Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4528. 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. 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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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=-5,116=1/1,2,3; 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; -------------- opt_da_ts_endo -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33305 -0.70154 -0.70139 C -1.41066 -1.36725 0.09989 C -1.41034 1.36729 0.10008 C -2.3329 0.70191 -0.70127 H -2.87039 -1.23947 -1.4792 H -2.87015 1.24009 -1.47897 C 0.41731 0.65662 -1.0855 H 1.21234 1.13608 -0.5335 C 0.22871 -0.71973 -1.24106 H 0.85085 -1.50204 -0.83166 H -1.28419 2.44239 -0.00393 H -1.28473 -2.44236 -0.00435 C -1.03474 0.77905 1.44422 H -0.07993 1.18296 1.79204 H -1.78321 1.14042 2.16162 C -1.0349 -0.77934 1.4441 H -0.08014 -1.18351 1.79177 H -1.78339 -1.14067 2.16149 C -0.5629 -0.98155 -2.46314 C -0.09495 1.30406 -2.31317 O -0.70328 0.32828 -3.10289 O -0.10228 2.46265 -2.63371 O -0.86811 -1.99711 -3.0294 Add virtual bond connecting atoms C7 and C3 Dist= 4.33D+00. Add virtual bond connecting atoms C9 and C2 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,9) 2.2147 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.2915 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3979 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4795 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4794 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4645 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3949 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.576 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1775 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.648 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 90.1229 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.642 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.3319 calculate D2E/DX2 analytically ! ! A7 A(9,2,12) 98.3546 calculate D2E/DX2 analytically ! ! A8 A(9,2,16) 103.9004 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.1114 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 94.735 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.6431 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.3294 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 99.4743 calculate D2E/DX2 analytically ! ! A14 A(7,3,13) 98.1016 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.1103 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5761 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6481 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1771 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 100.6605 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 104.7925 calculate D2E/DX2 analytically ! ! A21 A(3,7,20) 91.0 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.3864 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 118.992 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 106.9669 calculate D2E/DX2 analytically ! ! A25 A(2,9,7) 108.6846 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 89.1468 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 93.0 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.3861 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.7772 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 119.5457 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.8152 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.4397 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8488 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.4164 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6835 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2158 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8479 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.8143 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.4411 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6843 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2154 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.4165 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 104.7063 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 132.412 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.7006 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 108.3401 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 130.1764 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.3703 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6662 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.4804 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.175 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.5871 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 95.0584 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6363 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -158.8742 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0024 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.619 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6147 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0019 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,7) 70.3702 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,10) -161.2215 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,19) -41.6789 calculate D2E/DX2 analytically ! ! D14 D(12,2,9,7) -169.6166 calculate D2E/DX2 analytically ! ! D15 D(12,2,9,10) -41.2083 calculate D2E/DX2 analytically ! ! D16 D(12,2,9,19) 78.3343 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,7) -49.973 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,10) 78.4353 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,19) -162.0222 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6801 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.7747 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.1021 calculate D2E/DX2 analytically ! ! D23 D(9,2,16,13) 64.4602 calculate D2E/DX2 analytically ! ! D24 D(9,2,16,17) -61.6344 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,18) -175.7576 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.1982 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1036 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.0196 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.4575 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -99.0808 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 170.1775 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.6392 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.5911 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 158.8706 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,8) 179.6766 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,9) -47.9432 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 59.9039 calculate D2E/DX2 analytically ! ! D38 D(11,3,7,8) 58.5471 calculate D2E/DX2 analytically ! ! D39 D(11,3,7,9) -169.0728 calculate D2E/DX2 analytically ! ! D40 D(11,3,7,20) -61.2256 calculate D2E/DX2 analytically ! ! D41 D(13,3,7,8) -59.7758 calculate D2E/DX2 analytically ! ! D42 D(13,3,7,9) 72.6043 calculate D2E/DX2 analytically ! ! D43 D(13,3,7,20) -179.5485 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.7799 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.0975 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6849 calculate D2E/DX2 analytically ! ! D47 D(7,3,13,14) 59.6652 calculate D2E/DX2 analytically ! ! D48 D(7,3,13,15) 173.7879 calculate D2E/DX2 analytically ! ! D49 D(7,3,13,16) -66.4297 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1041 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.0185 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.1991 calculate D2E/DX2 analytically ! ! D53 D(3,7,9,2) -12.3331 calculate D2E/DX2 analytically ! ! D54 D(3,7,9,10) -115.6112 calculate D2E/DX2 analytically ! ! D55 D(3,7,9,19) 88.0548 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,2) 103.278 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -156.3341 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,2) -108.04 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 148.6818 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -7.6521 calculate D2E/DX2 analytically ! ! D62 D(3,7,20,21) -99.4939 calculate D2E/DX2 analytically ! ! D63 D(3,7,20,22) 76.5983 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 157.7268 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) -26.181 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 6.3075 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) -177.6003 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,21) 117.2164 calculate D2E/DX2 analytically ! ! D69 D(2,9,19,23) -75.4663 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) 6.1314 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) 173.4488 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -152.0636 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) 15.2537 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0027 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 125.6238 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1736 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -125.6306 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.004 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.1986 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.1672 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2062 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0036 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) -2.0607 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -171.0774 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -2.4719 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -178.9755 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333054 -0.701540 -0.701389 2 6 0 -1.410663 -1.367253 0.099887 3 6 0 -1.410335 1.367289 0.100084 4 6 0 -2.332902 0.701912 -0.701268 5 1 0 -2.870391 -1.239466 -1.479202 6 1 0 -2.870148 1.240092 -1.478970 7 6 0 0.417309 0.656625 -1.085500 8 1 0 1.212343 1.136080 -0.533500 9 6 0 0.228707 -0.719731 -1.241058 10 1 0 0.850845 -1.502037 -0.831664 11 1 0 -1.284193 2.442390 -0.003925 12 1 0 -1.284733 -2.442358 -0.004345 13 6 0 -1.034744 0.779048 1.444223 14 1 0 -0.079927 1.182960 1.792035 15 1 0 -1.783206 1.140421 2.161624 16 6 0 -1.034896 -0.779336 1.444095 17 1 0 -0.080139 -1.183506 1.791772 18 1 0 -1.783387 -1.140673 2.161487 19 6 0 -0.562899 -0.981552 -2.463143 20 6 0 -0.094953 1.304065 -2.313174 21 8 0 -0.703275 0.328279 -3.102892 22 8 0 -0.102281 2.462652 -2.633710 23 8 0 -0.868109 -1.997112 -3.029396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391410 0.000000 3 C 2.402878 2.734542 0.000000 4 C 1.403452 2.402877 1.391410 0.000000 5 H 1.087699 2.154219 3.379509 2.159404 0.000000 6 H 2.159407 3.379517 2.154216 1.087700 2.479558 7 C 3.091383 2.973669 2.291492 2.777291 3.815643 8 H 3.996858 3.680763 2.708012 3.575670 4.817291 9 C 2.618051 2.214713 2.973344 2.978974 3.151388 10 H 3.285572 2.449566 3.770162 3.874357 3.786271 11 H 3.386866 3.813155 1.087461 2.148335 4.271830 12 H 2.148324 1.087462 3.813147 3.386856 2.477189 13 C 2.912284 2.560305 1.514532 2.508844 3.998801 14 H 3.852932 3.337336 2.160246 3.394682 4.935162 15 H 3.448477 3.267717 2.107237 2.947983 4.483464 16 C 2.508858 1.514511 2.560336 2.912301 3.482302 17 H 3.394668 2.160216 3.337332 3.852920 4.299757 18 H 2.948055 2.107239 3.267786 3.448544 3.800783 19 C 2.513092 2.727011 3.578453 3.011837 2.521741 20 C 3.410191 3.832740 2.749190 2.822986 3.855920 21 O 3.079598 3.692292 3.440717 2.926275 3.128991 22 O 4.326930 4.883912 3.222492 3.436598 4.764557 23 O 3.040426 3.237823 4.626754 3.853639 2.643154 6 7 8 9 10 6 H 0.000000 7 C 3.361938 0.000000 8 H 4.191833 1.080121 0.000000 9 C 3.674291 1.397900 2.216352 0.000000 10 H 4.667341 2.216349 2.679411 1.080121 0.000000 11 H 2.477202 2.693301 2.866983 3.717308 4.560926 12 H 4.271826 3.697234 4.395522 2.605264 2.475754 13 C 3.482288 2.919408 3.014674 3.324663 3.733425 14 H 4.299776 2.967235 2.660878 3.593764 3.867731 15 H 3.800698 3.952232 4.029519 4.368776 4.783365 16 C 3.998818 3.251113 3.553841 2.968214 3.042597 17 H 4.935153 3.451410 3.529572 3.083591 2.801894 18 H 4.483527 4.314657 4.628278 3.975302 4.003588 19 C 3.350775 2.354215 3.370367 1.479419 2.220653 20 C 2.898568 1.479451 2.214607 2.312993 3.311134 21 O 2.857248 2.330964 3.305135 2.330953 3.305121 22 O 3.238698 2.434885 2.810501 3.489498 4.458092 23 O 4.109924 3.531763 4.513832 2.456188 2.833713 11 12 13 14 15 11 H 0.000000 12 H 4.884748 0.000000 13 C 2.219474 3.540946 0.000000 14 H 2.502377 4.221548 1.093523 0.000000 15 H 2.575605 4.216183 1.097930 1.743435 0.000000 16 C 3.540964 2.219468 1.558384 2.209894 2.181807 17 H 4.221539 2.502357 2.209905 2.366466 2.904800 18 H 4.216224 2.575630 2.181803 2.904745 2.281094 19 C 4.276844 2.949692 4.311595 4.798428 5.232627 20 C 2.835967 4.558723 3.908566 4.107023 4.785478 21 O 3.796121 4.197084 4.581411 5.007930 5.435160 22 O 2.883244 5.689541 4.509274 4.607096 5.250622 23 O 5.388486 3.085896 5.267647 5.829261 6.134184 16 17 18 19 20 16 C 0.000000 17 H 1.093523 0.000000 18 H 1.097932 1.743438 0.000000 19 C 3.940835 4.286973 4.785615 0.000000 20 C 4.397855 4.799876 5.371233 2.337842 0.000000 21 O 4.691682 5.160575 5.571189 1.464459 1.394944 22 O 5.292330 5.734096 6.229285 3.479052 1.202133 23 O 4.639280 4.952425 5.340083 1.202148 3.465330 21 22 23 21 O 0.000000 22 O 2.266468 0.000000 23 O 2.332384 4.542308 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 -0.776052 0.927930 1.201679 2 6 0 -1.409601 1.320041 0.026568 3 6 0 -1.094921 -1.352248 0.513977 4 6 0 -0.614571 -0.443572 1.451844 5 1 0 -0.213332 1.651563 1.787162 6 1 0 0.071942 -0.771547 2.229163 7 6 0 0.396594 -0.747004 -1.116973 8 1 0 0.105588 -1.417138 -1.912521 9 6 0 0.344033 0.649558 -1.148238 10 1 0 0.004843 1.259708 -1.972452 11 1 0 -0.841159 -2.405619 0.606638 12 1 0 -1.403200 2.367930 -0.264057 13 6 0 -2.371878 -1.037837 -0.237244 14 1 0 -2.436990 -1.626621 -1.156421 15 1 0 -3.198404 -1.389788 0.393973 16 6 0 -2.551187 0.485067 -0.515043 17 1 0 -2.709207 0.685975 -1.578273 18 1 0 -3.460908 0.839358 -0.012707 19 6 0 1.307679 1.208677 -0.174867 20 6 0 1.535873 -1.116832 -0.248615 21 8 0 2.043017 0.046982 0.329495 22 8 0 1.976915 -2.199057 0.033154 23 8 0 1.665695 2.332511 0.057471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394525 0.8984822 0.6622602 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 821.7064914099 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= 8.56D-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) = -612.666134939 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 9.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.14D-07 8.24D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-09 3.93D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-12 1.68D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19439 -19.15603 -19.13543 -10.33136 -10.31582 Alpha occ. eigenvalues -- -10.23820 -10.22938 -10.22810 -10.21955 -10.21939 Alpha occ. eigenvalues -- -10.21594 -10.20971 -10.20320 -1.10650 -1.05802 Alpha occ. eigenvalues -- -1.01126 -0.87515 -0.81196 -0.77337 -0.77117 Alpha occ. eigenvalues -- -0.68329 -0.64109 -0.62432 -0.60338 -0.56925 Alpha occ. eigenvalues -- -0.53599 -0.50498 -0.49452 -0.48861 -0.46801 Alpha occ. eigenvalues -- -0.45712 -0.44476 -0.43878 -0.43742 -0.42411 Alpha occ. eigenvalues -- -0.42033 -0.40052 -0.38542 -0.38404 -0.36273 Alpha occ. eigenvalues -- -0.35795 -0.34145 -0.31227 -0.29823 -0.27080 Alpha occ. eigenvalues -- -0.25885 -0.24230 Alpha virt. eigenvalues -- -0.06485 -0.05280 0.00813 0.05296 0.06091 Alpha virt. eigenvalues -- 0.09563 0.10503 0.11072 0.12041 0.13339 Alpha virt. eigenvalues -- 0.13999 0.14719 0.16295 0.17394 0.18147 Alpha virt. eigenvalues -- 0.19094 0.21000 0.21632 0.22263 0.24550 Alpha virt. eigenvalues -- 0.27178 0.27659 0.31198 0.32327 0.38686 Alpha virt. eigenvalues -- 0.39816 0.41232 0.43696 0.46314 0.47175 Alpha virt. eigenvalues -- 0.48908 0.50887 0.52181 0.53782 0.54792 Alpha virt. eigenvalues -- 0.55679 0.56948 0.59259 0.60409 0.61539 Alpha virt. eigenvalues -- 0.61870 0.64268 0.64789 0.66705 0.68383 Alpha virt. eigenvalues -- 0.70227 0.71205 0.72906 0.75107 0.77068 Alpha virt. eigenvalues -- 0.77650 0.79382 0.81002 0.81788 0.82547 Alpha virt. eigenvalues -- 0.83453 0.83860 0.84445 0.85542 0.85905 Alpha virt. eigenvalues -- 0.86239 0.87782 0.89864 0.90548 0.93124 Alpha virt. eigenvalues -- 0.93795 0.95408 0.97943 1.00805 1.01568 Alpha virt. eigenvalues -- 1.03755 1.05652 1.06047 1.08992 1.10231 Alpha virt. eigenvalues -- 1.12895 1.16044 1.18785 1.21265 1.22597 Alpha virt. eigenvalues -- 1.25267 1.32339 1.34615 1.36464 1.39668 Alpha virt. eigenvalues -- 1.41845 1.43633 1.43926 1.48484 1.52065 Alpha virt. eigenvalues -- 1.52922 1.55262 1.58816 1.61898 1.64088 Alpha virt. eigenvalues -- 1.66990 1.70137 1.72366 1.75558 1.76249 Alpha virt. eigenvalues -- 1.78330 1.79138 1.80506 1.81962 1.83292 Alpha virt. eigenvalues -- 1.83696 1.86455 1.88000 1.88799 1.89784 Alpha virt. eigenvalues -- 1.91846 1.94599 1.95325 1.98636 2.02785 Alpha virt. eigenvalues -- 2.03343 2.03465 2.07054 2.08522 2.10556 Alpha virt. eigenvalues -- 2.15814 2.19254 2.22129 2.23418 2.24838 Alpha virt. eigenvalues -- 2.27173 2.28689 2.29402 2.31085 2.36250 Alpha virt. eigenvalues -- 2.38003 2.38878 2.42631 2.43790 2.46549 Alpha virt. eigenvalues -- 2.49799 2.56776 2.57861 2.62671 2.64649 Alpha virt. eigenvalues -- 2.65012 2.66032 2.69155 2.69886 2.72191 Alpha virt. eigenvalues -- 2.76506 2.80310 2.83081 2.89785 2.91474 Alpha virt. eigenvalues -- 2.99877 3.02809 3.08594 3.12467 3.22465 Alpha virt. eigenvalues -- 4.07960 4.11028 4.16341 4.20043 4.27213 Alpha virt. eigenvalues -- 4.38434 4.40821 4.42534 4.53243 4.58345 Alpha virt. eigenvalues -- 4.64178 4.74815 4.90516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982618 0.528383 -0.036369 0.503225 0.374469 -0.045391 2 C 0.528383 4.995186 -0.020525 -0.045265 -0.049411 0.005557 3 C -0.036369 -0.020525 4.979321 0.538637 0.005407 -0.045809 4 C 0.503225 -0.045265 0.538637 4.943292 -0.043844 0.373713 5 H 0.374469 -0.049411 0.005407 -0.043844 0.531784 -0.005799 6 H -0.045391 0.005557 -0.045809 0.373713 -0.005799 0.547204 7 C -0.043161 -0.020807 0.102224 -0.002380 0.000030 0.000435 8 H 0.000506 0.000202 -0.004001 0.000735 0.000004 -0.000074 9 C -0.005385 0.100120 -0.018204 -0.044929 -0.000124 0.000132 10 H -0.000530 -0.005691 0.000840 0.000984 -0.000064 0.000006 11 H 0.006848 0.000146 0.364820 -0.038331 -0.000114 -0.006335 12 H -0.039639 0.363274 0.000150 0.006986 -0.005847 -0.000118 13 C -0.029351 -0.030580 0.371859 -0.031738 -0.000045 0.005094 14 H 0.000720 0.001148 -0.031952 0.003500 0.000011 -0.000144 15 H 0.001655 0.001688 -0.035149 -0.006146 0.000005 -0.000114 16 C -0.029337 0.374492 -0.032921 -0.027989 0.004717 -0.000082 17 H 0.003626 -0.031809 0.001293 0.000703 -0.000123 0.000011 18 H -0.006092 -0.034768 0.001613 0.001615 -0.000153 -0.000002 19 C -0.000686 -0.016097 -0.000980 -0.006124 0.005732 -0.000758 20 C 0.000345 0.001236 -0.005961 -0.009489 0.000161 0.002454 21 O -0.003655 -0.000204 -0.005870 0.009250 -0.001435 0.000086 22 O 0.000321 0.000010 -0.004037 -0.004009 0.000004 0.000472 23 O -0.011476 -0.002950 0.000066 -0.000004 0.002855 -0.000012 7 8 9 10 11 12 1 C -0.043161 0.000506 -0.005385 -0.000530 0.006848 -0.039639 2 C -0.020807 0.000202 0.100120 -0.005691 0.000146 0.363274 3 C 0.102224 -0.004001 -0.018204 0.000840 0.364820 0.000150 4 C -0.002380 0.000735 -0.044929 0.000984 -0.038331 0.006986 5 H 0.000030 0.000004 -0.000124 -0.000064 -0.000114 -0.005847 6 H 0.000435 -0.000074 0.000132 0.000006 -0.006335 -0.000118 7 C 5.415128 0.359229 0.356947 -0.028268 -0.015038 0.001773 8 H 0.359229 0.527991 -0.032140 -0.002294 -0.000055 -0.000029 9 C 0.356947 -0.032140 5.412141 0.356385 0.001415 -0.014612 10 H -0.028268 -0.002294 0.356385 0.519405 -0.000034 -0.000929 11 H -0.015038 -0.000055 0.001415 -0.000034 0.551447 -0.000004 12 H 0.001773 -0.000029 -0.014612 -0.000929 -0.000004 0.560614 13 C -0.010966 -0.001695 -0.007356 -0.000098 -0.044694 0.004669 14 H -0.003445 0.002049 0.001229 -0.000100 -0.001251 -0.000138 15 H 0.001882 0.000044 0.000103 0.000009 -0.000914 -0.000094 16 C -0.007488 -0.000195 -0.010056 -0.002057 0.004700 -0.045292 17 H 0.001434 -0.000090 -0.002589 0.001947 -0.000136 -0.001399 18 H 0.000124 0.000003 0.001695 0.000011 -0.000096 -0.000640 19 C -0.027514 0.004048 0.317920 -0.028307 -0.000001 -0.000695 20 C 0.320911 -0.026716 -0.022653 0.003457 -0.000015 -0.000060 21 O -0.095591 0.002812 -0.100216 0.002558 0.000103 0.000066 22 O -0.076627 0.000499 0.003613 -0.000038 0.005150 0.000000 23 O 0.003477 -0.000028 -0.066606 -0.000234 0.000001 0.002898 13 14 15 16 17 18 1 C -0.029351 0.000720 0.001655 -0.029337 0.003626 -0.006092 2 C -0.030580 0.001148 0.001688 0.374492 -0.031809 -0.034768 3 C 0.371859 -0.031952 -0.035149 -0.032921 0.001293 0.001613 4 C -0.031738 0.003500 -0.006146 -0.027989 0.000703 0.001615 5 H -0.000045 0.000011 0.000005 0.004717 -0.000123 -0.000153 6 H 0.005094 -0.000144 -0.000114 -0.000082 0.000011 -0.000002 7 C -0.010966 -0.003445 0.001882 -0.007488 0.001434 0.000124 8 H -0.001695 0.002049 0.000044 -0.000195 -0.000090 0.000003 9 C -0.007356 0.001229 0.000103 -0.010056 -0.002589 0.001695 10 H -0.000098 -0.000100 0.000009 -0.002057 0.001947 0.000011 11 H -0.044694 -0.001251 -0.000914 0.004700 -0.000136 -0.000096 12 H 0.004669 -0.000138 -0.000094 -0.045292 -0.001399 -0.000640 13 C 5.058568 0.365027 0.373243 0.326880 -0.028759 -0.031355 14 H 0.365027 0.581326 -0.038532 -0.028713 -0.008992 0.004147 15 H 0.373243 -0.038532 0.574062 -0.032384 0.004270 -0.011591 16 C 0.326880 -0.028713 -0.032384 5.054397 0.363582 0.374855 17 H -0.028759 -0.008992 0.004270 0.363582 0.581487 -0.037917 18 H -0.031355 0.004147 -0.011591 0.374855 -0.037917 0.565977 19 C 0.000032 -0.000004 0.000003 0.000841 0.000119 -0.000013 20 C 0.000531 0.000165 -0.000014 0.000160 -0.000008 0.000000 21 O 0.000007 0.000002 -0.000001 -0.000012 0.000001 0.000000 22 O 0.000169 0.000009 -0.000004 0.000000 0.000000 0.000000 23 O -0.000002 0.000000 0.000000 0.000098 0.000003 -0.000002 19 20 21 22 23 1 C -0.000686 0.000345 -0.003655 0.000321 -0.011476 2 C -0.016097 0.001236 -0.000204 0.000010 -0.002950 3 C -0.000980 -0.005961 -0.005870 -0.004037 0.000066 4 C -0.006124 -0.009489 0.009250 -0.004009 -0.000004 5 H 0.005732 0.000161 -0.001435 0.000004 0.002855 6 H -0.000758 0.002454 0.000086 0.000472 -0.000012 7 C -0.027514 0.320911 -0.095591 -0.076627 0.003477 8 H 0.004048 -0.026716 0.002812 0.000499 -0.000028 9 C 0.317920 -0.022653 -0.100216 0.003613 -0.066606 10 H -0.028307 0.003457 0.002558 -0.000038 -0.000234 11 H -0.000001 -0.000015 0.000103 0.005150 0.000001 12 H -0.000695 -0.000060 0.000066 0.000000 0.002898 13 C 0.000032 0.000531 0.000007 0.000169 -0.000002 14 H -0.000004 0.000165 0.000002 0.000009 0.000000 15 H 0.000003 -0.000014 -0.000001 -0.000004 0.000000 16 C 0.000841 0.000160 -0.000012 0.000000 0.000098 17 H 0.000119 -0.000008 0.000001 0.000000 0.000003 18 H -0.000013 0.000000 0.000000 0.000000 -0.000002 19 C 4.354068 -0.023363 0.201856 0.000615 0.583526 20 C -0.023363 4.317674 0.207329 0.603443 0.000155 21 O 0.201856 0.207329 8.395377 -0.067022 -0.058019 22 O 0.000615 0.603443 -0.067022 8.005371 -0.000024 23 O 0.583526 0.000155 -0.058019 -0.000024 8.001166 Mulliken charges: 1 1 C -0.151644 2 C -0.113337 3 C -0.124452 4 C -0.122392 5 H 0.181781 6 H 0.169475 7 C -0.232313 8 H 0.169197 9 C -0.226831 10 H 0.183042 11 H 0.172386 12 H 0.169065 13 C -0.289441 14 H 0.153938 15 H 0.167978 16 C -0.288197 17 H 0.153347 18 H 0.172589 19 C 0.635782 20 C 0.630256 21 O -0.487425 22 O -0.467916 23 O -0.454888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030136 2 C 0.055729 3 C 0.047934 4 C 0.047083 7 C -0.063116 9 C -0.043789 13 C 0.032475 16 C 0.037739 19 C 0.635782 20 C 0.630256 21 O -0.487425 22 O -0.467916 23 O -0.454888 APT charges: 1 1 C -0.464851 2 C -0.481819 3 C -0.498347 4 C -0.481026 5 H 0.484167 6 H 0.472699 7 C -0.592508 8 H 0.551136 9 C -0.598172 10 H 0.544544 11 H 0.504155 12 H 0.522307 13 C -0.984328 14 H 0.467322 15 H 0.606154 16 C -1.006386 17 H 0.476908 18 H 0.622448 19 C -0.326829 20 C -0.376903 21 O -0.216579 22 O 0.381233 23 O 0.394674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019317 2 C 0.040489 3 C 0.005807 4 C -0.008327 7 C -0.041372 9 C -0.053628 13 C 0.089148 16 C 0.092970 19 C -0.326829 20 C -0.376903 21 O -0.216579 22 O 0.381233 23 O 0.394674 Electronic spatial extent (au): = 1867.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9859 Y= 0.2957 Z= -1.7079 Tot= 6.2318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8856 YY= -81.9384 ZZ= -69.7388 XY= 1.0441 XZ= -0.5714 YZ= -0.2934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6980 YY= -4.7508 ZZ= 7.4488 XY= 1.0441 XZ= -0.5714 YZ= -0.2934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0358 YYY= -0.4472 ZZZ= -2.0985 XYY= -26.4815 XXY= 4.0125 XXZ= -7.7466 XZZ= 8.2859 YZZ= 0.4707 YYZ= -2.2653 XYZ= 0.9778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1213.4365 YYYY= -860.5435 ZZZZ= -348.9359 XXXY= 10.1410 XXXZ= -8.2667 YYYX= 2.8256 YYYZ= -2.0796 ZZZX= 17.8999 ZZZY= 1.3688 XXYY= -379.3875 XXZZ= -265.5730 YYZZ= -179.8096 XXYZ= -2.1723 YYXZ= 0.5427 ZZXY= -0.2914 N-N= 8.217064914099D+02 E-N=-3.070871166267D+03 KE= 6.070901601651D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 186.243 -11.057 229.296 -10.135 0.687 166.849 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016071042 0.006825194 0.003977152 2 6 0.000059404 -0.000167187 0.002271429 3 6 -0.000068758 -0.002038317 0.001170189 4 6 -0.009278400 0.000562922 0.004470414 5 1 -0.000689375 0.000794157 0.002954578 6 1 0.000582668 -0.000947960 0.000993945 7 6 -0.002104413 -0.005123885 -0.011697821 8 1 -0.001350457 0.000113334 0.004880736 9 6 -0.000062653 -0.004031176 0.013798525 10 1 0.001546700 -0.001764184 0.000222998 11 1 0.000019643 -0.000473252 -0.001444715 12 1 -0.001496715 -0.000123737 -0.001028834 13 6 0.000686380 -0.000569095 -0.001296854 14 1 0.001595036 -0.000564401 -0.000704019 15 1 -0.000124679 -0.000061861 0.000301416 16 6 0.002402194 0.001772153 -0.003406367 17 1 0.002111937 0.000160679 -0.000742136 18 1 -0.000176173 -0.000692711 -0.000386684 19 6 0.034499441 0.020205472 -0.030651058 20 6 -0.004361662 -0.003092072 0.002353869 21 8 -0.007246104 -0.022842922 0.010399047 22 8 0.003991313 0.003419688 -0.003447791 23 8 -0.004464284 0.008639160 0.007011982 ------------------------------------------------------------------- Cartesian Forces: Max 0.034499441 RMS 0.007922447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025517278 RMS 0.004854712 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02682 0.00052 0.00161 0.00739 0.01122 Eigenvalues --- 0.01322 0.01351 0.01598 0.01738 0.01817 Eigenvalues --- 0.02015 0.02307 0.02552 0.02970 0.03153 Eigenvalues --- 0.03309 0.03991 0.04038 0.04327 0.04536 Eigenvalues --- 0.04711 0.04783 0.04948 0.05130 0.06121 Eigenvalues --- 0.07036 0.07349 0.07391 0.08480 0.09056 Eigenvalues --- 0.09524 0.10346 0.11743 0.11930 0.12159 Eigenvalues --- 0.13752 0.15097 0.17417 0.18862 0.21688 Eigenvalues --- 0.24053 0.25078 0.25203 0.26424 0.27733 Eigenvalues --- 0.29070 0.32462 0.32624 0.33051 0.33332 Eigenvalues --- 0.34128 0.34370 0.35872 0.35908 0.36030 Eigenvalues --- 0.36120 0.37633 0.37822 0.40695 0.41728 Eigenvalues --- 0.43131 0.89066 0.91539 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D3 1 0.56102 0.55048 0.17428 -0.14388 -0.14287 D72 D46 D33 D20 D6 1 -0.14034 -0.13031 0.12886 0.12869 -0.11741 RFO step: Lambda0=4.024974100D-05 Lambda=-2.31864596D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07457223 RMS(Int)= 0.00273441 Iteration 2 RMS(Cart)= 0.00379345 RMS(Int)= 0.00110846 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00110845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.01007 0.00000 0.00185 0.00120 2.63058 R2 2.65214 -0.00147 0.00000 0.00300 0.00212 2.65426 R3 2.05545 -0.00217 0.00000 -0.00154 -0.00154 2.05391 R4 4.18520 0.01338 0.00000 0.04786 0.04724 4.23244 R5 2.05501 0.00004 0.00000 -0.00007 -0.00007 2.05494 R6 2.86201 -0.00403 0.00000 -0.00376 -0.00379 2.85822 R7 2.62938 0.00208 0.00000 -0.00164 -0.00182 2.62756 R8 4.33029 0.00645 0.00000 0.03838 0.03911 4.36941 R9 2.05500 -0.00032 0.00000 -0.00017 -0.00017 2.05483 R10 2.86205 -0.00311 0.00000 -0.00501 -0.00447 2.85758 R11 2.05546 -0.00146 0.00000 -0.00188 -0.00188 2.05358 R12 2.04113 0.00155 0.00000 0.00346 0.00346 2.04459 R13 2.64165 -0.00217 0.00000 -0.01033 -0.01053 2.63111 R14 2.79576 0.00151 0.00000 -0.00661 -0.00720 2.78856 R15 2.04113 0.00226 0.00000 0.00354 0.00354 2.04467 R16 2.79570 -0.00141 0.00000 0.01047 0.01102 2.80672 R17 2.06646 0.00096 0.00000 0.00229 0.00229 2.06875 R18 2.07479 0.00026 0.00000 0.00106 0.00106 2.07585 R19 2.94492 -0.00536 0.00000 -0.00557 -0.00491 2.94000 R20 2.06646 0.00154 0.00000 0.00411 0.00411 2.07057 R21 2.07479 0.00010 0.00000 0.00025 0.00025 2.07505 R22 2.76743 -0.02552 0.00000 -0.16238 -0.16165 2.60578 R23 2.27173 -0.00946 0.00000 0.00116 0.00116 2.27289 R24 2.63606 -0.00152 0.00000 0.02045 0.02019 2.65625 R25 2.27170 0.00418 0.00000 -0.00139 -0.00139 2.27031 A1 2.06954 -0.00109 0.00000 -0.00519 -0.00623 2.06331 A2 2.09749 0.00053 0.00000 -0.00371 -0.00319 2.09430 A3 2.08825 0.00008 0.00000 0.00465 0.00490 2.09315 A4 1.57294 0.01534 0.00000 0.08675 0.08721 1.66015 A5 2.08815 0.00095 0.00000 -0.00493 -0.00597 2.08218 A6 2.08273 -0.00342 0.00000 0.00956 0.01182 2.09455 A7 1.71661 -0.00086 0.00000 -0.00489 -0.00472 1.71189 A8 1.81340 -0.01170 0.00000 -0.09221 -0.09421 1.71920 A9 2.02653 0.00120 0.00000 -0.00034 -0.00142 2.02510 A10 1.65344 0.01344 0.00000 0.05866 0.05922 1.71265 A11 2.08817 -0.00112 0.00000 -0.00922 -0.01001 2.07815 A12 2.08269 -0.00019 0.00000 0.01309 0.01442 2.09711 A13 1.73615 -0.00032 0.00000 -0.00611 -0.00579 1.73036 A14 1.71220 -0.01184 0.00000 -0.07712 -0.07822 1.63398 A15 2.02651 0.00058 0.00000 0.00607 0.00534 2.03185 A16 2.06954 -0.00106 0.00000 0.00047 -0.00004 2.06950 A17 2.08825 -0.00047 0.00000 -0.00047 -0.00026 2.08800 A18 2.09749 0.00118 0.00000 -0.00146 -0.00129 2.09620 A19 1.75686 -0.00765 0.00000 -0.07595 -0.07568 1.68118 A20 1.82897 0.00404 0.00000 0.01554 0.01377 1.84274 A21 1.58825 0.00573 0.00000 0.02272 0.02525 1.61350 A22 2.20586 0.00138 0.00000 0.00846 0.00814 2.21400 A23 2.07680 -0.00003 0.00000 0.01192 0.01138 2.08819 A24 1.86693 -0.00180 0.00000 0.00680 0.00574 1.87266 A25 1.89690 -0.00492 0.00000 -0.01516 -0.01491 1.88200 A26 1.55591 -0.00128 0.00000 -0.01053 -0.00978 1.54613 A27 1.62316 0.01319 0.00000 0.07478 0.07401 1.69717 A28 2.20585 0.00554 0.00000 0.02488 0.02359 2.22945 A29 1.91597 -0.00652 0.00000 -0.04184 -0.04131 1.87466 A30 2.08647 -0.00148 0.00000 -0.00022 -0.00006 2.08640 A31 1.93409 0.00001 0.00000 -0.00283 -0.00269 1.93140 A32 1.85772 -0.00023 0.00000 0.00798 0.00833 1.86605 A33 1.96958 0.00057 0.00000 -0.00474 -0.00552 1.96407 A34 1.83986 0.00049 0.00000 0.00298 0.00286 1.84272 A35 1.94924 -0.00039 0.00000 -0.00004 -0.00002 1.94922 A36 1.90618 -0.00045 0.00000 -0.00241 -0.00197 1.90421 A37 1.96957 0.00227 0.00000 0.00518 0.00379 1.97335 A38 1.93407 -0.00153 0.00000 -0.00526 -0.00465 1.92942 A39 1.85775 -0.00055 0.00000 0.00016 0.00044 1.85819 A40 1.94926 0.00036 0.00000 0.00193 0.00197 1.95123 A41 1.90617 -0.00149 0.00000 -0.00550 -0.00471 1.90146 A42 1.83987 0.00077 0.00000 0.00319 0.00298 1.84284 A43 1.82747 0.01046 0.00000 0.05690 0.05349 1.88096 A44 2.31103 -0.00240 0.00000 -0.03394 -0.03811 2.27292 A45 2.12408 -0.00636 0.00000 0.00784 0.00401 2.12809 A46 1.89089 0.00032 0.00000 -0.01455 -0.01604 1.87485 A47 2.27201 0.00007 0.00000 0.01845 0.01898 2.29099 A48 2.11831 -0.00017 0.00000 -0.00205 -0.00149 2.11682 A49 1.91404 -0.00183 0.00000 0.00164 0.00137 1.91541 D1 -1.23011 0.00771 0.00000 0.04017 0.04123 -1.18889 D2 -2.97011 -0.00025 0.00000 -0.00380 -0.00337 -2.97349 D3 0.62111 0.00257 0.00000 -0.01433 -0.01413 0.60698 D4 1.65908 0.00559 0.00000 0.02197 0.02273 1.68181 D5 -0.08092 -0.00236 0.00000 -0.02200 -0.02187 -0.10279 D6 -2.77288 0.00046 0.00000 -0.03253 -0.03263 -2.80551 D7 0.00004 -0.00150 0.00000 -0.00656 -0.00630 -0.00626 D8 2.89060 -0.00289 0.00000 -0.01326 -0.01338 2.87721 D9 -2.89052 0.00054 0.00000 0.01277 0.01339 -2.87714 D10 0.00003 -0.00086 0.00000 0.00606 0.00630 0.00633 D11 1.22819 -0.00715 0.00000 -0.05780 -0.05830 1.16989 D12 -2.81385 -0.00291 0.00000 -0.03902 -0.04039 -2.85424 D13 -0.72743 -0.00429 0.00000 -0.03884 -0.03928 -0.76671 D14 -2.96037 -0.00364 0.00000 -0.04841 -0.04811 -3.00848 D15 -0.71922 0.00060 0.00000 -0.02963 -0.03020 -0.74942 D16 1.36719 -0.00078 0.00000 -0.02945 -0.02908 1.33811 D17 -0.87219 -0.00629 0.00000 -0.07915 -0.07687 -0.94906 D18 1.36895 -0.00205 0.00000 -0.06037 -0.05896 1.30999 D19 -2.82782 -0.00343 0.00000 -0.06019 -0.05785 -2.88567 D20 -0.58783 -0.00227 0.00000 0.01794 0.01787 -0.56996 D21 -2.78859 -0.00330 0.00000 0.01554 0.01602 -2.77258 D22 1.50277 -0.00315 0.00000 0.01429 0.01457 1.51733 D23 1.12504 0.00785 0.00000 0.06904 0.06751 1.19256 D24 -1.07572 0.00683 0.00000 0.06664 0.06566 -1.01006 D25 -3.06755 0.00698 0.00000 0.06539 0.06421 -3.00334 D26 2.98797 0.00046 0.00000 0.00904 0.00874 2.99672 D27 0.78721 -0.00057 0.00000 0.00664 0.00689 0.79410 D28 -1.20462 -0.00042 0.00000 0.00539 0.00544 -1.19918 D29 1.15990 -0.00736 0.00000 -0.03503 -0.03562 1.12428 D30 -1.72929 -0.00571 0.00000 -0.02843 -0.02866 -1.75794 D31 2.97016 0.00016 0.00000 -0.00871 -0.00892 2.96124 D32 0.08097 0.00181 0.00000 -0.00212 -0.00196 0.07901 D33 -0.62118 -0.00148 0.00000 0.01742 0.01728 -0.60390 D34 2.77281 0.00017 0.00000 0.02401 0.02425 2.79706 D35 3.13595 0.00304 0.00000 0.01916 0.01890 -3.12834 D36 -0.83677 0.00257 0.00000 -0.00362 -0.00346 -0.84023 D37 1.04552 0.00275 0.00000 0.01148 0.01166 1.05718 D38 1.02184 0.00097 0.00000 0.01552 0.01525 1.03709 D39 -2.95088 0.00050 0.00000 -0.00726 -0.00712 -2.95799 D40 -1.06859 0.00068 0.00000 0.00785 0.00801 -1.06058 D41 -1.04329 0.00359 0.00000 0.03126 0.02967 -1.01362 D42 1.26718 0.00313 0.00000 0.00847 0.00731 1.27449 D43 -3.13371 0.00330 0.00000 0.02358 0.02243 -3.11128 D44 2.78868 0.00300 0.00000 -0.01579 -0.01608 2.77260 D45 -1.50268 0.00345 0.00000 -0.00929 -0.00947 -1.51216 D46 0.58791 0.00308 0.00000 -0.00979 -0.00968 0.57823 D47 1.04136 -0.00565 0.00000 -0.04182 -0.04152 0.99984 D48 3.03317 -0.00520 0.00000 -0.03532 -0.03490 2.99827 D49 -1.15942 -0.00558 0.00000 -0.03582 -0.03511 -1.19453 D50 -0.78722 0.00100 0.00000 0.00551 0.00550 -0.78171 D51 1.20460 0.00144 0.00000 0.01200 0.01212 1.21672 D52 -2.98799 0.00107 0.00000 0.01150 0.01191 -2.97608 D53 -0.21525 0.00206 0.00000 0.03918 0.03941 -0.17584 D54 -2.01780 0.00502 0.00000 0.05309 0.05326 -1.96454 D55 1.53685 0.01231 0.00000 0.10073 0.10008 1.63693 D56 1.80254 -0.00395 0.00000 -0.04703 -0.04795 1.75459 D57 0.00000 -0.00099 0.00000 -0.03312 -0.03410 -0.03411 D58 -2.72854 0.00630 0.00000 0.01452 0.01271 -2.71583 D59 -1.88565 -0.00498 0.00000 0.00731 0.00538 -1.88028 D60 2.59499 -0.00203 0.00000 0.02121 0.01923 2.61421 D61 -0.13355 0.00526 0.00000 0.06886 0.06604 -0.06751 D62 -1.73650 -0.00688 0.00000 -0.02851 -0.02934 -1.76584 D63 1.33689 -0.00301 0.00000 0.00301 0.00364 1.34053 D64 2.75285 -0.00134 0.00000 0.04430 0.04193 2.79478 D65 -0.45694 0.00253 0.00000 0.07582 0.07491 -0.38203 D66 0.11009 -0.00098 0.00000 -0.00415 -0.00580 0.10429 D67 -3.09971 0.00289 0.00000 0.02737 0.02719 -3.07252 D68 2.04581 -0.00732 0.00000 -0.09302 -0.09587 1.94994 D69 -1.31714 0.00129 0.00000 0.07427 0.07204 -1.24509 D70 0.10701 -0.00608 0.00000 -0.09882 -0.09970 0.00732 D71 3.02725 0.00253 0.00000 0.06847 0.06821 3.09547 D72 -2.65401 -0.00139 0.00000 -0.06272 -0.06500 -2.71901 D73 0.26623 0.00722 0.00000 0.10458 0.10292 0.36914 D74 -0.00005 0.00036 0.00000 -0.00644 -0.00667 -0.00672 D75 2.19255 0.00040 0.00000 -0.00786 -0.00833 2.18422 D76 -2.06252 0.00063 0.00000 -0.00621 -0.00643 -2.06895 D77 -2.19267 0.00022 0.00000 0.00113 0.00128 -2.19139 D78 -0.00007 0.00025 0.00000 -0.00029 -0.00038 -0.00045 D79 2.02805 0.00048 0.00000 0.00136 0.00152 2.02956 D80 2.06241 0.00013 0.00000 -0.00101 -0.00099 2.06141 D81 -2.02818 0.00016 0.00000 -0.00243 -0.00265 -2.03084 D82 -0.00006 0.00040 0.00000 -0.00078 -0.00076 -0.00082 D83 -0.03597 0.00535 0.00000 0.09435 0.09585 0.05989 D84 -2.98586 -0.00242 0.00000 -0.04297 -0.04777 -3.03363 D85 -0.04314 -0.00296 0.00000 -0.05847 -0.05815 -0.10129 D86 -3.12371 -0.00643 0.00000 -0.08769 -0.08819 3.07128 Item Value Threshold Converged? Maximum Force 0.025517 0.000450 NO RMS Force 0.004855 0.000300 NO Maximum Displacement 0.331571 0.001800 NO RMS Displacement 0.075529 0.001200 NO Predicted change in Energy=-1.419474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446021 -0.683016 -0.664417 2 6 0 -1.482897 -1.355113 0.082887 3 6 0 -1.466046 1.372605 0.102670 4 6 0 -2.432685 0.721467 -0.655595 5 1 0 -3.014149 -1.215165 -1.422943 6 1 0 -2.996919 1.268893 -1.405857 7 6 0 0.399807 0.650433 -1.056331 8 1 0 1.128107 1.158470 -0.438193 9 6 0 0.241250 -0.725307 -1.200459 10 1 0 0.831042 -1.510997 -0.747090 11 1 0 -1.337368 2.445980 -0.014311 12 1 0 -1.374692 -2.430936 -0.032829 13 6 0 -1.000632 0.778082 1.412853 14 1 0 -0.019468 1.176223 1.690791 15 1 0 -1.693225 1.132186 2.188485 16 6 0 -1.006203 -0.777610 1.397011 17 1 0 -0.027743 -1.190741 1.666269 18 1 0 -1.701116 -1.139490 2.166355 19 6 0 -0.407573 -0.962546 -2.515265 20 6 0 -0.058114 1.278612 -2.310613 21 8 0 -0.605944 0.263638 -3.114043 22 8 0 -0.051792 2.424612 -2.671169 23 8 0 -0.692649 -1.993032 -3.066138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392044 0.000000 3 C 2.402988 2.727841 0.000000 4 C 1.404574 2.399924 1.390444 0.000000 5 H 1.086883 2.152171 3.379448 2.162746 0.000000 6 H 2.159437 3.375504 2.151739 1.086705 2.484177 7 C 3.167084 2.977348 2.312190 2.861581 3.907679 8 H 4.026989 3.661552 2.658574 3.594088 4.874644 9 C 2.740539 2.239713 3.002372 3.088682 3.299558 10 H 3.381055 2.463224 3.783367 3.955273 3.915327 11 H 3.382656 3.805119 1.087372 2.141240 4.266125 12 H 2.145198 1.087425 3.807049 3.383021 2.469481 13 C 2.922158 2.559670 1.512167 2.516438 4.008619 14 H 3.859007 3.336861 2.157147 3.396461 4.937833 15 H 3.464204 3.265645 2.111880 2.967201 4.505254 16 C 2.516249 1.512504 2.551509 2.914665 3.489333 17 H 3.396756 2.156754 3.329309 3.851147 4.296795 18 H 2.962519 2.105933 3.259551 3.458577 3.822675 19 C 2.767499 2.839159 3.664270 3.224182 2.837468 20 C 3.501435 3.833451 2.795539 2.947555 3.968000 21 O 3.206666 3.689140 3.509533 3.096862 3.293346 22 O 4.406443 4.890726 3.286490 3.554137 4.856089 23 O 3.249418 3.308744 4.686896 4.025785 2.948648 6 7 8 9 10 6 H 0.000000 7 C 3.470217 0.000000 8 H 4.238443 1.081951 0.000000 9 C 3.808511 1.392326 2.217246 0.000000 10 H 4.776510 2.225618 2.703650 1.081993 0.000000 11 H 2.464963 2.706949 2.813525 3.735779 4.571284 12 H 4.266797 3.700167 4.394559 2.623699 2.494337 13 C 3.488722 2.841548 2.846506 3.260652 3.641466 14 H 4.296863 2.828238 2.418640 3.470320 3.726633 15 H 3.825912 3.891234 3.854873 4.321738 4.687851 16 C 4.000899 3.167816 3.416381 2.881966 2.917276 17 H 4.929884 3.314404 3.359098 2.916696 2.581546 18 H 4.498901 4.243042 4.479820 3.908935 3.877887 19 C 3.593719 2.319924 3.342342 1.485250 2.227422 20 C 3.074939 1.475643 2.219800 2.310357 3.319205 21 O 3.105672 2.322782 3.311771 2.314638 3.288878 22 O 3.407414 2.441179 2.825147 3.488674 4.468836 23 O 4.325083 3.495810 4.489232 2.441321 2.816376 11 12 13 14 15 11 H 0.000000 12 H 4.877094 0.000000 13 C 2.220827 3.539451 0.000000 14 H 2.501303 4.221267 1.094736 0.000000 15 H 2.589402 4.210883 1.098490 1.746740 0.000000 16 C 3.534549 2.216689 1.555783 2.208488 2.178475 17 H 4.214879 2.497856 2.210656 2.367106 2.905603 18 H 4.212269 2.571146 2.176126 2.901142 2.271797 19 C 4.328665 3.042035 4.337237 4.734540 5.307172 20 C 2.876151 4.547793 3.873380 4.002901 4.789250 21 O 3.860820 4.164802 4.573097 4.925768 5.482094 22 O 2.951619 5.682186 4.504508 4.537204 5.289698 23 O 5.425323 3.139730 5.275916 5.755495 6.195095 16 17 18 19 20 16 C 0.000000 17 H 1.095701 0.000000 18 H 1.098067 1.747252 0.000000 19 C 3.962129 4.204946 4.860260 0.000000 20 C 4.344352 4.681262 5.346954 2.277453 0.000000 21 O 4.646936 5.030001 5.572322 1.378917 1.405627 22 O 5.264524 5.646656 6.230949 3.409358 1.201398 23 O 4.636298 4.845765 5.396714 1.202759 3.417178 21 22 23 21 O 0.000000 22 O 2.274429 0.000000 23 O 2.258843 4.481325 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 -0.880206 0.909503 1.306855 2 6 0 -1.389900 1.350493 0.088855 3 6 0 -1.176279 -1.336753 0.506215 4 6 0 -0.767635 -0.474591 1.517661 5 1 0 -0.352659 1.601843 1.957757 6 1 0 -0.156714 -0.845495 2.336279 7 6 0 0.383165 -0.730780 -1.089765 8 1 0 0.031847 -1.403305 -1.861065 9 6 0 0.363065 0.661010 -1.122771 10 1 0 0.023755 1.299511 -1.927690 11 1 0 -0.939346 -2.394976 0.586239 12 1 0 -1.339396 2.408454 -0.157441 13 6 0 -2.354743 -0.975580 -0.369813 14 1 0 -2.320208 -1.531539 -1.312237 15 1 0 -3.257470 -1.327785 0.147600 16 6 0 -2.471105 0.557059 -0.610521 17 1 0 -2.496795 0.800374 -1.678556 18 1 0 -3.428280 0.910070 -0.204382 19 6 0 1.426408 1.142718 -0.204498 20 6 0 1.512907 -1.132950 -0.229844 21 8 0 2.048673 0.037077 0.335646 22 8 0 1.955986 -2.216293 0.041092 23 8 0 1.790492 2.261975 0.043167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2333701 0.8741082 0.6603015 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 818.5711714917 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= 8.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.006715 0.012849 0.012487 Ang= -2.19 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) = -612.680246088 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 -0.002615820 0.001661915 0.002546599 2 6 -0.000709474 -0.000797361 -0.001378101 3 6 -0.001264551 0.000909064 0.000603368 4 6 -0.001108174 0.001020432 0.001869343 5 1 -0.000397090 0.000271620 0.001079381 6 1 -0.000044272 0.000002673 0.000390949 7 6 0.001883955 -0.001552367 -0.006060527 8 1 -0.002239549 0.000346872 0.002317229 9 6 -0.001295032 -0.001651851 0.003687510 10 1 0.000612086 0.000862768 0.000888259 11 1 0.000272877 -0.000098672 -0.000621878 12 1 -0.001139602 -0.000084029 -0.000793305 13 6 -0.000584753 0.000022382 0.000283227 14 1 0.000162926 -0.000472188 -0.000208921 15 1 0.000098394 0.000108859 0.000041712 16 6 0.000416236 -0.000420239 0.000161986 17 1 0.000517633 0.000641789 -0.000728701 18 1 0.000442194 -0.000628538 0.000197773 19 6 0.013339952 -0.006275404 -0.003007635 20 6 -0.001615433 0.001909306 0.001322839 21 8 -0.004775271 0.006413007 -0.001973721 22 8 0.002083130 -0.000120981 -0.001099259 23 8 -0.002040363 -0.002069057 0.000481871 ------------------------------------------------------------------- Cartesian Forces: Max 0.013339952 RMS 0.002479336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006574319 RMS 0.001398894 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 --- -0.02708 0.00055 0.00128 0.00704 0.01056 Eigenvalues --- 0.01308 0.01363 0.01598 0.01720 0.01819 Eigenvalues --- 0.02022 0.02305 0.02533 0.02962 0.03211 Eigenvalues --- 0.03341 0.04025 0.04039 0.04322 0.04520 Eigenvalues --- 0.04704 0.04747 0.04942 0.05124 0.06119 Eigenvalues --- 0.07014 0.07354 0.07382 0.08483 0.09157 Eigenvalues --- 0.10317 0.10626 0.11730 0.11829 0.12086 Eigenvalues --- 0.13426 0.14787 0.17417 0.18725 0.21758 Eigenvalues --- 0.23782 0.25064 0.25195 0.26389 0.27656 Eigenvalues --- 0.29044 0.32425 0.32624 0.33052 0.33326 Eigenvalues --- 0.34128 0.34371 0.35870 0.35907 0.36029 Eigenvalues --- 0.36103 0.37632 0.37822 0.40672 0.41692 Eigenvalues --- 0.43147 0.89118 0.91538 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D72 1 0.56157 0.55283 0.17627 -0.14244 -0.14134 D73 D46 D20 D33 D6 1 -0.13832 -0.13027 0.12984 0.12900 -0.11778 RFO step: Lambda0=3.862096432D-05 Lambda=-5.74193955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06859295 RMS(Int)= 0.00208134 Iteration 2 RMS(Cart)= 0.00281482 RMS(Int)= 0.00071330 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00071330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63058 0.00173 0.00000 -0.00049 -0.00086 2.62972 R2 2.65426 0.00110 0.00000 -0.00706 -0.00762 2.64664 R3 2.05391 -0.00068 0.00000 0.00064 0.00064 2.05455 R4 4.23244 0.00393 0.00000 -0.00838 -0.00885 4.22359 R5 2.05494 0.00005 0.00000 0.00045 0.00045 2.05538 R6 2.85822 -0.00034 0.00000 0.00364 0.00343 2.86164 R7 2.62756 -0.00052 0.00000 0.00206 0.00189 2.62945 R8 4.36941 0.00274 0.00000 -0.05765 -0.05713 4.31227 R9 2.05483 0.00000 0.00000 0.00028 0.00028 2.05512 R10 2.85758 -0.00034 0.00000 0.00423 0.00479 2.86237 R11 2.05358 -0.00025 0.00000 -0.00024 -0.00024 2.05333 R12 2.04459 -0.00002 0.00000 -0.00070 -0.00070 2.04389 R13 2.63111 0.00185 0.00000 0.00477 0.00482 2.63593 R14 2.78856 0.00133 0.00000 0.00346 0.00352 2.79208 R15 2.04467 0.00008 0.00000 0.00083 0.00083 2.04550 R16 2.80672 0.00070 0.00000 -0.01480 -0.01495 2.79177 R17 2.06875 -0.00008 0.00000 -0.00004 -0.00004 2.06871 R18 2.07585 0.00000 0.00000 -0.00044 -0.00044 2.07541 R19 2.94000 -0.00099 0.00000 0.00391 0.00436 2.94436 R20 2.07057 0.00004 0.00000 0.00008 0.00008 2.07066 R21 2.07505 0.00006 0.00000 -0.00025 -0.00025 2.07479 R22 2.60578 0.00657 0.00000 0.09877 0.09868 2.70445 R23 2.27289 0.00204 0.00000 -0.00687 -0.00687 2.26601 R24 2.65625 0.00028 0.00000 -0.01682 -0.01654 2.63971 R25 2.27031 0.00022 0.00000 0.00297 0.00297 2.27328 A1 2.06331 -0.00004 0.00000 -0.00108 -0.00158 2.06173 A2 2.09430 0.00009 0.00000 -0.00076 -0.00046 2.09384 A3 2.09315 -0.00014 0.00000 -0.00055 -0.00053 2.09263 A4 1.66015 0.00401 0.00000 0.06175 0.06160 1.72175 A5 2.08218 0.00077 0.00000 -0.00968 -0.01068 2.07150 A6 2.09455 -0.00130 0.00000 0.00847 0.00976 2.10432 A7 1.71189 -0.00045 0.00000 0.00411 0.00512 1.71701 A8 1.71920 -0.00274 0.00000 -0.07032 -0.07168 1.64752 A9 2.02510 0.00014 0.00000 0.00239 0.00230 2.02740 A10 1.71265 0.00315 0.00000 0.01816 0.01797 1.73063 A11 2.07815 0.00005 0.00000 -0.00728 -0.00762 2.07054 A12 2.09711 -0.00034 0.00000 -0.00285 -0.00248 2.09463 A13 1.73036 -0.00015 0.00000 -0.00704 -0.00619 1.72418 A14 1.63398 -0.00275 0.00000 -0.00891 -0.00970 1.62428 A15 2.03185 0.00014 0.00000 0.00910 0.00917 2.04102 A16 2.06950 -0.00013 0.00000 0.00103 0.00078 2.07028 A17 2.08800 -0.00005 0.00000 0.00242 0.00245 2.09045 A18 2.09620 0.00013 0.00000 -0.00201 -0.00193 2.09426 A19 1.68118 -0.00285 0.00000 -0.10386 -0.10371 1.57747 A20 1.84274 0.00115 0.00000 0.02009 0.01783 1.86057 A21 1.61350 0.00175 0.00000 0.05371 0.05389 1.66739 A22 2.21400 0.00011 0.00000 -0.00583 -0.00754 2.20646 A23 2.08819 -0.00068 0.00000 0.01656 0.01797 2.10616 A24 1.87266 0.00078 0.00000 0.01389 0.01282 1.88548 A25 1.88200 -0.00165 0.00000 -0.00376 -0.00629 1.87571 A26 1.54613 0.00002 0.00000 0.01479 0.01586 1.56199 A27 1.69717 0.00351 0.00000 0.00446 0.00581 1.70298 A28 2.22945 0.00069 0.00000 -0.01759 -0.01755 2.21190 A29 1.87466 -0.00027 0.00000 0.00487 0.00516 1.87983 A30 2.08640 -0.00117 0.00000 0.00569 0.00528 2.09168 A31 1.93140 0.00000 0.00000 -0.00354 -0.00355 1.92785 A32 1.86605 -0.00007 0.00000 0.00740 0.00753 1.87358 A33 1.96407 0.00032 0.00000 -0.00027 -0.00060 1.96347 A34 1.84272 0.00012 0.00000 0.00191 0.00189 1.84461 A35 1.94922 -0.00041 0.00000 -0.01022 -0.01045 1.93877 A36 1.90421 0.00004 0.00000 0.00592 0.00629 1.91050 A37 1.97335 0.00065 0.00000 -0.00491 -0.00602 1.96733 A38 1.92942 -0.00042 0.00000 -0.00467 -0.00431 1.92512 A39 1.85819 -0.00006 0.00000 0.00956 0.00979 1.86798 A40 1.95123 -0.00011 0.00000 -0.00832 -0.00847 1.94276 A41 1.90146 -0.00027 0.00000 0.00767 0.00841 1.90987 A42 1.84284 0.00018 0.00000 0.00244 0.00231 1.84515 A43 1.88096 -0.00001 0.00000 -0.01364 -0.01605 1.86491 A44 2.27292 -0.00073 0.00000 0.02009 0.01915 2.29207 A45 2.12809 0.00087 0.00000 -0.00188 -0.00276 2.12532 A46 1.87485 0.00076 0.00000 0.00258 0.00183 1.87669 A47 2.29099 -0.00027 0.00000 -0.01304 -0.01278 2.27821 A48 2.11682 -0.00045 0.00000 0.01117 0.01141 2.12823 A49 1.91541 -0.00128 0.00000 -0.01278 -0.01364 1.90177 D1 -1.18889 0.00183 0.00000 0.04187 0.04334 -1.14554 D2 -2.97349 -0.00019 0.00000 0.00249 0.00319 -2.97030 D3 0.60698 0.00077 0.00000 -0.00109 -0.00086 0.60612 D4 1.68181 0.00144 0.00000 0.03202 0.03296 1.71477 D5 -0.10279 -0.00058 0.00000 -0.00736 -0.00719 -0.10998 D6 -2.80551 0.00038 0.00000 -0.01094 -0.01124 -2.81675 D7 -0.00626 -0.00049 0.00000 -0.00775 -0.00755 -0.01380 D8 2.87721 -0.00070 0.00000 -0.00190 -0.00222 2.87500 D9 -2.87714 -0.00014 0.00000 0.00213 0.00282 -2.87432 D10 0.00633 -0.00036 0.00000 0.00798 0.00815 0.01448 D11 1.16989 -0.00257 0.00000 -0.11208 -0.11223 1.05766 D12 -2.85424 -0.00221 0.00000 -0.12601 -0.12631 -2.98055 D13 -0.76671 -0.00323 0.00000 -0.11812 -0.11843 -0.88514 D14 -3.00848 -0.00099 0.00000 -0.10779 -0.10734 -3.11581 D15 -0.74942 -0.00063 0.00000 -0.12173 -0.12142 -0.87084 D16 1.33811 -0.00165 0.00000 -0.11384 -0.11354 1.22457 D17 -0.94906 -0.00161 0.00000 -0.12120 -0.11988 -1.06894 D18 1.30999 -0.00125 0.00000 -0.13513 -0.13396 1.17603 D19 -2.88567 -0.00227 0.00000 -0.12724 -0.12608 -3.01175 D20 -0.56996 -0.00055 0.00000 0.02364 0.02349 -0.54646 D21 -2.77258 -0.00057 0.00000 0.04230 0.04270 -2.72988 D22 1.51733 -0.00054 0.00000 0.03653 0.03679 1.55413 D23 1.19256 0.00216 0.00000 0.05562 0.05418 1.24674 D24 -1.01006 0.00215 0.00000 0.07428 0.07339 -0.93667 D25 -3.00334 0.00217 0.00000 0.06851 0.06748 -2.93586 D26 2.99672 0.00021 0.00000 0.02317 0.02275 3.01947 D27 0.79410 0.00019 0.00000 0.04183 0.04196 0.83606 D28 -1.19918 0.00022 0.00000 0.03606 0.03606 -1.16312 D29 1.12428 -0.00182 0.00000 -0.00180 -0.00295 1.12133 D30 -1.75794 -0.00158 0.00000 -0.00835 -0.00896 -1.76690 D31 2.96124 -0.00005 0.00000 -0.00114 -0.00160 2.95963 D32 0.07901 0.00019 0.00000 -0.00769 -0.00761 0.07140 D33 -0.60390 -0.00041 0.00000 -0.00170 -0.00185 -0.60576 D34 2.79706 -0.00017 0.00000 -0.00825 -0.00786 2.78919 D35 -3.12834 0.00118 0.00000 -0.02819 -0.02909 3.12575 D36 -0.84023 0.00042 0.00000 -0.07529 -0.07570 -0.91593 D37 1.05718 0.00193 0.00000 -0.04134 -0.04113 1.01605 D38 1.03709 0.00031 0.00000 -0.02370 -0.02439 1.01270 D39 -2.95799 -0.00046 0.00000 -0.07080 -0.07099 -3.02898 D40 -1.06058 0.00106 0.00000 -0.03686 -0.03642 -1.09700 D41 -1.01362 0.00077 0.00000 -0.03002 -0.03083 -1.04444 D42 1.27449 0.00001 0.00000 -0.07712 -0.07743 1.19706 D43 -3.11128 0.00153 0.00000 -0.04318 -0.04286 3.12904 D44 2.77260 0.00058 0.00000 0.00623 0.00604 2.77864 D45 -1.51216 0.00069 0.00000 0.01079 0.01064 -1.50152 D46 0.57823 0.00088 0.00000 0.02274 0.02302 0.60125 D47 0.99984 -0.00138 0.00000 -0.00911 -0.00867 0.99117 D48 2.99827 -0.00127 0.00000 -0.00455 -0.00407 2.99420 D49 -1.19453 -0.00108 0.00000 0.00740 0.00830 -1.18622 D50 -0.78171 0.00021 0.00000 0.00193 0.00192 -0.77979 D51 1.21672 0.00032 0.00000 0.00649 0.00652 1.22323 D52 -2.97608 0.00051 0.00000 0.01844 0.01889 -2.95719 D53 -0.17584 0.00098 0.00000 0.10124 0.10179 -0.07405 D54 -1.96454 0.00204 0.00000 0.09318 0.09444 -1.87009 D55 1.63693 0.00416 0.00000 0.10673 0.10788 1.74480 D56 1.75459 -0.00185 0.00000 -0.02703 -0.02716 1.72743 D57 -0.03411 -0.00079 0.00000 -0.03508 -0.03451 -0.06861 D58 -2.71583 0.00132 0.00000 -0.02154 -0.02107 -2.73690 D59 -1.88028 -0.00159 0.00000 0.03081 0.03113 -1.84915 D60 2.61421 -0.00053 0.00000 0.02276 0.02378 2.63799 D61 -0.06751 0.00159 0.00000 0.03630 0.03721 -0.03030 D62 -1.76584 -0.00224 0.00000 -0.02031 -0.01885 -1.78469 D63 1.34053 -0.00076 0.00000 0.00407 0.00479 1.34532 D64 2.79478 0.00013 0.00000 0.06652 0.06761 2.86239 D65 -0.38203 0.00162 0.00000 0.09090 0.09124 -0.29079 D66 0.10429 -0.00033 0.00000 0.02109 0.02177 0.12606 D67 -3.07252 0.00116 0.00000 0.04547 0.04540 -3.02712 D68 1.94994 -0.00273 0.00000 -0.08270 -0.08381 1.86614 D69 -1.24509 0.00018 0.00000 0.01663 0.01548 -1.22961 D70 0.00732 -0.00223 0.00000 -0.08163 -0.08062 -0.07331 D71 3.09547 0.00068 0.00000 0.01771 0.01866 3.11413 D72 -2.71901 -0.00087 0.00000 -0.06214 -0.06116 -2.78016 D73 0.36914 0.00204 0.00000 0.03719 0.03813 0.40727 D74 -0.00672 0.00003 0.00000 -0.03270 -0.03284 -0.03956 D75 2.18422 -0.00011 0.00000 -0.04961 -0.05000 2.13422 D76 -2.06895 -0.00012 0.00000 -0.04674 -0.04697 -2.11592 D77 -2.19139 0.00010 0.00000 -0.01971 -0.01955 -2.21094 D78 -0.00045 -0.00003 0.00000 -0.03663 -0.03672 -0.03717 D79 2.02956 -0.00004 0.00000 -0.03375 -0.03368 1.99588 D80 2.06141 0.00017 0.00000 -0.01973 -0.01960 2.04182 D81 -2.03084 0.00003 0.00000 -0.03665 -0.03676 -2.06759 D82 -0.00082 0.00002 0.00000 -0.03377 -0.03373 -0.03455 D83 0.05989 0.00194 0.00000 0.09513 0.09436 0.15425 D84 -3.03363 -0.00062 0.00000 0.00492 0.00579 -3.02784 D85 -0.10129 -0.00096 0.00000 -0.07250 -0.07166 -0.17295 D86 3.07128 -0.00227 0.00000 -0.09337 -0.09226 2.97902 Item Value Threshold Converged? Maximum Force 0.006574 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.322662 0.001800 NO RMS Displacement 0.069088 0.001200 NO Predicted change in Energy=-3.784525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510399 -0.631472 -0.657204 2 6 0 -1.534544 -1.334924 0.042350 3 6 0 -1.466139 1.386265 0.119149 4 6 0 -2.467695 0.767999 -0.622978 5 1 0 -3.109157 -1.137130 -1.410763 6 1 0 -3.044530 1.343168 -1.342068 7 6 0 0.352516 0.673807 -1.060775 8 1 0 1.006681 1.226532 -0.400186 9 6 0 0.249085 -0.714172 -1.152931 10 1 0 0.846664 -1.444508 -0.622676 11 1 0 -1.324390 2.459089 0.011179 12 1 0 -1.458447 -2.409734 -0.105966 13 6 0 -0.978916 0.755852 1.407371 14 1 0 0.015316 1.133873 1.666211 15 1 0 -1.644904 1.097013 2.211264 16 6 0 -0.989205 -0.801160 1.350347 17 1 0 0.007607 -1.213322 1.543082 18 1 0 -1.632257 -1.191638 2.150015 19 6 0 -0.290568 -1.036736 -2.489814 20 6 0 -0.079227 1.251187 -2.350447 21 8 0 -0.588397 0.208827 -3.128576 22 8 0 -0.052220 2.386675 -2.746770 23 8 0 -0.521904 -2.088244 -3.017745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391586 0.000000 3 C 2.400930 2.723132 0.000000 4 C 1.400541 2.394935 1.391445 0.000000 5 H 1.087223 2.151759 3.377523 2.159073 0.000000 6 H 2.157207 3.371772 2.151356 1.086578 2.482091 7 C 3.172208 2.968649 2.281956 2.855543 3.922392 8 H 3.985987 3.635205 2.531811 3.511577 4.852658 9 C 2.804877 2.235030 2.995333 3.139836 3.394577 10 H 3.454286 2.474757 3.729966 3.984992 4.045254 11 H 3.377117 3.799956 1.087520 2.137542 4.259120 12 H 2.138383 1.087661 3.802676 3.373998 2.459036 13 C 2.921057 2.557997 1.514702 2.517722 4.007891 14 H 3.859267 3.336757 2.156806 3.396998 4.938376 15 H 3.459025 3.260473 2.119568 2.969539 4.500502 16 C 2.524498 1.514317 2.555023 2.922705 3.497257 17 H 3.394136 2.155276 3.310191 3.839865 4.294790 18 H 2.994227 2.114788 3.285969 3.496801 3.855301 19 C 2.906948 2.836943 3.749612 3.388514 3.019746 20 C 3.510281 3.812006 2.835608 2.987038 3.970836 21 O 3.241585 3.651456 3.564338 3.181580 3.334173 22 O 4.417935 4.881268 3.348654 3.600712 4.852523 23 O 3.412982 3.310153 4.775342 4.204656 3.190750 6 7 8 9 10 6 H 0.000000 7 C 3.473772 0.000000 8 H 4.160897 1.081580 0.000000 9 C 3.887972 1.394875 2.215155 0.000000 10 H 4.840461 2.218867 2.685063 1.082433 0.000000 11 H 2.456713 2.673636 2.668765 3.728345 4.511465 12 H 4.257685 3.701280 4.402937 2.624258 2.551899 13 C 3.488713 2.805564 2.726060 3.197515 3.506483 14 H 4.296069 2.786004 2.293772 3.378976 3.546575 15 H 3.826973 3.856816 3.723889 4.264433 4.549556 16 C 4.008941 3.128778 3.340578 2.794160 2.770764 17 H 4.916836 3.234237 3.275260 2.752444 2.334089 18 H 4.540308 4.210508 4.394891 3.831040 3.727842 19 C 3.816487 2.319842 3.342422 1.477339 2.223911 20 C 3.133418 1.477506 2.232335 2.324752 3.333053 21 O 3.242056 2.318906 3.320257 2.335910 3.327529 22 O 3.466413 2.437275 2.823767 3.499480 4.471883 23 O 4.576694 3.496179 4.491762 2.441317 2.832619 11 12 13 14 15 11 H 0.000000 12 H 4.872076 0.000000 13 C 2.229287 3.541338 0.000000 14 H 2.508015 4.227262 1.094713 0.000000 15 H 2.607366 4.207326 1.098260 1.747791 0.000000 16 C 3.540472 2.220033 1.558090 2.202994 2.184989 17 H 4.196134 2.509995 2.206647 2.350435 2.918031 18 H 4.242311 2.569712 2.184283 2.890772 2.289505 19 C 4.420921 2.988610 4.344565 4.698686 5.337344 20 C 2.930312 4.510242 3.895637 4.019483 4.825383 21 O 3.932355 4.092678 4.585472 4.920382 5.515339 22 O 3.038082 5.653040 4.557986 4.587862 5.364884 23 O 5.522372 3.075536 5.280094 5.710524 6.224911 16 17 18 19 20 16 C 0.000000 17 H 1.095745 0.000000 18 H 1.097933 1.748712 0.000000 19 C 3.910298 4.047757 4.832404 0.000000 20 C 4.328518 4.608786 5.351023 2.301887 0.000000 21 O 4.608847 4.919564 5.560077 1.431134 1.396873 22 O 5.275093 5.600570 6.267323 3.441305 1.202969 23 O 4.577683 4.674079 5.361205 1.199123 3.434101 21 22 23 21 O 0.000000 22 O 2.275145 0.000000 23 O 2.300704 4.507652 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 -0.920615 0.803544 1.406908 2 6 0 -1.343114 1.351750 0.199648 3 6 0 -1.237878 -1.360658 0.416938 4 6 0 -0.859259 -0.591624 1.513000 5 1 0 -0.406456 1.425586 2.135439 6 1 0 -0.308623 -1.046799 2.331699 7 6 0 0.379729 -0.713655 -1.056852 8 1 0 -0.026725 -1.379179 -1.806310 9 6 0 0.356523 0.680695 -1.087317 10 1 0 -0.016862 1.304587 -1.889192 11 1 0 -1.030814 -2.428165 0.432829 12 1 0 -1.241863 2.424210 0.049365 13 6 0 -2.361119 -0.892811 -0.485155 14 1 0 -2.294677 -1.380225 -1.463117 15 1 0 -3.303625 -1.242160 -0.042647 16 6 0 -2.400393 0.657731 -0.633210 17 1 0 -2.316128 0.959792 -1.683123 18 1 0 -3.374751 1.032488 -0.293149 19 6 0 1.455335 1.167236 -0.228003 20 6 0 1.517529 -1.133762 -0.213083 21 8 0 2.050139 0.014795 0.377169 22 8 0 1.969783 -2.227660 0.001366 23 8 0 1.830091 2.277764 0.025336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167434 0.8654933 0.6562285 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 815.6329433761 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= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.018879 0.006848 0.006445 Ang= -2.42 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) = -612.682400253 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.000031587 -0.000337450 0.000426045 2 6 0.001426393 -0.002512686 -0.000452418 3 6 0.000401802 0.000238936 -0.000131931 4 6 -0.000115071 0.002119795 0.000476234 5 1 -0.000558632 0.000125044 0.001267681 6 1 -0.000114238 0.000100398 0.000133199 7 6 -0.000432867 -0.000186919 0.000062335 8 1 0.000553720 0.000190506 -0.001173425 9 6 0.000671846 0.000096671 -0.000372864 10 1 -0.000030144 0.000502005 -0.000027400 11 1 0.000354277 -0.000039868 0.000543904 12 1 -0.000147906 -0.000089988 -0.000159123 13 6 -0.000641524 -0.000400191 0.000225880 14 1 -0.000133024 0.000172333 0.000356225 15 1 -0.000257334 -0.000139691 -0.000217125 16 6 -0.001536509 0.000584678 0.000737157 17 1 -0.000461034 0.000119538 0.000164712 18 1 0.000076540 0.000184508 0.000245428 19 6 -0.003898978 0.011723649 -0.004793649 20 6 0.000090140 -0.001044308 -0.000506436 21 8 0.003424757 -0.012115816 0.004702903 22 8 -0.000176266 -0.000126144 0.000072283 23 8 0.001535641 0.000835003 -0.001579616 ------------------------------------------------------------------- Cartesian Forces: Max 0.012115816 RMS 0.002367731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012363031 RMS 0.001176007 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 --- -0.02705 0.00056 0.00057 0.00609 0.01113 Eigenvalues --- 0.01317 0.01401 0.01619 0.01755 0.01817 Eigenvalues --- 0.02063 0.02306 0.02724 0.02970 0.03222 Eigenvalues --- 0.03336 0.04025 0.04040 0.04324 0.04514 Eigenvalues --- 0.04701 0.04782 0.04933 0.05117 0.06379 Eigenvalues --- 0.07016 0.07355 0.07396 0.08479 0.09130 Eigenvalues --- 0.10333 0.10977 0.11724 0.11842 0.12076 Eigenvalues --- 0.13363 0.14741 0.17377 0.18726 0.21841 Eigenvalues --- 0.23722 0.24999 0.25183 0.26372 0.27656 Eigenvalues --- 0.29018 0.32367 0.32624 0.33043 0.33329 Eigenvalues --- 0.34128 0.34370 0.35869 0.35907 0.36029 Eigenvalues --- 0.36100 0.37632 0.37822 0.40642 0.41667 Eigenvalues --- 0.43103 0.89126 0.91537 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D72 1 0.55908 0.55198 0.17568 -0.14381 -0.14333 D73 D46 D20 D33 D6 1 -0.13841 -0.13105 0.13100 0.12954 -0.11995 RFO step: Lambda0=6.074852991D-07 Lambda=-2.63983418D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06819643 RMS(Int)= 0.00181025 Iteration 2 RMS(Cart)= 0.00247289 RMS(Int)= 0.00056556 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00056556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62972 0.00022 0.00000 -0.00077 -0.00067 2.62904 R2 2.64664 0.00096 0.00000 0.00522 0.00516 2.65179 R3 2.05455 -0.00063 0.00000 -0.00014 -0.00014 2.05442 R4 4.22359 0.00222 0.00000 0.06526 0.06557 4.28917 R5 2.05538 0.00010 0.00000 -0.00038 -0.00038 2.05500 R6 2.86164 0.00071 0.00000 0.00119 0.00135 2.86300 R7 2.62945 -0.00099 0.00000 0.00097 0.00081 2.63026 R8 4.31227 0.00160 0.00000 -0.02745 -0.02788 4.28439 R9 2.05512 -0.00005 0.00000 0.00014 0.00014 2.05526 R10 2.86237 0.00012 0.00000 0.00153 0.00156 2.86393 R11 2.05333 0.00002 0.00000 0.00020 0.00020 2.05353 R12 2.04389 -0.00028 0.00000 -0.00063 -0.00063 2.04326 R13 2.63593 -0.00104 0.00000 -0.00288 -0.00309 2.63285 R14 2.79208 -0.00070 0.00000 0.00248 0.00255 2.79463 R15 2.04550 -0.00037 0.00000 -0.00210 -0.00210 2.04340 R16 2.79177 0.00121 0.00000 0.00393 0.00385 2.79562 R17 2.06871 0.00002 0.00000 0.00082 0.00082 2.06953 R18 2.07541 -0.00005 0.00000 -0.00062 -0.00062 2.07479 R19 2.94436 0.00010 0.00000 0.00150 0.00178 2.94614 R20 2.07066 -0.00043 0.00000 -0.00134 -0.00134 2.06932 R21 2.07479 0.00007 0.00000 -0.00044 -0.00044 2.07435 R22 2.70445 -0.01236 0.00000 -0.09961 -0.09962 2.60483 R23 2.26601 -0.00033 0.00000 0.00904 0.00904 2.27505 R24 2.63971 0.00031 0.00000 0.01088 0.01091 2.65061 R25 2.27328 -0.00015 0.00000 -0.00354 -0.00354 2.26974 A1 2.06173 0.00043 0.00000 0.01247 0.01228 2.07401 A2 2.09384 -0.00014 0.00000 -0.00256 -0.00249 2.09135 A3 2.09263 -0.00027 0.00000 -0.00524 -0.00536 2.08727 A4 1.72175 0.00004 0.00000 0.00090 0.00057 1.72232 A5 2.07150 0.00038 0.00000 -0.00389 -0.00403 2.06747 A6 2.10432 -0.00130 0.00000 -0.01437 -0.01427 2.09005 A7 1.71701 0.00016 0.00000 0.00055 0.00133 1.71834 A8 1.64752 0.00056 0.00000 -0.00242 -0.00306 1.64445 A9 2.02740 0.00060 0.00000 0.01880 0.01892 2.04632 A10 1.73063 0.00018 0.00000 -0.01745 -0.01730 1.71333 A11 2.07054 0.00005 0.00000 0.01072 0.01019 2.08073 A12 2.09463 -0.00049 0.00000 -0.02582 -0.02569 2.06894 A13 1.72418 0.00003 0.00000 -0.01110 -0.01015 1.71403 A14 1.62428 0.00046 0.00000 0.06697 0.06615 1.69043 A15 2.04102 0.00017 0.00000 -0.00081 -0.00113 2.03989 A16 2.07028 -0.00004 0.00000 -0.00638 -0.00677 2.06351 A17 2.09045 -0.00002 0.00000 0.00067 0.00081 2.09126 A18 2.09426 0.00004 0.00000 0.00545 0.00561 2.09987 A19 1.57747 -0.00079 0.00000 -0.02579 -0.02470 1.55276 A20 1.86057 0.00049 0.00000 0.00856 0.00607 1.86664 A21 1.66739 0.00150 0.00000 0.04740 0.04889 1.71628 A22 2.20646 0.00062 0.00000 0.01202 0.01206 2.21851 A23 2.10616 0.00057 0.00000 -0.00651 -0.00659 2.09957 A24 1.88548 -0.00159 0.00000 -0.01622 -0.01635 1.86912 A25 1.87571 -0.00015 0.00000 0.00040 -0.00172 1.87399 A26 1.56199 -0.00036 0.00000 0.00500 0.00608 1.56807 A27 1.70298 0.00176 0.00000 -0.02330 -0.02254 1.68043 A28 2.21190 0.00010 0.00000 -0.00817 -0.00829 2.20361 A29 1.87983 -0.00102 0.00000 -0.00429 -0.00410 1.87573 A30 2.09168 0.00046 0.00000 0.02090 0.02083 2.11251 A31 1.92785 0.00013 0.00000 0.00651 0.00677 1.93461 A32 1.87358 -0.00028 0.00000 -0.01651 -0.01640 1.85718 A33 1.96347 0.00022 0.00000 0.01145 0.01083 1.97430 A34 1.84461 0.00002 0.00000 0.00043 0.00036 1.84497 A35 1.93877 -0.00028 0.00000 -0.00128 -0.00172 1.93705 A36 1.91050 0.00017 0.00000 -0.00199 -0.00124 1.90926 A37 1.96733 0.00019 0.00000 -0.00570 -0.00598 1.96135 A38 1.92512 0.00002 0.00000 0.00074 0.00068 1.92580 A39 1.86798 0.00013 0.00000 0.01162 0.01177 1.87975 A40 1.94276 -0.00034 0.00000 -0.00839 -0.00865 1.93410 A41 1.90987 0.00005 0.00000 0.00386 0.00428 1.91415 A42 1.84515 -0.00005 0.00000 -0.00092 -0.00097 1.84418 A43 1.86491 0.00175 0.00000 0.01397 0.01361 1.87851 A44 2.29207 0.00049 0.00000 -0.01309 -0.01292 2.27915 A45 2.12532 -0.00219 0.00000 -0.00046 -0.00033 2.12499 A46 1.87669 -0.00040 0.00000 -0.00611 -0.00620 1.87049 A47 2.27821 0.00025 0.00000 0.00821 0.00825 2.28646 A48 2.12823 0.00016 0.00000 -0.00203 -0.00200 2.12624 A49 1.90177 0.00131 0.00000 0.01043 0.01049 1.91226 D1 -1.14554 0.00050 0.00000 0.01812 0.01914 -1.12641 D2 -2.97030 0.00017 0.00000 0.01809 0.01843 -2.95186 D3 0.60612 0.00085 0.00000 0.01203 0.01216 0.61829 D4 1.71477 0.00055 0.00000 0.03566 0.03638 1.75115 D5 -0.10998 0.00022 0.00000 0.03563 0.03568 -0.07431 D6 -2.81675 0.00091 0.00000 0.02957 0.02940 -2.78735 D7 -0.01380 -0.00021 0.00000 0.00733 0.00753 -0.00627 D8 2.87500 -0.00025 0.00000 0.00698 0.00678 2.88178 D9 -2.87432 -0.00028 0.00000 -0.01064 -0.01013 -2.88445 D10 0.01448 -0.00033 0.00000 -0.01098 -0.01088 0.00360 D11 1.05766 -0.00058 0.00000 -0.10049 -0.10024 0.95742 D12 -2.98055 -0.00065 0.00000 -0.10720 -0.10717 -3.08771 D13 -0.88514 -0.00012 0.00000 -0.08688 -0.08677 -0.97192 D14 -3.11581 -0.00013 0.00000 -0.10418 -0.10395 3.06342 D15 -0.87084 -0.00020 0.00000 -0.11088 -0.11088 -0.98172 D16 1.22457 0.00033 0.00000 -0.09056 -0.09049 1.13408 D17 -1.06894 0.00062 0.00000 -0.08533 -0.08500 -1.15394 D18 1.17603 0.00055 0.00000 -0.09204 -0.09192 1.08411 D19 -3.01175 0.00108 0.00000 -0.07172 -0.07153 -3.08328 D20 -0.54646 -0.00073 0.00000 0.00466 0.00433 -0.54214 D21 -2.72988 -0.00044 0.00000 0.01938 0.01955 -2.71032 D22 1.55413 -0.00046 0.00000 0.01374 0.01386 1.56799 D23 1.24674 -0.00060 0.00000 0.00116 0.00016 1.24690 D24 -0.93667 -0.00031 0.00000 0.01588 0.01539 -0.92129 D25 -2.93586 -0.00033 0.00000 0.01024 0.00969 -2.92616 D26 3.01947 -0.00002 0.00000 0.00390 0.00347 3.02294 D27 0.83606 0.00027 0.00000 0.01862 0.01869 0.85475 D28 -1.16312 0.00025 0.00000 0.01298 0.01300 -1.15012 D29 1.12133 -0.00024 0.00000 0.02737 0.02621 1.14755 D30 -1.76690 -0.00018 0.00000 0.02844 0.02769 -1.73921 D31 2.95963 -0.00008 0.00000 0.00700 0.00673 2.96636 D32 0.07140 -0.00002 0.00000 0.00806 0.00820 0.07960 D33 -0.60576 -0.00077 0.00000 -0.03461 -0.03449 -0.64025 D34 2.78919 -0.00071 0.00000 -0.03355 -0.03301 2.75618 D35 3.12575 -0.00035 0.00000 -0.10540 -0.10548 3.02027 D36 -0.91593 0.00013 0.00000 -0.10037 -0.10058 -1.01651 D37 1.01605 -0.00093 0.00000 -0.09895 -0.09862 0.91743 D38 1.01270 -0.00046 0.00000 -0.10870 -0.10880 0.90390 D39 -3.02898 0.00002 0.00000 -0.10366 -0.10390 -3.13288 D40 -1.09700 -0.00104 0.00000 -0.10225 -0.10195 -1.19895 D41 -1.04444 -0.00073 0.00000 -0.11990 -0.12013 -1.16457 D42 1.19706 -0.00025 0.00000 -0.11486 -0.11523 1.08184 D43 3.12904 -0.00130 0.00000 -0.11345 -0.11327 3.01577 D44 2.77864 0.00066 0.00000 0.05976 0.05918 2.83783 D45 -1.50152 0.00060 0.00000 0.05447 0.05396 -1.44756 D46 0.60125 0.00076 0.00000 0.04799 0.04799 0.64924 D47 0.99117 0.00026 0.00000 0.04445 0.04559 1.03676 D48 2.99420 0.00020 0.00000 0.03917 0.04036 3.03456 D49 -1.18622 0.00036 0.00000 0.03268 0.03440 -1.15182 D50 -0.77979 -0.00005 0.00000 0.02169 0.02178 -0.75801 D51 1.22323 -0.00011 0.00000 0.01641 0.01656 1.23979 D52 -2.95719 0.00006 0.00000 0.00992 0.01060 -2.94659 D53 -0.07405 -0.00008 0.00000 0.10232 0.10249 0.02844 D54 -1.87009 0.00048 0.00000 0.09931 0.09987 -1.77022 D55 1.74480 0.00142 0.00000 0.07453 0.07487 1.81967 D56 1.72743 -0.00043 0.00000 0.08083 0.08028 1.80771 D57 -0.06861 0.00014 0.00000 0.07782 0.07766 0.00904 D58 -2.73690 0.00108 0.00000 0.05304 0.05266 -2.68425 D59 -1.84915 -0.00136 0.00000 0.05210 0.05176 -1.79739 D60 2.63799 -0.00080 0.00000 0.04909 0.04914 2.68713 D61 -0.03030 0.00014 0.00000 0.02431 0.02414 -0.00616 D62 -1.78469 -0.00127 0.00000 -0.03665 -0.03487 -1.81955 D63 1.34532 -0.00051 0.00000 -0.02914 -0.02745 1.31787 D64 2.86239 -0.00133 0.00000 -0.03406 -0.03410 2.82829 D65 -0.29079 -0.00057 0.00000 -0.02655 -0.02668 -0.31747 D66 0.12606 -0.00052 0.00000 -0.01300 -0.01369 0.11237 D67 -3.02712 0.00025 0.00000 -0.00548 -0.00627 -3.03339 D68 1.86614 0.00008 0.00000 -0.04082 -0.04252 1.82362 D69 -1.22961 -0.00100 0.00000 -0.05201 -0.05322 -1.28283 D70 -0.07331 -0.00017 0.00000 -0.03094 -0.03095 -0.10426 D71 3.11413 -0.00125 0.00000 -0.04214 -0.04166 3.07247 D72 -2.78016 0.00077 0.00000 -0.04501 -0.04553 -2.82569 D73 0.40727 -0.00031 0.00000 -0.05621 -0.05623 0.35104 D74 -0.03956 0.00022 0.00000 -0.02971 -0.02960 -0.06916 D75 2.13422 0.00012 0.00000 -0.03959 -0.03980 2.09442 D76 -2.11592 -0.00011 0.00000 -0.04329 -0.04348 -2.15940 D77 -2.21094 0.00009 0.00000 -0.04590 -0.04549 -2.25643 D78 -0.03717 0.00000 0.00000 -0.05578 -0.05568 -0.09285 D79 1.99588 -0.00023 0.00000 -0.05949 -0.05937 1.93652 D80 2.04182 0.00013 0.00000 -0.04448 -0.04418 1.99764 D81 -2.06759 0.00003 0.00000 -0.05436 -0.05437 -2.12197 D82 -0.03455 -0.00020 0.00000 -0.05806 -0.05806 -0.09260 D83 0.15425 0.00000 0.00000 0.02447 0.02396 0.17820 D84 -3.02784 0.00103 0.00000 0.03391 0.03307 -2.99477 D85 -0.17295 0.00009 0.00000 -0.00955 -0.00883 -0.18178 D86 2.97902 -0.00060 0.00000 -0.01636 -0.01550 2.96352 Item Value Threshold Converged? Maximum Force 0.012363 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.260712 0.001800 NO RMS Displacement 0.067845 0.001200 NO Predicted change in Energy=-1.747177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508086 -0.574488 -0.654642 2 6 0 -1.552147 -1.325466 0.021918 3 6 0 -1.415700 1.400294 0.158490 4 6 0 -2.438852 0.825578 -0.589960 5 1 0 -3.131954 -1.046850 -1.409335 6 1 0 -3.010577 1.427852 -1.290869 7 6 0 0.334979 0.710870 -1.106434 8 1 0 0.989098 1.320356 -0.498366 9 6 0 0.281972 -0.680700 -1.149386 10 1 0 0.888600 -1.362008 -0.568803 11 1 0 -1.244806 2.472134 0.089085 12 1 0 -1.499134 -2.393921 -0.173426 13 6 0 -0.988965 0.720283 1.443910 14 1 0 -0.005465 1.078285 1.766261 15 1 0 -1.693909 1.050348 2.218222 16 6 0 -1.013699 -0.835759 1.350672 17 1 0 -0.017933 -1.252504 1.534735 18 1 0 -1.656368 -1.243194 2.141820 19 6 0 -0.233650 -1.064616 -2.481789 20 6 0 -0.139909 1.204603 -2.417053 21 8 0 -0.598168 0.091770 -3.137480 22 8 0 -0.176418 2.314382 -2.874967 23 8 0 -0.383941 -2.150002 -2.980531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391230 0.000000 3 C 2.398804 2.732589 0.000000 4 C 1.403269 2.405750 1.391875 0.000000 5 H 1.087151 2.149861 3.375221 2.158182 0.000000 6 H 2.160243 3.381004 2.155234 1.086682 2.480507 7 C 3.152663 2.996846 2.267204 2.823834 3.898840 8 H 3.980598 3.705266 2.494174 3.464684 4.839070 9 C 2.835573 2.269728 2.987167 3.159860 3.443331 10 H 3.487841 2.511480 3.670023 3.982200 4.119548 11 H 3.380964 3.810609 1.087595 2.144294 4.264955 12 H 2.135390 1.087458 3.809620 3.379607 2.451157 13 C 2.896219 2.554276 1.515527 2.499977 3.981980 14 H 3.854289 3.348578 2.162725 3.396617 4.937159 15 H 3.399460 3.238571 2.107690 2.913991 4.430054 16 C 2.514506 1.515034 2.565704 2.925262 3.485570 17 H 3.384367 2.155864 3.299264 3.833224 4.290334 18 H 2.998798 2.124056 3.313540 3.514928 3.850533 19 C 2.958336 2.841659 3.800540 3.466232 3.090411 20 C 3.446668 3.787380 2.880861 2.960923 3.877740 21 O 3.202526 3.591717 3.639233 3.227452 3.271546 22 O 4.325748 4.851090 3.401946 3.543501 4.709687 23 O 3.521930 3.325546 4.850008 4.334923 3.352190 6 7 8 9 10 6 H 0.000000 7 C 3.426488 0.000000 8 H 4.078850 1.081245 0.000000 9 C 3.912401 1.393242 2.219928 0.000000 10 H 4.848533 2.211870 2.685170 1.081321 0.000000 11 H 2.472397 2.650856 2.581089 3.715538 4.436764 12 H 4.259001 3.724809 4.482493 2.657059 2.631053 13 C 3.473699 2.873529 2.836416 3.209863 3.451405 14 H 4.301039 2.916037 2.485214 3.417257 3.493838 15 H 3.766941 3.909599 3.827700 4.270997 4.500702 16 C 4.011134 3.201307 3.475482 2.820124 2.753192 17 H 4.911646 3.309858 3.430338 2.760690 2.293178 18 H 4.555406 4.281937 4.532203 3.860777 3.720007 19 C 3.916888 2.316742 3.334242 1.479377 2.237723 20 C 3.091741 1.478855 2.229219 2.310699 3.325861 21 O 3.318855 2.319309 3.315684 2.307352 3.304853 22 O 3.365674 2.441410 2.827498 3.486871 4.468612 23 O 4.749232 3.494806 4.482160 2.440364 2.838437 11 12 13 14 15 11 H 0.000000 12 H 4.879763 0.000000 13 C 2.229346 3.546029 0.000000 14 H 2.508326 4.248488 1.095147 0.000000 15 H 2.599306 4.197727 1.097929 1.748111 0.000000 16 C 3.547840 2.233023 1.559029 2.202910 2.184658 17 H 4.179479 2.532707 2.200691 2.342293 2.929024 18 H 4.264594 2.590224 2.188093 2.873289 2.295122 19 C 4.487809 2.949074 4.378068 4.763405 5.356821 20 C 3.017973 4.453171 3.982775 4.187380 4.891266 21 O 4.061403 3.971903 4.640785 5.036982 5.550051 22 O 3.154670 5.587130 4.674834 4.806054 5.462704 23 O 5.614959 3.030344 5.308508 5.753008 6.243819 16 17 18 19 20 16 C 0.000000 17 H 1.095037 0.000000 18 H 1.097698 1.747315 0.000000 19 C 3.917730 4.026698 4.840845 0.000000 20 C 4.372910 4.654984 5.392094 2.272077 0.000000 21 O 4.601792 4.896258 5.547335 1.378417 1.402644 22 O 5.336708 5.673911 6.325721 3.402278 1.201095 23 O 4.569808 4.618126 5.355356 1.203907 3.410341 21 22 23 21 O 0.000000 22 O 2.277453 0.000000 23 O 2.257447 4.470451 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 -0.904976 0.666811 1.457109 2 6 0 -1.293163 1.354388 0.311652 3 6 0 -1.311430 -1.377827 0.270302 4 6 0 -0.909379 -0.736324 1.438269 5 1 0 -0.377818 1.191411 2.250076 6 1 0 -0.389847 -1.288840 2.216529 7 6 0 0.390149 -0.705345 -1.068583 8 1 0 0.015660 -1.362252 -1.841450 9 6 0 0.378731 0.687848 -1.071157 10 1 0 -0.017675 1.322691 -1.851599 11 1 0 -1.166716 -2.451766 0.177700 12 1 0 -1.119356 2.426947 0.267212 13 6 0 -2.434203 -0.765176 -0.542631 14 1 0 -2.446153 -1.172095 -1.559303 15 1 0 -3.371336 -1.098729 -0.077903 16 6 0 -2.393672 0.793160 -0.565404 17 1 0 -2.290435 1.164811 -1.590257 18 1 0 -3.348373 1.193032 -0.199905 19 6 0 1.492200 1.142729 -0.209864 20 6 0 1.518021 -1.129201 -0.211107 21 8 0 2.043655 0.027388 0.383386 22 8 0 1.974759 -2.218032 0.009042 23 8 0 1.896384 2.251695 0.027245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2316846 0.8516049 0.6490429 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 814.9077535582 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= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.022898 0.001491 0.009859 Ang= -2.86 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) = -612.682656247 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.001304681 -0.000010700 -0.000423170 2 6 -0.001058067 0.000470236 0.000179208 3 6 -0.002724243 -0.000433673 -0.000116646 4 6 0.000119929 0.000066292 -0.000092251 5 1 -0.000084588 0.000145351 0.000390223 6 1 0.000165014 -0.000094978 -0.000183503 7 6 -0.000534967 -0.000316451 0.001352462 8 1 0.000969113 -0.000177949 -0.000207057 9 6 0.000842873 -0.000307730 0.001242684 10 1 0.000047791 -0.000769435 -0.000928960 11 1 -0.000352663 -0.000083077 0.000244430 12 1 0.000665938 -0.000077889 0.000825696 13 6 0.001892933 0.000174797 -0.000537272 14 1 0.000369070 0.000052323 -0.000417117 15 1 0.000112750 -0.000037774 0.000160181 16 6 0.001213683 0.000630555 -0.001227861 17 1 -0.000149609 -0.000509858 0.000467478 18 1 -0.000449942 0.000385796 -0.000220368 19 6 0.000473306 -0.009900641 0.004544760 20 6 0.000555118 0.001594752 0.001086626 21 8 -0.001469773 0.009837761 -0.006296895 22 8 -0.000627652 -0.000149370 -0.000074944 23 8 0.001328669 -0.000488339 0.000232295 ------------------------------------------------------------------- Cartesian Forces: Max 0.009900641 RMS 0.002057343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010579866 RMS 0.001006547 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 --- -0.02702 0.00005 0.00117 0.00656 0.01147 Eigenvalues --- 0.01327 0.01402 0.01620 0.01759 0.01817 Eigenvalues --- 0.02061 0.02309 0.02728 0.02973 0.03225 Eigenvalues --- 0.03348 0.04028 0.04042 0.04338 0.04524 Eigenvalues --- 0.04693 0.04818 0.04949 0.05129 0.06471 Eigenvalues --- 0.07022 0.07356 0.07403 0.08479 0.09123 Eigenvalues --- 0.10340 0.11284 0.11737 0.11962 0.12114 Eigenvalues --- 0.13370 0.14764 0.17369 0.18751 0.22345 Eigenvalues --- 0.23741 0.25041 0.25177 0.26378 0.27686 Eigenvalues --- 0.29024 0.32324 0.32624 0.33044 0.33389 Eigenvalues --- 0.34127 0.34371 0.35869 0.35907 0.36029 Eigenvalues --- 0.36105 0.37632 0.37822 0.40635 0.41662 Eigenvalues --- 0.43086 0.89137 0.91537 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.55707 0.55473 0.17626 -0.14750 -0.14348 D73 D20 D46 D33 D6 1 -0.14236 0.13080 -0.12899 0.12755 -0.11922 RFO step: Lambda0=4.185547859D-06 Lambda=-1.21922616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02123512 RMS(Int)= 0.00028427 Iteration 2 RMS(Cart)= 0.00034791 RMS(Int)= 0.00008243 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 0.00121 0.00000 -0.00053 -0.00055 2.62849 R2 2.65179 0.00034 0.00000 -0.00289 -0.00297 2.64882 R3 2.05442 -0.00028 0.00000 -0.00010 -0.00010 2.05432 R4 4.28917 0.00046 0.00000 0.01693 0.01696 4.30612 R5 2.05500 -0.00004 0.00000 0.00004 0.00004 2.05504 R6 2.86300 -0.00068 0.00000 -0.00161 -0.00147 2.86153 R7 2.63026 0.00011 0.00000 0.00223 0.00218 2.63244 R8 4.28439 0.00017 0.00000 -0.04787 -0.04791 4.23649 R9 2.05526 -0.00015 0.00000 -0.00019 -0.00019 2.05507 R10 2.86393 -0.00053 0.00000 0.00030 0.00024 2.86417 R11 2.05353 -0.00002 0.00000 -0.00019 -0.00019 2.05334 R12 2.04326 0.00037 0.00000 0.00151 0.00151 2.04477 R13 2.63285 0.00174 0.00000 0.00294 0.00291 2.63576 R14 2.79463 0.00085 0.00000 0.00584 0.00584 2.80047 R15 2.04340 0.00002 0.00000 0.00013 0.00013 2.04353 R16 2.79562 0.00053 0.00000 -0.00535 -0.00535 2.79026 R17 2.06953 0.00022 0.00000 0.00015 0.00015 2.06968 R18 2.07479 0.00003 0.00000 0.00029 0.00029 2.07508 R19 2.94614 -0.00083 0.00000 -0.00214 -0.00204 2.94410 R20 2.06932 0.00013 0.00000 -0.00012 -0.00012 2.06920 R21 2.07435 -0.00004 0.00000 0.00062 0.00062 2.07497 R22 2.60483 0.01058 0.00000 0.05975 0.05978 2.66461 R23 2.27505 0.00018 0.00000 -0.00517 -0.00517 2.26988 R24 2.65061 0.00002 0.00000 -0.01056 -0.01055 2.64007 R25 2.26974 -0.00009 0.00000 0.00181 0.00181 2.27155 A1 2.07401 -0.00032 0.00000 -0.00355 -0.00361 2.07040 A2 2.09135 0.00019 0.00000 0.00157 0.00160 2.09294 A3 2.08727 0.00016 0.00000 0.00351 0.00354 2.09080 A4 1.72232 0.00114 0.00000 0.00112 0.00122 1.72355 A5 2.06747 0.00022 0.00000 0.00486 0.00483 2.07230 A6 2.09005 0.00024 0.00000 0.00679 0.00672 2.09677 A7 1.71834 -0.00003 0.00000 0.00173 0.00167 1.72002 A8 1.64445 -0.00127 0.00000 -0.01338 -0.01345 1.63100 A9 2.04632 -0.00041 0.00000 -0.00734 -0.00731 2.03902 A10 1.71333 0.00114 0.00000 0.01212 0.01233 1.72566 A11 2.08073 0.00000 0.00000 -0.00377 -0.00385 2.07688 A12 2.06894 0.00066 0.00000 0.01486 0.01483 2.08378 A13 1.71403 0.00011 0.00000 0.00354 0.00347 1.71750 A14 1.69043 -0.00160 0.00000 -0.02283 -0.02305 1.66737 A15 2.03989 -0.00052 0.00000 -0.00801 -0.00791 2.03198 A16 2.06351 -0.00028 0.00000 0.00012 0.00002 2.06353 A17 2.09126 0.00011 0.00000 0.00091 0.00096 2.09221 A18 2.09987 0.00022 0.00000 -0.00210 -0.00206 2.09781 A19 1.55276 0.00025 0.00000 0.01857 0.01872 1.57149 A20 1.86664 0.00010 0.00000 0.00779 0.00769 1.87433 A21 1.71628 -0.00047 0.00000 -0.00268 -0.00267 1.71361 A22 2.21851 -0.00029 0.00000 -0.00867 -0.00896 2.20955 A23 2.09957 -0.00100 0.00000 -0.00872 -0.00884 2.09073 A24 1.86912 0.00125 0.00000 0.00509 0.00512 1.87424 A25 1.87399 -0.00066 0.00000 -0.00886 -0.00888 1.86511 A26 1.56807 0.00025 0.00000 0.00182 0.00180 1.56987 A27 1.68043 0.00058 0.00000 -0.00212 -0.00206 1.67838 A28 2.20361 0.00032 0.00000 0.00763 0.00759 2.21120 A29 1.87573 0.00042 0.00000 0.00541 0.00542 1.88115 A30 2.11251 -0.00085 0.00000 -0.00972 -0.00971 2.10280 A31 1.93461 -0.00011 0.00000 -0.00296 -0.00284 1.93177 A32 1.85718 -0.00007 0.00000 0.00366 0.00379 1.86098 A33 1.97430 0.00014 0.00000 -0.00345 -0.00384 1.97046 A34 1.84497 0.00011 0.00000 0.00070 0.00064 1.84561 A35 1.93705 0.00030 0.00000 0.00547 0.00559 1.94265 A36 1.90926 -0.00039 0.00000 -0.00329 -0.00318 1.90608 A37 1.96135 0.00021 0.00000 0.00198 0.00180 1.96315 A38 1.92580 -0.00020 0.00000 0.00153 0.00158 1.92738 A39 1.87975 0.00001 0.00000 -0.00471 -0.00469 1.87507 A40 1.93410 0.00045 0.00000 0.00604 0.00606 1.94016 A41 1.91415 -0.00053 0.00000 -0.00472 -0.00465 1.90950 A42 1.84418 0.00003 0.00000 -0.00071 -0.00072 1.84346 A43 1.87851 -0.00119 0.00000 -0.00764 -0.00772 1.87079 A44 2.27915 -0.00040 0.00000 0.01082 0.01081 2.28996 A45 2.12499 0.00161 0.00000 -0.00269 -0.00271 2.12228 A46 1.87049 0.00098 0.00000 0.00605 0.00599 1.87648 A47 2.28646 -0.00007 0.00000 -0.00794 -0.00792 2.27854 A48 2.12624 -0.00091 0.00000 0.00187 0.00189 2.12813 A49 1.91226 -0.00134 0.00000 -0.00582 -0.00586 1.90640 D1 -1.12641 0.00032 0.00000 0.00199 0.00201 -1.12440 D2 -2.95186 -0.00040 0.00000 -0.00216 -0.00216 -2.95402 D3 0.61829 -0.00042 0.00000 -0.01138 -0.01144 0.60684 D4 1.75115 0.00048 0.00000 0.00903 0.00905 1.76020 D5 -0.07431 -0.00024 0.00000 0.00487 0.00488 -0.06942 D6 -2.78735 -0.00027 0.00000 -0.00435 -0.00440 -2.79174 D7 -0.00627 -0.00023 0.00000 0.01227 0.01229 0.00602 D8 2.88178 0.00002 0.00000 0.00731 0.00732 2.88911 D9 -2.88445 -0.00039 0.00000 0.00554 0.00555 -2.87891 D10 0.00360 -0.00015 0.00000 0.00059 0.00058 0.00418 D11 0.95742 -0.00004 0.00000 -0.00244 -0.00236 0.95506 D12 -3.08771 0.00025 0.00000 0.00434 0.00434 -3.08337 D13 -0.97192 -0.00055 0.00000 -0.00537 -0.00535 -0.97726 D14 3.06342 0.00049 0.00000 0.00340 0.00346 3.06688 D15 -0.98172 0.00077 0.00000 0.01017 0.01017 -0.97155 D16 1.13408 -0.00002 0.00000 0.00047 0.00048 1.13456 D17 -1.15394 -0.00020 0.00000 -0.00663 -0.00651 -1.16045 D18 1.08411 0.00008 0.00000 0.00015 0.00019 1.08430 D19 -3.08328 -0.00071 0.00000 -0.00956 -0.00949 -3.09277 D20 -0.54214 0.00029 0.00000 -0.01735 -0.01739 -0.55953 D21 -2.71032 -0.00030 0.00000 -0.02782 -0.02783 -2.73816 D22 1.56799 -0.00024 0.00000 -0.02516 -0.02520 1.54279 D23 1.24690 0.00091 0.00000 -0.02272 -0.02278 1.22412 D24 -0.92129 0.00032 0.00000 -0.03320 -0.03322 -0.95451 D25 -2.92616 0.00038 0.00000 -0.03054 -0.03059 -2.95675 D26 3.02294 0.00011 0.00000 -0.02934 -0.02934 2.99360 D27 0.85475 -0.00048 0.00000 -0.03981 -0.03978 0.81498 D28 -1.15012 -0.00041 0.00000 -0.03716 -0.03714 -1.18726 D29 1.14755 -0.00026 0.00000 -0.00414 -0.00417 1.14338 D30 -1.73921 -0.00049 0.00000 0.00039 0.00036 -1.73885 D31 2.96636 0.00056 0.00000 0.00639 0.00636 2.97272 D32 0.07960 0.00033 0.00000 0.01091 0.01088 0.09049 D33 -0.64025 0.00076 0.00000 0.01146 0.01153 -0.62872 D34 2.75618 0.00053 0.00000 0.01598 0.01605 2.77224 D35 3.02027 0.00033 0.00000 -0.00023 -0.00029 3.01999 D36 -1.01651 0.00014 0.00000 -0.00079 -0.00080 -1.01731 D37 0.91743 0.00133 0.00000 0.00581 0.00582 0.92325 D38 0.90390 0.00001 0.00000 -0.00031 -0.00041 0.90349 D39 -3.13288 -0.00018 0.00000 -0.00086 -0.00092 -3.13380 D40 -1.19895 0.00101 0.00000 0.00574 0.00570 -1.19325 D41 -1.16457 0.00089 0.00000 0.01245 0.01221 -1.15236 D42 1.08184 0.00070 0.00000 0.01189 0.01169 1.09353 D43 3.01577 0.00189 0.00000 0.01849 0.01831 3.03408 D44 2.83783 -0.00008 0.00000 -0.03644 -0.03652 2.80130 D45 -1.44756 -0.00005 0.00000 -0.03506 -0.03509 -1.48266 D46 0.64924 -0.00050 0.00000 -0.03872 -0.03877 0.61048 D47 1.03676 -0.00064 0.00000 -0.04089 -0.04083 0.99593 D48 3.03456 -0.00060 0.00000 -0.03952 -0.03939 2.99516 D49 -1.15182 -0.00105 0.00000 -0.04317 -0.04307 -1.19489 D50 -0.75801 0.00024 0.00000 -0.03054 -0.03061 -0.78862 D51 1.23979 0.00027 0.00000 -0.02917 -0.02918 1.21061 D52 -2.94659 -0.00018 0.00000 -0.03283 -0.03286 -2.97945 D53 0.02844 -0.00025 0.00000 0.00336 0.00327 0.03171 D54 -1.77022 -0.00019 0.00000 0.00450 0.00454 -1.76568 D55 1.81967 0.00030 0.00000 -0.00038 -0.00043 1.81924 D56 1.80771 0.00003 0.00000 0.03068 0.03048 1.83818 D57 0.00904 0.00009 0.00000 0.03182 0.03175 0.04079 D58 -2.68425 0.00058 0.00000 0.02694 0.02677 -2.65748 D59 -1.79739 -0.00026 0.00000 0.00126 0.00112 -1.79627 D60 2.68713 -0.00020 0.00000 0.00240 0.00239 2.68952 D61 -0.00616 0.00029 0.00000 -0.00248 -0.00259 -0.00875 D62 -1.81955 -0.00054 0.00000 -0.01363 -0.01365 -1.83320 D63 1.31787 -0.00029 0.00000 -0.01944 -0.01939 1.29848 D64 2.82829 -0.00037 0.00000 -0.03220 -0.03232 2.79597 D65 -0.31747 -0.00012 0.00000 -0.03800 -0.03807 -0.35554 D66 0.11237 -0.00028 0.00000 -0.00485 -0.00495 0.10742 D67 -3.03339 -0.00002 0.00000 -0.01065 -0.01069 -3.04408 D68 1.82362 -0.00009 0.00000 0.00345 0.00339 1.82701 D69 -1.28283 -0.00093 0.00000 -0.01293 -0.01299 -1.29582 D70 -0.10426 0.00031 0.00000 0.01250 0.01245 -0.09180 D71 3.07247 -0.00053 0.00000 -0.00388 -0.00393 3.06855 D72 -2.82569 0.00043 0.00000 0.00286 0.00284 -2.82285 D73 0.35104 -0.00041 0.00000 -0.01353 -0.01354 0.33750 D74 -0.06916 0.00022 0.00000 0.03853 0.03848 -0.03068 D75 2.09442 0.00046 0.00000 0.04654 0.04650 2.14092 D76 -2.15940 0.00044 0.00000 0.04639 0.04637 -2.11304 D77 -2.25643 0.00003 0.00000 0.04079 0.04081 -2.21562 D78 -0.09285 0.00026 0.00000 0.04881 0.04883 -0.04402 D79 1.93652 0.00024 0.00000 0.04865 0.04869 1.98521 D80 1.99764 -0.00005 0.00000 0.03874 0.03869 2.03633 D81 -2.12197 0.00019 0.00000 0.04675 0.04671 -2.07525 D82 -0.09260 0.00017 0.00000 0.04660 0.04658 -0.04602 D83 0.17820 -0.00067 0.00000 -0.01658 -0.01654 0.16166 D84 -2.99477 0.00004 0.00000 -0.00161 -0.00173 -2.99650 D85 -0.18178 0.00076 0.00000 0.01456 0.01451 -0.16727 D86 2.96352 0.00053 0.00000 0.01974 0.01968 2.98320 Item Value Threshold Converged? Maximum Force 0.010580 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.115484 0.001800 NO RMS Displacement 0.021296 0.001200 NO Predicted change in Energy=-6.419210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519699 -0.580979 -0.661156 2 6 0 -1.566931 -1.328497 0.023069 3 6 0 -1.421373 1.391794 0.147812 4 6 0 -2.449752 0.817447 -0.595883 5 1 0 -3.142853 -1.056068 -1.414649 6 1 0 -3.021223 1.421191 -1.295580 7 6 0 0.320510 0.715605 -1.090942 8 1 0 0.984448 1.323448 -0.490497 9 6 0 0.283070 -0.677900 -1.137404 10 1 0 0.887031 -1.360280 -0.555175 11 1 0 -1.257585 2.464751 0.080133 12 1 0 -1.507840 -2.397985 -0.164853 13 6 0 -0.961979 0.718662 1.425722 14 1 0 0.038262 1.064766 1.707241 15 1 0 -1.632798 1.066215 2.222587 16 6 0 -1.021695 -0.836160 1.347186 17 1 0 -0.040484 -1.279956 1.545279 18 1 0 -1.683030 -1.216225 2.137025 19 6 0 -0.218682 -1.071352 -2.469178 20 6 0 -0.148507 1.215246 -2.404921 21 8 0 -0.584373 0.112057 -3.143014 22 8 0 -0.196598 2.333190 -2.844027 23 8 0 -0.352950 -2.151722 -2.976704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390939 0.000000 3 C 2.398455 2.727037 0.000000 4 C 1.401695 2.401572 1.393026 0.000000 5 H 1.087098 2.150530 3.375916 2.158894 0.000000 6 H 2.159331 3.378548 2.154940 1.086583 2.483100 7 C 3.151608 2.996966 2.241852 2.815992 3.903651 8 H 3.991868 3.715655 2.489997 3.472877 4.852913 9 C 2.844595 2.278701 2.973305 3.161902 3.457864 10 H 3.496334 2.521370 3.660168 3.984755 4.131731 11 H 3.379189 3.806269 1.087494 2.142866 4.264361 12 H 2.138149 1.087479 3.803638 3.378163 2.456826 13 C 2.910433 2.554263 1.515653 2.511995 3.996697 14 H 3.854989 3.337781 2.160856 3.399377 4.935952 15 H 3.437414 3.252209 2.110780 2.945008 4.473683 16 C 2.518446 1.514254 2.561644 2.923915 3.489327 17 H 3.391671 2.156275 3.316326 3.845549 4.293715 18 H 2.988874 2.120116 3.290471 3.491772 3.843321 19 C 2.967168 2.845205 3.789748 3.471955 3.108543 20 C 3.448143 3.791792 2.857937 2.954080 3.886594 21 O 3.222640 3.614512 3.628751 3.234979 3.301149 22 O 4.319040 4.848298 3.367105 3.525384 4.712813 23 O 3.538897 3.339175 4.843618 4.345210 3.379946 6 7 8 9 10 6 H 0.000000 7 C 3.421536 0.000000 8 H 4.086944 1.082045 0.000000 9 C 3.917851 1.394782 2.217163 0.000000 10 H 4.853785 2.217496 2.686274 1.081389 0.000000 11 H 2.468203 2.630839 2.579710 3.705708 4.431011 12 H 4.260866 3.727593 4.490724 2.666816 2.639051 13 C 3.484182 2.824604 2.797541 3.173350 3.415375 14 H 4.301677 2.833974 2.406707 3.344970 3.423417 15 H 3.798846 3.862359 3.778488 4.242880 4.466921 16 C 4.009734 3.186527 3.473556 2.810809 2.745344 17 H 4.924580 3.325995 3.460142 2.768384 2.297530 18 H 4.530950 4.262149 4.524295 3.857101 3.724769 19 C 3.929929 2.320232 3.331331 1.476543 2.229234 20 C 3.086348 1.481944 2.227176 2.318805 3.335750 21 O 3.326422 2.322517 3.311271 2.323566 3.321102 22 O 3.347825 2.440755 2.820204 3.494181 4.478260 23 O 4.765666 3.497314 4.477350 2.441249 2.833326 11 12 13 14 15 11 H 0.000000 12 H 4.875330 0.000000 13 C 2.224145 3.541381 0.000000 14 H 2.507321 4.229161 1.095227 0.000000 15 H 2.585884 4.209057 1.098083 1.748721 0.000000 16 C 3.543597 2.227531 1.557949 2.206052 2.181469 17 H 4.201288 2.515486 2.204069 2.351628 2.915258 18 H 4.238089 2.593431 2.183954 2.889719 2.284596 19 C 4.481332 2.954962 4.350504 4.698031 5.346174 20 C 2.994463 4.463309 3.947424 4.119151 4.862012 21 O 4.046858 4.002818 4.624274 4.981998 5.549711 22 O 3.113473 5.592972 4.628527 4.730549 5.416500 23 O 5.610209 3.049742 5.290687 5.695452 6.247060 16 17 18 19 20 16 C 0.000000 17 H 1.094975 0.000000 18 H 1.098025 1.747049 0.000000 19 C 3.907017 4.023821 4.835536 0.000000 20 C 4.364519 4.673519 5.375507 2.288576 0.000000 21 O 4.610018 4.920733 5.554295 1.410051 1.397063 22 O 5.319006 5.687284 6.294339 3.425187 1.202051 23 O 4.568802 4.615836 5.366050 1.201170 3.421287 21 22 23 21 O 0.000000 22 O 2.274465 0.000000 23 O 2.281647 4.489597 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 -0.906619 0.663004 1.472419 2 6 0 -1.303745 1.351559 0.330976 3 6 0 -1.294497 -1.374744 0.268376 4 6 0 -0.904394 -0.738412 1.444567 5 1 0 -0.384923 1.188283 2.268470 6 1 0 -0.384937 -1.294350 2.220299 7 6 0 0.379606 -0.700154 -1.061365 8 1 0 0.020283 -1.352778 -1.846087 9 6 0 0.369120 0.694563 -1.069866 10 1 0 -0.031045 1.333005 -1.845534 11 1 0 -1.147924 -2.448370 0.176256 12 1 0 -1.140520 2.425739 0.285096 13 6 0 -2.401452 -0.770545 -0.572337 14 1 0 -2.365491 -1.158546 -1.595901 15 1 0 -3.348939 -1.130885 -0.150187 16 6 0 -2.392923 0.787303 -0.556871 17 1 0 -2.307723 1.192237 -1.570646 18 1 0 -3.353814 1.153602 -0.171940 19 6 0 1.481506 1.159067 -0.217216 20 6 0 1.512728 -1.129278 -0.208109 21 8 0 2.054991 0.016892 0.378431 22 8 0 1.953265 -2.225674 0.012725 23 8 0 1.892875 2.263516 0.014685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236092 0.8561137 0.6511862 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 814.7356285253 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= 8.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001099 -0.000037 -0.000945 Ang= -0.17 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) = -612.683210128 A.U. after 13 cycles NFock= 13 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 -0.000947588 -0.000324137 0.000134889 2 6 0.000842001 -0.000563789 -0.000286225 3 6 0.000377839 0.000298763 -0.000459140 4 6 0.000118061 0.000089950 0.000424354 5 1 -0.000099738 0.000168452 0.000433984 6 1 -0.000017411 0.000027940 0.000104103 7 6 -0.000161141 0.000367511 0.000182573 8 1 0.000148442 -0.000310283 0.000099323 9 6 -0.000746694 -0.000277268 -0.000117480 10 1 0.000263019 -0.000182327 -0.000596139 11 1 -0.000330068 0.000071923 -0.000072775 12 1 0.000142806 -0.000077758 0.000383082 13 6 -0.000541335 0.000268199 0.000253170 14 1 0.000122764 -0.000138403 -0.000368739 15 1 0.000265560 0.000046561 0.000178532 16 6 -0.000166549 0.000399106 0.000010591 17 1 -0.000133498 -0.000155238 0.000212645 18 1 -0.000265964 0.000095970 -0.000164638 19 6 -0.000990662 0.003043655 -0.001636340 20 6 0.000475991 -0.000288539 -0.000092134 21 8 0.001300307 -0.002738924 0.001439273 22 8 -0.000161725 -0.000007014 0.000121986 23 8 0.000505580 0.000185651 -0.000184896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043655 RMS 0.000666924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118061 RMS 0.000344954 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02728 -0.00283 0.00282 0.00656 0.01124 Eigenvalues --- 0.01310 0.01403 0.01617 0.01753 0.01816 Eigenvalues --- 0.02040 0.02300 0.02727 0.02973 0.03212 Eigenvalues --- 0.03337 0.04028 0.04041 0.04353 0.04526 Eigenvalues --- 0.04685 0.04809 0.04939 0.05126 0.06485 Eigenvalues --- 0.07039 0.07358 0.07416 0.08483 0.09120 Eigenvalues --- 0.10340 0.11427 0.11739 0.11996 0.12139 Eigenvalues --- 0.13473 0.14743 0.17398 0.18847 0.22692 Eigenvalues --- 0.23732 0.25100 0.25189 0.26409 0.27686 Eigenvalues --- 0.29051 0.32343 0.32624 0.33053 0.33419 Eigenvalues --- 0.34128 0.34371 0.35869 0.35907 0.36029 Eigenvalues --- 0.36104 0.37632 0.37822 0.40630 0.41670 Eigenvalues --- 0.43087 0.89143 0.91538 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.56704 0.54202 0.17352 -0.14403 -0.14176 D20 D73 D33 D22 D46 1 0.13772 -0.13591 0.12770 0.12615 -0.12057 RFO step: Lambda0=5.614848861D-06 Lambda=-3.00826501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05936418 RMS(Int)= 0.00276504 Iteration 2 RMS(Cart)= 0.00324390 RMS(Int)= 0.00064184 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00064182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 0.00043 0.00000 -0.00754 -0.00773 2.62077 R2 2.64882 0.00029 0.00000 0.00683 0.00644 2.65526 R3 2.05432 -0.00031 0.00000 -0.00126 -0.00126 2.05306 R4 4.30612 0.00080 0.00000 0.08557 0.08551 4.39163 R5 2.05504 0.00002 0.00000 -0.00048 -0.00048 2.05456 R6 2.86153 -0.00002 0.00000 0.00185 0.00207 2.86360 R7 2.63244 -0.00020 0.00000 -0.00318 -0.00335 2.62909 R8 4.23649 0.00028 0.00000 -0.00543 -0.00540 4.23109 R9 2.05507 0.00002 0.00000 0.00085 0.00085 2.05591 R10 2.86417 -0.00009 0.00000 0.00007 0.00021 2.86438 R11 2.05334 -0.00004 0.00000 0.00018 0.00018 2.05353 R12 2.04477 -0.00002 0.00000 -0.00023 -0.00023 2.04454 R13 2.63576 0.00007 0.00000 -0.00684 -0.00732 2.62844 R14 2.80047 -0.00045 0.00000 -0.00414 -0.00426 2.79621 R15 2.04353 -0.00006 0.00000 -0.00070 -0.00070 2.04283 R16 2.79026 0.00011 0.00000 0.00196 0.00183 2.79210 R17 2.06968 -0.00003 0.00000 0.00051 0.00051 2.07018 R18 2.07508 -0.00001 0.00000 -0.00111 -0.00111 2.07397 R19 2.94410 0.00003 0.00000 0.00287 0.00329 2.94739 R20 2.06920 -0.00002 0.00000 -0.00093 -0.00093 2.06827 R21 2.07497 0.00001 0.00000 0.00084 0.00084 2.07581 R22 2.66461 -0.00312 0.00000 -0.05760 -0.05726 2.60735 R23 2.26988 -0.00015 0.00000 0.00456 0.00456 2.27445 R24 2.64007 -0.00012 0.00000 0.00626 0.00661 2.64667 R25 2.27155 -0.00004 0.00000 -0.00185 -0.00185 2.26970 A1 2.07040 -0.00007 0.00000 -0.00047 -0.00128 2.06912 A2 2.09294 0.00012 0.00000 0.00624 0.00659 2.09953 A3 2.09080 -0.00007 0.00000 -0.00209 -0.00171 2.08909 A4 1.72355 0.00042 0.00000 -0.02320 -0.02228 1.70126 A5 2.07230 0.00017 0.00000 0.01168 0.01150 2.08380 A6 2.09677 -0.00041 0.00000 -0.02244 -0.02307 2.07371 A7 1.72002 0.00007 0.00000 0.00159 0.00165 1.72167 A8 1.63100 -0.00018 0.00000 0.03274 0.03151 1.66251 A9 2.03902 0.00010 0.00000 0.00630 0.00713 2.04615 A10 1.72566 0.00048 0.00000 0.00710 0.00794 1.73360 A11 2.07688 0.00001 0.00000 -0.00800 -0.00815 2.06873 A12 2.08378 -0.00021 0.00000 0.01389 0.01286 2.09663 A13 1.71750 0.00005 0.00000 0.00822 0.00831 1.72581 A14 1.66737 -0.00030 0.00000 -0.02640 -0.02720 1.64017 A15 2.03198 0.00009 0.00000 -0.00099 0.00012 2.03210 A16 2.06353 0.00014 0.00000 0.00893 0.00824 2.07178 A17 2.09221 -0.00007 0.00000 -0.00399 -0.00356 2.08866 A18 2.09781 -0.00007 0.00000 -0.00706 -0.00677 2.09104 A19 1.57149 -0.00032 0.00000 -0.00022 -0.00013 1.57136 A20 1.87433 0.00026 0.00000 0.00423 0.00381 1.87814 A21 1.71361 0.00049 0.00000 0.00618 0.00655 1.72016 A22 2.20955 0.00017 0.00000 -0.00585 -0.00626 2.20329 A23 2.09073 0.00012 0.00000 0.00678 0.00693 2.09765 A24 1.87424 -0.00046 0.00000 -0.00519 -0.00497 1.86928 A25 1.86511 -0.00021 0.00000 -0.00326 -0.00365 1.86146 A26 1.56987 -0.00011 0.00000 -0.01145 -0.01129 1.55858 A27 1.67838 0.00090 0.00000 0.00963 0.00993 1.68831 A28 2.21120 0.00015 0.00000 0.00706 0.00653 2.21772 A29 1.88115 -0.00030 0.00000 -0.00450 -0.00419 1.87695 A30 2.10280 -0.00006 0.00000 0.00051 0.00073 2.10353 A31 1.93177 -0.00006 0.00000 -0.01032 -0.00906 1.92272 A32 1.86098 0.00004 0.00000 0.01594 0.01690 1.87788 A33 1.97046 0.00006 0.00000 -0.00276 -0.00647 1.96399 A34 1.84561 0.00003 0.00000 -0.00140 -0.00190 1.84371 A35 1.94265 -0.00009 0.00000 -0.00465 -0.00389 1.93876 A36 1.90608 0.00003 0.00000 0.00451 0.00577 1.91185 A37 1.96315 0.00016 0.00000 0.01196 0.00827 1.97142 A38 1.92738 -0.00009 0.00000 0.00716 0.00822 1.93560 A39 1.87507 -0.00009 0.00000 -0.01869 -0.01748 1.85759 A40 1.94016 0.00000 0.00000 -0.00228 -0.00123 1.93893 A41 1.90950 -0.00003 0.00000 -0.00214 -0.00111 1.90839 A42 1.84346 0.00003 0.00000 0.00264 0.00211 1.84557 A43 1.87079 0.00042 0.00000 0.00892 0.00858 1.87937 A44 2.28996 -0.00016 0.00000 -0.01345 -0.01329 2.27667 A45 2.12228 -0.00026 0.00000 0.00465 0.00481 2.12709 A46 1.87648 -0.00003 0.00000 -0.00475 -0.00509 1.87139 A47 2.27854 -0.00004 0.00000 0.00599 0.00614 2.28468 A48 2.12813 0.00006 0.00000 -0.00132 -0.00117 2.12696 A49 1.90640 0.00038 0.00000 0.00563 0.00578 1.91218 D1 -1.12440 0.00039 0.00000 -0.01719 -0.01712 -1.14152 D2 -2.95402 0.00000 0.00000 -0.00852 -0.00881 -2.96284 D3 0.60684 0.00033 0.00000 0.00171 0.00098 0.60782 D4 1.76020 0.00029 0.00000 -0.00156 -0.00122 1.75898 D5 -0.06942 -0.00010 0.00000 0.00711 0.00709 -0.06233 D6 -2.79174 0.00024 0.00000 0.01734 0.01688 -2.77486 D7 0.00602 -0.00015 0.00000 0.04059 0.04061 0.04662 D8 2.88911 -0.00015 0.00000 0.03049 0.03081 2.91991 D9 -2.87891 -0.00008 0.00000 0.02372 0.02355 -2.85536 D10 0.00418 -0.00008 0.00000 0.01362 0.01375 0.01793 D11 0.95506 -0.00010 0.00000 0.00348 0.00390 0.95896 D12 -3.08337 -0.00003 0.00000 0.00583 0.00574 -3.07763 D13 -0.97726 -0.00005 0.00000 0.00552 0.00563 -0.97164 D14 3.06688 0.00021 0.00000 0.00991 0.01047 3.07735 D15 -0.97155 0.00027 0.00000 0.01226 0.01231 -0.95924 D16 1.13456 0.00026 0.00000 0.01196 0.01220 1.14676 D17 -1.16045 0.00029 0.00000 0.02319 0.02475 -1.13570 D18 1.08430 0.00035 0.00000 0.02554 0.02659 1.11090 D19 -3.09277 0.00034 0.00000 0.02523 0.02648 -3.06629 D20 -0.55953 -0.00027 0.00000 -0.10702 -0.10690 -0.66643 D21 -2.73816 -0.00032 0.00000 -0.11837 -0.11792 -2.85608 D22 1.54279 -0.00027 0.00000 -0.11484 -0.11491 1.42788 D23 1.22412 0.00003 0.00000 -0.11853 -0.11870 1.10542 D24 -0.95451 -0.00002 0.00000 -0.12987 -0.12972 -1.08423 D25 -2.95675 0.00003 0.00000 -0.12634 -0.12670 -3.08345 D26 2.99360 0.00004 0.00000 -0.09841 -0.09854 2.89506 D27 0.81498 -0.00001 0.00000 -0.10975 -0.10957 0.70541 D28 -1.18726 0.00004 0.00000 -0.10623 -0.10655 -1.29381 D29 1.14338 -0.00029 0.00000 -0.01101 -0.01092 1.13246 D30 -1.73885 -0.00029 0.00000 -0.00136 -0.00161 -1.74046 D31 2.97272 0.00007 0.00000 0.00063 0.00121 2.97393 D32 0.09049 0.00007 0.00000 0.01028 0.01053 0.10101 D33 -0.62872 -0.00017 0.00000 0.01202 0.01290 -0.61581 D34 2.77224 -0.00017 0.00000 0.02168 0.02222 2.79445 D35 3.01999 0.00029 0.00000 0.01060 0.01075 3.03074 D36 -1.01731 0.00042 0.00000 0.00528 0.00491 -1.01239 D37 0.92325 0.00018 0.00000 0.00324 0.00318 0.92642 D38 0.90349 0.00014 0.00000 0.01484 0.01480 0.91829 D39 -3.13380 0.00026 0.00000 0.00951 0.00896 -3.12484 D40 -1.19325 0.00003 0.00000 0.00747 0.00723 -1.18603 D41 -1.15236 0.00011 0.00000 0.02008 0.01909 -1.13327 D42 1.09353 0.00023 0.00000 0.01475 0.01325 1.10678 D43 3.03408 0.00000 0.00000 0.01271 0.01152 3.04559 D44 2.80130 0.00010 0.00000 -0.13526 -0.13539 2.66591 D45 -1.48266 0.00013 0.00000 -0.13329 -0.13294 -1.61560 D46 0.61048 0.00023 0.00000 -0.11883 -0.11844 0.49204 D47 0.99593 -0.00023 0.00000 -0.13093 -0.13103 0.86490 D48 2.99516 -0.00020 0.00000 -0.12896 -0.12858 2.86658 D49 -1.19489 -0.00010 0.00000 -0.11450 -0.11408 -1.30897 D50 -0.78862 -0.00015 0.00000 -0.12608 -0.12616 -0.91478 D51 1.21061 -0.00012 0.00000 -0.12411 -0.12371 1.08690 D52 -2.97945 -0.00002 0.00000 -0.10966 -0.10920 -3.08865 D53 0.03171 -0.00024 0.00000 0.00054 0.00056 0.03227 D54 -1.76568 0.00001 0.00000 0.01515 0.01561 -1.75007 D55 1.81924 0.00056 0.00000 0.00830 0.00861 1.82785 D56 1.83818 -0.00037 0.00000 0.00087 0.00043 1.83861 D57 0.04079 -0.00012 0.00000 0.01548 0.01548 0.05627 D58 -2.65748 0.00043 0.00000 0.00863 0.00848 -2.64899 D59 -1.79627 -0.00071 0.00000 -0.00602 -0.00632 -1.80259 D60 2.68952 -0.00046 0.00000 0.00860 0.00873 2.69825 D61 -0.00875 0.00009 0.00000 0.00174 0.00173 -0.00701 D62 -1.83320 -0.00053 0.00000 -0.00889 -0.00867 -1.84187 D63 1.29848 -0.00030 0.00000 -0.01800 -0.01777 1.28071 D64 2.79597 -0.00046 0.00000 -0.01357 -0.01376 2.78220 D65 -0.35554 -0.00023 0.00000 -0.02267 -0.02286 -0.37840 D66 0.10742 -0.00018 0.00000 -0.00332 -0.00337 0.10405 D67 -3.04408 0.00005 0.00000 -0.01243 -0.01247 -3.05655 D68 1.82701 -0.00004 0.00000 -0.00319 -0.00343 1.82359 D69 -1.29582 -0.00035 0.00000 -0.01041 -0.01062 -1.30645 D70 -0.09180 -0.00009 0.00000 -0.00231 -0.00228 -0.09409 D71 3.06855 -0.00040 0.00000 -0.00953 -0.00948 3.05906 D72 -2.82285 0.00035 0.00000 -0.01075 -0.01060 -2.83345 D73 0.33750 0.00004 0.00000 -0.01798 -0.01780 0.31970 D74 -0.03068 0.00004 0.00000 0.15261 0.15276 0.12208 D75 2.14092 0.00005 0.00000 0.16930 0.16902 2.30994 D76 -2.11304 0.00007 0.00000 0.16990 0.17021 -1.94283 D77 -2.21562 0.00015 0.00000 0.17219 0.17268 -2.04293 D78 -0.04402 0.00016 0.00000 0.18889 0.18894 0.14492 D79 1.98521 0.00018 0.00000 0.18948 0.19013 2.17534 D80 2.03633 0.00015 0.00000 0.17387 0.17377 2.21011 D81 -2.07525 0.00016 0.00000 0.19056 0.19003 -1.88522 D82 -0.04602 0.00018 0.00000 0.19116 0.19122 0.14519 D83 0.16166 0.00001 0.00000 0.00088 0.00082 0.16249 D84 -2.99650 0.00029 0.00000 0.00702 0.00703 -2.98947 D85 -0.16727 0.00004 0.00000 0.00069 0.00075 -0.16652 D86 2.98320 -0.00017 0.00000 0.00879 0.00880 2.99200 Item Value Threshold Converged? Maximum Force 0.003118 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.306297 0.001800 NO RMS Displacement 0.059246 0.001200 NO Predicted change in Energy=-1.417835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513158 -0.607699 -0.661955 2 6 0 -1.571489 -1.350305 0.034572 3 6 0 -1.429645 1.380260 0.151491 4 6 0 -2.458340 0.793878 -0.578939 5 1 0 -3.126491 -1.078062 -1.425442 6 1 0 -3.043039 1.396870 -1.268432 7 6 0 0.314303 0.736119 -1.096236 8 1 0 0.972760 1.345615 -0.491665 9 6 0 0.301117 -0.653598 -1.152314 10 1 0 0.906590 -1.334926 -0.571109 11 1 0 -1.294386 2.457756 0.085707 12 1 0 -1.492853 -2.419073 -0.148760 13 6 0 -0.912048 0.710838 1.409072 14 1 0 0.133917 0.987458 1.580965 15 1 0 -1.470712 1.123804 2.258690 16 6 0 -1.084239 -0.838951 1.375242 17 1 0 -0.160531 -1.344490 1.673707 18 1 0 -1.839651 -1.137326 2.114810 19 6 0 -0.188698 -1.040610 -2.491473 20 6 0 -0.159723 1.229071 -2.408404 21 8 0 -0.567672 0.112068 -3.148300 22 8 0 -0.240971 2.344271 -2.846931 23 8 0 -0.290071 -2.125723 -3.002227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386850 0.000000 3 C 2.405759 2.736745 0.000000 4 C 1.405103 2.400088 1.391253 0.000000 5 H 1.086431 2.150300 3.377773 2.160359 0.000000 6 H 2.160297 3.377906 2.149302 1.086680 2.481311 7 C 3.160535 3.031188 2.238994 2.821078 3.903676 8 H 3.999507 3.744077 2.487247 3.476273 4.852835 9 C 2.857044 2.323951 2.971871 3.168366 3.464572 10 H 3.497397 2.551070 3.654090 3.981786 4.130569 11 H 3.382516 3.818472 1.087943 2.136594 4.259365 12 H 2.141370 1.087226 3.811703 3.382347 2.469210 13 C 2.931082 2.563673 1.515764 2.519940 4.017261 14 H 3.818667 3.280987 2.154626 3.379712 4.892352 15 H 3.551754 3.328373 2.123144 3.022647 4.600287 16 C 2.499091 1.515352 2.557688 2.893632 3.474449 17 H 3.396031 2.162776 3.369281 3.863542 4.297980 18 H 2.905949 2.108237 3.218845 3.371737 3.767341 19 C 2.989592 2.896364 3.792864 3.489184 3.125452 20 C 3.458679 3.822877 2.861576 2.969844 3.884686 21 O 3.238038 3.643742 3.638671 3.262071 3.306388 22 O 4.318690 4.870650 3.366422 3.530472 4.696724 23 O 3.566986 3.386067 4.851441 4.370101 3.410150 6 7 8 9 10 6 H 0.000000 7 C 3.426075 0.000000 8 H 4.090554 1.081923 0.000000 9 C 3.924446 1.390910 2.210071 0.000000 10 H 4.852683 2.217158 2.682535 1.081020 0.000000 11 H 2.452950 2.636077 2.590398 3.709292 4.433975 12 H 4.268274 3.757494 4.513282 2.709677 2.666661 13 C 3.490099 2.789470 2.751044 3.145496 3.378418 14 H 4.287159 2.695017 2.264449 3.192465 3.259128 15 H 3.871352 3.819962 3.685676 4.234793 4.438995 16 C 3.978040 3.247301 3.533965 2.888269 2.828015 17 H 4.947736 3.496711 3.634536 2.945648 2.485566 18 H 4.395068 4.296526 4.568191 3.935858 3.846433 19 C 3.947708 2.314403 3.322994 1.477513 2.230264 20 C 3.105028 1.479691 2.229347 2.309670 3.329678 21 O 3.363341 2.319113 3.309423 2.307596 3.302901 22 O 3.352732 2.441192 2.831560 3.486088 4.475797 23 O 4.795158 3.491161 4.466302 2.436972 2.822709 11 12 13 14 15 11 H 0.000000 12 H 4.886494 0.000000 13 C 2.224679 3.544082 0.000000 14 H 2.537246 4.152443 1.095494 0.000000 15 H 2.555850 4.283489 1.097496 1.747208 0.000000 16 C 3.546172 2.233010 1.559692 2.204993 2.186835 17 H 4.273692 2.500240 2.204355 2.352293 2.855040 18 H 4.164035 2.624290 2.185000 2.948672 2.295544 19 C 4.483633 3.014844 4.336479 4.560909 5.375155 20 C 3.002951 4.493571 3.925261 4.007451 4.848869 21 O 4.060686 4.032354 4.609421 4.860502 5.574462 22 O 3.118161 5.615762 4.607820 4.646261 5.391583 23 O 5.617140 3.110468 5.281334 5.556735 6.295282 16 17 18 19 20 16 C 0.000000 17 H 1.094481 0.000000 18 H 1.098471 1.748409 0.000000 19 C 3.974185 4.176346 4.894165 0.000000 20 C 4.409922 4.825645 5.374147 2.271385 0.000000 21 O 4.651205 5.053621 5.556910 1.379749 1.400559 22 O 5.354507 5.835203 6.268666 3.403895 1.201074 23 O 4.631275 4.742517 5.437113 1.203585 3.409437 21 22 23 21 O 0.000000 22 O 2.276025 0.000000 23 O 2.259670 4.472961 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 -0.923269 0.673680 1.466208 2 6 0 -1.336267 1.359632 0.333841 3 6 0 -1.291468 -1.375785 0.261303 4 6 0 -0.927585 -0.731158 1.439281 5 1 0 -0.398698 1.195136 2.261973 6 1 0 -0.420247 -1.285792 2.224050 7 6 0 0.393128 -0.707433 -1.053435 8 1 0 0.039347 -1.360772 -1.839912 9 6 0 0.384723 0.683302 -1.073824 10 1 0 -0.016436 1.321168 -1.848938 11 1 0 -1.143368 -2.451266 0.190401 12 1 0 -1.182507 2.434335 0.275260 13 6 0 -2.363180 -0.782029 -0.631125 14 1 0 -2.202386 -1.089557 -1.670202 15 1 0 -3.323093 -1.225138 -0.336647 16 6 0 -2.447061 0.770858 -0.512192 17 1 0 -2.476114 1.240572 -1.500328 18 1 0 -3.390614 1.047830 -0.022670 19 6 0 1.498492 1.147901 -0.221349 20 6 0 1.522564 -1.123175 -0.192610 21 8 0 2.059184 0.038307 0.377094 22 8 0 1.962731 -2.212809 0.055441 23 8 0 1.909792 2.259342 -0.011233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286588 0.8475788 0.6473049 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 814.0064996089 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= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001655 0.002361 -0.002472 Ang= 0.44 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) = -612.682776781 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000462621 0.000464730 -0.000512745 2 6 -0.000494705 0.000901324 0.000928743 3 6 -0.002017653 0.000893589 0.001301002 4 6 -0.000395210 0.000142677 -0.000115002 5 1 -0.000117792 -0.000048094 -0.000183454 6 1 -0.000081045 -0.000050267 0.000016372 7 6 0.002178157 -0.000668293 -0.001042746 8 1 -0.000676554 0.000637091 -0.000112037 9 6 0.001048720 -0.000880418 0.001638052 10 1 0.000199051 -0.000179415 0.000203439 11 1 0.000562801 -0.000186770 -0.000087323 12 1 0.000010889 0.000052129 0.000110390 13 6 0.000266226 -0.001402558 -0.000490175 14 1 -0.000235372 -0.000000470 0.000683180 15 1 -0.000438611 -0.000338231 -0.000082379 16 6 0.001013439 0.000462492 -0.000738726 17 1 0.000533045 -0.000004489 -0.000262034 18 1 0.000232334 0.000092318 0.000153585 19 6 0.001464046 -0.009654550 0.004927176 20 6 -0.000453162 0.001591024 0.000611695 21 8 -0.002691516 0.009120735 -0.006333618 22 8 0.000237739 -0.000256452 -0.000398675 23 8 0.000317796 -0.000688102 -0.000214719 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654550 RMS 0.002018586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010445474 RMS 0.000941011 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02737 0.00128 0.00279 0.00713 0.01127 Eigenvalues --- 0.01314 0.01403 0.01617 0.01754 0.01816 Eigenvalues --- 0.02042 0.02302 0.02728 0.02973 0.03215 Eigenvalues --- 0.03336 0.04027 0.04041 0.04355 0.04526 Eigenvalues --- 0.04686 0.04813 0.04939 0.05130 0.06487 Eigenvalues --- 0.07043 0.07357 0.07418 0.08483 0.09118 Eigenvalues --- 0.10340 0.11474 0.11739 0.12023 0.12231 Eigenvalues --- 0.13513 0.14743 0.17382 0.18882 0.22901 Eigenvalues --- 0.23753 0.25106 0.25188 0.26420 0.27670 Eigenvalues --- 0.29079 0.32335 0.32624 0.33060 0.33505 Eigenvalues --- 0.34127 0.34371 0.35869 0.35907 0.36029 Eigenvalues --- 0.36105 0.37633 0.37822 0.40611 0.41674 Eigenvalues --- 0.43081 0.89158 0.91538 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.56550 0.54609 0.17397 -0.14391 -0.13997 D73 D33 D20 D46 D22 1 -0.13658 0.12978 0.12978 -0.12857 0.11720 RFO step: Lambda0=4.876794756D-05 Lambda=-1.02611847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02448372 RMS(Int)= 0.00040319 Iteration 2 RMS(Cart)= 0.00048909 RMS(Int)= 0.00009486 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 0.00101 0.00000 0.00882 0.00880 2.62956 R2 2.65526 0.00012 0.00000 -0.00302 -0.00311 2.65215 R3 2.05306 0.00022 0.00000 0.00061 0.00061 2.05367 R4 4.39163 -0.00008 0.00000 -0.08460 -0.08462 4.30701 R5 2.05456 -0.00007 0.00000 0.00024 0.00024 2.05480 R6 2.86360 -0.00069 0.00000 -0.00152 -0.00146 2.86214 R7 2.62909 0.00044 0.00000 0.00152 0.00146 2.63055 R8 4.23109 0.00168 0.00000 0.04009 0.04008 4.27117 R9 2.05591 -0.00011 0.00000 -0.00065 -0.00065 2.05527 R10 2.86438 0.00036 0.00000 -0.00025 -0.00020 2.86418 R11 2.05353 0.00001 0.00000 0.00004 0.00004 2.05357 R12 2.04454 -0.00011 0.00000 -0.00047 -0.00047 2.04407 R13 2.62844 0.00185 0.00000 0.00642 0.00632 2.63476 R14 2.79621 0.00161 0.00000 0.00098 0.00096 2.79717 R15 2.04283 0.00034 0.00000 0.00132 0.00132 2.04415 R16 2.79210 0.00092 0.00000 0.00281 0.00280 2.79490 R17 2.07018 -0.00013 0.00000 -0.00048 -0.00048 2.06971 R18 2.07397 0.00004 0.00000 0.00072 0.00072 2.07468 R19 2.94739 -0.00146 0.00000 -0.00532 -0.00518 2.94221 R20 2.06827 0.00038 0.00000 0.00083 0.00083 2.06910 R21 2.07581 -0.00008 0.00000 -0.00050 -0.00050 2.07531 R22 2.60735 0.01045 0.00000 0.04633 0.04637 2.65372 R23 2.27445 0.00068 0.00000 -0.00390 -0.00390 2.27054 R24 2.64667 0.00054 0.00000 -0.00399 -0.00397 2.64270 R25 2.26970 -0.00011 0.00000 0.00157 0.00157 2.27127 A1 2.06912 -0.00025 0.00000 -0.00245 -0.00254 2.06658 A2 2.09953 0.00015 0.00000 -0.00121 -0.00117 2.09836 A3 2.08909 0.00014 0.00000 0.00139 0.00141 2.09050 A4 1.70126 0.00062 0.00000 0.02096 0.02107 1.72234 A5 2.08380 0.00006 0.00000 -0.00614 -0.00623 2.07756 A6 2.07371 0.00028 0.00000 0.00611 0.00596 2.07967 A7 1.72167 -0.00037 0.00000 -0.00123 -0.00122 1.72046 A8 1.66251 -0.00034 0.00000 -0.00583 -0.00607 1.65645 A9 2.04615 -0.00030 0.00000 -0.00589 -0.00575 2.04040 A10 1.73360 0.00033 0.00000 -0.00951 -0.00939 1.72421 A11 2.06873 0.00005 0.00000 0.00587 0.00583 2.07456 A12 2.09663 0.00000 0.00000 -0.00225 -0.00240 2.09424 A13 1.72581 -0.00009 0.00000 -0.00266 -0.00265 1.72317 A14 1.64017 -0.00046 0.00000 0.00320 0.00307 1.64324 A15 2.03210 0.00003 0.00000 0.00029 0.00044 2.03254 A16 2.07178 -0.00023 0.00000 -0.00187 -0.00199 2.06978 A17 2.08866 0.00007 0.00000 0.00199 0.00204 2.09070 A18 2.09104 0.00020 0.00000 0.00248 0.00249 2.09353 A19 1.57136 0.00009 0.00000 -0.00750 -0.00747 1.56390 A20 1.87814 -0.00050 0.00000 -0.01191 -0.01200 1.86614 A21 1.72016 -0.00013 0.00000 -0.00147 -0.00135 1.71882 A22 2.20329 -0.00015 0.00000 0.00710 0.00692 2.21021 A23 2.09765 -0.00086 0.00000 -0.00442 -0.00450 2.09315 A24 1.86928 0.00121 0.00000 0.00761 0.00763 1.87691 A25 1.86146 -0.00014 0.00000 0.01168 0.01160 1.87306 A26 1.55858 0.00009 0.00000 0.01538 0.01548 1.57406 A27 1.68831 -0.00010 0.00000 0.00130 0.00132 1.68963 A28 2.21772 0.00003 0.00000 -0.00519 -0.00558 2.21214 A29 1.87695 0.00039 0.00000 -0.00080 -0.00079 1.87616 A30 2.10353 -0.00038 0.00000 -0.00724 -0.00736 2.09617 A31 1.92272 0.00015 0.00000 0.00292 0.00306 1.92578 A32 1.87788 -0.00001 0.00000 -0.00469 -0.00459 1.87328 A33 1.96399 0.00028 0.00000 0.00405 0.00365 1.96764 A34 1.84371 0.00002 0.00000 -0.00019 -0.00024 1.84347 A35 1.93876 -0.00018 0.00000 0.00057 0.00065 1.93941 A36 1.91185 -0.00027 0.00000 -0.00319 -0.00305 1.90881 A37 1.97142 0.00022 0.00000 -0.00224 -0.00263 1.96880 A38 1.93560 -0.00005 0.00000 -0.00173 -0.00163 1.93398 A39 1.85759 -0.00001 0.00000 0.00405 0.00418 1.86177 A40 1.93893 0.00011 0.00000 0.00138 0.00153 1.94046 A41 1.90839 -0.00040 0.00000 -0.00182 -0.00173 1.90666 A42 1.84557 0.00011 0.00000 0.00064 0.00058 1.84615 A43 1.87937 -0.00100 0.00000 -0.00508 -0.00511 1.87426 A44 2.27667 0.00024 0.00000 0.00821 0.00822 2.28489 A45 2.12709 0.00076 0.00000 -0.00312 -0.00311 2.12399 A46 1.87139 0.00083 0.00000 0.00460 0.00454 1.87594 A47 2.28468 -0.00002 0.00000 -0.00444 -0.00443 2.28025 A48 2.12696 -0.00081 0.00000 0.00000 0.00001 2.12696 A49 1.91218 -0.00137 0.00000 -0.00581 -0.00582 1.90636 D1 -1.14152 -0.00032 0.00000 0.00724 0.00723 -1.13429 D2 -2.96284 -0.00028 0.00000 -0.00248 -0.00247 -2.96530 D3 0.60782 -0.00029 0.00000 0.01408 0.01403 0.62185 D4 1.75898 -0.00013 0.00000 -0.00312 -0.00308 1.75590 D5 -0.06233 -0.00009 0.00000 -0.01283 -0.01278 -0.07511 D6 -2.77486 -0.00010 0.00000 0.00372 0.00371 -2.77115 D7 0.04662 0.00000 0.00000 -0.02878 -0.02873 0.01790 D8 2.91991 0.00016 0.00000 -0.01768 -0.01759 2.90232 D9 -2.85536 -0.00019 0.00000 -0.01812 -0.01810 -2.87346 D10 0.01793 -0.00003 0.00000 -0.00702 -0.00697 0.01096 D11 0.95896 -0.00012 0.00000 -0.00385 -0.00378 0.95518 D12 -3.07763 -0.00009 0.00000 -0.00103 -0.00098 -3.07861 D13 -0.97164 -0.00046 0.00000 -0.00626 -0.00623 -0.97786 D14 3.07735 0.00001 0.00000 -0.00514 -0.00504 3.07231 D15 -0.95924 0.00004 0.00000 -0.00232 -0.00224 -0.96148 D16 1.14676 -0.00033 0.00000 -0.00755 -0.00749 1.13927 D17 -1.13570 -0.00044 0.00000 -0.01273 -0.01251 -1.14820 D18 1.11090 -0.00041 0.00000 -0.00991 -0.00970 1.10119 D19 -3.06629 -0.00079 0.00000 -0.01514 -0.01496 -3.08125 D20 -0.66643 0.00031 0.00000 0.02860 0.02862 -0.63781 D21 -2.85608 0.00003 0.00000 0.02986 0.02990 -2.82619 D22 1.42788 -0.00007 0.00000 0.02772 0.02770 1.45558 D23 1.10542 0.00088 0.00000 0.05078 0.05082 1.15624 D24 -1.08423 0.00061 0.00000 0.05204 0.05209 -1.03214 D25 -3.08345 0.00051 0.00000 0.04990 0.04990 -3.03356 D26 2.89506 0.00021 0.00000 0.04495 0.04497 2.94003 D27 0.70541 -0.00006 0.00000 0.04621 0.04625 0.75165 D28 -1.29381 -0.00016 0.00000 0.04407 0.04405 -1.24976 D29 1.13246 0.00000 0.00000 0.00185 0.00190 1.13436 D30 -1.74046 -0.00013 0.00000 -0.00919 -0.00918 -1.74964 D31 2.97393 0.00012 0.00000 -0.00520 -0.00514 2.96880 D32 0.10101 -0.00002 0.00000 -0.01624 -0.01621 0.08480 D33 -0.61581 0.00034 0.00000 0.00455 0.00468 -0.61113 D34 2.79445 0.00020 0.00000 -0.00650 -0.00639 2.78806 D35 3.03074 -0.00018 0.00000 -0.00459 -0.00461 3.02613 D36 -1.01239 -0.00044 0.00000 -0.00297 -0.00303 -1.01542 D37 0.92642 0.00069 0.00000 0.00134 0.00135 0.92777 D38 0.91829 -0.00030 0.00000 -0.00734 -0.00739 0.91090 D39 -3.12484 -0.00056 0.00000 -0.00572 -0.00580 -3.13064 D40 -1.18603 0.00057 0.00000 -0.00141 -0.00142 -1.18745 D41 -1.13327 -0.00022 0.00000 -0.00788 -0.00806 -1.14134 D42 1.10678 -0.00048 0.00000 -0.00626 -0.00648 1.10030 D43 3.04559 0.00065 0.00000 -0.00195 -0.00210 3.04349 D44 2.66591 0.00010 0.00000 0.04389 0.04389 2.70980 D45 -1.61560 0.00019 0.00000 0.04260 0.04265 -1.57295 D46 0.49204 0.00002 0.00000 0.03797 0.03801 0.53005 D47 0.86490 -0.00001 0.00000 0.05356 0.05353 0.91843 D48 2.86658 0.00008 0.00000 0.05227 0.05229 2.91887 D49 -1.30897 -0.00009 0.00000 0.04764 0.04765 -1.26131 D50 -0.91478 0.00032 0.00000 0.05484 0.05484 -0.85994 D51 1.08690 0.00042 0.00000 0.05355 0.05360 1.14050 D52 -3.08865 0.00024 0.00000 0.04893 0.04896 -3.03969 D53 0.03227 0.00022 0.00000 0.00186 0.00191 0.03418 D54 -1.75007 0.00020 0.00000 -0.02606 -0.02590 -1.77597 D55 1.82785 0.00020 0.00000 0.00760 0.00766 1.83550 D56 1.83861 -0.00016 0.00000 -0.01449 -0.01463 1.82398 D57 0.05627 -0.00017 0.00000 -0.04241 -0.04244 0.01383 D58 -2.64899 -0.00018 0.00000 -0.00876 -0.00888 -2.65788 D59 -1.80259 0.00007 0.00000 0.00520 0.00520 -1.79739 D60 2.69825 0.00005 0.00000 -0.02272 -0.02261 2.67564 D61 -0.00701 0.00004 0.00000 0.01094 0.01095 0.00393 D62 -1.84187 0.00026 0.00000 0.00220 0.00223 -1.83963 D63 1.28071 0.00037 0.00000 0.01212 0.01217 1.29288 D64 2.78220 0.00041 0.00000 0.01279 0.01268 2.79488 D65 -0.37840 0.00052 0.00000 0.02271 0.02262 -0.35579 D66 0.10405 0.00001 0.00000 -0.00913 -0.00916 0.09490 D67 -3.05655 0.00012 0.00000 0.00080 0.00078 -3.05577 D68 1.82359 0.00025 0.00000 0.00594 0.00591 1.82950 D69 -1.30645 -0.00023 0.00000 0.00542 0.00539 -1.30106 D70 -0.09409 0.00034 0.00000 -0.00693 -0.00689 -0.10098 D71 3.05906 -0.00014 0.00000 -0.00745 -0.00741 3.05166 D72 -2.83345 0.00023 0.00000 0.02363 0.02363 -2.80982 D73 0.31970 -0.00025 0.00000 0.02311 0.02311 0.34282 D74 0.12208 -0.00020 0.00000 -0.04993 -0.04990 0.07219 D75 2.30994 -0.00001 0.00000 -0.05288 -0.05289 2.25705 D76 -1.94283 -0.00006 0.00000 -0.05239 -0.05233 -1.99516 D77 -2.04293 -0.00047 0.00000 -0.05722 -0.05717 -2.10010 D78 0.14492 -0.00027 0.00000 -0.06017 -0.06016 0.08476 D79 2.17534 -0.00032 0.00000 -0.05968 -0.05961 2.11573 D80 2.21011 -0.00022 0.00000 -0.05540 -0.05541 2.15470 D81 -1.88522 -0.00003 0.00000 -0.05834 -0.05840 -1.94362 D82 0.14519 -0.00008 0.00000 -0.05785 -0.05785 0.08735 D83 0.16249 -0.00050 0.00000 0.00043 0.00043 0.16292 D84 -2.98947 -0.00007 0.00000 0.00098 0.00099 -2.98848 D85 -0.16652 0.00048 0.00000 0.00601 0.00599 -0.16053 D86 2.99200 0.00037 0.00000 -0.00276 -0.00283 2.98917 Item Value Threshold Converged? Maximum Force 0.010445 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.114807 0.001800 NO RMS Displacement 0.024491 0.001200 NO Predicted change in Energy=-5.327920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517714 -0.595156 -0.661540 2 6 0 -1.558652 -1.335985 0.022316 3 6 0 -1.437419 1.389617 0.157506 4 6 0 -2.461301 0.804933 -0.582457 5 1 0 -3.137209 -1.068431 -1.418689 6 1 0 -3.045256 1.408582 -1.272044 7 6 0 0.319870 0.724374 -1.098643 8 1 0 0.974872 1.335791 -0.492701 9 6 0 0.284782 -0.668820 -1.140123 10 1 0 0.898189 -1.349055 -0.564688 11 1 0 -1.289938 2.465134 0.091266 12 1 0 -1.487954 -2.405362 -0.161441 13 6 0 -0.933016 0.715237 1.417670 14 1 0 0.097274 1.022010 1.627304 15 1 0 -1.531466 1.097324 2.255044 16 6 0 -1.055951 -0.835804 1.360621 17 1 0 -0.109055 -1.317690 1.625247 18 1 0 -1.781620 -1.169343 2.114418 19 6 0 -0.201496 -1.061648 -2.480515 20 6 0 -0.149489 1.221690 -2.411417 21 8 0 -0.569623 0.114017 -3.154543 22 8 0 -0.209255 2.339336 -2.849450 23 8 0 -0.313605 -2.143503 -2.991071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391505 0.000000 3 C 2.403580 2.731644 0.000000 4 C 1.403455 2.400845 1.392025 0.000000 5 H 1.086756 2.154048 3.378710 2.160007 0.000000 6 H 2.160088 3.379054 2.151537 1.086704 2.483054 7 C 3.159763 3.005075 2.260205 2.829814 3.907426 8 H 3.994399 3.717845 2.498962 3.478095 4.852520 9 C 2.844021 2.279172 2.981104 3.166057 3.456489 10 H 3.499449 2.526028 3.671097 3.990759 4.134309 11 H 3.382237 3.811229 1.087600 2.140621 4.263620 12 H 2.141810 1.087351 3.808694 3.380925 2.467407 13 C 2.924297 2.558505 1.515659 2.518771 4.010595 14 H 3.833040 3.298215 2.156554 3.387695 4.910184 15 H 3.513351 3.302546 2.119893 3.000250 4.556888 16 C 2.506751 1.514580 2.558418 2.905612 3.479988 17 H 3.398983 2.161262 3.353852 3.861677 4.300859 18 H 2.928731 2.110539 3.239792 3.410699 3.785584 19 C 2.981804 2.860297 3.807278 3.491915 3.121848 20 C 3.459984 3.801381 2.878599 2.977122 3.893152 21 O 3.242384 3.629479 3.653751 3.266717 3.317209 22 O 4.327491 4.855501 3.384101 3.544765 4.715174 23 O 3.561207 3.358977 4.864097 4.371190 3.406011 6 7 8 9 10 6 H 0.000000 7 C 3.438354 0.000000 8 H 4.095619 1.081677 0.000000 9 C 3.927105 1.394253 2.216719 0.000000 10 H 4.863710 2.217807 2.686905 1.081717 0.000000 11 H 2.460905 2.652850 2.597267 3.717221 4.445921 12 H 4.266708 3.733875 4.491266 2.667582 2.640469 13 C 3.489534 2.810985 2.770313 3.152927 3.397699 14 H 4.293152 2.751168 2.315827 3.248495 3.326897 15 H 3.850817 3.848864 3.726754 4.236176 4.454086 16 C 3.990680 3.221027 3.503550 2.842388 2.790861 17 H 4.944505 3.431265 3.563925 2.867649 2.410672 18 H 4.439661 4.280909 4.546538 3.887490 3.793584 19 C 3.955933 2.317599 3.329108 1.478997 2.227623 20 C 3.117461 1.480201 2.226809 2.319226 3.334181 21 O 3.368747 2.321736 3.311133 2.323947 3.316987 22 O 3.376005 2.439959 2.821972 3.494978 4.477811 23 O 4.799404 3.493894 4.472976 2.441058 2.826115 11 12 13 14 15 11 H 0.000000 12 H 4.881066 0.000000 13 C 2.224607 3.541142 0.000000 14 H 2.523169 4.178449 1.095241 0.000000 15 H 2.571220 4.255597 1.097875 1.747147 0.000000 16 C 3.544319 2.228635 1.556951 2.202844 2.182451 17 H 4.249393 2.505324 2.203360 2.348781 2.872663 18 H 4.188593 2.606437 2.181107 2.927379 2.284761 19 C 4.498550 2.972987 4.346066 4.615742 5.371732 20 C 3.018311 4.473185 3.941105 4.051177 4.868386 21 O 4.072085 4.018615 4.625868 4.912766 5.581726 22 O 3.135524 5.601127 4.622752 4.676605 5.417259 23 O 5.629704 3.074813 5.290847 5.614150 6.285529 16 17 18 19 20 16 C 0.000000 17 H 1.094921 0.000000 18 H 1.098204 1.748934 0.000000 19 C 3.941501 4.114776 4.860226 0.000000 20 C 4.391267 4.769144 5.372529 2.284975 0.000000 21 O 4.639545 5.010818 5.556788 1.404286 1.398459 22 O 5.340702 5.779860 6.278785 3.420944 1.201906 23 O 4.604170 4.694060 5.400933 1.201519 3.418692 21 22 23 21 O 0.000000 22 O 2.274860 0.000000 23 O 2.277864 4.486289 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 -0.918020 0.669327 1.470521 2 6 0 -1.308713 1.355229 0.324578 3 6 0 -1.309817 -1.375873 0.270167 4 6 0 -0.929530 -0.733854 1.445296 5 1 0 -0.396818 1.190507 2.269118 6 1 0 -0.425948 -1.292068 2.229979 7 6 0 0.390747 -0.702033 -1.057443 8 1 0 0.029008 -1.355556 -1.839797 9 6 0 0.372994 0.692094 -1.063492 10 1 0 -0.015493 1.330975 -1.845170 11 1 0 -1.166434 -2.450937 0.189206 12 1 0 -1.148287 2.429393 0.271982 13 6 0 -2.383731 -0.769632 -0.610970 14 1 0 -2.265638 -1.111349 -1.644816 15 1 0 -3.348285 -1.172141 -0.274887 16 6 0 -2.418180 0.785056 -0.534455 17 1 0 -2.403955 1.230758 -1.534456 18 1 0 -3.365075 1.104127 -0.078783 19 6 0 1.492965 1.154719 -0.215510 20 6 0 1.519354 -1.130055 -0.200682 21 8 0 2.065399 0.019033 0.379935 22 8 0 1.956855 -2.225852 0.028227 23 8 0 1.910061 2.260122 0.003033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242983 0.8492602 0.6473880 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 813.5678840216 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= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001471 -0.000532 0.002549 Ang= -0.34 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) = -612.683287973 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000537896 0.000068437 0.000244115 2 6 -0.000784023 0.000538097 -0.000486090 3 6 -0.000259586 -0.000038480 -0.000057726 4 6 -0.000212435 -0.000023235 0.000433078 5 1 0.000014216 0.000013021 0.000115986 6 1 -0.000017258 -0.000048499 0.000036610 7 6 0.000024993 -0.000386099 0.000209147 8 1 -0.000008834 -0.000008145 0.000043852 9 6 0.000057807 0.000230598 -0.000594949 10 1 -0.000073604 0.000003318 0.000096218 11 1 0.000064521 -0.000037393 -0.000108523 12 1 0.000012114 -0.000032947 0.000120604 13 6 0.000155908 0.000206279 -0.000187689 14 1 -0.000092597 0.000222175 0.000275324 15 1 -0.000150507 -0.000000686 -0.000138901 16 6 0.000048842 -0.000260371 -0.000118697 17 1 0.000184089 -0.000036565 -0.000284061 18 1 0.000196410 -0.000162108 0.000138415 19 6 -0.000537114 0.000949882 -0.000389373 20 6 0.000188016 -0.000067465 -0.000035147 21 8 0.000572352 -0.001278219 0.000718764 22 8 -0.000049955 -0.000011475 0.000008718 23 8 0.000128749 0.000159879 -0.000039674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278219 RMS 0.000317168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465437 RMS 0.000170690 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02730 -0.00002 0.00298 0.00685 0.01130 Eigenvalues --- 0.01322 0.01403 0.01617 0.01754 0.01816 Eigenvalues --- 0.02045 0.02302 0.02734 0.02974 0.03211 Eigenvalues --- 0.03340 0.04027 0.04042 0.04350 0.04526 Eigenvalues --- 0.04686 0.04807 0.04937 0.05128 0.06490 Eigenvalues --- 0.07041 0.07360 0.07417 0.08483 0.09119 Eigenvalues --- 0.10340 0.11483 0.11743 0.12022 0.12251 Eigenvalues --- 0.13581 0.14745 0.17403 0.18896 0.23016 Eigenvalues --- 0.23762 0.25139 0.25225 0.26432 0.27682 Eigenvalues --- 0.29078 0.32338 0.32624 0.33066 0.33530 Eigenvalues --- 0.34128 0.34372 0.35869 0.35907 0.36029 Eigenvalues --- 0.36104 0.37633 0.37822 0.40628 0.41676 Eigenvalues --- 0.43118 0.89163 0.91538 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.56586 0.54675 0.17311 -0.14294 -0.13872 D73 D33 D46 D20 D65 1 -0.13474 0.12968 -0.12904 0.12816 0.11768 RFO step: Lambda0=8.097702459D-08 Lambda=-5.84145453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08098855 RMS(Int)= 0.00843498 Iteration 2 RMS(Cart)= 0.00794800 RMS(Int)= 0.00110901 Iteration 3 RMS(Cart)= 0.00008567 RMS(Int)= 0.00110561 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 -0.00053 0.00000 -0.00528 -0.00564 2.62392 R2 2.65215 -0.00016 0.00000 -0.00342 -0.00387 2.64827 R3 2.05367 -0.00009 0.00000 0.00011 0.00011 2.05378 R4 4.30701 0.00000 0.00000 -0.08197 -0.08226 4.22475 R5 2.05480 0.00001 0.00000 0.00086 0.00086 2.05565 R6 2.86214 -0.00015 0.00000 0.00155 0.00158 2.86373 R7 2.63055 -0.00018 0.00000 -0.00595 -0.00602 2.62453 R8 4.27117 0.00026 0.00000 0.05240 0.05242 4.32359 R9 2.05527 -0.00002 0.00000 -0.00049 -0.00049 2.05477 R10 2.86418 -0.00020 0.00000 -0.00336 -0.00270 2.86149 R11 2.05357 -0.00004 0.00000 -0.00028 -0.00028 2.05329 R12 2.04407 0.00002 0.00000 0.00029 0.00029 2.04436 R13 2.63476 -0.00028 0.00000 -0.00275 -0.00397 2.63078 R14 2.79717 -0.00017 0.00000 -0.00498 -0.00517 2.79200 R15 2.04415 0.00001 0.00000 -0.00043 -0.00043 2.04372 R16 2.79490 -0.00020 0.00000 0.00227 0.00201 2.79690 R17 2.06971 0.00002 0.00000 -0.00037 -0.00037 2.06934 R18 2.07468 -0.00002 0.00000 0.00109 0.00109 2.07578 R19 2.94221 0.00020 0.00000 0.00769 0.00859 2.95080 R20 2.06910 0.00010 0.00000 0.00143 0.00143 2.07053 R21 2.07531 0.00002 0.00000 -0.00089 -0.00089 2.07442 R22 2.65372 -0.00147 0.00000 -0.04078 -0.04017 2.61355 R23 2.27054 -0.00014 0.00000 0.00256 0.00256 2.27310 R24 2.64270 -0.00003 0.00000 0.01139 0.01204 2.65475 R25 2.27127 -0.00001 0.00000 -0.00136 -0.00136 2.26991 A1 2.06658 0.00012 0.00000 0.00708 0.00577 2.07235 A2 2.09836 -0.00008 0.00000 -0.01057 -0.01003 2.08833 A3 2.09050 -0.00004 0.00000 0.00085 0.00158 2.09208 A4 1.72234 0.00033 0.00000 0.01406 0.01564 1.73797 A5 2.07756 0.00008 0.00000 -0.00888 -0.00912 2.06844 A6 2.07967 0.00004 0.00000 0.03287 0.03129 2.11096 A7 1.72046 -0.00006 0.00000 -0.00050 -0.00042 1.72004 A8 1.65645 -0.00028 0.00000 -0.03819 -0.04017 1.61628 A9 2.04040 -0.00012 0.00000 -0.01341 -0.01177 2.02862 A10 1.72421 0.00025 0.00000 -0.00358 -0.00252 1.72169 A11 2.07456 -0.00002 0.00000 0.00477 0.00467 2.07922 A12 2.09424 0.00004 0.00000 -0.01070 -0.01238 2.08185 A13 1.72317 0.00007 0.00000 0.00004 0.00019 1.72335 A14 1.64324 -0.00032 0.00000 0.00736 0.00609 1.64933 A15 2.03254 -0.00002 0.00000 0.00428 0.00607 2.03861 A16 2.06978 -0.00005 0.00000 -0.00612 -0.00715 2.06264 A17 2.09070 -0.00004 0.00000 0.00113 0.00167 2.09237 A18 2.09353 0.00007 0.00000 0.00708 0.00760 2.10113 A19 1.56390 -0.00013 0.00000 0.01219 0.01256 1.57645 A20 1.86614 0.00006 0.00000 0.00227 0.00086 1.86700 A21 1.71882 0.00022 0.00000 -0.02826 -0.02736 1.69146 A22 2.21021 0.00017 0.00000 0.00504 0.00425 2.21446 A23 2.09315 0.00004 0.00000 0.00584 0.00619 2.09935 A24 1.87691 -0.00027 0.00000 -0.00564 -0.00523 1.87168 A25 1.87306 -0.00009 0.00000 0.00071 -0.00078 1.87228 A26 1.57406 -0.00006 0.00000 -0.01464 -0.01415 1.55991 A27 1.68963 0.00011 0.00000 0.01446 0.01523 1.70486 A28 2.21214 0.00005 0.00000 -0.00687 -0.00775 2.20439 A29 1.87616 0.00006 0.00000 0.00180 0.00239 1.87855 A30 2.09617 -0.00009 0.00000 0.00647 0.00681 2.10298 A31 1.92578 -0.00001 0.00000 0.00717 0.00927 1.93505 A32 1.87328 0.00000 0.00000 -0.01865 -0.01722 1.85607 A33 1.96764 -0.00011 0.00000 0.00629 0.00044 1.96808 A34 1.84347 -0.00006 0.00000 0.00098 0.00014 1.84361 A35 1.93941 0.00015 0.00000 0.00618 0.00777 1.94718 A36 1.90881 0.00003 0.00000 -0.00339 -0.00170 1.90710 A37 1.96880 -0.00004 0.00000 -0.00444 -0.01088 1.95792 A38 1.93398 -0.00008 0.00000 -0.01658 -0.01476 1.91922 A39 1.86177 0.00002 0.00000 0.02063 0.02278 1.88456 A40 1.94046 0.00013 0.00000 0.00124 0.00293 1.94339 A41 1.90666 -0.00001 0.00000 0.00409 0.00595 1.91261 A42 1.84615 -0.00001 0.00000 -0.00367 -0.00455 1.84160 A43 1.87426 0.00012 0.00000 0.00226 0.00154 1.87580 A44 2.28489 0.00000 0.00000 -0.00697 -0.00663 2.27826 A45 2.12399 -0.00011 0.00000 0.00461 0.00494 2.12893 A46 1.87594 -0.00008 0.00000 -0.00459 -0.00520 1.87074 A47 2.28025 0.00005 0.00000 0.00914 0.00944 2.28969 A48 2.12696 0.00003 0.00000 -0.00453 -0.00423 2.12273 A49 1.90636 0.00018 0.00000 0.00658 0.00685 1.91321 D1 -1.13429 0.00010 0.00000 0.00346 0.00391 -1.13039 D2 -2.96530 -0.00006 0.00000 -0.00187 -0.00230 -2.96761 D3 0.62185 -0.00003 0.00000 -0.02446 -0.02586 0.59599 D4 1.75590 0.00012 0.00000 -0.00810 -0.00741 1.74849 D5 -0.07511 -0.00004 0.00000 -0.01343 -0.01362 -0.08873 D6 -2.77115 -0.00001 0.00000 -0.03602 -0.03718 -2.80832 D7 0.01790 0.00002 0.00000 -0.04503 -0.04531 -0.02742 D8 2.90232 -0.00005 0.00000 -0.03491 -0.03483 2.86748 D9 -2.87346 0.00001 0.00000 -0.03183 -0.03226 -2.90572 D10 0.01096 -0.00006 0.00000 -0.02170 -0.02178 -0.01081 D11 0.95518 -0.00012 0.00000 0.05129 0.05212 1.00730 D12 -3.07861 -0.00011 0.00000 0.03817 0.03801 -3.04059 D13 -0.97786 -0.00020 0.00000 0.04371 0.04392 -0.93395 D14 3.07231 0.00003 0.00000 0.04564 0.04670 3.11901 D15 -0.96148 0.00004 0.00000 0.03252 0.03259 -0.92888 D16 1.13927 -0.00005 0.00000 0.03806 0.03850 1.17776 D17 -1.14820 -0.00016 0.00000 0.02350 0.02638 -1.12182 D18 1.10119 -0.00016 0.00000 0.01037 0.01228 1.11347 D19 -3.08125 -0.00025 0.00000 0.01592 0.01818 -3.06307 D20 -0.63781 0.00008 0.00000 0.15720 0.15726 -0.48055 D21 -2.82619 0.00001 0.00000 0.17198 0.17278 -2.65341 D22 1.45558 0.00005 0.00000 0.17321 0.17317 1.62875 D23 1.15624 0.00030 0.00000 0.15804 0.15738 1.31362 D24 -1.03214 0.00023 0.00000 0.17282 0.17290 -0.85924 D25 -3.03356 0.00028 0.00000 0.17405 0.17329 -2.86027 D26 2.94003 0.00006 0.00000 0.13428 0.13387 3.07391 D27 0.75165 -0.00001 0.00000 0.14905 0.14939 0.90105 D28 -1.24976 0.00003 0.00000 0.15028 0.14978 -1.09998 D29 1.13436 -0.00028 0.00000 -0.00407 -0.00432 1.13003 D30 -1.74964 -0.00020 0.00000 -0.01331 -0.01395 -1.76359 D31 2.96880 -0.00006 0.00000 -0.00474 -0.00421 2.96458 D32 0.08480 0.00003 0.00000 -0.01398 -0.01384 0.07096 D33 -0.61113 -0.00006 0.00000 -0.00781 -0.00680 -0.61793 D34 2.78806 0.00002 0.00000 -0.01705 -0.01643 2.77163 D35 3.02613 0.00008 0.00000 0.04667 0.04680 3.07293 D36 -1.01542 0.00023 0.00000 0.05727 0.05647 -0.95895 D37 0.92777 0.00004 0.00000 0.04093 0.04072 0.96849 D38 0.91090 0.00001 0.00000 0.04264 0.04255 0.95345 D39 -3.13064 0.00016 0.00000 0.05324 0.05221 -3.07843 D40 -1.18745 -0.00003 0.00000 0.03689 0.03647 -1.15098 D41 -1.14134 0.00009 0.00000 0.03669 0.03499 -1.10635 D42 1.10030 0.00024 0.00000 0.04729 0.04466 1.14496 D43 3.04349 0.00005 0.00000 0.03095 0.02891 3.07240 D44 2.70980 0.00015 0.00000 0.15681 0.15655 2.86635 D45 -1.57295 0.00007 0.00000 0.15138 0.15190 -1.42105 D46 0.53005 0.00005 0.00000 0.13849 0.13869 0.66874 D47 0.91843 0.00005 0.00000 0.15872 0.15837 1.07680 D48 2.91887 -0.00003 0.00000 0.15328 0.15372 3.07259 D49 -1.26131 -0.00006 0.00000 0.14040 0.14050 -1.12081 D50 -0.85994 0.00015 0.00000 0.15405 0.15382 -0.70612 D51 1.14050 0.00007 0.00000 0.14861 0.14917 1.28967 D52 -3.03969 0.00004 0.00000 0.13573 0.13595 -2.90373 D53 0.03418 -0.00003 0.00000 -0.06321 -0.06306 -0.02888 D54 -1.77597 0.00009 0.00000 -0.04066 -0.03968 -1.81566 D55 1.83550 0.00008 0.00000 -0.04603 -0.04533 1.79017 D56 1.82398 -0.00008 0.00000 -0.04265 -0.04345 1.78053 D57 0.01383 0.00005 0.00000 -0.02009 -0.02007 -0.00624 D58 -2.65788 0.00004 0.00000 -0.02546 -0.02572 -2.68360 D59 -1.79739 -0.00020 0.00000 -0.03017 -0.03074 -1.82813 D60 2.67564 -0.00007 0.00000 -0.00762 -0.00736 2.66828 D61 0.00393 -0.00008 0.00000 -0.01299 -0.01301 -0.00908 D62 -1.83963 -0.00008 0.00000 0.01858 0.01919 -1.82045 D63 1.29288 -0.00005 0.00000 0.02003 0.02061 1.31349 D64 2.79488 -0.00006 0.00000 0.01982 0.01958 2.81446 D65 -0.35579 -0.00004 0.00000 0.02127 0.02099 -0.33479 D66 0.09490 0.00000 0.00000 0.00831 0.00821 0.10311 D67 -3.05577 0.00002 0.00000 0.00976 0.00963 -3.04614 D68 1.82950 0.00004 0.00000 0.01785 0.01697 1.84647 D69 -1.30106 -0.00008 0.00000 0.02812 0.02729 -1.27377 D70 -0.10098 0.00008 0.00000 0.01112 0.01131 -0.08967 D71 3.05166 -0.00005 0.00000 0.02139 0.02162 3.07328 D72 -2.80982 0.00003 0.00000 0.01034 0.01062 -2.79920 D73 0.34282 -0.00010 0.00000 0.02061 0.02094 0.36375 D74 0.07219 -0.00008 0.00000 -0.19760 -0.19696 -0.12478 D75 2.25705 -0.00012 0.00000 -0.22210 -0.22242 2.03463 D76 -1.99516 -0.00007 0.00000 -0.22338 -0.22264 -2.21781 D77 -2.10010 -0.00010 0.00000 -0.21660 -0.21574 -2.31584 D78 0.08476 -0.00014 0.00000 -0.24111 -0.24119 -0.15643 D79 2.11573 -0.00008 0.00000 -0.24238 -0.24142 1.87432 D80 2.15470 -0.00013 0.00000 -0.21935 -0.21941 1.93529 D81 -1.94362 -0.00017 0.00000 -0.24385 -0.24487 -2.18849 D82 0.08735 -0.00011 0.00000 -0.24513 -0.24509 -0.15774 D83 0.16292 -0.00007 0.00000 -0.00549 -0.00568 0.15723 D84 -2.98848 0.00004 0.00000 -0.01470 -0.01501 -3.00349 D85 -0.16053 0.00002 0.00000 -0.00247 -0.00232 -0.16285 D86 2.98917 0.00000 0.00000 -0.00385 -0.00366 2.98551 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.442567 0.001800 NO RMS Displacement 0.083778 0.001200 NO Predicted change in Energy=-5.783850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523810 -0.584308 -0.649912 2 6 0 -1.556240 -1.316052 0.025621 3 6 0 -1.452868 1.404541 0.142979 4 6 0 -2.463384 0.815091 -0.605539 5 1 0 -3.151268 -1.075787 -1.388766 6 1 0 -3.036075 1.404509 -1.316321 7 6 0 0.344208 0.676259 -1.071439 8 1 0 1.010379 1.250649 -0.441639 9 6 0 0.251094 -0.710933 -1.142915 10 1 0 0.839235 -1.422049 -0.578980 11 1 0 -1.286898 2.475733 0.057494 12 1 0 -1.505576 -2.389592 -0.142489 13 6 0 -1.002538 0.744295 1.429129 14 1 0 -0.039464 1.148161 1.758540 15 1 0 -1.727136 1.041489 2.199344 16 6 0 -0.967390 -0.813555 1.328404 17 1 0 0.051075 -1.198335 1.451616 18 1 0 -1.547424 -1.248746 2.152534 19 6 0 -0.258325 -1.057333 -2.488676 20 6 0 -0.094090 1.212361 -2.376577 21 8 0 -0.563616 0.126831 -3.134680 22 8 0 -0.101831 2.332913 -2.809184 23 8 0 -0.433089 -2.128895 -3.006472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.393975 2.725084 0.000000 4 C 1.401406 2.400634 1.388839 0.000000 5 H 1.086812 2.145305 3.373846 2.159178 0.000000 6 H 2.159146 3.375229 2.153161 1.086554 2.484026 7 C 3.161051 2.963874 2.287944 2.849370 3.922845 8 H 3.987598 3.659757 2.536345 3.504797 4.860932 9 C 2.821202 2.235644 3.005369 3.160050 3.430689 10 H 3.466542 2.472869 3.710064 3.989085 4.086535 11 H 3.375533 3.801472 1.087339 2.140435 4.263899 12 H 2.133854 1.087804 3.805223 3.376657 2.446957 13 C 2.898597 2.553713 1.514233 2.505785 3.983751 14 H 3.869634 3.372827 2.161822 3.402233 4.953262 15 H 3.375821 3.211274 2.106102 2.908726 4.402902 16 C 2.527594 1.515418 2.561419 2.937792 3.495870 17 H 3.379864 2.151925 3.278618 3.822077 4.282265 18 H 3.041136 2.127996 3.329742 3.564460 3.891406 19 C 2.955880 2.841339 3.796494 3.451733 3.095038 20 C 3.480364 3.781707 2.869037 2.984619 3.944328 21 O 3.243787 3.613131 3.628549 3.237187 3.345213 22 O 4.363326 4.844210 3.376750 3.568861 4.789142 23 O 3.508595 3.334031 4.841917 4.307393 3.333842 6 7 8 9 10 6 H 0.000000 7 C 3.466502 0.000000 8 H 4.142769 1.081830 0.000000 9 C 3.912882 1.392150 2.217229 0.000000 10 H 4.852951 2.211439 2.681691 1.081489 0.000000 11 H 2.468706 2.678265 2.650933 3.736474 4.485336 12 H 4.256233 3.699202 4.435186 2.627668 2.573869 13 C 3.479749 2.840985 2.794280 3.210092 3.481045 14 H 4.301181 2.894594 2.439971 3.458193 3.583586 15 H 3.768953 3.888687 3.809531 4.260877 4.513797 16 C 4.024157 3.114334 3.362373 2.757290 2.696715 17 H 4.895587 3.156872 3.240710 2.647482 2.189650 18 H 4.613979 4.204511 4.418038 3.792610 3.631438 19 C 3.892426 2.318824 3.335678 1.480058 2.232620 20 C 3.133104 1.477463 2.228296 2.310873 3.323036 21 O 3.324447 2.320125 3.315554 2.309270 3.301306 22 O 3.420579 2.441968 2.830826 3.487980 4.467566 23 O 4.702881 3.495344 4.481438 2.439583 2.830399 11 12 13 14 15 11 H 0.000000 12 H 4.874341 0.000000 13 C 2.227132 3.541791 0.000000 14 H 2.492407 4.275405 1.095048 0.000000 15 H 2.615031 4.159999 1.098453 1.747548 0.000000 16 C 3.540721 2.221950 1.561499 2.212327 2.185621 17 H 4.151207 2.526544 2.210072 2.368216 2.956002 18 H 4.281215 2.563281 2.189162 2.859080 2.297752 19 C 4.474762 2.972397 4.375947 4.790714 5.342283 20 C 2.990585 4.467383 3.940528 4.135976 4.861593 21 O 4.028704 4.021552 4.626258 5.026077 5.535539 22 O 3.105257 5.602126 4.615005 4.719282 5.421692 23 O 5.596380 3.069297 5.315453 5.796496 6.231084 16 17 18 19 20 16 C 0.000000 17 H 1.095676 0.000000 18 H 1.097735 1.746145 0.000000 19 C 3.890025 3.954934 4.820709 0.000000 20 C 4.312061 4.526322 5.355564 2.278388 0.000000 21 O 4.578916 4.813317 5.551101 1.383029 1.404831 22 O 5.269637 5.536019 6.287818 3.408956 1.201184 23 O 4.561441 4.579836 5.350864 1.202872 3.416970 21 22 23 21 O 0.000000 22 O 2.277277 0.000000 23 O 2.263134 4.478435 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 -0.916490 0.725872 1.448657 2 6 0 -1.286293 1.367499 0.274116 3 6 0 -1.316973 -1.356666 0.337909 4 6 0 -0.914845 -0.675197 1.479298 5 1 0 -0.407562 1.284899 2.229453 6 1 0 -0.396315 -1.198629 2.277888 7 6 0 0.364255 -0.697041 -1.066746 8 1 0 -0.027517 -1.336928 -1.846114 9 6 0 0.378957 0.694999 -1.057344 10 1 0 0.002917 1.344571 -1.835977 11 1 0 -1.166024 -2.432061 0.282718 12 1 0 -1.130682 2.441414 0.197909 13 6 0 -2.422395 -0.777415 -0.519652 14 1 0 -2.442141 -1.254344 -1.505187 15 1 0 -3.367958 -1.057933 -0.036103 16 6 0 -2.344708 0.777796 -0.636104 17 1 0 -2.165794 1.091880 -1.670438 18 1 0 -3.312219 1.216302 -0.359235 19 6 0 1.504966 1.125677 -0.198746 20 6 0 1.489082 -1.152516 -0.224009 21 8 0 2.052438 -0.010389 0.369056 22 8 0 1.920430 -2.252452 -0.007394 23 8 0 1.927126 2.225689 0.043440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250330 0.8570439 0.6535050 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 815.6052312987 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= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007915 -0.000502 0.006579 Ang= 1.18 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) = -612.682698107 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -0.002812964 -0.000078405 -0.000642671 2 6 0.003041201 -0.003455055 0.001697424 3 6 0.001021479 0.001193855 0.000234322 4 6 -0.000053120 0.000439261 -0.000418278 5 1 -0.000303208 0.000198511 0.000284322 6 1 0.000016339 0.000095998 0.000034449 7 6 0.000543274 0.001216958 -0.000954555 8 1 -0.000247634 -0.000013687 -0.000004229 9 6 0.000420320 -0.001573233 0.000495655 10 1 0.000184105 -0.000366735 -0.001135119 11 1 -0.000128182 0.000109646 0.000070778 12 1 0.000148770 -0.000001022 -0.000000415 13 6 -0.000504553 -0.001609848 0.000620427 14 1 0.000364506 -0.000720987 -0.000519133 15 1 0.000139855 -0.000331007 0.000343173 16 6 -0.000926748 0.002579280 0.001040246 17 1 -0.000589340 0.000411447 0.001086765 18 1 -0.000710536 0.000638469 -0.000184465 19 6 0.001515576 -0.005207140 0.002237048 20 6 0.000080382 0.000540242 0.000151343 21 8 -0.001708063 0.006907912 -0.004344483 22 8 -0.000045480 -0.000192861 -0.000018635 23 8 0.000554021 -0.000781598 -0.000073970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907912 RMS 0.001539455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007526998 RMS 0.000863155 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 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02726 0.00119 0.00254 0.00731 0.01120 Eigenvalues --- 0.01328 0.01405 0.01614 0.01754 0.01819 Eigenvalues --- 0.02032 0.02297 0.02748 0.02975 0.03205 Eigenvalues --- 0.03335 0.04033 0.04047 0.04382 0.04549 Eigenvalues --- 0.04690 0.04818 0.04941 0.05141 0.06527 Eigenvalues --- 0.07108 0.07366 0.07511 0.08486 0.09130 Eigenvalues --- 0.10346 0.11505 0.11743 0.12022 0.12290 Eigenvalues --- 0.13589 0.14710 0.17377 0.18898 0.23097 Eigenvalues --- 0.23801 0.25137 0.25249 0.26437 0.27675 Eigenvalues --- 0.29092 0.32348 0.32624 0.33073 0.33586 Eigenvalues --- 0.34127 0.34376 0.35869 0.35907 0.36029 Eigenvalues --- 0.36110 0.37634 0.37823 0.40643 0.41673 Eigenvalues --- 0.43190 0.89171 0.91539 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.56624 0.54421 0.17586 -0.14548 -0.14217 D73 D20 D33 D46 D22 1 -0.13814 0.13306 0.12883 -0.12631 0.12110 RFO step: Lambda0=1.417420416D-05 Lambda=-1.19856799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03254982 RMS(Int)= 0.00074083 Iteration 2 RMS(Cart)= 0.00089652 RMS(Int)= 0.00016921 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00016921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00278 0.00000 0.00682 0.00670 2.63062 R2 2.64827 0.00095 0.00000 0.00262 0.00247 2.65074 R3 2.05378 -0.00010 0.00000 0.00009 0.00009 2.05386 R4 4.22475 0.00246 0.00000 0.05138 0.05129 4.27604 R5 2.05565 0.00001 0.00000 -0.00051 -0.00051 2.05514 R6 2.86373 0.00118 0.00000 0.00100 0.00089 2.86462 R7 2.62453 0.00054 0.00000 0.00586 0.00584 2.63036 R8 4.32359 0.00078 0.00000 -0.03750 -0.03744 4.28615 R9 2.05477 0.00009 0.00000 0.00011 0.00011 2.05488 R10 2.86149 0.00089 0.00000 0.00113 0.00139 2.86288 R11 2.05329 0.00003 0.00000 0.00011 0.00011 2.05340 R12 2.04436 -0.00016 0.00000 -0.00007 -0.00007 2.04429 R13 2.63078 0.00216 0.00000 0.00459 0.00443 2.63521 R14 2.79200 0.00092 0.00000 0.00354 0.00353 2.79553 R15 2.04372 -0.00024 0.00000 -0.00019 -0.00019 2.04353 R16 2.79690 0.00094 0.00000 -0.00129 -0.00135 2.79555 R17 2.06934 -0.00011 0.00000 0.00001 0.00001 2.06935 R18 2.07578 0.00006 0.00000 -0.00057 -0.00057 2.07521 R19 2.95080 -0.00198 0.00000 -0.00837 -0.00817 2.94264 R20 2.07053 -0.00058 0.00000 -0.00117 -0.00117 2.06936 R21 2.07442 -0.00001 0.00000 0.00030 0.00030 2.07472 R22 2.61355 0.00753 0.00000 0.03598 0.03606 2.64961 R23 2.27310 0.00065 0.00000 -0.00261 -0.00261 2.27049 R24 2.65475 0.00013 0.00000 -0.00905 -0.00895 2.64580 R25 2.26991 -0.00018 0.00000 0.00116 0.00116 2.27107 A1 2.07235 -0.00029 0.00000 -0.00140 -0.00162 2.07073 A2 2.08833 0.00038 0.00000 0.00424 0.00433 2.09266 A3 2.09208 -0.00010 0.00000 -0.00180 -0.00167 2.09041 A4 1.73797 -0.00067 0.00000 -0.01765 -0.01721 1.72077 A5 2.06844 0.00023 0.00000 0.00558 0.00547 2.07391 A6 2.11096 -0.00125 0.00000 -0.01917 -0.01928 2.09167 A7 1.72004 0.00000 0.00000 0.00284 0.00278 1.72282 A8 1.61628 0.00136 0.00000 0.03001 0.02947 1.64574 A9 2.02862 0.00075 0.00000 0.00760 0.00774 2.03636 A10 1.72169 -0.00026 0.00000 0.00183 0.00200 1.72370 A11 2.07922 0.00025 0.00000 -0.00080 -0.00084 2.07838 A12 2.08185 -0.00068 0.00000 -0.00338 -0.00365 2.07821 A13 1.72335 -0.00034 0.00000 -0.00467 -0.00469 1.71867 A14 1.64933 0.00110 0.00000 0.01418 0.01410 1.66343 A15 2.03861 0.00022 0.00000 -0.00066 -0.00045 2.03816 A16 2.06264 0.00017 0.00000 0.00337 0.00324 2.06588 A17 2.09237 0.00005 0.00000 -0.00178 -0.00172 2.09066 A18 2.10113 -0.00016 0.00000 -0.00314 -0.00307 2.09806 A19 1.57645 -0.00026 0.00000 -0.00128 -0.00128 1.57517 A20 1.86700 0.00024 0.00000 0.00417 0.00402 1.87103 A21 1.69146 -0.00002 0.00000 0.00536 0.00552 1.69698 A22 2.21446 -0.00046 0.00000 -0.00398 -0.00408 2.21038 A23 2.09935 -0.00044 0.00000 -0.00418 -0.00413 2.09521 A24 1.87168 0.00090 0.00000 0.00439 0.00441 1.87609 A25 1.87228 -0.00045 0.00000 -0.00266 -0.00284 1.86944 A26 1.55991 0.00003 0.00000 0.00441 0.00454 1.56445 A27 1.70486 0.00114 0.00000 0.00312 0.00316 1.70802 A28 2.20439 0.00005 0.00000 0.00665 0.00647 2.21086 A29 1.87855 -0.00021 0.00000 -0.00173 -0.00159 1.87696 A30 2.10298 -0.00013 0.00000 -0.00765 -0.00761 2.09537 A31 1.93505 0.00017 0.00000 -0.00158 -0.00132 1.93373 A32 1.85607 -0.00019 0.00000 0.00451 0.00461 1.86067 A33 1.96808 0.00077 0.00000 0.00216 0.00158 1.96966 A34 1.84361 0.00032 0.00000 0.00268 0.00259 1.84620 A35 1.94718 -0.00088 0.00000 -0.00594 -0.00582 1.94136 A36 1.90710 -0.00020 0.00000 -0.00127 -0.00107 1.90604 A37 1.95792 0.00055 0.00000 0.00977 0.00879 1.96671 A38 1.91922 0.00039 0.00000 0.00708 0.00732 1.92654 A39 1.88456 -0.00011 0.00000 -0.01103 -0.01065 1.87391 A40 1.94339 -0.00087 0.00000 -0.00518 -0.00495 1.93843 A41 1.91261 -0.00010 0.00000 -0.00323 -0.00292 1.90969 A42 1.84160 0.00013 0.00000 0.00175 0.00161 1.84322 A43 1.87580 -0.00044 0.00000 -0.00135 -0.00148 1.87432 A44 2.27826 -0.00033 0.00000 0.00497 0.00503 2.28329 A45 2.12893 0.00077 0.00000 -0.00353 -0.00347 2.12546 A46 1.87074 0.00087 0.00000 0.00477 0.00471 1.87545 A47 2.28969 -0.00033 0.00000 -0.00717 -0.00714 2.28255 A48 2.12273 -0.00054 0.00000 0.00239 0.00242 2.12515 A49 1.91321 -0.00112 0.00000 -0.00628 -0.00623 1.90698 D1 -1.13039 -0.00022 0.00000 -0.00298 -0.00293 -1.13331 D2 -2.96761 0.00011 0.00000 0.00262 0.00256 -2.96504 D3 0.59599 0.00066 0.00000 0.01664 0.01638 0.61237 D4 1.74849 -0.00026 0.00000 0.00115 0.00123 1.74972 D5 -0.08873 0.00007 0.00000 0.00675 0.00673 -0.08201 D6 -2.80832 0.00062 0.00000 0.02077 0.02054 -2.78778 D7 -0.02742 -0.00018 0.00000 0.01889 0.01878 -0.00864 D8 2.86748 0.00002 0.00000 0.01151 0.01150 2.87898 D9 -2.90572 -0.00022 0.00000 0.01382 0.01370 -2.89202 D10 -0.01081 -0.00001 0.00000 0.00645 0.00642 -0.00440 D11 1.00730 0.00023 0.00000 -0.00568 -0.00553 1.00177 D12 -3.04059 0.00019 0.00000 0.00254 0.00250 -3.03809 D13 -0.93395 0.00014 0.00000 -0.00432 -0.00427 -0.93822 D14 3.11901 0.00029 0.00000 -0.00389 -0.00372 3.11529 D15 -0.92888 0.00025 0.00000 0.00434 0.00431 -0.92457 D16 1.17776 0.00020 0.00000 -0.00252 -0.00246 1.17530 D17 -1.12182 0.00131 0.00000 0.00998 0.01056 -1.11127 D18 1.11347 0.00127 0.00000 0.01821 0.01859 1.13206 D19 -3.06307 0.00122 0.00000 0.01135 0.01181 -3.05126 D20 -0.48055 -0.00080 0.00000 -0.06254 -0.06244 -0.54299 D21 -2.65341 -0.00036 0.00000 -0.06813 -0.06794 -2.72135 D22 1.62875 -0.00065 0.00000 -0.06786 -0.06780 1.56095 D23 1.31362 -0.00096 0.00000 -0.06812 -0.06828 1.24534 D24 -0.85924 -0.00052 0.00000 -0.07371 -0.07378 -0.93302 D25 -2.86027 -0.00081 0.00000 -0.07344 -0.07363 -2.93390 D26 3.07391 -0.00016 0.00000 -0.04854 -0.04857 3.02533 D27 0.90105 0.00028 0.00000 -0.05413 -0.05408 0.84697 D28 -1.09998 -0.00001 0.00000 -0.05387 -0.05393 -1.15391 D29 1.13003 0.00071 0.00000 0.00566 0.00569 1.13572 D30 -1.76359 0.00048 0.00000 0.01286 0.01280 -1.75079 D31 2.96458 0.00023 0.00000 0.00101 0.00111 2.96570 D32 0.07096 -0.00001 0.00000 0.00821 0.00822 0.07919 D33 -0.61793 -0.00026 0.00000 -0.01122 -0.01111 -0.62905 D34 2.77163 -0.00049 0.00000 -0.00402 -0.00400 2.76763 D35 3.07293 0.00012 0.00000 -0.00650 -0.00650 3.06642 D36 -0.95895 -0.00041 0.00000 -0.01024 -0.01038 -0.96933 D37 0.96849 0.00061 0.00000 -0.00252 -0.00257 0.96592 D38 0.95345 0.00003 0.00000 -0.00489 -0.00489 0.94856 D39 -3.07843 -0.00050 0.00000 -0.00863 -0.00877 -3.08720 D40 -1.15098 0.00051 0.00000 -0.00091 -0.00096 -1.15194 D41 -1.10635 -0.00037 0.00000 -0.00648 -0.00666 -1.11300 D42 1.14496 -0.00091 0.00000 -0.01021 -0.01054 1.13443 D43 3.07240 0.00011 0.00000 -0.00250 -0.00273 3.06968 D44 2.86635 0.00004 0.00000 -0.04384 -0.04380 2.82255 D45 -1.42105 0.00040 0.00000 -0.03897 -0.03885 -1.45990 D46 0.66874 0.00047 0.00000 -0.03635 -0.03624 0.63250 D47 1.07680 -0.00017 0.00000 -0.05367 -0.05370 1.02310 D48 3.07259 0.00018 0.00000 -0.04880 -0.04875 3.02384 D49 -1.12081 0.00026 0.00000 -0.04618 -0.04613 -1.16694 D50 -0.70612 -0.00042 0.00000 -0.05580 -0.05583 -0.76195 D51 1.28967 -0.00006 0.00000 -0.05094 -0.05088 1.23879 D52 -2.90373 0.00001 0.00000 -0.04831 -0.04826 -2.95200 D53 -0.02888 -0.00021 0.00000 0.00935 0.00949 -0.01939 D54 -1.81566 0.00009 0.00000 0.00247 0.00266 -1.81299 D55 1.79017 0.00081 0.00000 0.01108 0.01125 1.80142 D56 1.78053 -0.00059 0.00000 0.00918 0.00913 1.78966 D57 -0.00624 -0.00028 0.00000 0.00231 0.00230 -0.00394 D58 -2.68360 0.00043 0.00000 0.01091 0.01089 -2.67271 D59 -1.82813 -0.00063 0.00000 0.00005 0.00001 -1.82812 D60 2.66828 -0.00033 0.00000 -0.00683 -0.00681 2.66147 D61 -0.00908 0.00038 0.00000 0.00178 0.00178 -0.00730 D62 -1.82045 -0.00059 0.00000 -0.00718 -0.00713 -1.82758 D63 1.31349 -0.00030 0.00000 -0.00932 -0.00928 1.30421 D64 2.81446 -0.00021 0.00000 -0.00817 -0.00821 2.80625 D65 -0.33479 0.00008 0.00000 -0.01032 -0.01035 -0.34514 D66 0.10311 -0.00012 0.00000 0.00039 0.00039 0.10350 D67 -3.04614 0.00017 0.00000 -0.00176 -0.00175 -3.04789 D68 1.84647 -0.00030 0.00000 -0.00366 -0.00378 1.84269 D69 -1.27377 -0.00051 0.00000 -0.00838 -0.00849 -1.28226 D70 -0.08967 -0.00021 0.00000 -0.00154 -0.00152 -0.09118 D71 3.07328 -0.00041 0.00000 -0.00626 -0.00623 3.06705 D72 -2.79920 0.00039 0.00000 0.00205 0.00207 -2.79713 D73 0.36375 0.00019 0.00000 -0.00266 -0.00264 0.36111 D74 -0.12478 0.00030 0.00000 0.06645 0.06661 -0.05816 D75 2.03463 0.00056 0.00000 0.07908 0.07905 2.11368 D76 -2.21781 0.00015 0.00000 0.07620 0.07634 -2.14146 D77 -2.31584 0.00016 0.00000 0.07160 0.07176 -2.24408 D78 -0.15643 0.00043 0.00000 0.08424 0.08420 -0.07223 D79 1.87432 0.00001 0.00000 0.08135 0.08149 1.95581 D80 1.93529 0.00041 0.00000 0.07258 0.07264 2.00793 D81 -2.18849 0.00067 0.00000 0.08522 0.08508 -2.10341 D82 -0.15774 0.00026 0.00000 0.08233 0.08237 -0.07537 D83 0.15723 0.00002 0.00000 0.00133 0.00130 0.15854 D84 -3.00349 0.00019 0.00000 0.00568 0.00562 -2.99787 D85 -0.16285 0.00018 0.00000 -0.00024 -0.00023 -0.16308 D86 2.98551 -0.00007 0.00000 0.00171 0.00173 2.98724 Item Value Threshold Converged? Maximum Force 0.007527 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.192295 0.001800 NO RMS Displacement 0.032465 0.001200 NO Predicted change in Energy=-6.659505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515958 -0.597637 -0.647215 2 6 0 -1.551406 -1.331976 0.037062 3 6 0 -1.434824 1.394912 0.140961 4 6 0 -2.454211 0.802892 -0.599193 5 1 0 -3.142107 -1.085080 -1.389910 6 1 0 -3.029431 1.393158 -1.307312 7 6 0 0.337406 0.690591 -1.086866 8 1 0 1.005200 1.271705 -0.465068 9 6 0 0.264225 -0.700238 -1.156498 10 1 0 0.866098 -1.407219 -0.602127 11 1 0 -1.273323 2.466819 0.055139 12 1 0 -1.493088 -2.405026 -0.129952 13 6 0 -0.983073 0.737564 1.428963 14 1 0 0.003835 1.105913 1.728084 15 1 0 -1.676561 1.071930 2.212044 16 6 0 -1.005753 -0.817666 1.354511 17 1 0 -0.011485 -1.235334 1.544610 18 1 0 -1.649182 -1.211901 2.151977 19 6 0 -0.244044 -1.053272 -2.500181 20 6 0 -0.114582 1.225428 -2.389969 21 8 0 -0.573633 0.143882 -3.151417 22 8 0 -0.137282 2.350693 -2.811369 23 8 0 -0.401853 -2.122889 -3.024203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392067 0.000000 3 C 2.400067 2.731356 0.000000 4 C 1.402712 2.403651 1.391929 0.000000 5 H 1.086857 2.151171 3.377682 2.159368 0.000000 6 H 2.159316 3.379091 2.154128 1.086611 2.482172 7 C 3.161410 2.986905 2.268133 2.836118 3.918144 8 H 3.990761 3.683412 2.517175 3.493609 4.859004 9 C 2.828305 2.262784 2.993296 3.155928 3.435939 10 H 3.477895 2.501709 3.701129 3.988615 4.097570 11 H 3.380583 3.809003 1.087398 2.142733 4.265737 12 H 2.140205 1.087534 3.810028 3.381521 2.459475 13 C 2.905686 2.558004 1.514970 2.506378 3.991178 14 H 3.859208 3.349871 2.161532 3.398534 4.941588 15 H 3.415758 3.244221 2.110009 2.929194 4.446863 16 C 2.517149 1.515891 2.559747 2.922533 3.488175 17 H 3.388678 2.157173 3.303683 3.836296 4.293574 18 H 2.994010 2.120576 3.299335 3.503769 3.845761 19 C 2.966931 2.867834 3.793046 3.456001 3.103625 20 C 3.482437 3.807263 2.859610 2.976454 3.937572 21 O 3.254767 3.646998 3.625807 3.238011 3.348181 22 O 4.362833 4.865733 3.363538 3.557748 4.780591 23 O 3.527875 3.364277 4.843575 4.318917 3.355138 6 7 8 9 10 6 H 0.000000 7 C 3.446417 0.000000 8 H 4.123393 1.081792 0.000000 9 C 3.905537 1.394492 2.217133 0.000000 10 H 4.849179 2.217045 2.686032 1.081388 0.000000 11 H 2.468388 2.655864 2.624991 3.723220 4.474069 12 H 4.262948 3.721456 4.457813 2.654853 2.604674 13 C 3.479164 2.841701 2.797480 3.210550 3.484947 14 H 4.300795 2.864909 2.416637 3.413326 3.534008 15 H 3.784086 3.883850 3.794560 4.272505 4.531098 16 C 4.008530 3.168475 3.423489 2.816345 2.771251 17 H 4.914309 3.279570 3.370120 2.767369 2.325549 18 H 4.545118 4.249248 4.479171 3.856025 3.734953 19 C 3.894398 2.318750 3.332839 1.479343 2.227174 20 C 3.113940 1.479332 2.227396 2.318002 3.330006 21 O 3.315472 2.321907 3.313784 2.322551 3.313248 22 O 3.397585 2.440324 2.823935 3.493993 4.473189 23 O 4.713222 3.495061 4.477973 2.440475 2.826011 11 12 13 14 15 11 H 0.000000 12 H 4.880311 0.000000 13 C 2.227546 3.544884 0.000000 14 H 2.506380 4.244970 1.095054 0.000000 15 H 2.600107 4.196168 1.098154 1.749030 0.000000 16 C 3.542288 2.227294 1.557176 2.204310 2.180806 17 H 4.185296 2.523387 2.202200 2.348476 2.922569 18 H 4.250998 2.579750 2.183315 2.878266 2.284785 19 C 4.469913 3.000889 4.380803 4.754130 5.364108 20 C 2.976959 4.493122 3.946711 4.121488 4.862289 21 O 4.020896 4.058519 4.636807 5.006845 5.553777 22 O 3.085603 5.625395 4.614972 4.709143 5.407337 23 O 5.595287 3.105975 5.324537 5.759686 6.264984 16 17 18 19 20 16 C 0.000000 17 H 1.095059 0.000000 18 H 1.097895 1.746853 0.000000 19 C 3.936288 4.055561 4.862320 0.000000 20 C 4.357700 4.641863 5.378182 2.285034 0.000000 21 O 4.627601 4.926553 5.578615 1.402111 1.400097 22 O 5.305403 5.643579 6.293864 3.419827 1.201797 23 O 4.608844 4.670567 5.401719 1.201492 3.419942 21 22 23 21 O 0.000000 22 O 2.275093 0.000000 23 O 2.276827 4.486450 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 -0.924207 0.721026 1.445584 2 6 0 -1.314456 1.367597 0.276182 3 6 0 -1.296178 -1.363414 0.315508 4 6 0 -0.909166 -0.681463 1.465565 5 1 0 -0.415232 1.277394 2.228308 6 1 0 -0.385339 -1.204381 2.261105 7 6 0 0.379026 -0.697708 -1.061066 8 1 0 0.000649 -1.343882 -1.841812 9 6 0 0.381529 0.696781 -1.063156 10 1 0 0.008826 1.342132 -1.846746 11 1 0 -1.133836 -2.437076 0.257819 12 1 0 -1.170399 2.442735 0.198352 13 6 0 -2.412216 -0.795088 -0.536900 14 1 0 -2.394573 -1.230737 -1.541410 15 1 0 -3.354874 -1.128912 -0.083138 16 6 0 -2.395171 0.760848 -0.596650 17 1 0 -2.295182 1.114023 -1.628359 18 1 0 -3.358922 1.150255 -0.243209 19 6 0 1.503260 1.141926 -0.207574 20 6 0 1.505683 -1.143103 -0.212133 21 8 0 2.063927 -0.002401 0.377305 22 8 0 1.935536 -2.243623 0.007862 23 8 0 1.924320 2.242778 0.025700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253813 0.8511055 0.6481201 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 813.9698949711 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= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000281 -0.000415 -0.004150 Ang= -0.48 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) = -612.683293518 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 -0.000672988 -0.000148343 0.000255579 2 6 0.000022480 0.000596549 0.000024345 3 6 -0.000404740 -0.000330638 -0.000266473 4 6 0.000265173 -0.000116772 -0.000077780 5 1 -0.000107195 0.000125726 0.000196141 6 1 -0.000029213 0.000005696 0.000014289 7 6 -0.000091122 0.000032289 0.000439201 8 1 -0.000007189 -0.000018662 0.000079974 9 6 -0.000185927 -0.000063896 0.000070097 10 1 0.000202458 -0.000114442 0.000008107 11 1 -0.000144678 0.000019502 0.000066401 12 1 0.000173083 0.000027718 0.000097470 13 6 0.000004936 0.000390337 -0.000090261 14 1 0.000179407 -0.000053740 -0.000337536 15 1 0.000272029 0.000147492 0.000187281 16 6 0.000354550 -0.000309295 -0.000514903 17 1 0.000008752 -0.000324540 0.000168402 18 1 -0.000211361 0.000073096 -0.000189315 19 6 -0.000487163 0.000999981 -0.000256494 20 6 0.000001966 0.000010392 -0.000104671 21 8 0.000534198 -0.000903846 0.000489118 22 8 0.000004275 0.000070766 0.000032129 23 8 0.000318270 -0.000115369 -0.000291101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999981 RMS 0.000289389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025891 RMS 0.000200154 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 3 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02751 -0.00003 0.00285 0.00679 0.01132 Eigenvalues --- 0.01314 0.01412 0.01606 0.01780 0.01821 Eigenvalues --- 0.01955 0.02266 0.02808 0.02974 0.03156 Eigenvalues --- 0.03329 0.04032 0.04053 0.04393 0.04556 Eigenvalues --- 0.04672 0.04811 0.04916 0.05160 0.06551 Eigenvalues --- 0.07153 0.07366 0.07635 0.08488 0.09161 Eigenvalues --- 0.10353 0.11510 0.11739 0.11930 0.12089 Eigenvalues --- 0.13472 0.14562 0.17419 0.18780 0.23145 Eigenvalues --- 0.23718 0.25178 0.25282 0.26425 0.27696 Eigenvalues --- 0.29102 0.32348 0.32625 0.33075 0.33599 Eigenvalues --- 0.34129 0.34376 0.35867 0.35908 0.36027 Eigenvalues --- 0.36088 0.37636 0.37823 0.40636 0.41677 Eigenvalues --- 0.43187 0.89173 0.91539 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D72 D3 1 0.57088 0.53333 0.17559 -0.14418 -0.14110 D20 D73 D22 D33 D21 1 0.13801 -0.13169 0.12777 0.12753 0.12074 RFO step: Lambda0=6.700599199D-06 Lambda=-6.30258223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07643926 RMS(Int)= 0.00814540 Iteration 2 RMS(Cart)= 0.00764199 RMS(Int)= 0.00102358 Iteration 3 RMS(Cart)= 0.00008405 RMS(Int)= 0.00102017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00025 0.00000 -0.00907 -0.00886 2.62177 R2 2.65074 -0.00005 0.00000 0.00412 0.00391 2.65465 R3 2.05386 -0.00013 0.00000 -0.00071 -0.00071 2.05315 R4 4.27604 0.00015 0.00000 0.03493 0.03530 4.31134 R5 2.05514 -0.00003 0.00000 -0.00019 -0.00019 2.05495 R6 2.86462 -0.00053 0.00000 -0.00768 -0.00675 2.85787 R7 2.63036 -0.00007 0.00000 -0.00834 -0.00876 2.62160 R8 4.28615 -0.00020 0.00000 0.02686 0.02633 4.31248 R9 2.05488 -0.00001 0.00000 0.00061 0.00061 2.05549 R10 2.86288 -0.00025 0.00000 0.00049 -0.00006 2.86282 R11 2.05340 0.00001 0.00000 0.00050 0.00050 2.05390 R12 2.04429 0.00004 0.00000 -0.00043 -0.00043 2.04386 R13 2.63521 0.00005 0.00000 -0.00624 -0.00715 2.62806 R14 2.79553 -0.00006 0.00000 -0.00030 -0.00059 2.79494 R15 2.04353 0.00020 0.00000 0.00248 0.00248 2.04601 R16 2.79555 0.00006 0.00000 0.00289 0.00279 2.79834 R17 2.06935 0.00005 0.00000 0.00049 0.00049 2.06984 R18 2.07521 0.00001 0.00000 -0.00039 -0.00039 2.07482 R19 2.94264 0.00016 0.00000 0.00521 0.00567 2.94831 R20 2.06936 0.00016 0.00000 0.00110 0.00110 2.07046 R21 2.07472 -0.00004 0.00000 0.00101 0.00101 2.07574 R22 2.64961 -0.00103 0.00000 -0.02402 -0.02343 2.62617 R23 2.27049 0.00019 0.00000 0.00273 0.00273 2.27322 R24 2.64580 -0.00011 0.00000 0.00121 0.00170 2.64750 R25 2.27107 0.00005 0.00000 -0.00043 -0.00043 2.27064 A1 2.07073 -0.00016 0.00000 -0.00902 -0.00991 2.06082 A2 2.09266 0.00019 0.00000 0.01049 0.01099 2.10365 A3 2.09041 -0.00004 0.00000 0.00190 0.00230 2.09271 A4 1.72077 0.00062 0.00000 0.01372 0.01467 1.73544 A5 2.07391 -0.00001 0.00000 0.00530 0.00530 2.07921 A6 2.09167 0.00014 0.00000 -0.00039 -0.00178 2.08989 A7 1.72282 0.00001 0.00000 -0.00334 -0.00335 1.71946 A8 1.64574 -0.00062 0.00000 -0.00746 -0.00835 1.63739 A9 2.03636 -0.00014 0.00000 -0.00645 -0.00513 2.03123 A10 1.72370 0.00058 0.00000 0.00370 0.00571 1.72940 A11 2.07838 -0.00005 0.00000 -0.00742 -0.00787 2.07051 A12 2.07821 0.00016 0.00000 0.04276 0.04043 2.11863 A13 1.71867 0.00002 0.00000 0.01178 0.01168 1.73035 A14 1.66343 -0.00068 0.00000 -0.07083 -0.07213 1.59130 A15 2.03816 -0.00009 0.00000 -0.01109 -0.00995 2.02821 A16 2.06588 0.00001 0.00000 0.01025 0.00873 2.07461 A17 2.09066 -0.00002 0.00000 0.00053 0.00143 2.09209 A18 2.09806 0.00003 0.00000 -0.00862 -0.00803 2.09003 A19 1.57517 -0.00019 0.00000 -0.01408 -0.01341 1.56176 A20 1.87103 0.00011 0.00000 -0.00933 -0.01064 1.86039 A21 1.69698 0.00020 0.00000 0.01854 0.01903 1.71601 A22 2.21038 0.00016 0.00000 0.00242 0.00162 2.21200 A23 2.09521 -0.00005 0.00000 0.00005 0.00034 2.09555 A24 1.87609 -0.00015 0.00000 0.00123 0.00176 1.87784 A25 1.86944 -0.00020 0.00000 0.00686 0.00594 1.87538 A26 1.56445 0.00001 0.00000 0.00617 0.00616 1.57062 A27 1.70802 0.00039 0.00000 -0.01296 -0.01196 1.69606 A28 2.21086 0.00010 0.00000 0.00192 0.00148 2.21234 A29 1.87696 -0.00011 0.00000 -0.00394 -0.00378 1.87318 A30 2.09537 -0.00007 0.00000 0.00127 0.00157 2.09694 A31 1.93373 -0.00007 0.00000 -0.01793 -0.01609 1.91765 A32 1.86067 0.00007 0.00000 0.02409 0.02618 1.88685 A33 1.96966 -0.00008 0.00000 -0.00251 -0.00895 1.96070 A34 1.84620 -0.00001 0.00000 -0.00525 -0.00609 1.84011 A35 1.94136 0.00011 0.00000 -0.00162 -0.00009 1.94127 A36 1.90604 -0.00001 0.00000 0.00460 0.00655 1.91258 A37 1.96671 0.00001 0.00000 0.00663 0.00162 1.96833 A38 1.92654 -0.00012 0.00000 0.00680 0.00853 1.93507 A39 1.87391 -0.00005 0.00000 -0.02150 -0.02033 1.85358 A40 1.93843 0.00023 0.00000 0.01084 0.01208 1.95051 A41 1.90969 -0.00009 0.00000 -0.00804 -0.00658 1.90311 A42 1.84322 0.00000 0.00000 0.00366 0.00299 1.84620 A43 1.87432 0.00013 0.00000 0.00400 0.00349 1.87781 A44 2.28329 0.00002 0.00000 -0.00262 -0.00248 2.28081 A45 2.12546 -0.00015 0.00000 -0.00106 -0.00091 2.12455 A46 1.87545 -0.00003 0.00000 -0.00312 -0.00382 1.87162 A47 2.28255 -0.00005 0.00000 0.00146 0.00182 2.28436 A48 2.12515 0.00008 0.00000 0.00166 0.00201 2.12717 A49 1.90698 0.00018 0.00000 0.00369 0.00392 1.91089 D1 -1.13331 0.00039 0.00000 -0.00032 -0.00025 -1.13356 D2 -2.96504 0.00000 0.00000 -0.00635 -0.00698 -2.97202 D3 0.61237 0.00007 0.00000 -0.00087 -0.00165 0.61073 D4 1.74972 0.00031 0.00000 0.01445 0.01506 1.76478 D5 -0.08201 -0.00008 0.00000 0.00842 0.00832 -0.07368 D6 -2.78778 -0.00001 0.00000 0.01390 0.01366 -2.77412 D7 -0.00864 -0.00014 0.00000 0.02379 0.02438 0.01574 D8 2.87898 -0.00007 0.00000 0.03197 0.03272 2.91170 D9 -2.89202 -0.00009 0.00000 0.00773 0.00784 -2.88417 D10 -0.00440 -0.00002 0.00000 0.01592 0.01618 0.01179 D11 1.00177 -0.00014 0.00000 -0.04678 -0.04646 0.95531 D12 -3.03809 -0.00007 0.00000 -0.04070 -0.04098 -3.07907 D13 -0.93822 -0.00011 0.00000 -0.03939 -0.03934 -0.97756 D14 3.11529 0.00002 0.00000 -0.03843 -0.03782 3.07747 D15 -0.92457 0.00009 0.00000 -0.03235 -0.03233 -0.95690 D16 1.17530 0.00004 0.00000 -0.03104 -0.03070 1.14460 D17 -1.11127 -0.00025 0.00000 -0.04718 -0.04534 -1.15660 D18 1.13206 -0.00019 0.00000 -0.04110 -0.03986 1.09221 D19 -3.05126 -0.00023 0.00000 -0.03980 -0.03822 -3.08948 D20 -0.54299 -0.00002 0.00000 -0.11639 -0.11681 -0.65980 D21 -2.72135 -0.00025 0.00000 -0.14078 -0.14072 -2.86207 D22 1.56095 -0.00016 0.00000 -0.13675 -0.13733 1.42362 D23 1.24534 0.00036 0.00000 -0.10491 -0.10505 1.14029 D24 -0.93302 0.00013 0.00000 -0.12931 -0.12896 -1.06198 D25 -2.93390 0.00022 0.00000 -0.12527 -0.12557 -3.05948 D26 3.02533 0.00002 0.00000 -0.11384 -0.11412 2.91121 D27 0.84697 -0.00020 0.00000 -0.13823 -0.13804 0.70893 D28 -1.15391 -0.00011 0.00000 -0.13420 -0.13465 -1.28856 D29 1.13572 -0.00025 0.00000 -0.00787 -0.00837 1.12735 D30 -1.75079 -0.00030 0.00000 -0.01748 -0.01811 -1.76890 D31 2.96570 0.00013 0.00000 0.00610 0.00650 2.97220 D32 0.07919 0.00007 0.00000 -0.00352 -0.00324 0.07595 D33 -0.62905 0.00016 0.00000 0.06174 0.06339 -0.56566 D34 2.76763 0.00010 0.00000 0.05212 0.05365 2.82127 D35 3.06642 0.00010 0.00000 -0.03352 -0.03350 3.03292 D36 -0.96933 0.00022 0.00000 -0.03893 -0.03950 -1.00883 D37 0.96592 0.00016 0.00000 -0.03293 -0.03321 0.93271 D38 0.94856 -0.00002 0.00000 -0.02994 -0.03007 0.91849 D39 -3.08720 0.00011 0.00000 -0.03535 -0.03607 -3.12326 D40 -1.15194 0.00005 0.00000 -0.02935 -0.02978 -1.18172 D41 -1.11300 0.00022 0.00000 -0.00524 -0.00686 -1.11986 D42 1.13443 0.00034 0.00000 -0.01065 -0.01285 1.12157 D43 3.06968 0.00028 0.00000 -0.00466 -0.00657 3.06311 D44 2.82255 -0.00004 0.00000 -0.19514 -0.19632 2.62623 D45 -1.45990 -0.00005 0.00000 -0.19698 -0.19737 -1.65727 D46 0.63250 -0.00007 0.00000 -0.17693 -0.17722 0.45528 D47 1.02310 -0.00036 0.00000 -0.16711 -0.16655 0.85655 D48 3.02384 -0.00037 0.00000 -0.16895 -0.16760 2.85624 D49 -1.16694 -0.00039 0.00000 -0.14890 -0.14745 -1.31439 D50 -0.76195 0.00000 0.00000 -0.14024 -0.14061 -0.90256 D51 1.23879 -0.00002 0.00000 -0.14209 -0.14166 1.09713 D52 -2.95200 -0.00003 0.00000 -0.12204 -0.12152 -3.07351 D53 -0.01939 -0.00007 0.00000 0.05319 0.05265 0.03326 D54 -1.81299 0.00004 0.00000 0.03829 0.03867 -1.77432 D55 1.80142 0.00025 0.00000 0.03986 0.04011 1.84153 D56 1.78966 -0.00015 0.00000 0.02764 0.02662 1.81628 D57 -0.00394 -0.00004 0.00000 0.01275 0.01264 0.00871 D58 -2.67271 0.00017 0.00000 0.01431 0.01408 -2.65862 D59 -1.82812 -0.00028 0.00000 0.03566 0.03493 -1.79319 D60 2.66147 -0.00017 0.00000 0.02076 0.02095 2.68242 D61 -0.00730 0.00004 0.00000 0.02233 0.02239 0.01509 D62 -1.82758 -0.00026 0.00000 -0.02208 -0.02122 -1.84881 D63 1.30421 -0.00011 0.00000 -0.02095 -0.02016 1.28405 D64 2.80625 -0.00015 0.00000 -0.01658 -0.01684 2.78941 D65 -0.34514 0.00000 0.00000 -0.01545 -0.01578 -0.36092 D66 0.10350 -0.00011 0.00000 -0.02471 -0.02487 0.07863 D67 -3.04789 0.00004 0.00000 -0.02357 -0.02380 -3.07170 D68 1.84269 -0.00009 0.00000 -0.01223 -0.01268 1.83001 D69 -1.28226 -0.00030 0.00000 -0.03504 -0.03546 -1.31772 D70 -0.09118 0.00000 0.00000 -0.01354 -0.01349 -0.10468 D71 3.06705 -0.00021 0.00000 -0.03635 -0.03627 3.03079 D72 -2.79713 0.00014 0.00000 -0.01244 -0.01227 -2.80940 D73 0.36111 -0.00007 0.00000 -0.03524 -0.03505 0.32606 D74 -0.05816 0.00002 0.00000 0.18891 0.18832 0.13016 D75 2.11368 0.00005 0.00000 0.21124 0.21044 2.32412 D76 -2.14146 0.00014 0.00000 0.21718 0.21713 -1.92433 D77 -2.24408 0.00009 0.00000 0.21602 0.21641 -2.02766 D78 -0.07223 0.00012 0.00000 0.23835 0.23853 0.16630 D79 1.95581 0.00021 0.00000 0.24428 0.24523 2.20103 D80 2.00793 0.00006 0.00000 0.22057 0.21993 2.22786 D81 -2.10341 0.00008 0.00000 0.24290 0.24205 -1.86136 D82 -0.07537 0.00017 0.00000 0.24884 0.24874 0.17337 D83 0.15854 -0.00005 0.00000 -0.00175 -0.00191 0.15662 D84 -2.99787 0.00014 0.00000 0.01853 0.01837 -2.97950 D85 -0.16308 0.00008 0.00000 0.01582 0.01602 -0.14706 D86 2.98724 -0.00006 0.00000 0.01481 0.01507 3.00231 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.465525 0.001800 NO RMS Displacement 0.079171 0.001200 NO Predicted change in Energy=-6.011806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537851 -0.601446 -0.664976 2 6 0 -1.576643 -1.332853 0.017625 3 6 0 -1.473252 1.388898 0.162563 4 6 0 -2.486562 0.799795 -0.579557 5 1 0 -3.159928 -1.075735 -1.418973 6 1 0 -3.078022 1.405620 -1.261061 7 6 0 0.319213 0.724885 -1.084028 8 1 0 0.962683 1.337431 -0.467170 9 6 0 0.282201 -0.664756 -1.124052 10 1 0 0.886471 -1.346134 -0.538542 11 1 0 -1.338912 2.466368 0.098159 12 1 0 -1.499661 -2.402713 -0.161227 13 6 0 -0.904706 0.716284 1.395198 14 1 0 0.143434 1.005568 1.527218 15 1 0 -1.430216 1.113325 2.273657 16 6 0 -1.060984 -0.835371 1.349434 17 1 0 -0.130737 -1.345471 1.623053 18 1 0 -1.802167 -1.143152 2.099415 19 6 0 -0.180588 -1.054829 -2.475529 20 6 0 -0.138832 1.222339 -2.399410 21 8 0 -0.534685 0.107530 -3.149940 22 8 0 -0.208320 2.339175 -2.837153 23 8 0 -0.266966 -2.137510 -2.992636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387379 0.000000 3 C 2.404093 2.727567 0.000000 4 C 1.404779 2.394319 1.387293 0.000000 5 H 1.086481 2.153303 3.379430 2.162326 0.000000 6 H 2.162270 3.374671 2.145291 1.086875 2.487722 7 C 3.177668 3.007024 2.282068 2.851749 3.931773 8 H 4.006509 3.716667 2.516543 3.492702 4.870854 9 C 2.857876 2.281465 2.992405 3.179219 3.479099 10 H 3.506641 2.525159 3.679706 3.998004 4.149893 11 H 3.381022 3.807503 1.087720 2.133978 4.261957 12 H 2.139197 1.087435 3.805503 3.377134 2.469673 13 C 2.940730 2.558939 1.514940 2.531580 4.027023 14 H 3.818049 3.271964 2.150092 3.376051 4.891223 15 H 3.578108 3.330902 2.129439 3.058594 4.628110 16 C 2.508726 1.512319 2.554604 2.902938 3.482444 17 H 3.403359 2.160602 3.378188 3.873444 4.301474 18 H 2.911449 2.102545 3.204818 3.379398 3.771884 19 C 3.006718 2.870903 3.821298 3.514521 3.161204 20 C 3.477031 3.799785 2.893462 3.000373 3.920384 21 O 3.269613 3.632333 3.673620 3.300896 3.359800 22 O 4.335011 4.848283 3.391367 3.557641 4.731260 23 O 3.596445 3.380000 4.883233 4.401967 3.460204 6 7 8 9 10 6 H 0.000000 7 C 3.469286 0.000000 8 H 4.118520 1.081564 0.000000 9 C 3.949218 1.390710 2.214340 0.000000 10 H 4.879691 2.215504 2.685595 1.082700 0.000000 11 H 2.448912 2.679497 2.625154 3.731721 4.460144 12 H 4.266644 3.733863 4.488364 2.668812 2.636731 13 C 3.500600 2.764890 2.709498 3.108479 3.346824 14 H 4.279290 2.632164 2.181487 3.136634 3.217137 15 H 3.910874 3.805974 3.645314 4.199806 4.395957 16 C 3.988128 3.203293 3.480854 2.819821 2.760057 17 H 4.957126 3.437603 3.572472 2.860153 2.388975 18 H 4.406454 4.257244 4.514980 3.868358 3.772107 19 C 3.990471 2.313755 3.326182 1.480818 2.230559 20 C 3.157256 1.479019 2.227136 2.316233 3.333336 21 O 3.423661 2.319107 3.309384 2.316884 3.309414 22 O 3.404523 2.440834 2.826935 3.492697 4.479250 23 O 4.842949 3.489942 4.468247 2.441760 2.824760 11 12 13 14 15 11 H 0.000000 12 H 4.878634 0.000000 13 C 2.221179 3.536181 0.000000 14 H 2.524578 4.143306 1.095313 0.000000 15 H 2.563563 4.277383 1.097949 1.745037 0.000000 16 C 3.541809 2.220607 1.560177 2.207100 2.188135 17 H 4.279615 2.485028 2.213997 2.368912 2.856153 18 H 4.153103 2.605476 2.181481 2.954619 2.293555 19 C 4.512695 2.985421 4.317838 4.513559 5.368168 20 C 3.037376 4.472395 3.904063 3.942724 4.849445 21 O 4.094025 4.020560 4.600628 4.810626 5.588291 22 O 3.148090 5.595859 4.586014 4.577114 5.395935 23 O 5.647811 3.099475 5.272944 5.520548 6.297215 16 17 18 19 20 16 C 0.000000 17 H 1.095641 0.000000 18 H 1.098432 1.749724 0.000000 19 C 3.931108 4.109177 4.854630 0.000000 20 C 4.374742 4.772203 5.348052 2.278822 0.000000 21 O 4.627139 5.005581 5.543143 1.389710 1.400997 22 O 5.322808 5.785851 6.247932 3.413327 1.201570 23 O 4.602130 4.685132 5.410598 1.202937 3.414223 21 22 23 21 O 0.000000 22 O 2.276969 0.000000 23 O 2.266412 4.479768 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 -0.934639 0.672114 1.487619 2 6 0 -1.307037 1.356714 0.339812 3 6 0 -1.333877 -1.370144 0.283685 4 6 0 -0.959322 -0.732120 1.457234 5 1 0 -0.424349 1.187504 2.296580 6 1 0 -0.477140 -1.299207 2.249199 7 6 0 0.386584 -0.698424 -1.056702 8 1 0 0.017266 -1.347265 -1.839255 9 6 0 0.372878 0.692215 -1.053532 10 1 0 -0.016293 1.338106 -1.830456 11 1 0 -1.199839 -2.447074 0.210259 12 1 0 -1.144235 2.430629 0.287678 13 6 0 -2.348901 -0.756476 -0.658748 14 1 0 -2.141507 -1.072860 -1.686658 15 1 0 -3.334992 -1.174796 -0.417660 16 6 0 -2.398770 0.798794 -0.545599 17 1 0 -2.385627 1.278270 -1.530668 18 1 0 -3.349954 1.094064 -0.082331 19 6 0 1.502786 1.142432 -0.208880 20 6 0 1.509384 -1.136361 -0.199365 21 8 0 2.067843 0.013983 0.373019 22 8 0 1.936294 -2.234280 0.037469 23 8 0 1.936131 2.245317 -0.001718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203647 0.8485063 0.6493625 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 813.6446764736 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= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008725 0.003911 0.000451 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682732353 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.001135604 0.000609915 0.000064488 2 6 0.000295570 -0.003317852 -0.000199559 3 6 0.001406871 0.002367391 0.001078787 4 6 -0.001330891 0.000633263 0.000802507 5 1 0.000309548 -0.000174142 -0.000127243 6 1 0.000002530 -0.000133438 0.000108463 7 6 0.001436743 -0.000166807 -0.002599402 8 1 -0.000807793 0.000270515 -0.000136822 9 6 0.001655815 -0.000169424 -0.001569105 10 1 -0.000757908 0.000382095 -0.000296152 11 1 0.000377667 0.000009722 -0.000295231 12 1 -0.000347670 -0.000133698 -0.000333243 13 6 -0.000566583 -0.002253066 0.001037196 14 1 -0.000543734 -0.000131553 0.001314249 15 1 -0.000897962 -0.000460302 -0.000399563 16 6 -0.001623825 0.002096272 0.001784065 17 1 -0.000039039 0.001071998 -0.000356519 18 1 0.000404653 -0.000055801 0.000634078 19 6 0.001995740 -0.004461994 0.001093366 20 6 0.000291032 -0.000070452 0.000340281 21 8 -0.002197062 0.004393071 -0.002786479 22 8 0.000153115 -0.000521506 -0.000218665 23 8 -0.000352420 0.000215793 0.001060502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461994 RMS 0.001325476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004865311 RMS 0.000797391 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 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02877 0.00103 0.00125 0.00578 0.01143 Eigenvalues --- 0.01324 0.01421 0.01607 0.01785 0.01820 Eigenvalues --- 0.01956 0.02267 0.02841 0.02986 0.03153 Eigenvalues --- 0.03323 0.04031 0.04055 0.04406 0.04577 Eigenvalues --- 0.04691 0.04803 0.04932 0.05205 0.06645 Eigenvalues --- 0.07207 0.07367 0.08036 0.08510 0.09236 Eigenvalues --- 0.10387 0.11509 0.11741 0.11891 0.12087 Eigenvalues --- 0.13593 0.14547 0.17374 0.18812 0.23245 Eigenvalues --- 0.23729 0.25136 0.25318 0.26441 0.27719 Eigenvalues --- 0.29115 0.32324 0.32624 0.33079 0.33613 Eigenvalues --- 0.34128 0.34378 0.35866 0.35907 0.36027 Eigenvalues --- 0.36089 0.37639 0.37828 0.40611 0.41677 Eigenvalues --- 0.43154 0.89183 0.91542 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D46 1 0.61412 0.48627 0.16263 0.14935 -0.14176 D45 D3 D72 D20 D34 1 -0.13070 -0.12946 -0.12893 0.12519 0.12412 RFO step: Lambda0=1.809122615D-04 Lambda=-1.32065136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316500 RMS(Int)= 0.00088302 Iteration 2 RMS(Cart)= 0.00110092 RMS(Int)= 0.00019612 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00019612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62177 -0.00035 0.00000 0.00954 0.00957 2.63134 R2 2.65465 0.00045 0.00000 -0.00342 -0.00360 2.65105 R3 2.05315 -0.00001 0.00000 0.00031 0.00031 2.05346 R4 4.31134 0.00171 0.00000 -0.05127 -0.05114 4.26021 R5 2.05495 0.00016 0.00000 0.00001 0.00001 2.05496 R6 2.85787 0.00204 0.00000 0.00511 0.00547 2.86333 R7 2.62160 0.00031 0.00000 0.00824 0.00804 2.62964 R8 4.31248 0.00264 0.00000 -0.00547 -0.00562 4.30686 R9 2.05549 0.00007 0.00000 -0.00034 -0.00034 2.05515 R10 2.86282 0.00142 0.00000 0.00154 0.00135 2.86417 R11 2.05390 -0.00014 0.00000 -0.00030 -0.00030 2.05359 R12 2.04386 -0.00040 0.00000 -0.00040 -0.00040 2.04346 R13 2.62806 0.00066 0.00000 0.00757 0.00742 2.63548 R14 2.79494 0.00045 0.00000 -0.00023 -0.00030 2.79464 R15 2.04601 -0.00082 0.00000 -0.00157 -0.00157 2.04443 R16 2.79834 -0.00008 0.00000 -0.00076 -0.00076 2.79758 R17 2.06984 -0.00041 0.00000 -0.00052 -0.00052 2.06932 R18 2.07482 -0.00005 0.00000 0.00003 0.00003 2.07485 R19 2.94831 -0.00134 0.00000 -0.00584 -0.00563 2.94268 R20 2.07046 -0.00063 0.00000 -0.00111 -0.00111 2.06935 R21 2.07574 0.00018 0.00000 -0.00052 -0.00052 2.07521 R22 2.62617 0.00487 0.00000 0.01979 0.01990 2.64607 R23 2.27322 -0.00063 0.00000 -0.00257 -0.00257 2.27065 R24 2.64750 0.00037 0.00000 -0.00129 -0.00121 2.64629 R25 2.27064 -0.00041 0.00000 0.00043 0.00043 2.27106 A1 2.06082 0.00072 0.00000 0.00532 0.00515 2.06597 A2 2.10365 -0.00060 0.00000 -0.00564 -0.00555 2.09810 A3 2.09271 -0.00008 0.00000 -0.00207 -0.00203 2.09068 A4 1.73544 -0.00163 0.00000 -0.00309 -0.00276 1.73268 A5 2.07921 0.00049 0.00000 -0.00275 -0.00284 2.07637 A6 2.08989 -0.00140 0.00000 -0.01238 -0.01264 2.07725 A7 1.71946 -0.00027 0.00000 0.00131 0.00118 1.72065 A8 1.63739 0.00245 0.00000 0.02318 0.02309 1.66048 A9 2.03123 0.00070 0.00000 0.00619 0.00623 2.03746 A10 1.72940 -0.00174 0.00000 -0.01268 -0.01201 1.71739 A11 2.07051 0.00034 0.00000 0.00530 0.00509 2.07560 A12 2.11863 -0.00120 0.00000 -0.02377 -0.02413 2.09451 A13 1.73035 -0.00015 0.00000 -0.00487 -0.00500 1.72535 A14 1.59130 0.00261 0.00000 0.04704 0.04663 1.63792 A15 2.02821 0.00059 0.00000 0.00717 0.00727 2.03547 A16 2.07461 0.00008 0.00000 -0.00326 -0.00366 2.07095 A17 2.09209 -0.00015 0.00000 -0.00161 -0.00138 2.09071 A18 2.09003 0.00002 0.00000 0.00362 0.00377 2.09379 A19 1.56176 -0.00023 0.00000 -0.00303 -0.00288 1.55887 A20 1.86039 -0.00004 0.00000 -0.00040 -0.00062 1.85977 A21 1.71601 0.00020 0.00000 0.00379 0.00383 1.71984 A22 2.21200 -0.00030 0.00000 0.00115 0.00097 2.21297 A23 2.09555 0.00004 0.00000 -0.00041 -0.00036 2.09519 A24 1.87784 0.00031 0.00000 -0.00065 -0.00050 1.87734 A25 1.87538 0.00012 0.00000 0.00506 0.00495 1.88033 A26 1.57062 -0.00014 0.00000 0.00802 0.00801 1.57862 A27 1.69606 -0.00023 0.00000 0.00172 0.00191 1.69797 A28 2.21234 -0.00025 0.00000 -0.00484 -0.00499 2.20735 A29 1.87318 0.00045 0.00000 0.00138 0.00139 1.87457 A30 2.09694 -0.00009 0.00000 -0.00399 -0.00399 2.09295 A31 1.91765 0.00052 0.00000 0.00828 0.00858 1.92623 A32 1.88685 -0.00036 0.00000 -0.01363 -0.01323 1.87362 A33 1.96070 0.00045 0.00000 0.00802 0.00689 1.96760 A34 1.84011 0.00005 0.00000 0.00222 0.00208 1.84219 A35 1.94127 -0.00082 0.00000 -0.00285 -0.00261 1.93866 A36 1.91258 0.00014 0.00000 -0.00287 -0.00251 1.91007 A37 1.96833 0.00042 0.00000 0.00105 0.00050 1.96883 A38 1.93507 0.00037 0.00000 -0.00196 -0.00176 1.93331 A39 1.85358 0.00002 0.00000 0.00768 0.00775 1.86133 A40 1.95051 -0.00106 0.00000 -0.00965 -0.00953 1.94098 A41 1.90311 0.00021 0.00000 0.00361 0.00377 1.90688 A42 1.84620 0.00009 0.00000 0.00033 0.00027 1.84647 A43 1.87781 -0.00043 0.00000 -0.00246 -0.00255 1.87525 A44 2.28081 -0.00055 0.00000 0.00050 0.00048 2.28130 A45 2.12455 0.00098 0.00000 0.00205 0.00203 2.12658 A46 1.87162 0.00060 0.00000 0.00407 0.00392 1.87555 A47 2.28436 0.00005 0.00000 -0.00181 -0.00173 2.28263 A48 2.12717 -0.00066 0.00000 -0.00226 -0.00219 2.12498 A49 1.91089 -0.00097 0.00000 -0.00386 -0.00381 1.90708 D1 -1.13356 -0.00114 0.00000 -0.00054 -0.00054 -1.13410 D2 -2.97202 0.00005 0.00000 0.00072 0.00068 -2.97134 D3 0.61073 0.00039 0.00000 0.02167 0.02158 0.63231 D4 1.76478 -0.00100 0.00000 -0.01178 -0.01168 1.75310 D5 -0.07368 0.00018 0.00000 -0.01052 -0.01046 -0.08415 D6 -2.77412 0.00053 0.00000 0.01043 0.01044 -2.76368 D7 0.01574 0.00025 0.00000 -0.01178 -0.01160 0.00414 D8 2.91170 0.00004 0.00000 -0.01697 -0.01680 2.89490 D9 -2.88417 0.00019 0.00000 -0.00009 0.00001 -2.88417 D10 0.01179 -0.00002 0.00000 -0.00528 -0.00519 0.00659 D11 0.95531 0.00009 0.00000 0.00194 0.00208 0.95739 D12 -3.07907 -0.00021 0.00000 0.00124 0.00126 -3.07780 D13 -0.97756 -0.00033 0.00000 -0.00149 -0.00142 -0.97899 D14 3.07747 0.00008 0.00000 -0.00144 -0.00132 3.07615 D15 -0.95690 -0.00022 0.00000 -0.00213 -0.00214 -0.95905 D16 1.14460 -0.00035 0.00000 -0.00487 -0.00483 1.13977 D17 -1.15660 0.00125 0.00000 0.00981 0.01013 -1.14647 D18 1.09221 0.00095 0.00000 0.00911 0.00931 1.10152 D19 -3.08948 0.00082 0.00000 0.00638 0.00663 -3.08285 D20 -0.65980 -0.00049 0.00000 0.02149 0.02140 -0.63840 D21 -2.86207 0.00031 0.00000 0.03513 0.03510 -2.82697 D22 1.42362 0.00001 0.00000 0.03147 0.03137 1.45499 D23 1.14029 -0.00121 0.00000 0.02934 0.02926 1.16955 D24 -1.06198 -0.00041 0.00000 0.04298 0.04296 -1.01902 D25 -3.05948 -0.00070 0.00000 0.03932 0.03924 -3.02024 D26 2.91121 -0.00013 0.00000 0.04391 0.04393 2.95514 D27 0.70893 0.00068 0.00000 0.05755 0.05763 0.76657 D28 -1.28856 0.00038 0.00000 0.05389 0.05391 -1.23465 D29 1.12735 0.00069 0.00000 0.00385 0.00373 1.13109 D30 -1.76890 0.00093 0.00000 0.00978 0.00968 -1.75922 D31 2.97220 -0.00044 0.00000 -0.00798 -0.00795 2.96425 D32 0.07595 -0.00021 0.00000 -0.00204 -0.00200 0.07395 D33 -0.56566 -0.00104 0.00000 -0.03870 -0.03836 -0.60402 D34 2.82127 -0.00081 0.00000 -0.03277 -0.03241 2.78886 D35 3.03292 -0.00017 0.00000 -0.00140 -0.00137 3.03155 D36 -1.00883 -0.00058 0.00000 -0.00140 -0.00155 -1.01038 D37 0.93271 -0.00018 0.00000 -0.00078 -0.00082 0.93189 D38 0.91849 0.00001 0.00000 -0.00199 -0.00200 0.91649 D39 -3.12326 -0.00040 0.00000 -0.00198 -0.00217 -3.12543 D40 -1.18172 0.00000 0.00000 -0.00136 -0.00144 -1.18317 D41 -1.11986 -0.00108 0.00000 -0.01775 -0.01812 -1.13798 D42 1.12157 -0.00149 0.00000 -0.01775 -0.01830 1.10328 D43 3.06311 -0.00109 0.00000 -0.01713 -0.01757 3.04555 D44 2.62623 0.00045 0.00000 0.08549 0.08519 2.71141 D45 -1.65727 0.00058 0.00000 0.08502 0.08484 -1.57243 D46 0.45528 0.00080 0.00000 0.07725 0.07706 0.53234 D47 0.85655 0.00104 0.00000 0.07441 0.07465 0.93120 D48 2.85624 0.00117 0.00000 0.07393 0.07430 2.93055 D49 -1.31439 0.00139 0.00000 0.06617 0.06652 -1.24787 D50 -0.90256 -0.00018 0.00000 0.05528 0.05520 -0.84737 D51 1.09713 -0.00004 0.00000 0.05481 0.05485 1.15198 D52 -3.07351 0.00017 0.00000 0.04704 0.04707 -3.02644 D53 0.03326 0.00026 0.00000 -0.00261 -0.00276 0.03050 D54 -1.77432 0.00048 0.00000 -0.01524 -0.01517 -1.78949 D55 1.84153 0.00024 0.00000 0.00187 0.00192 1.84345 D56 1.81628 -0.00021 0.00000 -0.00644 -0.00666 1.80962 D57 0.00871 0.00000 0.00000 -0.01907 -0.01907 -0.01037 D58 -2.65862 -0.00024 0.00000 -0.00196 -0.00198 -2.66061 D59 -1.79319 -0.00006 0.00000 -0.00644 -0.00660 -1.79979 D60 2.68242 0.00015 0.00000 -0.01907 -0.01901 2.66340 D61 0.01509 -0.00009 0.00000 -0.00196 -0.00192 0.01317 D62 -1.84881 0.00024 0.00000 0.00666 0.00683 -1.84198 D63 1.28405 0.00005 0.00000 0.00740 0.00755 1.29160 D64 2.78941 0.00039 0.00000 0.00804 0.00801 2.79742 D65 -0.36092 0.00019 0.00000 0.00878 0.00873 -0.35219 D66 0.07863 0.00036 0.00000 0.00754 0.00753 0.08616 D67 -3.07170 0.00017 0.00000 0.00828 0.00824 -3.06345 D68 1.83001 0.00014 0.00000 0.00308 0.00305 1.83305 D69 -1.31772 0.00049 0.00000 0.02024 0.02020 -1.29752 D70 -0.10468 -0.00001 0.00000 -0.00338 -0.00338 -0.10806 D71 3.03079 0.00033 0.00000 0.01378 0.01377 3.04455 D72 -2.80940 -0.00017 0.00000 0.01279 0.01284 -2.79656 D73 0.32606 0.00018 0.00000 0.02996 0.02999 0.35605 D74 0.13016 0.00003 0.00000 -0.06247 -0.06261 0.06755 D75 2.32412 0.00000 0.00000 -0.07203 -0.07216 2.25196 D76 -1.92433 -0.00039 0.00000 -0.07504 -0.07509 -1.99942 D77 -2.02766 -0.00037 0.00000 -0.07712 -0.07706 -2.10473 D78 0.16630 -0.00040 0.00000 -0.08667 -0.08661 0.07969 D79 2.20103 -0.00079 0.00000 -0.08968 -0.08954 2.11149 D80 2.22786 -0.00004 0.00000 -0.07642 -0.07655 2.15131 D81 -1.86136 -0.00007 0.00000 -0.08598 -0.08610 -1.94746 D82 0.17337 -0.00046 0.00000 -0.08898 -0.08903 0.08434 D83 0.15662 0.00014 0.00000 0.00790 0.00787 0.16449 D84 -2.97950 -0.00016 0.00000 -0.00740 -0.00743 -2.98693 D85 -0.14706 -0.00024 0.00000 -0.00942 -0.00939 -0.15645 D86 3.00231 -0.00007 0.00000 -0.01008 -0.01003 2.99228 Item Value Threshold Converged? Maximum Force 0.004865 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.210202 0.001800 NO RMS Displacement 0.032972 0.001200 NO Predicted change in Energy=-6.528391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518204 -0.591244 -0.659603 2 6 0 -1.549273 -1.329595 0.014865 3 6 0 -1.447133 1.396261 0.164681 4 6 0 -2.465559 0.808343 -0.579337 5 1 0 -3.141051 -1.065695 -1.413095 6 1 0 -3.052685 1.411023 -1.267094 7 6 0 0.323306 0.718070 -1.100176 8 1 0 0.976059 1.326732 -0.489630 9 6 0 0.274135 -0.675186 -1.138076 10 1 0 0.890468 -1.356217 -0.566441 11 1 0 -1.299421 2.471564 0.096529 12 1 0 -1.481061 -2.399528 -0.167106 13 6 0 -0.939124 0.719216 1.421954 14 1 0 0.087909 1.033376 1.635531 15 1 0 -1.541450 1.092072 2.260825 16 6 0 -1.047654 -0.832773 1.355541 17 1 0 -0.095595 -1.307929 1.614300 18 1 0 -1.768448 -1.177976 2.108690 19 6 0 -0.204627 -1.064948 -2.483626 20 6 0 -0.140700 1.216862 -2.412779 21 8 0 -0.561944 0.108840 -3.158329 22 8 0 -0.196628 2.333694 -2.853085 23 8 0 -0.316351 -2.147714 -2.992468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392443 0.000000 3 C 2.403501 2.731880 0.000000 4 C 1.402875 2.400716 1.391546 0.000000 5 H 1.086642 2.154640 3.379343 2.159504 0.000000 6 H 2.159581 3.378558 2.151276 1.086715 2.482590 7 C 3.159523 2.990451 2.279092 2.838520 3.909156 8 H 3.989662 3.699715 2.510940 3.481597 4.850473 9 C 2.834279 2.254404 2.991794 3.165276 3.448423 10 H 3.494696 2.508178 3.684434 3.993545 4.129693 11 H 3.382006 3.810237 1.087538 2.140789 4.264125 12 H 2.141987 1.087439 3.810413 3.380770 2.467219 13 C 2.922957 2.559259 1.515652 2.518554 4.008976 14 H 3.833909 3.300084 2.156721 3.387696 4.911864 15 H 3.509487 3.302857 2.120200 3.000166 4.551084 16 C 2.506323 1.515211 2.558579 2.906453 3.478779 17 H 3.399016 2.161444 3.352715 3.861008 4.301000 18 H 2.927428 2.110718 3.241776 3.414223 3.781484 19 C 2.983973 2.849661 3.822944 3.499622 3.125480 20 C 3.463437 3.789720 2.895212 2.988874 3.900196 21 O 3.249723 3.621198 3.671976 3.280893 3.328237 22 O 4.330859 4.845046 3.398448 3.555936 4.722186 23 O 3.565531 3.351636 4.879141 4.379564 3.412347 6 7 8 9 10 6 H 0.000000 7 C 3.450414 0.000000 8 H 4.103941 1.081352 0.000000 9 C 3.928949 1.394638 2.218300 0.000000 10 H 4.867954 2.215674 2.685413 1.081867 0.000000 11 H 2.461330 2.672095 2.613816 3.728587 4.459490 12 H 4.266178 3.720991 4.475095 2.645156 2.621472 13 C 3.489515 2.820438 2.773294 3.157548 3.407131 14 H 4.293155 2.763861 2.321892 3.262938 3.347079 15 H 3.851204 3.861802 3.736030 4.239348 4.461140 16 C 3.991614 3.211727 3.487626 2.826674 2.779267 17 H 4.943633 3.412995 3.537854 2.848270 2.393801 18 H 4.443883 4.274020 4.533999 3.868648 3.775967 19 C 3.965075 2.317714 3.330191 1.480416 2.227031 20 C 3.135275 1.478859 2.226595 2.318793 3.330616 21 O 3.387660 2.321814 3.312199 2.322745 3.312669 22 O 3.394665 2.439931 2.824019 3.495172 4.475037 23 O 4.809267 3.493229 4.472840 2.440447 2.822850 11 12 13 14 15 11 H 0.000000 12 H 4.881601 0.000000 13 C 2.226497 3.541945 0.000000 14 H 2.522221 4.182822 1.095038 0.000000 15 H 2.577936 4.253206 1.097962 1.746209 0.000000 16 C 3.545016 2.227333 1.557197 2.202365 2.183667 17 H 4.247046 2.506892 2.204055 2.348582 2.875499 18 H 4.193795 2.598852 2.181450 2.925751 2.286436 19 C 4.512504 2.962542 4.356178 4.632062 5.380487 20 C 3.035381 4.462946 3.948457 4.058910 4.880599 21 O 4.089063 4.010499 4.636142 4.925258 5.594050 22 O 3.152044 5.591748 4.629665 4.681823 5.431596 23 O 5.643231 3.066371 5.300402 5.630377 6.292389 16 17 18 19 20 16 C 0.000000 17 H 1.095055 0.000000 18 H 1.098154 1.749212 0.000000 19 C 3.937487 4.106572 4.852596 0.000000 20 C 4.384496 4.753312 5.369217 2.283804 0.000000 21 O 4.636547 5.000271 5.554551 1.400242 1.400358 22 O 5.335100 5.764474 6.278667 3.418674 1.201795 23 O 4.600984 4.687887 5.391734 1.201576 3.418664 21 22 23 21 O 0.000000 22 O 2.275215 0.000000 23 O 2.275931 4.485174 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 -0.917908 0.671603 1.470031 2 6 0 -1.289469 1.358213 0.317033 3 6 0 -1.331427 -1.373040 0.276192 4 6 0 -0.942579 -0.730881 1.447870 5 1 0 -0.398440 1.189773 2.271557 6 1 0 -0.447315 -1.292078 2.235728 7 6 0 0.388331 -0.699468 -1.059097 8 1 0 0.017608 -1.347435 -1.841418 9 6 0 0.373807 0.695079 -1.052677 10 1 0 -0.003982 1.337886 -1.836585 11 1 0 -1.194409 -2.448905 0.195692 12 1 0 -1.123061 2.431660 0.266611 13 6 0 -2.395432 -0.755709 -0.609243 14 1 0 -2.282927 -1.105675 -1.640735 15 1 0 -3.366446 -1.141446 -0.271811 16 6 0 -2.404664 0.800076 -0.543599 17 1 0 -2.378081 1.239083 -1.546451 18 1 0 -3.347980 1.138012 -0.094273 19 6 0 1.503267 1.145806 -0.208403 20 6 0 1.513704 -1.137973 -0.205707 21 8 0 2.069739 0.007243 0.377652 22 8 0 1.945593 -2.236376 0.020769 23 8 0 1.927073 2.248746 0.009992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247861 0.8479279 0.6465944 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 813.4202963072 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= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000367 -0.002621 0.000451 Ang= 0.31 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) = -612.683310189 A.U. after 13 cycles NFock= 13 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 0.000449586 0.000099172 -0.000120293 2 6 -0.000485246 0.000365364 -0.000063370 3 6 0.000260987 -0.000569618 -0.000489608 4 6 -0.000418959 0.000082638 0.000554787 5 1 0.000017047 -0.000004184 -0.000001984 6 1 -0.000017528 -0.000026823 0.000023551 7 6 -0.000475054 -0.000145002 0.000458331 8 1 0.000136650 0.000027961 0.000043224 9 6 0.000275702 0.000117681 -0.000404293 10 1 -0.000119896 -0.000079564 0.000109379 11 1 0.000095254 -0.000049568 0.000012291 12 1 0.000008625 -0.000005976 0.000044128 13 6 0.000307425 0.000264442 -0.000366014 14 1 0.000038539 0.000315855 0.000193831 15 1 -0.000265490 -0.000092950 -0.000173222 16 6 -0.000236626 -0.000296854 0.000073282 17 1 0.000139904 0.000083350 -0.000254682 18 1 0.000236304 -0.000085722 0.000163111 19 6 -0.000083373 0.000252560 0.000209868 20 6 0.000028509 0.000084732 0.000032016 21 8 0.000130048 -0.000351497 0.000167887 22 8 0.000022424 0.000027763 -0.000021551 23 8 -0.000044833 -0.000013760 -0.000190669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569618 RMS 0.000231920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395800 RMS 0.000102928 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02897 0.00067 0.00356 0.00675 0.01151 Eigenvalues --- 0.01326 0.01422 0.01607 0.01790 0.01818 Eigenvalues --- 0.01954 0.02275 0.02842 0.02986 0.03154 Eigenvalues --- 0.03340 0.04032 0.04058 0.04406 0.04581 Eigenvalues --- 0.04696 0.04802 0.04932 0.05209 0.06657 Eigenvalues --- 0.07211 0.07370 0.08075 0.08527 0.09267 Eigenvalues --- 0.10393 0.11512 0.11745 0.11905 0.12097 Eigenvalues --- 0.13607 0.14573 0.17423 0.18802 0.23264 Eigenvalues --- 0.23763 0.25183 0.25342 0.26445 0.27753 Eigenvalues --- 0.29125 0.32330 0.32625 0.33085 0.33647 Eigenvalues --- 0.34130 0.34382 0.35867 0.35908 0.36027 Eigenvalues --- 0.36093 0.37639 0.37830 0.40633 0.41686 Eigenvalues --- 0.43193 0.89192 0.91542 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D46 1 0.60197 0.49998 0.16614 0.14620 -0.14295 D72 D45 D3 D73 D20 1 -0.13275 -0.13265 -0.13193 -0.12488 0.12343 RFO step: Lambda0=2.410837384D-06 Lambda=-2.58939832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04514257 RMS(Int)= 0.00110069 Iteration 2 RMS(Cart)= 0.00138501 RMS(Int)= 0.00026926 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00026926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63134 -0.00021 0.00000 -0.00555 -0.00548 2.62586 R2 2.65105 -0.00013 0.00000 0.00090 0.00109 2.65214 R3 2.05346 0.00000 0.00000 0.00014 0.00014 2.05359 R4 4.26021 -0.00007 0.00000 0.03232 0.03222 4.29243 R5 2.05496 0.00000 0.00000 0.00021 0.00021 2.05517 R6 2.86333 -0.00008 0.00000 0.00034 0.00022 2.86355 R7 2.62964 -0.00014 0.00000 -0.00284 -0.00273 2.62691 R8 4.30686 -0.00029 0.00000 -0.01332 -0.01329 4.29357 R9 2.05515 -0.00004 0.00000 -0.00019 -0.00019 2.05496 R10 2.86417 -0.00040 0.00000 -0.00255 -0.00250 2.86167 R11 2.05359 -0.00002 0.00000 -0.00016 -0.00016 2.05343 R12 2.04346 0.00013 0.00000 0.00104 0.00104 2.04450 R13 2.63548 -0.00008 0.00000 -0.00322 -0.00347 2.63202 R14 2.79464 -0.00006 0.00000 0.00043 0.00039 2.79503 R15 2.04443 0.00004 0.00000 -0.00036 -0.00036 2.04407 R16 2.79758 -0.00010 0.00000 -0.00203 -0.00207 2.79551 R17 2.06932 0.00016 0.00000 0.00055 0.00055 2.06988 R18 2.07485 -0.00001 0.00000 0.00036 0.00036 2.07521 R19 2.94268 0.00012 0.00000 0.00257 0.00248 2.94516 R20 2.06935 0.00002 0.00000 0.00039 0.00039 2.06974 R21 2.07521 -0.00001 0.00000 -0.00047 -0.00047 2.07474 R22 2.64607 -0.00036 0.00000 -0.00426 -0.00415 2.64192 R23 2.27065 0.00010 0.00000 0.00077 0.00077 2.27142 R24 2.64629 -0.00002 0.00000 0.00046 0.00058 2.64687 R25 2.27106 0.00003 0.00000 -0.00025 -0.00025 2.27082 A1 2.06597 0.00006 0.00000 0.00431 0.00396 2.06993 A2 2.09810 -0.00003 0.00000 -0.00366 -0.00350 2.09460 A3 2.09068 -0.00002 0.00000 0.00011 0.00030 2.09098 A4 1.73268 0.00017 0.00000 -0.00999 -0.00984 1.72284 A5 2.07637 -0.00001 0.00000 0.00002 -0.00003 2.07634 A6 2.07725 0.00009 0.00000 0.01809 0.01755 2.09480 A7 1.72065 -0.00003 0.00000 0.00001 0.00017 1.72082 A8 1.66048 -0.00021 0.00000 -0.02007 -0.02029 1.64019 A9 2.03746 -0.00005 0.00000 -0.00455 -0.00445 2.03301 A10 1.71739 0.00028 0.00000 0.01474 0.01478 1.73217 A11 2.07560 -0.00001 0.00000 0.00152 0.00160 2.07720 A12 2.09451 0.00010 0.00000 -0.00676 -0.00718 2.08733 A13 1.72535 0.00000 0.00000 -0.00531 -0.00515 1.72019 A14 1.63792 -0.00024 0.00000 0.00394 0.00377 1.64169 A15 2.03547 -0.00012 0.00000 -0.00054 -0.00031 2.03517 A16 2.07095 -0.00010 0.00000 -0.00389 -0.00420 2.06675 A17 2.09071 0.00002 0.00000 -0.00054 -0.00039 2.09032 A18 2.09379 0.00006 0.00000 0.00336 0.00351 2.09731 A19 1.55887 0.00001 0.00000 0.01152 0.01168 1.57056 A20 1.85977 0.00004 0.00000 0.01341 0.01269 1.87246 A21 1.71984 0.00001 0.00000 -0.02431 -0.02385 1.69599 A22 2.21297 0.00005 0.00000 -0.00174 -0.00181 2.21116 A23 2.09519 -0.00003 0.00000 0.00124 0.00131 2.09650 A24 1.87734 -0.00004 0.00000 -0.00118 -0.00115 1.87618 A25 1.88033 -0.00009 0.00000 -0.01324 -0.01395 1.86638 A26 1.57862 -0.00004 0.00000 -0.02175 -0.02143 1.55720 A27 1.69797 0.00004 0.00000 0.01521 0.01554 1.71351 A28 2.20735 0.00006 0.00000 0.00629 0.00597 2.21332 A29 1.87457 0.00002 0.00000 0.00217 0.00220 1.87677 A30 2.09295 -0.00003 0.00000 0.00293 0.00295 2.09590 A31 1.92623 -0.00012 0.00000 0.00361 0.00406 1.93029 A32 1.87362 -0.00005 0.00000 -0.00957 -0.00926 1.86436 A33 1.96760 0.00004 0.00000 0.00202 0.00069 1.96828 A34 1.84219 0.00002 0.00000 0.00331 0.00313 1.84532 A35 1.93866 0.00019 0.00000 0.00559 0.00585 1.94450 A36 1.91007 -0.00008 0.00000 -0.00556 -0.00510 1.90497 A37 1.96883 -0.00016 0.00000 -0.00014 -0.00162 1.96721 A38 1.93331 0.00000 0.00000 -0.00662 -0.00617 1.92715 A39 1.86133 0.00012 0.00000 0.00947 0.00994 1.87128 A40 1.94098 0.00007 0.00000 -0.00054 -0.00019 1.94079 A41 1.90688 0.00001 0.00000 0.00056 0.00105 1.90793 A42 1.84647 -0.00003 0.00000 -0.00234 -0.00254 1.84393 A43 1.87525 0.00002 0.00000 0.00015 -0.00002 1.87523 A44 2.28130 0.00018 0.00000 0.00203 0.00211 2.28341 A45 2.12658 -0.00019 0.00000 -0.00215 -0.00207 2.12451 A46 1.87555 -0.00006 0.00000 -0.00135 -0.00150 1.87405 A47 2.28263 0.00002 0.00000 0.00085 0.00093 2.28356 A48 2.12498 0.00003 0.00000 0.00049 0.00057 2.12555 A49 1.90708 0.00007 0.00000 0.00104 0.00108 1.90816 D1 -1.13410 0.00003 0.00000 -0.00360 -0.00333 -1.13743 D2 -2.97134 -0.00004 0.00000 0.00256 0.00254 -2.96881 D3 0.63231 -0.00010 0.00000 -0.02819 -0.02855 0.60376 D4 1.75310 0.00008 0.00000 -0.00019 0.00008 1.75317 D5 -0.08415 0.00001 0.00000 0.00597 0.00594 -0.07821 D6 -2.76368 -0.00005 0.00000 -0.02478 -0.02514 -2.78882 D7 0.00414 0.00013 0.00000 -0.00295 -0.00303 0.00111 D8 2.89490 0.00003 0.00000 -0.00721 -0.00723 2.88767 D9 -2.88417 0.00008 0.00000 -0.00578 -0.00586 -2.89003 D10 0.00659 -0.00002 0.00000 -0.01004 -0.01005 -0.00346 D11 0.95739 -0.00003 0.00000 0.04935 0.04917 1.00656 D12 -3.07780 0.00000 0.00000 0.04356 0.04365 -3.03415 D13 -0.97899 -0.00004 0.00000 0.04448 0.04449 -0.93450 D14 3.07615 0.00000 0.00000 0.04661 0.04650 3.12265 D15 -0.95905 0.00003 0.00000 0.04083 0.04098 -0.91807 D16 1.13977 -0.00001 0.00000 0.04175 0.04181 1.18158 D17 -1.14647 -0.00010 0.00000 0.03754 0.03765 -1.10882 D18 1.10152 -0.00007 0.00000 0.03176 0.03213 1.13365 D19 -3.08285 -0.00011 0.00000 0.03267 0.03297 -3.04989 D20 -0.63840 0.00006 0.00000 0.08235 0.08238 -0.55602 D21 -2.82697 0.00010 0.00000 0.08836 0.08866 -2.73832 D22 1.45499 0.00006 0.00000 0.08919 0.08929 1.54429 D23 1.16955 0.00015 0.00000 0.06290 0.06245 1.23200 D24 -1.01902 0.00019 0.00000 0.06891 0.06873 -0.95029 D25 -3.02024 0.00015 0.00000 0.06975 0.06937 -2.95088 D26 2.95514 -0.00001 0.00000 0.05125 0.05107 3.00622 D27 0.76657 0.00003 0.00000 0.05726 0.05736 0.82392 D28 -1.23465 -0.00001 0.00000 0.05810 0.05799 -1.17666 D29 1.13109 -0.00020 0.00000 -0.00465 -0.00482 1.12627 D30 -1.75922 -0.00009 0.00000 0.00019 -0.00003 -1.75925 D31 2.96425 -0.00002 0.00000 -0.00145 -0.00133 2.96292 D32 0.07395 0.00009 0.00000 0.00339 0.00346 0.07741 D33 -0.60402 -0.00011 0.00000 -0.01663 -0.01642 -0.62043 D34 2.78886 0.00000 0.00000 -0.01179 -0.01162 2.77724 D35 3.03155 0.00005 0.00000 0.04482 0.04489 3.07643 D36 -1.01038 0.00012 0.00000 0.05018 0.05042 -0.95996 D37 0.93189 0.00008 0.00000 0.04344 0.04349 0.97538 D38 0.91649 -0.00002 0.00000 0.04065 0.04058 0.95708 D39 -3.12543 0.00005 0.00000 0.04601 0.04611 -3.07932 D40 -1.18317 0.00001 0.00000 0.03927 0.03919 -1.14398 D41 -1.13798 0.00015 0.00000 0.04120 0.04093 -1.09705 D42 1.10328 0.00022 0.00000 0.04656 0.04646 1.14973 D43 3.04555 0.00018 0.00000 0.03982 0.03953 3.08508 D44 2.71141 0.00022 0.00000 0.08199 0.08186 2.79328 D45 -1.57243 0.00016 0.00000 0.08249 0.08253 -1.48990 D46 0.53234 0.00004 0.00000 0.07037 0.07047 0.60281 D47 0.93120 0.00002 0.00000 0.06365 0.06374 0.99494 D48 2.93055 -0.00005 0.00000 0.06415 0.06441 2.99495 D49 -1.24787 -0.00016 0.00000 0.05203 0.05235 -1.19552 D50 -0.84737 0.00016 0.00000 0.06768 0.06764 -0.77973 D51 1.15198 0.00009 0.00000 0.06818 0.06831 1.22028 D52 -3.02644 -0.00002 0.00000 0.05606 0.05625 -2.97019 D53 0.03050 -0.00007 0.00000 -0.05596 -0.05585 -0.02536 D54 -1.78949 0.00003 0.00000 -0.01874 -0.01839 -1.80788 D55 1.84345 -0.00005 0.00000 -0.04331 -0.04315 1.80030 D56 1.80962 0.00000 0.00000 -0.03034 -0.03052 1.77910 D57 -0.01037 0.00010 0.00000 0.00688 0.00694 -0.00343 D58 -2.66061 0.00001 0.00000 -0.01768 -0.01782 -2.67843 D59 -1.79979 -0.00008 0.00000 -0.03373 -0.03379 -1.83359 D60 2.66340 0.00002 0.00000 0.00349 0.00367 2.66707 D61 0.01317 -0.00006 0.00000 -0.02108 -0.02110 -0.00793 D62 -1.84198 -0.00001 0.00000 0.01105 0.01148 -1.83050 D63 1.29160 0.00001 0.00000 0.01004 0.01040 1.30200 D64 2.79742 -0.00002 0.00000 0.01169 0.01167 2.80909 D65 -0.35219 0.00000 0.00000 0.01067 0.01059 -0.34160 D66 0.08616 0.00003 0.00000 0.01570 0.01562 0.10178 D67 -3.06345 0.00004 0.00000 0.01468 0.01455 -3.04891 D68 1.83305 -0.00001 0.00000 0.01128 0.01080 1.84385 D69 -1.29752 -0.00004 0.00000 0.00772 0.00728 -1.29024 D70 -0.10806 0.00007 0.00000 0.01914 0.01925 -0.08881 D71 3.04455 0.00004 0.00000 0.01558 0.01573 3.06029 D72 -2.79656 -0.00004 0.00000 -0.00465 -0.00456 -2.80112 D73 0.35605 -0.00007 0.00000 -0.00821 -0.00808 0.34798 D74 0.06755 -0.00001 0.00000 -0.09636 -0.09626 -0.02872 D75 2.25196 -0.00008 0.00000 -0.10569 -0.10584 2.14612 D76 -1.99942 -0.00007 0.00000 -0.10851 -0.10842 -2.10784 D77 -2.10473 -0.00002 0.00000 -0.10697 -0.10674 -2.21147 D78 0.07969 -0.00010 0.00000 -0.11630 -0.11632 -0.03663 D79 2.11149 -0.00009 0.00000 -0.11912 -0.11890 1.99259 D80 2.15131 -0.00010 0.00000 -0.11091 -0.11088 2.04043 D81 -1.94746 -0.00018 0.00000 -0.12024 -0.12045 -2.06792 D82 0.08434 -0.00017 0.00000 -0.12306 -0.12303 -0.03869 D83 0.16449 -0.00004 0.00000 -0.00923 -0.00935 0.15514 D84 -2.98693 -0.00002 0.00000 -0.00602 -0.00620 -2.99313 D85 -0.15645 0.00001 0.00000 -0.00362 -0.00349 -0.15994 D86 2.99228 -0.00001 0.00000 -0.00272 -0.00254 2.98974 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.197179 0.001800 NO RMS Displacement 0.045104 0.001200 NO Predicted change in Energy=-1.609230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524025 -0.604336 -0.646395 2 6 0 -1.560084 -1.333745 0.038886 3 6 0 -1.448544 1.392254 0.138355 4 6 0 -2.468177 0.797082 -0.595473 5 1 0 -3.150984 -1.093359 -1.387157 6 1 0 -3.049852 1.386101 -1.299374 7 6 0 0.335979 0.689977 -1.080065 8 1 0 0.995307 1.270363 -0.448442 9 6 0 0.265002 -0.698991 -1.155119 10 1 0 0.859264 -1.409492 -0.596495 11 1 0 -1.292409 2.464841 0.050638 12 1 0 -1.496397 -2.406975 -0.125082 13 6 0 -0.968569 0.739412 1.417659 14 1 0 0.030195 1.101756 1.683978 15 1 0 -1.634263 1.084830 2.219833 16 6 0 -1.010641 -0.817196 1.353231 17 1 0 -0.023452 -1.248584 1.550604 18 1 0 -1.664105 -1.196126 2.149973 19 6 0 -0.234023 -1.047466 -2.503424 20 6 0 -0.107154 1.229020 -2.384176 21 8 0 -0.557141 0.147835 -3.152559 22 8 0 -0.129408 2.355390 -2.802258 23 8 0 -0.381551 -2.115342 -3.035067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389544 0.000000 3 C 2.399763 2.730093 0.000000 4 C 1.403454 2.401555 1.390102 0.000000 5 H 1.086715 2.149964 3.376945 2.160267 0.000000 6 H 2.159795 3.377560 2.152042 1.086630 2.483075 7 C 3.169060 2.990412 2.272062 2.847735 3.928550 8 H 3.992416 3.680883 2.516267 3.498762 4.864165 9 C 2.836624 2.271454 2.997102 3.165708 3.446496 10 H 3.478134 2.502537 3.703479 3.992597 4.099656 11 H 3.379731 3.808024 1.087436 2.140400 4.264076 12 H 2.139462 1.087549 3.808651 3.381065 2.460910 13 C 2.912975 2.559079 1.514330 2.510946 3.998622 14 H 3.855571 3.341704 2.158705 3.395672 4.936629 15 H 3.443867 3.257535 2.112238 2.950281 4.478317 16 C 2.516773 1.515326 2.559170 2.920232 3.488132 17 H 3.390388 2.157263 3.316528 3.842795 4.293715 18 H 2.984854 2.118123 3.285237 3.486672 3.838314 19 C 2.981447 2.881620 3.795561 3.469016 3.123591 20 C 3.496047 3.814447 2.861667 2.993402 3.956311 21 O 3.273416 3.658729 3.629503 3.257647 3.374201 22 O 4.375147 4.871206 3.363771 3.573242 4.798573 23 O 3.546701 3.383640 4.848949 4.334494 3.380801 6 7 8 9 10 6 H 0.000000 7 C 3.463602 0.000000 8 H 4.135310 1.081901 0.000000 9 C 3.918760 1.392804 2.216099 0.000000 10 H 4.857012 2.217078 2.687387 1.081674 0.000000 11 H 2.464714 2.660880 2.628594 3.726824 4.478720 12 H 4.263755 3.722996 4.453759 2.660961 2.601219 13 C 3.483132 2.818318 2.760625 3.195292 3.466349 14 H 4.297433 2.811227 2.346717 3.370207 3.492030 15 H 3.805189 3.863559 3.750834 4.263746 4.513426 16 C 4.006147 3.163208 3.409950 2.816569 2.765644 17 H 4.921690 3.287496 3.373300 2.776004 2.327039 18 H 4.526166 4.241564 4.461816 3.859045 3.735773 19 C 3.911634 2.317231 3.332647 1.479319 2.227716 20 C 3.140213 1.479067 2.228048 2.316529 3.330392 21 O 3.343831 2.320950 3.313973 2.320086 3.311334 22 O 3.424496 2.440519 2.825370 3.492544 4.474058 23 O 4.732079 3.493808 4.477652 2.440959 2.825682 11 12 13 14 15 11 H 0.000000 12 H 4.879250 0.000000 13 C 2.225022 3.543784 0.000000 14 H 2.505012 4.232538 1.095331 0.000000 15 H 2.593589 4.208364 1.098155 1.748671 0.000000 16 C 3.542303 2.224582 1.558509 2.207965 2.181194 17 H 4.201152 2.513834 2.205232 2.354733 2.913314 18 H 4.236513 2.582665 2.183200 2.892761 2.282220 19 C 4.469867 3.016349 4.371199 4.714159 5.368101 20 C 2.976643 4.500440 3.928830 4.072461 4.852809 21 O 4.021145 4.071224 4.626676 4.964576 5.558844 22 O 3.082785 5.631700 4.596006 4.660834 5.394470 23 O 5.597259 3.129847 5.321746 5.726136 6.278882 16 17 18 19 20 16 C 0.000000 17 H 1.095259 0.000000 18 H 1.097907 1.747494 0.000000 19 C 3.940805 4.064471 4.870455 0.000000 20 C 4.355629 4.650594 5.372517 2.283135 0.000000 21 O 4.630236 4.935033 5.581079 1.398043 1.400665 22 O 5.301882 5.652190 6.284357 3.417553 1.201664 23 O 4.619317 4.680585 5.419828 1.201985 3.418144 21 22 23 21 O 0.000000 22 O 2.275734 0.000000 23 O 2.273017 4.483884 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 -0.937175 0.729847 1.448796 2 6 0 -1.322281 1.370099 0.277216 3 6 0 -1.299504 -1.359475 0.325270 4 6 0 -0.925711 -0.673316 1.474986 5 1 0 -0.435186 1.288855 2.233950 6 1 0 -0.412002 -1.193706 2.278766 7 6 0 0.377759 -0.696975 -1.056811 8 1 0 -0.007651 -1.343460 -1.834003 9 6 0 0.385119 0.695804 -1.060549 10 1 0 0.009912 1.343861 -1.841101 11 1 0 -1.135824 -2.433357 0.275228 12 1 0 -1.179882 2.445004 0.193159 13 6 0 -2.394198 -0.798405 -0.557930 14 1 0 -2.335901 -1.228015 -1.563806 15 1 0 -3.348636 -1.146017 -0.140608 16 6 0 -2.393419 0.759432 -0.603672 17 1 0 -2.297351 1.125430 -1.631490 18 1 0 -3.361306 1.133768 -0.245248 19 6 0 1.508990 1.137768 -0.206168 20 6 0 1.503691 -1.145359 -0.208948 21 8 0 2.067089 -0.004201 0.376033 22 8 0 1.930122 -2.246640 0.013162 23 8 0 1.938315 2.237230 0.021057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235554 0.8491383 0.6478678 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 813.6584236613 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= 8.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009259 0.000302 -0.000365 Ang= 1.06 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) = -612.683361150 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000911561 -0.000086060 0.000255285 2 6 0.000511870 -0.000870633 0.000511857 3 6 -0.000064639 0.000687333 0.000480884 4 6 0.000365235 0.000096134 -0.000434483 5 1 -0.000028773 0.000051247 0.000050943 6 1 0.000029173 0.000033731 -0.000006702 7 6 0.000596494 0.000103006 -0.000606850 8 1 -0.000192732 -0.000034879 -0.000158956 9 6 0.000296981 -0.000185013 0.000244247 10 1 0.000050052 0.000106343 -0.000102655 11 1 -0.000078917 0.000066173 -0.000002955 12 1 -0.000046720 0.000011599 -0.000108611 13 6 -0.000544681 -0.000180150 0.000519937 14 1 -0.000101584 -0.000367728 -0.000073020 15 1 0.000179303 0.000132323 0.000111004 16 6 0.000167816 0.000410586 -0.000197236 17 1 -0.000120063 -0.000063321 0.000141731 18 1 -0.000118272 -0.000013022 -0.000109187 19 6 0.000204763 -0.000555523 -0.000408052 20 6 -0.000056135 -0.000071980 -0.000010946 21 8 -0.000281225 0.000853070 -0.000420394 22 8 0.000020345 -0.000036166 -0.000033888 23 8 0.000123270 -0.000087068 0.000358047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911561 RMS 0.000319370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849078 RMS 0.000169005 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02982 0.00122 0.00279 0.00669 0.01187 Eigenvalues --- 0.01355 0.01412 0.01609 0.01773 0.01829 Eigenvalues --- 0.01913 0.02261 0.02858 0.02985 0.03137 Eigenvalues --- 0.03347 0.04031 0.04059 0.04410 0.04582 Eigenvalues --- 0.04688 0.04786 0.04902 0.05203 0.06633 Eigenvalues --- 0.07212 0.07367 0.07954 0.08505 0.09279 Eigenvalues --- 0.10387 0.11008 0.11622 0.11753 0.12069 Eigenvalues --- 0.13180 0.14460 0.17432 0.18530 0.23058 Eigenvalues --- 0.23788 0.25202 0.25370 0.26394 0.27714 Eigenvalues --- 0.29139 0.32341 0.32624 0.33087 0.33674 Eigenvalues --- 0.34130 0.34383 0.35863 0.35908 0.36020 Eigenvalues --- 0.36065 0.37640 0.37830 0.40617 0.41681 Eigenvalues --- 0.43232 0.89192 0.91542 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D46 1 0.60763 0.50397 0.16533 0.14127 -0.13511 D3 D72 D73 D20 D45 1 -0.13204 -0.13180 -0.12865 0.12701 -0.12432 RFO step: Lambda0=1.170899056D-05 Lambda=-7.93129556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01647864 RMS(Int)= 0.00013211 Iteration 2 RMS(Cart)= 0.00017216 RMS(Int)= 0.00003339 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 0.00054 0.00000 0.00321 0.00322 2.62908 R2 2.65214 0.00032 0.00000 -0.00071 -0.00069 2.65146 R3 2.05359 -0.00004 0.00000 -0.00004 -0.00004 2.05356 R4 4.29243 0.00068 0.00000 -0.00937 -0.00939 4.28304 R5 2.05517 0.00000 0.00000 -0.00011 -0.00011 2.05506 R6 2.86355 -0.00002 0.00000 -0.00035 -0.00037 2.86318 R7 2.62691 0.00014 0.00000 0.00203 0.00204 2.62895 R8 4.29357 0.00069 0.00000 -0.00277 -0.00276 4.29081 R9 2.05496 0.00005 0.00000 0.00009 0.00009 2.05505 R10 2.86167 0.00042 0.00000 0.00129 0.00131 2.86298 R11 2.05343 0.00001 0.00000 0.00008 0.00008 2.05352 R12 2.04450 -0.00023 0.00000 -0.00047 -0.00047 2.04403 R13 2.63202 0.00020 0.00000 0.00222 0.00219 2.63421 R14 2.79503 0.00016 0.00000 0.00052 0.00052 2.79555 R15 2.04407 -0.00009 0.00000 0.00001 0.00001 2.04408 R16 2.79551 0.00022 0.00000 0.00068 0.00068 2.79618 R17 2.06988 -0.00024 0.00000 -0.00038 -0.00038 2.06949 R18 2.07521 0.00002 0.00000 -0.00020 -0.00020 2.07501 R19 2.94516 -0.00003 0.00000 -0.00097 -0.00098 2.94418 R20 2.06974 -0.00006 0.00000 -0.00021 -0.00021 2.06953 R21 2.07474 0.00000 0.00000 0.00022 0.00022 2.07496 R22 2.64192 0.00085 0.00000 0.00313 0.00314 2.64506 R23 2.27142 -0.00010 0.00000 -0.00047 -0.00047 2.27096 R24 2.64687 0.00004 0.00000 -0.00082 -0.00080 2.64607 R25 2.27082 -0.00002 0.00000 0.00012 0.00012 2.27094 A1 2.06993 -0.00011 0.00000 -0.00159 -0.00164 2.06830 A2 2.09460 0.00009 0.00000 0.00136 0.00138 2.09598 A3 2.09098 0.00000 0.00000 -0.00030 -0.00028 2.09070 A4 1.72284 -0.00010 0.00000 0.00372 0.00374 1.72658 A5 2.07634 0.00005 0.00000 -0.00008 -0.00010 2.07625 A6 2.09480 -0.00025 0.00000 -0.00698 -0.00704 2.08777 A7 1.72082 0.00000 0.00000 0.00058 0.00060 1.72142 A8 1.64019 0.00024 0.00000 0.00708 0.00704 1.64724 A9 2.03301 0.00014 0.00000 0.00227 0.00227 2.03528 A10 1.73217 -0.00021 0.00000 -0.00545 -0.00546 1.72671 A11 2.07720 0.00003 0.00000 -0.00093 -0.00092 2.07628 A12 2.08733 -0.00022 0.00000 0.00065 0.00062 2.08796 A13 1.72019 -0.00004 0.00000 0.00174 0.00176 1.72196 A14 1.64169 0.00032 0.00000 0.00326 0.00324 1.64493 A15 2.03517 0.00016 0.00000 0.00058 0.00060 2.03576 A16 2.06675 0.00017 0.00000 0.00181 0.00177 2.06852 A17 2.09032 -0.00004 0.00000 0.00018 0.00019 2.09052 A18 2.09731 -0.00010 0.00000 -0.00147 -0.00145 2.09586 A19 1.57056 -0.00008 0.00000 -0.00281 -0.00279 1.56777 A20 1.87246 0.00000 0.00000 -0.00322 -0.00333 1.86913 A21 1.69599 0.00008 0.00000 0.01010 0.01018 1.70617 A22 2.21116 -0.00006 0.00000 -0.00013 -0.00012 2.21104 A23 2.09650 -0.00001 0.00000 -0.00144 -0.00144 2.09506 A24 1.87618 0.00008 0.00000 0.00014 0.00013 1.87632 A25 1.86638 0.00004 0.00000 0.00455 0.00444 1.87082 A26 1.55720 0.00000 0.00000 0.00887 0.00893 1.56612 A27 1.71351 0.00010 0.00000 -0.00560 -0.00556 1.70795 A28 2.21332 -0.00004 0.00000 -0.00212 -0.00217 2.21115 A29 1.87677 -0.00003 0.00000 -0.00077 -0.00076 1.87601 A30 2.09590 0.00001 0.00000 -0.00139 -0.00139 2.09451 A31 1.93029 0.00016 0.00000 -0.00118 -0.00114 1.92916 A32 1.86436 0.00002 0.00000 0.00312 0.00314 1.86750 A33 1.96828 -0.00003 0.00000 0.00009 -0.00003 1.96826 A34 1.84532 -0.00003 0.00000 -0.00073 -0.00075 1.84458 A35 1.94450 -0.00027 0.00000 -0.00350 -0.00349 1.94102 A36 1.90497 0.00017 0.00000 0.00253 0.00258 1.90755 A37 1.96721 0.00027 0.00000 0.00144 0.00128 1.96849 A38 1.92715 -0.00003 0.00000 0.00204 0.00208 1.92923 A39 1.87128 -0.00020 0.00000 -0.00399 -0.00394 1.86734 A40 1.94079 -0.00011 0.00000 0.00005 0.00008 1.94086 A41 1.90793 0.00001 0.00000 -0.00034 -0.00028 1.90765 A42 1.84393 0.00003 0.00000 0.00056 0.00054 1.84447 A43 1.87523 -0.00002 0.00000 0.00007 0.00005 1.87528 A44 2.28341 -0.00042 0.00000 -0.00133 -0.00131 2.28210 A45 2.12451 0.00044 0.00000 0.00124 0.00126 2.12577 A46 1.87405 0.00015 0.00000 0.00105 0.00104 1.87508 A47 2.28356 -0.00005 0.00000 -0.00087 -0.00086 2.28270 A48 2.12555 -0.00011 0.00000 -0.00018 -0.00018 2.12537 A49 1.90816 -0.00018 0.00000 -0.00071 -0.00071 1.90745 D1 -1.13743 0.00007 0.00000 0.00400 0.00405 -1.13338 D2 -2.96881 0.00011 0.00000 0.00106 0.00107 -2.96773 D3 0.60376 0.00023 0.00000 0.01287 0.01283 0.61659 D4 1.75317 -0.00006 0.00000 0.00159 0.00163 1.75480 D5 -0.07821 -0.00002 0.00000 -0.00135 -0.00135 -0.07956 D6 -2.78882 0.00010 0.00000 0.01046 0.01040 -2.77842 D7 0.00111 -0.00019 0.00000 -0.00084 -0.00086 0.00025 D8 2.88767 -0.00010 0.00000 0.00119 0.00118 2.88886 D9 -2.89003 -0.00007 0.00000 0.00132 0.00132 -2.88871 D10 -0.00346 0.00002 0.00000 0.00336 0.00336 -0.00010 D11 1.00656 -0.00006 0.00000 -0.02017 -0.02019 0.98638 D12 -3.03415 -0.00008 0.00000 -0.01805 -0.01803 -3.05219 D13 -0.93450 -0.00007 0.00000 -0.01843 -0.01843 -0.95293 D14 3.12265 -0.00003 0.00000 -0.01909 -0.01911 3.10354 D15 -0.91807 -0.00005 0.00000 -0.01698 -0.01696 -0.93502 D16 1.18158 -0.00004 0.00000 -0.01736 -0.01735 1.16423 D17 -1.10882 0.00017 0.00000 -0.01522 -0.01521 -1.12403 D18 1.13365 0.00014 0.00000 -0.01310 -0.01306 1.12059 D19 -3.04989 0.00016 0.00000 -0.01348 -0.01345 -3.06334 D20 -0.55602 -0.00010 0.00000 -0.02812 -0.02811 -0.58413 D21 -2.73832 -0.00015 0.00000 -0.03083 -0.03078 -2.76910 D22 1.54429 -0.00006 0.00000 -0.03033 -0.03031 1.51398 D23 1.23200 -0.00013 0.00000 -0.02084 -0.02091 1.21109 D24 -0.95029 -0.00017 0.00000 -0.02355 -0.02359 -0.97388 D25 -2.95088 -0.00008 0.00000 -0.02306 -0.02311 -2.97399 D26 3.00622 0.00003 0.00000 -0.01610 -0.01612 2.99010 D27 0.82392 -0.00002 0.00000 -0.01881 -0.01880 0.80512 D28 -1.17666 0.00007 0.00000 -0.01831 -0.01832 -1.19498 D29 1.12627 0.00021 0.00000 0.00431 0.00429 1.13055 D30 -1.75925 0.00011 0.00000 0.00202 0.00199 -1.75725 D31 2.96292 0.00004 0.00000 0.00270 0.00271 2.96563 D32 0.07741 -0.00006 0.00000 0.00041 0.00042 0.07782 D33 -0.62043 0.00001 0.00000 0.00360 0.00361 -0.61682 D34 2.77724 -0.00009 0.00000 0.00130 0.00132 2.77856 D35 3.07643 -0.00003 0.00000 -0.01865 -0.01863 3.05781 D36 -0.95996 -0.00013 0.00000 -0.02071 -0.02067 -0.98064 D37 0.97538 -0.00001 0.00000 -0.01752 -0.01751 0.95787 D38 0.95708 0.00000 0.00000 -0.01666 -0.01665 0.94042 D39 -3.07932 -0.00009 0.00000 -0.01871 -0.01870 -3.09802 D40 -1.14398 0.00002 0.00000 -0.01553 -0.01554 -1.15951 D41 -1.09705 -0.00022 0.00000 -0.01821 -0.01823 -1.11528 D42 1.14973 -0.00031 0.00000 -0.02026 -0.02027 1.12946 D43 3.08508 -0.00020 0.00000 -0.01708 -0.01711 3.06797 D44 2.79328 -0.00012 0.00000 -0.02485 -0.02485 2.76843 D45 -1.48990 -0.00006 0.00000 -0.02458 -0.02458 -1.51447 D46 0.60281 0.00014 0.00000 -0.01935 -0.01933 0.58349 D47 0.99494 -0.00003 0.00000 -0.02056 -0.02054 0.97440 D48 2.99495 0.00003 0.00000 -0.02030 -0.02027 2.97469 D49 -1.19552 0.00024 0.00000 -0.01507 -0.01502 -1.21054 D50 -0.77973 -0.00018 0.00000 -0.02435 -0.02435 -0.80408 D51 1.22028 -0.00012 0.00000 -0.02408 -0.02407 1.19621 D52 -2.97019 0.00008 0.00000 -0.01885 -0.01883 -2.98902 D53 -0.02536 0.00008 0.00000 0.02243 0.02246 -0.00289 D54 -1.80788 0.00006 0.00000 0.00781 0.00786 -1.80002 D55 1.80030 0.00020 0.00000 0.01770 0.01772 1.81802 D56 1.77910 -0.00005 0.00000 0.01589 0.01588 1.79498 D57 -0.00343 -0.00007 0.00000 0.00127 0.00128 -0.00215 D58 -2.67843 0.00006 0.00000 0.01115 0.01114 -2.66729 D59 -1.83359 -0.00004 0.00000 0.01234 0.01234 -1.82125 D60 2.66707 -0.00006 0.00000 -0.00229 -0.00226 2.66481 D61 -0.00793 0.00008 0.00000 0.00760 0.00760 -0.00033 D62 -1.83050 -0.00007 0.00000 -0.00570 -0.00563 -1.83613 D63 1.30200 -0.00002 0.00000 -0.00581 -0.00575 1.29625 D64 2.80909 -0.00002 0.00000 -0.00814 -0.00813 2.80096 D65 -0.34160 0.00002 0.00000 -0.00825 -0.00825 -0.34985 D66 0.10178 -0.00001 0.00000 -0.00525 -0.00526 0.09652 D67 -3.04891 0.00003 0.00000 -0.00536 -0.00538 -3.05429 D68 1.84385 -0.00001 0.00000 -0.00469 -0.00477 1.83908 D69 -1.29024 0.00002 0.00000 -0.00301 -0.00308 -1.29332 D70 -0.08881 -0.00008 0.00000 -0.00722 -0.00720 -0.09601 D71 3.06029 -0.00005 0.00000 -0.00554 -0.00551 3.05477 D72 -2.80112 0.00006 0.00000 0.00213 0.00214 -2.79898 D73 0.34798 0.00008 0.00000 0.00381 0.00383 0.35180 D74 -0.02872 -0.00008 0.00000 0.02918 0.02920 0.00049 D75 2.14612 0.00001 0.00000 0.03301 0.03300 2.17912 D76 -2.10784 -0.00001 0.00000 0.03352 0.03353 -2.07431 D77 -2.21147 -0.00005 0.00000 0.03344 0.03347 -2.17800 D78 -0.03663 0.00004 0.00000 0.03727 0.03727 0.00064 D79 1.99259 0.00002 0.00000 0.03778 0.03780 2.03039 D80 2.04043 0.00003 0.00000 0.03483 0.03485 2.07528 D81 -2.06792 0.00013 0.00000 0.03866 0.03864 -2.02927 D82 -0.03869 0.00011 0.00000 0.03917 0.03917 0.00048 D83 0.15514 0.00006 0.00000 0.00387 0.00385 0.15899 D84 -2.99313 0.00003 0.00000 0.00236 0.00233 -2.99079 D85 -0.15994 -0.00002 0.00000 0.00074 0.00076 -0.15918 D86 2.98974 -0.00005 0.00000 0.00084 0.00087 2.99061 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.070061 0.001800 NO RMS Displacement 0.016484 0.001200 NO Predicted change in Energy=-3.493486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522782 -0.598376 -0.650121 2 6 0 -1.556635 -1.332596 0.030360 3 6 0 -1.444425 1.393801 0.147530 4 6 0 -2.465142 0.802229 -0.589738 5 1 0 -3.149891 -1.081290 -1.394725 6 1 0 -3.047878 1.396955 -1.288008 7 6 0 0.330092 0.701268 -1.088231 8 1 0 0.989267 1.292449 -0.466966 9 6 0 0.268900 -0.690015 -1.149249 10 1 0 0.872580 -1.388801 -0.585952 11 1 0 -1.290908 2.467395 0.067213 12 1 0 -1.492501 -2.404615 -0.140813 13 6 0 -0.959584 0.731628 1.421012 14 1 0 0.048969 1.076011 1.673061 15 1 0 -1.606472 1.086998 2.234005 16 6 0 -1.023960 -0.823604 1.354295 17 1 0 -0.048223 -1.270174 1.573068 18 1 0 -1.701180 -1.192660 2.135848 19 6 0 -0.222110 -1.054820 -2.496568 20 6 0 -0.121274 1.224321 -2.396337 21 8 0 -0.559664 0.132791 -3.155972 22 8 0 -0.157158 2.347274 -2.822759 23 8 0 -0.355050 -2.128920 -3.018884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391249 0.000000 3 C 2.401638 2.731219 0.000000 4 C 1.403090 2.401538 1.391181 0.000000 5 H 1.086695 2.152320 3.378348 2.159752 0.000000 6 H 2.159623 3.378217 2.152172 1.086675 2.482639 7 C 3.165423 2.991252 2.270599 2.841130 3.921955 8 H 3.992900 3.690503 2.512118 3.491179 4.860864 9 C 2.837431 2.266488 2.993227 3.164621 3.449853 10 H 3.486742 2.506808 3.694507 3.992620 4.114480 11 H 3.380981 3.809449 1.087485 2.140838 4.264533 12 H 2.140881 1.087491 3.809648 3.381037 2.463823 13 C 2.915834 2.559571 1.515024 2.512928 4.001560 14 H 3.848979 3.328336 2.158346 3.393518 4.929296 15 H 3.463854 3.273067 2.115127 2.965119 4.500143 16 C 2.512941 1.515130 2.559288 2.915407 3.484693 17 H 3.393718 2.158506 3.328407 3.848906 4.296953 18 H 2.964764 2.115078 3.272477 3.462952 3.817867 19 C 2.985096 2.871146 3.805398 3.480779 3.128363 20 C 3.484068 3.806172 2.872405 2.989260 3.935935 21 O 3.266148 3.646097 3.645007 3.265662 3.359354 22 O 4.358140 4.862126 3.374728 3.563753 4.769778 23 O 3.557058 3.372807 4.860296 4.352570 3.398022 6 7 8 9 10 6 H 0.000000 7 C 3.454645 0.000000 8 H 4.121113 1.081655 0.000000 9 C 3.921188 1.393963 2.216890 0.000000 10 H 4.860382 2.216972 2.686424 1.081682 0.000000 11 H 2.463617 2.661184 2.620123 3.725858 4.469626 12 H 4.264645 3.723702 4.464732 2.656941 2.612209 13 C 3.484598 2.821433 2.770740 3.183784 3.446875 14 H 4.296672 2.800749 2.347492 3.336562 3.443367 15 H 3.818154 3.864754 3.751708 4.256900 4.497492 16 C 4.001111 3.181921 3.442056 2.820827 2.771438 17 H 4.929225 3.333499 3.435863 2.801457 2.350174 18 H 4.499166 4.255316 4.493207 3.863383 3.751121 19 C 3.931511 2.317797 3.331125 1.479677 2.227183 20 C 3.134199 1.479343 2.227199 2.317788 3.330712 21 O 3.358364 2.321720 3.312816 2.321737 3.312336 22 O 3.408053 2.440356 2.824307 3.493892 4.474587 23 O 4.762252 3.493823 4.474957 2.440348 2.823829 11 12 13 14 15 11 H 0.000000 12 H 4.880614 0.000000 13 C 2.226080 3.543912 0.000000 14 H 2.511964 4.216755 1.095129 0.000000 15 H 2.588448 4.224229 1.098048 1.747931 0.000000 16 C 3.543799 2.225864 1.557993 2.204842 2.182569 17 H 4.216786 2.512027 2.204747 2.350325 2.901936 18 H 4.224165 2.587579 2.182622 2.902423 2.283734 19 C 4.485677 2.997569 4.368374 4.690387 5.374212 20 C 2.997058 4.487407 3.939246 4.075656 4.864641 21 O 4.046482 4.049666 4.633284 4.957787 5.572985 22 O 3.106728 5.617511 4.611268 4.676643 5.409221 23 O 5.614796 3.106943 5.316095 5.696416 6.284984 16 17 18 19 20 16 C 0.000000 17 H 1.095148 0.000000 18 H 1.098023 1.747854 0.000000 19 C 3.940249 4.079038 4.864763 0.000000 20 C 4.367616 4.688711 5.373881 2.283571 0.000000 21 O 4.633871 4.959203 5.573440 1.399706 1.400239 22 O 5.315411 5.693952 6.285135 3.418313 1.201727 23 O 4.612589 4.681624 5.409243 1.201739 3.418543 21 22 23 21 O 0.000000 22 O 2.275297 0.000000 23 O 2.275081 4.484856 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 -0.931175 0.705392 1.458511 2 6 0 -1.310689 1.365852 0.294323 3 6 0 -1.309896 -1.365355 0.302464 4 6 0 -0.930949 -0.697692 1.462641 5 1 0 -0.423783 1.247676 2.251851 6 1 0 -0.423258 -1.234952 2.259173 7 6 0 0.381565 -0.697494 -1.057146 8 1 0 0.004521 -1.343806 -1.838232 9 6 0 0.381147 0.696469 -1.057189 10 1 0 0.005417 1.342618 -1.839081 11 1 0 -1.156167 -2.440064 0.239283 12 1 0 -1.159200 2.440530 0.225355 13 6 0 -2.397320 -0.781837 -0.576349 14 1 0 -2.324496 -1.180874 -1.593587 15 1 0 -3.356540 -1.143988 -0.183343 16 6 0 -2.397999 0.776150 -0.580679 17 1 0 -2.326167 1.169442 -1.600243 18 1 0 -3.357292 1.139738 -0.189252 19 6 0 1.507439 1.141468 -0.206962 20 6 0 1.508040 -1.142103 -0.207539 21 8 0 2.068905 0.000009 0.376994 22 8 0 1.936212 -2.242521 0.015842 23 8 0 1.934381 2.242335 0.016617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241178 0.8483980 0.6470664 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 813.4832447096 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003882 -0.000154 0.000097 Ang= -0.45 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) = -612.683395306 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000094206 -0.000006012 0.000132633 2 6 -0.000000290 -0.000001458 -0.000022224 3 6 -0.000027845 -0.000038053 -0.000019165 4 6 0.000017920 0.000048594 0.000016961 5 1 -0.000000732 0.000015633 0.000035474 6 1 -0.000005260 -0.000006205 0.000010374 7 6 0.000041382 -0.000068093 -0.000085066 8 1 -0.000039560 0.000016008 0.000010127 9 6 0.000049996 0.000034691 -0.000040513 10 1 0.000017450 0.000027680 0.000004713 11 1 0.000017042 -0.000001359 0.000018104 12 1 0.000002816 0.000001630 -0.000010129 13 6 -0.000020484 0.000100868 0.000018198 14 1 -0.000005976 -0.000009606 -0.000003261 15 1 0.000016188 0.000016841 -0.000007371 16 6 -0.000014835 -0.000106660 0.000009926 17 1 0.000006135 0.000003951 -0.000032365 18 1 0.000006512 -0.000009524 -0.000006268 19 6 0.000049460 -0.000053727 0.000027270 20 6 -0.000039969 0.000013985 0.000019059 21 8 -0.000022953 0.000046867 -0.000022535 22 8 0.000032771 0.000002089 -0.000019071 23 8 0.000014440 -0.000028140 -0.000034872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132633 RMS 0.000037430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119072 RMS 0.000023685 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02987 0.00123 0.00277 0.00640 0.01187 Eigenvalues --- 0.01366 0.01411 0.01611 0.01757 0.01837 Eigenvalues --- 0.01921 0.02260 0.02865 0.02981 0.03127 Eigenvalues --- 0.03347 0.04031 0.04058 0.04410 0.04581 Eigenvalues --- 0.04678 0.04780 0.04891 0.05198 0.06623 Eigenvalues --- 0.07207 0.07366 0.07821 0.08493 0.09272 Eigenvalues --- 0.10382 0.10666 0.11638 0.11753 0.12064 Eigenvalues --- 0.13090 0.14457 0.17426 0.18453 0.23018 Eigenvalues --- 0.23811 0.25201 0.25378 0.26377 0.27703 Eigenvalues --- 0.29142 0.32335 0.32624 0.33086 0.33679 Eigenvalues --- 0.34130 0.34383 0.35861 0.35908 0.36017 Eigenvalues --- 0.36060 0.37640 0.37830 0.40605 0.41676 Eigenvalues --- 0.43220 0.89191 0.91542 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D72 1 0.60669 0.50720 0.16813 0.14004 -0.13454 D46 D73 D3 D20 D45 1 -0.13327 -0.13254 -0.13129 0.12700 -0.12206 RFO step: Lambda0=7.514193701D-08 Lambda=-1.35331923D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179132 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00001 0.00000 -0.00006 -0.00006 2.62902 R2 2.65146 0.00002 0.00000 -0.00006 -0.00006 2.65140 R3 2.05356 -0.00003 0.00000 -0.00002 -0.00002 2.05354 R4 4.28304 0.00012 0.00000 0.00212 0.00212 4.28517 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86318 -0.00005 0.00000 -0.00008 -0.00008 2.86310 R7 2.62895 -0.00003 0.00000 0.00009 0.00009 2.62904 R8 4.29081 0.00007 0.00000 -0.00291 -0.00291 4.28790 R9 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R10 2.86298 -0.00003 0.00000 0.00004 0.00004 2.86302 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 2.04403 -0.00001 0.00000 0.00002 0.00002 2.04405 R13 2.63421 -0.00001 0.00000 -0.00003 -0.00003 2.63418 R14 2.79555 0.00000 0.00000 0.00020 0.00020 2.79575 R15 2.04408 0.00000 0.00000 -0.00002 -0.00002 2.04406 R16 2.79618 0.00001 0.00000 -0.00029 -0.00029 2.79589 R17 2.06949 -0.00002 0.00000 -0.00003 -0.00003 2.06947 R18 2.07501 -0.00001 0.00000 -0.00005 -0.00005 2.07496 R19 2.94418 0.00006 0.00000 0.00046 0.00046 2.94464 R20 2.06953 -0.00001 0.00000 -0.00006 -0.00006 2.06947 R21 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R22 2.64506 0.00005 0.00000 0.00047 0.00047 2.64553 R23 2.27096 0.00004 0.00000 -0.00001 -0.00001 2.27095 R24 2.64607 -0.00001 0.00000 -0.00024 -0.00024 2.64582 R25 2.27094 0.00001 0.00000 0.00001 0.00001 2.27094 A1 2.06830 0.00000 0.00000 0.00003 0.00003 2.06832 A2 2.09598 0.00000 0.00000 0.00007 0.00007 2.09605 A3 2.09070 -0.00001 0.00000 -0.00006 -0.00006 2.09064 A4 1.72658 0.00006 0.00000 0.00070 0.00070 1.72728 A5 2.07625 0.00002 0.00000 0.00007 0.00007 2.07631 A6 2.08777 -0.00003 0.00000 -0.00024 -0.00024 2.08753 A7 1.72142 -0.00001 0.00000 0.00010 0.00010 1.72152 A8 1.64724 -0.00002 0.00000 -0.00069 -0.00069 1.64655 A9 2.03528 0.00000 0.00000 0.00011 0.00011 2.03539 A10 1.72671 0.00005 0.00000 0.00040 0.00040 1.72711 A11 2.07628 0.00001 0.00000 0.00005 0.00005 2.07633 A12 2.08796 -0.00001 0.00000 -0.00014 -0.00014 2.08781 A13 1.72196 -0.00001 0.00000 -0.00030 -0.00030 1.72166 A14 1.64493 -0.00002 0.00000 0.00071 0.00071 1.64564 A15 2.03576 -0.00001 0.00000 -0.00027 -0.00027 2.03550 A16 2.06852 0.00000 0.00000 -0.00010 -0.00010 2.06842 A17 2.09052 -0.00001 0.00000 0.00002 0.00002 2.09053 A18 2.09586 0.00001 0.00000 0.00008 0.00008 2.09594 A19 1.56777 -0.00004 0.00000 -0.00083 -0.00083 1.56694 A20 1.86913 0.00002 0.00000 0.00047 0.00047 1.86960 A21 1.70617 0.00003 0.00000 0.00139 0.00139 1.70755 A22 2.21104 0.00001 0.00000 -0.00017 -0.00017 2.21087 A23 2.09506 -0.00002 0.00000 -0.00015 -0.00015 2.09491 A24 1.87632 0.00000 0.00000 -0.00008 -0.00008 1.87624 A25 1.87082 -0.00003 0.00000 -0.00045 -0.00045 1.87037 A26 1.56612 0.00000 0.00000 0.00039 0.00039 1.56652 A27 1.70795 0.00005 0.00000 -0.00027 -0.00027 1.70768 A28 2.21115 0.00000 0.00000 -0.00025 -0.00025 2.21091 A29 1.87601 0.00000 0.00000 0.00016 0.00016 1.87616 A30 2.09451 -0.00002 0.00000 0.00023 0.00023 2.09475 A31 1.92916 0.00001 0.00000 0.00000 0.00000 1.92916 A32 1.86750 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A33 1.96826 -0.00001 0.00000 -0.00005 -0.00005 1.96820 A34 1.84458 0.00000 0.00000 0.00006 0.00006 1.84463 A35 1.94102 -0.00001 0.00000 -0.00010 -0.00010 1.94092 A36 1.90755 0.00002 0.00000 0.00013 0.00013 1.90768 A37 1.96849 0.00000 0.00000 -0.00020 -0.00020 1.96829 A38 1.92923 -0.00001 0.00000 0.00001 0.00001 1.92924 A39 1.86734 -0.00001 0.00000 0.00000 0.00000 1.86733 A40 1.94086 0.00000 0.00000 -0.00006 -0.00006 1.94081 A41 1.90765 0.00001 0.00000 0.00007 0.00007 1.90772 A42 1.84447 0.00001 0.00000 0.00021 0.00021 1.84468 A43 1.87528 -0.00001 0.00000 -0.00015 -0.00015 1.87513 A44 2.28210 0.00001 0.00000 0.00029 0.00029 2.28239 A45 2.12577 0.00000 0.00000 -0.00014 -0.00014 2.12562 A46 1.87508 0.00001 0.00000 0.00001 0.00001 1.87509 A47 2.28270 -0.00001 0.00000 -0.00016 -0.00016 2.28253 A48 2.12537 0.00000 0.00000 0.00016 0.00016 2.12553 A49 1.90745 -0.00001 0.00000 -0.00003 -0.00003 1.90743 D1 -1.13338 0.00005 0.00000 0.00126 0.00126 -1.13212 D2 -2.96773 0.00002 0.00000 0.00069 0.00069 -2.96705 D3 0.61659 0.00005 0.00000 0.00081 0.00081 0.61740 D4 1.75480 0.00002 0.00000 0.00139 0.00140 1.75619 D5 -0.07956 -0.00001 0.00000 0.00082 0.00082 -0.07874 D6 -2.77842 0.00002 0.00000 0.00095 0.00095 -2.77747 D7 0.00025 -0.00003 0.00000 0.00010 0.00010 0.00035 D8 2.88886 -0.00002 0.00000 0.00012 0.00012 2.88897 D9 -2.88871 0.00000 0.00000 -0.00005 -0.00005 -2.88876 D10 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D11 0.98638 -0.00004 0.00000 -0.00287 -0.00287 0.98351 D12 -3.05219 -0.00005 0.00000 -0.00309 -0.00309 -3.05528 D13 -0.95293 -0.00006 0.00000 -0.00281 -0.00281 -0.95574 D14 3.10354 -0.00001 0.00000 -0.00258 -0.00258 3.10096 D15 -0.93502 -0.00001 0.00000 -0.00280 -0.00280 -0.93782 D16 1.16423 -0.00002 0.00000 -0.00252 -0.00252 1.16171 D17 -1.12403 -0.00002 0.00000 -0.00260 -0.00260 -1.12663 D18 1.12059 -0.00002 0.00000 -0.00282 -0.00282 1.11777 D19 -3.06334 -0.00003 0.00000 -0.00254 -0.00254 -3.06588 D20 -0.58413 -0.00003 0.00000 -0.00118 -0.00118 -0.58531 D21 -2.76910 -0.00002 0.00000 -0.00096 -0.00096 -2.77006 D22 1.51398 -0.00002 0.00000 -0.00121 -0.00121 1.51277 D23 1.21109 0.00002 0.00000 -0.00082 -0.00082 1.21027 D24 -0.97388 0.00002 0.00000 -0.00060 -0.00060 -0.97448 D25 -2.97399 0.00003 0.00000 -0.00085 -0.00085 -2.97484 D26 2.99010 0.00000 0.00000 -0.00105 -0.00105 2.98904 D27 0.80512 0.00000 0.00000 -0.00083 -0.00083 0.80429 D28 -1.19498 0.00001 0.00000 -0.00109 -0.00109 -1.19607 D29 1.13055 -0.00001 0.00000 0.00054 0.00054 1.13109 D30 -1.75725 -0.00001 0.00000 0.00054 0.00054 -1.75672 D31 2.96563 0.00001 0.00000 0.00045 0.00045 2.96608 D32 0.07782 0.00001 0.00000 0.00045 0.00045 0.07827 D33 -0.61682 -0.00002 0.00000 -0.00051 -0.00051 -0.61733 D34 2.77856 -0.00002 0.00000 -0.00051 -0.00051 2.77805 D35 3.05781 0.00001 0.00000 -0.00203 -0.00203 3.05577 D36 -0.98064 0.00001 0.00000 -0.00242 -0.00243 -0.98306 D37 0.95787 0.00003 0.00000 -0.00186 -0.00186 0.95601 D38 0.94042 -0.00001 0.00000 -0.00211 -0.00211 0.93831 D39 -3.09802 -0.00001 0.00000 -0.00251 -0.00251 -3.10053 D40 -1.15951 0.00001 0.00000 -0.00194 -0.00194 -1.16145 D41 -1.11528 0.00001 0.00000 -0.00194 -0.00194 -1.11723 D42 1.12946 0.00001 0.00000 -0.00233 -0.00234 1.12713 D43 3.06797 0.00003 0.00000 -0.00177 -0.00177 3.06620 D44 2.76843 0.00002 0.00000 -0.00017 -0.00017 2.76826 D45 -1.51447 0.00002 0.00000 -0.00011 -0.00011 -1.51458 D46 0.58349 0.00003 0.00000 0.00001 0.00001 0.58349 D47 0.97440 -0.00002 0.00000 -0.00103 -0.00103 0.97337 D48 2.97469 -0.00003 0.00000 -0.00098 -0.00098 2.97371 D49 -1.21054 -0.00001 0.00000 -0.00086 -0.00086 -1.21140 D50 -0.80408 0.00000 0.00000 -0.00102 -0.00102 -0.80510 D51 1.19621 0.00000 0.00000 -0.00097 -0.00096 1.19525 D52 -2.98902 0.00001 0.00000 -0.00085 -0.00085 -2.98987 D53 -0.00289 0.00001 0.00000 0.00276 0.00276 -0.00013 D54 -1.80002 0.00002 0.00000 0.00273 0.00274 -1.79729 D55 1.81802 0.00005 0.00000 0.00233 0.00233 1.82036 D56 1.79498 -0.00003 0.00000 0.00196 0.00196 1.79694 D57 -0.00215 -0.00001 0.00000 0.00193 0.00193 -0.00022 D58 -2.66729 0.00002 0.00000 0.00153 0.00153 -2.66576 D59 -1.82125 -0.00004 0.00000 0.00105 0.00105 -1.82020 D60 2.66481 -0.00002 0.00000 0.00102 0.00102 2.66583 D61 -0.00033 0.00001 0.00000 0.00062 0.00062 0.00029 D62 -1.83613 -0.00004 0.00000 -0.00123 -0.00122 -1.83736 D63 1.29625 0.00000 0.00000 -0.00103 -0.00103 1.29522 D64 2.80096 -0.00001 0.00000 -0.00105 -0.00105 2.79991 D65 -0.34985 0.00003 0.00000 -0.00086 -0.00086 -0.35070 D66 0.09652 0.00000 0.00000 -0.00020 -0.00020 0.09632 D67 -3.05429 0.00003 0.00000 -0.00001 -0.00001 -3.05430 D68 1.83908 -0.00002 0.00000 -0.00136 -0.00136 1.83772 D69 -1.29332 -0.00003 0.00000 -0.00187 -0.00187 -1.29520 D70 -0.09601 -0.00001 0.00000 -0.00080 -0.00080 -0.09681 D71 3.05477 -0.00002 0.00000 -0.00131 -0.00131 3.05346 D72 -2.79898 0.00001 0.00000 -0.00102 -0.00102 -2.80000 D73 0.35180 0.00000 0.00000 -0.00153 -0.00153 0.35027 D74 0.00049 0.00000 0.00000 0.00075 0.00075 0.00123 D75 2.17912 -0.00001 0.00000 0.00056 0.00056 2.17968 D76 -2.07431 0.00000 0.00000 0.00083 0.00083 -2.07348 D77 -2.17800 0.00000 0.00000 0.00087 0.00087 -2.17713 D78 0.00064 -0.00001 0.00000 0.00068 0.00068 0.00132 D79 2.03039 0.00001 0.00000 0.00095 0.00095 2.03134 D80 2.07528 0.00000 0.00000 0.00078 0.00078 2.07605 D81 -2.02927 -0.00001 0.00000 0.00059 0.00059 -2.02868 D82 0.00048 0.00000 0.00000 0.00086 0.00086 0.00134 D83 0.15899 0.00000 0.00000 0.00068 0.00068 0.15967 D84 -2.99079 0.00001 0.00000 0.00114 0.00114 -2.98965 D85 -0.15918 0.00000 0.00000 -0.00031 -0.00031 -0.15949 D86 2.99061 -0.00003 0.00000 -0.00048 -0.00048 2.99013 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010586 0.001800 NO RMS Displacement 0.001791 0.001200 NO Predicted change in Energy=-6.391095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523825 -0.597254 -0.649752 2 6 0 -1.557760 -1.332408 0.029768 3 6 0 -1.443433 1.393741 0.147920 4 6 0 -2.465200 0.803256 -0.588857 5 1 0 -3.151882 -1.079384 -1.394049 6 1 0 -3.048074 1.398667 -1.286424 7 6 0 0.328885 0.702336 -1.088800 8 1 0 0.987653 1.294801 -0.468311 9 6 0 0.269649 -0.689065 -1.148685 10 1 0 0.873626 -1.386334 -0.583854 11 1 0 -1.289395 2.467320 0.068335 12 1 0 -1.494008 -2.404301 -0.142328 13 6 0 -0.958697 0.730796 1.421065 14 1 0 0.050408 1.073894 1.672594 15 1 0 -1.604728 1.086820 2.234420 16 6 0 -1.024844 -0.824591 1.354007 17 1 0 -0.049635 -1.272245 1.572767 18 1 0 -1.702744 -1.193097 2.135223 19 6 0 -0.219519 -1.055878 -2.495962 20 6 0 -0.122827 1.223602 -2.397620 21 8 0 -0.559135 0.130839 -3.156444 22 8 0 -0.160096 2.346189 -2.824901 23 8 0 -0.349448 -2.130457 -3.018041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391215 0.000000 3 C 2.401581 2.731102 0.000000 4 C 1.403059 2.401501 1.391230 0.000000 5 H 1.086684 2.152325 3.378286 2.159676 0.000000 6 H 2.159604 3.378190 2.152264 1.086672 2.482558 7 C 3.165384 2.991790 2.269059 2.840252 3.922173 8 H 3.992904 3.691807 2.509922 3.489748 4.861019 9 C 2.839165 2.267612 2.992309 3.165411 3.452452 10 H 3.488505 2.508202 3.692299 3.992755 4.117688 11 H 3.380989 3.809388 1.087489 2.140917 4.264568 12 H 2.140893 1.087491 3.809452 3.380980 2.463891 13 C 2.915755 2.559570 1.515046 2.512885 4.001460 14 H 3.848728 3.327968 2.158355 3.393477 4.929054 15 H 3.464000 3.273433 2.115112 2.965083 4.500213 16 C 2.512703 1.515086 2.559465 2.915344 3.484397 17 H 3.393645 2.158451 3.328716 3.849063 4.296876 18 H 2.963999 2.115034 3.272361 3.462279 3.816896 19 C 2.988085 2.871701 3.806403 3.483749 3.132653 20 C 3.483583 3.805842 2.872755 2.989151 3.935234 21 O 3.267053 3.645585 3.646331 3.267680 3.360508 22 O 4.356873 4.861550 3.375170 3.562868 4.767878 23 O 3.561940 3.374320 4.862107 4.357064 3.405252 6 7 8 9 10 6 H 0.000000 7 C 3.453662 0.000000 8 H 4.119125 1.081665 0.000000 9 C 3.922356 1.393949 2.216792 0.000000 10 H 4.861025 2.216813 2.686046 1.081669 0.000000 11 H 2.463807 2.659503 2.616818 3.724852 4.467064 12 H 4.264580 3.724237 4.466348 2.658059 2.614745 13 C 3.484544 2.821010 2.770581 3.182523 3.443740 14 H 4.296726 2.800162 2.347489 3.334023 3.438309 15 H 3.817963 3.863998 3.750793 4.255873 4.494597 16 C 4.001026 3.182985 3.444243 2.820912 2.770387 17 H 4.929441 3.335595 3.439723 2.801490 2.348711 18 H 4.498313 4.256114 4.495137 3.863733 3.750787 19 C 3.935542 2.317794 3.330815 1.479524 2.227179 20 C 3.134082 1.479450 2.227212 2.317794 3.330831 21 O 3.361425 2.321710 3.312616 2.321684 3.312527 22 O 3.406629 2.440368 2.824228 3.493872 4.474662 23 O 4.768206 3.493826 4.474523 2.440365 2.823986 11 12 13 14 15 11 H 0.000000 12 H 4.880465 0.000000 13 C 2.225928 3.543951 0.000000 14 H 2.512042 4.216278 1.095114 0.000000 15 H 2.587883 4.224822 1.098024 1.747938 0.000000 16 C 3.543955 2.225897 1.558237 2.204974 2.182862 17 H 4.217188 2.511835 2.204900 2.350392 2.901946 18 H 4.223924 2.588016 2.182886 2.902897 2.284178 19 C 4.487001 2.997025 4.368259 4.688885 5.374613 20 C 2.998108 4.486442 3.940037 4.076649 4.865238 21 O 4.048657 4.047940 4.633917 4.957873 5.573920 22 O 3.108183 5.616286 4.612535 4.678729 5.410147 23 O 5.616829 3.107207 5.316353 5.694717 6.286091 16 17 18 19 20 16 C 0.000000 17 H 1.095118 0.000000 18 H 1.098018 1.747967 0.000000 19 C 3.940088 4.078018 4.864838 0.000000 20 C 4.368459 4.690265 5.374312 2.283648 0.000000 21 O 4.633993 4.959201 5.573364 1.399954 1.400110 22 O 5.316474 5.696030 6.285629 3.418448 1.201732 23 O 4.612618 4.679950 5.409823 1.201735 3.418477 21 22 23 21 O 0.000000 22 O 2.275286 0.000000 23 O 2.275210 4.484809 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 -0.932174 0.701801 1.460565 2 6 0 -1.310036 1.365572 0.297764 3 6 0 -1.310963 -1.365530 0.298561 4 6 0 -0.932869 -0.701258 1.461019 5 1 0 -0.425361 1.241607 2.255948 6 1 0 -0.426453 -1.240951 2.256714 7 6 0 0.381647 -0.697038 -1.056731 8 1 0 0.005221 -1.342949 -1.838460 9 6 0 0.381455 0.696911 -1.056420 10 1 0 0.005028 1.343096 -1.837928 11 1 0 -1.158308 -2.440238 0.232746 12 1 0 -1.157196 2.440227 0.231476 13 6 0 -2.397482 -0.779044 -0.579434 14 1 0 -2.323851 -1.174966 -1.597814 15 1 0 -3.357108 -1.142127 -0.188350 16 6 0 -2.397566 0.779192 -0.579119 17 1 0 -2.325318 1.175426 -1.597482 18 1 0 -3.356689 1.142051 -0.186613 19 6 0 1.508108 1.141686 -0.206821 20 6 0 1.508094 -1.141961 -0.207064 21 8 0 2.069143 -0.000108 0.377488 22 8 0 1.936001 -2.242548 0.016014 23 8 0 1.936200 2.242261 0.015979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240809 0.8480867 0.6468989 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 813.4300405013 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000610 0.000133 0.000177 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) = -612.683396348 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000069864 0.000000376 0.000054829 2 6 0.000016016 -0.000027057 0.000007188 3 6 0.000008499 -0.000002401 -0.000020198 4 6 -0.000001556 0.000024634 0.000016858 5 1 0.000005065 0.000009909 0.000014546 6 1 -0.000004168 -0.000001577 0.000011149 7 6 0.000014737 -0.000003941 -0.000022990 8 1 -0.000019609 0.000009265 -0.000000692 9 6 0.000019649 -0.000014789 -0.000008665 10 1 0.000012501 0.000006585 -0.000012439 11 1 -0.000000185 0.000000470 0.000006658 12 1 0.000001391 -0.000000148 -0.000001826 13 6 -0.000018597 -0.000010206 0.000002082 14 1 0.000005593 -0.000004046 0.000000981 15 1 0.000011206 0.000001008 0.000002563 16 6 0.000002546 0.000010502 -0.000002710 17 1 0.000009191 0.000000089 -0.000008877 18 1 0.000012468 -0.000000868 0.000003954 19 6 0.000025654 -0.000006862 -0.000016570 20 6 -0.000025210 -0.000002708 0.000002003 21 8 -0.000013217 0.000021234 -0.000013800 22 8 0.000015709 -0.000001067 -0.000011759 23 8 -0.000007817 -0.000008402 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069864 RMS 0.000015772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056940 RMS 0.000011246 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02975 0.00194 0.00259 0.00631 0.01184 Eigenvalues --- 0.01375 0.01411 0.01618 0.01748 0.01843 Eigenvalues --- 0.01943 0.02260 0.02861 0.02980 0.03112 Eigenvalues --- 0.03341 0.04031 0.04058 0.04408 0.04576 Eigenvalues --- 0.04652 0.04775 0.04883 0.05194 0.06609 Eigenvalues --- 0.07204 0.07365 0.07714 0.08486 0.09269 Eigenvalues --- 0.10290 0.10414 0.11635 0.11753 0.12063 Eigenvalues --- 0.13072 0.14448 0.17424 0.18415 0.22995 Eigenvalues --- 0.23823 0.25199 0.25386 0.26368 0.27689 Eigenvalues --- 0.29145 0.32333 0.32624 0.33085 0.33684 Eigenvalues --- 0.34130 0.34381 0.35858 0.35908 0.36014 Eigenvalues --- 0.36056 0.37640 0.37830 0.40592 0.41672 Eigenvalues --- 0.43216 0.89189 0.91541 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D72 1 0.60320 0.50939 0.17174 0.13942 -0.13782 D73 D46 D3 D20 D45 1 -0.13720 -0.13449 -0.13137 0.12534 -0.12310 RFO step: Lambda0=5.623476755D-09 Lambda=-2.52436689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060679 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00003 0.00000 0.00001 0.00001 2.62902 R2 2.65140 0.00001 0.00000 0.00004 0.00004 2.65143 R3 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05352 R4 4.28517 0.00006 0.00000 0.00162 0.00162 4.28679 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86310 -0.00001 0.00000 -0.00004 -0.00004 2.86306 R7 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62908 R8 4.28790 0.00003 0.00000 -0.00141 -0.00141 4.28649 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86302 0.00000 0.00000 0.00006 0.00006 2.86308 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04405 0.00000 0.00000 0.00001 0.00001 2.04406 R13 2.63418 0.00002 0.00000 0.00002 0.00002 2.63421 R14 2.79575 0.00001 0.00000 0.00012 0.00012 2.79588 R15 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04404 R16 2.79589 0.00001 0.00000 -0.00008 -0.00008 2.79581 R17 2.06947 0.00000 0.00000 0.00001 0.00001 2.06947 R18 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R19 2.94464 -0.00001 0.00000 0.00000 0.00000 2.94464 R20 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06947 R21 2.07495 0.00000 0.00000 0.00000 0.00000 2.07496 R22 2.64553 0.00002 0.00000 0.00016 0.00016 2.64569 R23 2.27095 0.00001 0.00000 -0.00001 -0.00001 2.27094 R24 2.64582 0.00000 0.00000 -0.00014 -0.00014 2.64568 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06832 0.00000 0.00000 0.00004 0.00004 2.06836 A2 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A3 2.09064 -0.00001 0.00000 -0.00008 -0.00008 2.09056 A4 1.72728 0.00003 0.00000 0.00021 0.00021 1.72749 A5 2.07631 0.00001 0.00000 0.00005 0.00005 2.07636 A6 2.08753 -0.00002 0.00000 -0.00007 -0.00007 2.08746 A7 1.72152 0.00000 0.00000 0.00007 0.00007 1.72159 A8 1.64655 -0.00001 0.00000 -0.00048 -0.00048 1.64606 A9 2.03539 0.00001 0.00000 0.00011 0.00011 2.03550 A10 1.72711 0.00003 0.00000 0.00032 0.00032 1.72743 A11 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A12 2.08781 -0.00001 0.00000 -0.00022 -0.00022 2.08759 A13 1.72166 0.00000 0.00000 -0.00003 -0.00003 1.72162 A14 1.64564 -0.00001 0.00000 0.00037 0.00037 1.64601 A15 2.03550 0.00000 0.00000 -0.00006 -0.00006 2.03544 A16 2.06842 0.00000 0.00000 -0.00004 -0.00004 2.06838 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09594 0.00000 0.00000 0.00004 0.00004 2.09599 A19 1.56694 -0.00002 0.00000 -0.00030 -0.00030 1.56664 A20 1.86960 0.00001 0.00000 0.00032 0.00032 1.86992 A21 1.70755 0.00002 0.00000 0.00063 0.00063 1.70819 A22 2.21087 0.00001 0.00000 -0.00003 -0.00003 2.21085 A23 2.09491 -0.00001 0.00000 -0.00017 -0.00017 2.09474 A24 1.87624 0.00000 0.00000 -0.00008 -0.00008 1.87616 A25 1.87037 -0.00001 0.00000 -0.00033 -0.00033 1.87004 A26 1.56652 0.00000 0.00000 0.00007 0.00007 1.56659 A27 1.70768 0.00003 0.00000 0.00008 0.00008 1.70776 A28 2.21091 0.00000 0.00000 0.00000 0.00000 2.21090 A29 1.87616 0.00000 0.00000 0.00004 0.00004 1.87620 A30 2.09475 -0.00001 0.00000 0.00006 0.00006 2.09480 A31 1.92916 0.00000 0.00000 0.00001 0.00001 1.92917 A32 1.86748 0.00000 0.00000 -0.00002 -0.00002 1.86746 A33 1.96820 0.00001 0.00000 0.00006 0.00006 1.96826 A34 1.84463 0.00000 0.00000 0.00000 0.00000 1.84463 A35 1.94092 -0.00001 0.00000 -0.00007 -0.00007 1.94084 A36 1.90768 0.00000 0.00000 0.00003 0.00003 1.90771 A37 1.96829 0.00001 0.00000 -0.00004 -0.00004 1.96825 A38 1.92924 0.00000 0.00000 0.00002 0.00002 1.92926 A39 1.86733 0.00000 0.00000 0.00003 0.00003 1.86736 A40 1.94081 0.00000 0.00000 0.00001 0.00001 1.94082 A41 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A42 1.84468 0.00000 0.00000 -0.00002 -0.00002 1.84466 A43 1.87513 0.00000 0.00000 0.00000 0.00000 1.87513 A44 2.28239 -0.00001 0.00000 0.00003 0.00003 2.28242 A45 2.12562 0.00000 0.00000 -0.00003 -0.00003 2.12560 A46 1.87509 0.00001 0.00000 0.00006 0.00006 1.87515 A47 2.28253 -0.00001 0.00000 -0.00012 -0.00012 2.28241 A48 2.12553 0.00000 0.00000 0.00007 0.00007 2.12560 A49 1.90743 -0.00001 0.00000 -0.00006 -0.00006 1.90737 D1 -1.13212 0.00002 0.00000 0.00064 0.00064 -1.13148 D2 -2.96705 0.00001 0.00000 0.00041 0.00041 -2.96664 D3 0.61740 0.00002 0.00000 0.00017 0.00017 0.61757 D4 1.75619 0.00001 0.00000 0.00053 0.00053 1.75672 D5 -0.07874 -0.00001 0.00000 0.00030 0.00030 -0.07844 D6 -2.77747 0.00000 0.00000 0.00006 0.00006 -2.77741 D7 0.00035 -0.00001 0.00000 -0.00002 -0.00002 0.00034 D8 2.88897 -0.00001 0.00000 0.00003 0.00003 2.88900 D9 -2.88876 0.00000 0.00000 0.00008 0.00008 -2.88868 D10 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00002 D11 0.98351 -0.00002 0.00000 -0.00096 -0.00096 0.98255 D12 -3.05528 -0.00002 0.00000 -0.00102 -0.00102 -3.05629 D13 -0.95574 -0.00002 0.00000 -0.00094 -0.00094 -0.95669 D14 3.10096 0.00000 0.00000 -0.00083 -0.00083 3.10013 D15 -0.93782 0.00000 0.00000 -0.00089 -0.00089 -0.93871 D16 1.16171 -0.00001 0.00000 -0.00081 -0.00081 1.16090 D17 -1.12663 0.00000 0.00000 -0.00081 -0.00081 -1.12744 D18 1.11777 0.00000 0.00000 -0.00087 -0.00087 1.11691 D19 -3.06588 0.00000 0.00000 -0.00079 -0.00079 -3.06667 D20 -0.58531 -0.00001 0.00000 0.00006 0.00006 -0.58524 D21 -2.77006 -0.00001 0.00000 0.00005 0.00005 -2.77000 D22 1.51277 -0.00001 0.00000 0.00005 0.00005 1.51281 D23 1.21027 0.00001 0.00000 0.00000 0.00000 1.21027 D24 -0.97448 0.00001 0.00000 -0.00001 -0.00001 -0.97449 D25 -2.97484 0.00001 0.00000 -0.00001 -0.00001 -2.97485 D26 2.98904 0.00000 0.00000 -0.00015 -0.00015 2.98889 D27 0.80429 0.00000 0.00000 -0.00016 -0.00016 0.80413 D28 -1.19607 0.00000 0.00000 -0.00017 -0.00017 -1.19624 D29 1.13109 -0.00001 0.00000 0.00028 0.00028 1.13138 D30 -1.75672 -0.00001 0.00000 0.00024 0.00024 -1.75648 D31 2.96608 0.00001 0.00000 0.00044 0.00044 2.96652 D32 0.07827 0.00001 0.00000 0.00040 0.00040 0.07867 D33 -0.61733 -0.00001 0.00000 -0.00028 -0.00028 -0.61761 D34 2.77805 -0.00001 0.00000 -0.00033 -0.00033 2.77772 D35 3.05577 0.00000 0.00000 -0.00063 -0.00063 3.05514 D36 -0.98306 0.00001 0.00000 -0.00070 -0.00070 -0.98377 D37 0.95601 0.00001 0.00000 -0.00046 -0.00046 0.95555 D38 0.93831 0.00000 0.00000 -0.00071 -0.00071 0.93760 D39 -3.10053 0.00000 0.00000 -0.00078 -0.00078 -3.10131 D40 -1.16145 0.00000 0.00000 -0.00053 -0.00053 -1.16198 D41 -1.11723 0.00000 0.00000 -0.00072 -0.00072 -1.11794 D42 1.12713 0.00000 0.00000 -0.00079 -0.00079 1.12634 D43 3.06620 0.00000 0.00000 -0.00054 -0.00054 3.06566 D44 2.76826 0.00001 0.00000 0.00045 0.00045 2.76870 D45 -1.51458 0.00001 0.00000 0.00044 0.00044 -1.51414 D46 0.58349 0.00002 0.00000 0.00049 0.00049 0.58398 D47 0.97337 -0.00001 0.00000 -0.00010 -0.00010 0.97326 D48 2.97371 -0.00001 0.00000 -0.00011 -0.00011 2.97360 D49 -1.21140 -0.00001 0.00000 -0.00005 -0.00005 -1.21145 D50 -0.80510 0.00000 0.00000 -0.00025 -0.00025 -0.80535 D51 1.19525 0.00000 0.00000 -0.00026 -0.00026 1.19499 D52 -2.98987 0.00000 0.00000 -0.00020 -0.00020 -2.99006 D53 -0.00013 0.00000 0.00000 0.00082 0.00082 0.00069 D54 -1.79729 0.00001 0.00000 0.00100 0.00100 -1.79628 D55 1.82036 0.00003 0.00000 0.00079 0.00079 1.82115 D56 1.79694 -0.00002 0.00000 0.00067 0.00067 1.79761 D57 -0.00022 0.00000 0.00000 0.00085 0.00085 0.00064 D58 -2.66576 0.00001 0.00000 0.00064 0.00064 -2.66511 D59 -1.82020 -0.00003 0.00000 0.00002 0.00002 -1.82018 D60 2.66583 -0.00002 0.00000 0.00019 0.00019 2.66602 D61 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D62 -1.83736 -0.00001 0.00000 -0.00043 -0.00043 -1.83779 D63 1.29522 0.00000 0.00000 -0.00020 -0.00020 1.29501 D64 2.79991 0.00000 0.00000 -0.00042 -0.00042 2.79949 D65 -0.35070 0.00001 0.00000 -0.00019 -0.00019 -0.35089 D66 0.09632 0.00000 0.00000 0.00015 0.00015 0.09646 D67 -3.05430 0.00002 0.00000 0.00037 0.00037 -3.05392 D68 1.83772 0.00000 0.00000 -0.00043 -0.00043 1.83730 D69 -1.29520 -0.00001 0.00000 -0.00054 -0.00054 -1.29573 D70 -0.09681 0.00000 0.00000 -0.00011 -0.00011 -0.09692 D71 3.05346 0.00000 0.00000 -0.00022 -0.00022 3.05324 D72 -2.80000 0.00001 0.00000 -0.00028 -0.00028 -2.80028 D73 0.35027 0.00001 0.00000 -0.00039 -0.00039 0.34988 D74 0.00123 0.00000 0.00000 -0.00036 -0.00036 0.00087 D75 2.17968 0.00000 0.00000 -0.00035 -0.00035 2.17934 D76 -2.07348 0.00000 0.00000 -0.00037 -0.00037 -2.07385 D77 -2.17713 0.00000 0.00000 -0.00036 -0.00036 -2.17749 D78 0.00132 0.00000 0.00000 -0.00035 -0.00035 0.00097 D79 2.03134 0.00000 0.00000 -0.00037 -0.00037 2.03098 D80 2.07605 0.00000 0.00000 -0.00033 -0.00033 2.07572 D81 -2.02868 0.00000 0.00000 -0.00032 -0.00032 -2.02900 D82 0.00134 0.00000 0.00000 -0.00034 -0.00034 0.00100 D83 0.15967 0.00000 0.00000 0.00020 0.00020 0.15987 D84 -2.98965 0.00000 0.00000 0.00030 0.00030 -2.98935 D85 -0.15949 0.00000 0.00000 -0.00021 -0.00021 -0.15970 D86 2.99013 -0.00002 0.00000 -0.00041 -0.00041 2.98972 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003815 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.234085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524450 -0.596918 -0.649346 2 6 0 -1.558410 -1.332457 0.029798 3 6 0 -1.443019 1.393683 0.147913 4 6 0 -2.465299 0.803591 -0.588500 5 1 0 -3.152914 -1.078758 -1.393471 6 1 0 -3.048250 1.399200 -1.285832 7 6 0 0.328396 0.702687 -1.088960 8 1 0 0.987000 1.295604 -0.468721 9 6 0 0.269959 -0.688770 -1.148630 10 1 0 0.873989 -1.385598 -0.583324 11 1 0 -1.288859 2.467266 0.068589 12 1 0 -1.494854 -2.404314 -0.142585 13 6 0 -0.958537 0.730481 1.421055 14 1 0 0.050652 1.073269 1.672684 15 1 0 -1.604520 1.086637 2.234382 16 6 0 -1.025021 -0.824888 1.353920 17 1 0 -0.049854 -1.272769 1.572390 18 1 0 -1.702775 -1.193291 2.135313 19 6 0 -0.218485 -1.056128 -2.495972 20 6 0 -0.123136 1.223392 -2.398140 21 8 0 -0.558688 0.130321 -3.156813 22 8 0 -0.160526 2.345867 -2.825704 23 8 0 -0.347430 -2.130857 -3.017977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391218 0.000000 3 C 2.401584 2.731137 0.000000 4 C 1.403078 2.401550 1.391247 0.000000 5 H 1.086674 2.152325 3.378250 2.159637 0.000000 6 H 2.159622 3.378233 2.152306 1.086671 2.482502 7 C 3.165591 2.992234 2.268313 2.839960 3.922473 8 H 3.993062 3.692470 2.508953 3.489239 4.861239 9 C 2.840148 2.268470 2.991977 3.165837 3.453708 10 H 3.489379 2.509045 3.691563 3.992922 4.119034 11 H 3.381026 3.809469 1.087491 2.140932 4.264576 12 H 2.140924 1.087489 3.809443 3.381014 2.463936 13 C 2.915585 2.559523 1.515075 2.512765 4.001275 14 H 3.848700 3.328013 2.158389 3.393477 4.929032 15 H 3.463598 3.273275 2.115116 2.964745 4.499753 16 C 2.512635 1.515067 2.559538 2.915363 3.484328 17 H 3.393598 2.158447 3.328665 3.849037 4.296854 18 H 2.963973 2.115042 3.272564 3.462390 3.816850 19 C 2.989712 2.872503 3.806729 3.484994 3.134788 20 C 3.483980 3.806213 2.872886 2.989441 3.935583 21 O 3.268101 3.646046 3.646825 3.268744 3.361734 22 O 4.357138 4.861896 3.375475 3.563099 4.767990 23 O 3.564099 3.375329 4.862670 4.358752 3.408325 6 7 8 9 10 6 H 0.000000 7 C 3.453350 0.000000 8 H 4.118452 1.081669 0.000000 9 C 3.922876 1.393961 2.216792 0.000000 10 H 4.861335 2.216816 2.686029 1.081662 0.000000 11 H 2.463874 2.658792 2.615535 3.724527 4.466258 12 H 4.264595 3.724690 4.467141 2.658905 2.615999 13 C 3.484441 2.820842 2.770511 3.182257 3.442888 14 H 4.296771 2.800205 2.347721 3.333570 3.437075 15 H 3.817586 3.863701 3.750521 4.255645 4.493820 16 C 4.001039 3.183219 3.444812 2.821038 2.770117 17 H 4.929425 3.335908 3.440601 2.801300 2.348046 18 H 4.498394 4.256328 4.495607 3.864001 3.750691 19 C 3.937086 2.317799 3.330703 1.479479 2.227167 20 C 3.134394 1.479516 2.227167 2.317793 3.330863 21 O 3.362817 2.321752 3.312533 2.321716 3.312615 22 O 3.406806 2.440362 2.824046 3.493840 4.474631 23 O 4.770331 3.493826 4.474377 2.440336 2.823971 11 12 13 14 15 11 H 0.000000 12 H 4.880503 0.000000 13 C 2.225916 3.543945 0.000000 14 H 2.512098 4.216321 1.095117 0.000000 15 H 2.587748 4.224776 1.098017 1.747935 0.000000 16 C 3.544004 2.225950 1.558236 2.204922 2.182879 17 H 4.217156 2.511883 2.204907 2.350330 2.902071 18 H 4.224021 2.588171 2.182878 2.902727 2.284194 19 C 4.487424 2.997524 4.368381 4.688759 5.374829 20 C 2.998480 4.486579 3.940445 4.077296 4.865538 21 O 4.049404 4.048005 4.634323 4.958274 5.574341 22 O 3.108826 5.616384 4.613161 4.679700 5.410660 23 O 5.617465 3.107931 5.316551 5.694488 6.286479 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098020 1.747955 0.000000 19 C 3.940259 4.077614 4.865258 0.000000 20 C 4.368844 4.690554 5.374739 2.283611 0.000000 21 O 4.634285 4.959126 5.573821 1.400039 1.400034 22 O 5.316981 5.696490 6.286164 3.418429 1.201731 23 O 4.612826 4.679352 5.410397 1.201732 3.418406 21 22 23 21 O 0.000000 22 O 2.275261 0.000000 23 O 2.275265 4.484748 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 -0.933171 0.700683 1.461296 2 6 0 -1.310371 1.365482 0.298863 3 6 0 -1.311095 -1.365654 0.297237 4 6 0 -0.933741 -0.702394 1.460534 5 1 0 -0.426802 1.239768 2.257435 6 1 0 -0.427791 -1.242734 2.256085 7 6 0 0.381771 -0.696915 -1.056364 8 1 0 0.005702 -1.342833 -1.838266 9 6 0 0.381690 0.697046 -1.056157 10 1 0 0.005068 1.343196 -1.837591 11 1 0 -1.158695 -2.440356 0.230707 12 1 0 -1.157239 2.440147 0.233446 13 6 0 -2.397447 -0.778383 -0.580491 14 1 0 -2.323665 -1.173478 -1.599185 15 1 0 -3.357144 -1.141747 -0.189861 16 6 0 -2.397471 0.779852 -0.579021 17 1 0 -2.324693 1.176851 -1.597044 18 1 0 -3.356792 1.142445 -0.186748 19 6 0 1.508425 1.141834 -0.206750 20 6 0 1.508365 -1.141777 -0.206746 21 8 0 2.069409 0.000011 0.377757 22 8 0 1.936386 -2.242374 0.016060 23 8 0 1.936745 2.242374 0.015760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240593 0.8478588 0.6467787 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 813.3893843444 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000173 0.000087 0.000005 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) = -612.683396654 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 -0.000022451 0.000001041 0.000023569 2 6 0.000003979 -0.000007927 0.000003775 3 6 -0.000001074 -0.000000773 -0.000003751 4 6 -0.000002441 0.000004938 0.000012529 5 1 0.000000809 0.000002448 0.000007535 6 1 -0.000003785 -0.000001334 0.000009579 7 6 0.000007815 -0.000005387 -0.000014687 8 1 -0.000010788 0.000002959 0.000000144 9 6 0.000004885 0.000000579 -0.000013494 10 1 0.000005235 0.000000390 -0.000011816 11 1 0.000001475 -0.000000585 0.000001873 12 1 0.000002130 -0.000000531 0.000002991 13 6 0.000002621 -0.000003409 0.000001501 14 1 0.000006975 -0.000000907 -0.000000846 15 1 0.000009199 -0.000000753 0.000001951 16 6 0.000004537 0.000007109 0.000000144 17 1 0.000008557 0.000000595 -0.000006704 18 1 0.000011127 -0.000000978 0.000003704 19 6 0.000003977 -0.000005531 0.000000090 20 6 -0.000011489 0.000002335 0.000000186 21 8 -0.000008282 0.000008079 -0.000006510 22 8 0.000000551 0.000001685 -0.000006937 23 8 -0.000013562 -0.000004042 -0.000004827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023569 RMS 0.000007097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020678 RMS 0.000004023 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02946 0.00187 0.00371 0.00672 0.01183 Eigenvalues --- 0.01367 0.01410 0.01620 0.01743 0.01845 Eigenvalues --- 0.01964 0.02260 0.02839 0.02974 0.03094 Eigenvalues --- 0.03327 0.04031 0.04058 0.04401 0.04558 Eigenvalues --- 0.04622 0.04769 0.04877 0.05190 0.06581 Eigenvalues --- 0.07201 0.07364 0.07601 0.08480 0.09266 Eigenvalues --- 0.09893 0.10396 0.11618 0.11752 0.12063 Eigenvalues --- 0.13068 0.14435 0.17423 0.18392 0.22986 Eigenvalues --- 0.23805 0.25197 0.25380 0.26364 0.27672 Eigenvalues --- 0.29144 0.32333 0.32624 0.33085 0.33678 Eigenvalues --- 0.34129 0.34379 0.35855 0.35908 0.36010 Eigenvalues --- 0.36052 0.37640 0.37830 0.40575 0.41667 Eigenvalues --- 0.43210 0.89185 0.91541 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D73 D72 1 0.58974 0.52094 0.17681 -0.14384 -0.14327 D33 D3 D46 D20 D45 1 0.13758 -0.13220 -0.13210 0.12691 -0.12092 RFO step: Lambda0=1.977039539D-09 Lambda=-3.54394533D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018329 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00001 0.00000 0.00001 0.00001 2.62903 R2 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R3 2.05352 0.00000 0.00000 0.00000 0.00000 2.05351 R4 4.28679 0.00002 0.00000 0.00036 0.00036 4.28715 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86306 0.00000 0.00000 0.00000 0.00000 2.86306 R7 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R8 4.28649 0.00002 0.00000 -0.00039 -0.00039 4.28610 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00001 0.00001 2.86309 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R13 2.63421 0.00001 0.00000 0.00001 0.00001 2.63422 R14 2.79588 0.00000 0.00000 0.00002 0.00002 2.79590 R15 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R16 2.79581 0.00000 0.00000 -0.00002 -0.00002 2.79579 R17 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R18 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R19 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94463 R20 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R21 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 R22 2.64569 0.00001 0.00000 0.00005 0.00005 2.64574 R23 2.27094 0.00001 0.00000 0.00000 0.00000 2.27094 R24 2.64568 0.00000 0.00000 -0.00003 -0.00003 2.64565 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00001 0.00001 2.06838 A2 2.09606 0.00000 0.00000 -0.00001 -0.00001 2.09605 A3 2.09056 0.00000 0.00000 -0.00001 -0.00001 2.09054 A4 1.72749 0.00001 0.00000 0.00004 0.00004 1.72753 A5 2.07636 0.00000 0.00000 0.00001 0.00001 2.07637 A6 2.08746 -0.00001 0.00000 0.00002 0.00002 2.08747 A7 1.72159 0.00000 0.00000 0.00003 0.00003 1.72162 A8 1.64606 0.00000 0.00000 -0.00014 -0.00014 1.64592 A9 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 A10 1.72743 0.00001 0.00000 0.00013 0.00013 1.72756 A11 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A12 2.08759 0.00000 0.00000 -0.00010 -0.00010 2.08750 A13 1.72162 0.00000 0.00000 -0.00002 -0.00002 1.72160 A14 1.64601 0.00000 0.00000 0.00012 0.00012 1.64612 A15 2.03544 0.00000 0.00000 -0.00001 -0.00001 2.03543 A16 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09599 0.00000 0.00000 0.00002 0.00002 2.09601 A19 1.56664 -0.00001 0.00000 -0.00011 -0.00011 1.56653 A20 1.86992 0.00000 0.00000 0.00012 0.00012 1.87004 A21 1.70819 0.00001 0.00000 0.00011 0.00011 1.70830 A22 2.21085 0.00000 0.00000 -0.00001 -0.00001 2.21083 A23 2.09474 0.00000 0.00000 -0.00002 -0.00002 2.09472 A24 1.87616 0.00000 0.00000 -0.00002 -0.00002 1.87614 A25 1.87004 -0.00001 0.00000 -0.00012 -0.00012 1.86992 A26 1.56659 0.00000 0.00000 -0.00004 -0.00004 1.56655 A27 1.70776 0.00001 0.00000 0.00013 0.00013 1.70788 A28 2.21090 0.00000 0.00000 0.00001 0.00001 2.21091 A29 1.87620 0.00000 0.00000 0.00001 0.00001 1.87621 A30 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A31 1.92917 0.00000 0.00000 0.00003 0.00003 1.92919 A32 1.86746 0.00000 0.00000 -0.00003 -0.00003 1.86742 A33 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A34 1.84463 0.00000 0.00000 0.00001 0.00001 1.84465 A35 1.94084 0.00000 0.00000 -0.00001 -0.00001 1.94083 A36 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A37 1.96825 0.00000 0.00000 -0.00001 -0.00001 1.96824 A38 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A39 1.86736 0.00000 0.00000 0.00003 0.00003 1.86740 A40 1.94082 0.00000 0.00000 0.00001 0.00001 1.94083 A41 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A42 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A43 1.87513 0.00000 0.00000 0.00000 0.00000 1.87513 A44 2.28242 0.00000 0.00000 0.00003 0.00003 2.28245 A45 2.12560 0.00000 0.00000 -0.00002 -0.00002 2.12557 A46 1.87515 0.00000 0.00000 0.00001 0.00001 1.87515 A47 2.28241 0.00000 0.00000 -0.00002 -0.00003 2.28238 A48 2.12560 0.00000 0.00000 0.00002 0.00002 2.12562 A49 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -1.13148 0.00001 0.00000 0.00016 0.00016 -1.13132 D2 -2.96664 0.00000 0.00000 0.00010 0.00010 -2.96653 D3 0.61757 0.00001 0.00000 0.00002 0.00002 0.61760 D4 1.75672 0.00000 0.00000 0.00008 0.00008 1.75680 D5 -0.07844 0.00000 0.00000 0.00003 0.00003 -0.07841 D6 -2.77741 0.00000 0.00000 -0.00005 -0.00005 -2.77746 D7 0.00034 0.00000 0.00000 -0.00008 -0.00008 0.00026 D8 2.88900 0.00000 0.00000 -0.00005 -0.00005 2.88895 D9 -2.88868 0.00000 0.00000 0.00000 0.00000 -2.88869 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D11 0.98255 0.00000 0.00000 0.00002 0.00002 0.98257 D12 -3.05629 0.00000 0.00000 -0.00002 -0.00002 -3.05631 D13 -0.95669 -0.00001 0.00000 -0.00001 -0.00001 -0.95670 D14 3.10013 0.00000 0.00000 0.00005 0.00005 3.10018 D15 -0.93871 0.00000 0.00000 0.00001 0.00001 -0.93870 D16 1.16090 0.00000 0.00000 0.00002 0.00002 1.16091 D17 -1.12744 0.00000 0.00000 0.00003 0.00003 -1.12741 D18 1.11691 0.00000 0.00000 -0.00001 -0.00001 1.11690 D19 -3.06667 0.00000 0.00000 0.00000 0.00000 -3.06667 D20 -0.58524 0.00000 0.00000 0.00028 0.00028 -0.58496 D21 -2.77000 0.00000 0.00000 0.00029 0.00029 -2.76971 D22 1.51281 0.00000 0.00000 0.00030 0.00030 1.51311 D23 1.21027 0.00000 0.00000 0.00024 0.00024 1.21052 D24 -0.97449 0.00000 0.00000 0.00026 0.00026 -0.97423 D25 -2.97485 0.00000 0.00000 0.00026 0.00026 -2.97459 D26 2.98889 0.00000 0.00000 0.00020 0.00020 2.98909 D27 0.80413 0.00000 0.00000 0.00021 0.00021 0.80434 D28 -1.19624 0.00000 0.00000 0.00022 0.00022 -1.19602 D29 1.13138 0.00000 0.00000 0.00005 0.00005 1.13143 D30 -1.75648 0.00000 0.00000 0.00003 0.00003 -1.75645 D31 2.96652 0.00000 0.00000 0.00011 0.00011 2.96663 D32 0.07867 0.00000 0.00000 0.00009 0.00009 0.07876 D33 -0.61761 0.00000 0.00000 -0.00014 -0.00014 -0.61775 D34 2.77772 0.00000 0.00000 -0.00016 -0.00016 2.77756 D35 3.05514 0.00000 0.00000 0.00012 0.00012 3.05526 D36 -0.98377 0.00000 0.00000 0.00009 0.00009 -0.98367 D37 0.95555 0.00001 0.00000 0.00015 0.00015 0.95571 D38 0.93760 0.00000 0.00000 0.00009 0.00009 0.93769 D39 -3.10131 0.00000 0.00000 0.00006 0.00006 -3.10125 D40 -1.16198 0.00000 0.00000 0.00012 0.00012 -1.16187 D41 -1.11794 0.00000 0.00000 0.00007 0.00007 -1.11787 D42 1.12634 0.00000 0.00000 0.00004 0.00004 1.12638 D43 3.06566 0.00000 0.00000 0.00010 0.00010 3.06576 D44 2.76870 0.00000 0.00000 0.00044 0.00044 2.76915 D45 -1.51414 0.00000 0.00000 0.00045 0.00045 -1.51369 D46 0.58398 0.00001 0.00000 0.00043 0.00043 0.58442 D47 0.97326 0.00000 0.00000 0.00024 0.00024 0.97350 D48 2.97360 0.00000 0.00000 0.00025 0.00025 2.97385 D49 -1.21145 0.00000 0.00000 0.00023 0.00023 -1.21123 D50 -0.80535 0.00000 0.00000 0.00020 0.00020 -0.80515 D51 1.19499 0.00000 0.00000 0.00021 0.00021 1.19520 D52 -2.99006 0.00000 0.00000 0.00019 0.00019 -2.98988 D53 0.00069 0.00000 0.00000 -0.00009 -0.00009 0.00061 D54 -1.79628 0.00000 0.00000 0.00006 0.00006 -1.79622 D55 1.82115 0.00001 0.00000 0.00001 0.00001 1.82116 D56 1.79761 -0.00001 0.00000 -0.00014 -0.00014 1.79747 D57 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D58 -2.66511 0.00000 0.00000 -0.00004 -0.00004 -2.66515 D59 -1.82018 -0.00001 0.00000 -0.00026 -0.00026 -1.82044 D60 2.66602 -0.00001 0.00000 -0.00011 -0.00011 2.66592 D61 0.00028 0.00000 0.00000 -0.00016 -0.00016 0.00012 D62 -1.83779 0.00000 0.00000 -0.00003 -0.00003 -1.83782 D63 1.29501 0.00000 0.00000 0.00004 0.00004 1.29506 D64 2.79949 0.00000 0.00000 0.00003 0.00003 2.79952 D65 -0.35089 0.00001 0.00000 0.00010 0.00010 -0.35079 D66 0.09646 0.00000 0.00000 0.00014 0.00014 0.09660 D67 -3.05392 0.00001 0.00000 0.00021 0.00021 -3.05371 D68 1.83730 0.00000 0.00000 0.00005 0.00005 1.83735 D69 -1.29573 0.00000 0.00000 0.00003 0.00003 -1.29570 D70 -0.09692 0.00000 0.00000 0.00013 0.00013 -0.09679 D71 3.05324 0.00000 0.00000 0.00011 0.00011 3.05335 D72 -2.80028 0.00000 0.00000 0.00008 0.00008 -2.80020 D73 0.34988 0.00000 0.00000 0.00006 0.00006 0.34994 D74 0.00087 0.00000 0.00000 -0.00047 -0.00047 0.00041 D75 2.17934 0.00000 0.00000 -0.00050 -0.00050 2.17884 D76 -2.07385 0.00000 0.00000 -0.00050 -0.00050 -2.07435 D77 -2.17749 0.00000 0.00000 -0.00050 -0.00050 -2.17799 D78 0.00097 0.00000 0.00000 -0.00053 -0.00053 0.00045 D79 2.03098 0.00000 0.00000 -0.00053 -0.00053 2.03044 D80 2.07572 0.00000 0.00000 -0.00051 -0.00051 2.07521 D81 -2.02900 0.00000 0.00000 -0.00054 -0.00054 -2.02954 D82 0.00100 0.00000 0.00000 -0.00054 -0.00054 0.00045 D83 0.15987 0.00000 0.00000 -0.00004 -0.00004 0.15983 D84 -2.98935 0.00000 0.00000 -0.00003 -0.00003 -2.98938 D85 -0.15970 0.00000 0.00000 -0.00006 -0.00006 -0.15976 D86 2.98972 0.00000 0.00000 -0.00012 -0.00012 2.98960 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.673124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,9) 2.2685 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,7) 2.2683 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.394 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4795 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4795 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(16,18) 1.098 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2017 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5086 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0953 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7802 -DE/DX = 0.0 ! ! A4 A(1,2,9) 98.978 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9668 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6026 -DE/DX = 0.0 ! ! A7 A(9,2,12) 98.6399 -DE/DX = 0.0 ! ! A8 A(9,2,16) 94.3124 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6257 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9744 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9649 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6104 -DE/DX = 0.0 ! ! A13 A(7,3,11) 98.6418 -DE/DX = 0.0 ! ! A14 A(7,3,13) 94.3092 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6219 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5093 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.779 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0913 -DE/DX = 0.0 ! ! A19 A(3,7,8) 89.7618 -DE/DX = 0.0 ! ! A20 A(3,7,9) 107.1387 -DE/DX = 0.0 ! ! A21 A(3,7,20) 97.8719 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6722 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.0197 -DE/DX = 0.0 ! ! A24 A(9,7,20) 107.496 -DE/DX = 0.0 ! ! A25 A(2,9,7) 107.1453 -DE/DX = 0.0 ! ! A26 A(2,9,10) 89.759 -DE/DX = 0.0 ! ! A27 A(2,9,19) 97.8473 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.6754 -DE/DX = 0.0 ! ! A29 A(7,9,19) 107.4984 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.0232 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.533 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.9973 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7731 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6897 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.202 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.3039 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.7725 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.5383 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.9921 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.201 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.3036 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.6914 -DE/DX = 0.0 ! ! A43 A(9,19,21) 107.4373 -DE/DX = 0.0 ! ! A44 A(9,19,23) 130.7732 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.7877 -DE/DX = 0.0 ! ! A46 A(7,20,21) 107.438 -DE/DX = 0.0 ! ! A47 A(7,20,22) 130.7724 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.7877 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.2843 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -64.8291 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9758 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3843 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 100.6526 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.494 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1339 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0192 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.5276 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5094 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,9,7) 56.2958 -DE/DX = 0.0 ! ! D12 D(1,2,9,10) -175.1126 -DE/DX = 0.0 ! ! D13 D(1,2,9,19) -54.8141 -DE/DX = 0.0 ! ! D14 D(12,2,9,7) 177.6242 -DE/DX = 0.0 ! ! D15 D(12,2,9,10) -53.7841 -DE/DX = 0.0 ! ! D16 D(12,2,9,19) 66.5144 -DE/DX = 0.0 ! ! D17 D(16,2,9,7) -64.5976 -DE/DX = 0.0 ! ! D18 D(16,2,9,10) 63.994 -DE/DX = 0.0 ! ! D19 D(16,2,9,19) -175.7074 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.532 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.7095 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.6779 -DE/DX = 0.0 ! ! D23 D(9,2,16,13) 69.3436 -DE/DX = 0.0 ! ! D24 D(9,2,16,17) -55.8339 -DE/DX = 0.0 ! ! D25 D(9,2,16,18) -170.4466 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2507 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.0732 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.5395 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 64.8231 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -100.6388 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.9691 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.5073 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3865 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1516 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) 175.0466 -DE/DX = 0.0 ! ! D36 D(4,3,7,9) -56.3657 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 54.7493 -DE/DX = 0.0 ! ! D38 D(11,3,7,8) 53.7205 -DE/DX = 0.0 ! ! D39 D(11,3,7,9) -177.6918 -DE/DX = 0.0 ! ! D40 D(11,3,7,20) -66.5768 -DE/DX = 0.0 ! ! D41 D(13,3,7,8) -64.0535 -DE/DX = 0.0 ! ! D42 D(13,3,7,9) 64.5343 -DE/DX = 0.0 ! ! D43 D(13,3,7,20) 175.6492 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.635 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.7541 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.4599 -DE/DX = 0.0 ! ! D47 D(7,3,13,14) 55.7639 -DE/DX = 0.0 ! ! D48 D(7,3,13,15) 170.3748 -DE/DX = 0.0 ! ! D49 D(7,3,13,16) -69.4112 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1429 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.468 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.3181 -DE/DX = 0.0 ! ! D53 D(3,7,9,2) 0.0398 -DE/DX = 0.0 ! ! D54 D(3,7,9,10) -102.9195 -DE/DX = 0.0 ! ! D55 D(3,7,9,19) 104.3444 -DE/DX = 0.0 ! ! D56 D(8,7,9,2) 102.9957 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0365 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -152.6996 -DE/DX = 0.0 ! ! D59 D(20,7,9,2) -104.2889 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 152.7519 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0158 -DE/DX = 0.0 ! ! D62 D(3,7,20,21) -105.2974 -DE/DX = 0.0 ! ! D63 D(3,7,20,22) 74.1988 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 160.399 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) -20.1048 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) 5.5269 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) -174.977 -DE/DX = 0.0 ! ! D68 D(2,9,19,21) 105.2693 -DE/DX = 0.0 ! ! D69 D(2,9,19,23) -74.24 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -5.5531 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) 174.9376 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -160.4442 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) 20.0465 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0501 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.8667 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.8228 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.7608 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0559 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3664 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.93 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2533 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0572 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 9.16 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -171.2771 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -9.1504 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 171.2985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524450 -0.596918 -0.649346 2 6 0 -1.558410 -1.332457 0.029798 3 6 0 -1.443019 1.393683 0.147913 4 6 0 -2.465299 0.803591 -0.588500 5 1 0 -3.152914 -1.078758 -1.393471 6 1 0 -3.048250 1.399200 -1.285832 7 6 0 0.328396 0.702687 -1.088960 8 1 0 0.987000 1.295604 -0.468721 9 6 0 0.269959 -0.688770 -1.148630 10 1 0 0.873989 -1.385598 -0.583324 11 1 0 -1.288859 2.467266 0.068589 12 1 0 -1.494854 -2.404314 -0.142585 13 6 0 -0.958537 0.730481 1.421055 14 1 0 0.050652 1.073269 1.672684 15 1 0 -1.604520 1.086637 2.234382 16 6 0 -1.025021 -0.824888 1.353920 17 1 0 -0.049854 -1.272769 1.572390 18 1 0 -1.702775 -1.193291 2.135313 19 6 0 -0.218485 -1.056128 -2.495972 20 6 0 -0.123136 1.223392 -2.398140 21 8 0 -0.558688 0.130321 -3.156813 22 8 0 -0.160526 2.345867 -2.825704 23 8 0 -0.347430 -2.130857 -3.017977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391218 0.000000 3 C 2.401584 2.731137 0.000000 4 C 1.403078 2.401550 1.391247 0.000000 5 H 1.086674 2.152325 3.378250 2.159637 0.000000 6 H 2.159622 3.378233 2.152306 1.086671 2.482502 7 C 3.165591 2.992234 2.268313 2.839960 3.922473 8 H 3.993062 3.692470 2.508953 3.489239 4.861239 9 C 2.840148 2.268470 2.991977 3.165837 3.453708 10 H 3.489379 2.509045 3.691563 3.992922 4.119034 11 H 3.381026 3.809469 1.087491 2.140932 4.264576 12 H 2.140924 1.087489 3.809443 3.381014 2.463936 13 C 2.915585 2.559523 1.515075 2.512765 4.001275 14 H 3.848700 3.328013 2.158389 3.393477 4.929032 15 H 3.463598 3.273275 2.115116 2.964745 4.499753 16 C 2.512635 1.515067 2.559538 2.915363 3.484328 17 H 3.393598 2.158447 3.328665 3.849037 4.296854 18 H 2.963973 2.115042 3.272564 3.462390 3.816850 19 C 2.989712 2.872503 3.806729 3.484994 3.134788 20 C 3.483980 3.806213 2.872886 2.989441 3.935583 21 O 3.268101 3.646046 3.646825 3.268744 3.361734 22 O 4.357138 4.861896 3.375475 3.563099 4.767990 23 O 3.564099 3.375329 4.862670 4.358752 3.408325 6 7 8 9 10 6 H 0.000000 7 C 3.453350 0.000000 8 H 4.118452 1.081669 0.000000 9 C 3.922876 1.393961 2.216792 0.000000 10 H 4.861335 2.216816 2.686029 1.081662 0.000000 11 H 2.463874 2.658792 2.615535 3.724527 4.466258 12 H 4.264595 3.724690 4.467141 2.658905 2.615999 13 C 3.484441 2.820842 2.770511 3.182257 3.442888 14 H 4.296771 2.800205 2.347721 3.333570 3.437075 15 H 3.817586 3.863701 3.750521 4.255645 4.493820 16 C 4.001039 3.183219 3.444812 2.821038 2.770117 17 H 4.929425 3.335908 3.440601 2.801300 2.348046 18 H 4.498394 4.256328 4.495607 3.864001 3.750691 19 C 3.937086 2.317799 3.330703 1.479479 2.227167 20 C 3.134394 1.479516 2.227167 2.317793 3.330863 21 O 3.362817 2.321752 3.312533 2.321716 3.312615 22 O 3.406806 2.440362 2.824046 3.493840 4.474631 23 O 4.770331 3.493826 4.474377 2.440336 2.823971 11 12 13 14 15 11 H 0.000000 12 H 4.880503 0.000000 13 C 2.225916 3.543945 0.000000 14 H 2.512098 4.216321 1.095117 0.000000 15 H 2.587748 4.224776 1.098017 1.747935 0.000000 16 C 3.544004 2.225950 1.558236 2.204922 2.182879 17 H 4.217156 2.511883 2.204907 2.350330 2.902071 18 H 4.224021 2.588171 2.182878 2.902727 2.284194 19 C 4.487424 2.997524 4.368381 4.688759 5.374829 20 C 2.998480 4.486579 3.940445 4.077296 4.865538 21 O 4.049404 4.048005 4.634323 4.958274 5.574341 22 O 3.108826 5.616384 4.613161 4.679700 5.410660 23 O 5.617465 3.107931 5.316551 5.694488 6.286479 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098020 1.747955 0.000000 19 C 3.940259 4.077614 4.865258 0.000000 20 C 4.368844 4.690554 5.374739 2.283611 0.000000 21 O 4.634285 4.959126 5.573821 1.400039 1.400034 22 O 5.316981 5.696490 6.286164 3.418429 1.201731 23 O 4.612826 4.679352 5.410397 1.201732 3.418406 21 22 23 21 O 0.000000 22 O 2.275261 0.000000 23 O 2.275265 4.484748 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 -0.933171 0.700683 1.461296 2 6 0 -1.310371 1.365482 0.298863 3 6 0 -1.311095 -1.365654 0.297237 4 6 0 -0.933741 -0.702394 1.460534 5 1 0 -0.426802 1.239768 2.257435 6 1 0 -0.427791 -1.242734 2.256085 7 6 0 0.381771 -0.696915 -1.056364 8 1 0 0.005702 -1.342833 -1.838266 9 6 0 0.381690 0.697046 -1.056157 10 1 0 0.005068 1.343196 -1.837591 11 1 0 -1.158695 -2.440356 0.230707 12 1 0 -1.157239 2.440147 0.233446 13 6 0 -2.397447 -0.778383 -0.580491 14 1 0 -2.323665 -1.173478 -1.599185 15 1 0 -3.357144 -1.141747 -0.189861 16 6 0 -2.397471 0.779852 -0.579021 17 1 0 -2.324693 1.176851 -1.597044 18 1 0 -3.356792 1.142445 -0.186748 19 6 0 1.508425 1.141834 -0.206750 20 6 0 1.508365 -1.141777 -0.206746 21 8 0 2.069409 0.000011 0.377757 22 8 0 1.936386 -2.242374 0.016060 23 8 0 1.936745 2.242374 0.015760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240593 0.8478588 0.6467787 ********************************************************************** 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 -- -19.20129 -19.14544 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38176 -0.36455 Alpha occ. eigenvalues -- -0.35778 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15263 0.16667 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30573 0.32446 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42228 0.44302 0.45567 0.46119 Alpha virt. eigenvalues -- 0.48478 0.49903 0.52376 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55883 0.56254 0.57122 0.59322 0.61790 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81832 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84459 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87611 0.89302 0.90771 0.92059 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97262 0.99765 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07567 1.07801 1.08166 Alpha virt. eigenvalues -- 1.14963 1.15945 1.18249 1.19681 1.23769 Alpha virt. eigenvalues -- 1.24275 1.31786 1.35094 1.35625 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40377 1.43689 1.45293 1.48601 Alpha virt. eigenvalues -- 1.50206 1.51631 1.52387 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69147 1.71421 1.72024 1.73008 1.76307 Alpha virt. eigenvalues -- 1.77757 1.77918 1.79647 1.80457 1.82036 Alpha virt. eigenvalues -- 1.82443 1.84881 1.85996 1.86524 1.89843 Alpha virt. eigenvalues -- 1.92883 1.95321 1.96031 1.98630 2.01081 Alpha virt. eigenvalues -- 2.04061 2.05346 2.07179 2.08683 2.08814 Alpha virt. eigenvalues -- 2.13526 2.14460 2.22480 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26702 2.29476 2.29542 2.31464 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38761 2.41451 2.42272 2.46732 Alpha virt. eigenvalues -- 2.52136 2.57991 2.58161 2.62355 2.64348 Alpha virt. eigenvalues -- 2.65795 2.67079 2.67367 2.69217 2.69765 Alpha virt. eigenvalues -- 2.72643 2.81360 2.83420 2.89751 2.92086 Alpha virt. eigenvalues -- 2.99342 3.03260 3.08493 3.14579 3.23703 Alpha virt. eigenvalues -- 4.03900 4.09587 4.10948 4.17764 4.30254 Alpha virt. eigenvalues -- 4.34185 4.40757 4.41733 4.50929 4.54864 Alpha virt. eigenvalues -- 4.55468 4.74086 4.93956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896036 0.546456 -0.042796 0.512265 0.372198 -0.045390 2 C 0.546456 4.989257 -0.021653 -0.042804 -0.047016 0.005502 3 C -0.042796 -0.021653 4.989155 0.546494 0.005499 -0.047015 4 C 0.512265 -0.042804 0.546494 4.895975 -0.045385 0.372198 5 H 0.372198 -0.047016 0.005499 -0.045385 0.557631 -0.006168 6 H -0.045390 0.005502 -0.047015 0.372198 -0.006168 0.557632 7 C -0.030025 -0.018693 0.100681 -0.003742 -0.000076 0.000662 8 H 0.000618 0.000942 -0.009876 0.000291 0.000007 -0.000073 9 C -0.003735 0.100617 -0.018704 -0.030035 0.000665 -0.000077 10 H 0.000293 -0.009878 0.000942 0.000617 -0.000073 0.000007 11 H 0.006671 0.000227 0.364726 -0.038223 -0.000121 -0.006575 12 H -0.038228 0.364726 0.000227 0.006672 -0.006575 -0.000121 13 C -0.028379 -0.031942 0.372803 -0.031212 -0.000086 0.005056 14 H 0.000743 0.001396 -0.033843 0.003591 0.000013 -0.000151 15 H 0.001665 0.001685 -0.035585 -0.005798 -0.000002 -0.000088 16 C -0.031225 0.372828 -0.031961 -0.028357 0.005056 -0.000087 17 H 0.003595 -0.033823 0.001404 0.000742 -0.000151 0.000012 18 H -0.005812 -0.035611 0.001678 0.001670 -0.000088 -0.000002 19 C -0.002580 -0.005489 0.000235 -0.000911 0.001553 -0.000065 20 C -0.000918 0.000235 -0.005518 -0.002569 -0.000066 0.001554 21 O 0.003608 -0.002036 -0.002025 0.003584 -0.000306 -0.000307 22 O 0.000145 0.000023 -0.002597 -0.002282 0.000002 0.000302 23 O -0.002280 -0.002602 0.000023 0.000145 0.000299 0.000002 7 8 9 10 11 12 1 C -0.030025 0.000618 -0.003735 0.000293 0.006671 -0.038228 2 C -0.018693 0.000942 0.100617 -0.009878 0.000227 0.364726 3 C 0.100681 -0.009876 -0.018704 0.000942 0.364726 0.000227 4 C -0.003742 0.000291 -0.030035 0.000617 -0.038223 0.006672 5 H -0.000076 0.000007 0.000665 -0.000073 -0.000121 -0.006575 6 H 0.000662 -0.000073 -0.000077 0.000007 -0.006575 -0.000121 7 C 5.397165 0.356134 0.368484 -0.030384 -0.013635 0.001415 8 H 0.356134 0.527651 -0.030381 -0.002602 -0.000243 -0.000042 9 C 0.368484 -0.030381 5.397077 0.356130 0.001417 -0.013645 10 H -0.030384 -0.002602 0.356130 0.527697 -0.000042 -0.000241 11 H -0.013635 -0.000243 0.001417 -0.000042 0.559478 -0.000004 12 H 0.001415 -0.000042 -0.013645 -0.000241 -0.000004 0.559453 13 C -0.012761 -0.003145 -0.010367 -0.000389 -0.045645 0.004711 14 H -0.005211 0.004556 0.001202 -0.000243 -0.001296 -0.000143 15 H 0.002101 0.000061 0.000187 0.000014 -0.000721 -0.000094 16 C -0.010349 -0.000387 -0.012734 -0.003132 0.004711 -0.045638 17 H 0.001197 -0.000242 -0.005202 0.004553 -0.000142 -0.001305 18 H 0.000187 0.000014 0.002101 0.000061 -0.000094 -0.000716 19 C -0.030420 0.003711 0.325414 -0.026624 -0.000021 -0.000206 20 C 0.325380 -0.026616 -0.030448 0.003713 -0.000208 -0.000021 21 O -0.099433 0.002654 -0.099398 0.002656 0.000070 0.000071 22 O -0.074190 0.000418 0.003664 -0.000034 0.002775 0.000000 23 O 0.003664 -0.000034 -0.074191 0.000418 0.000000 0.002784 13 14 15 16 17 18 1 C -0.028379 0.000743 0.001665 -0.031225 0.003595 -0.005812 2 C -0.031942 0.001396 0.001685 0.372828 -0.033823 -0.035611 3 C 0.372803 -0.033843 -0.035585 -0.031961 0.001404 0.001678 4 C -0.031212 0.003591 -0.005798 -0.028357 0.000742 0.001670 5 H -0.000086 0.000013 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.012761 -0.005211 0.002101 -0.010349 0.001197 0.000187 8 H -0.003145 0.004556 0.000061 -0.000387 -0.000242 0.000014 9 C -0.010367 0.001202 0.000187 -0.012734 -0.005202 0.002101 10 H -0.000389 -0.000243 0.000014 -0.003132 0.004553 0.000061 11 H -0.045645 -0.001296 -0.000721 0.004711 -0.000142 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045638 -0.001305 -0.000716 13 C 5.061545 0.364440 0.375129 0.327556 -0.029469 -0.032130 14 H 0.364440 0.587051 -0.037927 -0.029467 -0.009550 0.004236 15 H 0.375129 -0.037927 0.570703 -0.032122 0.004230 -0.011443 16 C 0.327556 -0.029467 -0.032122 5.061467 0.364459 0.375140 17 H -0.029469 -0.009550 0.004230 0.364459 0.587001 -0.037922 18 H -0.032130 0.004236 -0.011443 0.375140 -0.037922 0.570720 19 C 0.000133 -0.000019 0.000002 0.000740 0.000255 -0.000028 20 C 0.000743 0.000256 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 19 20 21 22 23 1 C -0.002580 -0.000918 0.003608 0.000145 -0.002280 2 C -0.005489 0.000235 -0.002036 0.000023 -0.002602 3 C 0.000235 -0.005518 -0.002025 -0.002597 0.000023 4 C -0.000911 -0.002569 0.003584 -0.002282 0.000145 5 H 0.001553 -0.000066 -0.000306 0.000002 0.000299 6 H -0.000065 0.001554 -0.000307 0.000302 0.000002 7 C -0.030420 0.325380 -0.099433 -0.074190 0.003664 8 H 0.003711 -0.026616 0.002654 0.000418 -0.000034 9 C 0.325414 -0.030448 -0.099398 0.003664 -0.074191 10 H -0.026624 0.003713 0.002656 -0.000034 0.000418 11 H -0.000021 -0.000208 0.000070 0.002775 0.000000 12 H -0.000206 -0.000021 0.000071 0.000000 0.002784 13 C 0.000133 0.000743 -0.000007 0.000089 0.000000 14 H -0.000019 0.000256 0.000000 0.000004 0.000000 15 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 16 C 0.000740 0.000133 -0.000007 0.000000 0.000089 17 H 0.000255 -0.000019 0.000000 0.000000 0.000004 18 H -0.000028 0.000002 0.000000 0.000000 -0.000001 19 C 4.305764 -0.025542 0.215500 0.000060 0.610144 20 C -0.025542 4.305796 0.215551 0.610123 0.000058 21 O 0.215500 0.215551 8.360727 -0.065068 -0.065072 22 O 0.000060 0.610123 -0.065068 7.984639 -0.000027 23 O 0.610144 0.000058 -0.065072 -0.000027 7.984637 Mulliken charges: 1 1 C -0.112927 2 C -0.132346 3 C -0.132296 4 C -0.112929 5 H 0.163192 6 H 0.163193 7 C -0.228152 8 H 0.176582 9 C -0.228043 10 H 0.176542 11 H 0.166898 12 H 0.166921 13 C -0.286670 14 H 0.150360 15 H 0.168034 16 C -0.286710 17 H 0.150372 18 H 0.168040 19 C 0.628393 20 C 0.628408 21 O -0.470760 22 O -0.458043 23 O -0.458058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050265 2 C 0.034575 3 C 0.034602 4 C 0.050264 7 C -0.051570 9 C -0.051501 13 C 0.031724 16 C 0.031702 19 C 0.628393 20 C 0.628408 21 O -0.470760 22 O -0.458043 23 O -0.458058 Electronic spatial extent (au): = 1919.7601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9138 Y= -0.0003 Z= -1.5519 Tot= 6.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1712 YY= -82.0844 ZZ= -69.1616 XY= -0.0019 XZ= -0.6964 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6988 YY= -4.6120 ZZ= 8.3108 XY= -0.0019 XZ= -0.6964 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7853 YYY= -0.0029 ZZZ= 1.7471 XYY= -27.6181 XXY= -0.0053 XXZ= -9.5747 XZZ= 7.9249 YZZ= -0.0026 YYZ= -1.0045 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.5206 YYYY= -846.9458 ZZZZ= -371.7358 XXXY= -0.0166 XXXZ= -3.5659 YYYX= -0.0005 YYYZ= 0.0059 ZZZX= 14.3761 ZZZY= -0.0022 XXYY= -393.4284 XXZZ= -282.7586 YYZZ= -183.2076 XXYZ= 0.0127 YYXZ= 1.2265 ZZXY= -0.0040 N-N= 8.133893843444D+02 E-N=-3.054150093536D+03 KE= 6.071006809954D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C10H10O3|JCW311|17- Mar-2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connec tivity||opt_da_ts_endo||0,1|C,-2.5244500856,-0.5969177882,-0.649345881 1|C,-1.5584098588,-1.3324570452,0.029797982|C,-1.4430188583,1.39368329 78,0.1479126405|C,-2.4652991602,0.803591368,-0.5884996487|H,-3.1529143 221,-1.0787579825,-1.3934712154|H,-3.0482498452,1.3992000879,-1.285832 3635|C,0.3283960795,0.7026866202,-1.088960217|H,0.9869997511,1.2956039 487,-0.4687207179|C,0.2699588312,-0.6887704723,-1.1486299835|H,0.87398 92699,-1.3855981595,-0.5833239003|H,-1.2888590535,2.4672655904,0.06858 87603|H,-1.4948535835,-2.4043135412,-0.142585095|C,-0.9585366326,0.730 4808106,1.4210554266|H,0.050651547,1.073268707,1.6726837412|H,-1.60452 01652,1.0866367843,2.2343818302|C,-1.025020575,-0.8248879914,1.3539198 07|H,-0.0498543776,-1.2727687815,1.572390026|H,-1.7027749582,-1.193291 4565,2.1353133296|C,-0.2184846435,-1.05612833,-2.4959720003|C,-0.12313 57933,1.2233924027,-2.3981397362|O,-0.5586880159,0.1303206855,-3.15681 25369|O,-0.1605264554,2.3458669109,-2.8257036658|O,-0.347429565,-2.130 8574957,-3.0179768321||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833 967|RMSD=8.529e-009|RMSF=7.097e-006|Dipole=-0.1190497,-0.0978788,2.400 4977|Quadrupole=5.6495463,-3.4033311,-2.2462152,-0.4687039,2.1224755,- 0.1403631|PG=C01 [X(C10H10O3)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 33 minutes 26.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:12:48 2014. 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.chk" -------------- opt_da_ts_endo -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5244500856,-0.5969177882,-0.6493458811 C,0,-1.5584098588,-1.3324570452,0.029797982 C,0,-1.4430188583,1.3936832978,0.1479126405 C,0,-2.4652991602,0.803591368,-0.5884996487 H,0,-3.1529143221,-1.0787579825,-1.3934712154 H,0,-3.0482498452,1.3992000879,-1.2858323635 C,0,0.3283960795,0.7026866202,-1.088960217 H,0,0.9869997511,1.2956039487,-0.4687207179 C,0,0.2699588312,-0.6887704723,-1.1486299835 H,0,0.8739892699,-1.3855981595,-0.5833239003 H,0,-1.2888590535,2.4672655904,0.0685887603 H,0,-1.4948535835,-2.4043135412,-0.142585095 C,0,-0.9585366326,0.7304808106,1.4210554266 H,0,0.050651547,1.073268707,1.6726837412 H,0,-1.6045201652,1.0866367843,2.2343818302 C,0,-1.025020575,-0.8248879914,1.353919807 H,0,-0.0498543776,-1.2727687815,1.572390026 H,0,-1.7027749582,-1.1932914565,2.1353133296 C,0,-0.2184846435,-1.05612833,-2.4959720003 C,0,-0.1231357933,1.2233924027,-2.3981397362 O,0,-0.5586880159,0.1303206855,-3.1568125369 O,0,-0.1605264554,2.3458669109,-2.8257036658 O,0,-0.347429565,-2.1308574957,-3.0179768321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,9) 2.2685 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.2683 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.394 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4795 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4795 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2017 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5086 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0953 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7802 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 98.978 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9668 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6026 calculate D2E/DX2 analytically ! ! A7 A(9,2,12) 98.6399 calculate D2E/DX2 analytically ! ! A8 A(9,2,16) 94.3124 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6257 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 98.9744 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9649 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6104 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 98.6418 calculate D2E/DX2 analytically ! ! A14 A(7,3,13) 94.3092 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6219 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5093 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.779 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0913 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 89.7618 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 107.1387 calculate D2E/DX2 analytically ! ! A21 A(3,7,20) 97.8719 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.6722 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 120.0197 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 107.496 calculate D2E/DX2 analytically ! ! A25 A(2,9,7) 107.1453 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 89.759 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 97.8473 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.6754 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 107.4984 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 120.0232 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.533 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.9973 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7731 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6897 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.202 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.3039 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.7725 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.5383 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.9921 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.201 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.3036 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6914 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 107.4373 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 130.7732 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.7877 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.438 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 130.7724 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.7877 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.2843 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -64.8291 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.9758 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3843 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 100.6526 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.494 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.1339 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0192 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.5276 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5094 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,7) 56.2958 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,10) -175.1126 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,19) -54.8141 calculate D2E/DX2 analytically ! ! D14 D(12,2,9,7) 177.6242 calculate D2E/DX2 analytically ! ! D15 D(12,2,9,10) -53.7841 calculate D2E/DX2 analytically ! ! D16 D(12,2,9,19) 66.5144 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,7) -64.5976 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,10) 63.994 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,19) -175.7074 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.532 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.7095 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.6779 calculate D2E/DX2 analytically ! ! D23 D(9,2,16,13) 69.3436 calculate D2E/DX2 analytically ! ! D24 D(9,2,16,17) -55.8339 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,18) -170.4466 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.2507 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.0732 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -68.5395 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 64.8231 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -100.6388 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.9691 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.5073 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3865 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.1516 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,8) 175.0466 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,9) -56.3657 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 54.7493 calculate D2E/DX2 analytically ! ! D38 D(11,3,7,8) 53.7205 calculate D2E/DX2 analytically ! ! D39 D(11,3,7,9) -177.6918 calculate D2E/DX2 analytically ! ! D40 D(11,3,7,20) -66.5768 calculate D2E/DX2 analytically ! ! D41 D(13,3,7,8) -64.0535 calculate D2E/DX2 analytically ! ! D42 D(13,3,7,9) 64.5343 calculate D2E/DX2 analytically ! ! D43 D(13,3,7,20) 175.6492 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.635 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7541 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.4599 calculate D2E/DX2 analytically ! ! D47 D(7,3,13,14) 55.7639 calculate D2E/DX2 analytically ! ! D48 D(7,3,13,15) 170.3748 calculate D2E/DX2 analytically ! ! D49 D(7,3,13,16) -69.4112 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1429 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 68.468 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.3181 calculate D2E/DX2 analytically ! ! D53 D(3,7,9,2) 0.0398 calculate D2E/DX2 analytically ! ! D54 D(3,7,9,10) -102.9195 calculate D2E/DX2 analytically ! ! D55 D(3,7,9,19) 104.3444 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,2) 102.9957 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0365 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -152.6996 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,2) -104.2889 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 152.7519 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0158 calculate D2E/DX2 analytically ! ! D62 D(3,7,20,21) -105.2974 calculate D2E/DX2 analytically ! ! D63 D(3,7,20,22) 74.1988 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 160.399 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) -20.1048 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 5.5269 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) -174.977 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,21) 105.2693 calculate D2E/DX2 analytically ! ! D69 D(2,9,19,23) -74.24 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -5.5531 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) 174.9376 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -160.4442 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) 20.0465 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0501 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.8667 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.8228 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.7608 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0559 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3664 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.93 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2533 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0572 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 9.16 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -171.2771 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -9.1504 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 171.2985 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 -2.524450 -0.596918 -0.649346 2 6 0 -1.558410 -1.332457 0.029798 3 6 0 -1.443019 1.393683 0.147913 4 6 0 -2.465299 0.803591 -0.588500 5 1 0 -3.152914 -1.078758 -1.393471 6 1 0 -3.048250 1.399200 -1.285832 7 6 0 0.328396 0.702687 -1.088960 8 1 0 0.987000 1.295604 -0.468721 9 6 0 0.269959 -0.688770 -1.148630 10 1 0 0.873989 -1.385598 -0.583324 11 1 0 -1.288859 2.467266 0.068589 12 1 0 -1.494854 -2.404314 -0.142585 13 6 0 -0.958537 0.730481 1.421055 14 1 0 0.050652 1.073269 1.672684 15 1 0 -1.604520 1.086637 2.234382 16 6 0 -1.025021 -0.824888 1.353920 17 1 0 -0.049854 -1.272769 1.572390 18 1 0 -1.702775 -1.193291 2.135313 19 6 0 -0.218485 -1.056128 -2.495972 20 6 0 -0.123136 1.223392 -2.398140 21 8 0 -0.558688 0.130321 -3.156813 22 8 0 -0.160526 2.345867 -2.825704 23 8 0 -0.347430 -2.130857 -3.017977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391218 0.000000 3 C 2.401584 2.731137 0.000000 4 C 1.403078 2.401550 1.391247 0.000000 5 H 1.086674 2.152325 3.378250 2.159637 0.000000 6 H 2.159622 3.378233 2.152306 1.086671 2.482502 7 C 3.165591 2.992234 2.268313 2.839960 3.922473 8 H 3.993062 3.692470 2.508953 3.489239 4.861239 9 C 2.840148 2.268470 2.991977 3.165837 3.453708 10 H 3.489379 2.509045 3.691563 3.992922 4.119034 11 H 3.381026 3.809469 1.087491 2.140932 4.264576 12 H 2.140924 1.087489 3.809443 3.381014 2.463936 13 C 2.915585 2.559523 1.515075 2.512765 4.001275 14 H 3.848700 3.328013 2.158389 3.393477 4.929032 15 H 3.463598 3.273275 2.115116 2.964745 4.499753 16 C 2.512635 1.515067 2.559538 2.915363 3.484328 17 H 3.393598 2.158447 3.328665 3.849037 4.296854 18 H 2.963973 2.115042 3.272564 3.462390 3.816850 19 C 2.989712 2.872503 3.806729 3.484994 3.134788 20 C 3.483980 3.806213 2.872886 2.989441 3.935583 21 O 3.268101 3.646046 3.646825 3.268744 3.361734 22 O 4.357138 4.861896 3.375475 3.563099 4.767990 23 O 3.564099 3.375329 4.862670 4.358752 3.408325 6 7 8 9 10 6 H 0.000000 7 C 3.453350 0.000000 8 H 4.118452 1.081669 0.000000 9 C 3.922876 1.393961 2.216792 0.000000 10 H 4.861335 2.216816 2.686029 1.081662 0.000000 11 H 2.463874 2.658792 2.615535 3.724527 4.466258 12 H 4.264595 3.724690 4.467141 2.658905 2.615999 13 C 3.484441 2.820842 2.770511 3.182257 3.442888 14 H 4.296771 2.800205 2.347721 3.333570 3.437075 15 H 3.817586 3.863701 3.750521 4.255645 4.493820 16 C 4.001039 3.183219 3.444812 2.821038 2.770117 17 H 4.929425 3.335908 3.440601 2.801300 2.348046 18 H 4.498394 4.256328 4.495607 3.864001 3.750691 19 C 3.937086 2.317799 3.330703 1.479479 2.227167 20 C 3.134394 1.479516 2.227167 2.317793 3.330863 21 O 3.362817 2.321752 3.312533 2.321716 3.312615 22 O 3.406806 2.440362 2.824046 3.493840 4.474631 23 O 4.770331 3.493826 4.474377 2.440336 2.823971 11 12 13 14 15 11 H 0.000000 12 H 4.880503 0.000000 13 C 2.225916 3.543945 0.000000 14 H 2.512098 4.216321 1.095117 0.000000 15 H 2.587748 4.224776 1.098017 1.747935 0.000000 16 C 3.544004 2.225950 1.558236 2.204922 2.182879 17 H 4.217156 2.511883 2.204907 2.350330 2.902071 18 H 4.224021 2.588171 2.182878 2.902727 2.284194 19 C 4.487424 2.997524 4.368381 4.688759 5.374829 20 C 2.998480 4.486579 3.940445 4.077296 4.865538 21 O 4.049404 4.048005 4.634323 4.958274 5.574341 22 O 3.108826 5.616384 4.613161 4.679700 5.410660 23 O 5.617465 3.107931 5.316551 5.694488 6.286479 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098020 1.747955 0.000000 19 C 3.940259 4.077614 4.865258 0.000000 20 C 4.368844 4.690554 5.374739 2.283611 0.000000 21 O 4.634285 4.959126 5.573821 1.400039 1.400034 22 O 5.316981 5.696490 6.286164 3.418429 1.201731 23 O 4.612826 4.679352 5.410397 1.201732 3.418406 21 22 23 21 O 0.000000 22 O 2.275261 0.000000 23 O 2.275265 4.484748 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 -0.933171 0.700683 1.461296 2 6 0 -1.310371 1.365482 0.298863 3 6 0 -1.311095 -1.365654 0.297237 4 6 0 -0.933741 -0.702394 1.460534 5 1 0 -0.426802 1.239768 2.257435 6 1 0 -0.427791 -1.242734 2.256085 7 6 0 0.381771 -0.696915 -1.056364 8 1 0 0.005702 -1.342833 -1.838266 9 6 0 0.381690 0.697046 -1.056157 10 1 0 0.005068 1.343196 -1.837591 11 1 0 -1.158695 -2.440356 0.230707 12 1 0 -1.157239 2.440147 0.233446 13 6 0 -2.397447 -0.778383 -0.580491 14 1 0 -2.323665 -1.173478 -1.599185 15 1 0 -3.357144 -1.141747 -0.189861 16 6 0 -2.397471 0.779852 -0.579021 17 1 0 -2.324693 1.176851 -1.597044 18 1 0 -3.356792 1.142445 -0.186748 19 6 0 1.508425 1.141834 -0.206750 20 6 0 1.508365 -1.141777 -0.206746 21 8 0 2.069409 0.000011 0.377757 22 8 0 1.936386 -2.242374 0.016060 23 8 0 1.936745 2.242374 0.015760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240593 0.8478588 0.6467787 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 813.3893843444 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_endo.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) = -612.683396654 A.U. after 1 cycles NFock= 1 Conv=0.60D-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= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.63D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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 -- -19.20129 -19.14544 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38176 -0.36455 Alpha occ. eigenvalues -- -0.35778 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15263 0.16667 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30573 0.32446 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42228 0.44302 0.45567 0.46119 Alpha virt. eigenvalues -- 0.48478 0.49903 0.52376 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55883 0.56254 0.57122 0.59322 0.61790 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81832 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84459 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87611 0.89302 0.90771 0.92059 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97262 0.99765 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07567 1.07801 1.08166 Alpha virt. eigenvalues -- 1.14963 1.15945 1.18249 1.19681 1.23769 Alpha virt. eigenvalues -- 1.24275 1.31786 1.35094 1.35625 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40377 1.43689 1.45293 1.48601 Alpha virt. eigenvalues -- 1.50206 1.51631 1.52387 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69147 1.71421 1.72024 1.73008 1.76307 Alpha virt. eigenvalues -- 1.77757 1.77918 1.79647 1.80457 1.82036 Alpha virt. eigenvalues -- 1.82443 1.84881 1.85996 1.86524 1.89843 Alpha virt. eigenvalues -- 1.92883 1.95321 1.96031 1.98630 2.01081 Alpha virt. eigenvalues -- 2.04061 2.05346 2.07179 2.08683 2.08814 Alpha virt. eigenvalues -- 2.13526 2.14460 2.22480 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26702 2.29476 2.29542 2.31464 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38761 2.41451 2.42272 2.46732 Alpha virt. eigenvalues -- 2.52136 2.57991 2.58161 2.62355 2.64348 Alpha virt. eigenvalues -- 2.65795 2.67079 2.67367 2.69217 2.69765 Alpha virt. eigenvalues -- 2.72643 2.81360 2.83420 2.89751 2.92086 Alpha virt. eigenvalues -- 2.99342 3.03260 3.08493 3.14579 3.23703 Alpha virt. eigenvalues -- 4.03900 4.09587 4.10948 4.17764 4.30254 Alpha virt. eigenvalues -- 4.34185 4.40757 4.41733 4.50929 4.54864 Alpha virt. eigenvalues -- 4.55468 4.74086 4.93956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896036 0.546456 -0.042796 0.512265 0.372198 -0.045390 2 C 0.546456 4.989257 -0.021653 -0.042804 -0.047016 0.005502 3 C -0.042796 -0.021653 4.989154 0.546494 0.005499 -0.047015 4 C 0.512265 -0.042804 0.546494 4.895977 -0.045385 0.372198 5 H 0.372198 -0.047016 0.005499 -0.045385 0.557631 -0.006168 6 H -0.045390 0.005502 -0.047015 0.372198 -0.006168 0.557631 7 C -0.030025 -0.018693 0.100681 -0.003742 -0.000076 0.000662 8 H 0.000618 0.000942 -0.009876 0.000291 0.000007 -0.000073 9 C -0.003735 0.100617 -0.018703 -0.030035 0.000665 -0.000077 10 H 0.000293 -0.009878 0.000942 0.000617 -0.000073 0.000007 11 H 0.006671 0.000227 0.364726 -0.038223 -0.000121 -0.006575 12 H -0.038228 0.364726 0.000227 0.006672 -0.006575 -0.000121 13 C -0.028379 -0.031942 0.372803 -0.031212 -0.000086 0.005056 14 H 0.000743 0.001396 -0.033843 0.003591 0.000013 -0.000151 15 H 0.001665 0.001685 -0.035585 -0.005798 -0.000002 -0.000088 16 C -0.031225 0.372828 -0.031961 -0.028357 0.005056 -0.000087 17 H 0.003595 -0.033823 0.001404 0.000742 -0.000151 0.000012 18 H -0.005812 -0.035611 0.001678 0.001670 -0.000088 -0.000002 19 C -0.002580 -0.005489 0.000235 -0.000911 0.001553 -0.000065 20 C -0.000918 0.000235 -0.005518 -0.002569 -0.000066 0.001554 21 O 0.003608 -0.002036 -0.002025 0.003584 -0.000306 -0.000307 22 O 0.000145 0.000023 -0.002597 -0.002282 0.000002 0.000302 23 O -0.002280 -0.002602 0.000023 0.000145 0.000299 0.000002 7 8 9 10 11 12 1 C -0.030025 0.000618 -0.003735 0.000293 0.006671 -0.038228 2 C -0.018693 0.000942 0.100617 -0.009878 0.000227 0.364726 3 C 0.100681 -0.009876 -0.018703 0.000942 0.364726 0.000227 4 C -0.003742 0.000291 -0.030035 0.000617 -0.038223 0.006672 5 H -0.000076 0.000007 0.000665 -0.000073 -0.000121 -0.006575 6 H 0.000662 -0.000073 -0.000077 0.000007 -0.006575 -0.000121 7 C 5.397165 0.356134 0.368484 -0.030384 -0.013635 0.001415 8 H 0.356134 0.527651 -0.030381 -0.002602 -0.000243 -0.000042 9 C 0.368484 -0.030381 5.397077 0.356130 0.001417 -0.013645 10 H -0.030384 -0.002602 0.356130 0.527697 -0.000042 -0.000241 11 H -0.013635 -0.000243 0.001417 -0.000042 0.559478 -0.000004 12 H 0.001415 -0.000042 -0.013645 -0.000241 -0.000004 0.559453 13 C -0.012761 -0.003145 -0.010367 -0.000389 -0.045645 0.004711 14 H -0.005211 0.004556 0.001202 -0.000243 -0.001296 -0.000143 15 H 0.002101 0.000061 0.000187 0.000014 -0.000721 -0.000094 16 C -0.010349 -0.000387 -0.012734 -0.003132 0.004711 -0.045638 17 H 0.001197 -0.000242 -0.005202 0.004553 -0.000142 -0.001305 18 H 0.000187 0.000014 0.002101 0.000061 -0.000094 -0.000716 19 C -0.030420 0.003711 0.325414 -0.026624 -0.000021 -0.000206 20 C 0.325380 -0.026616 -0.030448 0.003713 -0.000208 -0.000021 21 O -0.099433 0.002654 -0.099398 0.002656 0.000070 0.000071 22 O -0.074190 0.000418 0.003664 -0.000034 0.002775 0.000000 23 O 0.003664 -0.000034 -0.074191 0.000418 0.000000 0.002784 13 14 15 16 17 18 1 C -0.028379 0.000743 0.001665 -0.031225 0.003595 -0.005812 2 C -0.031942 0.001396 0.001685 0.372828 -0.033823 -0.035611 3 C 0.372803 -0.033843 -0.035585 -0.031961 0.001404 0.001678 4 C -0.031212 0.003591 -0.005798 -0.028357 0.000742 0.001670 5 H -0.000086 0.000013 -0.000002 0.005056 -0.000151 -0.000088 6 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 7 C -0.012761 -0.005211 0.002101 -0.010349 0.001197 0.000187 8 H -0.003145 0.004556 0.000061 -0.000387 -0.000242 0.000014 9 C -0.010367 0.001202 0.000187 -0.012734 -0.005202 0.002101 10 H -0.000389 -0.000243 0.000014 -0.003132 0.004553 0.000061 11 H -0.045645 -0.001296 -0.000721 0.004711 -0.000142 -0.000094 12 H 0.004711 -0.000143 -0.000094 -0.045638 -0.001305 -0.000716 13 C 5.061545 0.364440 0.375129 0.327556 -0.029469 -0.032130 14 H 0.364440 0.587051 -0.037927 -0.029467 -0.009550 0.004236 15 H 0.375129 -0.037927 0.570703 -0.032123 0.004230 -0.011443 16 C 0.327556 -0.029467 -0.032123 5.061466 0.364459 0.375140 17 H -0.029469 -0.009550 0.004230 0.364459 0.587001 -0.037922 18 H -0.032130 0.004236 -0.011443 0.375140 -0.037922 0.570720 19 C 0.000133 -0.000019 0.000002 0.000740 0.000255 -0.000028 20 C 0.000743 0.000256 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 22 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 19 20 21 22 23 1 C -0.002580 -0.000918 0.003608 0.000145 -0.002280 2 C -0.005489 0.000235 -0.002036 0.000023 -0.002602 3 C 0.000235 -0.005518 -0.002025 -0.002597 0.000023 4 C -0.000911 -0.002569 0.003584 -0.002282 0.000145 5 H 0.001553 -0.000066 -0.000306 0.000002 0.000299 6 H -0.000065 0.001554 -0.000307 0.000302 0.000002 7 C -0.030420 0.325380 -0.099433 -0.074190 0.003664 8 H 0.003711 -0.026616 0.002654 0.000418 -0.000034 9 C 0.325414 -0.030448 -0.099398 0.003664 -0.074191 10 H -0.026624 0.003713 0.002656 -0.000034 0.000418 11 H -0.000021 -0.000208 0.000070 0.002775 0.000000 12 H -0.000206 -0.000021 0.000071 0.000000 0.002784 13 C 0.000133 0.000743 -0.000007 0.000089 0.000000 14 H -0.000019 0.000256 0.000000 0.000004 0.000000 15 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 16 C 0.000740 0.000133 -0.000007 0.000000 0.000089 17 H 0.000255 -0.000019 0.000000 0.000000 0.000004 18 H -0.000028 0.000002 0.000000 0.000000 -0.000001 19 C 4.305764 -0.025542 0.215499 0.000060 0.610145 20 C -0.025542 4.305797 0.215550 0.610123 0.000058 21 O 0.215499 0.215550 8.360729 -0.065068 -0.065072 22 O 0.000060 0.610123 -0.065068 7.984637 -0.000027 23 O 0.610145 0.000058 -0.065072 -0.000027 7.984635 Mulliken charges: 1 1 C -0.112926 2 C -0.132346 3 C -0.132295 4 C -0.112930 5 H 0.163192 6 H 0.163193 7 C -0.228151 8 H 0.176582 9 C -0.228043 10 H 0.176542 11 H 0.166898 12 H 0.166921 13 C -0.286670 14 H 0.150360 15 H 0.168034 16 C -0.286710 17 H 0.150372 18 H 0.168040 19 C 0.628392 20 C 0.628408 21 O -0.470761 22 O -0.458042 23 O -0.458057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050266 2 C 0.034575 3 C 0.034603 4 C 0.050262 7 C -0.051570 9 C -0.051501 13 C 0.031724 16 C 0.031702 19 C 0.628392 20 C 0.628408 21 O -0.470761 22 O -0.458042 23 O -0.458057 APT charges: 1 1 C -0.096305 2 C 0.114588 3 C 0.114557 4 C -0.096365 5 H 0.048045 6 H 0.048053 7 C -0.140761 8 H 0.043513 9 C -0.140986 10 H 0.043514 11 H 0.003845 12 H 0.003874 13 C 0.074734 14 H -0.020080 15 H -0.024391 16 C 0.074782 17 H -0.020086 18 H -0.024425 19 C 1.079711 20 C 1.079478 21 O -0.751996 22 O -0.706602 23 O -0.706696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048259 2 C 0.118462 3 C 0.118402 4 C -0.048313 7 C -0.097249 9 C -0.097472 13 C 0.030262 16 C 0.030271 19 C 1.079711 20 C 1.079478 21 O -0.751996 22 O -0.706602 23 O -0.706696 Electronic spatial extent (au): = 1919.7601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9138 Y= -0.0003 Z= -1.5519 Tot= 6.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1712 YY= -82.0843 ZZ= -69.1616 XY= -0.0019 XZ= -0.6964 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6988 YY= -4.6120 ZZ= 8.3108 XY= -0.0019 XZ= -0.6964 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7853 YYY= -0.0029 ZZZ= 1.7471 XYY= -27.6180 XXY= -0.0054 XXZ= -9.5747 XZZ= 7.9249 YZZ= -0.0026 YYZ= -1.0045 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.5206 YYYY= -846.9456 ZZZZ= -371.7358 XXXY= -0.0166 XXXZ= -3.5659 YYYX= -0.0005 YYYZ= 0.0059 ZZZX= 14.3761 ZZZY= -0.0022 XXYY= -393.4283 XXZZ= -282.7586 YYZZ= -183.2076 XXYZ= 0.0127 YYXZ= 1.2265 ZZXY= -0.0040 N-N= 8.133893843444D+02 E-N=-3.054150096350D+03 KE= 6.071006794550D+02 Exact polarizability: 116.709 0.007 120.935 -1.893 0.000 93.070 Approx polarizability: 182.074 0.032 232.689 -16.744 -0.002 170.738 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 --- -446.9538 -14.3265 -0.0013 -0.0012 -0.0011 4.4093 Low frequencies --- 11.1785 59.6635 118.3943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2453926 23.7369224 7.2738447 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 -- -446.9533 59.6501 118.3727 Red. masses -- 7.5739 4.5305 6.0190 Frc consts -- 0.8914 0.0095 0.0497 IR Inten -- 1.4411 1.2854 0.2312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 2 6 0.28 -0.09 -0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 3 6 0.28 0.09 -0.24 0.05 0.02 0.15 -0.18 0.02 0.08 4 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 5 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 6 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 7 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 8 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 9 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 10 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 11 1 0.16 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 12 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 13 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 14 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 15 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 16 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 17 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 18 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 19 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 20 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 21 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 23 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1901 164.5724 175.5104 Red. masses -- 6.9835 4.9107 15.1576 Frc consts -- 0.0655 0.0784 0.2751 IR Inten -- 4.0345 0.0022 2.3938 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 2 6 0.14 0.00 -0.05 0.23 -0.13 -0.12 0.02 0.00 0.00 3 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 4 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 5 1 0.36 0.00 -0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 6 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 7 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 8 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 9 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 10 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 11 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 12 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 13 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 14 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 15 1 0.09 0.00 0.17 -0.19 0.16 0.15 0.01 0.00 0.04 16 6 0.05 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 17 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 18 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 19 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 20 6 -0.12 -0.01 0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 21 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 22 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 0.26 0.08 -0.31 23 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.5897 242.3269 365.2012 Red. masses -- 1.9734 3.9021 3.2796 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0721 2.7889 0.1429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 2 6 -0.05 0.02 0.07 0.08 0.01 0.10 -0.10 0.02 0.05 3 6 0.05 0.02 -0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 4 6 0.05 -0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 5 1 -0.11 -0.05 0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 6 1 0.11 -0.05 -0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 7 6 -0.02 -0.03 0.03 -0.03 0.01 -0.04 -0.09 0.01 0.15 8 1 0.01 -0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 0.18 9 6 0.02 -0.03 -0.03 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 10 1 -0.01 -0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 0.18 11 1 0.03 0.02 -0.13 0.10 0.00 0.12 -0.17 -0.03 0.08 12 1 -0.03 0.02 0.13 0.10 0.00 0.12 -0.17 0.03 0.08 13 6 -0.09 0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 14 1 -0.40 -0.09 0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 15 1 -0.03 0.22 0.42 0.15 0.02 -0.25 -0.04 -0.01 -0.31 16 6 0.09 0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 17 1 0.40 -0.09 -0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 18 1 0.03 0.22 -0.42 0.15 -0.02 -0.25 -0.04 0.01 -0.31 19 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.02 22 8 0.05 0.00 0.00 -0.10 -0.02 -0.06 -0.04 -0.02 -0.06 23 8 -0.05 0.00 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.06 10 11 12 A A A Frequencies -- 409.0459 414.8719 537.5421 Red. masses -- 9.1882 6.2816 4.5709 Frc consts -- 0.9058 0.6370 0.7782 IR Inten -- 7.9878 1.0996 0.4751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 2 6 0.05 0.00 -0.06 0.02 -0.02 0.03 0.13 0.03 0.09 3 6 0.05 0.00 -0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.08 4 6 -0.06 0.00 -0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 5 1 -0.10 -0.01 0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 6 1 -0.10 0.02 0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 7 6 0.18 0.02 0.07 -0.25 -0.03 0.29 -0.02 0.02 -0.01 8 1 0.26 -0.01 0.06 -0.20 -0.14 0.36 -0.04 0.04 -0.02 9 6 0.18 -0.02 0.07 0.25 -0.03 -0.29 0.02 0.02 0.01 10 1 0.26 0.01 0.07 0.20 -0.14 -0.36 0.04 0.04 0.02 11 1 0.12 0.02 -0.11 -0.04 -0.03 0.04 0.06 0.05 0.08 12 1 0.12 -0.02 -0.11 0.04 -0.03 -0.04 -0.06 0.05 -0.08 13 6 -0.05 0.00 0.07 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 14 1 -0.20 0.00 0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 15 1 0.02 0.00 0.23 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 16 6 -0.05 0.00 0.07 0.04 -0.08 0.02 0.15 -0.16 0.11 17 1 -0.20 0.00 0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 18 1 0.02 0.00 0.23 0.04 -0.07 0.03 0.21 -0.10 0.18 19 6 0.08 0.02 0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 20 6 0.08 -0.02 0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 21 8 0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.25 -0.22 -0.24 -0.03 0.06 -0.14 0.03 0.00 0.02 23 8 -0.25 0.22 -0.24 0.03 0.06 0.14 -0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2574 593.1848 600.5987 Red. masses -- 3.0960 6.0096 4.7770 Frc consts -- 0.5563 1.2459 1.0153 IR Inten -- 0.4129 0.1648 5.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.03 -0.10 0.03 -0.21 -0.08 -0.05 -0.03 2 6 -0.07 0.05 0.10 0.02 0.31 -0.01 0.01 -0.02 -0.06 3 6 0.07 0.05 -0.10 0.02 -0.31 -0.01 -0.01 -0.02 0.06 4 6 -0.23 0.04 0.03 -0.10 -0.03 -0.21 0.08 -0.05 0.03 5 1 0.48 -0.04 -0.13 -0.06 -0.21 -0.07 -0.17 0.01 -0.01 6 1 -0.48 -0.04 0.13 -0.06 0.21 -0.07 0.17 0.01 0.01 7 6 -0.02 0.04 -0.06 -0.05 0.03 0.05 -0.20 0.12 -0.02 8 1 0.00 0.15 -0.16 -0.11 -0.04 0.14 -0.40 0.33 -0.10 9 6 0.02 0.04 0.06 -0.05 -0.03 0.05 0.20 0.12 0.02 10 1 0.00 0.15 0.16 -0.11 0.04 0.14 0.40 0.33 0.10 11 1 0.05 0.04 0.02 0.12 -0.30 -0.01 0.00 -0.01 -0.04 12 1 -0.05 0.04 -0.02 0.12 0.30 -0.01 0.00 -0.01 0.04 13 6 -0.02 -0.08 -0.02 0.16 -0.06 0.13 0.03 0.04 0.01 14 1 -0.21 -0.09 -0.03 -0.08 0.04 0.07 0.15 0.05 0.02 15 1 0.06 -0.06 0.19 0.13 0.11 0.21 -0.01 0.00 -0.12 16 6 0.02 -0.08 0.02 0.16 0.06 0.13 -0.03 0.04 -0.01 17 1 0.21 -0.09 0.03 -0.08 -0.04 0.07 -0.15 0.05 -0.02 18 1 -0.06 -0.06 -0.19 0.13 -0.11 0.21 0.01 0.00 0.12 19 6 -0.01 -0.03 0.05 -0.05 -0.08 0.05 0.15 -0.11 0.08 20 6 0.01 -0.03 -0.05 -0.05 0.08 0.05 -0.15 -0.11 -0.08 21 8 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 -0.13 0.00 22 8 0.04 0.00 0.05 -0.01 0.09 -0.02 0.15 0.06 0.10 23 8 -0.04 0.00 -0.05 -0.01 -0.10 -0.02 -0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2155 717.7851 730.7655 Red. masses -- 9.3290 8.0410 4.1066 Frc consts -- 2.1486 2.4409 1.2921 IR Inten -- 3.6263 22.4904 17.4025 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 0.02 -0.03 -0.02 -0.03 0.00 0.00 2 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 3 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.02 0.00 0.08 -0.02 -0.03 0.02 -0.03 0.00 0.00 5 1 0.06 0.09 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.11 6 1 0.06 -0.09 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.11 7 6 0.01 0.05 -0.07 0.14 0.35 0.14 -0.04 0.01 0.06 8 1 0.26 -0.22 0.04 -0.01 0.29 0.28 -0.44 -0.04 0.30 9 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 -0.04 -0.01 0.06 10 1 0.26 0.22 0.04 0.01 0.29 -0.28 -0.44 0.04 0.30 11 1 0.11 0.16 -0.09 0.12 0.03 -0.11 0.15 0.03 -0.09 12 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 0.15 -0.03 -0.09 13 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 14 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 15 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 16 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 0.00 17 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 18 1 -0.02 0.04 -0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 19 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.24 20 6 -0.04 0.33 0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 21 8 0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 22 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 23 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 19 20 21 A A A Frequencies -- 746.9526 759.7736 814.2982 Red. masses -- 1.2784 8.4070 1.2310 Frc consts -- 0.4202 2.8593 0.4809 IR Inten -- 15.5426 1.8915 30.7759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.01 2 6 0.01 -0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 3 6 0.01 0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 4 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 5 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 6 1 0.41 0.06 -0.23 0.07 0.00 -0.01 0.13 0.08 -0.03 7 6 0.01 0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 8 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 0.34 0.10 -0.28 9 6 0.01 -0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 10 1 -0.14 0.01 0.11 0.28 0.11 -0.23 0.34 -0.10 -0.28 11 1 0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 -0.04 -0.02 12 1 0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 0.04 -0.02 13 6 0.01 -0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 14 1 0.03 -0.01 0.00 0.06 0.01 0.00 0.26 0.20 -0.02 15 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 16 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 17 1 0.03 0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 -0.02 18 1 -0.01 0.01 -0.02 0.08 0.01 0.10 -0.11 0.21 -0.29 19 6 -0.04 0.02 0.04 -0.38 0.05 0.32 0.02 -0.01 -0.02 20 6 -0.04 -0.02 0.04 0.38 0.05 -0.32 0.02 0.01 -0.02 21 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.02 -0.01 -0.01 -0.08 -0.06 0.09 -0.01 0.00 0.00 23 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6367 847.2400 863.6499 Red. masses -- 2.7123 1.5548 1.3082 Frc consts -- 1.1239 0.6576 0.5749 IR Inten -- 0.6757 0.5574 20.6784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 2 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 3 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 4 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 5 1 -0.05 0.04 -0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 6 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 7 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 8 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.34 0.13 -0.27 9 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 10 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 11 1 -0.27 0.09 -0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 12 1 -0.26 -0.09 -0.13 0.46 -0.16 -0.33 -0.14 -0.01 0.03 13 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 14 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 15 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 16 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 17 1 0.32 -0.40 0.07 0.10 0.01 0.01 -0.14 0.17 0.06 18 1 0.06 0.09 -0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 19 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 20 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 21 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8432 902.4793 915.4822 Red. masses -- 8.3372 3.5669 2.5889 Frc consts -- 3.9246 1.7117 1.2784 IR Inten -- 4.6048 135.6815 13.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 2 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 3 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 4 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 5 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 6 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 7 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 8 1 0.29 0.14 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 9 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 10 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 11 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 12 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 13 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 14 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 15 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 16 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 17 1 -0.01 -0.02 -0.01 -0.02 -0.12 -0.06 0.14 0.21 0.14 18 1 -0.01 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 19 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 20 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 21 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 23 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0325 983.5030 988.9972 Red. masses -- 1.4663 1.7902 1.2804 Frc consts -- 0.7618 1.0203 0.7379 IR Inten -- 0.3051 5.7572 4.2238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 2 6 0.03 0.08 0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 3 6 -0.03 0.08 -0.01 0.00 0.09 0.00 0.07 0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 5 1 -0.04 -0.09 0.06 0.51 -0.12 -0.37 0.28 -0.11 -0.16 6 1 0.04 -0.09 -0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 7 6 -0.07 -0.01 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 8 1 0.39 0.19 -0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 9 6 0.07 -0.01 -0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 10 1 -0.39 0.19 0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 11 1 -0.24 0.05 0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 12 1 0.24 0.05 -0.01 0.05 0.08 0.03 -0.35 0.07 0.41 13 6 0.02 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 14 1 0.20 -0.12 0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 15 1 0.01 -0.11 -0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 16 6 -0.02 -0.03 -0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 17 1 -0.20 -0.12 -0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 18 1 -0.01 -0.11 0.04 0.09 -0.07 0.08 0.04 0.17 0.01 19 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4529 1029.0829 1053.0598 Red. masses -- 1.6592 2.6729 1.8128 Frc consts -- 1.0260 1.6678 1.1844 IR Inten -- 1.7081 2.4742 7.7592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 2 6 0.04 -0.07 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 3 6 -0.04 -0.07 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 4 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.01 -0.03 5 1 0.37 -0.05 -0.07 0.23 0.06 0.04 -0.02 0.00 0.07 6 1 -0.37 -0.05 0.07 0.23 -0.06 0.04 0.02 0.01 -0.07 7 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 8 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.10 9 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 10 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.10 11 1 0.44 0.02 -0.26 -0.25 -0.17 -0.24 -0.20 -0.07 0.16 12 1 -0.43 0.02 0.27 -0.25 0.17 -0.24 0.21 -0.07 -0.16 13 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 14 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 15 1 -0.02 0.03 -0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 16 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 17 1 -0.16 0.02 -0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 18 1 0.02 0.03 0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 19 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 20 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0498 1084.0437 1114.5836 Red. masses -- 1.2494 2.4701 1.7505 Frc consts -- 0.8318 1.7102 1.2813 IR Inten -- 6.4621 35.3770 0.7818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 -0.10 -0.05 2 6 0.04 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.01 0.07 3 6 0.04 0.00 -0.01 0.03 0.00 -0.02 0.04 0.01 0.07 4 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.10 -0.05 5 1 0.05 0.02 -0.03 0.01 0.01 0.01 0.03 -0.44 0.14 6 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 0.03 0.44 0.15 7 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 8 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 0.02 -0.01 9 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 10 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 -0.02 -0.01 11 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 0.26 0.03 0.24 12 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 0.26 -0.03 0.24 13 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 -0.04 0.11 -0.03 14 1 -0.03 0.07 -0.03 0.10 0.04 0.03 -0.11 0.16 -0.05 15 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 -0.10 0.27 -0.06 16 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 -0.04 -0.11 -0.03 17 1 -0.03 -0.07 -0.03 -0.10 0.04 -0.03 -0.11 -0.16 -0.05 18 1 0.03 0.08 0.01 0.07 -0.02 0.08 -0.10 -0.26 -0.06 19 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 21 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 0.02 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 -- 1187.0711 1192.4107 1236.3639 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0510 2.0908 19.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 2 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 3 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 4 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 5 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 6 1 0.07 0.36 0.21 -0.08 -0.40 -0.23 -0.02 -0.18 -0.10 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 8 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 10 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 11 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 12 1 0.28 -0.05 0.46 0.25 -0.02 0.32 -0.02 0.03 0.12 13 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 14 1 0.03 -0.06 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 15 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 16 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 17 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 18 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 20 6 0.00 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 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9131 1291.2276 1318.7923 Red. masses -- 7.5853 1.0896 1.9934 Frc consts -- 7.1732 1.0703 2.0427 IR Inten -- 254.3679 1.4083 3.5676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 2 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 3 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 4 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 5 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 6 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 7 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 8 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 9 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 10 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 11 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 12 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.04 0.01 -0.03 13 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.13 -0.04 14 1 -0.03 0.02 -0.03 0.11 -0.42 0.12 0.24 -0.42 0.19 15 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.28 0.13 16 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 17 1 -0.03 -0.02 -0.03 -0.11 -0.43 -0.13 0.24 0.42 0.19 18 1 0.11 0.18 0.09 0.18 0.48 0.13 0.16 0.29 0.13 19 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 20 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4136 1371.6017 1407.2541 Red. masses -- 1.8405 1.3197 1.5850 Frc consts -- 1.9484 1.4628 1.8494 IR Inten -- 0.5788 0.4877 2.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.06 0.01 2 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 3 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.06 -0.01 5 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 6 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.07 0.39 0.25 7 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 8 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 9 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 10 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 11 1 -0.01 0.00 0.00 0.18 -0.01 0.27 0.18 0.05 0.32 12 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 -0.18 0.05 -0.32 13 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 14 1 0.03 -0.08 0.03 0.19 -0.35 0.15 -0.12 0.24 -0.06 15 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 -0.08 0.19 -0.09 16 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 17 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 0.12 0.24 0.06 18 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 0.08 0.19 0.09 19 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 -0.02 -0.02 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 8 -0.01 0.03 -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 -- 1436.7288 1482.4363 1516.1094 Red. masses -- 3.0459 1.9540 1.1118 Frc consts -- 3.7044 2.5300 1.5057 IR Inten -- 26.2706 3.3219 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 2 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 3 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 4 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 5 1 -0.01 -0.09 0.06 -0.08 0.21 -0.23 0.01 -0.07 0.02 6 1 -0.01 0.09 0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 7 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 8 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 9 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 10 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 11 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 12 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 13 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 14 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 15 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 16 6 0.00 0.07 0.00 -0.01 0.04 -0.01 -0.03 0.04 -0.03 17 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 18 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 19 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5132 1558.3495 1589.4804 Red. masses -- 1.3469 2.6270 3.3589 Frc consts -- 1.8711 3.7588 4.9999 IR Inten -- 7.8783 3.2486 9.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 2 6 0.00 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 3 6 0.01 0.02 0.02 0.03 0.08 0.05 0.09 0.08 0.19 4 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 5 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 6 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 7 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 8 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 9 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 10 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 11 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 12 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 13 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 14 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 15 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 16 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 17 1 0.42 -0.23 -0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 18 1 0.05 -0.25 0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8692 1913.3726 3034.4448 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8350 27.0305 5.8054 IR Inten -- 570.0459 271.4678 16.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 8 1 -0.05 0.11 -0.04 0.06 -0.12 0.03 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 10 1 0.05 0.11 0.04 0.06 0.12 0.03 0.00 0.00 0.00 11 1 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 14 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 0.18 15 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 -0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 17 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 -0.18 18 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 0.25 19 6 0.26 0.50 0.15 0.23 0.53 0.13 0.00 0.00 0.00 20 6 -0.26 0.50 -0.15 0.23 -0.53 0.13 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 23 8 -0.14 -0.34 -0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6034 3076.2714 3095.5001 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1968 IR Inten -- 35.8513 9.0387 30.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 13 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 14 1 -0.03 0.09 0.25 -0.05 0.24 0.64 -0.05 0.23 0.61 15 1 0.57 0.20 -0.25 -0.16 -0.06 0.05 -0.23 -0.09 0.08 16 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 17 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 -0.05 -0.23 0.61 18 1 0.57 -0.20 -0.25 0.16 -0.06 -0.05 -0.23 0.09 0.08 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4184 3189.8607 3200.6209 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6067 1.0663 10.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 2 6 -0.01 -0.04 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 5 1 -0.21 -0.23 -0.34 0.13 0.14 0.20 0.25 0.26 0.40 6 1 0.21 -0.23 0.34 0.13 -0.14 0.20 -0.25 0.26 -0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 11 1 -0.08 0.53 0.03 -0.10 0.64 0.04 -0.07 0.45 0.03 12 1 0.08 0.53 -0.03 -0.10 -0.64 0.04 0.07 0.45 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0363 3250.6645 3265.0354 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7824 6.9024 IR Inten -- 5.6762 0.8532 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.26 0.42 0.51 0.25 0.42 0.50 9 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.25 0.42 -0.50 0.25 -0.42 0.50 11 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 12 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 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 -- 1474.390392128.587082790.35329 X 0.99985 -0.00003 0.01722 Y 0.00003 1.00000 0.00001 Z -0.01722 -0.00001 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22406 0.84786 0.64678 1 imaginary frequencies ignored. Zero-point vibrational energy 475887.7 (Joules/Mol) 113.73988 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.82 170.31 181.56 236.78 252.52 (Kelvin) 300.11 348.65 525.44 588.53 596.91 773.40 794.57 853.46 864.13 899.54 1032.73 1051.41 1074.70 1093.14 1171.59 1206.61 1218.99 1242.60 1286.04 1298.46 1317.17 1351.06 1415.04 1422.94 1473.96 1480.62 1515.12 1529.49 1559.70 1603.64 1707.93 1715.61 1778.85 1822.80 1857.79 1897.45 1928.55 1973.43 2024.72 2067.13 2132.89 2181.34 2209.26 2242.11 2286.90 2667.30 2752.91 4365.88 4389.13 4426.06 4453.73 4583.10 4589.49 4604.97 4621.40 4676.98 4697.65 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145069 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.847 27.953 Vibration 1 0.597 1.974 4.469 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.003 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187485D-66 -66.727034 -153.644674 Total V=0 0.441345D+17 16.644779 38.326019 Vib (Bot) 0.189506D-80 -80.722378 -185.870144 Vib (Bot) 1 0.346204D+01 0.539332 1.241858 Vib (Bot) 2 0.172704D+01 0.237302 0.546407 Vib (Bot) 3 0.161706D+01 0.208727 0.480612 Vib (Bot) 4 0.122668D+01 0.088731 0.204311 Vib (Bot) 5 0.114613D+01 0.059235 0.136394 Vib (Bot) 6 0.952723D+00 -0.021033 -0.048431 Vib (Bot) 7 0.808297D+00 -0.092429 -0.212826 Vib (Bot) 8 0.500143D+00 -0.300906 -0.692861 Vib (Bot) 9 0.432833D+00 -0.363680 -0.837404 Vib (Bot) 10 0.424891D+00 -0.371723 -0.855924 Vib (Bot) 11 0.295424D+00 -0.529554 -1.219343 Vib (Bot) 12 0.283549D+00 -0.547371 -1.260369 Vib (Bot) 13 0.253488D+00 -0.596042 -1.372437 Vib (Bot) 14 0.248465D+00 -0.604735 -1.392453 Vib (V=0) 0.446103D+03 2.649435 6.100549 Vib (V=0) 1 0.399796D+01 0.601838 1.385784 Vib (V=0) 2 0.229796D+01 0.361342 0.832021 Vib (V=0) 3 0.219260D+01 0.340959 0.785088 Vib (V=0) 4 0.182467D+01 0.261184 0.601398 Vib (V=0) 5 0.175045D+01 0.243149 0.559872 Vib (V=0) 6 0.157596D+01 0.197544 0.454862 Vib (V=0) 7 0.145044D+01 0.161501 0.371870 Vib (V=0) 8 0.120721D+01 0.081782 0.188310 Vib (V=0) 9 0.116132D+01 0.064952 0.149557 Vib (V=0) 10 0.115615D+01 0.063014 0.145095 Vib (V=0) 11 0.108075D+01 0.033727 0.077659 Vib (V=0) 12 0.107480D+01 0.031330 0.072139 Vib (V=0) 13 0.106059D+01 0.025546 0.058821 Vib (V=0) 14 0.105833D+01 0.024622 0.056694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105932D+07 6.025028 13.873140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022477 0.000000852 0.000023529 2 6 0.000003987 -0.000007943 0.000003775 3 6 -0.000000931 -0.000000707 -0.000003640 4 6 -0.000002473 0.000004998 0.000012550 5 1 0.000000805 0.000002467 0.000007537 6 1 -0.000003826 -0.000001295 0.000009529 7 6 0.000007819 -0.000005449 -0.000014660 8 1 -0.000010810 0.000002947 0.000000121 9 6 0.000004881 0.000000654 -0.000013479 10 1 0.000005221 0.000000394 -0.000011829 11 1 0.000001459 -0.000000601 0.000001857 12 1 0.000002127 -0.000000526 0.000002991 13 6 0.000002631 -0.000003404 0.000001457 14 1 0.000006956 -0.000000912 -0.000000849 15 1 0.000009185 -0.000000753 0.000001955 16 6 0.000004580 0.000007132 0.000000173 17 1 0.000008542 0.000000597 -0.000006709 18 1 0.000011111 -0.000000985 0.000003711 19 6 0.000003985 -0.000005963 0.000000099 20 6 -0.000011439 0.000002856 0.000000207 21 8 -0.000008347 0.000008059 -0.000006668 22 8 0.000000560 0.000001482 -0.000006879 23 8 -0.000013547 -0.000003897 -0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023529 RMS 0.000007101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020685 RMS 0.000004025 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 --- -0.02304 0.00131 0.00286 0.00707 0.01014 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01973 0.02252 0.02581 0.02582 0.02999 Eigenvalues --- 0.03481 0.03732 0.04026 0.04149 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05940 Eigenvalues --- 0.06231 0.07092 0.07371 0.08082 0.08386 Eigenvalues --- 0.09313 0.10487 0.11709 0.11813 0.11992 Eigenvalues --- 0.13725 0.14322 0.17676 0.18668 0.23149 Eigenvalues --- 0.24206 0.25364 0.25673 0.27038 0.28195 Eigenvalues --- 0.29146 0.32558 0.32890 0.33618 0.33806 Eigenvalues --- 0.34003 0.34180 0.35916 0.35951 0.36083 Eigenvalues --- 0.36192 0.37322 0.37402 0.40924 0.42192 Eigenvalues --- 0.44089 0.90872 0.91786 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D33 1 0.55719 0.55696 -0.14712 0.14697 0.14084 D3 D46 D20 D34 D6 1 -0.14081 -0.13383 0.13379 0.12837 -0.12836 Angle between quadratic step and forces= 73.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054505 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00001 0.00000 0.00006 0.00006 2.62908 R2 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R3 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R4 4.28679 0.00002 0.00000 -0.00021 -0.00021 4.28658 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 4.28649 0.00002 0.00000 0.00001 0.00001 4.28650 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00001 0.00001 2.86308 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04405 R13 2.63421 0.00001 0.00000 0.00003 0.00003 2.63424 R14 2.79588 0.00000 0.00000 -0.00003 -0.00003 2.79585 R15 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R16 2.79581 0.00000 0.00000 0.00004 0.00004 2.79585 R17 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R18 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R19 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94463 R20 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R21 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R22 2.64569 0.00001 0.00000 0.00001 0.00001 2.64571 R23 2.27094 0.00001 0.00000 0.00000 0.00000 2.27094 R24 2.64568 0.00000 0.00000 0.00002 0.00002 2.64570 R25 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A2 2.09606 0.00000 0.00000 -0.00003 -0.00003 2.09603 A3 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A4 1.72749 0.00001 0.00000 0.00012 0.00012 1.72761 A5 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A6 2.08746 -0.00001 0.00000 -0.00001 -0.00001 2.08745 A7 1.72159 0.00000 0.00000 0.00002 0.00002 1.72162 A8 1.64606 0.00000 0.00000 -0.00004 -0.00004 1.64602 A9 2.03550 0.00000 0.00000 -0.00003 -0.00003 2.03547 A10 1.72743 0.00001 0.00000 0.00019 0.00019 1.72762 A11 2.07633 0.00000 0.00000 0.00003 0.00003 2.07636 A12 2.08759 0.00000 0.00000 -0.00015 -0.00015 2.08744 A13 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A14 1.64601 0.00000 0.00000 0.00004 0.00004 1.64604 A15 2.03544 0.00000 0.00000 0.00003 0.00003 2.03547 A16 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09599 0.00000 0.00000 0.00005 0.00005 2.09604 A19 1.56664 -0.00001 0.00000 -0.00011 -0.00011 1.56653 A20 1.86992 0.00000 0.00000 0.00006 0.00006 1.86999 A21 1.70819 0.00001 0.00000 0.00002 0.00002 1.70821 A22 2.21085 0.00000 0.00000 0.00001 0.00001 2.21086 A23 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A24 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A25 1.87004 -0.00001 0.00000 -0.00006 -0.00006 1.86997 A26 1.56659 0.00000 0.00000 -0.00006 -0.00006 1.56653 A27 1.70776 0.00001 0.00000 0.00044 0.00044 1.70820 A28 2.21090 0.00000 0.00000 -0.00004 -0.00004 2.21086 A29 1.87620 0.00000 0.00000 -0.00002 -0.00002 1.87618 A30 2.09480 0.00000 0.00000 -0.00007 -0.00007 2.09473 A31 1.92917 0.00000 0.00000 0.00005 0.00005 1.92922 A32 1.86746 0.00000 0.00000 -0.00005 -0.00005 1.86741 A33 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A34 1.84463 0.00000 0.00000 0.00002 0.00002 1.84465 A35 1.94084 0.00000 0.00000 -0.00002 -0.00002 1.94082 A36 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A37 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A38 1.92926 0.00000 0.00000 -0.00004 -0.00004 1.92921 A39 1.86736 0.00000 0.00000 0.00005 0.00005 1.86741 A40 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A41 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A42 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A43 1.87513 0.00000 0.00000 0.00001 0.00001 1.87515 A44 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A45 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A46 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A47 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A48 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A49 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -1.13148 0.00001 0.00000 0.00016 0.00016 -1.13132 D2 -2.96664 0.00000 0.00000 0.00006 0.00006 -2.96657 D3 0.61757 0.00001 0.00000 0.00018 0.00018 0.61776 D4 1.75672 0.00000 0.00000 -0.00007 -0.00007 1.75665 D5 -0.07844 0.00000 0.00000 -0.00017 -0.00017 -0.07861 D6 -2.77741 0.00000 0.00000 -0.00005 -0.00005 -2.77746 D7 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00000 D8 2.88900 0.00000 0.00000 -0.00022 -0.00022 2.88878 D9 -2.88868 0.00000 0.00000 -0.00010 -0.00010 -2.88878 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.98255 0.00000 0.00000 0.00054 0.00054 0.98308 D12 -3.05629 0.00000 0.00000 0.00045 0.00045 -3.05584 D13 -0.95669 -0.00001 0.00000 0.00041 0.00041 -0.95628 D14 3.10013 0.00000 0.00000 0.00057 0.00057 3.10070 D15 -0.93871 0.00000 0.00000 0.00049 0.00049 -0.93822 D16 1.16090 0.00000 0.00000 0.00044 0.00044 1.16134 D17 -1.12744 0.00000 0.00000 0.00053 0.00053 -1.12691 D18 1.11691 0.00000 0.00000 0.00045 0.00045 1.11736 D19 -3.06667 0.00000 0.00000 0.00040 0.00040 -3.06627 D20 -0.58524 0.00000 0.00000 0.00049 0.00049 -0.58475 D21 -2.77000 0.00000 0.00000 0.00052 0.00052 -2.76948 D22 1.51281 0.00000 0.00000 0.00053 0.00053 1.51334 D23 1.21027 0.00000 0.00000 0.00060 0.00060 1.21088 D24 -0.97449 0.00000 0.00000 0.00063 0.00063 -0.97385 D25 -2.97485 0.00000 0.00000 0.00064 0.00064 -2.97421 D26 2.98889 0.00000 0.00000 0.00060 0.00060 2.98949 D27 0.80413 0.00000 0.00000 0.00063 0.00063 0.80476 D28 -1.19624 0.00000 0.00000 0.00064 0.00064 -1.19560 D29 1.13138 0.00000 0.00000 -0.00004 -0.00004 1.13134 D30 -1.75648 0.00000 0.00000 -0.00015 -0.00015 -1.75663 D31 2.96652 0.00000 0.00000 0.00008 0.00008 2.96660 D32 0.07867 0.00000 0.00000 -0.00003 -0.00003 0.07863 D33 -0.61761 0.00000 0.00000 -0.00016 -0.00016 -0.61777 D34 2.77772 0.00000 0.00000 -0.00027 -0.00027 2.77745 D35 3.05514 0.00000 0.00000 0.00068 0.00068 3.05582 D36 -0.98377 0.00000 0.00000 0.00066 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0000806,0.00000667,-0.00000056,-0.00000148,0.00000688,0.00001355,0.000 00390,0.00000478|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 9 minutes 43.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:22:31 2014.