Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10072. 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 01-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_ TS_ProductSP_Attempt1.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Exo_TS_ProductSP_Attempt1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.14632 0.00007 0.13315 C 1.41128 -1.14298 -0.19686 C 1.41122 1.14305 -0.1969 O 1.94983 -2.20865 0.05296 O 1.9496 2.20878 0.05305 C -1.30576 1.36715 0.0867 H -1.33325 2.48485 0.07232 C 0.27059 0.69691 -0.94573 H 0.23918 1.10374 -1.98979 C 0.27065 -0.69692 -0.94569 H 0.23932 -1.10382 -1.98974 C -1.30573 -1.36721 0.08667 H -1.33326 -2.48491 0.07227 C -1.02786 0.76263 1.40577 H -0.0921 1.15358 1.88262 H -1.89607 1.15144 1.99533 C -1.02774 -0.76277 1.40572 H -1.89578 -1.1518 1.9954 H -0.09186 -1.15361 1.88248 C -2.34294 -0.67205 -0.6603 C -2.34293 0.67202 -0.66036 H -3.13348 1.31614 -1.05417 H -3.13349 -1.31616 -1.05413 Add virtual bond connecting atoms C6 and C8 Dist= 3.78D+00. Add virtual bond connecting atoms C12 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3985 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2199 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.4355 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.2199 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.4356 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1181 calculate D2E/DX2 analytically ! ! R8 R(6,8) 2.0 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.4774 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.455 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.121 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3938 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.121 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.0 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4773 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.455 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1207 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1192 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5254 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1207 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3441 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0931 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6366 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 115.6996 calculate D2E/DX2 analytically ! ! A3 A(1,2,10) 106.6635 calculate D2E/DX2 analytically ! ! A4 A(4,2,10) 136.8078 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 115.7016 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 106.6641 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 136.8074 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 110.3483 calculate D2E/DX2 analytically ! ! A9 A(7,6,14) 115.1597 calculate D2E/DX2 analytically ! ! A10 A(7,6,21) 116.9644 calculate D2E/DX2 analytically ! ! A11 A(8,6,14) 100.1088 calculate D2E/DX2 analytically ! ! A12 A(8,6,21) 97.8557 calculate D2E/DX2 analytically ! ! A13 A(14,6,21) 113.3924 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 104.6448 calculate D2E/DX2 analytically ! ! A15 A(3,8,9) 113.2855 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 108.1033 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 109.6999 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 109.5812 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 111.2817 calculate D2E/DX2 analytically ! ! A20 A(2,10,8) 108.1058 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 113.2819 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 104.6474 calculate D2E/DX2 analytically ! ! A23 A(8,10,11) 111.2822 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 109.5802 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 109.699 calculate D2E/DX2 analytically ! ! A26 A(10,12,13) 110.3516 calculate D2E/DX2 analytically ! ! A27 A(10,12,17) 100.1043 calculate D2E/DX2 analytically ! ! A28 A(10,12,20) 97.8597 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 115.1577 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 116.9635 calculate D2E/DX2 analytically ! ! A31 A(17,12,20) 113.3934 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 113.2187 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 100.5017 calculate D2E/DX2 analytically ! ! A34 A(6,14,17) 114.1532 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.6026 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.4138 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.3336 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 114.1513 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 100.502 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 113.2217 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.3356 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.4144 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.5985 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 118.541 calculate D2E/DX2 analytically ! ! A45 A(12,20,23) 114.77 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 126.102 calculate D2E/DX2 analytically ! ! A47 A(6,21,20) 118.5377 calculate D2E/DX2 analytically ! ! A48 A(6,21,22) 114.77 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 126.1036 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -179.6187 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 9.0346 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,5) 179.6081 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,8) -9.0344 calculate D2E/DX2 analytically ! ! D5 D(1,2,10,8) -5.4624 calculate D2E/DX2 analytically ! ! D6 D(1,2,10,11) 118.3456 calculate D2E/DX2 analytically ! ! D7 D(1,2,10,12) -122.1986 calculate D2E/DX2 analytically ! ! D8 D(4,2,10,8) -174.038 calculate D2E/DX2 analytically ! ! D9 D(4,2,10,11) -50.2299 calculate D2E/DX2 analytically ! ! D10 D(4,2,10,12) 69.2258 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,6) 122.1969 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,9) -118.346 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,10) 5.462 calculate D2E/DX2 analytically ! ! D14 D(5,3,8,6) -69.2129 calculate D2E/DX2 analytically ! ! D15 D(5,3,8,9) 50.2442 calculate D2E/DX2 analytically ! ! D16 D(5,3,8,10) 174.0522 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,3) 65.7672 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,9) -56.073 calculate D2E/DX2 analytically ! ! D19 D(7,6,8,10) -178.5217 calculate D2E/DX2 analytically ! ! D20 D(14,6,8,3) -56.0162 calculate D2E/DX2 analytically ! ! D21 D(14,6,8,9) -177.8564 calculate D2E/DX2 analytically ! ! D22 D(14,6,8,10) 59.6949 calculate D2E/DX2 analytically ! ! D23 D(21,6,8,3) -171.5921 calculate D2E/DX2 analytically ! ! D24 D(21,6,8,9) 66.5677 calculate D2E/DX2 analytically ! ! D25 D(21,6,8,10) -55.881 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -53.8809 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 60.5876 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,17) 178.6505 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 64.4117 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 178.8802 calculate D2E/DX2 analytically ! ! D31 D(8,6,14,17) -63.0569 calculate D2E/DX2 analytically ! ! D32 D(21,6,14,15) 167.614 calculate D2E/DX2 analytically ! ! D33 D(21,6,14,16) -77.9175 calculate D2E/DX2 analytically ! ! D34 D(21,6,14,17) 40.1454 calculate D2E/DX2 analytically ! ! D35 D(7,6,21,20) -179.7448 calculate D2E/DX2 analytically ! ! D36 D(7,6,21,22) -8.002 calculate D2E/DX2 analytically ! ! D37 D(8,6,21,20) 62.6078 calculate D2E/DX2 analytically ! ! D38 D(8,6,21,22) -125.6494 calculate D2E/DX2 analytically ! ! D39 D(14,6,21,20) -42.0315 calculate D2E/DX2 analytically ! ! D40 D(14,6,21,22) 129.7113 calculate D2E/DX2 analytically ! ! D41 D(3,8,10,2) 0.0003 calculate D2E/DX2 analytically ! ! D42 D(3,8,10,11) -125.0042 calculate D2E/DX2 analytically ! ! D43 D(3,8,10,12) 113.4954 calculate D2E/DX2 analytically ! ! D44 D(6,8,10,2) -113.491 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,11) 121.5045 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,12) 0.0041 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,2) 125.0073 calculate D2E/DX2 analytically ! ! D48 D(9,8,10,11) 0.0027 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,12) -121.4976 calculate D2E/DX2 analytically ! ! D50 D(2,10,12,13) -65.7708 calculate D2E/DX2 analytically ! ! D51 D(2,10,12,17) 56.0093 calculate D2E/DX2 analytically ! ! D52 D(2,10,12,20) 171.5862 calculate D2E/DX2 analytically ! ! D53 D(8,10,12,13) 178.5144 calculate D2E/DX2 analytically ! ! D54 D(8,10,12,17) -59.7055 calculate D2E/DX2 analytically ! ! D55 D(8,10,12,20) 55.8713 calculate D2E/DX2 analytically ! ! D56 D(11,10,12,13) 56.0662 calculate D2E/DX2 analytically ! ! D57 D(11,10,12,17) 177.8463 calculate D2E/DX2 analytically ! ! D58 D(11,10,12,20) -66.5768 calculate D2E/DX2 analytically ! ! D59 D(10,12,17,14) 63.0701 calculate D2E/DX2 analytically ! ! D60 D(10,12,17,18) -178.8655 calculate D2E/DX2 analytically ! ! D61 D(10,12,17,19) -64.4004 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) -178.6371 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) -60.5727 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) 53.8924 calculate D2E/DX2 analytically ! ! D65 D(20,12,17,14) -40.1348 calculate D2E/DX2 analytically ! ! D66 D(20,12,17,18) 77.9296 calculate D2E/DX2 analytically ! ! D67 D(20,12,17,19) -167.6053 calculate D2E/DX2 analytically ! ! D68 D(10,12,20,21) -62.5973 calculate D2E/DX2 analytically ! ! D69 D(10,12,20,23) 125.6491 calculate D2E/DX2 analytically ! ! D70 D(13,12,20,21) 179.7492 calculate D2E/DX2 analytically ! ! D71 D(13,12,20,23) 7.9956 calculate D2E/DX2 analytically ! ! D72 D(17,12,20,21) 42.0392 calculate D2E/DX2 analytically ! ! D73 D(17,12,20,23) -129.7145 calculate D2E/DX2 analytically ! ! D74 D(6,14,17,12) -0.0084 calculate D2E/DX2 analytically ! ! D75 D(6,14,17,18) -112.2935 calculate D2E/DX2 analytically ! ! D76 D(6,14,17,19) 128.8912 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -128.905 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) 118.8099 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -0.0054 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 112.2762 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -0.0089 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -118.8242 calculate D2E/DX2 analytically ! ! D83 D(12,20,21,6) -0.0073 calculate D2E/DX2 analytically ! ! D84 D(12,20,21,22) -170.7191 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,6) 170.717 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) 0.0052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.146322 0.000067 0.133146 2 6 0 1.411277 -1.142975 -0.196858 3 6 0 1.411222 1.143047 -0.196898 4 8 0 1.949834 -2.208646 0.052962 5 8 0 1.949604 2.208777 0.053053 6 6 0 -1.305757 1.367149 0.086704 7 1 0 -1.333245 2.484847 0.072317 8 6 0 0.270587 0.696905 -0.945726 9 1 0 0.239181 1.103735 -1.989788 10 6 0 0.270646 -0.696917 -0.945690 11 1 0 0.239324 -1.103815 -1.989736 12 6 0 -1.305726 -1.367209 0.086667 13 1 0 -1.333262 -2.484913 0.072270 14 6 0 -1.027861 0.762631 1.405765 15 1 0 -0.092102 1.153579 1.882624 16 1 0 -1.896073 1.151441 1.995333 17 6 0 -1.027735 -0.762773 1.405722 18 1 0 -1.895780 -1.151795 1.995395 19 1 0 -0.091856 -1.153610 1.882476 20 6 0 -2.342943 -0.672048 -0.660304 21 6 0 -2.342928 0.672019 -0.660362 22 1 0 -3.133475 1.316135 -1.054167 23 1 0 -3.133487 -1.316156 -1.054134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398477 0.000000 3 C 1.398465 2.286022 0.000000 4 O 2.218885 1.219880 3.403877 0.000000 5 O 2.218899 3.403894 1.219882 4.417423 0.000000 6 C 3.713209 3.709906 2.740917 4.835940 3.362565 7 H 4.276122 4.556967 3.066758 5.727814 3.294493 8 C 2.273308 2.290663 1.435561 3.501354 2.470307 9 H 3.059758 3.104209 2.142354 4.251004 2.884418 10 C 2.273288 1.435534 2.290649 2.470284 3.501350 11 H 3.059711 2.142293 3.104192 2.884287 4.251037 12 C 3.713251 2.740943 3.709932 3.362710 4.835905 13 H 4.276252 3.066875 4.557053 3.294755 5.727853 14 C 3.503784 3.485560 2.943191 4.418736 3.575817 15 H 3.066236 3.443625 2.566029 4.338401 2.937573 16 H 4.597212 4.583515 3.967890 5.463881 4.436174 17 C 3.503714 2.943059 3.485549 3.575811 4.418639 18 H 4.597102 3.967704 4.583526 4.436071 5.463800 19 H 3.066034 2.565765 3.443497 2.937468 4.338202 20 C 4.608123 3.811918 4.195601 4.614956 5.218620 21 C 4.608095 4.195604 3.811864 5.218704 4.614804 22 H 5.569381 5.238031 4.628082 6.284095 5.278299 23 H 5.569422 4.628152 5.238026 5.278480 6.284014 6 7 8 9 10 6 C 0.000000 7 H 1.118129 0.000000 8 C 2.000000 2.608721 0.000000 9 H 2.601546 2.938073 1.120965 0.000000 10 C 2.794862 3.705729 1.393823 2.081701 0.000000 11 H 3.578344 4.427588 2.081713 2.207551 1.120972 12 C 2.734357 3.852180 2.794846 3.578263 2.000000 13 H 3.852187 4.969759 3.705754 4.427534 2.608772 14 C 1.477359 2.199402 2.686968 3.640265 3.057081 15 H 2.178049 2.567084 2.887847 3.886877 3.399307 16 H 2.009444 2.406810 3.681148 4.521369 4.093986 17 C 2.520649 3.523966 3.057059 4.076570 2.686870 18 H 3.215012 4.152088 4.094024 5.052441 3.681073 19 H 3.324542 4.249246 3.399191 4.494399 2.887646 20 C 2.406678 3.394438 2.964125 3.404159 2.629241 21 C 1.455004 2.200596 2.629166 2.936161 2.964147 22 H 2.155167 2.423981 3.461624 3.506467 3.956284 23 H 3.441255 4.354008 3.956247 4.255140 3.461696 11 12 13 14 15 11 H 0.000000 12 C 2.601539 0.000000 13 H 2.938082 1.118136 0.000000 14 C 4.076617 2.520604 3.523921 0.000000 15 H 4.494535 3.324562 4.249292 1.120660 0.000000 16 H 5.052413 3.214827 4.151866 1.119176 1.807490 17 C 3.640177 1.477337 2.199365 1.525404 2.185234 18 H 4.521310 2.009430 2.406665 2.183111 2.929287 19 H 3.886668 2.178080 2.567158 2.185255 2.307189 20 C 2.936310 1.455003 2.200591 2.838377 3.855604 21 C 3.404240 2.406718 3.394465 2.450815 3.429999 22 H 4.255258 3.441294 4.354032 3.285003 4.230971 23 H 3.506607 2.155167 2.423962 3.847872 4.896342 16 17 18 19 20 16 H 0.000000 17 C 2.183087 0.000000 18 H 2.303236 1.119176 0.000000 19 H 2.929368 1.120677 1.807456 0.000000 20 C 3.252263 2.450809 2.735480 3.430018 0.000000 21 C 2.735368 2.838497 3.252581 3.855680 1.344067 22 H 3.295108 3.847993 4.113684 4.896423 2.175532 23 H 4.113329 3.285014 3.295233 4.231030 1.093132 21 22 23 21 C 0.000000 22 H 1.093130 0.000000 23 H 2.175518 2.632291 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 8 0 2.141934 0.000063 0.191164 2 6 0 1.416084 -1.142977 -0.158606 3 6 0 1.416034 1.143045 -0.158646 4 8 0 1.947684 -2.208649 0.105693 5 8 0 1.947459 2.208774 0.105779 6 6 0 -1.307622 1.367151 0.051347 7 1 0 -1.334709 2.484849 0.036222 8 6 0 0.296075 0.696905 -0.938060 9 1 0 0.292927 1.103735 -1.982589 10 6 0 0.296130 -0.696918 -0.938022 11 1 0 0.293064 -1.103815 -1.982534 12 6 0 -1.307595 -1.367206 0.051310 13 1 0 -1.334733 -2.484910 0.036173 14 6 0 -1.065515 0.762632 1.377443 15 1 0 -0.142999 1.153579 1.879443 16 1 0 -1.949359 1.151444 1.943307 17 6 0 -1.065390 -0.762772 1.377403 18 1 0 -1.949071 -1.151792 1.943376 19 1 0 -0.142753 -1.153610 1.879302 20 6 0 -2.324223 -0.672044 -0.723448 21 6 0 -2.324204 0.672023 -0.723506 22 1 0 -3.103806 1.316141 -1.138554 23 1 0 -3.103824 -1.316150 -1.138522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680533 0.8728687 0.6602808 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5151357606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.288864246643E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=2.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.40D-04 Max=5.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=8.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.53D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.15D-08 Max=2.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58098 -1.46833 -1.44397 -1.36974 -1.24289 Alpha occ. eigenvalues -- -1.19035 -1.18481 -0.98684 -0.87980 -0.87773 Alpha occ. eigenvalues -- -0.82804 -0.80770 -0.68364 -0.66493 -0.65675 Alpha occ. eigenvalues -- -0.65224 -0.62613 -0.59603 -0.57876 -0.56747 Alpha occ. eigenvalues -- -0.55549 -0.54238 -0.52862 -0.52725 -0.52425 Alpha occ. eigenvalues -- -0.48105 -0.47767 -0.45362 -0.45118 -0.44781 Alpha occ. eigenvalues -- -0.43047 -0.42036 -0.37685 -0.36606 Alpha virt. eigenvalues -- -0.01762 -0.00298 0.02366 0.05536 0.06546 Alpha virt. eigenvalues -- 0.07889 0.10858 0.11159 0.11340 0.11459 Alpha virt. eigenvalues -- 0.11544 0.12617 0.12666 0.13559 0.14035 Alpha virt. eigenvalues -- 0.14471 0.14510 0.15073 0.15281 0.15302 Alpha virt. eigenvalues -- 0.15657 0.15952 0.16817 0.17674 0.18949 Alpha virt. eigenvalues -- 0.20100 0.23103 0.23519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.282671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.672969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.672974 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.265096 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.025508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861733 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.216773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848863 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.216780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848864 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.025499 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861738 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.162221 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.885389 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.908441 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.162227 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908444 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.885390 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.152634 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.152624 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859026 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859032 Mulliken charges: 1 1 O -0.282671 2 C 0.327031 3 C 0.327026 4 O -0.265096 5 O -0.265103 6 C -0.025508 7 H 0.138267 8 C -0.216773 9 H 0.151137 10 C -0.216780 11 H 0.151136 12 C -0.025499 13 H 0.138262 14 C -0.162221 15 H 0.114611 16 H 0.091559 17 C -0.162227 18 H 0.091556 19 H 0.114610 20 C -0.152634 21 C -0.152624 22 H 0.140974 23 H 0.140968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.282671 2 C 0.327031 3 C 0.327026 4 O -0.265096 5 O -0.265103 6 C 0.112759 8 C -0.065636 10 C -0.065645 12 C 0.112763 14 C 0.043949 17 C 0.043939 20 C -0.011666 21 C -0.011650 APT charges: 1 1 O -0.282671 2 C 0.327031 3 C 0.327026 4 O -0.265096 5 O -0.265103 6 C -0.025508 7 H 0.138267 8 C -0.216773 9 H 0.151137 10 C -0.216780 11 H 0.151136 12 C -0.025499 13 H 0.138262 14 C -0.162221 15 H 0.114611 16 H 0.091559 17 C -0.162227 18 H 0.091556 19 H 0.114610 20 C -0.152634 21 C -0.152624 22 H 0.140974 23 H 0.140968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.282671 2 C 0.327031 3 C 0.327026 4 O -0.265096 5 O -0.265103 6 C 0.112759 8 C -0.065636 10 C -0.065645 12 C 0.112763 14 C 0.043949 17 C 0.043939 20 C -0.011666 21 C -0.011650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1710 Y= -0.0003 Z= -1.1386 Tot= 6.2752 N-N= 4.715151357606D+02 E-N=-8.449016320693D+02 KE=-4.724598618468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.472 -0.001 102.306 -0.642 0.000 45.932 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 8 0.032272329 0.000000341 0.033734851 2 6 0.042173365 -0.019185699 0.008196849 3 6 0.042140857 0.019193580 0.008198817 4 8 -0.000652224 -0.005448116 0.006986074 5 8 -0.000649443 0.005442125 0.006977802 6 6 0.044814773 -0.015349624 -0.048669427 7 1 0.007714108 -0.010046711 -0.005251775 8 6 -0.086216067 0.104437064 -0.012470507 9 1 -0.010555116 0.011564626 0.009585352 10 6 -0.086241073 -0.104443776 -0.012488742 11 1 -0.010556688 -0.011561398 0.009585594 12 6 0.044807912 0.015343925 -0.048670773 13 1 0.007716146 0.010049180 -0.005256581 14 6 -0.002943969 -0.004317935 0.015277093 15 1 0.001101632 0.000066451 -0.002939544 16 1 -0.002182038 -0.002946123 0.014705118 17 6 -0.002939355 0.004322058 0.015295807 18 1 -0.002184084 0.002948809 0.014706473 19 1 0.001095485 -0.000062261 -0.002947466 20 6 -0.006441000 -0.014745550 0.008892134 21 6 -0.006445275 0.014740082 0.008918728 22 1 -0.002914857 -0.002512214 -0.011184973 23 1 -0.002915418 0.002511167 -0.011180904 ------------------------------------------------------------------- Cartesian Forces: Max 0.104443776 RMS 0.028486583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085781356 RMS 0.013626531 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 --- -0.03388 -0.00616 0.00211 0.00428 0.00912 Eigenvalues --- 0.01167 0.01334 0.01412 0.01865 0.02160 Eigenvalues --- 0.02316 0.02425 0.03022 0.03094 0.03380 Eigenvalues --- 0.03392 0.03676 0.03937 0.03983 0.04036 Eigenvalues --- 0.04282 0.04323 0.04724 0.04844 0.06790 Eigenvalues --- 0.06866 0.07489 0.07798 0.08123 0.08229 Eigenvalues --- 0.09083 0.10363 0.10930 0.10985 0.12578 Eigenvalues --- 0.13956 0.15466 0.17280 0.18513 0.29161 Eigenvalues --- 0.30984 0.32003 0.32302 0.32381 0.32858 Eigenvalues --- 0.32865 0.33038 0.34153 0.36338 0.36507 Eigenvalues --- 0.38578 0.39880 0.41267 0.42862 0.42995 Eigenvalues --- 0.43821 0.49064 0.53393 0.54572 0.68067 Eigenvalues --- 0.76011 1.19518 1.20761 Eigenvectors required to have negative eigenvalues: R14 R8 D72 D39 D65 1 0.57665 0.57663 -0.13225 0.13225 0.12716 D34 D73 D40 D42 D47 1 -0.12715 -0.12603 0.12602 -0.11294 0.11293 RFO step: Lambda0=5.271079066D-02 Lambda=-6.90161867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.03520165 RMS(Int)= 0.00346347 Iteration 2 RMS(Cart)= 0.00529460 RMS(Int)= 0.00053040 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00053037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.03260 0.00000 0.01247 0.01221 2.65495 R2 2.64272 0.03261 0.00000 0.00457 0.00402 2.64673 R3 2.30524 0.00590 0.00000 0.00092 0.00092 2.30616 R4 2.71277 0.06253 0.00000 0.01763 0.01800 2.73077 R5 2.30524 0.00590 0.00000 0.00079 0.00079 2.30603 R6 2.71282 0.06250 0.00000 0.03353 0.03345 2.74627 R7 2.11296 -0.01016 0.00000 -0.00798 -0.00798 2.10497 R8 3.77945 -0.05603 0.00000 -0.03766 -0.03738 3.74207 R9 2.79180 0.02455 0.00000 0.01281 0.01261 2.80442 R10 2.74956 0.00879 0.00000 -0.01296 -0.01312 2.73644 R11 2.11832 -0.00443 0.00000 -0.01143 -0.01143 2.10689 R12 2.63394 0.08578 0.00000 0.02753 0.02794 2.66188 R13 2.11833 -0.00444 0.00000 -0.01967 -0.01967 2.09866 R14 3.77945 -0.05602 0.00000 0.24389 0.24355 4.02300 R15 2.11297 -0.01017 0.00000 -0.01295 -0.01295 2.10003 R16 2.79176 0.02456 0.00000 -0.00119 -0.00099 2.79078 R17 2.74956 0.00879 0.00000 -0.02807 -0.02781 2.72175 R18 2.11774 -0.00031 0.00000 0.00056 0.00056 2.11830 R19 2.11494 0.00842 0.00000 0.00583 0.00583 2.12076 R20 2.88260 -0.00437 0.00000 -0.00604 -0.00603 2.87656 R21 2.11494 0.00842 0.00000 0.00838 0.00838 2.12331 R22 2.11777 -0.00032 0.00000 0.00064 0.00064 2.11841 R23 2.53992 0.01421 0.00000 0.01323 0.01333 2.55325 R24 2.06572 0.00466 0.00000 0.00477 0.00477 2.07049 R25 2.06572 0.00466 0.00000 0.00377 0.00377 2.06948 A1 1.91352 0.00382 0.00000 -0.00602 -0.00624 1.90728 A2 2.01934 -0.00536 0.00000 -0.00371 -0.00420 2.01514 A3 1.86163 0.01113 0.00000 0.00894 0.00951 1.87114 A4 2.38775 -0.00440 0.00000 -0.00028 -0.00079 2.38696 A5 2.01937 -0.00537 0.00000 0.00087 0.00074 2.02011 A6 1.86164 0.01113 0.00000 0.01353 0.01346 1.87510 A7 2.38774 -0.00440 0.00000 -0.00958 -0.00975 2.37799 A8 1.92594 -0.00773 0.00000 -0.03591 -0.03621 1.88973 A9 2.00992 -0.00152 0.00000 -0.00649 -0.00642 2.00350 A10 2.04141 0.00205 0.00000 0.00518 0.00526 2.04668 A11 1.74723 0.00634 0.00000 0.01142 0.01166 1.75889 A12 1.70790 -0.00001 0.00000 0.00326 0.00331 1.71121 A13 1.97907 0.00091 0.00000 0.01939 0.01859 1.99766 A14 1.82640 0.01193 0.00000 -0.01897 -0.01942 1.80697 A15 1.97720 0.00307 0.00000 0.02390 0.02343 2.00064 A16 1.88676 -0.01270 0.00000 -0.01437 -0.01386 1.87290 A17 1.91462 -0.00929 0.00000 -0.03050 -0.03031 1.88431 A18 1.91255 -0.00465 0.00000 0.00944 0.00944 1.92199 A19 1.94223 0.01125 0.00000 0.02787 0.02759 1.96982 A20 1.88680 -0.01271 0.00000 -0.00063 -0.00168 1.88512 A21 1.97714 0.00307 0.00000 0.04569 0.04383 2.02097 A22 1.82644 0.01194 0.00000 -0.03175 -0.03213 1.79431 A23 1.94224 0.01125 0.00000 0.05093 0.04943 1.99167 A24 1.91254 -0.00465 0.00000 -0.03373 -0.03432 1.87822 A25 1.91461 -0.00929 0.00000 -0.03760 -0.03625 1.87836 A26 1.92600 -0.00773 0.00000 -0.02713 -0.02669 1.89931 A27 1.74715 0.00633 0.00000 -0.03652 -0.03575 1.71140 A28 1.70797 0.00000 0.00000 -0.05025 -0.04932 1.65865 A29 2.00988 -0.00151 0.00000 0.01577 0.01321 2.02309 A30 2.04140 0.00204 0.00000 0.02663 0.02386 2.06526 A31 1.97909 0.00091 0.00000 0.04101 0.03889 2.01798 A32 1.97604 -0.00435 0.00000 -0.01065 -0.01032 1.96572 A33 1.75409 0.01056 0.00000 0.02134 0.02135 1.77544 A34 1.99235 -0.00012 0.00000 0.00222 0.00174 1.99409 A35 1.87802 -0.00122 0.00000 -0.00448 -0.00450 1.87352 A36 1.92708 0.00082 0.00000 0.00255 0.00270 1.92979 A37 1.92569 -0.00527 0.00000 -0.01047 -0.01048 1.91521 A38 1.99232 -0.00012 0.00000 0.00226 0.00225 1.99456 A39 1.75409 0.01056 0.00000 0.01322 0.01341 1.76750 A40 1.97609 -0.00435 0.00000 -0.00498 -0.00513 1.97096 A41 1.92572 -0.00527 0.00000 -0.00938 -0.00955 1.91617 A42 1.92709 0.00082 0.00000 0.00357 0.00371 1.93080 A43 1.87795 -0.00121 0.00000 -0.00506 -0.00507 1.87288 A44 2.06893 -0.00155 0.00000 0.00418 0.00422 2.07315 A45 2.00311 0.00867 0.00000 0.02044 0.02033 2.02345 A46 2.20089 -0.00669 0.00000 -0.02167 -0.02181 2.17908 A47 2.06887 -0.00155 0.00000 0.00265 0.00225 2.07113 A48 2.00311 0.00867 0.00000 0.02070 0.02076 2.02388 A49 2.20092 -0.00669 0.00000 -0.01969 -0.01970 2.18122 D1 -3.13494 0.00382 0.00000 0.02386 0.02399 -3.11095 D2 0.15768 -0.00285 0.00000 -0.00176 -0.00156 0.15612 D3 3.13475 -0.00381 0.00000 -0.01004 -0.01025 3.12450 D4 -0.15768 0.00285 0.00000 0.01390 0.01405 -0.14363 D5 -0.09534 0.00237 0.00000 -0.01191 -0.01227 -0.10760 D6 2.06552 0.00955 0.00000 0.08418 0.08472 2.15024 D7 -2.13277 0.00758 0.00000 0.04288 0.04262 -2.09015 D8 -3.03754 -0.00691 0.00000 -0.04563 -0.04595 -3.08348 D9 -0.87668 0.00027 0.00000 0.05047 0.05104 -0.82564 D10 1.20822 -0.00171 0.00000 0.00916 0.00894 1.21716 D11 2.13274 -0.00757 0.00000 -0.02617 -0.02593 2.10681 D12 -2.06553 -0.00955 0.00000 -0.06247 -0.06287 -2.12839 D13 0.09533 -0.00237 0.00000 -0.02098 -0.02119 0.07414 D14 -1.20799 0.00170 0.00000 0.00777 0.00807 -1.19992 D15 0.87693 -0.00028 0.00000 -0.02854 -0.02886 0.84807 D16 3.03778 0.00691 0.00000 0.01295 0.01281 3.05060 D17 1.14785 0.00775 0.00000 0.02241 0.02231 1.17016 D18 -0.97866 0.00206 0.00000 0.02128 0.02106 -0.95760 D19 -3.11579 -0.00289 0.00000 0.00026 0.00051 -3.11528 D20 -0.97767 0.00943 0.00000 0.03943 0.03909 -0.93858 D21 -3.10418 0.00374 0.00000 0.03831 0.03784 -3.06635 D22 1.04187 -0.00120 0.00000 0.01728 0.01729 1.05917 D23 -2.99485 0.00697 0.00000 0.01562 0.01586 -2.97899 D24 1.16183 0.00129 0.00000 0.01449 0.01460 1.17643 D25 -0.97531 -0.00366 0.00000 -0.00653 -0.00594 -0.98125 D26 -0.94040 0.00134 0.00000 -0.00239 -0.00245 -0.94285 D27 1.05745 0.00406 0.00000 0.00002 -0.00005 1.05740 D28 3.11804 0.00418 0.00000 0.00157 0.00140 3.11944 D29 1.12420 -0.00460 0.00000 -0.04107 -0.04120 1.08300 D30 3.12205 -0.00188 0.00000 -0.03865 -0.03880 3.08325 D31 -1.10055 -0.00176 0.00000 -0.03710 -0.03735 -1.13790 D32 2.92542 -0.00127 0.00000 -0.02633 -0.02608 2.89934 D33 -1.35992 0.00145 0.00000 -0.02391 -0.02368 -1.38360 D34 0.70067 0.00157 0.00000 -0.02236 -0.02223 0.67844 D35 -3.13714 -0.00205 0.00000 0.01142 0.01135 -3.12579 D36 -0.13966 0.00036 0.00000 0.03520 0.03532 -0.10434 D37 1.09271 0.00635 0.00000 0.05017 0.05038 1.14310 D38 -2.19300 0.00876 0.00000 0.07395 0.07436 -2.11864 D39 -0.73359 -0.00097 0.00000 0.03086 0.03068 -0.70291 D40 2.26389 0.00144 0.00000 0.05464 0.05465 2.31854 D41 0.00001 0.00000 0.00000 0.02056 0.02068 0.02068 D42 -2.18174 -0.00250 0.00000 -0.07106 -0.07177 -2.25351 D43 1.98087 0.00495 0.00000 -0.03442 -0.03421 1.94666 D44 -1.98079 -0.00495 0.00000 0.04570 0.04607 -1.93472 D45 2.12065 -0.00745 0.00000 -0.04592 -0.04638 2.07427 D46 0.00007 0.00000 0.00000 -0.00928 -0.00882 -0.00874 D47 2.18179 0.00250 0.00000 0.05942 0.05960 2.24139 D48 0.00005 0.00000 0.00000 -0.03220 -0.03285 -0.03280 D49 -2.12053 0.00745 0.00000 0.00444 0.00472 -2.11582 D50 -1.14792 -0.00775 0.00000 -0.01976 -0.01913 -1.16704 D51 0.97755 -0.00943 0.00000 -0.03346 -0.03330 0.94425 D52 2.99474 -0.00697 0.00000 -0.01263 -0.01193 2.98281 D53 3.11566 0.00289 0.00000 0.01307 0.01289 3.12856 D54 -1.04206 0.00121 0.00000 -0.00063 -0.00128 -1.04333 D55 0.97514 0.00366 0.00000 0.02020 0.02009 0.99523 D56 0.97854 -0.00206 0.00000 -0.00399 -0.00388 0.97466 D57 3.10400 -0.00374 0.00000 -0.01769 -0.01805 3.08596 D58 -1.16198 -0.00128 0.00000 0.00314 0.00332 -1.15867 D59 1.10078 0.00176 0.00000 0.00447 0.00430 1.10508 D60 -3.12179 0.00188 0.00000 0.00240 0.00218 -3.11961 D61 -1.12400 0.00460 0.00000 0.00189 0.00168 -1.12232 D62 -3.11781 -0.00418 0.00000 -0.04376 -0.04386 3.12152 D63 -1.05719 -0.00406 0.00000 -0.04583 -0.04597 -1.10316 D64 0.94060 -0.00134 0.00000 -0.04633 -0.04647 0.89413 D65 -0.70049 -0.00157 0.00000 0.06714 0.06783 -0.63265 D66 1.36013 -0.00146 0.00000 0.06507 0.06572 1.42585 D67 -2.92526 0.00127 0.00000 0.06457 0.06521 -2.86005 D68 -1.09253 -0.00635 0.00000 -0.00862 -0.00812 -1.10065 D69 2.19299 -0.00876 0.00000 -0.02727 -0.02711 2.16588 D70 3.13722 0.00205 0.00000 0.04515 0.04610 -3.09987 D71 0.13955 -0.00035 0.00000 0.02651 0.02711 0.16666 D72 0.73372 0.00096 0.00000 -0.06329 -0.06398 0.66974 D73 -2.26394 -0.00144 0.00000 -0.08194 -0.08298 -2.34692 D74 -0.00015 0.00000 0.00000 -0.02934 -0.02899 -0.02914 D75 -1.95989 -0.00969 0.00000 -0.04112 -0.04085 -2.00074 D76 2.24958 -0.00539 0.00000 -0.03119 -0.03093 2.21864 D77 -2.24982 0.00539 0.00000 -0.01873 -0.01858 -2.26839 D78 2.07362 -0.00430 0.00000 -0.03051 -0.03043 2.04319 D79 -0.00009 0.00000 0.00000 -0.02058 -0.02051 -0.02061 D80 1.95959 0.00969 0.00000 -0.00821 -0.00816 1.95143 D81 -0.00016 0.00000 0.00000 -0.01998 -0.02002 -0.02017 D82 -2.07387 0.00430 0.00000 -0.01006 -0.01010 -2.08397 D83 -0.00013 0.00000 0.00000 0.01719 0.01704 0.01691 D84 -2.97961 -0.00417 0.00000 -0.01353 -0.01317 -2.99278 D85 2.97957 0.00417 0.00000 0.04232 0.04195 3.02153 D86 0.00009 0.00000 0.00000 0.01161 0.01174 0.01183 Item Value Threshold Converged? Maximum Force 0.085781 0.000450 NO RMS Force 0.013627 0.000300 NO Maximum Displacement 0.141002 0.001800 NO RMS Displacement 0.035970 0.001200 NO Predicted change in Energy=-4.586256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.137699 0.016845 0.169188 2 6 0 1.419541 -1.130692 -0.206664 3 6 0 1.401194 1.157018 -0.176098 4 8 0 1.946869 -2.194875 0.073940 5 8 0 1.911435 2.226263 0.116312 6 6 0 -1.297259 1.347192 0.073216 7 1 0 -1.304983 2.460883 0.052814 8 6 0 0.264840 0.717914 -0.968477 9 1 0 0.204887 1.170702 -1.985547 10 6 0 0.292864 -0.690125 -0.997046 11 1 0 0.218073 -1.124850 -2.016247 12 6 0 -1.374335 -1.390564 0.126326 13 1 0 -1.379342 -2.501645 0.105578 14 6 0 -1.004170 0.751126 1.400303 15 1 0 -0.050377 1.136953 1.845229 16 1 0 -1.848932 1.151037 2.021524 17 6 0 -1.026682 -0.770779 1.420925 18 1 0 -1.870577 -1.129978 2.070010 19 1 0 -0.075793 -1.173932 1.856766 20 6 0 -2.358273 -0.687893 -0.656325 21 6 0 -2.329874 0.662778 -0.676564 22 1 0 -3.099986 1.300225 -1.123647 23 1 0 -3.151052 -1.304128 -1.094745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404941 0.000000 3 C 1.400592 2.287988 0.000000 4 O 2.221980 1.220369 3.405212 0.000000 5 O 2.221602 3.408140 1.220301 4.421483 0.000000 6 C 3.684830 3.687715 2.716610 4.803187 3.327212 7 H 4.223614 4.515503 3.012616 5.679002 3.225588 8 C 2.300734 2.308903 1.453264 3.521390 2.482571 9 H 3.116092 3.152178 2.169203 4.313131 2.905912 10 C 2.294193 1.445061 2.305274 2.479317 3.516341 11 H 3.124829 2.172130 3.161146 2.915916 4.318013 12 C 3.783784 2.825625 3.779576 3.417609 4.886494 13 H 4.326247 3.132212 4.603970 3.340477 5.760420 14 C 3.453427 3.463807 2.904404 4.375705 3.510757 15 H 2.975135 3.393101 2.488619 4.269372 2.832747 16 H 4.539909 4.566621 3.923379 5.421838 4.350437 17 C 3.492922 2.960166 3.487329 3.561519 4.395089 18 H 4.581987 4.001015 4.580376 4.437477 5.420784 19 H 3.027444 2.548654 3.427442 2.883047 4.305761 20 C 4.625137 3.830162 4.215199 4.619364 5.226822 21 C 4.592573 4.182756 3.796788 5.198073 4.589317 22 H 5.545434 5.213093 4.602063 6.254653 5.244939 23 H 5.595837 4.659301 5.255863 5.305474 6.289602 6 7 8 9 10 6 C 0.000000 7 H 1.113905 0.000000 8 C 1.980220 2.558383 0.000000 9 H 2.554623 2.845908 1.114919 0.000000 10 C 2.797251 3.685671 1.408608 2.108922 0.000000 11 H 3.573944 4.411144 2.120327 2.295795 1.110563 12 C 2.739356 3.852773 2.886376 3.676144 2.128881 13 H 3.849848 4.963365 3.771271 4.513172 2.700677 14 C 1.484034 2.197609 2.687492 3.619647 3.083308 15 H 2.176912 2.557260 2.862149 3.839420 3.396256 16 H 2.034386 2.426396 3.687240 4.502797 4.133877 17 C 2.524943 3.520344 3.097334 4.109764 2.755774 18 H 3.232994 4.157314 4.148146 5.103746 3.778992 19 H 3.321008 4.239932 3.417178 4.509929 2.917913 20 C 2.408225 3.395156 2.992399 3.433802 2.672943 21 C 1.448062 2.194442 2.611665 2.897661 2.968470 22 H 2.164373 2.439923 3.418366 3.417870 3.935602 23 H 3.439503 4.347433 3.971514 4.263877 3.499587 11 12 13 14 15 11 H 0.000000 12 C 2.682720 0.000000 13 H 2.991562 1.111285 0.000000 14 C 4.084848 2.519301 3.521021 0.000000 15 H 4.483170 3.331041 4.246402 1.120956 0.000000 16 H 5.075014 3.205738 4.151319 1.122260 1.807230 17 C 3.672728 1.476815 2.202363 1.522212 2.184639 18 H 4.589116 2.022887 2.445767 2.176631 2.915927 19 H 3.884456 2.174296 2.555136 2.185427 2.311053 20 C 2.945824 1.440286 2.197384 2.852032 3.861893 21 C 3.388569 2.402894 3.395413 2.465496 3.432257 22 H 4.205620 3.432296 4.350382 3.326302 4.259226 23 H 3.497473 2.157594 2.452301 3.880521 4.921028 16 17 18 19 20 16 H 0.000000 17 C 2.174901 0.000000 18 H 2.281633 1.123608 0.000000 19 H 2.928591 1.121016 1.807942 0.000000 20 C 3.288155 2.468799 2.804672 3.429515 0.000000 21 C 2.783771 2.855320 3.311887 3.856441 1.351121 22 H 3.388141 3.881043 4.197235 4.914271 2.172819 23 H 4.175463 3.335567 3.418424 4.264456 1.095654 21 22 23 21 C 0.000000 22 H 1.095124 0.000000 23 H 2.172080 2.605014 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 8 0 2.139729 -0.035322 0.194233 2 6 0 1.400499 -1.165560 -0.193013 3 6 0 1.435435 1.121941 -0.161250 4 8 0 1.898446 -2.241921 0.094728 5 8 0 1.966234 2.178817 0.139416 6 6 0 -1.261223 1.375387 0.047966 7 1 0 -1.242482 2.488958 0.028169 8 6 0 0.301019 0.709888 -0.970749 9 1 0 0.266884 1.164259 -1.988308 10 6 0 0.296387 -0.698412 -0.999804 11 1 0 0.226607 -1.130959 -2.020286 12 6 0 -1.403362 -1.359818 0.098160 13 1 0 -1.434155 -2.470468 0.076623 14 6 0 -1.002028 0.772210 1.378888 15 1 0 -0.046173 1.135391 1.838219 16 1 0 -1.846330 1.191675 1.987715 17 6 0 -1.060583 -0.748753 1.398192 18 1 0 -1.922264 -1.088216 2.034404 19 1 0 -0.126028 -1.174262 1.847888 20 6 0 -2.358750 -0.633994 -0.698607 21 6 0 -2.298337 0.715643 -0.717551 22 1 0 -3.046516 1.371138 -1.175644 23 1 0 -3.159162 -1.231305 -1.149183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554094 0.8706863 0.6612843 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6906267353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.001664 -0.003652 0.009753 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.334278367483E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9993 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 8 0.019426881 -0.000034831 0.027027396 2 6 0.031473882 -0.011713237 0.003431957 3 6 0.031973554 0.011923423 0.003586443 4 8 -0.001383062 -0.003913742 0.005510898 5 8 -0.001402044 0.003755259 0.005436872 6 6 0.041729912 -0.015983556 -0.041929337 7 1 0.005900512 -0.007090579 -0.004305588 8 6 -0.067538241 0.074887832 -0.002738295 9 1 -0.008681926 0.009284840 0.008254725 10 6 -0.063766472 -0.073772219 -0.006188104 11 1 -0.009230374 -0.009795239 0.008224435 12 6 0.038899524 0.013774543 -0.040749025 13 1 0.006546132 0.006831598 -0.004772987 14 6 -0.005237296 -0.001159299 0.011575074 15 1 0.000938853 -0.000100314 -0.002428999 16 1 -0.000449625 -0.002212093 0.011244840 17 6 -0.004156850 0.002176143 0.011595451 18 1 0.000032540 0.002583996 0.011466305 19 1 0.001054091 -0.000126618 -0.002810373 20 6 -0.007441266 -0.011261029 0.009120367 21 6 -0.007347064 0.012182367 0.009133340 22 1 -0.000771038 -0.002333372 -0.009823027 23 1 -0.000570624 0.002096128 -0.009862368 ------------------------------------------------------------------- Cartesian Forces: Max 0.074887832 RMS 0.021674511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060186136 RMS 0.010167512 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 --- -0.03436 -0.00381 0.00212 0.00428 0.00914 Eigenvalues --- 0.01167 0.01334 0.01405 0.01862 0.02166 Eigenvalues --- 0.02315 0.02424 0.03020 0.03092 0.03385 Eigenvalues --- 0.03404 0.03672 0.03934 0.03965 0.04031 Eigenvalues --- 0.04293 0.04323 0.04704 0.04840 0.06786 Eigenvalues --- 0.06843 0.07486 0.07792 0.08122 0.08218 Eigenvalues --- 0.09073 0.10364 0.10917 0.10978 0.12569 Eigenvalues --- 0.13946 0.15453 0.17268 0.18498 0.29150 Eigenvalues --- 0.30989 0.32003 0.32302 0.32382 0.32861 Eigenvalues --- 0.32865 0.33043 0.34152 0.36336 0.36504 Eigenvalues --- 0.38573 0.39877 0.41247 0.42854 0.42995 Eigenvalues --- 0.43814 0.49063 0.53388 0.54569 0.68055 Eigenvalues --- 0.75954 1.19518 1.20759 Eigenvectors required to have negative eigenvalues: R8 R14 D72 D39 D34 1 0.59538 0.55364 -0.13527 0.13526 -0.13037 D73 D40 D65 D42 D47 1 -0.13035 0.13017 0.12993 -0.11478 0.11312 RFO step: Lambda0=4.288265336D-02 Lambda=-4.99404308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03708468 RMS(Int)= 0.00328825 Iteration 2 RMS(Cart)= 0.00496941 RMS(Int)= 0.00056779 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00056776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65495 0.02174 0.00000 0.00085 0.00026 2.65521 R2 2.64673 0.02157 0.00000 0.00898 0.00872 2.65546 R3 2.30616 0.00408 0.00000 0.00074 0.00074 2.30691 R4 2.73077 0.04319 0.00000 0.02709 0.02698 2.75775 R5 2.30603 0.00401 0.00000 0.00083 0.00083 2.30686 R6 2.74627 0.04363 0.00000 0.01070 0.01113 2.75740 R7 2.10497 -0.00705 0.00000 -0.01059 -0.01059 2.09439 R8 3.74207 -0.04893 0.00000 0.24099 0.24058 3.98265 R9 2.80442 0.01748 0.00000 -0.00442 -0.00419 2.80023 R10 2.73644 0.00633 0.00000 -0.02842 -0.02814 2.70831 R11 2.10689 -0.00329 0.00000 -0.01832 -0.01832 2.08857 R12 2.66188 0.06019 0.00000 0.01891 0.01925 2.68113 R13 2.09866 -0.00309 0.00000 -0.00915 -0.00915 2.08951 R14 4.02300 -0.04812 0.00000 -0.05888 -0.05858 3.96442 R15 2.10003 -0.00677 0.00000 -0.00493 -0.00493 2.09509 R16 2.79078 0.01763 0.00000 0.01060 0.01042 2.80120 R17 2.72175 0.00614 0.00000 -0.01249 -0.01264 2.70911 R18 2.11830 -0.00020 0.00000 0.00111 0.00111 2.11941 R19 2.12076 0.00577 0.00000 0.00625 0.00625 2.12702 R20 2.87656 -0.00311 0.00000 -0.00412 -0.00407 2.87249 R21 2.12331 0.00577 0.00000 0.00357 0.00357 2.12688 R22 2.11841 -0.00015 0.00000 0.00105 0.00105 2.11946 R23 2.55325 0.00996 0.00000 0.01145 0.01159 2.56483 R24 2.07049 0.00318 0.00000 0.00264 0.00264 2.07312 R25 2.06948 0.00319 0.00000 0.00371 0.00371 2.07319 A1 1.90728 0.00226 0.00000 -0.00564 -0.00589 1.90139 A2 2.01514 -0.00377 0.00000 0.00191 0.00177 2.01691 A3 1.87114 0.00833 0.00000 0.01255 0.01242 1.88355 A4 2.38696 -0.00365 0.00000 -0.01009 -0.01027 2.37669 A5 2.02011 -0.00366 0.00000 -0.00261 -0.00317 2.01694 A6 1.87510 0.00833 0.00000 0.00761 0.00824 1.88334 A7 2.37799 -0.00372 0.00000 -0.00051 -0.00109 2.37690 A8 1.88973 -0.00582 0.00000 -0.02814 -0.02770 1.86204 A9 2.00350 -0.00135 0.00000 0.01549 0.01290 2.01640 A10 2.04668 0.00116 0.00000 0.02460 0.02167 2.06834 A11 1.75889 0.00498 0.00000 -0.03615 -0.03540 1.72349 A12 1.71121 -0.00013 0.00000 -0.05099 -0.05004 1.66117 A13 1.99766 0.00114 0.00000 0.04148 0.03937 2.03703 A14 1.80697 0.00857 0.00000 -0.03510 -0.03537 1.77160 A15 2.00064 0.00238 0.00000 0.04449 0.04219 2.04283 A16 1.87290 -0.00917 0.00000 0.00135 0.00018 1.87308 A17 1.88431 -0.00766 0.00000 -0.03958 -0.03805 1.84626 A18 1.92199 -0.00301 0.00000 -0.03402 -0.03466 1.88733 A19 1.96982 0.00871 0.00000 0.05241 0.05068 2.02051 A20 1.88512 -0.00912 0.00000 -0.01302 -0.01245 1.87267 A21 2.02097 0.00250 0.00000 0.02189 0.02115 2.04212 A22 1.79431 0.00810 0.00000 -0.02219 -0.02256 1.77176 A23 1.99167 0.00860 0.00000 0.02784 0.02755 2.01922 A24 1.87822 -0.00261 0.00000 0.01401 0.01398 1.89220 A25 1.87836 -0.00784 0.00000 -0.03413 -0.03394 1.84442 A26 1.89931 -0.00614 0.00000 -0.03841 -0.03873 1.86058 A27 1.71140 0.00497 0.00000 0.01427 0.01449 1.72589 A28 1.65865 -0.00007 0.00000 0.00531 0.00533 1.66398 A29 2.02309 -0.00136 0.00000 -0.00744 -0.00729 2.01580 A30 2.06526 0.00119 0.00000 0.00257 0.00266 2.06792 A31 2.01798 0.00121 0.00000 0.01867 0.01787 2.03585 A32 1.96572 -0.00336 0.00000 -0.00440 -0.00460 1.96112 A33 1.77544 0.00863 0.00000 0.01418 0.01434 1.78978 A34 1.99409 -0.00068 0.00000 -0.00010 0.00000 1.99409 A35 1.87352 -0.00110 0.00000 -0.00558 -0.00557 1.86795 A36 1.92979 0.00035 0.00000 0.00195 0.00203 1.93181 A37 1.91521 -0.00341 0.00000 -0.00590 -0.00606 1.90915 A38 1.99456 -0.00057 0.00000 -0.00013 -0.00052 1.99404 A39 1.76750 0.00868 0.00000 0.02274 0.02270 1.79020 A40 1.97096 -0.00352 0.00000 -0.01063 -0.01033 1.96064 A41 1.91617 -0.00357 0.00000 -0.00748 -0.00747 1.90870 A42 1.93080 0.00052 0.00000 0.00140 0.00147 1.93228 A43 1.87288 -0.00109 0.00000 -0.00486 -0.00486 1.86802 A44 2.07315 -0.00168 0.00000 0.00026 -0.00005 2.07310 A45 2.02345 0.00690 0.00000 0.02038 0.02027 2.04372 A46 2.17908 -0.00479 0.00000 -0.01648 -0.01665 2.16243 A47 2.07113 -0.00159 0.00000 0.00190 0.00207 2.07320 A48 2.02388 0.00683 0.00000 0.02000 0.01973 2.04361 A49 2.18122 -0.00480 0.00000 -0.01845 -0.01877 2.16246 D1 -3.11095 0.00242 0.00000 0.00648 0.00678 -3.10417 D2 0.15612 -0.00302 0.00000 -0.02001 -0.02013 0.13599 D3 3.12450 -0.00249 0.00000 -0.02095 -0.02112 3.10338 D4 -0.14363 0.00319 0.00000 0.00733 0.00711 -0.13653 D5 -0.10760 0.00224 0.00000 0.02534 0.02556 -0.08205 D6 2.15024 0.00800 0.00000 0.07001 0.07048 2.22072 D7 -2.09015 0.00505 0.00000 0.02478 0.02460 -2.06555 D8 -3.08348 -0.00533 0.00000 -0.01172 -0.01160 -3.09508 D9 -0.82564 0.00044 0.00000 0.03295 0.03332 -0.79232 D10 1.21716 -0.00252 0.00000 -0.01228 -0.01256 1.20460 D11 2.10681 -0.00561 0.00000 -0.04532 -0.04511 2.06169 D12 -2.12839 -0.00820 0.00000 -0.09315 -0.09373 -2.22213 D13 0.07414 -0.00233 0.00000 0.00898 0.00937 0.08350 D14 -1.19992 0.00218 0.00000 -0.00840 -0.00823 -1.20815 D15 0.84807 -0.00041 0.00000 -0.05624 -0.05685 0.79122 D16 3.05060 0.00546 0.00000 0.04589 0.04625 3.09685 D17 1.17016 0.00548 0.00000 0.01789 0.01725 1.18741 D18 -0.95760 0.00189 0.00000 0.00425 0.00410 -0.95350 D19 -3.11528 -0.00197 0.00000 -0.01320 -0.01301 -3.12829 D20 -0.93858 0.00697 0.00000 0.03011 0.03001 -0.90857 D21 -3.06635 0.00338 0.00000 0.01647 0.01686 -3.04949 D22 1.05917 -0.00048 0.00000 -0.00097 -0.00026 1.05891 D23 -2.97899 0.00453 0.00000 0.01035 0.00963 -2.96937 D24 1.17643 0.00094 0.00000 -0.00329 -0.00352 1.17290 D25 -0.98125 -0.00292 0.00000 -0.02073 -0.02064 -1.00189 D26 -0.94285 0.00086 0.00000 0.04581 0.04599 -0.89686 D27 1.05740 0.00296 0.00000 0.04533 0.04549 1.10289 D28 3.11944 0.00392 0.00000 0.04705 0.04721 -3.11654 D29 1.08300 -0.00360 0.00000 -0.00272 -0.00249 1.08051 D30 3.08325 -0.00150 0.00000 -0.00320 -0.00298 3.08026 D31 -1.13790 -0.00054 0.00000 -0.00148 -0.00127 -1.13917 D32 2.89934 -0.00082 0.00000 -0.06674 -0.06739 2.83195 D33 -1.38360 0.00128 0.00000 -0.06722 -0.06789 -1.45148 D34 0.67844 0.00224 0.00000 -0.06550 -0.06617 0.61227 D35 -3.12579 -0.00254 0.00000 -0.05168 -0.05259 3.10481 D36 -0.10434 0.00084 0.00000 -0.02327 -0.02377 -0.12812 D37 1.14310 0.00403 0.00000 0.00458 0.00402 1.14712 D38 -2.11864 0.00740 0.00000 0.03299 0.03283 -2.08581 D39 -0.70291 -0.00186 0.00000 0.06024 0.06093 -0.64198 D40 2.31854 0.00151 0.00000 0.08865 0.08974 2.40828 D41 0.02068 -0.00013 0.00000 -0.02142 -0.02157 -0.00089 D42 -2.25351 -0.00259 0.00000 -0.06241 -0.06261 -2.31612 D43 1.94666 0.00377 0.00000 -0.04635 -0.04677 1.89989 D44 -1.93472 -0.00391 0.00000 0.03542 0.03520 -1.89952 D45 2.07427 -0.00638 0.00000 -0.00557 -0.00584 2.06843 D46 -0.00874 -0.00001 0.00000 0.01049 0.01000 0.00126 D47 2.24139 0.00213 0.00000 0.07467 0.07547 2.31686 D48 -0.03280 -0.00034 0.00000 0.03368 0.03442 0.00162 D49 -2.11582 0.00603 0.00000 0.04973 0.05027 -2.06555 D50 -1.16704 -0.00539 0.00000 -0.02090 -0.02086 -1.18790 D51 0.94425 -0.00679 0.00000 -0.03654 -0.03630 0.90795 D52 2.98281 -0.00472 0.00000 -0.01391 -0.01419 2.96862 D53 3.12856 0.00220 0.00000 -0.00185 -0.00212 3.12644 D54 -1.04333 0.00080 0.00000 -0.01749 -0.01755 -1.06089 D55 0.99523 0.00287 0.00000 0.00514 0.00455 0.99978 D56 0.97466 -0.00199 0.00000 -0.02349 -0.02315 0.95151 D57 3.08596 -0.00338 0.00000 -0.03913 -0.03859 3.04737 D58 -1.15867 -0.00131 0.00000 -0.01651 -0.01648 -1.17515 D59 1.10508 0.00076 0.00000 0.03475 0.03501 1.14008 D60 -3.11961 0.00158 0.00000 0.03979 0.03997 -3.07964 D61 -1.12232 0.00369 0.00000 0.04241 0.04255 -1.07977 D62 3.12152 -0.00398 0.00000 -0.00475 -0.00459 3.11693 D63 -1.10316 -0.00316 0.00000 0.00030 0.00037 -1.10279 D64 0.89413 -0.00105 0.00000 0.00292 0.00295 0.89707 D65 -0.63265 -0.00197 0.00000 0.01727 0.01707 -0.61559 D66 1.42585 -0.00115 0.00000 0.02231 0.02203 1.44788 D67 -2.86005 0.00096 0.00000 0.02493 0.02461 -2.83544 D68 -1.10065 -0.00416 0.00000 -0.04896 -0.04921 -1.14986 D69 2.16588 -0.00740 0.00000 -0.08216 -0.08262 2.08326 D70 -3.09987 0.00275 0.00000 -0.00762 -0.00757 -3.10744 D71 0.16666 -0.00048 0.00000 -0.04082 -0.04098 0.12568 D72 0.66974 0.00162 0.00000 -0.02673 -0.02650 0.64324 D73 -2.34692 -0.00162 0.00000 -0.05994 -0.05991 -2.40683 D74 -0.02914 -0.00009 0.00000 0.03178 0.03140 0.00225 D75 -2.00074 -0.00824 0.00000 0.00841 0.00831 -1.99243 D76 2.21864 -0.00499 0.00000 0.01818 0.01799 2.23663 D77 -2.26839 0.00479 0.00000 0.03623 0.03597 -2.23243 D78 2.04319 -0.00335 0.00000 0.01286 0.01288 2.05607 D79 -0.02061 -0.00011 0.00000 0.02263 0.02256 0.00195 D80 1.95143 0.00804 0.00000 0.04555 0.04530 1.99673 D81 -0.02017 -0.00011 0.00000 0.02218 0.02222 0.00204 D82 -2.08397 0.00314 0.00000 0.03195 0.03189 -2.05208 D83 0.01691 0.00013 0.00000 -0.01742 -0.01725 -0.00033 D84 -2.99278 -0.00447 0.00000 -0.05164 -0.05116 -3.04394 D85 3.02153 0.00461 0.00000 0.02197 0.02155 3.04307 D86 0.01183 0.00001 0.00000 -0.01225 -0.01236 -0.00053 Item Value Threshold Converged? Maximum Force 0.060186 0.000450 NO RMS Force 0.010168 0.000300 NO Maximum Displacement 0.140182 0.001800 NO RMS Displacement 0.037596 0.001200 NO Predicted change in Energy=-2.400722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.116604 -0.000357 0.209403 2 6 0 1.400535 -1.143678 -0.183411 3 6 0 1.402959 1.143380 -0.187061 4 8 0 1.895576 -2.211888 0.139268 5 8 0 1.899839 2.211504 0.132975 6 6 0 -1.363864 1.369767 0.114567 7 1 0 -1.347118 2.477545 0.084923 8 6 0 0.285539 0.709061 -1.018843 9 1 0 0.180669 1.187751 -2.009491 10 6 0 0.283399 -0.709730 -1.016097 11 1 0 0.178576 -1.190869 -2.006117 12 6 0 -1.359218 -1.367791 0.110789 13 1 0 -1.341115 -2.475887 0.079857 14 6 0 -1.001904 0.760147 1.415769 15 1 0 -0.032902 1.156594 1.817921 16 1 0 -1.817915 1.132593 2.095705 17 6 0 -1.000880 -0.759908 1.414388 18 1 0 -1.817851 -1.134193 2.092043 19 1 0 -0.032277 -1.156279 1.817652 20 6 0 -2.342687 -0.677981 -0.671612 21 6 0 -2.344691 0.679268 -0.669765 22 1 0 -3.109533 1.290703 -1.164496 23 1 0 -3.105974 -1.290280 -1.167596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405077 0.000000 3 C 1.405207 2.287062 0.000000 4 O 2.223655 1.220762 3.406903 0.000000 5 O 2.223771 3.406853 1.220738 4.423398 0.000000 6 C 3.741643 3.748079 2.792408 4.842810 3.370551 7 H 4.260618 4.553554 3.068696 5.701649 3.258192 8 C 2.316174 2.318147 1.459151 3.530635 2.487967 9 H 3.175364 3.202843 2.194815 4.372141 2.931514 10 C 2.316398 1.459339 2.318347 2.488064 3.530842 11 H 3.175185 2.194919 3.202624 2.931425 4.372025 12 C 3.736434 2.784424 3.744906 3.362587 4.840795 13 H 4.254511 3.059532 4.549757 3.247984 5.698969 14 C 3.429107 3.457403 2.915355 4.342560 3.488855 15 H 2.923396 3.369172 2.466135 4.228897 2.772610 16 H 4.508010 4.553482 3.947805 5.366862 4.340283 17 C 3.427480 2.909817 3.459131 3.481901 4.345743 18 H 4.506646 3.941546 4.555795 4.331777 5.371485 19 H 2.922381 2.461170 3.371528 2.765483 4.232395 20 C 4.595720 3.803541 4.193091 4.579658 5.195720 21 C 4.597606 4.193613 3.807005 5.195496 4.583467 22 H 5.555803 5.218185 4.619488 6.246524 5.255960 23 H 5.552959 4.615055 5.216764 5.250977 6.245970 6 7 8 9 10 6 C 0.000000 7 H 1.108301 0.000000 8 C 2.107530 2.647905 0.000000 9 H 2.632553 2.895560 1.105226 0.000000 10 C 2.883780 3.745604 1.418795 2.144252 0.000000 11 H 3.665144 4.489705 2.143802 2.378623 1.105723 12 C 2.737565 3.845443 2.880037 3.660278 2.097882 13 H 3.845878 4.953439 3.741263 4.483687 2.638082 14 C 1.481816 2.199950 2.754533 3.648798 3.118735 15 H 2.172170 2.544673 2.889450 3.833493 3.408060 16 H 2.046295 2.464507 3.782104 4.566182 4.182462 17 C 2.521272 3.516883 3.119834 4.112467 2.749391 18 H 3.222783 4.158698 4.183234 5.119383 3.775706 19 H 3.324835 4.235072 3.409722 4.492977 2.886033 20 C 2.401967 3.394238 2.991994 3.411480 2.648774 21 C 1.433174 2.190549 2.653461 2.903595 2.992678 22 H 2.165552 2.464904 3.447614 3.398536 3.941541 23 H 3.428518 4.342682 3.939778 4.201362 3.442070 11 12 13 14 15 11 H 0.000000 12 C 2.622481 0.000000 13 H 2.883058 1.108675 0.000000 14 C 4.112092 2.521659 3.517334 0.000000 15 H 4.492057 3.323543 4.234054 1.121545 0.000000 16 H 5.119512 3.225247 4.160782 1.125568 1.806658 17 C 3.643721 1.482329 2.200299 1.520056 2.184675 18 H 4.558931 2.047017 2.465017 2.170631 2.917001 19 H 3.829734 2.172301 2.544475 2.185034 2.312873 20 C 2.898400 1.433597 2.190963 2.867589 3.859864 21 C 3.413228 2.402264 3.394717 2.481747 3.429401 22 H 4.204544 3.428928 4.343147 3.373627 4.287011 23 H 3.391352 2.165972 2.465062 3.912178 4.933992 16 17 18 19 20 16 H 0.000000 17 C 2.171013 0.000000 18 H 2.266789 1.125498 0.000000 19 H 2.916290 1.121572 1.806670 0.000000 20 C 3.348374 2.481643 2.849801 3.429752 0.000000 21 C 2.851459 2.867185 3.345710 3.860535 1.357252 22 H 3.510298 3.911786 4.260705 4.934616 2.169495 23 H 4.263630 3.373330 3.508399 4.286872 1.097049 21 22 23 21 C 0.000000 22 H 1.097085 0.000000 23 H 2.169448 2.580987 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 8 0 2.128974 -0.000141 0.198695 2 6 0 1.413825 -1.143260 -0.196377 3 6 0 1.415749 1.143801 -0.197933 4 8 0 1.908555 -2.211655 0.126165 5 8 0 1.911849 2.211741 0.123920 6 6 0 -1.351632 1.369304 0.099208 7 1 0 -1.335080 2.477112 0.070605 8 6 0 0.299837 0.709997 -1.032006 9 1 0 0.196541 1.189569 -2.022392 10 6 0 0.298007 -0.708796 -1.030560 11 1 0 0.194969 -1.189053 -2.021196 12 6 0 -1.346373 -1.368249 0.092937 13 1 0 -1.327973 -2.476312 0.061024 14 6 0 -0.991743 0.758574 1.400465 15 1 0 -0.023512 1.154867 1.804622 16 1 0 -1.808989 1.130219 2.079356 17 6 0 -0.990381 -0.761479 1.397697 18 1 0 -1.808417 -1.136563 2.073623 19 1 0 -0.022375 -1.158005 1.802240 20 6 0 -2.328666 -0.677940 -0.690500 21 6 0 -2.330974 0.679306 -0.687416 22 1 0 -3.095112 1.291025 -1.182885 23 1 0 -3.090976 -1.289953 -1.188337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442407 0.8741328 0.6655523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4412066697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001356 -0.004228 -0.009751 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.360305797897E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9992 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 8 0.010948665 -0.000015032 0.021141783 2 6 0.023572540 -0.008133033 0.000913608 3 6 0.023208889 0.008066010 0.000804993 4 8 -0.001582905 -0.002630775 0.003940811 5 8 -0.001539671 0.002664506 0.003958005 6 6 0.032294154 -0.012581609 -0.034124668 7 1 0.005151057 -0.004628036 -0.003940013 8 6 -0.047201323 0.046938770 -0.000327656 9 1 -0.008018500 0.008131547 0.006911616 10 6 -0.047443095 -0.047139032 -0.000614573 11 1 -0.007876539 -0.007996611 0.007030273 12 6 0.032504600 0.012688152 -0.034078192 13 1 0.005047411 0.004834460 -0.003861295 14 6 -0.005329956 -0.000099177 0.008869926 15 1 0.000781547 -0.000006259 -0.002141563 16 1 0.000942863 -0.001864162 0.008366572 17 6 -0.005545923 -0.000049431 0.008844592 18 1 0.000922197 0.001814637 0.008359223 19 1 0.000745246 0.000068484 -0.002103013 20 6 -0.006849706 -0.012168227 0.009360226 21 6 -0.006736243 0.012097626 0.009310832 22 1 0.001008267 -0.001778603 -0.008314425 23 1 0.000996423 0.001785795 -0.008307062 ------------------------------------------------------------------- Cartesian Forces: Max 0.047443095 RMS 0.015722291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038997650 RMS 0.007362289 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 --- -0.04122 -0.00132 0.00218 0.00428 0.00924 Eigenvalues --- 0.01166 0.01333 0.01419 0.01854 0.02177 Eigenvalues --- 0.02313 0.02423 0.03020 0.03086 0.03391 Eigenvalues --- 0.03463 0.03658 0.03929 0.03937 0.04024 Eigenvalues --- 0.04318 0.04340 0.04663 0.04832 0.06780 Eigenvalues --- 0.06819 0.07479 0.07817 0.08121 0.08265 Eigenvalues --- 0.09062 0.10389 0.10893 0.10949 0.12550 Eigenvalues --- 0.13928 0.15424 0.17237 0.18473 0.29146 Eigenvalues --- 0.30999 0.32002 0.32302 0.32383 0.32862 Eigenvalues --- 0.32865 0.33046 0.34150 0.36333 0.36497 Eigenvalues --- 0.38568 0.39871 0.41219 0.42841 0.42958 Eigenvalues --- 0.43803 0.49059 0.53359 0.54570 0.68059 Eigenvalues --- 0.75892 1.19518 1.20755 Eigenvectors required to have negative eigenvalues: R8 R14 D39 D40 D34 1 -0.60809 -0.53147 -0.14056 -0.13896 0.13775 D73 D72 D65 D47 D42 1 0.12981 0.12974 -0.12259 -0.12031 0.11522 RFO step: Lambda0=2.824072982D-02 Lambda=-3.55479426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03476986 RMS(Int)= 0.00262975 Iteration 2 RMS(Cart)= 0.00395098 RMS(Int)= 0.00061762 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00061761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65521 0.01417 0.00000 -0.00085 -0.00130 2.65391 R2 2.65546 0.01426 0.00000 0.00962 0.00949 2.66495 R3 2.30691 0.00270 0.00000 0.00014 0.00014 2.30704 R4 2.75775 0.02989 0.00000 0.02549 0.02535 2.78310 R5 2.30686 0.00274 0.00000 0.00045 0.00045 2.30731 R6 2.75740 0.02967 0.00000 0.00660 0.00694 2.76434 R7 2.09439 -0.00444 0.00000 -0.00803 -0.00803 2.08635 R8 3.98265 -0.03889 0.00000 0.23065 0.23010 4.21276 R9 2.80023 0.01253 0.00000 -0.00433 -0.00415 2.79608 R10 2.70831 0.00280 0.00000 -0.03090 -0.03047 2.67784 R11 2.08857 -0.00191 0.00000 -0.01397 -0.01397 2.07461 R12 2.68113 0.03900 0.00000 0.00428 0.00424 2.68538 R13 2.08951 -0.00207 0.00000 -0.00537 -0.00537 2.08414 R14 3.96442 -0.03874 0.00000 -0.09095 -0.09065 3.87377 R15 2.09509 -0.00464 0.00000 -0.00337 -0.00337 2.09172 R16 2.80120 0.01246 0.00000 0.01085 0.01067 2.81186 R17 2.70911 0.00282 0.00000 -0.01350 -0.01350 2.69561 R18 2.11941 -0.00009 0.00000 0.00112 0.00112 2.12054 R19 2.12702 0.00375 0.00000 0.00427 0.00427 2.13128 R20 2.87249 -0.00157 0.00000 -0.00075 -0.00076 2.87173 R21 2.12688 0.00376 0.00000 0.00155 0.00155 2.12843 R22 2.11946 -0.00014 0.00000 0.00050 0.00050 2.11997 R23 2.56483 0.00911 0.00000 0.01739 0.01783 2.58266 R24 2.07312 0.00207 0.00000 0.00144 0.00144 2.07457 R25 2.07319 0.00206 0.00000 0.00263 0.00263 2.07582 A1 1.90139 0.00094 0.00000 -0.00564 -0.00586 1.89553 A2 2.01691 -0.00233 0.00000 0.00499 0.00492 2.02183 A3 1.88355 0.00586 0.00000 0.00858 0.00837 1.89192 A4 2.37669 -0.00296 0.00000 -0.01043 -0.01054 2.36615 A5 2.01694 -0.00241 0.00000 -0.00189 -0.00236 2.01458 A6 1.88334 0.00593 0.00000 0.00499 0.00545 1.88879 A7 2.37690 -0.00296 0.00000 0.00032 -0.00016 2.37673 A8 1.86204 -0.00450 0.00000 -0.03070 -0.03025 1.83179 A9 2.01640 -0.00097 0.00000 0.01394 0.01126 2.02766 A10 2.06834 0.00055 0.00000 0.02204 0.01882 2.08717 A11 1.72349 0.00395 0.00000 -0.03296 -0.03221 1.69127 A12 1.66117 -0.00042 0.00000 -0.05581 -0.05498 1.60619 A13 2.03703 0.00115 0.00000 0.03524 0.03284 2.06987 A14 1.77160 0.00559 0.00000 -0.02495 -0.02469 1.74691 A15 2.04283 0.00162 0.00000 0.03567 0.03262 2.07545 A16 1.87308 -0.00610 0.00000 0.00358 0.00263 1.87571 A17 1.84626 -0.00672 0.00000 -0.05829 -0.05668 1.78959 A18 1.88733 -0.00124 0.00000 -0.02941 -0.03005 1.85728 A19 2.02051 0.00658 0.00000 0.05442 0.05219 2.07270 A20 1.87267 -0.00611 0.00000 -0.00943 -0.00891 1.86375 A21 2.04212 0.00157 0.00000 0.01002 0.00934 2.05146 A22 1.77176 0.00569 0.00000 -0.00595 -0.00618 1.76558 A23 2.01922 0.00662 0.00000 0.03011 0.02988 2.04909 A24 1.89220 -0.00143 0.00000 0.01631 0.01622 1.90842 A25 1.84442 -0.00661 0.00000 -0.04571 -0.04552 1.79890 A26 1.86058 -0.00446 0.00000 -0.03894 -0.03924 1.82134 A27 1.72589 0.00397 0.00000 0.02592 0.02638 1.75227 A28 1.66398 -0.00041 0.00000 0.00687 0.00674 1.67073 A29 2.01580 -0.00100 0.00000 -0.00634 -0.00599 2.00981 A30 2.06792 0.00054 0.00000 0.00137 0.00161 2.06953 A31 2.03585 0.00116 0.00000 0.00991 0.00900 2.04485 A32 1.96112 -0.00258 0.00000 -0.00582 -0.00611 1.95501 A33 1.78978 0.00674 0.00000 0.01497 0.01512 1.80489 A34 1.99409 -0.00080 0.00000 0.00020 0.00045 1.99454 A35 1.86795 -0.00094 0.00000 -0.00557 -0.00552 1.86243 A36 1.93181 0.00001 0.00000 0.00117 0.00118 1.93300 A37 1.90915 -0.00204 0.00000 -0.00459 -0.00479 1.90436 A38 1.99404 -0.00082 0.00000 -0.00138 -0.00156 1.99248 A39 1.79020 0.00675 0.00000 0.02162 0.02147 1.81167 A40 1.96064 -0.00255 0.00000 -0.00844 -0.00819 1.95244 A41 1.90870 -0.00200 0.00000 -0.00426 -0.00424 1.90446 A42 1.93228 -0.00003 0.00000 -0.00138 -0.00143 1.93085 A43 1.86802 -0.00095 0.00000 -0.00485 -0.00483 1.86318 A44 2.07310 -0.00153 0.00000 -0.00089 -0.00102 2.07208 A45 2.04372 0.00507 0.00000 0.01940 0.01910 2.06281 A46 2.16243 -0.00320 0.00000 -0.01503 -0.01538 2.14705 A47 2.07320 -0.00152 0.00000 0.00217 0.00253 2.07573 A48 2.04361 0.00508 0.00000 0.01898 0.01853 2.06214 A49 2.16246 -0.00322 0.00000 -0.01818 -0.01866 2.14380 D1 -3.10417 0.00143 0.00000 0.00466 0.00510 -3.09907 D2 0.13599 -0.00303 0.00000 -0.02013 -0.02017 0.11581 D3 3.10338 -0.00139 0.00000 -0.02137 -0.02152 3.08186 D4 -0.13653 0.00301 0.00000 0.00653 0.00631 -0.13022 D5 -0.08205 0.00205 0.00000 0.02585 0.02607 -0.05597 D6 2.22072 0.00695 0.00000 0.06841 0.06877 2.28949 D7 -2.06555 0.00338 0.00000 0.01373 0.01395 -2.05160 D8 -3.09508 -0.00403 0.00000 -0.00826 -0.00820 -3.10328 D9 -0.79232 0.00088 0.00000 0.03429 0.03450 -0.75781 D10 1.20460 -0.00270 0.00000 -0.02038 -0.02032 1.18428 D11 2.06169 -0.00319 0.00000 -0.03170 -0.03180 2.02989 D12 -2.22213 -0.00693 0.00000 -0.10238 -0.10263 -2.32476 D13 0.08350 -0.00203 0.00000 0.01023 0.01064 0.09414 D14 -1.20815 0.00282 0.00000 0.00461 0.00447 -1.20368 D15 0.79122 -0.00093 0.00000 -0.06606 -0.06637 0.72485 D16 3.09685 0.00398 0.00000 0.04655 0.04691 -3.13943 D17 1.18741 0.00336 0.00000 0.00093 0.00055 1.18796 D18 -0.95350 0.00178 0.00000 -0.00280 -0.00294 -0.95644 D19 -3.12829 -0.00140 0.00000 -0.01660 -0.01679 3.13810 D20 -0.90857 0.00429 0.00000 0.01073 0.01104 -0.89753 D21 -3.04949 0.00272 0.00000 0.00700 0.00756 -3.04192 D22 1.05891 -0.00047 0.00000 -0.00681 -0.00629 1.05261 D23 -2.96937 0.00247 0.00000 -0.00700 -0.00726 -2.97663 D24 1.17290 0.00090 0.00000 -0.01073 -0.01074 1.16216 D25 -1.00189 -0.00229 0.00000 -0.02453 -0.02460 -1.02649 D26 -0.89686 0.00075 0.00000 0.04992 0.05006 -0.84680 D27 1.10289 0.00228 0.00000 0.04921 0.04931 1.15220 D28 -3.11654 0.00368 0.00000 0.05323 0.05337 -3.06316 D29 1.08051 -0.00256 0.00000 -0.00010 0.00014 1.08065 D30 3.08026 -0.00103 0.00000 -0.00081 -0.00061 3.07965 D31 -1.13917 0.00037 0.00000 0.00321 0.00345 -1.13572 D32 2.83195 -0.00062 0.00000 -0.07313 -0.07371 2.75823 D33 -1.45148 0.00091 0.00000 -0.07384 -0.07447 -1.52596 D34 0.61227 0.00231 0.00000 -0.06982 -0.07041 0.54187 D35 3.10481 -0.00300 0.00000 -0.06569 -0.06651 3.03830 D36 -0.12812 0.00077 0.00000 -0.03226 -0.03268 -0.16080 D37 1.14712 0.00240 0.00000 -0.00164 -0.00220 1.14492 D38 -2.08581 0.00618 0.00000 0.03179 0.03163 -2.05417 D39 -0.64198 -0.00210 0.00000 0.05855 0.05919 -0.58279 D40 2.40828 0.00167 0.00000 0.09198 0.09302 2.50130 D41 -0.00089 -0.00001 0.00000 -0.02208 -0.02228 -0.02317 D42 -2.31612 -0.00221 0.00000 -0.05341 -0.05377 -2.36989 D43 1.89989 0.00307 0.00000 -0.02599 -0.02636 1.87353 D44 -1.89952 -0.00308 0.00000 0.01773 0.01739 -1.88213 D45 2.06843 -0.00528 0.00000 -0.01360 -0.01410 2.05433 D46 0.00126 0.00000 0.00000 0.01382 0.01331 0.01457 D47 2.31686 0.00224 0.00000 0.07911 0.08022 2.39707 D48 0.00162 0.00004 0.00000 0.04779 0.04873 0.05035 D49 -2.06555 0.00532 0.00000 0.07521 0.07613 -1.98942 D50 -1.18790 -0.00338 0.00000 -0.01411 -0.01406 -1.20197 D51 0.90795 -0.00433 0.00000 -0.02359 -0.02355 0.88441 D52 2.96862 -0.00247 0.00000 -0.00692 -0.00723 2.96139 D53 3.12644 0.00140 0.00000 -0.00683 -0.00714 3.11930 D54 -1.06089 0.00045 0.00000 -0.01630 -0.01662 -1.07751 D55 0.99978 0.00230 0.00000 0.00037 -0.00030 0.99947 D56 0.95151 -0.00176 0.00000 -0.02489 -0.02454 0.92698 D57 3.04737 -0.00271 0.00000 -0.03436 -0.03402 3.01335 D58 -1.17515 -0.00086 0.00000 -0.01769 -0.01770 -1.19285 D59 1.14008 -0.00040 0.00000 0.02282 0.02302 1.16310 D60 -3.07964 0.00104 0.00000 0.03066 0.03080 -3.04884 D61 -1.07977 0.00257 0.00000 0.03333 0.03342 -1.04635 D62 3.11693 -0.00367 0.00000 -0.00991 -0.00979 3.10714 D63 -1.10279 -0.00223 0.00000 -0.00207 -0.00201 -1.10479 D64 0.89707 -0.00070 0.00000 0.00060 0.00062 0.89769 D65 -0.61559 -0.00237 0.00000 -0.00155 -0.00179 -0.61738 D66 1.44788 -0.00093 0.00000 0.00629 0.00599 1.45387 D67 -2.83544 0.00061 0.00000 0.00896 0.00861 -2.82683 D68 -1.14986 -0.00238 0.00000 -0.04831 -0.04866 -1.19852 D69 2.08326 -0.00618 0.00000 -0.08778 -0.08832 1.99494 D70 -3.10744 0.00298 0.00000 -0.00700 -0.00703 -3.11447 D71 0.12568 -0.00081 0.00000 -0.04646 -0.04669 0.07899 D72 0.64324 0.00216 0.00000 -0.01306 -0.01279 0.63045 D73 -2.40683 -0.00164 0.00000 -0.05253 -0.05245 -2.45928 D74 0.00225 0.00002 0.00000 0.04467 0.04421 0.04647 D75 -1.99243 -0.00659 0.00000 0.02134 0.02115 -1.97128 D76 2.23663 -0.00419 0.00000 0.03070 0.03047 2.26710 D77 -2.23243 0.00423 0.00000 0.05150 0.05122 -2.18121 D78 2.05607 -0.00238 0.00000 0.02818 0.02816 2.08423 D79 0.00195 0.00002 0.00000 0.03754 0.03747 0.03942 D80 1.99673 0.00662 0.00000 0.06042 0.06017 2.05690 D81 0.00204 0.00000 0.00000 0.03710 0.03712 0.03916 D82 -2.05208 0.00240 0.00000 0.04646 0.04643 -2.00565 D83 -0.00033 -0.00002 0.00000 -0.01983 -0.01968 -0.02001 D84 -3.04394 -0.00454 0.00000 -0.05786 -0.05733 -3.10126 D85 3.04307 0.00452 0.00000 0.02450 0.02399 3.06706 D86 -0.00053 0.00000 0.00000 -0.01354 -0.01366 -0.01420 Item Value Threshold Converged? Maximum Force 0.038998 0.000450 NO RMS Force 0.007362 0.000300 NO Maximum Displacement 0.145921 0.001800 NO RMS Displacement 0.035347 0.001200 NO Predicted change in Energy=-3.088423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.108587 -0.013411 0.226836 2 6 0 1.391851 -1.155229 -0.166674 3 6 0 1.408852 1.130073 -0.210840 4 8 0 1.859966 -2.225672 0.187525 5 8 0 1.892040 2.200311 0.123671 6 6 0 -1.427592 1.390998 0.161734 7 1 0 -1.379155 2.493157 0.118995 8 6 0 0.301162 0.691425 -1.059643 9 1 0 0.135191 1.197754 -2.019500 10 6 0 0.271085 -0.728790 -1.021682 11 1 0 0.128774 -1.259257 -1.978081 12 6 0 -1.335138 -1.344394 0.093314 13 1 0 -1.292879 -2.449572 0.048545 14 6 0 -1.008194 0.768171 1.436673 15 1 0 -0.026399 1.172713 1.799469 16 1 0 -1.792648 1.116300 2.168405 17 6 0 -0.988946 -0.751181 1.413282 18 1 0 -1.790773 -1.140892 2.101608 19 1 0 -0.011397 -1.140119 1.802700 20 6 0 -2.318264 -0.667012 -0.687320 21 6 0 -2.352319 0.698962 -0.659242 22 1 0 -3.103010 1.287307 -1.204190 23 1 0 -3.045025 -1.272167 -1.244814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404389 0.000000 3 C 1.410229 2.285792 0.000000 4 O 2.226535 1.220834 3.409285 0.000000 5 O 2.226679 3.405016 1.220974 4.426559 0.000000 6 C 3.805412 3.813185 2.872683 4.887637 3.417074 7 H 4.296377 4.590295 3.120861 5.723980 3.284281 8 C 2.327790 2.323172 1.462825 3.534792 2.491558 9 H 3.226025 3.247874 2.213153 4.423308 2.947003 10 C 2.333876 1.472754 2.325371 2.495472 3.538215 11 H 3.214568 2.210743 3.235837 2.936125 4.415324 12 C 3.694399 2.745878 3.707422 3.315753 4.793801 13 H 4.187676 2.988213 4.492269 3.163839 5.636555 14 C 3.433497 3.468487 2.947437 4.330105 3.490897 15 H 2.904863 3.361021 2.470446 4.207821 2.746755 16 H 4.501730 4.555598 3.988809 5.332378 4.351201 17 C 3.398039 2.885777 3.453451 3.434079 4.321398 18 H 4.471129 3.908248 4.554371 4.262436 5.351540 19 H 2.871786 2.418216 3.350407 2.699855 4.195317 20 C 4.567262 3.778146 4.165086 4.544489 5.158092 21 C 4.603509 4.207072 3.812261 5.197484 4.569638 22 H 5.558817 5.219789 4.622593 6.237710 5.248555 23 H 5.505445 4.567486 5.164966 5.198047 6.189141 6 7 8 9 10 6 C 0.000000 7 H 1.104051 0.000000 8 C 2.229294 2.731097 0.000000 9 H 2.690244 2.923094 1.097834 0.000000 10 C 2.963019 3.795443 1.421041 2.173863 0.000000 11 H 3.744988 4.555458 2.162963 2.457369 1.102881 12 C 2.737808 3.837890 2.855056 3.617785 2.049912 13 H 3.844598 4.943984 3.692547 4.429354 2.559777 14 C 1.479621 2.202150 2.819911 3.665652 3.149756 15 H 2.166371 2.529330 2.917782 3.822468 3.415129 16 H 2.058022 2.503356 3.871028 4.611046 4.223744 17 C 2.519467 3.514708 3.140199 4.104390 2.741757 18 H 3.210214 4.160108 4.210355 5.114893 3.765107 19 H 3.332406 4.231586 3.412515 4.482896 2.868122 20 C 2.397831 3.393927 2.974116 3.357305 2.611579 21 C 1.417052 2.184454 2.683531 2.878681 3.008669 22 H 2.164146 2.485271 3.458953 3.340463 3.934778 23 H 3.418612 4.337368 3.884192 4.100538 3.367734 11 12 13 14 15 11 H 0.000000 12 C 2.537906 0.000000 13 H 2.746845 1.106891 0.000000 14 C 4.130825 2.524764 3.515937 0.000000 15 H 4.495380 3.310527 4.217896 1.122139 0.000000 16 H 5.150581 3.251205 4.178399 1.127827 1.805251 17 C 3.606769 1.487973 2.199866 1.519654 2.185636 18 H 4.510270 2.069362 2.485077 2.167738 2.925247 19 H 3.785255 2.171639 2.536517 2.183839 2.312883 20 C 2.829279 1.426455 2.184132 2.878781 3.849851 21 C 3.424877 2.403394 3.396563 2.490848 3.417543 22 H 4.186685 3.425600 4.337071 3.410560 4.301236 23 H 3.257429 2.172445 2.475697 3.937262 4.935301 16 17 18 19 20 16 H 0.000000 17 C 2.168787 0.000000 18 H 2.258181 1.126319 0.000000 19 H 2.897934 1.121838 1.804307 0.000000 20 C 3.407586 2.487308 2.877660 3.427195 0.000000 21 C 2.912557 2.873509 3.364920 3.863068 1.366686 22 H 3.622249 3.933937 4.306555 4.948925 2.168488 23 H 4.350090 3.400641 3.576160 4.302055 1.097813 21 22 23 21 C 0.000000 22 H 1.098479 0.000000 23 H 2.169812 2.560453 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 8 0 2.126124 0.045090 0.203040 2 6 0 1.439598 -1.114987 -0.190931 3 6 0 1.394372 1.170018 -0.230343 4 8 0 1.937602 -2.173027 0.159755 5 8 0 1.849220 2.252313 0.105110 6 6 0 -1.447078 1.352999 0.150430 7 1 0 -1.428726 2.456152 0.109875 8 6 0 0.296677 0.703147 -1.077074 9 1 0 0.114365 1.206721 -2.035414 10 6 0 0.305308 -0.717436 -1.042015 11 1 0 0.174831 -1.249636 -1.999138 12 6 0 -1.280517 -1.378725 0.076017 13 1 0 -1.208365 -2.482253 0.028812 14 6 0 -1.007401 0.739219 1.422922 15 1 0 -0.035966 1.169560 1.783916 16 1 0 -1.799007 1.064416 2.157497 17 6 0 -0.946938 -0.778998 1.396288 18 1 0 -1.735981 -1.191751 2.085955 19 1 0 0.041887 -1.142012 1.782250 20 6 0 -2.283833 -0.726734 -0.700538 21 6 0 -2.354916 0.637750 -0.669500 22 1 0 -3.122816 1.206577 -1.211184 23 1 0 -2.995414 -1.350287 -1.257339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349715 0.8749758 0.6683509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1950477747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.001265 -0.001365 -0.011833 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.389127361469E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9992 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 8 0.005132586 0.000186194 0.015635168 2 6 0.016952575 -0.005049217 -0.000294024 3 6 0.015952280 0.004935212 -0.000767974 4 8 -0.001242558 -0.001710937 0.002538329 5 8 -0.001198119 0.001862283 0.002702800 6 6 0.025431374 -0.010425777 -0.027755505 7 1 0.003866104 -0.002408181 -0.002997337 8 6 -0.032000995 0.028825451 0.002261786 9 1 -0.007267852 0.006793675 0.005661871 10 6 -0.032386225 -0.029260788 0.001083984 11 1 -0.006307821 -0.006050124 0.005644348 12 6 0.024564390 0.010978989 -0.025916284 13 1 0.003641038 0.003037629 -0.002700205 14 6 -0.004658699 0.000061305 0.007095528 15 1 0.000782409 -0.000016704 -0.001917016 16 1 0.001596895 -0.001419311 0.005836925 17 6 -0.005454505 -0.000953127 0.006015703 18 1 0.001038913 0.001217436 0.005693624 19 1 0.000583337 0.000154765 -0.001524280 20 6 -0.006529880 -0.010789967 0.008955602 21 6 -0.006576131 0.009706877 0.008316496 22 1 0.002128754 -0.001209238 -0.006775178 23 1 0.001952131 0.001533556 -0.006794362 ------------------------------------------------------------------- Cartesian Forces: Max 0.032386225 RMS 0.011191674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030655554 RMS 0.005178260 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 --- -0.04297 0.00162 0.00400 0.00439 0.00930 Eigenvalues --- 0.01167 0.01332 0.01413 0.01854 0.02171 Eigenvalues --- 0.02308 0.02422 0.03013 0.03074 0.03381 Eigenvalues --- 0.03479 0.03654 0.03904 0.03946 0.04008 Eigenvalues --- 0.04300 0.04337 0.04636 0.04820 0.06754 Eigenvalues --- 0.06821 0.07467 0.07811 0.08118 0.08240 Eigenvalues --- 0.09030 0.10378 0.10851 0.10887 0.12516 Eigenvalues --- 0.13891 0.15372 0.17186 0.18427 0.29114 Eigenvalues --- 0.30990 0.32000 0.32302 0.32383 0.32864 Eigenvalues --- 0.32866 0.33054 0.34147 0.36330 0.36486 Eigenvalues --- 0.38556 0.39858 0.41165 0.42814 0.42960 Eigenvalues --- 0.43780 0.49053 0.53359 0.54564 0.68035 Eigenvalues --- 0.75863 1.19517 1.20754 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D39 D34 1 -0.58703 -0.54528 -0.14437 -0.14357 0.14088 D73 D72 D47 D65 D12 1 0.13270 0.12885 -0.12768 -0.12141 0.11873 RFO step: Lambda0=1.751078624D-02 Lambda=-2.46884124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.04766098 RMS(Int)= 0.00277588 Iteration 2 RMS(Cart)= 0.00251574 RMS(Int)= 0.00110533 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00110532 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65391 0.00858 0.00000 0.00355 0.00268 2.65659 R2 2.66495 0.00876 0.00000 0.00457 0.00371 2.66866 R3 2.30704 0.00176 0.00000 0.00045 0.00045 2.30750 R4 2.78310 0.01977 0.00000 0.02266 0.02296 2.80606 R5 2.30731 0.00190 0.00000 0.00082 0.00082 2.30813 R6 2.76434 0.01907 0.00000 0.02087 0.02120 2.78554 R7 2.08635 -0.00212 0.00000 -0.00345 -0.00345 2.08290 R8 4.21276 -0.03066 0.00000 0.09522 0.09508 4.30784 R9 2.79608 0.00882 0.00000 0.00574 0.00563 2.80171 R10 2.67784 0.00124 0.00000 -0.03877 -0.03862 2.63922 R11 2.07461 -0.00072 0.00000 -0.01220 -0.01220 2.06240 R12 2.68538 0.02437 0.00000 -0.00277 -0.00196 2.68342 R13 2.08414 -0.00117 0.00000 -0.01476 -0.01476 2.06938 R14 3.87377 -0.02832 0.00000 0.13259 0.13257 4.00634 R15 2.09172 -0.00278 0.00000 -0.00606 -0.00606 2.08566 R16 2.81186 0.00810 0.00000 0.00191 0.00192 2.81378 R17 2.69561 0.00108 0.00000 -0.04013 -0.03991 2.65570 R18 2.12054 0.00006 0.00000 0.00279 0.00279 2.12332 R19 2.13128 0.00224 0.00000 0.00200 0.00200 2.13328 R20 2.87173 -0.00098 0.00000 -0.00022 -0.00033 2.87140 R21 2.12843 0.00232 0.00000 0.00290 0.00290 2.13133 R22 2.11997 -0.00007 0.00000 0.00191 0.00191 2.12188 R23 2.58266 0.00714 0.00000 0.03056 0.03094 2.61361 R24 2.07457 0.00131 0.00000 0.00244 0.00244 2.07700 R25 2.07582 0.00126 0.00000 0.00231 0.00231 2.07814 A1 1.89553 0.00042 0.00000 -0.00843 -0.00890 1.88663 A2 2.02183 -0.00135 0.00000 0.00424 0.00338 2.02521 A3 1.89192 0.00388 0.00000 0.00957 0.00993 1.90185 A4 2.36615 -0.00220 0.00000 -0.00955 -0.01043 2.35572 A5 2.01458 -0.00160 0.00000 0.00218 0.00122 2.01580 A6 1.88879 0.00405 0.00000 0.01076 0.01111 1.89991 A7 2.37673 -0.00216 0.00000 -0.00851 -0.00949 2.36724 A8 1.83179 -0.00343 0.00000 -0.06377 -0.06372 1.76807 A9 2.02766 -0.00070 0.00000 0.00062 -0.00182 2.02584 A10 2.08717 0.00014 0.00000 0.01424 0.01057 2.09774 A11 1.69127 0.00283 0.00000 -0.00805 -0.00736 1.68391 A12 1.60619 -0.00009 0.00000 -0.03990 -0.03941 1.56678 A13 2.06987 0.00097 0.00000 0.03889 0.03729 2.10715 A14 1.74691 0.00350 0.00000 -0.03306 -0.03313 1.71378 A15 2.07545 0.00107 0.00000 0.03660 0.02978 2.10523 A16 1.87571 -0.00393 0.00000 -0.00331 -0.00391 1.87180 A17 1.78959 -0.00566 0.00000 -0.10739 -0.10522 1.68437 A18 1.85728 0.00004 0.00000 -0.00037 -0.00041 1.85686 A19 2.07270 0.00466 0.00000 0.07274 0.06943 2.14213 A20 1.86375 -0.00402 0.00000 -0.00290 -0.00344 1.86032 A21 2.05146 0.00100 0.00000 0.03391 0.02885 2.08031 A22 1.76558 0.00401 0.00000 -0.02510 -0.02553 1.74005 A23 2.04909 0.00492 0.00000 0.07602 0.07286 2.12196 A24 1.90842 -0.00111 0.00000 -0.02011 -0.02021 1.88821 A25 1.79890 -0.00500 0.00000 -0.08675 -0.08445 1.71445 A26 1.82134 -0.00293 0.00000 -0.05224 -0.05216 1.76917 A27 1.75227 0.00263 0.00000 -0.00568 -0.00506 1.74721 A28 1.67073 -0.00037 0.00000 -0.03999 -0.03943 1.63129 A29 2.00981 -0.00074 0.00000 0.00403 0.00226 2.01208 A30 2.06953 0.00012 0.00000 0.01558 0.01269 2.08222 A31 2.04485 0.00110 0.00000 0.03889 0.03768 2.08253 A32 1.95501 -0.00198 0.00000 -0.01641 -0.01636 1.93865 A33 1.80489 0.00507 0.00000 0.03507 0.03529 1.84019 A34 1.99454 -0.00078 0.00000 -0.00239 -0.00287 1.99167 A35 1.86243 -0.00070 0.00000 -0.00844 -0.00837 1.85406 A36 1.93300 -0.00006 0.00000 -0.00097 -0.00099 1.93200 A37 1.90436 -0.00123 0.00000 -0.00486 -0.00493 1.89942 A38 1.99248 -0.00073 0.00000 -0.00337 -0.00372 1.98876 A39 1.81167 0.00484 0.00000 0.02898 0.02899 1.84067 A40 1.95244 -0.00178 0.00000 -0.00961 -0.00949 1.94295 A41 1.90446 -0.00099 0.00000 -0.00097 -0.00091 1.90356 A42 1.93085 -0.00034 0.00000 -0.00497 -0.00508 1.92577 A43 1.86318 -0.00069 0.00000 -0.00820 -0.00819 1.85500 A44 2.07208 -0.00128 0.00000 -0.00134 -0.00200 2.07009 A45 2.06281 0.00352 0.00000 0.03081 0.02914 2.09195 A46 2.14705 -0.00205 0.00000 -0.02506 -0.02664 2.12041 A47 2.07573 -0.00134 0.00000 -0.00028 -0.00087 2.07486 A48 2.06214 0.00361 0.00000 0.03115 0.02969 2.09182 A49 2.14380 -0.00207 0.00000 -0.02629 -0.02769 2.11611 D1 -3.09907 0.00082 0.00000 0.00804 0.00866 -3.09041 D2 0.11581 -0.00270 0.00000 -0.03899 -0.03895 0.07686 D3 3.08186 -0.00062 0.00000 -0.00966 -0.01028 3.07158 D4 -0.13022 0.00265 0.00000 0.04039 0.04035 -0.08986 D5 -0.05597 0.00172 0.00000 0.02191 0.02205 -0.03393 D6 2.28949 0.00573 0.00000 0.16180 0.16205 2.45154 D7 -2.05160 0.00268 0.00000 0.05565 0.05568 -1.99592 D8 -3.10328 -0.00297 0.00000 -0.03978 -0.03962 3.14028 D9 -0.75781 0.00104 0.00000 0.10012 0.10038 -0.65744 D10 1.18428 -0.00201 0.00000 -0.00603 -0.00599 1.17829 D11 2.02989 -0.00152 0.00000 -0.04042 -0.04034 1.98955 D12 -2.32476 -0.00565 0.00000 -0.17747 -0.17804 -2.50280 D13 0.09414 -0.00176 0.00000 -0.02560 -0.02571 0.06843 D14 -1.20368 0.00289 0.00000 0.02588 0.02601 -1.17767 D15 0.72485 -0.00123 0.00000 -0.11116 -0.11169 0.61317 D16 -3.13943 0.00265 0.00000 0.04070 0.04064 -3.09879 D17 1.18796 0.00191 0.00000 0.00368 0.00370 1.19166 D18 -0.95644 0.00144 0.00000 0.01472 0.01355 -0.94288 D19 3.13810 -0.00099 0.00000 -0.01286 -0.01319 3.12492 D20 -0.89753 0.00260 0.00000 0.02454 0.02481 -0.87271 D21 -3.04192 0.00212 0.00000 0.03558 0.03466 -3.00726 D22 1.05261 -0.00030 0.00000 0.00800 0.00793 1.06054 D23 -2.97663 0.00132 0.00000 -0.00768 -0.00654 -2.98317 D24 1.16216 0.00085 0.00000 0.00336 0.00331 1.16547 D25 -1.02649 -0.00158 0.00000 -0.02422 -0.02343 -1.04992 D26 -0.84680 0.00049 0.00000 0.03657 0.03652 -0.81028 D27 1.15220 0.00159 0.00000 0.03879 0.03862 1.19082 D28 -3.06316 0.00296 0.00000 0.05420 0.05416 -3.00900 D29 1.08065 -0.00208 0.00000 -0.04162 -0.04135 1.03930 D30 3.07965 -0.00098 0.00000 -0.03940 -0.03925 3.04040 D31 -1.13572 0.00038 0.00000 -0.02399 -0.02371 -1.15942 D32 2.75823 -0.00042 0.00000 -0.08515 -0.08527 2.67297 D33 -1.52596 0.00068 0.00000 -0.08292 -0.08316 -1.60912 D34 0.54187 0.00204 0.00000 -0.06751 -0.06762 0.47425 D35 3.03830 -0.00261 0.00000 -0.05567 -0.05685 2.98145 D36 -0.16080 0.00101 0.00000 0.03004 0.03009 -0.13070 D37 1.14492 0.00144 0.00000 0.04020 0.03939 1.18431 D38 -2.05417 0.00505 0.00000 0.12591 0.12633 -1.92785 D39 -0.58279 -0.00187 0.00000 0.06692 0.06701 -0.51578 D40 2.50130 0.00174 0.00000 0.15263 0.15395 2.65526 D41 -0.02317 0.00013 0.00000 0.00253 0.00250 -0.02067 D42 -2.36989 -0.00180 0.00000 -0.11487 -0.11706 -2.48695 D43 1.87353 0.00234 0.00000 -0.03641 -0.03662 1.83692 D44 -1.88213 -0.00224 0.00000 0.04111 0.04126 -1.84087 D45 2.05433 -0.00418 0.00000 -0.07629 -0.07830 1.97603 D46 0.01457 -0.00004 0.00000 0.00217 0.00214 0.01671 D47 2.39707 0.00228 0.00000 0.13666 0.13865 2.53572 D48 0.05035 0.00034 0.00000 0.01927 0.01909 0.06943 D49 -1.98942 0.00448 0.00000 0.09773 0.09953 -1.88989 D50 -1.20197 -0.00210 0.00000 -0.01705 -0.01650 -1.21846 D51 0.88441 -0.00290 0.00000 -0.03350 -0.03330 0.85110 D52 2.96139 -0.00129 0.00000 -0.00492 -0.00532 2.95606 D53 3.11930 0.00095 0.00000 0.00497 0.00528 3.12458 D54 -1.07751 0.00015 0.00000 -0.01148 -0.01152 -1.08903 D55 0.99947 0.00176 0.00000 0.01710 0.01645 1.01593 D56 0.92698 -0.00130 0.00000 -0.02268 -0.02229 0.90469 D57 3.01335 -0.00211 0.00000 -0.03913 -0.03910 2.97425 D58 -1.19285 -0.00049 0.00000 -0.01055 -0.01112 -1.20397 D59 1.16310 -0.00088 0.00000 0.00939 0.00917 1.17227 D60 -3.04884 0.00065 0.00000 0.02515 0.02506 -3.02378 D61 -1.04635 0.00171 0.00000 0.02727 0.02712 -1.01924 D62 3.10714 -0.00308 0.00000 -0.05339 -0.05351 3.05364 D63 -1.10479 -0.00154 0.00000 -0.03763 -0.03762 -1.14241 D64 0.89769 -0.00048 0.00000 -0.03551 -0.03556 0.86213 D65 -0.61738 -0.00226 0.00000 0.04753 0.04746 -0.56992 D66 1.45387 -0.00072 0.00000 0.06330 0.06334 1.51721 D67 -2.82683 0.00034 0.00000 0.06542 0.06540 -2.76143 D68 -1.19852 -0.00092 0.00000 -0.03440 -0.03367 -1.23219 D69 1.99494 -0.00477 0.00000 -0.12569 -0.12616 1.86878 D70 -3.11447 0.00273 0.00000 0.04702 0.04805 -3.06642 D71 0.07899 -0.00113 0.00000 -0.04427 -0.04445 0.03454 D72 0.63045 0.00215 0.00000 -0.05390 -0.05392 0.57652 D73 -2.45928 -0.00170 0.00000 -0.14520 -0.14642 -2.60569 D74 0.04647 -0.00002 0.00000 0.00982 0.00969 0.05616 D75 -1.97128 -0.00496 0.00000 -0.02372 -0.02378 -1.99505 D76 2.26710 -0.00333 0.00000 -0.01026 -0.01038 2.25672 D77 -2.18121 0.00340 0.00000 0.03518 0.03516 -2.14605 D78 2.08423 -0.00154 0.00000 0.00163 0.00170 2.08593 D79 0.03942 0.00009 0.00000 0.01509 0.01509 0.05452 D80 2.05690 0.00503 0.00000 0.04896 0.04884 2.10575 D81 0.03916 0.00008 0.00000 0.01542 0.01538 0.05454 D82 -2.00565 0.00172 0.00000 0.02887 0.02877 -1.97687 D83 -0.02001 -0.00011 0.00000 -0.00336 -0.00327 -0.02328 D84 -3.10126 -0.00411 0.00000 -0.09534 -0.09347 3.08845 D85 3.06706 0.00411 0.00000 0.09441 0.09257 -3.12355 D86 -0.01420 0.00012 0.00000 0.00243 0.00237 -0.01183 Item Value Threshold Converged? Maximum Force 0.030656 0.000450 NO RMS Force 0.005178 0.000300 NO Maximum Displacement 0.203406 0.001800 NO RMS Displacement 0.047311 0.001200 NO Predicted change in Energy=-4.636863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.075654 -0.005141 0.268723 2 6 0 1.389935 -1.149918 -0.173505 3 6 0 1.389911 1.130911 -0.214425 4 8 0 1.831503 -2.221306 0.211423 5 8 0 1.830322 2.208072 0.156521 6 6 0 -1.456722 1.384452 0.184872 7 1 0 -1.352831 2.479568 0.115414 8 6 0 0.295213 0.687306 -1.096270 9 1 0 0.032427 1.260024 -1.987360 10 6 0 0.276390 -0.732172 -1.062572 11 1 0 0.056302 -1.324167 -1.957157 12 6 0 -1.373471 -1.344165 0.119842 13 1 0 -1.291911 -2.442915 0.054956 14 6 0 -0.995422 0.765125 1.450471 15 1 0 0.011099 1.163374 1.751840 16 1 0 -1.722707 1.116132 2.239289 17 6 0 -0.988054 -0.754218 1.431524 18 1 0 -1.751674 -1.135566 2.168757 19 1 0 0.006275 -1.144018 1.778161 20 6 0 -2.309309 -0.675079 -0.687315 21 6 0 -2.337664 0.707448 -0.661380 22 1 0 -3.017844 1.276325 -1.311828 23 1 0 -2.971657 -1.250596 -1.349211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405807 0.000000 3 C 1.412193 2.281196 0.000000 4 O 2.230310 1.221075 3.407889 0.000000 5 O 2.229594 3.402786 1.221408 4.429718 0.000000 6 C 3.796799 3.828175 2.885661 4.880023 3.388777 7 H 4.236956 4.558444 3.074135 5.678681 3.194975 8 C 2.347905 2.329228 1.474042 3.539812 2.497754 9 H 3.296260 3.307675 2.236678 4.493437 2.954225 10 C 2.353354 1.484902 2.330314 2.501792 3.542023 11 H 3.282096 2.233910 3.292877 2.942607 4.482354 12 C 3.702920 2.785713 3.724784 3.324097 4.783725 13 H 4.162804 2.986023 4.476267 3.135173 5.602708 14 C 3.379548 3.463324 2.931807 4.294824 3.426548 15 H 2.797758 3.310508 2.401744 4.140388 2.635528 16 H 4.423565 4.543687 3.963498 5.280449 4.260782 17 C 3.361478 2.896123 3.452185 3.404540 4.282994 18 H 4.420003 3.918686 4.548190 4.224824 5.297141 19 H 2.803172 2.392394 3.325681 2.635654 4.146489 20 C 4.537701 3.764821 4.143605 4.510529 5.114799 21 C 4.566208 4.193188 3.778082 5.169269 4.504768 22 H 5.484890 5.158580 4.544639 6.170080 5.150623 23 H 5.444650 4.518396 5.097312 5.142781 6.106440 6 7 8 9 10 6 C 0.000000 7 H 1.102223 0.000000 8 C 2.279608 2.719639 0.000000 9 H 2.636596 2.797836 1.091377 0.000000 10 C 3.006641 3.789101 1.420002 2.209886 0.000000 11 H 3.770166 4.555174 2.200961 2.584478 1.095071 12 C 2.730662 3.823791 2.896603 3.632995 2.120066 13 H 3.833116 4.923231 3.693584 4.431329 2.575864 14 C 1.482601 2.202143 2.856166 3.622165 3.189794 15 H 2.158417 2.504109 2.901567 3.740510 3.403584 16 H 2.088869 2.550805 3.921969 4.578838 4.279591 17 C 2.519465 3.510353 3.180331 4.097233 2.796394 18 H 3.220759 4.176660 4.262981 5.118122 3.836307 19 H 3.327476 4.212158 3.420466 4.467577 2.883113 20 C 2.393593 3.392790 2.967638 3.304311 2.613411 21 C 1.396615 2.171109 2.668628 2.771442 3.011102 22 H 2.165387 2.501416 3.371907 3.124222 3.866285 23 H 3.404690 4.322019 3.806820 3.966732 3.301626 11 12 13 14 15 11 H 0.000000 12 C 2.521622 0.000000 13 H 2.667934 1.103682 0.000000 14 C 4.133182 2.522419 3.510967 0.000000 15 H 4.466158 3.296696 4.193157 1.123615 0.000000 16 H 5.170115 3.266050 4.198060 1.128886 1.801644 17 C 3.591474 1.488991 2.199765 1.519479 2.185879 18 H 4.508604 2.093944 2.527587 2.168059 2.926826 19 H 3.739994 2.166513 2.518304 2.180735 2.307547 20 C 2.762233 1.405337 2.170555 2.893202 3.835842 21 C 3.396700 2.397727 3.395810 2.502969 3.398262 22 H 4.077914 3.408902 4.322000 3.461475 4.309677 23 H 3.089263 2.172802 2.492961 3.975783 4.933619 16 17 18 19 20 16 H 0.000000 17 C 2.165735 0.000000 18 H 2.252989 1.127854 0.000000 19 H 2.882759 1.122850 1.800839 0.000000 20 C 3.481027 2.498291 2.946210 3.414734 0.000000 21 C 2.993171 2.887588 3.427792 3.856597 1.383062 22 H 3.783315 3.971037 4.419828 4.954936 2.167952 23 H 4.476450 3.451602 3.725276 4.319709 1.099104 21 22 23 21 C 0.000000 22 H 1.099704 0.000000 23 H 2.170022 2.527620 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 8 0 2.106921 0.058260 0.218955 2 6 0 1.450685 -1.106399 -0.216032 3 6 0 1.381745 1.173419 -0.255208 4 8 0 1.928714 -2.164210 0.162846 5 8 0 1.793988 2.263159 0.111343 6 6 0 -1.466301 1.341253 0.177812 7 1 0 -1.396142 2.439022 0.107970 8 6 0 0.290515 0.697521 -1.124425 9 1 0 0.000162 1.262460 -2.011918 10 6 0 0.314688 -0.721896 -1.091591 11 1 0 0.101916 -1.319863 -1.983971 12 6 0 -1.301993 -1.383610 0.109723 13 1 0 -1.188275 -2.479391 0.043041 14 6 0 -0.971717 0.735531 1.437412 15 1 0 0.025889 1.163683 1.727199 16 1 0 -1.699843 1.064230 2.235016 17 6 0 -0.918991 -0.782899 1.417220 18 1 0 -1.662068 -1.187294 2.163112 19 1 0 0.090609 -1.142825 1.751813 20 6 0 -2.266949 -0.742580 -0.685836 21 6 0 -2.336463 0.638463 -0.658513 22 1 0 -3.041037 1.186937 -1.300463 23 1 0 -2.919499 -1.337444 -1.340316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206723 0.8815608 0.6760662 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3257689706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000468 -0.003205 -0.002544 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.444617481447E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000268453 0.000373891 0.006652613 2 6 0.005618129 -0.003148483 0.000085636 3 6 0.006372007 0.003260140 0.000288276 4 8 -0.000273380 -0.000300936 0.000138995 5 8 -0.000285242 0.000287352 0.000025249 6 6 0.009337314 -0.004820035 -0.015124424 7 1 0.001720432 -0.000790510 -0.001200943 8 6 -0.007859247 -0.002731929 0.000310994 9 1 -0.005989767 0.004324121 0.004066232 10 6 -0.003911179 0.003951622 -0.002941224 11 1 -0.005851131 -0.004118194 0.003818190 12 6 0.002771337 0.003538140 -0.010618353 13 1 0.002851388 0.000937619 -0.001726692 14 6 -0.003848410 0.000743094 0.003798032 15 1 0.000132080 -0.000305230 -0.000696690 16 1 0.001341246 -0.000478670 0.001899949 17 6 -0.003095590 -0.000665251 0.002100228 18 1 0.000952368 0.000695184 0.001946820 19 1 0.000207123 -0.000059649 -0.000833078 20 6 -0.001671650 -0.013681523 0.007877952 21 6 -0.003107691 0.012721757 0.007363385 22 1 0.002476290 -0.000472376 -0.003578107 23 1 0.002382027 0.000739866 -0.003653041 ------------------------------------------------------------------- Cartesian Forces: Max 0.015124424 RMS 0.004576859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010901755 RMS 0.002032185 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05614 0.00171 0.00366 0.00430 0.00950 Eigenvalues --- 0.01166 0.01330 0.01488 0.01876 0.02130 Eigenvalues --- 0.02295 0.02410 0.03009 0.03033 0.03384 Eigenvalues --- 0.03482 0.03712 0.03875 0.03954 0.03982 Eigenvalues --- 0.04292 0.04406 0.04585 0.04773 0.06711 Eigenvalues --- 0.06794 0.07426 0.07852 0.08112 0.08350 Eigenvalues --- 0.08965 0.10404 0.10617 0.10719 0.12428 Eigenvalues --- 0.13802 0.15238 0.17042 0.18332 0.29048 Eigenvalues --- 0.30964 0.31996 0.32302 0.32384 0.32858 Eigenvalues --- 0.32864 0.33056 0.34138 0.36321 0.36459 Eigenvalues --- 0.38531 0.39821 0.41019 0.42753 0.42836 Eigenvalues --- 0.43728 0.49035 0.53187 0.54525 0.67981 Eigenvalues --- 0.75796 1.19515 1.20751 Eigenvectors required to have negative eigenvalues: R14 R8 D40 D73 D47 1 0.56508 0.55898 0.14339 -0.13844 0.13831 D39 D12 D34 D42 D72 1 0.13339 -0.13310 -0.12911 -0.12896 -0.12495 RFO step: Lambda0=7.025101946D-04 Lambda=-9.77343059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.04672755 RMS(Int)= 0.00182346 Iteration 2 RMS(Cart)= 0.00169237 RMS(Int)= 0.00065783 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00065783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 0.00220 0.00000 0.00763 0.00732 2.66391 R2 2.66866 0.00180 0.00000 -0.00372 -0.00421 2.66445 R3 2.30750 0.00021 0.00000 -0.00096 -0.00096 2.30653 R4 2.80606 0.00676 0.00000 0.00334 0.00360 2.80966 R5 2.30813 0.00016 0.00000 -0.00119 -0.00119 2.30693 R6 2.78554 0.00721 0.00000 0.02003 0.02005 2.80559 R7 2.08290 -0.00055 0.00000 0.00096 0.00096 2.08386 R8 4.30784 -0.01090 0.00000 -0.18804 -0.18801 4.11982 R9 2.80171 0.00357 0.00000 0.01373 0.01364 2.81535 R10 2.63922 -0.00362 0.00000 -0.00861 -0.00841 2.63081 R11 2.06240 0.00039 0.00000 0.00258 0.00258 2.06499 R12 2.68342 0.00106 0.00000 -0.02049 -0.02058 2.66284 R13 2.06938 0.00028 0.00000 -0.00508 -0.00508 2.06430 R14 4.00634 -0.00695 0.00000 0.11645 0.11607 4.12242 R15 2.08566 -0.00062 0.00000 -0.00329 -0.00329 2.08236 R16 2.81378 0.00280 0.00000 -0.00102 -0.00088 2.81290 R17 2.65570 -0.00463 0.00000 -0.02632 -0.02602 2.62969 R18 2.12332 -0.00018 0.00000 0.00039 0.00039 2.12371 R19 2.13328 0.00031 0.00000 -0.00458 -0.00458 2.12870 R20 2.87140 0.00063 0.00000 0.00318 0.00324 2.87464 R21 2.13133 0.00039 0.00000 -0.00131 -0.00131 2.13003 R22 2.12188 -0.00005 0.00000 0.00087 0.00087 2.12275 R23 2.61361 0.00900 0.00000 0.02657 0.02710 2.64071 R24 2.07700 0.00038 0.00000 0.00001 0.00001 2.07701 R25 2.07814 0.00034 0.00000 -0.00121 -0.00121 2.07693 A1 1.88663 -0.00094 0.00000 -0.00174 -0.00243 1.88419 A2 2.02521 -0.00029 0.00000 0.00097 0.00079 2.02600 A3 1.90185 0.00122 0.00000 -0.00041 -0.00025 1.90161 A4 2.35572 -0.00089 0.00000 0.00000 -0.00018 2.35554 A5 2.01580 -0.00018 0.00000 0.00866 0.00865 2.02445 A6 1.89991 0.00111 0.00000 0.00161 0.00140 1.90131 A7 2.36724 -0.00091 0.00000 -0.00980 -0.00981 2.35743 A8 1.76807 -0.00136 0.00000 -0.04342 -0.04367 1.72440 A9 2.02584 0.00002 0.00000 -0.00326 -0.00269 2.02315 A10 2.09774 -0.00023 0.00000 0.00198 0.00193 2.09967 A11 1.68391 0.00148 0.00000 0.04378 0.04428 1.72819 A12 1.56678 -0.00025 0.00000 0.01043 0.01037 1.57715 A13 2.10715 0.00027 0.00000 -0.00250 -0.00317 2.10398 A14 1.71378 0.00104 0.00000 0.02563 0.02528 1.73906 A15 2.10523 -0.00028 0.00000 -0.00390 -0.00473 2.10050 A16 1.87180 -0.00060 0.00000 -0.00134 -0.00173 1.87007 A17 1.68437 -0.00398 0.00000 -0.09980 -0.09929 1.58508 A18 1.85686 0.00111 0.00000 0.02826 0.02794 1.88481 A19 2.14213 0.00215 0.00000 0.03797 0.03767 2.17980 A20 1.86032 -0.00066 0.00000 0.00694 0.00645 1.86677 A21 2.08031 -0.00007 0.00000 0.01089 0.00791 2.08822 A22 1.74005 0.00110 0.00000 0.01449 0.01478 1.75483 A23 2.12196 0.00245 0.00000 0.05755 0.05437 2.17633 A24 1.88821 0.00035 0.00000 -0.01861 -0.01881 1.86940 A25 1.71445 -0.00372 0.00000 -0.09946 -0.09772 1.61673 A26 1.76917 -0.00096 0.00000 -0.03030 -0.03010 1.73908 A27 1.74721 0.00085 0.00000 -0.00784 -0.00782 1.73939 A28 1.63129 -0.00079 0.00000 -0.04146 -0.04100 1.59029 A29 2.01208 0.00004 0.00000 0.00918 0.00813 2.02021 A30 2.08222 -0.00023 0.00000 0.01466 0.01281 2.09503 A31 2.08253 0.00064 0.00000 0.01498 0.01421 2.09674 A32 1.93865 -0.00074 0.00000 -0.01388 -0.01402 1.92463 A33 1.84019 0.00220 0.00000 0.02909 0.02893 1.86912 A34 1.99167 -0.00050 0.00000 -0.00504 -0.00497 1.98670 A35 1.85406 -0.00038 0.00000 -0.00267 -0.00250 1.85156 A36 1.93200 -0.00056 0.00000 -0.00945 -0.00976 1.92224 A37 1.89942 0.00014 0.00000 0.00456 0.00440 1.90382 A38 1.98876 -0.00020 0.00000 -0.00273 -0.00230 1.98646 A39 1.84067 0.00178 0.00000 0.01761 0.01754 1.85821 A40 1.94295 -0.00072 0.00000 -0.00963 -0.00994 1.93301 A41 1.90356 0.00020 0.00000 0.00404 0.00385 1.90741 A42 1.92577 -0.00068 0.00000 -0.00698 -0.00722 1.91855 A43 1.85500 -0.00024 0.00000 -0.00066 -0.00052 1.85447 A44 2.07009 -0.00072 0.00000 -0.00350 -0.00330 2.06679 A45 2.09195 0.00120 0.00000 0.01559 0.01391 2.10586 A46 2.12041 -0.00058 0.00000 -0.01509 -0.01665 2.10376 A47 2.07486 -0.00083 0.00000 -0.00629 -0.00621 2.06865 A48 2.09182 0.00122 0.00000 0.01512 0.01346 2.10529 A49 2.11611 -0.00046 0.00000 -0.01101 -0.01252 2.10359 D1 -3.09041 -0.00006 0.00000 -0.01945 -0.01983 -3.11024 D2 0.07686 -0.00137 0.00000 -0.03759 -0.03775 0.03911 D3 3.07158 0.00027 0.00000 0.03556 0.03522 3.10680 D4 -0.08986 0.00155 0.00000 0.05437 0.05444 -0.03542 D5 -0.03393 0.00068 0.00000 0.00612 0.00603 -0.02789 D6 2.45154 0.00384 0.00000 0.12443 0.12322 2.57475 D7 -1.99592 0.00007 0.00000 0.01854 0.01865 -1.97727 D8 3.14028 -0.00102 0.00000 -0.01694 -0.01673 3.12355 D9 -0.65744 0.00214 0.00000 0.10137 0.10045 -0.55698 D10 1.17829 -0.00162 0.00000 -0.00452 -0.00412 1.17418 D11 1.98955 0.00038 0.00000 -0.01022 -0.01071 1.97884 D12 -2.50280 -0.00379 0.00000 -0.11423 -0.11423 -2.61703 D13 0.06843 -0.00106 0.00000 -0.05022 -0.05049 0.01794 D14 -1.17767 0.00205 0.00000 0.01443 0.01411 -1.16356 D15 0.61317 -0.00212 0.00000 -0.08957 -0.08941 0.52376 D16 -3.09879 0.00060 0.00000 -0.02557 -0.02567 -3.12446 D17 1.19166 -0.00031 0.00000 -0.02137 -0.02188 1.16979 D18 -0.94288 0.00071 0.00000 0.00107 0.00088 -0.94201 D19 3.12492 -0.00027 0.00000 -0.00585 -0.00576 3.11916 D20 -0.87271 -0.00043 0.00000 -0.02030 -0.02030 -0.89302 D21 -3.00726 0.00059 0.00000 0.00214 0.00245 -3.00481 D22 1.06054 -0.00039 0.00000 -0.00478 -0.00419 1.05635 D23 -2.98317 -0.00076 0.00000 -0.02191 -0.02243 -3.00559 D24 1.16547 0.00026 0.00000 0.00053 0.00033 1.16580 D25 -1.04992 -0.00072 0.00000 -0.00639 -0.00631 -1.05623 D26 -0.81028 0.00003 0.00000 -0.00961 -0.00956 -0.81984 D27 1.19082 0.00044 0.00000 -0.00341 -0.00353 1.18729 D28 -3.00900 0.00180 0.00000 0.01881 0.01873 -2.99027 D29 1.03930 -0.00072 0.00000 -0.03638 -0.03632 1.00298 D30 3.04040 -0.00031 0.00000 -0.03017 -0.03029 3.01011 D31 -1.15942 0.00105 0.00000 -0.00795 -0.00803 -1.16745 D32 2.67297 -0.00008 0.00000 0.00188 0.00212 2.67509 D33 -1.60912 0.00033 0.00000 0.00808 0.00815 -1.60097 D34 0.47425 0.00169 0.00000 0.03030 0.03042 0.50466 D35 2.98145 -0.00173 0.00000 -0.01309 -0.01315 2.96830 D36 -0.13070 0.00109 0.00000 0.07065 0.07091 -0.05980 D37 1.18431 0.00003 0.00000 0.03099 0.03127 1.21558 D38 -1.92785 0.00285 0.00000 0.11473 0.11533 -1.81252 D39 -0.51578 -0.00156 0.00000 -0.02611 -0.02630 -0.54207 D40 2.65526 0.00125 0.00000 0.05763 0.05776 2.71302 D41 -0.02067 0.00027 0.00000 0.02649 0.02656 0.00590 D42 -2.48695 -0.00178 0.00000 -0.07312 -0.07533 -2.56228 D43 1.83692 0.00137 0.00000 0.03825 0.03822 1.87514 D44 -1.84087 -0.00110 0.00000 -0.01274 -0.01248 -1.85336 D45 1.97603 -0.00315 0.00000 -0.11236 -0.11438 1.86165 D46 0.01671 0.00000 0.00000 -0.00099 -0.00082 0.01589 D47 2.53572 0.00206 0.00000 0.07491 0.07599 2.61171 D48 0.06943 0.00001 0.00000 -0.02471 -0.02590 0.04353 D49 -1.88989 0.00316 0.00000 0.08666 0.08765 -1.80224 D50 -1.21846 0.00020 0.00000 0.01820 0.01863 -1.19983 D51 0.85110 0.00022 0.00000 0.01597 0.01587 0.86697 D52 2.95606 0.00084 0.00000 0.01996 0.01999 2.97606 D53 3.12458 0.00036 0.00000 0.01030 0.01142 3.13601 D54 -1.08903 0.00038 0.00000 0.00807 0.00866 -1.08038 D55 1.01593 0.00099 0.00000 0.01206 0.01279 1.02871 D56 0.90469 -0.00064 0.00000 0.00480 0.00405 0.90874 D57 2.97425 -0.00062 0.00000 0.00257 0.00129 2.97554 D58 -1.20397 0.00000 0.00000 0.00656 0.00541 -1.19856 D59 1.17227 -0.00167 0.00000 -0.03609 -0.03603 1.13624 D60 -3.02378 -0.00035 0.00000 -0.02089 -0.02074 -3.04452 D61 -1.01924 0.00000 0.00000 -0.01651 -0.01649 -1.03573 D62 3.05364 -0.00230 0.00000 -0.07237 -0.07246 2.98118 D63 -1.14241 -0.00098 0.00000 -0.05717 -0.05716 -1.19958 D64 0.86213 -0.00063 0.00000 -0.05279 -0.05291 0.80922 D65 -0.56992 -0.00142 0.00000 0.01339 0.01339 -0.55653 D66 1.51721 -0.00011 0.00000 0.02859 0.02869 1.54590 D67 -2.76143 0.00025 0.00000 0.03297 0.03293 -2.72850 D68 -1.23219 0.00074 0.00000 0.02141 0.02162 -1.21057 D69 1.86878 -0.00224 0.00000 -0.06173 -0.06193 1.80685 D70 -3.06642 0.00239 0.00000 0.07840 0.07882 -2.98760 D71 0.03454 -0.00059 0.00000 -0.00474 -0.00473 0.02981 D72 0.57652 0.00139 0.00000 -0.00931 -0.00944 0.56708 D73 -2.60569 -0.00159 0.00000 -0.09245 -0.09300 -2.69869 D74 0.05616 -0.00033 0.00000 -0.02576 -0.02555 0.03061 D75 -1.99505 -0.00257 0.00000 -0.04898 -0.04890 -2.04396 D76 2.25672 -0.00201 0.00000 -0.04657 -0.04640 2.21032 D77 -2.14605 0.00154 0.00000 0.00490 0.00494 -2.14110 D78 2.08593 -0.00071 0.00000 -0.01832 -0.01841 2.06752 D79 0.05452 -0.00014 0.00000 -0.01592 -0.01591 0.03861 D80 2.10575 0.00223 0.00000 0.01081 0.01092 2.11667 D81 0.05454 -0.00001 0.00000 -0.01241 -0.01243 0.04210 D82 -1.97687 0.00055 0.00000 -0.01001 -0.00993 -1.98680 D83 -0.02328 0.00008 0.00000 0.01751 0.01766 -0.00562 D84 3.08845 -0.00275 0.00000 -0.06698 -0.06586 3.02259 D85 -3.12355 0.00307 0.00000 0.10131 0.10037 -3.02319 D86 -0.01183 0.00024 0.00000 0.01683 0.01685 0.00502 Item Value Threshold Converged? Maximum Force 0.010902 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.229829 0.001800 NO RMS Displacement 0.046902 0.001200 NO Predicted change in Energy=-5.733117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.079316 0.018394 0.261457 2 6 0 1.408533 -1.130543 -0.204576 3 6 0 1.390174 1.149833 -0.221183 4 8 0 1.865479 -2.202740 0.157878 5 8 0 1.829093 2.233575 0.129744 6 6 0 -1.411182 1.361518 0.164581 7 1 0 -1.265156 2.450894 0.075433 8 6 0 0.258845 0.698962 -1.070303 9 1 0 -0.089193 1.318106 -1.900736 10 6 0 0.271577 -0.710085 -1.065476 11 1 0 -0.029465 -1.337499 -1.907511 12 6 0 -1.415296 -1.362940 0.154004 13 1 0 -1.292712 -2.454752 0.069217 14 6 0 -0.999065 0.753178 1.460589 15 1 0 0.019316 1.123646 1.758285 16 1 0 -1.711397 1.133259 2.246105 17 6 0 -1.023778 -0.767814 1.460999 18 1 0 -1.780099 -1.127660 2.215309 19 1 0 -0.029253 -1.166744 1.798055 20 6 0 -2.309699 -0.695776 -0.677503 21 6 0 -2.304914 0.701617 -0.674406 22 1 0 -2.915208 1.263571 -1.395299 23 1 0 -2.920148 -1.250525 -1.403892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409679 0.000000 3 C 1.409968 2.280510 0.000000 4 O 2.233806 1.220565 3.407248 0.000000 5 O 2.233156 3.406748 1.220777 4.436553 0.000000 6 C 3.741248 3.781195 2.835705 4.841537 3.355753 7 H 4.139704 4.478137 2.971788 5.609277 3.102347 8 C 2.356029 2.327736 1.484653 3.536888 2.502165 9 H 3.326674 3.334070 2.244491 4.522719 2.939515 10 C 2.357828 1.486809 2.328816 2.503026 3.538296 11 H 3.315091 2.238449 3.323537 2.933477 4.511897 12 C 3.759247 2.855976 3.784898 3.386556 4.843714 13 H 4.186165 3.020797 4.502804 3.169470 5.632916 14 C 3.384414 3.481051 2.948586 4.317421 3.458497 15 H 2.775910 3.296076 2.407952 4.127282 2.675702 16 H 4.421680 4.567779 3.963273 5.318235 4.269046 17 C 3.418511 2.970160 3.512018 3.479216 4.349649 18 H 4.475049 4.002903 4.601533 4.321928 5.354788 19 H 2.865615 2.465577 3.385059 2.711730 4.218872 20 C 4.544792 3.773318 4.159755 4.516737 5.134427 21 C 4.534766 4.167402 3.749665 5.149773 4.481469 22 H 5.407456 5.083733 4.464057 6.105952 5.076914 23 H 5.420165 4.493354 5.073401 5.123287 6.086566 6 7 8 9 10 6 C 0.000000 7 H 1.102729 0.000000 8 C 2.180117 2.589316 0.000000 9 H 2.452565 2.563463 1.092743 0.000000 10 C 2.938751 3.695269 1.409113 2.222919 0.000000 11 H 3.672520 4.450947 2.220634 2.656285 1.092382 12 C 2.724481 3.817597 2.924571 3.628844 2.181489 13 H 3.819299 4.905728 3.694827 4.423079 2.603535 14 C 1.489817 2.207193 2.826782 3.527820 3.183815 15 H 2.154716 2.498690 2.870304 3.665791 3.376364 16 H 2.115413 2.578199 3.881885 4.456681 4.277462 17 C 2.522863 3.512569 3.194377 4.065191 2.839781 18 H 3.246166 4.201225 4.276575 5.077673 3.891953 19 H 3.312110 4.193112 3.433852 4.456358 2.915278 20 C 2.397685 3.399928 2.949068 3.237694 2.610310 21 C 1.392166 2.168715 2.594148 2.606408 2.963806 22 H 2.169082 2.509076 3.240219 2.871377 3.762938 23 H 3.399979 4.316005 3.744032 3.854741 3.254798 11 12 13 14 15 11 H 0.000000 12 C 2.484154 0.000000 13 H 2.598366 1.101939 0.000000 14 C 4.081074 2.521581 3.508983 0.000000 15 H 4.415618 3.288607 4.168848 1.123819 0.000000 16 H 5.117233 3.270409 4.217578 1.126461 1.798174 17 C 3.558098 1.488522 2.203439 1.521193 2.180377 18 H 4.484017 2.106518 2.569909 2.171905 2.918072 19 H 3.709498 2.159285 2.498834 2.177274 2.291250 20 C 2.669120 1.391570 2.164683 2.896320 3.829839 21 C 3.294877 2.395846 3.397086 2.503219 3.390891 22 H 3.918603 3.398328 4.313146 3.476809 4.310001 23 H 2.935515 2.168930 2.503750 3.988814 4.927119 16 17 18 19 20 16 H 0.000000 17 C 2.168708 0.000000 18 H 2.262173 1.127162 0.000000 19 H 2.884506 1.123312 1.800303 0.000000 20 C 3.500117 2.496392 2.972434 3.398622 0.000000 21 C 3.011306 2.891452 3.460078 3.844797 1.397404 22 H 3.837443 3.982772 4.476935 4.942942 2.172766 23 H 4.523935 3.469414 3.796502 4.314714 1.099107 21 22 23 21 C 0.000000 22 H 1.099063 0.000000 23 H 2.172906 2.514115 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 8 0 2.107881 0.003749 0.236511 2 6 0 1.430927 -1.138888 -0.236044 3 6 0 1.422743 1.141607 -0.236642 4 8 0 1.883872 -2.215628 0.117865 5 8 0 1.867288 2.220893 0.120874 6 6 0 -1.376774 1.363079 0.156903 7 1 0 -1.226071 2.452392 0.075055 8 6 0 0.287523 0.701754 -1.086348 9 1 0 -0.059583 1.328251 -1.911640 10 6 0 0.293957 -0.707335 -1.091416 11 1 0 -0.011761 -1.327481 -1.937143 12 6 0 -1.393110 -1.361192 0.127260 13 1 0 -1.275605 -2.452919 0.034556 14 6 0 -0.964508 0.743835 1.447689 15 1 0 0.056180 1.107659 1.745677 16 1 0 -1.673385 1.121574 2.237449 17 6 0 -0.996030 -0.776997 1.437505 18 1 0 -1.752278 -1.138745 2.190979 19 1 0 -0.002555 -1.182714 1.769518 20 6 0 -2.286362 -0.684230 -0.697538 21 6 0 -2.275313 0.713071 -0.684669 22 1 0 -2.884685 1.282784 -1.400233 23 1 0 -2.900901 -1.231143 -1.426417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166256 0.8800122 0.6752873 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2759385639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.004008 0.002327 0.014893 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494530632163E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000738278 -0.000052263 0.002528369 2 6 0.001188941 -0.000678673 0.000800834 3 6 0.001906097 0.000757196 0.001364075 4 8 0.000073396 0.000175258 -0.000097489 5 8 0.000146242 -0.000073083 -0.000511142 6 6 0.002175923 -0.001826691 -0.002187489 7 1 0.000433450 -0.000445733 0.000106320 8 6 0.001563053 0.001007039 -0.003504286 9 1 -0.001181085 0.001340628 0.001079574 10 6 0.002116135 -0.000257535 -0.001861079 11 1 -0.003495329 -0.001906467 0.001886871 12 6 0.001652595 0.000125751 -0.002117667 13 1 0.001627957 -0.000060837 -0.000631255 14 6 -0.001911645 0.000739676 -0.000041157 15 1 0.000218952 0.000019584 -0.000167044 16 1 -0.000052593 -0.000055970 0.000209201 17 6 -0.000949772 0.000053371 0.000429776 18 1 0.000410160 0.000529175 0.000655465 19 1 0.000468679 -0.000400172 -0.000937231 20 6 -0.003190409 -0.000031310 0.001754654 21 6 -0.004298507 0.000955983 0.004001035 22 1 0.000988566 -0.000131183 -0.001446121 23 1 0.000847471 0.000216256 -0.001314213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298507 RMS 0.001468020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420972 RMS 0.000678215 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 --- -0.05697 0.00168 0.00422 0.00781 0.00910 Eigenvalues --- 0.01173 0.01328 0.01521 0.01920 0.02212 Eigenvalues --- 0.02289 0.02469 0.02962 0.03111 0.03364 Eigenvalues --- 0.03411 0.03702 0.03870 0.03954 0.04056 Eigenvalues --- 0.04274 0.04296 0.04590 0.04745 0.06690 Eigenvalues --- 0.07087 0.07404 0.07861 0.08106 0.08339 Eigenvalues --- 0.08940 0.10241 0.10392 0.10557 0.12383 Eigenvalues --- 0.13769 0.15162 0.16959 0.18309 0.29008 Eigenvalues --- 0.30975 0.31993 0.32302 0.32384 0.32848 Eigenvalues --- 0.32864 0.33056 0.34138 0.36316 0.36453 Eigenvalues --- 0.38523 0.39787 0.40886 0.42738 0.42943 Eigenvalues --- 0.43722 0.49022 0.53134 0.54516 0.67969 Eigenvalues --- 0.75813 1.19511 1.20750 Eigenvectors required to have negative eigenvalues: R14 R8 D47 D40 D73 1 0.56489 0.55052 0.14503 0.14469 -0.14415 D42 D12 D6 D39 D72 1 -0.13862 -0.13847 0.13246 0.12738 -0.12381 RFO step: Lambda0=6.466531616D-06 Lambda=-1.76534405D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664240 RMS(Int)= 0.00049398 Iteration 2 RMS(Cart)= 0.00050977 RMS(Int)= 0.00018612 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.00069 0.00000 -0.00207 -0.00214 2.66176 R2 2.66445 0.00057 0.00000 -0.00244 -0.00248 2.66197 R3 2.30653 -0.00016 0.00000 -0.00008 -0.00008 2.30646 R4 2.80966 0.00196 0.00000 0.00349 0.00349 2.81315 R5 2.30693 -0.00016 0.00000 -0.00046 -0.00046 2.30648 R6 2.80559 0.00242 0.00000 0.00670 0.00674 2.81233 R7 2.08386 -0.00039 0.00000 -0.00026 -0.00026 2.08360 R8 4.11982 0.00108 0.00000 -0.02746 -0.02753 4.09230 R9 2.81535 -0.00083 0.00000 0.00336 0.00325 2.81859 R10 2.63081 0.00053 0.00000 0.00348 0.00359 2.63440 R11 2.06499 0.00032 0.00000 -0.00035 -0.00035 2.06464 R12 2.66284 0.00157 0.00000 0.00122 0.00109 2.66393 R13 2.06430 0.00060 0.00000 -0.00048 -0.00048 2.06382 R14 4.12242 -0.00130 0.00000 -0.04020 -0.04026 4.08216 R15 2.08236 0.00029 0.00000 0.00089 0.00089 2.08325 R16 2.81290 -0.00003 0.00000 0.00369 0.00379 2.81668 R17 2.62969 0.00154 0.00000 0.00396 0.00406 2.63375 R18 2.12371 0.00016 0.00000 0.00014 0.00014 2.12385 R19 2.12870 0.00016 0.00000 -0.00081 -0.00081 2.12789 R20 2.87464 -0.00036 0.00000 0.00208 0.00205 2.87668 R21 2.13003 -0.00001 0.00000 -0.00274 -0.00274 2.12728 R22 2.12275 0.00028 0.00000 0.00194 0.00194 2.12470 R23 2.64071 0.00057 0.00000 0.00073 0.00097 2.64168 R24 2.07701 0.00029 0.00000 -0.00016 -0.00016 2.07685 R25 2.07693 0.00033 0.00000 -0.00013 -0.00013 2.07680 A1 1.88419 0.00011 0.00000 -0.00010 -0.00058 1.88362 A2 2.02600 -0.00030 0.00000 -0.00065 -0.00053 2.02548 A3 1.90161 0.00042 0.00000 0.00314 0.00285 1.90446 A4 2.35554 -0.00011 0.00000 -0.00241 -0.00229 2.35325 A5 2.02445 0.00009 0.00000 0.00120 0.00130 2.02575 A6 1.90131 0.00011 0.00000 0.00197 0.00174 1.90305 A7 2.35743 -0.00020 0.00000 -0.00317 -0.00307 2.35436 A8 1.72440 -0.00049 0.00000 -0.01139 -0.01155 1.71285 A9 2.02315 -0.00018 0.00000 -0.00461 -0.00462 2.01853 A10 2.09967 0.00017 0.00000 0.00570 0.00560 2.10527 A11 1.72819 -0.00065 0.00000 0.00857 0.00880 1.73699 A12 1.57715 0.00168 0.00000 0.03914 0.03933 1.61648 A13 2.10398 -0.00019 0.00000 -0.01431 -0.01503 2.08895 A14 1.73906 0.00029 0.00000 -0.00011 0.00001 1.73907 A15 2.10050 0.00009 0.00000 -0.00191 -0.00203 2.09847 A16 1.87007 -0.00020 0.00000 -0.00180 -0.00187 1.86820 A17 1.58508 -0.00024 0.00000 -0.00897 -0.00882 1.57626 A18 1.88481 -0.00093 0.00000 -0.01276 -0.01295 1.87185 A19 2.17980 0.00061 0.00000 0.01565 0.01558 2.19538 A20 1.86677 -0.00042 0.00000 -0.00115 -0.00137 1.86540 A21 2.08822 0.00051 0.00000 0.01344 0.01221 2.10043 A22 1.75483 -0.00017 0.00000 -0.01481 -0.01467 1.74016 A23 2.17633 0.00069 0.00000 0.02123 0.02082 2.19714 A24 1.86940 0.00062 0.00000 0.01350 0.01343 1.88283 A25 1.61673 -0.00164 0.00000 -0.05325 -0.05291 1.56382 A26 1.73908 -0.00093 0.00000 -0.03102 -0.03119 1.70789 A27 1.73939 -0.00074 0.00000 -0.00658 -0.00648 1.73292 A28 1.59029 0.00154 0.00000 0.02641 0.02640 1.61669 A29 2.02021 0.00014 0.00000 -0.00185 -0.00212 2.01809 A30 2.09503 0.00038 0.00000 0.01073 0.01109 2.10612 A31 2.09674 -0.00049 0.00000 -0.00460 -0.00476 2.09199 A32 1.92463 -0.00047 0.00000 0.00014 0.00024 1.92487 A33 1.86912 0.00034 0.00000 0.00192 0.00207 1.87118 A34 1.98670 0.00028 0.00000 -0.00381 -0.00426 1.98244 A35 1.85156 0.00008 0.00000 0.00338 0.00331 1.85487 A36 1.92224 -0.00023 0.00000 -0.00436 -0.00423 1.91801 A37 1.90382 0.00001 0.00000 0.00352 0.00365 1.90747 A38 1.98646 0.00010 0.00000 -0.00406 -0.00434 1.98212 A39 1.85821 0.00072 0.00000 0.01733 0.01742 1.87563 A40 1.93301 -0.00077 0.00000 -0.01513 -0.01505 1.91796 A41 1.90741 -0.00034 0.00000 -0.00274 -0.00269 1.90471 A42 1.91855 0.00020 0.00000 0.00174 0.00169 1.92024 A43 1.85447 0.00011 0.00000 0.00404 0.00408 1.85855 A44 2.06679 -0.00037 0.00000 -0.00436 -0.00459 2.06220 A45 2.10586 0.00045 0.00000 0.00155 0.00138 2.10724 A46 2.10376 -0.00020 0.00000 -0.00111 -0.00127 2.10249 A47 2.06865 -0.00019 0.00000 -0.00477 -0.00510 2.06355 A48 2.10529 0.00026 0.00000 0.00080 0.00052 2.10581 A49 2.10359 -0.00022 0.00000 -0.00038 -0.00062 2.10297 D1 -3.11024 -0.00002 0.00000 -0.04064 -0.04057 3.13237 D2 0.03911 -0.00047 0.00000 -0.04914 -0.04912 -0.01000 D3 3.10680 -0.00005 0.00000 0.04818 0.04815 -3.12823 D4 -0.03542 0.00047 0.00000 0.04228 0.04223 0.00681 D5 -0.02789 0.00031 0.00000 0.03739 0.03737 0.00948 D6 2.57475 0.00175 0.00000 0.09723 0.09734 2.67209 D7 -1.97727 -0.00016 0.00000 0.02895 0.02901 -1.94826 D8 3.12355 -0.00026 0.00000 0.02658 0.02652 -3.13311 D9 -0.55698 0.00117 0.00000 0.08641 0.08649 -0.47049 D10 1.17418 -0.00073 0.00000 0.01814 0.01816 1.19234 D11 1.97884 -0.00125 0.00000 -0.03334 -0.03349 1.94535 D12 -2.61703 -0.00133 0.00000 -0.04449 -0.04439 -2.66142 D13 0.01794 -0.00028 0.00000 -0.01881 -0.01880 -0.00086 D14 -1.16356 -0.00058 0.00000 -0.04086 -0.04100 -1.20456 D15 0.52376 -0.00066 0.00000 -0.05200 -0.05190 0.47186 D16 -3.12446 0.00039 0.00000 -0.02632 -0.02631 3.13242 D17 1.16979 0.00013 0.00000 0.01618 0.01620 1.18599 D18 -0.94201 0.00005 0.00000 0.02000 0.02007 -0.92194 D19 3.11916 -0.00027 0.00000 0.01018 0.01017 3.12933 D20 -0.89302 0.00062 0.00000 0.02176 0.02183 -0.87118 D21 -3.00481 0.00054 0.00000 0.02559 0.02570 -2.97911 D22 1.05635 0.00022 0.00000 0.01576 0.01580 1.07215 D23 -3.00559 0.00056 0.00000 0.02804 0.02797 -2.97762 D24 1.16580 0.00049 0.00000 0.03186 0.03184 1.19764 D25 -1.05623 0.00017 0.00000 0.02204 0.02194 -1.03428 D26 -0.81984 0.00010 0.00000 0.02051 0.02059 -0.79925 D27 1.18729 0.00015 0.00000 0.02564 0.02577 1.21306 D28 -2.99027 0.00057 0.00000 0.02903 0.02915 -2.96112 D29 1.00298 -0.00087 0.00000 0.01075 0.01073 1.01371 D30 3.01011 -0.00083 0.00000 0.01587 0.01592 3.02603 D31 -1.16745 -0.00041 0.00000 0.01926 0.01930 -1.14815 D32 2.67509 0.00067 0.00000 0.05908 0.05891 2.73400 D33 -1.60097 0.00072 0.00000 0.06420 0.06410 -1.53687 D34 0.50466 0.00114 0.00000 0.06760 0.06748 0.57214 D35 2.96830 -0.00045 0.00000 -0.00775 -0.00749 2.96081 D36 -0.05980 0.00098 0.00000 0.03584 0.03602 -0.02378 D37 1.21558 -0.00089 0.00000 -0.01844 -0.01851 1.19706 D38 -1.81252 0.00053 0.00000 0.02514 0.02500 -1.78752 D39 -0.54207 -0.00112 0.00000 -0.05031 -0.05008 -0.59216 D40 2.71302 0.00031 0.00000 -0.00673 -0.00657 2.70644 D41 0.00590 -0.00002 0.00000 -0.01103 -0.01099 -0.00509 D42 -2.56228 -0.00145 0.00000 -0.07110 -0.07126 -2.63354 D43 1.87514 -0.00014 0.00000 -0.02258 -0.02255 1.85259 D44 -1.85336 0.00013 0.00000 -0.00479 -0.00485 -1.85821 D45 1.86165 -0.00130 0.00000 -0.06486 -0.06513 1.79652 D46 0.01589 0.00002 0.00000 -0.01634 -0.01642 -0.00053 D47 2.61171 0.00088 0.00000 0.00929 0.00949 2.62120 D48 0.04353 -0.00055 0.00000 -0.05077 -0.05078 -0.00725 D49 -1.80224 0.00076 0.00000 -0.00225 -0.00207 -1.80431 D50 -1.19983 -0.00012 0.00000 0.01663 0.01610 -1.18373 D51 0.86697 -0.00045 0.00000 0.00394 0.00372 0.87069 D52 2.97606 -0.00072 0.00000 0.00397 0.00361 2.97966 D53 3.13601 0.00021 0.00000 0.01953 0.01936 -3.12782 D54 -1.08038 -0.00012 0.00000 0.00684 0.00698 -1.07340 D55 1.02871 -0.00039 0.00000 0.00687 0.00687 1.03558 D56 0.90874 -0.00003 0.00000 0.01504 0.01511 0.92384 D57 2.97554 -0.00035 0.00000 0.00236 0.00272 2.97826 D58 -1.19856 -0.00063 0.00000 0.00238 0.00261 -1.19595 D59 1.13624 0.00060 0.00000 0.02097 0.02099 1.15723 D60 -3.04452 0.00073 0.00000 0.02699 0.02698 -3.01753 D61 -1.03573 0.00087 0.00000 0.03378 0.03373 -1.00199 D62 2.98118 -0.00084 0.00000 -0.01899 -0.01897 2.96221 D63 -1.19958 -0.00071 0.00000 -0.01298 -0.01298 -1.21255 D64 0.80922 -0.00057 0.00000 -0.00618 -0.00623 0.80299 D65 -0.55653 -0.00065 0.00000 -0.00512 -0.00509 -0.56162 D66 1.54590 -0.00051 0.00000 0.00089 0.00090 1.54680 D67 -2.72850 -0.00038 0.00000 0.00769 0.00765 -2.72084 D68 -1.21057 0.00050 0.00000 0.01835 0.01827 -1.19229 D69 1.80685 -0.00056 0.00000 -0.01750 -0.01750 1.78935 D70 -2.98760 0.00061 0.00000 0.03723 0.03712 -2.95048 D71 0.02981 -0.00044 0.00000 0.00138 0.00135 0.03116 D72 0.56708 0.00048 0.00000 0.02581 0.02575 0.59283 D73 -2.69869 -0.00058 0.00000 -0.01005 -0.01002 -2.70871 D74 0.03061 -0.00009 0.00000 -0.03854 -0.03856 -0.00795 D75 -2.04396 -0.00083 0.00000 -0.05598 -0.05598 -2.09993 D76 2.21032 -0.00088 0.00000 -0.06026 -0.06030 2.15002 D77 -2.14110 0.00050 0.00000 -0.03245 -0.03244 -2.17354 D78 2.06752 -0.00024 0.00000 -0.04990 -0.04985 2.01767 D79 0.03861 -0.00029 0.00000 -0.05417 -0.05417 -0.01556 D80 2.11667 0.00052 0.00000 -0.03609 -0.03614 2.08053 D81 0.04210 -0.00022 0.00000 -0.05354 -0.05355 -0.01145 D82 -1.98680 -0.00027 0.00000 -0.05782 -0.05788 -2.04468 D83 -0.00562 0.00026 0.00000 0.00297 0.00305 -0.00257 D84 3.02259 -0.00113 0.00000 -0.04049 -0.04031 2.98228 D85 -3.02319 0.00127 0.00000 0.03858 0.03852 -2.98467 D86 0.00502 -0.00012 0.00000 -0.00488 -0.00484 0.00018 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.105290 0.001800 NO RMS Displacement 0.026624 0.001200 NO Predicted change in Energy=-9.837555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.043501 0.000359 0.316821 2 6 0 1.391195 -1.137933 -0.195804 3 6 0 1.393994 1.140118 -0.196400 4 8 0 1.844810 -2.216943 0.150102 5 8 0 1.852856 2.218289 0.145209 6 6 0 -1.402823 1.357430 0.142029 7 1 0 -1.249522 2.445250 0.047936 8 6 0 0.269720 0.706178 -1.069614 9 1 0 -0.068010 1.344419 -1.889537 10 6 0 0.264442 -0.703500 -1.066319 11 1 0 -0.083428 -1.344295 -1.879408 12 6 0 -1.402401 -1.357601 0.142063 13 1 0 -1.242328 -2.443924 0.044166 14 6 0 -1.007058 0.760331 1.450280 15 1 0 0.000173 1.146265 1.766001 16 1 0 -1.741591 1.128365 2.220318 17 6 0 -1.001112 -0.761932 1.448130 18 1 0 -1.724383 -1.134806 2.225991 19 1 0 0.013481 -1.143344 1.746908 20 6 0 -2.328683 -0.699844 -0.665289 21 6 0 -2.327603 0.698070 -0.666331 22 1 0 -2.933733 1.255638 -1.394008 23 1 0 -2.935730 -1.257115 -1.392473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408544 0.000000 3 C 1.408655 2.278053 0.000000 4 O 2.232420 1.220524 3.404872 0.000000 5 O 2.232714 3.404945 1.220535 4.435242 0.000000 6 C 3.708011 3.761316 2.825587 4.829422 3.367571 7 H 4.110206 4.457802 2.958250 5.596550 3.112190 8 C 2.359382 2.328517 1.488220 3.537407 2.503717 9 H 3.336614 3.340671 2.246309 4.527947 2.931479 10 C 2.360836 1.488657 2.330573 2.503548 3.539451 11 H 3.339962 2.247581 3.344787 2.932324 4.532139 12 C 3.707943 2.822514 3.764702 3.359005 4.835670 13 H 4.104331 2.949346 4.455718 3.097284 5.597018 14 C 3.341886 3.473416 2.936128 4.322936 3.465251 15 H 2.754708 3.316803 2.407030 4.162329 2.684890 16 H 4.384361 4.559397 3.958858 5.323453 4.291161 17 C 3.336258 2.926949 3.472579 3.449813 4.327176 18 H 4.373840 3.946128 4.557141 4.268427 5.326306 19 H 2.733896 2.381650 3.300979 2.656346 4.153230 20 C 4.535506 3.774894 4.178952 4.514919 5.163107 21 C 4.534308 4.173939 3.777105 5.154891 4.521715 22 H 5.410686 5.086244 4.491862 6.105535 5.119309 23 H 5.412548 4.490935 5.091544 5.114134 6.113383 6 7 8 9 10 6 C 0.000000 7 H 1.102591 0.000000 8 C 2.165550 2.565422 0.000000 9 H 2.430876 2.522222 1.092560 0.000000 10 C 2.913299 3.667189 1.409691 2.232081 0.000000 11 H 3.623028 4.408524 2.232693 2.688778 1.092129 12 C 2.715031 3.807086 2.919475 3.634407 2.160186 13 H 3.805999 4.889180 3.667416 4.412457 2.555898 14 C 1.491535 2.205518 2.825414 3.518146 3.176915 15 H 2.156449 2.490150 2.882195 3.661540 3.393156 16 H 2.118140 2.587578 3.879081 4.442799 4.264022 17 C 2.521699 3.508314 3.179528 4.055542 2.815582 18 H 3.264588 4.217371 4.269272 5.082096 3.870498 19 H 3.291720 4.166496 3.379228 4.406738 2.858442 20 C 2.396113 3.400720 2.981958 3.284576 2.623954 21 C 1.394066 2.173723 2.628458 2.649483 2.973733 22 H 2.171050 2.516137 3.266382 2.909605 3.764827 23 H 3.397108 4.315736 3.772753 3.903700 3.264042 11 12 13 14 15 11 H 0.000000 12 C 2.413755 0.000000 13 H 2.500474 1.102409 0.000000 14 C 4.045907 2.520588 3.507101 0.000000 15 H 4.415754 3.297534 4.171089 1.123895 0.000000 16 H 5.066686 3.257947 4.212618 1.126031 1.800130 17 C 3.500543 1.490525 2.204177 1.522276 2.178263 18 H 4.426163 2.120393 2.589696 2.169752 2.896372 19 H 3.633172 2.150849 2.483524 2.180244 2.289727 20 C 2.632598 1.393721 2.173777 2.890404 3.839643 21 C 3.267895 2.394846 3.399229 2.495548 3.396419 22 H 3.888381 3.396102 4.314621 3.470934 4.313401 23 H 2.894880 2.171634 2.517947 3.983856 4.936772 16 17 18 19 20 16 H 0.000000 17 C 2.172051 0.000000 18 H 2.263243 1.125710 0.000000 19 H 2.909477 1.124341 1.802710 0.000000 20 C 3.466086 2.496566 2.985611 3.391329 0.000000 21 C 2.976795 2.891735 3.476901 3.833432 1.397916 22 H 3.807985 3.985393 4.503459 4.930166 2.172793 23 H 4.490962 3.472316 3.817801 4.308886 1.099024 21 22 23 21 C 0.000000 22 H 1.098994 0.000000 23 H 2.172521 2.512754 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 8 0 2.078643 -0.006072 0.262859 2 6 0 1.415997 -1.141765 -0.242213 3 6 0 1.425203 1.136268 -0.239520 4 8 0 1.871385 -2.222556 0.095709 5 8 0 1.891854 2.212638 0.097183 6 6 0 -1.365960 1.360890 0.138491 7 1 0 -1.210933 2.448417 0.043842 8 6 0 0.287557 0.706783 -1.097484 9 1 0 -0.059858 1.347196 -1.911647 10 6 0 0.278356 -0.702877 -1.096174 11 1 0 -0.082705 -1.341478 -1.905230 12 6 0 -1.373185 -1.354128 0.134553 13 1 0 -1.217564 -2.440746 0.032830 14 6 0 -0.953541 0.760725 1.440178 15 1 0 0.059109 1.143368 1.742279 16 1 0 -1.676146 1.129656 2.220998 17 6 0 -0.951914 -0.761543 1.435722 18 1 0 -1.665234 -1.133560 2.223123 19 1 0 0.065698 -1.146238 1.719656 20 6 0 -2.308860 -0.692574 -0.658743 21 6 0 -2.303858 0.705333 -0.657758 22 1 0 -2.918576 1.265683 -1.376031 23 1 0 -2.927629 -1.247053 -1.378138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218617 0.8841824 0.6768868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8872707657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001966 -0.004197 0.000971 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503466818467E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000505308 -0.000011453 0.000873261 2 6 -0.000091607 -0.000987850 -0.000446527 3 6 0.000415515 0.000698759 -0.000995176 4 8 0.000220408 -0.000456443 -0.000148615 5 8 -0.000125663 0.000241255 0.000088440 6 6 0.002513030 -0.000849213 0.000950588 7 1 0.000028470 -0.000327414 -0.000365424 8 6 -0.001098413 0.002649607 0.000524653 9 1 -0.000389245 0.000254563 0.000114833 10 6 0.000647203 -0.002335133 0.000220084 11 1 0.000225431 -0.000247370 -0.000638034 12 6 0.002397668 0.000470433 0.000785341 13 1 -0.000367645 -0.000014597 -0.000182863 14 6 -0.000569627 0.000153565 -0.000679999 15 1 -0.000043769 0.000211909 0.000014773 16 1 -0.000044188 -0.000210540 0.000083614 17 6 -0.000531811 0.000323983 -0.000327980 18 1 0.000032900 -0.000141774 0.000061253 19 1 -0.000436543 0.000087725 0.000887397 20 6 -0.001671648 0.003053394 -0.000088800 21 6 -0.001527125 -0.002501026 0.000160747 22 1 -0.000063245 -0.000082872 -0.000482633 23 1 -0.000025402 0.000020491 -0.000408933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053394 RMS 0.000915958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655830 RMS 0.000446909 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05721 0.00217 0.00418 0.00730 0.00880 Eigenvalues --- 0.01180 0.01329 0.01519 0.01859 0.02228 Eigenvalues --- 0.02288 0.02482 0.02927 0.03181 0.03343 Eigenvalues --- 0.03401 0.03701 0.03864 0.03964 0.04037 Eigenvalues --- 0.04275 0.04414 0.04573 0.04729 0.06695 Eigenvalues --- 0.07094 0.07390 0.07861 0.08104 0.08377 Eigenvalues --- 0.08970 0.10022 0.10409 0.10473 0.12375 Eigenvalues --- 0.13777 0.15134 0.16943 0.18318 0.28998 Eigenvalues --- 0.30975 0.31993 0.32302 0.32384 0.32831 Eigenvalues --- 0.32863 0.33057 0.34140 0.36314 0.36462 Eigenvalues --- 0.38526 0.39751 0.40768 0.42753 0.42935 Eigenvalues --- 0.43736 0.48999 0.53178 0.54520 0.68011 Eigenvalues --- 0.75810 1.19504 1.20754 Eigenvectors required to have negative eigenvalues: R14 R8 D40 D47 D73 1 0.56522 0.55478 0.14556 0.14556 -0.14342 D12 D39 D42 D34 D72 1 -0.13265 0.13219 -0.13114 -0.13106 -0.12623 RFO step: Lambda0=1.911518199D-05 Lambda=-2.57444200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01414931 RMS(Int)= 0.00010945 Iteration 2 RMS(Cart)= 0.00013618 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 0.00108 0.00000 0.00330 0.00330 2.66506 R2 2.66197 0.00121 0.00000 0.00011 0.00009 2.66206 R3 2.30646 0.00044 0.00000 0.00032 0.00032 2.30678 R4 2.81315 0.00021 0.00000 -0.00299 -0.00297 2.81019 R5 2.30648 0.00019 0.00000 0.00011 0.00011 2.30659 R6 2.81233 0.00019 0.00000 0.00187 0.00186 2.81419 R7 2.08360 -0.00029 0.00000 -0.00081 -0.00081 2.08278 R8 4.09230 -0.00054 0.00000 -0.02212 -0.02211 4.07019 R9 2.81859 -0.00081 0.00000 -0.00328 -0.00327 2.81532 R10 2.63440 0.00119 0.00000 0.00540 0.00541 2.63981 R11 2.06464 0.00018 0.00000 0.00070 0.00070 2.06534 R12 2.66393 0.00220 0.00000 0.00331 0.00333 2.66726 R13 2.06382 0.00055 0.00000 0.00025 0.00025 2.06408 R14 4.08216 0.00061 0.00000 0.05134 0.05132 4.13348 R15 2.08325 -0.00002 0.00000 -0.00039 -0.00039 2.08286 R16 2.81668 0.00014 0.00000 -0.00342 -0.00345 2.81323 R17 2.63375 0.00163 0.00000 0.00294 0.00298 2.63673 R18 2.12385 0.00004 0.00000 -0.00025 -0.00025 2.12360 R19 2.12789 0.00002 0.00000 0.00062 0.00062 2.12851 R20 2.87668 -0.00039 0.00000 -0.00096 -0.00100 2.87568 R21 2.12728 0.00007 0.00000 0.00150 0.00150 2.12879 R22 2.12470 -0.00019 0.00000 -0.00091 -0.00091 2.12378 R23 2.64168 -0.00266 0.00000 -0.00415 -0.00410 2.63758 R24 2.07685 0.00027 0.00000 0.00095 0.00095 2.07781 R25 2.07680 0.00031 0.00000 0.00071 0.00071 2.07751 A1 1.88362 0.00029 0.00000 0.00003 -0.00003 1.88359 A2 2.02548 0.00031 0.00000 -0.00061 -0.00061 2.02487 A3 1.90446 -0.00029 0.00000 -0.00086 -0.00088 1.90358 A4 2.35325 -0.00001 0.00000 0.00147 0.00147 2.35472 A5 2.02575 0.00017 0.00000 0.00152 0.00154 2.02729 A6 1.90305 0.00000 0.00000 0.00074 0.00068 1.90373 A7 2.35436 -0.00018 0.00000 -0.00223 -0.00221 2.35215 A8 1.71285 -0.00047 0.00000 -0.01593 -0.01595 1.69690 A9 2.01853 0.00010 0.00000 0.00559 0.00562 2.02415 A10 2.10527 -0.00016 0.00000 -0.00521 -0.00516 2.10011 A11 1.73699 0.00085 0.00000 0.01625 0.01630 1.75329 A12 1.61648 0.00002 0.00000 0.00994 0.00994 1.62642 A13 2.08895 -0.00010 0.00000 -0.00464 -0.00479 2.08416 A14 1.73907 0.00053 0.00000 0.00280 0.00279 1.74186 A15 2.09847 -0.00001 0.00000 0.00044 0.00044 2.09890 A16 1.86820 -0.00026 0.00000 -0.00235 -0.00234 1.86586 A17 1.57626 -0.00035 0.00000 -0.01227 -0.01225 1.56401 A18 1.87185 0.00004 0.00000 0.00937 0.00936 1.88122 A19 2.19538 0.00020 0.00000 0.00266 0.00265 2.19803 A20 1.86540 0.00026 0.00000 0.00229 0.00223 1.86763 A21 2.10043 -0.00029 0.00000 0.00429 0.00426 2.10469 A22 1.74016 0.00056 0.00000 -0.00322 -0.00319 1.73697 A23 2.19714 -0.00001 0.00000 0.00264 0.00256 2.19970 A24 1.88283 -0.00089 0.00000 -0.01539 -0.01542 1.86741 A25 1.56382 0.00038 0.00000 0.00065 0.00067 1.56448 A26 1.70789 -0.00035 0.00000 -0.00575 -0.00577 1.70211 A27 1.73292 0.00089 0.00000 0.00581 0.00581 1.73873 A28 1.61669 -0.00002 0.00000 -0.00498 -0.00500 1.61170 A29 2.01809 0.00025 0.00000 0.00703 0.00704 2.02513 A30 2.10612 -0.00009 0.00000 -0.00542 -0.00544 2.10067 A31 2.09199 -0.00036 0.00000 0.00022 0.00021 2.09220 A32 1.92487 0.00002 0.00000 0.00182 0.00182 1.92669 A33 1.87118 -0.00010 0.00000 0.00051 0.00051 1.87170 A34 1.98244 0.00016 0.00000 -0.00245 -0.00247 1.97997 A35 1.85487 0.00002 0.00000 -0.00024 -0.00024 1.85463 A36 1.91801 -0.00003 0.00000 0.00323 0.00323 1.92125 A37 1.90747 -0.00008 0.00000 -0.00288 -0.00287 1.90460 A38 1.98212 -0.00032 0.00000 -0.00050 -0.00057 1.98154 A39 1.87563 0.00005 0.00000 -0.00258 -0.00256 1.87306 A40 1.91796 0.00052 0.00000 0.00885 0.00888 1.92683 A41 1.90471 0.00020 0.00000 0.00025 0.00027 1.90499 A42 1.92024 -0.00013 0.00000 0.00085 0.00084 1.92108 A43 1.85855 -0.00031 0.00000 -0.00754 -0.00754 1.85101 A44 2.06220 0.00010 0.00000 -0.00092 -0.00093 2.06127 A45 2.10724 0.00009 0.00000 -0.00066 -0.00068 2.10656 A46 2.10249 -0.00021 0.00000 0.00004 0.00002 2.10251 A47 2.06355 0.00000 0.00000 -0.00375 -0.00381 2.05974 A48 2.10581 0.00025 0.00000 0.00195 0.00192 2.10773 A49 2.10297 -0.00027 0.00000 -0.00040 -0.00042 2.10255 D1 3.13237 -0.00003 0.00000 -0.02173 -0.02171 3.11066 D2 -0.01000 -0.00003 0.00000 -0.01631 -0.01630 -0.02631 D3 -3.12823 0.00000 0.00000 0.01534 0.01533 -3.11290 D4 0.00681 0.00013 0.00000 0.01832 0.01833 0.02514 D5 0.00948 -0.00008 0.00000 0.00792 0.00791 0.01738 D6 2.67209 -0.00013 0.00000 0.02547 0.02547 2.69756 D7 -1.94826 0.00059 0.00000 0.02526 0.02528 -1.92299 D8 -3.13311 -0.00008 0.00000 0.01478 0.01477 -3.11834 D9 -0.47049 -0.00013 0.00000 0.03232 0.03233 -0.43816 D10 1.19234 0.00059 0.00000 0.03212 0.03214 1.22448 D11 1.94535 0.00000 0.00000 -0.00279 -0.00280 1.94255 D12 -2.66142 -0.00009 0.00000 -0.01548 -0.01548 -2.67690 D13 -0.00086 -0.00017 0.00000 -0.01339 -0.01340 -0.01426 D14 -1.20456 0.00017 0.00000 0.00103 0.00102 -1.20354 D15 0.47186 0.00008 0.00000 -0.01167 -0.01167 0.46019 D16 3.13242 -0.00001 0.00000 -0.00958 -0.00958 3.12284 D17 1.18599 0.00013 0.00000 0.01218 0.01216 1.19815 D18 -0.92194 0.00015 0.00000 0.01390 0.01388 -0.90806 D19 3.12933 0.00007 0.00000 0.01359 0.01362 -3.14024 D20 -0.87118 -0.00006 0.00000 0.00650 0.00660 -0.86459 D21 -2.97911 -0.00004 0.00000 0.00822 0.00831 -2.97080 D22 1.07215 -0.00012 0.00000 0.00791 0.00806 1.08021 D23 -2.97762 -0.00010 0.00000 0.00657 0.00653 -2.97109 D24 1.19764 -0.00007 0.00000 0.00829 0.00824 1.20588 D25 -1.03428 -0.00016 0.00000 0.00797 0.00799 -1.02630 D26 -0.79925 0.00006 0.00000 0.01785 0.01781 -0.78144 D27 1.21306 0.00004 0.00000 0.01878 0.01875 1.23182 D28 -2.96112 -0.00003 0.00000 0.01399 0.01397 -2.94714 D29 1.01371 0.00001 0.00000 0.00991 0.00996 1.02367 D30 3.02603 -0.00002 0.00000 0.01085 0.01089 3.03692 D31 -1.14815 -0.00008 0.00000 0.00606 0.00612 -1.14204 D32 2.73400 0.00051 0.00000 0.03023 0.03022 2.76422 D33 -1.53687 0.00049 0.00000 0.03117 0.03116 -1.50571 D34 0.57214 0.00042 0.00000 0.02638 0.02638 0.59852 D35 2.96081 -0.00009 0.00000 -0.00957 -0.00959 2.95121 D36 -0.02378 0.00006 0.00000 0.00627 0.00625 -0.01753 D37 1.19706 0.00048 0.00000 0.00388 0.00389 1.20095 D38 -1.78752 0.00063 0.00000 0.01972 0.01973 -1.76779 D39 -0.59216 -0.00050 0.00000 -0.02014 -0.02011 -0.61227 D40 2.70644 -0.00035 0.00000 -0.00430 -0.00426 2.70218 D41 -0.00509 0.00015 0.00000 0.00323 0.00323 -0.00186 D42 -2.63354 0.00029 0.00000 -0.01615 -0.01616 -2.64971 D43 1.85259 0.00052 0.00000 -0.00577 -0.00573 1.84685 D44 -1.85821 -0.00036 0.00000 -0.00279 -0.00278 -1.86099 D45 1.79652 -0.00022 0.00000 -0.02217 -0.02217 1.77435 D46 -0.00053 0.00002 0.00000 -0.01179 -0.01174 -0.01227 D47 2.62120 -0.00003 0.00000 0.00455 0.00456 2.62576 D48 -0.00725 0.00011 0.00000 -0.01482 -0.01484 -0.02209 D49 -1.80431 0.00034 0.00000 -0.00444 -0.00441 -1.80872 D50 -1.18373 0.00003 0.00000 0.00170 0.00174 -1.18199 D51 0.87069 0.00041 0.00000 0.00895 0.00897 0.87966 D52 2.97966 0.00018 0.00000 0.00897 0.00897 2.98863 D53 -3.12782 -0.00021 0.00000 0.00530 0.00528 -3.12254 D54 -1.07340 0.00017 0.00000 0.01255 0.01252 -1.06088 D55 1.03558 -0.00006 0.00000 0.01256 0.01251 1.04809 D56 0.92384 -0.00013 0.00000 0.00590 0.00590 0.92975 D57 2.97826 0.00025 0.00000 0.01316 0.01314 2.99140 D58 -1.19595 0.00001 0.00000 0.01317 0.01313 -1.18281 D59 1.15723 0.00000 0.00000 0.00191 0.00189 1.15912 D60 -3.01753 0.00008 0.00000 0.00012 0.00010 -3.01744 D61 -1.00199 0.00001 0.00000 -0.00562 -0.00565 -1.00764 D62 2.96221 0.00014 0.00000 0.00041 0.00040 2.96261 D63 -1.21255 0.00022 0.00000 -0.00139 -0.00139 -1.21394 D64 0.80299 0.00015 0.00000 -0.00713 -0.00714 0.79585 D65 -0.56162 -0.00043 0.00000 0.00422 0.00422 -0.55740 D66 1.54680 -0.00035 0.00000 0.00242 0.00243 1.54923 D67 -2.72084 -0.00042 0.00000 -0.00332 -0.00332 -2.72416 D68 -1.19229 -0.00048 0.00000 -0.00138 -0.00136 -1.19366 D69 1.78935 -0.00061 0.00000 -0.01220 -0.01217 1.77718 D70 -2.95048 -0.00005 0.00000 0.00929 0.00927 -2.94122 D71 0.03116 -0.00017 0.00000 -0.00153 -0.00155 0.02961 D72 0.59283 0.00048 0.00000 0.00246 0.00246 0.59529 D73 -2.70871 0.00036 0.00000 -0.00836 -0.00835 -2.71706 D74 -0.00795 0.00010 0.00000 -0.01753 -0.01754 -0.02550 D75 -2.09993 0.00011 0.00000 -0.01410 -0.01411 -2.11404 D76 2.15002 0.00044 0.00000 -0.00563 -0.00565 2.14437 D77 -2.17354 -0.00002 0.00000 -0.02062 -0.02062 -2.19416 D78 2.01767 -0.00001 0.00000 -0.01719 -0.01718 2.00048 D79 -0.01556 0.00032 0.00000 -0.00871 -0.00872 -0.02428 D80 2.08053 0.00002 0.00000 -0.02050 -0.02050 2.06003 D81 -0.01145 0.00003 0.00000 -0.01707 -0.01706 -0.02851 D82 -2.04468 0.00037 0.00000 -0.00860 -0.00860 -2.05328 D83 -0.00257 -0.00003 0.00000 0.00547 0.00548 0.00291 D84 2.98228 -0.00013 0.00000 -0.01012 -0.01010 2.97218 D85 -2.98467 0.00007 0.00000 0.01633 0.01633 -2.96834 D86 0.00018 -0.00003 0.00000 0.00074 0.00075 0.00094 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.086754 0.001800 NO RMS Displacement 0.014165 0.001200 NO Predicted change in Energy=-1.218663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.043664 -0.008241 0.317817 2 6 0 1.401876 -1.143958 -0.218070 3 6 0 1.398393 1.135374 -0.192297 4 8 0 1.868850 -2.224779 0.104193 5 8 0 1.857791 2.211855 0.154098 6 6 0 -1.393208 1.352065 0.137641 7 1 0 -1.232135 2.436945 0.028781 8 6 0 0.271780 0.708712 -1.067759 9 1 0 -0.073024 1.357378 -1.876981 10 6 0 0.274304 -0.702671 -1.081364 11 1 0 -0.085472 -1.338046 -1.893703 12 6 0 -1.406422 -1.356959 0.156194 13 1 0 -1.246328 -2.442735 0.054664 14 6 0 -1.016509 0.765344 1.454215 15 1 0 -0.018085 1.159229 1.787149 16 1 0 -1.767663 1.130844 2.209771 17 6 0 -1.005491 -0.756355 1.458021 18 1 0 -1.729422 -1.129162 2.236451 19 1 0 0.006479 -1.133933 1.768520 20 6 0 -2.333269 -0.701839 -0.655363 21 6 0 -2.328620 0.693870 -0.664350 22 1 0 -2.926973 1.248564 -1.401167 23 1 0 -2.934749 -1.262025 -1.385688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410291 0.000000 3 C 1.408703 2.279480 0.000000 4 O 2.233660 1.220693 3.405857 0.000000 5 O 2.233870 3.407029 1.220593 4.436928 0.000000 6 C 3.700673 3.764194 2.819370 4.841069 3.362811 7 H 4.097967 4.452170 2.943237 5.599416 3.100647 8 C 2.360808 2.330553 1.489205 3.539699 2.503559 9 H 3.341022 3.344249 2.247780 4.530759 2.929754 10 C 2.360206 1.487087 2.330756 2.502985 3.539528 11 H 3.345508 2.248916 3.348797 2.932109 4.535588 12 C 3.707864 2.841123 3.768309 3.388690 4.836478 13 H 4.101227 2.962126 4.456277 3.123187 5.595592 14 C 3.354772 3.505789 2.946129 4.369061 3.470490 15 H 2.787962 3.367768 2.434171 4.224260 2.700701 16 H 4.404908 4.595119 3.974149 5.377536 4.305612 17 C 3.340222 2.958874 3.475751 3.500136 4.325375 18 H 4.378789 3.978683 4.561816 4.323709 5.326038 19 H 2.742597 2.427709 3.306354 2.725500 4.150663 20 C 4.537146 3.786555 4.185102 4.533660 5.168154 21 C 4.535910 4.182509 3.782642 5.169905 4.527711 22 H 5.407559 5.085549 4.492546 6.109839 5.122572 23 H 5.409113 4.492615 5.093901 5.120665 6.116145 6 7 8 9 10 6 C 0.000000 7 H 1.102161 0.000000 8 C 2.153852 2.539873 0.000000 9 H 2.408654 2.478091 1.092931 0.000000 10 C 2.913504 3.654993 1.411451 2.235498 0.000000 11 H 3.615691 4.388774 2.235851 2.695505 1.092262 12 C 2.709119 3.800042 2.929406 3.644088 2.187346 13 H 3.798548 4.879769 3.673704 4.421398 2.575015 14 C 1.489802 2.207398 2.832535 3.512483 3.201629 15 H 2.156159 2.489645 2.904736 3.669896 3.432277 16 H 2.117281 2.597962 3.883263 4.429973 4.285204 17 C 2.517769 3.505889 3.187069 4.057044 2.844158 18 H 3.267190 4.223531 4.277896 5.083981 3.899321 19 H 3.286194 4.160772 3.392669 4.416178 2.894745 20 C 2.393970 3.395955 2.990987 3.292633 2.642142 21 C 1.396927 2.172791 2.631547 2.645455 2.983193 22 H 2.175104 2.515845 3.261076 2.895386 3.762681 23 H 3.395637 4.310684 3.777130 3.910513 3.271623 11 12 13 14 15 11 H 0.000000 12 C 2.438718 0.000000 13 H 2.522708 1.102202 0.000000 14 C 4.061974 2.518146 3.507611 0.000000 15 H 4.448550 3.304344 4.181415 1.123762 0.000000 16 H 5.075794 3.246049 4.205561 1.126360 1.800122 17 C 3.524039 1.488698 2.207100 1.521744 2.180082 18 H 4.450210 2.117472 2.592113 2.170090 2.892624 19 H 3.669059 2.155371 2.493951 2.180033 2.293369 20 C 2.644018 1.395297 2.171704 2.887352 3.845713 21 C 3.266757 2.393667 3.395089 2.493002 3.400731 22 H 3.873921 3.395026 4.309257 3.469378 4.316824 23 H 2.895209 2.173062 2.513853 3.981824 4.943308 16 17 18 19 20 16 H 0.000000 17 C 2.169690 0.000000 18 H 2.260487 1.126505 0.000000 19 H 2.910584 1.123859 1.797870 0.000000 20 C 3.447844 2.496469 2.984933 3.396518 0.000000 21 C 2.960775 2.891069 3.478092 3.835675 1.395745 22 H 3.794302 3.985819 4.507768 4.932377 2.170893 23 H 4.473839 3.473388 3.819733 4.314657 1.099528 21 22 23 21 C 0.000000 22 H 1.099369 0.000000 23 H 2.171002 2.510649 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 8 0 2.073819 0.007240 0.282768 2 6 0 1.434524 -1.137420 -0.236824 3 6 0 1.419663 1.142011 -0.235710 4 8 0 1.908923 -2.212332 0.094236 5 8 0 1.875715 2.224471 0.096171 6 6 0 -1.370930 1.348327 0.109071 7 1 0 -1.216019 2.432752 -0.012519 8 6 0 0.289894 0.700248 -1.099537 9 1 0 -0.063129 1.338360 -1.913593 10 6 0 0.299478 -0.711170 -1.097876 11 1 0 -0.062037 -1.357116 -1.901054 12 6 0 -1.370320 -1.360368 0.157034 13 1 0 -1.205357 -2.446369 0.066279 14 6 0 -0.983227 0.777824 1.429573 15 1 0 0.015207 1.180282 1.752059 16 1 0 -1.731590 1.147750 2.185744 17 6 0 -0.964485 -0.743670 1.449785 18 1 0 -1.681748 -1.111614 2.236655 19 1 0 0.051262 -1.112795 1.758107 20 6 0 -2.305414 -0.718735 -0.655838 21 6 0 -2.307884 0.676800 -0.679963 22 1 0 -2.913528 1.220465 -1.419039 23 1 0 -2.908504 -1.289815 -1.376332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197142 0.8787224 0.6745018 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3886717629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004364 0.002737 -0.003869 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503568734500E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000232077 -0.000167425 -0.000201554 2 6 -0.000116861 -0.000280352 0.000193913 3 6 -0.000208497 0.000117320 0.000020402 4 8 -0.000317212 0.000235145 0.000078591 5 8 -0.000110361 -0.000067312 0.000075960 6 6 -0.001071939 -0.000242487 -0.000765912 7 1 -0.000096214 0.000194105 0.000305570 8 6 -0.000102906 -0.000719866 0.000096772 9 1 0.000228846 -0.000195792 -0.000301173 10 6 -0.000942248 0.000730888 0.000995302 11 1 -0.000029460 -0.000002489 0.000223219 12 6 0.000414068 0.000404137 -0.001956357 13 1 0.000121311 0.000101321 0.000137202 14 6 -0.000018487 0.000174701 0.000130920 15 1 0.000199244 -0.000038911 -0.000331647 16 1 0.000057049 0.000016782 0.000009607 17 6 -0.000212829 -0.000350475 0.000555353 18 1 -0.000117779 0.000097798 -0.000090302 19 1 0.000321468 -0.000030469 -0.000436643 20 6 0.000942986 -0.000755298 0.000649600 21 6 0.000970006 0.000694470 0.000427220 22 1 -0.000045363 0.000045408 0.000073279 23 1 -0.000096898 0.000038802 0.000110678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956357 RMS 0.000455945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654644 RMS 0.000242016 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05669 0.00033 0.00407 0.00777 0.00925 Eigenvalues --- 0.01200 0.01330 0.01526 0.01856 0.02227 Eigenvalues --- 0.02295 0.02511 0.02907 0.03233 0.03324 Eigenvalues --- 0.03405 0.03702 0.03863 0.03965 0.04076 Eigenvalues --- 0.04275 0.04523 0.04568 0.04810 0.06746 Eigenvalues --- 0.07089 0.07391 0.07881 0.08104 0.08519 Eigenvalues --- 0.09097 0.09943 0.10396 0.10585 0.12374 Eigenvalues --- 0.13778 0.15126 0.16949 0.18317 0.29008 Eigenvalues --- 0.30991 0.31992 0.32302 0.32386 0.32823 Eigenvalues --- 0.32864 0.33064 0.34144 0.36313 0.36463 Eigenvalues --- 0.38531 0.39736 0.40731 0.42752 0.43065 Eigenvalues --- 0.43739 0.48986 0.53208 0.54629 0.68021 Eigenvalues --- 0.75824 1.19504 1.20762 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D47 D73 1 -0.56625 -0.54954 -0.14800 -0.14567 0.14147 D34 D39 D12 D72 D42 1 0.14029 -0.13889 0.12848 0.12708 0.12618 RFO step: Lambda0=4.069274418D-06 Lambda=-1.44927034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02777223 RMS(Int)= 0.00037325 Iteration 2 RMS(Cart)= 0.00046064 RMS(Int)= 0.00008748 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.00007 0.00000 -0.00141 -0.00142 2.66364 R2 2.66206 0.00015 0.00000 0.00060 0.00058 2.66264 R3 2.30678 -0.00031 0.00000 -0.00018 -0.00018 2.30660 R4 2.81019 -0.00017 0.00000 0.00217 0.00219 2.81238 R5 2.30659 -0.00008 0.00000 0.00001 0.00001 2.30660 R6 2.81419 -0.00011 0.00000 -0.00171 -0.00171 2.81248 R7 2.08278 0.00015 0.00000 0.00038 0.00038 2.08317 R8 4.07019 -0.00007 0.00000 0.01824 0.01821 4.08840 R9 2.81532 -0.00007 0.00000 0.00057 0.00054 2.81585 R10 2.63981 -0.00108 0.00000 -0.00285 -0.00282 2.63699 R11 2.06534 0.00003 0.00000 -0.00066 -0.00066 2.06468 R12 2.66726 -0.00082 0.00000 -0.00133 -0.00137 2.66589 R13 2.06408 -0.00015 0.00000 0.00131 0.00131 2.06539 R14 4.13348 -0.00165 0.00000 -0.02564 -0.02564 4.10784 R15 2.08286 -0.00009 0.00000 0.00015 0.00015 2.08301 R16 2.81323 -0.00007 0.00000 0.00213 0.00211 2.81534 R17 2.63673 -0.00101 0.00000 0.00032 0.00041 2.63714 R18 2.12360 0.00007 0.00000 0.00060 0.00060 2.12420 R19 2.12851 -0.00003 0.00000 -0.00047 -0.00047 2.12804 R20 2.87568 0.00015 0.00000 -0.00003 -0.00010 2.87558 R21 2.12879 -0.00002 0.00000 -0.00032 -0.00032 2.12846 R22 2.12378 0.00018 0.00000 -0.00035 -0.00035 2.12344 R23 2.63758 0.00053 0.00000 0.00183 0.00196 2.63954 R24 2.07781 -0.00004 0.00000 -0.00056 -0.00056 2.07725 R25 2.07751 0.00000 0.00000 -0.00026 -0.00026 2.07724 A1 1.88359 -0.00015 0.00000 0.00060 0.00049 1.88408 A2 2.02487 0.00010 0.00000 0.00055 0.00057 2.02543 A3 1.90358 -0.00004 0.00000 -0.00036 -0.00040 1.90318 A4 2.35472 -0.00006 0.00000 -0.00017 -0.00015 2.35457 A5 2.02729 0.00005 0.00000 -0.00108 -0.00105 2.02624 A6 1.90373 -0.00008 0.00000 -0.00016 -0.00022 1.90351 A7 2.35215 0.00004 0.00000 0.00124 0.00127 2.35343 A8 1.69690 0.00033 0.00000 0.01135 0.01140 1.70829 A9 2.02415 -0.00013 0.00000 -0.00400 -0.00394 2.02021 A10 2.10011 0.00010 0.00000 0.00116 0.00125 2.10136 A11 1.75329 -0.00050 0.00000 -0.01224 -0.01224 1.74104 A12 1.62642 0.00005 0.00000 -0.01289 -0.01286 1.61356 A13 2.08416 0.00008 0.00000 0.00861 0.00835 2.09251 A14 1.74186 -0.00023 0.00000 -0.00230 -0.00222 1.73964 A15 2.09890 0.00008 0.00000 0.00214 0.00212 2.10102 A16 1.86586 0.00010 0.00000 0.00098 0.00103 1.86689 A17 1.56401 0.00029 0.00000 0.00553 0.00565 1.56966 A18 1.88122 -0.00010 0.00000 -0.00677 -0.00702 1.87420 A19 2.19803 -0.00017 0.00000 -0.00154 -0.00155 2.19649 A20 1.86763 0.00017 0.00000 -0.00042 -0.00056 1.86707 A21 2.10469 0.00000 0.00000 -0.00727 -0.00741 2.09728 A22 1.73697 -0.00044 0.00000 0.01383 0.01395 1.75092 A23 2.19970 -0.00011 0.00000 -0.00509 -0.00518 2.19452 A24 1.86741 0.00042 0.00000 0.01005 0.00978 1.87719 A25 1.56448 -0.00014 0.00000 0.00224 0.00238 1.56687 A26 1.70211 0.00002 0.00000 0.00500 0.00505 1.70717 A27 1.73873 -0.00031 0.00000 0.00201 0.00196 1.74069 A28 1.61170 0.00021 0.00000 0.00472 0.00471 1.61640 A29 2.02513 -0.00010 0.00000 -0.00117 -0.00114 2.02399 A30 2.10067 0.00014 0.00000 0.00156 0.00156 2.10224 A31 2.09220 -0.00001 0.00000 -0.00487 -0.00497 2.08723 A32 1.92669 -0.00015 0.00000 -0.00315 -0.00301 1.92369 A33 1.87170 0.00006 0.00000 0.00224 0.00235 1.87404 A34 1.97997 -0.00003 0.00000 0.00312 0.00269 1.98267 A35 1.85463 0.00008 0.00000 -0.00151 -0.00157 1.85306 A36 1.92125 0.00008 0.00000 -0.00252 -0.00242 1.91883 A37 1.90460 -0.00003 0.00000 0.00173 0.00187 1.90646 A38 1.98154 -0.00005 0.00000 0.00027 -0.00013 1.98141 A39 1.87306 0.00012 0.00000 -0.00243 -0.00231 1.87075 A40 1.92683 -0.00029 0.00000 -0.00080 -0.00068 1.92615 A41 1.90499 -0.00009 0.00000 0.00113 0.00125 1.90624 A42 1.92108 0.00016 0.00000 -0.00132 -0.00121 1.91987 A43 1.85101 0.00017 0.00000 0.00340 0.00334 1.85435 A44 2.06127 0.00012 0.00000 0.00033 0.00024 2.06151 A45 2.10656 -0.00002 0.00000 0.00044 0.00044 2.10700 A46 2.10251 -0.00010 0.00000 0.00126 0.00126 2.10377 A47 2.05974 0.00003 0.00000 0.00284 0.00269 2.06243 A48 2.10773 -0.00004 0.00000 -0.00121 -0.00117 2.10656 A49 2.10255 0.00002 0.00000 0.00014 0.00018 2.10273 D1 3.11066 0.00007 0.00000 0.02802 0.02810 3.13876 D2 -0.02631 0.00008 0.00000 0.02387 0.02392 -0.00238 D3 -3.11290 -0.00011 0.00000 -0.01738 -0.01747 -3.13037 D4 0.02514 -0.00007 0.00000 -0.01757 -0.01764 0.00749 D5 0.01738 -0.00005 0.00000 -0.02121 -0.02125 -0.00387 D6 2.69756 0.00004 0.00000 -0.04690 -0.04685 2.65071 D7 -1.92299 -0.00039 0.00000 -0.03746 -0.03730 -1.96029 D8 -3.11834 -0.00004 0.00000 -0.02648 -0.02655 3.13829 D9 -0.43816 0.00006 0.00000 -0.05217 -0.05215 -0.49031 D10 1.22448 -0.00037 0.00000 -0.04272 -0.04260 1.18187 D11 1.94255 -0.00014 0.00000 -0.00371 -0.00390 1.93865 D12 -2.67690 0.00008 0.00000 0.00193 0.00191 -2.67499 D13 -0.01426 0.00003 0.00000 0.00429 0.00432 -0.00994 D14 -1.20354 -0.00009 0.00000 -0.00396 -0.00412 -1.20766 D15 0.46019 0.00013 0.00000 0.00167 0.00169 0.46188 D16 3.12284 0.00008 0.00000 0.00403 0.00409 3.12693 D17 1.19815 -0.00002 0.00000 -0.02822 -0.02822 1.16993 D18 -0.90806 -0.00014 0.00000 -0.03128 -0.03127 -0.93934 D19 -3.14024 -0.00004 0.00000 -0.03021 -0.03017 3.11278 D20 -0.86459 0.00014 0.00000 -0.02421 -0.02421 -0.88879 D21 -2.97080 0.00003 0.00000 -0.02727 -0.02726 -2.99806 D22 1.08021 0.00012 0.00000 -0.02620 -0.02616 1.05405 D23 -2.97109 0.00013 0.00000 -0.02777 -0.02775 -2.99884 D24 1.20588 0.00002 0.00000 -0.03083 -0.03081 1.17507 D25 -1.02630 0.00012 0.00000 -0.02976 -0.02970 -1.05600 D26 -0.78144 -0.00008 0.00000 -0.03816 -0.03819 -0.81963 D27 1.23182 -0.00003 0.00000 -0.04033 -0.04031 1.19151 D28 -2.94714 -0.00004 0.00000 -0.03471 -0.03467 -2.98181 D29 1.02367 -0.00001 0.00000 -0.03296 -0.03289 0.99077 D30 3.03692 0.00004 0.00000 -0.03514 -0.03501 3.00191 D31 -1.14204 0.00003 0.00000 -0.02951 -0.02937 -1.17141 D32 2.76422 -0.00023 0.00000 -0.05315 -0.05324 2.71098 D33 -1.50571 -0.00018 0.00000 -0.05532 -0.05535 -1.56106 D34 0.59852 -0.00019 0.00000 -0.04970 -0.04972 0.54880 D35 2.95121 0.00005 0.00000 0.00549 0.00549 2.95670 D36 -0.01753 0.00003 0.00000 -0.00600 -0.00599 -0.02352 D37 1.20095 -0.00038 0.00000 -0.00018 -0.00026 1.20069 D38 -1.76779 -0.00040 0.00000 -0.01167 -0.01174 -1.77953 D39 -0.61227 0.00015 0.00000 0.02005 0.02014 -0.59213 D40 2.70218 0.00013 0.00000 0.00856 0.00866 2.71084 D41 -0.00186 0.00001 0.00000 0.01002 0.01003 0.00817 D42 -2.64971 -0.00013 0.00000 0.03815 0.03811 -2.61159 D43 1.84685 -0.00024 0.00000 0.02944 0.02951 1.87636 D44 -1.86099 0.00027 0.00000 0.01499 0.01498 -1.84600 D45 1.77435 0.00013 0.00000 0.04312 0.04307 1.81742 D46 -0.01227 0.00002 0.00000 0.03441 0.03447 0.02219 D47 2.62576 0.00006 0.00000 0.01393 0.01396 2.63971 D48 -0.02209 -0.00009 0.00000 0.04206 0.04204 0.01995 D49 -1.80872 -0.00020 0.00000 0.03334 0.03344 -1.77528 D50 -1.18199 0.00011 0.00000 -0.01918 -0.01915 -1.20115 D51 0.87966 -0.00007 0.00000 -0.01861 -0.01853 0.86114 D52 2.98863 -0.00007 0.00000 -0.02225 -0.02227 2.96636 D53 -3.12254 -0.00003 0.00000 -0.02716 -0.02719 3.13345 D54 -1.06088 -0.00021 0.00000 -0.02658 -0.02657 -1.08745 D55 1.04809 -0.00022 0.00000 -0.03023 -0.03031 1.01777 D56 0.92975 0.00004 0.00000 -0.02487 -0.02486 0.90489 D57 2.99140 -0.00014 0.00000 -0.02429 -0.02423 2.96717 D58 -1.18281 -0.00015 0.00000 -0.02794 -0.02798 -1.21079 D59 1.15912 0.00014 0.00000 -0.02803 -0.02811 1.13100 D60 -3.01744 0.00009 0.00000 -0.02814 -0.02822 -3.04566 D61 -1.00764 0.00020 0.00000 -0.02587 -0.02589 -1.03353 D62 2.96261 -0.00003 0.00000 -0.02153 -0.02157 2.94104 D63 -1.21394 -0.00008 0.00000 -0.02163 -0.02167 -1.23562 D64 0.79585 0.00003 0.00000 -0.01937 -0.01935 0.77651 D65 -0.55740 0.00009 0.00000 -0.03359 -0.03357 -0.59097 D66 1.54923 0.00003 0.00000 -0.03369 -0.03367 1.51555 D67 -2.72416 0.00014 0.00000 -0.03142 -0.03135 -2.75551 D68 -1.19366 0.00017 0.00000 -0.00095 -0.00087 -1.19453 D69 1.77718 0.00019 0.00000 0.01254 0.01262 1.78979 D70 -2.94122 0.00000 0.00000 -0.00987 -0.00987 -2.95109 D71 0.02961 0.00001 0.00000 0.00363 0.00362 0.03324 D72 0.59529 -0.00007 0.00000 0.00339 0.00336 0.59865 D73 -2.71706 -0.00005 0.00000 0.01689 0.01685 -2.70022 D74 -0.02550 0.00008 0.00000 0.05351 0.05352 0.02802 D75 -2.11404 0.00002 0.00000 0.05564 0.05566 -2.05838 D76 2.14437 -0.00022 0.00000 0.05163 0.05159 2.19596 D77 -2.19416 0.00025 0.00000 0.05731 0.05736 -2.13679 D78 2.00048 0.00019 0.00000 0.05943 0.05950 2.05998 D79 -0.02428 -0.00005 0.00000 0.05543 0.05543 0.03115 D80 2.06003 0.00013 0.00000 0.05956 0.05955 2.11958 D81 -0.02851 0.00006 0.00000 0.06168 0.06169 0.03317 D82 -2.05328 -0.00017 0.00000 0.05768 0.05762 -1.99567 D83 0.00291 -0.00004 0.00000 0.00255 0.00257 0.00548 D84 2.97218 -0.00003 0.00000 0.01387 0.01388 2.98606 D85 -2.96834 -0.00006 0.00000 -0.01083 -0.01081 -2.97915 D86 0.00094 -0.00005 0.00000 0.00049 0.00050 0.00144 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.123709 0.001800 NO RMS Displacement 0.027766 0.001200 NO Predicted change in Energy=-7.672636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.058076 0.025188 0.301258 2 6 0 1.406388 -1.123755 -0.190705 3 6 0 1.397390 1.155571 -0.219348 4 8 0 1.865217 -2.195893 0.169657 5 8 0 1.852356 2.240509 0.105881 6 6 0 -1.395879 1.351078 0.151151 7 1 0 -1.238816 2.438262 0.058581 8 6 0 0.265728 0.705948 -1.075041 9 1 0 -0.093848 1.336338 -1.891774 10 6 0 0.275727 -0.704692 -1.062983 11 1 0 -0.059128 -1.352419 -1.877153 12 6 0 -1.409991 -1.362041 0.141820 13 1 0 -1.255325 -2.448270 0.035947 14 6 0 -0.997191 0.748033 1.454124 15 1 0 0.022609 1.112665 1.755126 16 1 0 -1.711124 1.132975 2.235303 17 6 0 -1.025588 -0.773393 1.455314 18 1 0 -1.779085 -1.129581 2.212942 19 1 0 -0.030727 -1.176100 1.788066 20 6 0 -2.330751 -0.696495 -0.668559 21 6 0 -2.325509 0.700256 -0.660916 22 1 0 -2.928374 1.264036 -1.386873 23 1 0 -2.936387 -1.248747 -1.401047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409537 0.000000 3 C 1.409008 2.279524 0.000000 4 O 2.233319 1.220600 3.406244 0.000000 5 O 2.233415 3.406630 1.220598 4.436879 0.000000 6 C 3.702745 3.754246 2.824508 4.818308 3.368111 7 H 4.092838 4.443784 2.944847 5.578777 3.097853 8 C 2.360115 2.330444 1.488298 3.539537 2.503366 9 H 3.340551 3.346103 2.247994 4.534765 2.931870 10 C 2.360222 1.488247 2.330328 2.503909 3.539239 11 H 3.335540 2.245914 3.340625 2.933255 4.527177 12 C 3.738624 2.845934 3.788166 3.379804 4.860305 13 H 4.143309 2.981682 4.482158 3.133585 5.625587 14 C 3.344586 3.462115 2.949680 4.302317 3.487859 15 H 2.727538 3.271494 2.406326 4.105542 2.709246 16 H 4.378880 4.549420 3.960894 5.304571 4.296448 17 C 3.388002 2.957471 3.520826 3.468886 4.380313 18 H 4.439801 3.990588 4.607379 4.311957 5.383733 19 H 2.831393 2.446134 3.392037 2.693293 4.248408 20 C 4.552271 3.791714 4.187000 4.533977 5.169539 21 C 4.538427 4.180332 3.776543 5.161368 4.518287 22 H 5.408255 5.091417 4.481865 6.113298 5.102666 23 H 5.428206 4.510016 5.094976 5.140000 6.113739 6 7 8 9 10 6 C 0.000000 7 H 1.102365 0.000000 8 C 2.163487 2.559232 0.000000 9 H 2.422611 2.515765 1.092584 0.000000 10 C 2.914545 3.664684 1.410727 2.233670 0.000000 11 H 3.634531 4.416785 2.232888 2.689021 1.092955 12 C 2.713171 3.805067 2.926664 3.626153 2.173776 13 H 3.803691 4.886612 3.673825 4.403226 2.567456 14 C 1.490085 2.205175 2.827262 3.515276 3.172783 15 H 2.154457 2.495329 2.869559 3.655608 3.362825 16 H 2.119113 2.581660 3.879262 4.437308 4.266531 17 C 2.520185 3.508712 3.202912 4.064739 2.835482 18 H 3.248306 4.202697 4.285004 5.076364 3.890304 19 H 3.306018 4.184998 3.439095 4.456181 2.905962 20 C 2.395509 3.398199 2.978888 3.260736 2.636164 21 C 1.395433 2.172382 2.624127 2.626771 2.983616 22 H 2.172932 2.514508 3.257452 2.880051 3.774527 23 H 3.397289 4.313501 3.765721 3.873436 3.275356 11 12 13 14 15 11 H 0.000000 12 C 2.429233 0.000000 13 H 2.508332 1.102281 0.000000 14 C 4.048366 2.518920 3.506310 0.000000 15 H 4.390532 3.283180 4.155593 1.124078 0.000000 16 H 5.081198 3.270850 4.227320 1.126109 1.799115 17 C 3.517763 1.489812 2.207396 1.521692 2.178490 18 H 4.442610 2.116558 2.598571 2.170852 2.912622 19 H 3.669567 2.155706 2.487564 2.178958 2.289624 20 C 2.655410 1.395515 2.172921 2.893238 3.832181 21 C 3.290774 2.394917 3.397665 2.498021 3.394260 22 H 3.913922 3.396861 4.313319 3.473758 4.313163 23 H 2.918226 2.173283 2.515905 3.987432 4.928829 16 17 18 19 20 16 H 0.000000 17 C 2.170848 0.000000 18 H 2.263687 1.126334 0.000000 19 H 2.890602 1.123674 1.799844 0.000000 20 C 3.487594 2.494033 2.965627 3.399284 0.000000 21 C 2.992123 2.887884 3.450499 3.845029 1.396782 22 H 3.823485 3.981174 4.473134 4.942758 2.171822 23 H 4.516294 3.469282 3.796639 4.314925 1.099234 21 22 23 21 C 0.000000 22 H 1.099230 0.000000 23 H 2.172459 2.512835 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 8 0 2.088115 -0.025147 0.263793 2 6 0 1.410861 -1.152288 -0.243825 3 6 0 1.445737 1.126937 -0.231544 4 8 0 1.851415 -2.239374 0.093843 5 8 0 1.923892 2.196885 0.109685 6 6 0 -1.340533 1.369332 0.163154 7 1 0 -1.163136 2.454794 0.088919 8 6 0 0.299557 0.714661 -1.086722 9 1 0 -0.053542 1.366490 -1.889330 10 6 0 0.282361 -0.695898 -1.100023 11 1 0 -0.070718 -1.322263 -1.923159 12 6 0 -1.407172 -1.342404 0.105303 13 1 0 -1.274294 -2.429314 -0.021167 14 6 0 -0.944355 0.735305 1.452110 15 1 0 0.084413 1.074787 1.752008 16 1 0 -1.645157 1.119715 2.245348 17 6 0 -1.002158 -0.785069 1.426243 18 1 0 -1.757014 -1.140345 2.182946 19 1 0 -0.012938 -1.212754 1.744319 20 6 0 -2.320610 -0.644767 -0.686150 21 6 0 -2.288306 0.751260 -0.653514 22 1 0 -2.885287 1.339535 -1.364748 23 1 0 -2.941988 -1.171964 -1.423895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204261 0.8785454 0.6739245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3673101078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.010719 -0.000334 0.010268 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503580879372E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000043538 -0.000092978 0.000633485 2 6 -0.000317093 -0.000156095 0.000183920 3 6 0.000104169 0.000357249 -0.000229964 4 8 -0.000016471 0.000075910 -0.000195156 5 8 -0.000090029 0.000002631 -0.000019046 6 6 0.000764269 -0.000652058 -0.000622092 7 1 0.000077208 -0.000018055 -0.000099584 8 6 -0.000258917 0.000644099 0.000448132 9 1 0.000186814 0.000110799 -0.000168613 10 6 -0.000401613 -0.001201642 -0.000040203 11 1 -0.000489471 -0.000078985 0.000452733 12 6 0.001018449 0.001064755 -0.001185482 13 1 0.000090320 0.000195404 0.000019070 14 6 -0.000350488 0.000248852 0.000071408 15 1 0.000023432 0.000148296 0.000009530 16 1 -0.000139712 -0.000150340 -0.000040792 17 6 -0.000215275 -0.000254564 -0.000176206 18 1 0.000003994 0.000097589 0.000069361 19 1 0.000308060 -0.000107612 -0.000386483 20 6 0.000016105 0.000677438 0.000936790 21 6 -0.000492189 -0.001015732 0.000909516 22 1 0.000050157 -0.000012080 -0.000246465 23 1 0.000171819 0.000117119 -0.000323859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201642 RMS 0.000433793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500721 RMS 0.000212716 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05601 0.00187 0.00412 0.00870 0.01006 Eigenvalues --- 0.01198 0.01331 0.01529 0.01831 0.02250 Eigenvalues --- 0.02294 0.02516 0.02893 0.03237 0.03318 Eigenvalues --- 0.03405 0.03711 0.03873 0.03963 0.04046 Eigenvalues --- 0.04275 0.04554 0.04575 0.04900 0.06769 Eigenvalues --- 0.07092 0.07401 0.07884 0.08104 0.08575 Eigenvalues --- 0.09172 0.10018 0.10430 0.10698 0.12380 Eigenvalues --- 0.13778 0.15134 0.16946 0.18325 0.29021 Eigenvalues --- 0.30988 0.31993 0.32303 0.32386 0.32833 Eigenvalues --- 0.32866 0.33064 0.34145 0.36319 0.36464 Eigenvalues --- 0.38532 0.39756 0.40793 0.42752 0.43080 Eigenvalues --- 0.43750 0.49004 0.53259 0.54666 0.68073 Eigenvalues --- 0.75834 1.19509 1.20764 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D73 D39 1 -0.57351 -0.53987 -0.14844 0.14501 -0.14307 D47 D34 D72 D42 D65 1 -0.13826 0.13561 0.13098 0.13093 -0.12881 RFO step: Lambda0=1.651695013D-05 Lambda=-1.38016359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01673239 RMS(Int)= 0.00012413 Iteration 2 RMS(Cart)= 0.00015945 RMS(Int)= 0.00002705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66364 0.00037 0.00000 0.00019 0.00018 2.66382 R2 2.66264 0.00042 0.00000 0.00115 0.00114 2.66378 R3 2.30660 -0.00013 0.00000 -0.00008 -0.00008 2.30652 R4 2.81238 -0.00014 0.00000 0.00008 0.00009 2.81247 R5 2.30660 -0.00004 0.00000 -0.00011 -0.00011 2.30648 R6 2.81248 0.00000 0.00000 -0.00022 -0.00021 2.81226 R7 2.08317 0.00000 0.00000 -0.00013 -0.00013 2.08304 R8 4.08840 -0.00044 0.00000 0.01625 0.01623 4.10463 R9 2.81585 -0.00030 0.00000 -0.00070 -0.00069 2.81516 R10 2.63699 -0.00012 0.00000 -0.00229 -0.00230 2.63469 R11 2.06468 0.00013 0.00000 0.00015 0.00015 2.06483 R12 2.66589 0.00033 0.00000 -0.00102 -0.00104 2.66485 R13 2.06539 -0.00014 0.00000 -0.00071 -0.00071 2.06468 R14 4.10784 -0.00150 0.00000 -0.00965 -0.00965 4.09819 R15 2.08301 -0.00018 0.00000 0.00002 0.00002 2.08303 R16 2.81534 -0.00050 0.00000 0.00009 0.00010 2.81544 R17 2.63714 -0.00050 0.00000 -0.00229 -0.00227 2.63487 R18 2.12420 0.00007 0.00000 -0.00014 -0.00014 2.12405 R19 2.12804 0.00001 0.00000 0.00020 0.00020 2.12824 R20 2.87558 -0.00013 0.00000 0.00067 0.00070 2.87628 R21 2.12846 0.00001 0.00000 -0.00021 -0.00021 2.12825 R22 2.12344 0.00020 0.00000 0.00055 0.00055 2.12398 R23 2.63954 -0.00096 0.00000 0.00002 0.00003 2.63956 R24 2.07725 0.00006 0.00000 0.00040 0.00040 2.07765 R25 2.07724 0.00013 0.00000 0.00045 0.00045 2.07769 A1 1.88408 0.00000 0.00000 -0.00055 -0.00059 1.88348 A2 2.02543 0.00008 0.00000 0.00068 0.00069 2.02612 A3 1.90318 0.00003 0.00000 0.00031 0.00029 1.90348 A4 2.35457 -0.00011 0.00000 -0.00100 -0.00099 2.35358 A5 2.02624 0.00017 0.00000 0.00014 0.00015 2.02639 A6 1.90351 -0.00016 0.00000 -0.00028 -0.00030 1.90321 A7 2.35343 -0.00001 0.00000 0.00015 0.00015 2.35358 A8 1.70829 -0.00003 0.00000 -0.00441 -0.00439 1.70391 A9 2.02021 -0.00002 0.00000 0.00178 0.00181 2.02202 A10 2.10136 0.00009 0.00000 0.00108 0.00109 2.10246 A11 1.74104 -0.00013 0.00000 0.00039 0.00036 1.74141 A12 1.61356 0.00024 0.00000 0.00348 0.00349 1.61705 A13 2.09251 -0.00011 0.00000 -0.00272 -0.00276 2.08975 A14 1.73964 -0.00010 0.00000 -0.00158 -0.00155 1.73808 A15 2.10102 0.00000 0.00000 -0.00007 -0.00010 2.10092 A16 1.86689 0.00016 0.00000 0.00062 0.00062 1.86751 A17 1.56966 0.00026 0.00000 -0.00358 -0.00353 1.56613 A18 1.87420 -0.00027 0.00000 0.00002 -0.00007 1.87413 A19 2.19649 -0.00012 0.00000 0.00214 0.00216 2.19864 A20 1.86707 -0.00003 0.00000 -0.00010 -0.00015 1.86692 A21 2.09728 0.00016 0.00000 0.00411 0.00402 2.10130 A22 1.75092 -0.00023 0.00000 -0.01061 -0.01056 1.74037 A23 2.19452 0.00000 0.00000 0.00448 0.00448 2.19900 A24 1.87719 0.00011 0.00000 -0.00087 -0.00096 1.87623 A25 1.56687 -0.00013 0.00000 -0.00486 -0.00481 1.56205 A26 1.70717 -0.00022 0.00000 -0.00545 -0.00544 1.70173 A27 1.74069 -0.00008 0.00000 0.00156 0.00152 1.74221 A28 1.61640 0.00035 0.00000 0.00189 0.00190 1.61831 A29 2.02399 -0.00006 0.00000 -0.00150 -0.00147 2.02252 A30 2.10224 0.00009 0.00000 0.00038 0.00037 2.10261 A31 2.08723 -0.00005 0.00000 0.00193 0.00191 2.08914 A32 1.92369 -0.00009 0.00000 0.00064 0.00068 1.92437 A33 1.87404 0.00016 0.00000 -0.00127 -0.00125 1.87279 A34 1.98267 -0.00018 0.00000 -0.00127 -0.00137 1.98130 A35 1.85306 0.00001 0.00000 0.00187 0.00186 1.85492 A36 1.91883 0.00014 0.00000 0.00157 0.00160 1.92043 A37 1.90646 -0.00003 0.00000 -0.00144 -0.00141 1.90506 A38 1.98141 0.00003 0.00000 0.00000 -0.00010 1.98131 A39 1.87075 0.00008 0.00000 0.00206 0.00210 1.87285 A40 1.92615 -0.00023 0.00000 -0.00168 -0.00166 1.92449 A41 1.90624 -0.00013 0.00000 -0.00147 -0.00144 1.90480 A42 1.91987 0.00014 0.00000 0.00085 0.00088 1.92076 A43 1.85435 0.00011 0.00000 0.00028 0.00027 1.85462 A44 2.06151 0.00012 0.00000 0.00008 0.00007 2.06158 A45 2.10700 0.00006 0.00000 0.00085 0.00082 2.10783 A46 2.10377 -0.00021 0.00000 -0.00250 -0.00252 2.10125 A47 2.06243 0.00005 0.00000 -0.00077 -0.00080 2.06163 A48 2.10656 0.00004 0.00000 0.00121 0.00121 2.10777 A49 2.10273 -0.00012 0.00000 -0.00159 -0.00159 2.10114 D1 3.13876 -0.00006 0.00000 -0.01782 -0.01779 3.12097 D2 -0.00238 -0.00010 0.00000 -0.01534 -0.01532 -0.01770 D3 -3.13037 -0.00004 0.00000 0.00847 0.00844 -3.12194 D4 0.00749 0.00012 0.00000 0.00972 0.00969 0.01719 D5 -0.00387 0.00004 0.00000 0.01530 0.01529 0.01142 D6 2.65071 0.00027 0.00000 0.03170 0.03173 2.68244 D7 -1.96029 0.00002 0.00000 0.02056 0.02061 -1.93968 D8 3.13829 -0.00001 0.00000 0.01844 0.01842 -3.12647 D9 -0.49031 0.00022 0.00000 0.03485 0.03486 -0.45545 D10 1.18187 -0.00003 0.00000 0.02370 0.02374 1.20561 D11 1.93865 -0.00038 0.00000 -0.00053 -0.00060 1.93805 D12 -2.67499 -0.00013 0.00000 -0.00573 -0.00573 -2.68072 D13 -0.00994 -0.00010 0.00000 -0.00011 -0.00010 -0.01004 D14 -1.20766 -0.00017 0.00000 0.00105 0.00099 -1.20667 D15 0.46188 0.00008 0.00000 -0.00415 -0.00415 0.45774 D16 3.12693 0.00012 0.00000 0.00146 0.00149 3.12842 D17 1.16993 0.00008 0.00000 0.01639 0.01639 1.18633 D18 -0.93934 0.00004 0.00000 0.01733 0.01734 -0.92200 D19 3.11278 0.00013 0.00000 0.01644 0.01643 3.12921 D20 -0.88879 0.00014 0.00000 0.01561 0.01558 -0.87321 D21 -2.99806 0.00010 0.00000 0.01656 0.01653 -2.98154 D22 1.05405 0.00019 0.00000 0.01566 0.01562 1.06967 D23 -2.99884 0.00021 0.00000 0.01756 0.01756 -2.98128 D24 1.17507 0.00017 0.00000 0.01850 0.01851 1.19358 D25 -1.05600 0.00026 0.00000 0.01761 0.01760 -1.03840 D26 -0.81963 0.00005 0.00000 0.02462 0.02462 -0.79502 D27 1.19151 0.00011 0.00000 0.02647 0.02648 1.21799 D28 -2.98181 0.00007 0.00000 0.02299 0.02299 -2.95882 D29 0.99077 -0.00006 0.00000 0.02030 0.02031 1.01108 D30 3.00191 -0.00001 0.00000 0.02215 0.02217 3.02409 D31 -1.17141 -0.00004 0.00000 0.01866 0.01868 -1.15272 D32 2.71098 0.00012 0.00000 0.02394 0.02393 2.73491 D33 -1.56106 0.00017 0.00000 0.02579 0.02579 -1.53527 D34 0.54880 0.00014 0.00000 0.02231 0.02230 0.57110 D35 2.95670 -0.00010 0.00000 -0.00753 -0.00754 2.94916 D36 -0.02352 0.00013 0.00000 0.00065 0.00066 -0.02286 D37 1.20069 -0.00021 0.00000 -0.00465 -0.00469 1.19600 D38 -1.77953 0.00001 0.00000 0.00354 0.00351 -1.77602 D39 -0.59213 -0.00019 0.00000 -0.00672 -0.00671 -0.59884 D40 2.71084 0.00003 0.00000 0.00147 0.00149 2.71233 D41 0.00817 0.00004 0.00000 -0.00898 -0.00898 -0.00081 D42 -2.61159 -0.00027 0.00000 -0.02631 -0.02632 -2.63792 D43 1.87636 -0.00019 0.00000 -0.02135 -0.02134 1.85502 D44 -1.84600 0.00020 0.00000 -0.00747 -0.00746 -1.85347 D45 1.81742 -0.00011 0.00000 -0.02480 -0.02481 1.79261 D46 0.02219 -0.00003 0.00000 -0.01984 -0.01982 0.00237 D47 2.63971 0.00012 0.00000 -0.00379 -0.00377 2.63594 D48 0.01995 -0.00018 0.00000 -0.02112 -0.02112 -0.00116 D49 -1.77528 -0.00010 0.00000 -0.01616 -0.01613 -1.79141 D50 -1.20115 -0.00009 0.00000 0.01182 0.01181 -1.18933 D51 0.86114 -0.00023 0.00000 0.00917 0.00919 0.87033 D52 2.96636 -0.00021 0.00000 0.01182 0.01182 2.97818 D53 3.13345 0.00000 0.00000 0.01658 0.01660 -3.13313 D54 -1.08745 -0.00014 0.00000 0.01393 0.01398 -1.07347 D55 1.01777 -0.00012 0.00000 0.01658 0.01661 1.03438 D56 0.90489 0.00002 0.00000 0.01390 0.01391 0.91880 D57 2.96717 -0.00012 0.00000 0.01125 0.01129 2.97846 D58 -1.21079 -0.00010 0.00000 0.01390 0.01392 -1.19687 D59 1.13100 0.00031 0.00000 0.01983 0.01982 1.15083 D60 -3.04566 0.00022 0.00000 0.01940 0.01940 -3.02626 D61 -1.03353 0.00028 0.00000 0.02002 0.02002 -1.01351 D62 2.94104 0.00000 0.00000 0.01396 0.01396 2.95500 D63 -1.23562 -0.00009 0.00000 0.01354 0.01353 -1.22209 D64 0.77651 -0.00003 0.00000 0.01415 0.01416 0.79066 D65 -0.59097 -0.00004 0.00000 0.01616 0.01616 -0.57481 D66 1.51555 -0.00013 0.00000 0.01574 0.01574 1.53129 D67 -2.75551 -0.00007 0.00000 0.01635 0.01636 -2.73915 D68 -1.19453 0.00000 0.00000 -0.00325 -0.00322 -1.19774 D69 1.78979 -0.00019 0.00000 -0.01475 -0.01473 1.77506 D70 -2.95109 0.00003 0.00000 0.00193 0.00194 -2.94915 D71 0.03324 -0.00016 0.00000 -0.00958 -0.00958 0.02366 D72 0.59865 0.00011 0.00000 0.00003 0.00002 0.59867 D73 -2.70022 -0.00008 0.00000 -0.01147 -0.01150 -2.71171 D74 0.02802 -0.00008 0.00000 -0.02538 -0.02537 0.00266 D75 -2.05838 -0.00011 0.00000 -0.02696 -0.02695 -2.08534 D76 2.19596 -0.00026 0.00000 -0.02694 -0.02694 2.16902 D77 -2.13679 0.00006 0.00000 -0.02651 -0.02649 -2.16328 D78 2.05998 0.00003 0.00000 -0.02810 -0.02808 2.03191 D79 0.03115 -0.00011 0.00000 -0.02807 -0.02807 0.00308 D80 2.11958 -0.00001 0.00000 -0.02883 -0.02883 2.09075 D81 0.03317 -0.00004 0.00000 -0.03042 -0.03042 0.00276 D82 -1.99567 -0.00018 0.00000 -0.03039 -0.03041 -2.02607 D83 0.00548 0.00003 0.00000 -0.00452 -0.00452 0.00095 D84 2.98606 -0.00018 0.00000 -0.01242 -0.01242 2.97364 D85 -2.97915 0.00019 0.00000 0.00664 0.00664 -2.97251 D86 0.00144 -0.00001 0.00000 -0.00126 -0.00126 0.00018 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.063995 0.001800 NO RMS Displacement 0.016726 0.001200 NO Predicted change in Energy=-6.265135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.045606 0.002746 0.315586 2 6 0 1.398838 -1.138111 -0.201320 3 6 0 1.397497 1.141483 -0.204260 4 8 0 1.858847 -2.216255 0.138918 5 8 0 1.855347 2.221193 0.133840 6 6 0 -1.402489 1.355315 0.147036 7 1 0 -1.243878 2.441463 0.046137 8 6 0 0.271809 0.704806 -1.074223 9 1 0 -0.078867 1.345291 -1.887067 10 6 0 0.272023 -0.705369 -1.071975 11 1 0 -0.079282 -1.348817 -1.882094 12 6 0 -1.401236 -1.355820 0.144680 13 1 0 -1.240814 -2.441476 0.041422 14 6 0 -1.008282 0.759922 1.454467 15 1 0 0.000229 1.143999 1.768743 16 1 0 -1.741205 1.129657 2.225494 17 6 0 -1.009511 -0.762136 1.453799 18 1 0 -1.745221 -1.131086 2.222552 19 1 0 -0.002747 -1.148450 1.770792 20 6 0 -2.329193 -0.698331 -0.661993 21 6 0 -2.330187 0.698465 -0.660283 22 1 0 -2.931744 1.255079 -1.393183 23 1 0 -2.929775 -1.254095 -1.396298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409630 0.000000 3 C 1.409612 2.279596 0.000000 4 O 2.233843 1.220559 3.406614 0.000000 5 O 2.233996 3.406708 1.220538 4.437452 0.000000 6 C 3.707724 3.766425 2.830028 4.836579 3.370967 7 H 4.103736 4.456291 2.954574 5.597307 3.108280 8 C 2.360258 2.329914 1.488185 3.538785 2.503286 9 H 3.341780 3.345540 2.247894 4.532545 2.931288 10 C 2.360582 1.488293 2.330339 2.503407 3.539162 11 H 3.342405 2.248163 3.346281 2.931431 4.533404 12 C 3.708859 2.829758 3.767119 3.371725 4.837404 13 H 4.104869 2.953887 4.456303 3.109362 5.597789 14 C 3.346132 3.484019 2.946988 4.336903 3.475593 15 H 2.756390 3.323444 2.417665 4.171581 2.697169 16 H 4.388349 4.570784 3.969293 5.339410 4.301355 17 C 3.348778 2.946340 3.488067 3.474313 4.341654 18 H 4.392319 3.969926 4.575004 4.302142 5.344585 19 H 2.763806 2.419457 3.332462 2.696062 4.181701 20 C 4.537184 3.782042 4.181226 4.526061 5.164044 21 C 4.536950 4.182019 3.781514 5.165494 4.524161 22 H 5.409458 5.089384 4.490965 6.111240 5.116778 23 H 5.409678 4.492028 5.087733 5.119917 6.108711 6 7 8 9 10 6 C 0.000000 7 H 1.102296 0.000000 8 C 2.172075 2.562906 0.000000 9 H 2.426861 2.509207 1.092661 0.000000 10 C 2.921711 3.667517 1.410177 2.234436 0.000000 11 H 3.630506 4.409147 2.234567 2.694113 1.092582 12 C 2.711136 3.801819 2.920785 3.629416 2.168671 13 H 3.801699 4.882942 3.664940 4.405542 2.557811 14 C 1.489721 2.206009 2.834774 3.517431 3.188913 15 H 2.154578 2.489696 2.889481 3.662201 3.400545 16 H 2.117932 2.591865 3.888554 4.441061 4.277114 17 C 2.519060 3.507063 3.191332 4.058169 2.832858 18 H 3.256903 4.213221 4.278742 5.079188 3.886440 19 H 3.296165 4.171608 3.406472 4.427693 2.890180 20 C 2.393902 3.396714 2.983947 3.277372 2.633336 21 C 1.394216 2.171898 2.634724 2.644206 2.985254 22 H 2.172772 2.515560 3.266081 2.896717 3.769702 23 H 3.394628 4.310455 3.767117 3.889131 3.264629 11 12 13 14 15 11 H 0.000000 12 C 2.419799 0.000000 13 H 2.498595 1.102292 0.000000 14 C 4.054931 2.519191 3.507095 0.000000 15 H 4.421432 3.294052 4.168867 1.124001 0.000000 16 H 5.077115 3.259288 4.215869 1.126215 1.800394 17 C 3.512507 1.489867 2.206466 1.522059 2.179934 18 H 4.435187 2.118109 2.594008 2.170010 2.903196 19 H 3.659177 2.154766 2.489065 2.180149 2.292452 20 C 2.640810 1.394316 2.172076 2.889760 3.837820 21 C 3.278835 2.393951 3.396815 2.494670 3.395513 22 H 3.893051 3.394741 4.310667 3.471886 4.313534 23 H 2.893144 2.172876 2.515850 3.984377 4.934902 16 17 18 19 20 16 H 0.000000 17 C 2.170201 0.000000 18 H 2.260748 1.126221 0.000000 19 H 2.901510 1.123964 1.800168 0.000000 20 C 3.467687 2.494436 2.974710 3.396086 0.000000 21 C 2.976665 2.889098 3.464128 3.839036 1.396797 22 H 3.811553 3.983647 4.491676 4.936264 2.171063 23 H 4.495815 3.471670 3.809774 4.313828 1.099444 21 22 23 21 C 0.000000 22 H 1.099468 0.000000 23 H 2.171109 2.509176 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 8 0 2.077355 -0.000184 0.274892 2 6 0 1.425128 -1.139822 -0.237829 3 6 0 1.426002 1.139773 -0.238180 4 8 0 1.886931 -2.218800 0.097298 5 8 0 1.887749 2.218652 0.097265 6 6 0 -1.370710 1.355930 0.136970 7 1 0 -1.211887 2.442037 0.035964 8 6 0 0.292586 0.705183 -1.099107 9 1 0 -0.064305 1.346934 -1.908239 10 6 0 0.291434 -0.704993 -1.098455 11 1 0 -0.067326 -1.347176 -1.906308 12 6 0 -1.372141 -1.355200 0.131538 13 1 0 -1.213662 -2.440894 0.025704 14 6 0 -0.966072 0.758666 1.440354 15 1 0 0.045432 1.141402 1.746543 16 1 0 -1.692100 1.128235 2.217955 17 6 0 -0.968802 -0.763389 1.437976 18 1 0 -1.698362 -1.132498 2.212492 19 1 0 0.040221 -1.151043 1.746026 20 6 0 -2.306223 -0.695891 -0.666533 21 6 0 -2.305830 0.700903 -0.663235 22 1 0 -2.913001 1.258936 -1.390403 23 1 0 -2.913525 -1.250233 -1.396372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200268 0.8804199 0.6751758 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5255028898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.006514 -0.000419 -0.007681 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504177150959E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000010881 -0.000025779 -0.000041742 2 6 -0.000002585 -0.000063381 0.000107726 3 6 -0.000085961 -0.000021411 0.000007297 4 8 -0.000068810 0.000041428 -0.000004768 5 8 -0.000014992 -0.000019052 0.000013563 6 6 0.000111179 0.000079355 -0.000056279 7 1 0.000060715 -0.000042222 -0.000021209 8 6 0.000018214 0.000027564 -0.000027600 9 1 -0.000113885 -0.000023664 0.000135720 10 6 0.000196317 0.000120252 -0.000073248 11 1 0.000094080 0.000022874 -0.000106414 12 6 0.000119909 -0.000012681 0.000121779 13 1 -0.000044408 0.000007293 0.000082534 14 6 -0.000034836 -0.000001853 -0.000020636 15 1 0.000019152 0.000000806 -0.000037720 16 1 0.000015413 -0.000009969 -0.000002164 17 6 -0.000125414 -0.000081658 0.000014495 18 1 -0.000001956 -0.000011635 -0.000014914 19 1 0.000051734 0.000029514 -0.000078534 20 6 -0.000157643 0.000050624 0.000067715 21 6 -0.000008125 -0.000064384 -0.000043480 22 1 -0.000018792 0.000014179 -0.000006061 23 1 -0.000020186 -0.000016199 -0.000016059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196317 RMS 0.000064628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176475 RMS 0.000042549 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05590 0.00162 0.00406 0.00834 0.01011 Eigenvalues --- 0.01216 0.01339 0.01512 0.01867 0.02260 Eigenvalues --- 0.02296 0.02497 0.02839 0.03215 0.03324 Eigenvalues --- 0.03446 0.03707 0.03904 0.03962 0.04050 Eigenvalues --- 0.04273 0.04560 0.04569 0.04935 0.06782 Eigenvalues --- 0.07088 0.07405 0.07888 0.08104 0.08602 Eigenvalues --- 0.09259 0.09961 0.10411 0.10801 0.12376 Eigenvalues --- 0.13781 0.15127 0.16949 0.18316 0.29033 Eigenvalues --- 0.30994 0.31994 0.32303 0.32387 0.32828 Eigenvalues --- 0.32869 0.33067 0.34148 0.36318 0.36464 Eigenvalues --- 0.38535 0.39744 0.40768 0.42758 0.43132 Eigenvalues --- 0.43752 0.48997 0.53279 0.54710 0.68086 Eigenvalues --- 0.75839 1.19508 1.20771 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D73 D39 1 -0.56780 -0.54168 -0.14838 0.14511 -0.14313 D47 D34 D42 D72 D65 1 -0.14261 0.13508 0.13169 0.13003 -0.12863 RFO step: Lambda0=1.339745059D-08 Lambda=-6.34339574D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239284 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 -0.00003 0.00000 0.00006 0.00006 2.66388 R2 2.66378 0.00003 0.00000 -0.00028 -0.00028 2.66350 R3 2.30652 -0.00006 0.00000 -0.00006 -0.00006 2.30647 R4 2.81247 -0.00003 0.00000 -0.00029 -0.00029 2.81218 R5 2.30648 -0.00002 0.00000 -0.00001 -0.00001 2.30647 R6 2.81226 -0.00005 0.00000 0.00032 0.00031 2.81258 R7 2.08304 -0.00003 0.00000 -0.00005 -0.00005 2.08299 R8 4.10463 -0.00015 0.00000 -0.00763 -0.00764 4.09699 R9 2.81516 -0.00004 0.00000 0.00034 0.00034 2.81551 R10 2.63469 0.00007 0.00000 0.00047 0.00047 2.63516 R11 2.06483 -0.00008 0.00000 -0.00022 -0.00022 2.06461 R12 2.66485 -0.00007 0.00000 0.00017 0.00017 2.66502 R13 2.06468 0.00004 0.00000 -0.00018 -0.00018 2.06450 R14 4.09819 0.00018 0.00000 0.00696 0.00696 4.10516 R15 2.08303 -0.00002 0.00000 -0.00010 -0.00010 2.08293 R16 2.81544 -0.00013 0.00000 -0.00024 -0.00024 2.81520 R17 2.63487 0.00011 0.00000 -0.00008 -0.00008 2.63479 R18 2.12405 0.00001 0.00000 0.00007 0.00007 2.12413 R19 2.12824 -0.00001 0.00000 -0.00017 -0.00017 2.12807 R20 2.87628 -0.00001 0.00000 0.00020 0.00020 2.87648 R21 2.12825 -0.00001 0.00000 -0.00009 -0.00009 2.12816 R22 2.12398 0.00001 0.00000 0.00015 0.00015 2.12413 R23 2.63956 0.00000 0.00000 -0.00029 -0.00029 2.63928 R24 2.07765 0.00003 0.00000 0.00009 0.00009 2.07774 R25 2.07769 0.00002 0.00000 0.00004 0.00004 2.07773 A1 1.88348 -0.00001 0.00000 -0.00009 -0.00009 1.88340 A2 2.02612 0.00005 0.00000 0.00001 0.00001 2.02613 A3 1.90348 -0.00004 0.00000 0.00000 0.00000 1.90348 A4 2.35358 -0.00002 0.00000 -0.00001 -0.00001 2.35357 A5 2.02639 -0.00001 0.00000 0.00002 0.00002 2.02641 A6 1.90321 0.00001 0.00000 0.00027 0.00026 1.90348 A7 2.35358 0.00000 0.00000 -0.00028 -0.00028 2.35330 A8 1.70391 -0.00003 0.00000 -0.00164 -0.00164 1.70226 A9 2.02202 0.00001 0.00000 -0.00017 -0.00017 2.02186 A10 2.10246 0.00002 0.00000 0.00034 0.00034 2.10280 A11 1.74141 -0.00008 0.00000 0.00073 0.00073 1.74214 A12 1.61705 0.00009 0.00000 0.00285 0.00285 1.61989 A13 2.08975 -0.00002 0.00000 -0.00095 -0.00096 2.08880 A14 1.73808 -0.00006 0.00000 -0.00136 -0.00136 1.73672 A15 2.10092 0.00005 0.00000 0.00053 0.00052 2.10144 A16 1.86751 -0.00003 0.00000 -0.00046 -0.00046 1.86706 A17 1.56613 -0.00006 0.00000 -0.00102 -0.00102 1.56511 A18 1.87413 0.00009 0.00000 0.00182 0.00182 1.87596 A19 2.19864 0.00000 0.00000 0.00024 0.00024 2.19888 A20 1.86692 0.00006 0.00000 0.00027 0.00027 1.86719 A21 2.10130 -0.00001 0.00000 0.00042 0.00042 2.10172 A22 1.74037 -0.00008 0.00000 -0.00317 -0.00317 1.73719 A23 2.19900 -0.00004 0.00000 0.00037 0.00037 2.19937 A24 1.87623 -0.00006 0.00000 -0.00196 -0.00196 1.87427 A25 1.56205 0.00010 0.00000 0.00257 0.00257 1.56462 A26 1.70173 0.00004 0.00000 0.00080 0.00080 1.70253 A27 1.74221 -0.00008 0.00000 -0.00168 -0.00168 1.74053 A28 1.61831 0.00007 0.00000 0.00057 0.00057 1.61887 A29 2.02252 -0.00002 0.00000 -0.00043 -0.00043 2.02209 A30 2.10261 0.00001 0.00000 0.00048 0.00048 2.10308 A31 2.08914 0.00000 0.00000 0.00008 0.00008 2.08921 A32 1.92437 -0.00004 0.00000 -0.00052 -0.00052 1.92385 A33 1.87279 0.00001 0.00000 0.00053 0.00053 1.87332 A34 1.98130 0.00003 0.00000 -0.00019 -0.00019 1.98111 A35 1.85492 0.00001 0.00000 0.00035 0.00035 1.85526 A36 1.92043 0.00000 0.00000 -0.00010 -0.00010 1.92032 A37 1.90506 -0.00001 0.00000 0.00000 0.00000 1.90506 A38 1.98131 0.00001 0.00000 -0.00012 -0.00012 1.98119 A39 1.87285 0.00000 0.00000 0.00007 0.00007 1.87292 A40 1.92449 -0.00003 0.00000 -0.00044 -0.00044 1.92405 A41 1.90480 0.00001 0.00000 0.00028 0.00028 1.90508 A42 1.92076 -0.00001 0.00000 -0.00038 -0.00038 1.92038 A43 1.85462 0.00003 0.00000 0.00067 0.00067 1.85529 A44 2.06158 -0.00001 0.00000 0.00000 0.00000 2.06158 A45 2.10783 0.00001 0.00000 -0.00004 -0.00004 2.10779 A46 2.10125 0.00000 0.00000 -0.00003 -0.00003 2.10122 A47 2.06163 -0.00002 0.00000 -0.00020 -0.00020 2.06143 A48 2.10777 0.00001 0.00000 0.00002 0.00002 2.10779 A49 2.10114 0.00001 0.00000 0.00018 0.00018 2.10132 D1 3.12097 0.00004 0.00000 0.00074 0.00074 3.12172 D2 -0.01770 0.00003 0.00000 0.00037 0.00037 -0.01733 D3 -3.12194 -0.00002 0.00000 0.00044 0.00044 -3.12150 D4 0.01719 -0.00001 0.00000 0.00093 0.00093 0.01812 D5 0.01142 -0.00004 0.00000 -0.00158 -0.00158 0.00984 D6 2.68244 -0.00002 0.00000 0.00051 0.00051 2.68295 D7 -1.93968 0.00004 0.00000 0.00172 0.00172 -1.93796 D8 -3.12647 -0.00005 0.00000 -0.00206 -0.00206 -3.12853 D9 -0.45545 -0.00003 0.00000 0.00004 0.00004 -0.45542 D10 1.20561 0.00004 0.00000 0.00125 0.00125 1.20686 D11 1.93805 0.00004 0.00000 -0.00062 -0.00062 1.93742 D12 -2.68072 -0.00005 0.00000 -0.00253 -0.00253 -2.68326 D13 -0.01004 -0.00002 0.00000 -0.00193 -0.00193 -0.01197 D14 -1.20667 0.00006 0.00000 0.00001 0.00001 -1.20667 D15 0.45774 -0.00004 0.00000 -0.00190 -0.00190 0.45584 D16 3.12842 0.00000 0.00000 -0.00130 -0.00130 3.12712 D17 1.18633 0.00002 0.00000 0.00143 0.00143 1.18776 D18 -0.92200 -0.00001 0.00000 0.00122 0.00122 -0.92078 D19 3.12921 -0.00001 0.00000 0.00094 0.00094 3.13015 D20 -0.87321 0.00004 0.00000 0.00186 0.00187 -0.87134 D21 -2.98154 0.00001 0.00000 0.00166 0.00166 -2.97988 D22 1.06967 0.00000 0.00000 0.00137 0.00137 1.07104 D23 -2.98128 0.00005 0.00000 0.00208 0.00208 -2.97920 D24 1.19358 0.00002 0.00000 0.00187 0.00187 1.19545 D25 -1.03840 0.00002 0.00000 0.00159 0.00159 -1.03681 D26 -0.79502 0.00003 0.00000 0.00073 0.00073 -0.79429 D27 1.21799 0.00003 0.00000 0.00116 0.00116 1.21915 D28 -2.95882 0.00004 0.00000 0.00141 0.00141 -2.95741 D29 1.01108 -0.00005 0.00000 -0.00081 -0.00081 1.01027 D30 3.02409 -0.00005 0.00000 -0.00038 -0.00038 3.02370 D31 -1.15272 -0.00004 0.00000 -0.00014 -0.00014 -1.15286 D32 2.73491 0.00000 0.00000 0.00274 0.00274 2.73765 D33 -1.53527 0.00001 0.00000 0.00317 0.00317 -1.53210 D34 0.57110 0.00002 0.00000 0.00342 0.00342 0.57452 D35 2.94916 0.00000 0.00000 0.00024 0.00025 2.94941 D36 -0.02286 -0.00001 0.00000 0.00018 0.00018 -0.02268 D37 1.19600 -0.00002 0.00000 0.00039 0.00039 1.19639 D38 -1.77602 -0.00003 0.00000 0.00032 0.00032 -1.77570 D39 -0.59884 0.00002 0.00000 -0.00199 -0.00199 -0.60083 D40 2.71233 0.00001 0.00000 -0.00206 -0.00206 2.71027 D41 -0.00081 0.00003 0.00000 0.00208 0.00208 0.00126 D42 -2.63792 0.00000 0.00000 -0.00018 -0.00018 -2.63810 D43 1.85502 -0.00006 0.00000 -0.00218 -0.00218 1.85284 D44 -1.85347 0.00008 0.00000 0.00306 0.00306 -1.85041 D45 1.79261 0.00005 0.00000 0.00080 0.00080 1.79341 D46 0.00237 -0.00001 0.00000 -0.00120 -0.00120 0.00116 D47 2.63594 0.00009 0.00000 0.00281 0.00281 2.63875 D48 -0.00116 0.00005 0.00000 0.00055 0.00055 -0.00061 D49 -1.79141 -0.00001 0.00000 -0.00145 -0.00145 -1.79286 D50 -1.18933 0.00003 0.00000 -0.00039 -0.00039 -1.18972 D51 0.87033 0.00000 0.00000 -0.00103 -0.00103 0.86930 D52 2.97818 0.00000 0.00000 -0.00109 -0.00109 2.97709 D53 -3.13313 0.00001 0.00000 0.00119 0.00119 -3.13194 D54 -1.07347 -0.00002 0.00000 0.00055 0.00055 -1.07292 D55 1.03438 -0.00002 0.00000 0.00050 0.00050 1.03488 D56 0.91880 0.00003 0.00000 0.00024 0.00024 0.91904 D57 2.97846 0.00000 0.00000 -0.00040 -0.00040 2.97807 D58 -1.19687 0.00000 0.00000 -0.00045 -0.00045 -1.19733 D59 1.15083 0.00001 0.00000 0.00067 0.00067 1.15149 D60 -3.02626 0.00002 0.00000 0.00099 0.00099 -3.02527 D61 -1.01351 0.00004 0.00000 0.00159 0.00159 -1.01192 D62 2.95500 0.00001 0.00000 0.00055 0.00055 2.95555 D63 -1.22209 0.00002 0.00000 0.00087 0.00087 -1.22121 D64 0.79066 0.00004 0.00000 0.00147 0.00147 0.79214 D65 -0.57481 -0.00003 0.00000 0.00099 0.00099 -0.57382 D66 1.53129 -0.00001 0.00000 0.00131 0.00131 1.53260 D67 -2.73915 0.00001 0.00000 0.00191 0.00191 -2.73723 D68 -1.19774 0.00009 0.00000 0.00220 0.00220 -1.19555 D69 1.77506 0.00006 0.00000 0.00174 0.00174 1.77680 D70 -2.94915 0.00000 0.00000 0.00085 0.00085 -2.94830 D71 0.02366 -0.00004 0.00000 0.00039 0.00039 0.02405 D72 0.59867 0.00004 0.00000 0.00059 0.00059 0.59926 D73 -2.71171 0.00001 0.00000 0.00014 0.00014 -2.71157 D74 0.00266 0.00000 0.00000 -0.00286 -0.00286 -0.00020 D75 -2.08534 -0.00001 0.00000 -0.00306 -0.00306 -2.08840 D76 2.16902 -0.00005 0.00000 -0.00381 -0.00381 2.16521 D77 -2.16328 0.00003 0.00000 -0.00195 -0.00195 -2.16524 D78 2.03191 0.00002 0.00000 -0.00216 -0.00216 2.02975 D79 0.00308 -0.00002 0.00000 -0.00291 -0.00291 0.00017 D80 2.09075 0.00002 0.00000 -0.00231 -0.00231 2.08844 D81 0.00276 0.00001 0.00000 -0.00252 -0.00252 0.00024 D82 -2.02607 -0.00002 0.00000 -0.00327 -0.00327 -2.02934 D83 0.00095 -0.00002 0.00000 0.00007 0.00007 0.00103 D84 2.97364 -0.00002 0.00000 0.00012 0.00012 2.97377 D85 -2.97251 0.00001 0.00000 0.00053 0.00053 -2.97198 D86 0.00018 0.00001 0.00000 0.00058 0.00058 0.00076 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009276 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-3.165153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.042377 0.002501 0.319383 2 6 0 1.397305 -1.138007 -0.200497 3 6 0 1.395554 1.141421 -0.201258 4 8 0 1.856008 -2.216380 0.140672 5 8 0 1.852426 2.220941 0.138748 6 6 0 -1.400255 1.354455 0.144453 7 1 0 -1.240435 2.440309 0.042577 8 6 0 0.271479 0.705587 -1.074009 9 1 0 -0.079173 1.347270 -1.885763 10 6 0 0.273371 -0.704680 -1.074319 11 1 0 -0.075911 -1.347345 -1.885805 12 6 0 -1.402256 -1.356380 0.144980 13 1 0 -1.242269 -2.442118 0.042475 14 6 0 -1.006865 0.760005 1.452766 15 1 0 0.001711 1.144300 1.766705 16 1 0 -1.739941 1.130016 2.223379 17 6 0 -1.007872 -0.762160 1.452912 18 1 0 -1.741649 -1.131088 2.223449 19 1 0 0.000122 -1.147789 1.767090 20 6 0 -2.331055 -0.698833 -0.660598 21 6 0 -2.330554 0.697812 -0.660468 22 1 0 -2.932984 1.254422 -1.392684 23 1 0 -2.933367 -1.254784 -1.393418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409663 0.000000 3 C 1.409463 2.279429 0.000000 4 O 2.233854 1.220530 3.406430 0.000000 5 O 2.233873 3.406575 1.220532 4.437323 0.000000 6 C 3.702714 3.762672 2.825146 4.832611 3.366119 7 H 4.098340 4.452090 2.948730 5.593062 3.102122 8 C 2.360498 2.330096 1.488352 3.538937 2.503292 9 H 3.342462 3.346149 2.248278 4.533318 2.931386 10 C 2.360486 1.488142 2.330155 2.503235 3.538955 11 H 3.342467 2.248211 3.346172 2.931577 4.533207 12 C 3.707084 2.829238 3.766515 3.369853 4.836344 13 H 4.103869 2.954166 4.456374 3.108042 5.597367 14 C 3.340096 3.480770 2.941579 4.333186 3.469368 15 H 2.750048 3.320616 2.411573 4.168522 2.689711 16 H 4.382056 4.567430 3.963625 5.335437 4.294287 17 C 3.342696 2.942771 3.483728 3.469661 4.336729 18 H 4.385128 3.965929 4.570071 4.296389 5.338487 19 H 2.754964 2.413217 3.325975 2.689133 4.175029 20 C 4.536423 3.782226 4.181524 4.525094 5.163869 21 C 4.534985 4.180758 3.780416 5.163491 4.522829 22 H 5.408576 5.088854 4.490936 6.110000 5.116599 23 H 5.410405 4.493486 5.089460 5.120177 6.109992 6 7 8 9 10 6 C 0.000000 7 H 1.102270 0.000000 8 C 2.168035 2.557716 0.000000 9 H 2.422207 2.502352 1.092547 0.000000 10 C 2.920011 3.664699 1.410268 2.234552 0.000000 11 H 3.629815 4.406937 2.234775 2.694617 1.092486 12 C 2.710836 3.801516 2.922163 3.631004 2.172356 13 H 3.801227 4.882427 3.666881 4.407988 2.561852 14 C 1.489902 2.206039 2.832263 3.514437 3.189116 15 H 2.154384 2.489012 2.887023 3.658998 3.400579 16 H 2.118418 2.592734 3.885707 4.437387 4.277189 17 C 2.519144 3.506984 3.190039 4.056960 2.834040 18 H 3.258327 4.214533 4.277767 5.078554 3.888110 19 H 3.294727 4.169817 3.403010 4.424358 2.888705 20 C 2.393844 3.396781 2.986049 3.280021 2.637087 21 C 1.394466 2.172309 2.634701 2.644212 2.986415 22 H 2.173029 2.516152 3.266705 2.897583 3.770961 23 H 3.394644 4.310663 3.770426 3.893521 3.269190 11 12 13 14 15 11 H 0.000000 12 C 2.425564 0.000000 13 H 2.505431 1.102238 0.000000 14 C 4.056310 2.519072 3.506840 0.000000 15 H 4.422120 3.294619 4.169274 1.124039 0.000000 16 H 5.078554 3.258212 4.214755 1.126124 1.800585 17 C 3.515398 1.489739 2.206022 1.522165 2.179980 18 H 4.439303 2.118012 2.593227 2.170275 2.902638 19 H 3.659131 2.154394 2.488597 2.180023 2.292089 20 C 2.647144 1.394271 2.172281 2.889290 3.838064 21 C 3.281391 2.393781 3.396712 2.494349 3.395582 22 H 3.895539 3.394676 4.310755 3.471450 4.313502 23 H 2.901045 2.172853 2.516220 3.983911 4.935247 16 17 18 19 20 16 H 0.000000 17 C 2.170224 0.000000 18 H 2.261105 1.126172 0.000000 19 H 2.902484 1.124042 1.800641 0.000000 20 C 3.465752 2.494343 2.975226 3.395528 0.000000 21 C 2.975265 2.889183 3.465351 3.838141 1.396646 22 H 3.809822 3.983726 4.492922 4.935372 2.171054 23 H 4.493636 3.471571 3.810147 4.313422 1.099494 21 22 23 21 C 0.000000 22 H 1.099489 0.000000 23 H 2.170998 2.509206 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 8 0 2.075254 -0.001573 0.274946 2 6 0 1.423198 -1.140619 -0.239396 3 6 0 1.425152 1.138809 -0.238359 4 8 0 1.883507 -2.220006 0.096360 5 8 0 1.887133 2.217316 0.097939 6 6 0 -1.366737 1.356099 0.135253 7 1 0 -1.206169 2.441773 0.032644 8 6 0 0.291762 0.705494 -1.100250 9 1 0 -0.065884 1.348391 -1.907982 10 6 0 0.291353 -0.704773 -1.101680 11 1 0 -0.067011 -1.346224 -1.910161 12 6 0 -1.373149 -1.354729 0.133681 13 1 0 -1.215956 -2.440643 0.028745 14 6 0 -0.961351 0.759969 1.439131 15 1 0 0.050915 1.142377 1.743344 16 1 0 -1.686139 1.130553 2.217272 17 6 0 -0.964837 -0.762192 1.438098 18 1 0 -1.691530 -1.130545 2.215591 19 1 0 0.045596 -1.149705 1.741953 20 6 0 -2.308825 -0.695035 -0.662124 21 6 0 -2.306047 0.701607 -0.660908 22 1 0 -2.914808 1.259777 -1.386672 23 1 0 -2.919285 -1.249424 -1.389364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202452 0.8814660 0.6757667 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6157336318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000483 0.000323 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504182011384E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000060930 -0.000029654 -0.000054188 2 6 0.000004069 -0.000052994 -0.000117282 3 6 -0.000043609 0.000067938 -0.000044950 4 8 0.000006436 -0.000047107 0.000023863 5 8 0.000020727 0.000043697 -0.000000583 6 6 -0.000016878 0.000044243 0.000139234 7 1 -0.000024658 0.000012048 0.000008966 8 6 0.000081209 -0.000146612 0.000004108 9 1 0.000023920 -0.000007741 -0.000073831 10 6 -0.000096730 0.000122181 0.000203334 11 1 -0.000058919 0.000008995 0.000013934 12 6 0.000184376 -0.000009622 -0.000037042 13 1 -0.000010575 0.000009572 -0.000015236 14 6 -0.000012187 -0.000052458 -0.000041940 15 1 -0.000044812 -0.000011813 0.000076112 16 1 -0.000001211 0.000014772 -0.000008779 17 6 -0.000039863 0.000045148 -0.000004551 18 1 0.000020255 -0.000002319 0.000008491 19 1 -0.000040318 0.000009973 0.000049304 20 6 0.000014072 -0.000065965 -0.000074922 21 6 -0.000009913 0.000049682 -0.000066072 22 1 -0.000000610 0.000005771 0.000001255 23 1 -0.000015712 -0.000007738 0.000010777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203334 RMS 0.000058790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144337 RMS 0.000037732 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05572 -0.00169 0.00383 0.00858 0.01117 Eigenvalues --- 0.01282 0.01358 0.01504 0.01865 0.02292 Eigenvalues --- 0.02420 0.02567 0.02817 0.03291 0.03340 Eigenvalues --- 0.03571 0.03745 0.03959 0.04046 0.04102 Eigenvalues --- 0.04407 0.04554 0.04795 0.04959 0.07060 Eigenvalues --- 0.07173 0.07472 0.07890 0.08107 0.08656 Eigenvalues --- 0.09425 0.09960 0.10423 0.11374 0.12374 Eigenvalues --- 0.13782 0.15125 0.16951 0.18312 0.29037 Eigenvalues --- 0.31016 0.31995 0.32303 0.32388 0.32831 Eigenvalues --- 0.32877 0.33069 0.34148 0.36318 0.36466 Eigenvalues --- 0.38545 0.39747 0.40766 0.42761 0.43174 Eigenvalues --- 0.43755 0.48998 0.53290 0.54747 0.68095 Eigenvalues --- 0.75840 1.19508 1.20805 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D39 D73 1 -0.57826 -0.53196 -0.15059 -0.14642 0.14382 D47 D34 D42 D72 D65 1 -0.13985 0.13939 0.13063 0.12940 -0.12668 RFO step: Lambda0=2.206507704D-08 Lambda=-1.69425868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07105039 RMS(Int)= 0.00292965 Iteration 2 RMS(Cart)= 0.00355432 RMS(Int)= 0.00059794 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00059792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66388 0.00001 0.00000 0.00266 0.00245 2.66633 R2 2.66350 0.00004 0.00000 0.00275 0.00257 2.66606 R3 2.30647 0.00005 0.00000 0.00026 0.00026 2.30673 R4 2.81218 -0.00002 0.00000 -0.00397 -0.00392 2.80826 R5 2.30647 0.00005 0.00000 0.00018 0.00018 2.30666 R6 2.81258 -0.00001 0.00000 -0.00043 -0.00034 2.81224 R7 2.08299 0.00001 0.00000 -0.00040 -0.00040 2.08259 R8 4.09699 0.00014 0.00000 -0.01318 -0.01329 4.08370 R9 2.81551 0.00003 0.00000 -0.00159 -0.00170 2.81381 R10 2.63516 0.00002 0.00000 0.00434 0.00432 2.63948 R11 2.06461 0.00004 0.00000 0.00189 0.00189 2.06651 R12 2.66502 -0.00003 0.00000 -0.00487 -0.00486 2.66016 R13 2.06450 0.00000 0.00000 -0.00001 -0.00001 2.06449 R14 4.10516 -0.00010 0.00000 0.02900 0.02896 4.13412 R15 2.08293 -0.00001 0.00000 -0.00022 -0.00022 2.08271 R16 2.81520 0.00005 0.00000 -0.00140 -0.00131 2.81389 R17 2.63479 0.00001 0.00000 0.00235 0.00259 2.63738 R18 2.12413 -0.00002 0.00000 -0.00317 -0.00317 2.12096 R19 2.12807 0.00000 0.00000 0.00168 0.00168 2.12975 R20 2.87648 -0.00001 0.00000 -0.00044 -0.00045 2.87602 R21 2.12816 -0.00001 0.00000 -0.00180 -0.00180 2.12636 R22 2.12413 -0.00003 0.00000 0.00032 0.00032 2.12446 R23 2.63928 0.00001 0.00000 0.00181 0.00206 2.64133 R24 2.07774 0.00001 0.00000 0.00063 0.00063 2.07837 R25 2.07773 0.00000 0.00000 -0.00044 -0.00044 2.07730 A1 1.88340 0.00000 0.00000 0.00047 0.00032 1.88372 A2 2.02613 0.00001 0.00000 0.00170 0.00165 2.02778 A3 1.90348 -0.00001 0.00000 -0.00342 -0.00333 1.90015 A4 2.35357 0.00000 0.00000 0.00173 0.00168 2.35526 A5 2.02641 0.00002 0.00000 0.00042 0.00028 2.02668 A6 1.90348 -0.00002 0.00000 -0.00157 -0.00149 1.90198 A7 2.35330 0.00000 0.00000 0.00111 0.00095 2.35425 A8 1.70226 0.00002 0.00000 -0.01434 -0.01426 1.68800 A9 2.02186 0.00001 0.00000 0.00883 0.00947 2.03132 A10 2.10280 -0.00002 0.00000 -0.00064 -0.00054 2.10226 A11 1.74214 0.00009 0.00000 0.04085 0.04025 1.78239 A12 1.61989 -0.00009 0.00000 0.00325 0.00381 1.62370 A13 2.08880 0.00000 0.00000 -0.01999 -0.02117 2.06762 A14 1.73672 0.00007 0.00000 0.03135 0.03172 1.76844 A15 2.10144 -0.00004 0.00000 -0.00245 -0.00248 2.09897 A16 1.86706 0.00002 0.00000 -0.00064 -0.00072 1.86634 A17 1.56511 0.00000 0.00000 -0.03260 -0.03193 1.53318 A18 1.87596 -0.00005 0.00000 0.00946 0.00797 1.88393 A19 2.19888 0.00001 0.00000 0.00151 0.00173 2.20061 A20 1.86719 0.00001 0.00000 0.00483 0.00466 1.87185 A21 2.10172 -0.00004 0.00000 0.00566 0.00513 2.10685 A22 1.73719 0.00005 0.00000 -0.01957 -0.01905 1.71815 A23 2.19937 0.00001 0.00000 0.00696 0.00708 2.20645 A24 1.87427 0.00005 0.00000 -0.01042 -0.01175 1.86253 A25 1.56462 -0.00007 0.00000 -0.00552 -0.00488 1.55974 A26 1.70253 -0.00002 0.00000 -0.00219 -0.00191 1.70062 A27 1.74053 0.00011 0.00000 0.00025 -0.00050 1.74003 A28 1.61887 -0.00007 0.00000 -0.02109 -0.02072 1.59816 A29 2.02209 0.00003 0.00000 0.00148 0.00212 2.02421 A30 2.10308 -0.00003 0.00000 -0.00445 -0.00450 2.09859 A31 2.08921 0.00000 0.00000 0.01214 0.01126 2.10047 A32 1.92385 0.00005 0.00000 0.01322 0.01442 1.93827 A33 1.87332 -0.00003 0.00000 -0.01479 -0.01385 1.85947 A34 1.98111 0.00000 0.00000 -0.00052 -0.00407 1.97703 A35 1.85526 -0.00002 0.00000 0.00322 0.00275 1.85802 A36 1.92032 -0.00004 0.00000 0.00005 0.00102 1.92134 A37 1.90506 0.00003 0.00000 -0.00145 -0.00046 1.90460 A38 1.98119 -0.00001 0.00000 -0.00046 -0.00367 1.97752 A39 1.87292 0.00000 0.00000 0.01180 0.01278 1.88570 A40 1.92405 0.00004 0.00000 -0.00344 -0.00252 1.92154 A41 1.90508 0.00002 0.00000 0.00324 0.00425 1.90933 A42 1.92038 -0.00002 0.00000 -0.00519 -0.00436 1.91602 A43 1.85529 -0.00002 0.00000 -0.00578 -0.00624 1.84904 A44 2.06158 0.00000 0.00000 0.00194 0.00131 2.06289 A45 2.10779 0.00000 0.00000 -0.00238 -0.00207 2.10571 A46 2.10122 0.00001 0.00000 -0.00101 -0.00073 2.10049 A47 2.06143 -0.00001 0.00000 -0.00584 -0.00673 2.05470 A48 2.10779 0.00000 0.00000 0.00342 0.00384 2.11163 A49 2.10132 0.00001 0.00000 0.00245 0.00291 2.10424 D1 3.12172 0.00000 0.00000 -0.01661 -0.01610 3.10562 D2 -0.01733 0.00001 0.00000 -0.02059 -0.02023 -0.03756 D3 -3.12150 0.00000 0.00000 0.03281 0.03233 -3.08917 D4 0.01812 -0.00002 0.00000 0.01333 0.01302 0.03114 D5 0.00984 0.00001 0.00000 0.02026 0.02005 0.02988 D6 2.68295 -0.00001 0.00000 0.05497 0.05513 2.73808 D7 -1.93796 -0.00007 0.00000 0.03787 0.03890 -1.89906 D8 -3.12853 0.00002 0.00000 0.01522 0.01481 -3.11372 D9 -0.45542 0.00000 0.00000 0.04992 0.04990 -0.40552 D10 1.20686 -0.00006 0.00000 0.03283 0.03366 1.24052 D11 1.93742 0.00001 0.00000 0.02188 0.02089 1.95831 D12 -2.68326 0.00005 0.00000 0.00181 0.00168 -2.68158 D13 -0.01197 0.00003 0.00000 -0.00061 -0.00045 -0.01242 D14 -1.20667 -0.00003 0.00000 -0.00278 -0.00358 -1.21025 D15 0.45584 0.00001 0.00000 -0.02286 -0.02279 0.43304 D16 3.12712 -0.00001 0.00000 -0.02528 -0.02492 3.10220 D17 1.18776 -0.00003 0.00000 0.04372 0.04333 1.23109 D18 -0.92078 0.00000 0.00000 0.04954 0.04961 -0.87116 D19 3.13015 0.00000 0.00000 0.05853 0.05836 -3.09468 D20 -0.87134 -0.00007 0.00000 0.02845 0.02757 -0.84378 D21 -2.97988 -0.00004 0.00000 0.03427 0.03385 -2.94603 D22 1.07104 -0.00004 0.00000 0.04327 0.04259 1.11364 D23 -2.97920 -0.00007 0.00000 0.04169 0.04152 -2.93768 D24 1.19545 -0.00004 0.00000 0.04751 0.04781 1.24326 D25 -1.03681 -0.00004 0.00000 0.05651 0.05655 -0.98026 D26 -0.79429 -0.00001 0.00000 0.10285 0.10257 -0.69171 D27 1.21915 -0.00003 0.00000 0.10533 0.10551 1.32466 D28 -2.95741 -0.00001 0.00000 0.09296 0.09305 -2.86436 D29 1.01027 0.00006 0.00000 0.11098 0.11127 1.12154 D30 3.02370 0.00005 0.00000 0.11346 0.11420 3.13791 D31 -1.15286 0.00007 0.00000 0.10110 0.10175 -1.05111 D32 2.73765 0.00001 0.00000 0.13421 0.13363 2.87128 D33 -1.53210 0.00000 0.00000 0.13669 0.13657 -1.39554 D34 0.57452 0.00002 0.00000 0.12432 0.12411 0.69863 D35 2.94941 0.00000 0.00000 0.00187 0.00193 2.95134 D36 -0.02268 -0.00001 0.00000 0.00148 0.00152 -0.02116 D37 1.19639 0.00004 0.00000 0.01679 0.01639 1.21279 D38 -1.77570 0.00003 0.00000 0.01639 0.01599 -1.75971 D39 -0.60083 -0.00002 0.00000 -0.02912 -0.02845 -0.62928 D40 2.71027 -0.00003 0.00000 -0.02951 -0.02885 2.68142 D41 0.00126 -0.00002 0.00000 -0.01163 -0.01162 -0.01036 D42 -2.63810 0.00002 0.00000 -0.04834 -0.04857 -2.68667 D43 1.85284 0.00007 0.00000 -0.03589 -0.03585 1.81699 D44 -1.85041 -0.00009 0.00000 -0.05051 -0.05049 -1.90090 D45 1.79341 -0.00005 0.00000 -0.08722 -0.08743 1.70598 D46 0.00116 0.00000 0.00000 -0.07477 -0.07471 -0.07354 D47 2.63875 -0.00006 0.00000 -0.01565 -0.01544 2.62332 D48 -0.00061 -0.00002 0.00000 -0.05236 -0.05238 -0.05299 D49 -1.79286 0.00003 0.00000 -0.03991 -0.03966 -1.83252 D50 -1.18972 0.00004 0.00000 0.05348 0.05369 -1.13603 D51 0.86930 0.00009 0.00000 0.05450 0.05528 0.92458 D52 2.97709 0.00009 0.00000 0.06220 0.06214 3.03923 D53 -3.13194 -0.00001 0.00000 0.05922 0.05944 -3.07250 D54 -1.07292 0.00004 0.00000 0.06024 0.06103 -1.01188 D55 1.03488 0.00004 0.00000 0.06793 0.06790 1.10277 D56 0.91904 0.00000 0.00000 0.05637 0.05642 0.97546 D57 2.97807 0.00005 0.00000 0.05739 0.05801 3.03607 D58 -1.19733 0.00004 0.00000 0.06508 0.06487 -1.13245 D59 1.15149 -0.00004 0.00000 0.07997 0.07954 1.23103 D60 -3.02527 -0.00003 0.00000 0.09189 0.09147 -2.93380 D61 -1.01192 -0.00004 0.00000 0.08981 0.08985 -0.92207 D62 2.95555 0.00001 0.00000 0.07801 0.07769 3.03324 D63 -1.22121 0.00002 0.00000 0.08994 0.08963 -1.13159 D64 0.79214 0.00001 0.00000 0.08785 0.08800 0.88014 D65 -0.57382 -0.00002 0.00000 0.10153 0.10146 -0.47236 D66 1.53260 -0.00001 0.00000 0.11345 0.11340 1.64600 D67 -2.73723 -0.00002 0.00000 0.11137 0.11177 -2.62546 D68 -1.19555 -0.00006 0.00000 0.00395 0.00449 -1.19105 D69 1.77680 -0.00005 0.00000 -0.00584 -0.00521 1.77160 D70 -2.94830 0.00000 0.00000 0.02004 0.01982 -2.92848 D71 0.02405 0.00002 0.00000 0.01025 0.01012 0.03417 D72 0.59926 0.00002 0.00000 -0.00615 -0.00665 0.59261 D73 -2.71157 0.00004 0.00000 -0.01594 -0.01635 -2.72792 D74 -0.00020 0.00001 0.00000 -0.14999 -0.14983 -0.15003 D75 -2.08840 0.00000 0.00000 -0.16691 -0.16666 -2.25506 D76 2.16521 0.00003 0.00000 -0.15887 -0.15911 2.00610 D77 -2.16524 -0.00004 0.00000 -0.16702 -0.16660 -2.33184 D78 2.02975 -0.00004 0.00000 -0.18394 -0.18343 1.84632 D79 0.00017 -0.00001 0.00000 -0.17590 -0.17588 -0.17571 D80 2.08844 -0.00001 0.00000 -0.17010 -0.17023 1.91820 D81 0.00024 -0.00001 0.00000 -0.18702 -0.18706 -0.18682 D82 -2.02934 0.00002 0.00000 -0.17898 -0.17951 -2.20885 D83 0.00103 0.00000 0.00000 -0.02728 -0.02712 -0.02609 D84 2.97377 0.00000 0.00000 -0.02678 -0.02661 2.94715 D85 -2.97198 -0.00002 0.00000 -0.01738 -0.01731 -2.98930 D86 0.00076 -0.00001 0.00000 -0.01688 -0.01681 -0.01605 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.352247 0.001800 NO RMS Displacement 0.071031 0.001200 NO Predicted change in Energy=-5.019395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.052382 -0.078207 0.303151 2 6 0 1.391551 -1.186520 -0.267601 3 6 0 1.425117 1.093043 -0.171324 4 8 0 1.841580 -2.285659 0.014187 5 8 0 1.918602 2.150129 0.187810 6 6 0 -1.400492 1.362899 0.129709 7 1 0 -1.233906 2.445196 0.005545 8 6 0 0.287566 0.710281 -1.051169 9 1 0 -0.053149 1.388960 -1.838033 10 6 0 0.263548 -0.696302 -1.101681 11 1 0 -0.139599 -1.309474 -1.911005 12 6 0 -1.387827 -1.343782 0.178821 13 1 0 -1.220904 -2.429471 0.088879 14 6 0 -1.083984 0.793987 1.468848 15 1 0 -0.150473 1.252123 1.891180 16 1 0 -1.926342 1.097123 2.153464 17 6 0 -0.965975 -0.723352 1.465041 18 1 0 -1.607751 -1.150138 2.284856 19 1 0 0.089152 -1.023505 1.710950 20 6 0 -2.322238 -0.706207 -0.638609 21 6 0 -2.320285 0.690953 -0.678611 22 1 0 -2.906914 1.229273 -1.436533 23 1 0 -2.923892 -1.281876 -1.357102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410961 0.000000 3 C 1.410821 2.281842 0.000000 4 O 2.236242 1.220670 3.409323 0.000000 5 O 2.235327 3.408579 1.220630 4.439853 0.000000 6 C 3.745559 3.801697 2.854384 4.882248 3.411670 7 H 4.154013 4.489655 2.988311 5.642666 3.171528 8 C 2.360184 2.330368 1.488172 3.539152 2.503699 9 H 3.342232 3.344625 2.247389 4.530292 2.927665 10 C 2.357015 1.486067 2.327351 2.502279 3.536123 11 H 3.350117 2.249514 3.353641 2.929909 4.539831 12 C 3.667721 2.819392 3.738097 3.367982 4.810403 13 H 4.035933 2.914949 4.413302 3.066768 5.553290 14 C 3.457797 3.614683 3.012504 4.489897 3.534926 15 H 3.023936 3.603492 2.600329 4.472950 2.826474 16 H 4.542610 4.699468 4.078839 5.496995 4.444796 17 C 3.297981 2.962179 3.419694 3.525357 4.267201 18 H 4.297995 3.938549 4.501440 4.282899 5.265409 19 H 2.594178 2.374338 3.131698 2.746460 3.967216 20 C 4.518694 3.763054 4.183100 4.500910 5.179416 21 C 4.547051 4.179900 3.800927 5.163458 4.565966 22 H 5.415775 5.067471 4.515064 6.083381 5.174173 23 H 5.382245 4.451871 5.095114 5.059421 6.133120 6 7 8 9 10 6 C 0.000000 7 H 1.102059 0.000000 8 C 2.161001 2.538002 0.000000 9 H 2.384957 2.430761 1.093549 0.000000 10 C 2.919873 3.652031 1.407694 2.234017 0.000000 11 H 3.591092 4.355252 2.236336 2.700805 1.092480 12 C 2.707157 3.796061 2.922156 3.649240 2.187683 13 H 3.796839 4.875397 3.665138 4.433628 2.573890 14 C 1.489004 2.211385 2.870303 3.514552 3.262579 15 H 2.162776 2.480498 3.023721 3.732992 3.595135 16 H 2.107781 2.628750 3.914168 4.418832 4.313695 17 C 2.514829 3.498802 3.155628 4.025595 2.846142 18 H 3.317072 4.273341 4.264088 5.085472 3.895685 19 H 3.227117 4.085435 3.267214 4.293661 2.836965 20 C 2.391888 3.395695 2.997953 3.313172 2.626941 21 C 1.396750 2.173858 2.634399 2.640336 2.963048 22 H 2.177218 2.521312 3.259227 2.886290 3.724485 23 H 3.395024 4.313227 3.791537 3.950421 3.250832 11 12 13 14 15 11 H 0.000000 12 C 2.434466 0.000000 13 H 2.534393 1.102122 0.000000 14 C 4.091432 2.515263 3.509094 0.000000 15 H 4.584595 3.346931 4.236537 1.122362 0.000000 16 H 5.050155 3.185472 4.146929 1.127013 1.801813 17 C 3.524787 1.489045 2.206728 1.521926 2.179253 18 H 4.448157 2.126322 2.570730 2.172515 2.837164 19 H 3.640420 2.152083 2.514776 2.176726 2.295297 20 C 2.597467 1.395643 2.170671 2.867966 3.866711 21 C 3.205603 2.396834 3.396281 2.480047 3.409812 22 H 3.785286 3.396705 4.307658 3.457425 4.321130 23 H 2.838989 2.173106 2.511574 3.959856 4.966321 16 17 18 19 20 16 H 0.000000 17 C 2.170337 0.000000 18 H 2.273532 1.125219 0.000000 19 H 2.958901 1.124213 1.795796 0.000000 20 C 3.347299 2.503016 3.042074 3.381702 0.000000 21 C 2.888047 2.903387 3.560822 3.801940 1.397734 22 H 3.723851 3.999890 4.604145 4.894698 2.173617 23 H 4.356469 3.479925 3.874718 4.307915 1.099825 21 22 23 21 C 0.000000 22 H 1.099258 0.000000 23 H 2.171807 2.512462 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 8 0 2.074979 0.046024 0.298350 2 6 0 1.469118 -1.116278 -0.223952 3 6 0 1.398483 1.164454 -0.232576 4 8 0 1.966624 -2.179663 0.110317 5 8 0 1.840966 2.258307 0.079885 6 6 0 -1.438481 1.318472 0.042057 7 1 0 -1.320350 2.400429 -0.131002 8 6 0 0.285604 0.690263 -1.099350 9 1 0 -0.080118 1.315941 -1.918266 10 6 0 0.325823 -0.716785 -1.085160 11 1 0 -0.043454 -1.384134 -1.867330 12 6 0 -1.303279 -1.379718 0.215804 13 1 0 -1.086616 -2.459627 0.176754 14 6 0 -1.105749 0.826507 1.407484 15 1 0 -0.196948 1.345653 1.812779 16 1 0 -1.965722 1.121874 2.073339 17 6 0 -0.918947 -0.682441 1.474116 18 1 0 -1.546345 -1.100118 2.309601 19 1 0 0.146991 -0.922518 1.738679 20 6 0 -2.259991 -0.823573 -0.634621 21 6 0 -2.321197 0.568921 -0.738901 22 1 0 -2.926400 1.044627 -1.523631 23 1 0 -2.829898 -1.458405 -1.328745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175558 0.8733901 0.6720563 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9527796982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.017620 0.005532 -0.017368 Ang= 2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495933205702E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000177901 0.000235664 -0.000671792 2 6 0.000427629 0.000762233 0.001099859 3 6 0.001193514 -0.000445557 0.000703743 4 8 -0.000103625 0.000626780 -0.000048182 5 8 -0.001061546 -0.000871252 0.000595056 6 6 -0.003581445 0.000720331 -0.000653660 7 1 -0.000061551 -0.000009363 0.000548525 8 6 -0.000301906 0.000933224 -0.001035858 9 1 0.000791048 -0.000384845 -0.000420330 10 6 -0.000594167 -0.001382464 -0.000146487 11 1 0.000711163 0.000359821 -0.000252136 12 6 -0.003084706 0.000444160 -0.001509070 13 1 0.000105733 -0.000100210 0.000275630 14 6 0.000574820 -0.000200334 0.000450939 15 1 0.001013282 0.000034746 -0.001558849 16 1 0.000446793 -0.000031999 0.000597373 17 6 0.000933471 0.000366365 -0.000525337 18 1 -0.000831143 0.000175047 -0.000385760 19 1 0.000113009 -0.000442553 0.000482109 20 6 0.001503341 -0.000824425 0.001177451 21 6 0.001389732 0.000099353 0.001009139 22 1 0.000123601 -0.000147867 0.000085000 23 1 0.000115053 0.000083148 0.000182635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581445 RMS 0.000884463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979177 RMS 0.000462735 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05550 0.00168 0.00430 0.00880 0.01122 Eigenvalues --- 0.01304 0.01358 0.01503 0.01865 0.02290 Eigenvalues --- 0.02428 0.02570 0.02824 0.03294 0.03342 Eigenvalues --- 0.03566 0.03743 0.03958 0.04050 0.04101 Eigenvalues --- 0.04406 0.04544 0.04807 0.04937 0.07054 Eigenvalues --- 0.07190 0.07463 0.07887 0.08106 0.08650 Eigenvalues --- 0.09430 0.09930 0.10409 0.11494 0.12375 Eigenvalues --- 0.13754 0.15106 0.16972 0.18276 0.29021 Eigenvalues --- 0.31004 0.31978 0.32302 0.32389 0.32822 Eigenvalues --- 0.32876 0.33069 0.34147 0.36314 0.36461 Eigenvalues --- 0.38521 0.39735 0.40723 0.42725 0.43151 Eigenvalues --- 0.43703 0.48983 0.53271 0.54745 0.68079 Eigenvalues --- 0.75820 1.19506 1.20820 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D73 D39 1 0.57770 0.53266 0.14716 -0.14561 0.14297 D47 D42 D34 D65 D72 1 0.14039 -0.13319 -0.13222 0.13104 -0.13003 RFO step: Lambda0=4.327843163D-05 Lambda=-1.18319143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04352909 RMS(Int)= 0.00120286 Iteration 2 RMS(Cart)= 0.00145773 RMS(Int)= 0.00024101 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00024101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66633 -0.00035 0.00000 -0.00191 -0.00201 2.66433 R2 2.66606 -0.00068 0.00000 -0.00246 -0.00256 2.66350 R3 2.30673 -0.00061 0.00000 -0.00027 -0.00027 2.30646 R4 2.80826 0.00050 0.00000 0.00253 0.00258 2.81084 R5 2.30666 -0.00101 0.00000 -0.00032 -0.00032 2.30634 R6 2.81224 0.00046 0.00000 0.00093 0.00096 2.81319 R7 2.08259 -0.00008 0.00000 0.00017 0.00017 2.08276 R8 4.08370 0.00050 0.00000 0.00518 0.00514 4.08884 R9 2.81381 -0.00031 0.00000 0.00209 0.00204 2.81585 R10 2.63948 -0.00119 0.00000 -0.00348 -0.00355 2.63593 R11 2.06651 -0.00018 0.00000 -0.00121 -0.00121 2.06530 R12 2.66016 -0.00005 0.00000 0.00467 0.00473 2.66488 R13 2.06449 -0.00028 0.00000 -0.00018 -0.00018 2.06431 R14 4.13412 0.00054 0.00000 -0.02351 -0.02351 4.11061 R15 2.08271 0.00009 0.00000 0.00040 0.00040 2.08311 R16 2.81389 -0.00012 0.00000 0.00158 0.00163 2.81552 R17 2.63738 -0.00198 0.00000 -0.00298 -0.00286 2.63452 R18 2.12096 0.00027 0.00000 0.00234 0.00234 2.12330 R19 2.12975 0.00002 0.00000 -0.00124 -0.00124 2.12850 R20 2.87602 -0.00035 0.00000 -0.00006 -0.00004 2.87598 R21 2.12636 0.00013 0.00000 0.00146 0.00146 2.12782 R22 2.12446 0.00033 0.00000 -0.00009 -0.00009 2.12437 R23 2.64133 0.00070 0.00000 -0.00172 -0.00166 2.63967 R24 2.07837 -0.00023 0.00000 -0.00060 -0.00060 2.07776 R25 2.07730 -0.00020 0.00000 0.00009 0.00009 2.07739 A1 1.88372 -0.00005 0.00000 0.00003 -0.00006 1.88366 A2 2.02778 -0.00033 0.00000 -0.00161 -0.00165 2.02613 A3 1.90015 0.00026 0.00000 0.00262 0.00269 1.90284 A4 2.35526 0.00007 0.00000 -0.00101 -0.00105 2.35421 A5 2.02668 -0.00014 0.00000 -0.00006 -0.00015 2.02654 A6 1.90198 0.00022 0.00000 0.00141 0.00141 1.90340 A7 2.35425 -0.00007 0.00000 -0.00093 -0.00101 2.35324 A8 1.68800 0.00022 0.00000 0.01256 0.01248 1.70048 A9 2.03132 -0.00026 0.00000 -0.00886 -0.00857 2.02276 A10 2.10226 0.00047 0.00000 0.00234 0.00237 2.10463 A11 1.78239 -0.00126 0.00000 -0.03222 -0.03242 1.74997 A12 1.62370 0.00056 0.00000 -0.00027 0.00002 1.62372 A13 2.06762 0.00000 0.00000 0.01503 0.01449 2.08211 A14 1.76844 -0.00072 0.00000 -0.02187 -0.02178 1.74665 A15 2.09897 0.00034 0.00000 0.00005 0.00008 2.09905 A16 1.86634 -0.00009 0.00000 -0.00005 -0.00008 1.86626 A17 1.53318 0.00048 0.00000 0.02791 0.02815 1.56133 A18 1.88393 0.00011 0.00000 -0.00284 -0.00335 1.88057 A19 2.20061 -0.00021 0.00000 -0.00357 -0.00357 2.19705 A20 1.87185 -0.00033 0.00000 -0.00338 -0.00350 1.86835 A21 2.10685 0.00049 0.00000 -0.00213 -0.00245 2.10441 A22 1.71815 -0.00011 0.00000 0.01279 0.01294 1.73109 A23 2.20645 -0.00027 0.00000 -0.00775 -0.00774 2.19871 A24 1.86253 -0.00011 0.00000 0.00746 0.00706 1.86958 A25 1.55974 0.00047 0.00000 0.00847 0.00870 1.56844 A26 1.70062 0.00021 0.00000 0.00507 0.00514 1.70576 A27 1.74003 -0.00126 0.00000 -0.00231 -0.00266 1.73737 A28 1.59816 0.00081 0.00000 0.01332 0.01351 1.61167 A29 2.02421 -0.00028 0.00000 -0.00408 -0.00380 2.02041 A30 2.09859 0.00036 0.00000 0.00433 0.00423 2.10282 A31 2.10047 0.00001 0.00000 -0.00614 -0.00646 2.09401 A32 1.93827 -0.00067 0.00000 -0.01237 -0.01186 1.92641 A33 1.85947 0.00032 0.00000 0.00927 0.00964 1.86911 A34 1.97703 0.00004 0.00000 0.00464 0.00319 1.98022 A35 1.85802 0.00029 0.00000 0.00028 0.00009 1.85811 A36 1.92134 0.00056 0.00000 -0.00019 0.00019 1.92153 A37 1.90460 -0.00053 0.00000 -0.00141 -0.00101 1.90359 A38 1.97752 0.00025 0.00000 0.00535 0.00404 1.98156 A39 1.88570 0.00003 0.00000 -0.00956 -0.00914 1.87655 A40 1.92154 -0.00039 0.00000 0.00115 0.00150 1.92304 A41 1.90933 -0.00042 0.00000 -0.00408 -0.00368 1.90564 A42 1.91602 0.00038 0.00000 0.00321 0.00356 1.91959 A43 1.84904 0.00013 0.00000 0.00356 0.00337 1.85241 A44 2.06289 0.00015 0.00000 0.00001 -0.00021 2.06268 A45 2.10571 -0.00012 0.00000 0.00075 0.00084 2.10656 A46 2.10049 -0.00001 0.00000 0.00082 0.00091 2.10140 A47 2.05470 0.00026 0.00000 0.00592 0.00552 2.06022 A48 2.11163 -0.00008 0.00000 -0.00312 -0.00294 2.10869 A49 2.10424 -0.00017 0.00000 -0.00254 -0.00233 2.10191 D1 3.10562 0.00014 0.00000 0.01103 0.01119 3.11681 D2 -0.03756 0.00009 0.00000 0.01581 0.01592 -0.02164 D3 -3.08917 -0.00044 0.00000 -0.03369 -0.03385 -3.12302 D4 0.03114 -0.00027 0.00000 -0.01740 -0.01750 0.01365 D5 0.02988 0.00012 0.00000 -0.00816 -0.00823 0.02165 D6 2.73808 -0.00021 0.00000 -0.03760 -0.03756 2.70053 D7 -1.89906 0.00038 0.00000 -0.02026 -0.01993 -1.91899 D8 -3.11372 0.00006 0.00000 -0.00210 -0.00223 -3.11595 D9 -0.40552 -0.00026 0.00000 -0.03154 -0.03156 -0.43708 D10 1.24052 0.00032 0.00000 -0.01420 -0.01393 1.22659 D11 1.95831 0.00012 0.00000 0.00008 -0.00024 1.95808 D12 -2.68158 0.00034 0.00000 0.01999 0.01997 -2.66161 D13 -0.01242 0.00034 0.00000 0.01231 0.01236 -0.00006 D14 -1.21025 0.00034 0.00000 0.02075 0.02049 -1.18976 D15 0.43304 0.00056 0.00000 0.04067 0.04070 0.47374 D16 3.10220 0.00056 0.00000 0.03298 0.03309 3.13529 D17 1.23109 0.00020 0.00000 -0.02082 -0.02102 1.21007 D18 -0.87116 -0.00019 0.00000 -0.02511 -0.02505 -0.89622 D19 -3.09468 -0.00017 0.00000 -0.03129 -0.03142 -3.12611 D20 -0.84378 0.00073 0.00000 -0.00723 -0.00761 -0.85139 D21 -2.94603 0.00034 0.00000 -0.01153 -0.01165 -2.95768 D22 1.11364 0.00036 0.00000 -0.01771 -0.01802 1.09562 D23 -2.93768 0.00081 0.00000 -0.01681 -0.01689 -2.95456 D24 1.24326 0.00041 0.00000 -0.02111 -0.02092 1.22234 D25 -0.98026 0.00043 0.00000 -0.02729 -0.02729 -1.00755 D26 -0.69171 -0.00004 0.00000 -0.06716 -0.06731 -0.75903 D27 1.32466 0.00014 0.00000 -0.06791 -0.06788 1.25677 D28 -2.86436 -0.00029 0.00000 -0.06072 -0.06071 -2.92507 D29 1.12154 -0.00059 0.00000 -0.07372 -0.07356 1.04798 D30 3.13791 -0.00041 0.00000 -0.07446 -0.07412 3.06378 D31 -1.05111 -0.00084 0.00000 -0.06728 -0.06695 -1.11806 D32 2.87128 -0.00068 0.00000 -0.08829 -0.08850 2.78278 D33 -1.39554 -0.00050 0.00000 -0.08903 -0.08907 -1.48460 D34 0.69863 -0.00092 0.00000 -0.08185 -0.08189 0.61674 D35 2.95134 0.00015 0.00000 0.00152 0.00155 2.95289 D36 -0.02116 0.00011 0.00000 0.00001 0.00002 -0.02114 D37 1.21279 -0.00051 0.00000 -0.01337 -0.01346 1.19933 D38 -1.75971 -0.00055 0.00000 -0.01488 -0.01499 -1.77470 D39 -0.62928 0.00062 0.00000 0.02094 0.02124 -0.60803 D40 2.68142 0.00058 0.00000 0.01943 0.01971 2.70112 D41 -0.01036 -0.00027 0.00000 -0.00243 -0.00242 -0.01277 D42 -2.68667 -0.00017 0.00000 0.02728 0.02716 -2.65950 D43 1.81699 -0.00057 0.00000 0.01353 0.01352 1.83052 D44 -1.90090 0.00055 0.00000 0.02363 0.02369 -1.87721 D45 1.70598 0.00065 0.00000 0.05334 0.05326 1.75924 D46 -0.07354 0.00024 0.00000 0.03959 0.03962 -0.03392 D47 2.62332 -0.00007 0.00000 -0.00934 -0.00921 2.61410 D48 -0.05299 0.00003 0.00000 0.02037 0.02036 -0.03263 D49 -1.83252 -0.00037 0.00000 0.00662 0.00673 -1.82579 D50 -1.13603 -0.00044 0.00000 -0.02722 -0.02711 -1.16315 D51 0.92458 -0.00098 0.00000 -0.03069 -0.03036 0.89421 D52 3.03923 -0.00096 0.00000 -0.03441 -0.03441 3.00483 D53 -3.07250 -0.00001 0.00000 -0.03046 -0.03032 -3.10281 D54 -1.01188 -0.00055 0.00000 -0.03393 -0.03357 -1.04545 D55 1.10277 -0.00053 0.00000 -0.03765 -0.03761 1.06517 D56 0.97546 0.00013 0.00000 -0.02700 -0.02696 0.94850 D57 3.03607 -0.00041 0.00000 -0.03047 -0.03021 3.00586 D58 -1.13245 -0.00039 0.00000 -0.03419 -0.03425 -1.16670 D59 1.23103 0.00053 0.00000 -0.04817 -0.04826 1.18276 D60 -2.93380 0.00019 0.00000 -0.05661 -0.05673 -2.99053 D61 -0.92207 0.00015 0.00000 -0.05710 -0.05703 -0.97910 D62 3.03324 0.00001 0.00000 -0.04478 -0.04489 2.98834 D63 -1.13159 -0.00034 0.00000 -0.05322 -0.05336 -1.18495 D64 0.88014 -0.00037 0.00000 -0.05371 -0.05366 0.82648 D65 -0.47236 0.00035 0.00000 -0.06101 -0.06101 -0.53336 D66 1.64600 0.00000 0.00000 -0.06945 -0.06948 1.57652 D67 -2.62546 -0.00003 0.00000 -0.06993 -0.06977 -2.69523 D68 -1.19105 0.00036 0.00000 -0.00306 -0.00286 -1.19392 D69 1.77160 0.00055 0.00000 0.00695 0.00721 1.77880 D70 -2.92848 -0.00041 0.00000 -0.01744 -0.01756 -2.94604 D71 0.03417 -0.00022 0.00000 -0.00743 -0.00749 0.02668 D72 0.59261 -0.00063 0.00000 0.00134 0.00113 0.59374 D73 -2.72792 -0.00043 0.00000 0.01135 0.01120 -2.71673 D74 -0.15003 0.00028 0.00000 0.09472 0.09479 -0.05525 D75 -2.25506 0.00037 0.00000 0.10625 0.10636 -2.14870 D76 2.00610 0.00023 0.00000 0.10248 0.10240 2.10850 D77 -2.33184 0.00069 0.00000 0.10773 0.10790 -2.22393 D78 1.84632 0.00079 0.00000 0.11926 0.11948 1.96580 D79 -0.17571 0.00065 0.00000 0.11549 0.11552 -0.06019 D80 1.91820 0.00034 0.00000 0.10832 0.10827 2.02647 D81 -0.18682 0.00043 0.00000 0.11985 0.11984 -0.06698 D82 -2.20885 0.00029 0.00000 0.11608 0.11588 -2.09297 D83 -0.02609 0.00007 0.00000 0.01672 0.01679 -0.00930 D84 2.94715 0.00012 0.00000 0.01815 0.01825 2.96541 D85 -2.98930 -0.00011 0.00000 0.00675 0.00676 -2.98254 D86 -0.01605 -0.00006 0.00000 0.00818 0.00822 -0.00783 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.230533 0.001800 NO RMS Displacement 0.043519 0.001200 NO Predicted change in Energy=-7.027809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.045286 -0.034369 0.314637 2 6 0 1.394689 -1.160456 -0.229853 3 6 0 1.401299 1.118769 -0.177441 4 8 0 1.853802 -2.247874 0.080667 5 8 0 1.861949 2.188373 0.187623 6 6 0 -1.404036 1.359675 0.133989 7 1 0 -1.244689 2.444694 0.024078 8 6 0 0.276898 0.707408 -1.062127 9 1 0 -0.056750 1.363446 -1.870052 10 6 0 0.266964 -0.702569 -1.084854 11 1 0 -0.101622 -1.328651 -1.900619 12 6 0 -1.396429 -1.351281 0.157715 13 1 0 -1.235294 -2.437892 0.065784 14 6 0 -1.032112 0.777769 1.454372 15 1 0 -0.047501 1.193094 1.801539 16 1 0 -1.804349 1.123522 2.197862 17 6 0 -0.987393 -0.743477 1.455056 18 1 0 -1.685752 -1.133838 2.247376 19 1 0 0.040164 -1.097505 1.742352 20 6 0 -2.328356 -0.703534 -0.651932 21 6 0 -2.329295 0.693210 -0.669375 22 1 0 -2.928684 1.240383 -1.410865 23 1 0 -2.933022 -1.269424 -1.375160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409900 0.000000 3 C 1.409463 2.279837 0.000000 4 O 2.234058 1.220527 3.406709 0.000000 5 O 2.233904 3.406945 1.220461 4.437544 0.000000 6 C 3.724757 3.783689 2.832830 4.861149 3.369907 7 H 4.129662 4.475254 2.966469 5.623526 3.121481 8 C 2.360701 2.330462 1.488678 3.539252 2.503501 9 H 3.338458 3.341707 2.247377 4.527377 2.931883 10 C 2.359554 1.487431 2.329675 2.502891 3.538463 11 H 3.345406 2.249155 3.349325 2.931578 4.537161 12 C 3.688398 2.824351 3.747100 3.372509 4.811141 13 H 4.074439 2.938716 4.434029 3.094970 5.568670 14 C 3.380671 3.533084 2.949674 4.401145 3.459775 15 H 2.845576 3.427194 2.453754 4.291459 2.690968 16 H 4.439250 4.619978 3.989770 5.406561 4.314709 17 C 3.316705 2.947389 3.440764 3.496362 4.280290 18 H 4.343381 3.953035 4.525910 4.296993 5.278812 19 H 2.681257 2.393384 3.232671 2.715479 4.066089 20 C 4.528883 3.774651 4.178068 4.517980 5.160101 21 C 4.542533 4.182979 3.786876 5.168254 4.531720 22 H 5.416893 5.084326 4.503873 6.104489 5.138484 23 H 5.400401 4.478023 5.091595 5.098087 6.114769 6 7 8 9 10 6 C 0.000000 7 H 1.102151 0.000000 8 C 2.163720 2.552103 0.000000 9 H 2.414824 2.483551 1.092908 0.000000 10 C 2.920732 3.663344 1.410196 2.233774 0.000000 11 H 3.614279 4.387391 2.234253 2.692645 1.092386 12 C 2.711071 3.801356 2.919973 3.643669 2.175243 13 H 3.801926 4.882773 3.667672 4.425675 2.567507 14 C 1.490085 2.206710 2.837467 3.513707 3.213513 15 H 2.156075 2.481759 2.922620 3.675553 3.467520 16 H 2.115559 2.604621 3.890022 4.433914 4.289659 17 C 2.518344 3.504045 3.168550 4.044943 2.833060 18 H 3.280759 4.235975 4.265559 5.083630 3.886239 19 H 3.272656 4.141315 3.343480 4.372086 2.863652 20 C 2.393506 3.397449 2.991048 3.304000 2.631180 21 C 1.394874 2.173693 2.635659 2.656182 2.976808 22 H 2.173789 2.518981 3.268247 2.911015 3.754133 23 H 3.395216 4.313120 3.782783 3.930632 3.262747 11 12 13 14 15 11 H 0.000000 12 C 2.431826 0.000000 13 H 2.526335 1.102334 0.000000 14 C 4.069248 2.519305 3.508552 0.000000 15 H 4.479744 3.315963 4.196160 1.123600 0.000000 16 H 5.070501 3.233149 4.189660 1.126354 1.802339 17 C 3.519599 1.489910 2.205125 1.521903 2.180310 18 H 4.444467 2.120772 2.581243 2.170333 2.880495 19 H 3.653049 2.153897 2.496860 2.179303 2.293040 20 C 2.628372 1.394129 2.172073 2.882885 3.849548 21 C 3.250602 2.394632 3.397219 2.490007 3.400277 22 H 3.851244 3.394845 4.310194 3.467071 4.315436 23 H 2.880355 2.171987 2.514740 3.976268 4.947893 16 17 18 19 20 16 H 0.000000 17 C 2.169070 0.000000 18 H 2.261016 1.125992 0.000000 19 H 2.922787 1.124166 1.798654 0.000000 20 C 3.425499 2.497835 3.000682 3.390826 0.000000 21 C 2.946487 2.894474 3.501385 3.825889 1.396853 22 H 3.781626 3.989714 4.534814 4.921642 2.171448 23 H 4.445962 3.474510 3.833645 4.311412 1.099505 21 22 23 21 C 0.000000 22 H 1.099305 0.000000 23 H 2.171302 2.510065 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 8 0 2.076446 0.033231 0.276217 2 6 0 1.450776 -1.123558 -0.231913 3 6 0 1.399878 1.155687 -0.242373 4 8 0 1.939567 -2.190034 0.104834 5 8 0 1.835817 2.246270 0.089453 6 6 0 -1.408370 1.334404 0.084326 7 1 0 -1.277419 2.419626 -0.056687 8 6 0 0.279986 0.691752 -1.106531 9 1 0 -0.075986 1.316511 -1.929579 10 6 0 0.305699 -0.718117 -1.090322 11 1 0 -0.052696 -1.375674 -1.885608 12 6 0 -1.331751 -1.373798 0.182675 13 1 0 -1.143735 -2.458138 0.119454 14 6 0 -1.012350 0.798905 1.417278 15 1 0 -0.036146 1.248369 1.745126 16 1 0 -1.787780 1.145591 2.157002 17 6 0 -0.929010 -0.720127 1.459525 18 1 0 -1.611544 -1.105824 2.267760 19 1 0 0.109235 -1.040055 1.748386 20 6 0 -2.285596 -0.772440 -0.637168 21 6 0 -2.322130 0.622816 -0.693079 22 1 0 -2.940511 1.133937 -1.444633 23 1 0 -2.880855 -1.373227 -1.339758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201004 0.8803595 0.6752092 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5272534506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.006921 -0.004713 0.006266 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503362962818E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000058094 0.000038165 0.000039823 2 6 0.000063221 0.000041295 0.000044362 3 6 0.000109061 -0.000131186 -0.000171912 4 8 -0.000075861 -0.000012320 0.000068941 5 8 -0.000016379 0.000090576 0.000144447 6 6 0.000093239 -0.000071999 0.000228459 7 1 -0.000108191 0.000013038 -0.000022814 8 6 -0.000176858 0.000383862 0.000022362 9 1 -0.000119524 -0.000023945 0.000062659 10 6 -0.000318689 -0.000265906 0.000196928 11 1 0.000228086 -0.000070682 -0.000045331 12 6 0.000521982 0.000092500 0.000037687 13 1 0.000017893 0.000041530 -0.000117358 14 6 -0.000057674 -0.000009687 -0.000168577 15 1 0.000191958 -0.000066386 -0.000316669 16 1 0.000246473 0.000162877 0.000193932 17 6 -0.000016738 -0.000152418 -0.000017039 18 1 -0.000229169 0.000048230 -0.000155343 19 1 -0.000040340 -0.000094148 0.000186435 20 6 -0.000305793 0.000323462 0.000042922 21 6 -0.000036271 -0.000374222 -0.000130081 22 1 -0.000036554 0.000009364 -0.000045683 23 1 0.000008033 0.000028002 -0.000078149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521982 RMS 0.000160277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282035 RMS 0.000078790 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00157 0.00445 0.00882 0.01104 Eigenvalues --- 0.01314 0.01322 0.01506 0.01869 0.02293 Eigenvalues --- 0.02434 0.02567 0.02833 0.03292 0.03345 Eigenvalues --- 0.03574 0.03741 0.03961 0.04045 0.04102 Eigenvalues --- 0.04407 0.04554 0.04807 0.04960 0.07065 Eigenvalues --- 0.07191 0.07475 0.07890 0.08107 0.08645 Eigenvalues --- 0.09439 0.09967 0.10427 0.11462 0.12376 Eigenvalues --- 0.13779 0.15125 0.16957 0.18308 0.29036 Eigenvalues --- 0.31015 0.31993 0.32303 0.32389 0.32832 Eigenvalues --- 0.32877 0.33070 0.34148 0.36318 0.36465 Eigenvalues --- 0.38541 0.39747 0.40779 0.42759 0.43161 Eigenvalues --- 0.43748 0.48998 0.53295 0.54778 0.68091 Eigenvalues --- 0.75836 1.19509 1.20819 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D73 D39 1 0.57752 0.53354 0.14727 -0.14445 0.14406 D47 D65 D42 D34 D72 1 0.13998 0.13290 -0.13163 -0.13120 -0.12985 RFO step: Lambda0=1.448796350D-06 Lambda=-1.83176751D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154529 RMS(Int)= 0.00045269 Iteration 2 RMS(Cart)= 0.00056871 RMS(Int)= 0.00010174 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66433 0.00006 0.00000 -0.00052 -0.00052 2.66381 R2 2.66350 0.00004 0.00000 0.00023 0.00024 2.66374 R3 2.30646 0.00000 0.00000 0.00001 0.00001 2.30647 R4 2.81084 0.00006 0.00000 0.00197 0.00196 2.81280 R5 2.30634 0.00012 0.00000 0.00032 0.00032 2.30666 R6 2.81319 0.00008 0.00000 -0.00087 -0.00087 2.81233 R7 2.08276 0.00000 0.00000 0.00022 0.00022 2.08298 R8 4.08884 -0.00026 0.00000 0.01507 0.01505 4.10389 R9 2.81585 -0.00016 0.00000 -0.00122 -0.00125 2.81460 R10 2.63593 0.00021 0.00000 -0.00097 -0.00093 2.63500 R11 2.06530 -0.00002 0.00000 -0.00092 -0.00092 2.06437 R12 2.66488 0.00015 0.00000 -0.00017 -0.00024 2.66464 R13 2.06431 0.00000 0.00000 0.00030 0.00030 2.06461 R14 4.11061 -0.00021 0.00000 -0.00749 -0.00750 4.10311 R15 2.08311 -0.00003 0.00000 -0.00024 -0.00024 2.08287 R16 2.81552 -0.00014 0.00000 -0.00070 -0.00069 2.81483 R17 2.63452 0.00028 0.00000 0.00060 0.00064 2.63516 R18 2.12330 0.00005 0.00000 0.00107 0.00107 2.12437 R19 2.12850 0.00001 0.00000 -0.00034 -0.00034 2.12817 R20 2.87598 0.00004 0.00000 0.00083 0.00080 2.87678 R21 2.12782 0.00002 0.00000 0.00026 0.00026 2.12807 R22 2.12437 0.00004 0.00000 -0.00003 -0.00003 2.12434 R23 2.63967 -0.00023 0.00000 -0.00049 -0.00040 2.63927 R24 2.07776 0.00003 0.00000 0.00009 0.00009 2.07785 R25 2.07739 0.00006 0.00000 0.00057 0.00057 2.07796 A1 1.88366 0.00001 0.00000 -0.00031 -0.00034 1.88332 A2 2.02613 0.00002 0.00000 0.00030 0.00032 2.02645 A3 1.90284 0.00000 0.00000 0.00062 0.00058 1.90342 A4 2.35421 -0.00002 0.00000 -0.00091 -0.00089 2.35331 A5 2.02654 -0.00004 0.00000 -0.00049 -0.00048 2.02605 A6 1.90340 0.00003 0.00000 0.00013 0.00011 1.90351 A7 2.35324 0.00001 0.00000 0.00038 0.00039 2.35362 A8 1.70048 -0.00002 0.00000 0.00101 0.00110 1.70158 A9 2.02276 0.00002 0.00000 0.00093 0.00099 2.02374 A10 2.10463 -0.00004 0.00000 -0.00353 -0.00352 2.10111 A11 1.74997 -0.00016 0.00000 -0.00941 -0.00950 1.74047 A12 1.62372 0.00011 0.00000 -0.00550 -0.00547 1.61825 A13 2.08211 0.00005 0.00000 0.00819 0.00802 2.09013 A14 1.74665 -0.00003 0.00000 -0.01026 -0.01010 1.73655 A15 2.09905 0.00005 0.00000 0.00364 0.00357 2.10262 A16 1.86626 -0.00004 0.00000 0.00106 0.00101 1.86727 A17 1.56133 -0.00001 0.00000 0.00000 0.00014 1.56147 A18 1.88057 0.00003 0.00000 -0.00478 -0.00512 1.87546 A19 2.19705 0.00000 0.00000 0.00278 0.00280 2.19985 A20 1.86835 0.00000 0.00000 -0.00126 -0.00128 1.86708 A21 2.10441 0.00000 0.00000 -0.00394 -0.00397 2.10044 A22 1.73109 -0.00002 0.00000 0.00680 0.00693 1.73802 A23 2.19871 0.00000 0.00000 0.00173 0.00176 2.20047 A24 1.86958 -0.00004 0.00000 0.00515 0.00483 1.87442 A25 1.56844 0.00005 0.00000 -0.00436 -0.00422 1.56421 A26 1.70576 -0.00002 0.00000 -0.00426 -0.00417 1.70159 A27 1.73737 -0.00010 0.00000 0.00284 0.00275 1.74012 A28 1.61167 0.00012 0.00000 0.00876 0.00876 1.62043 A29 2.02041 0.00000 0.00000 0.00250 0.00257 2.02298 A30 2.10282 -0.00001 0.00000 -0.00117 -0.00112 2.10170 A31 2.09401 0.00001 0.00000 -0.00429 -0.00444 2.08958 A32 1.92641 -0.00007 0.00000 -0.00285 -0.00268 1.92372 A33 1.86911 0.00000 0.00000 0.00407 0.00421 1.87332 A34 1.98022 0.00003 0.00000 0.00162 0.00111 1.98133 A35 1.85811 0.00000 0.00000 -0.00356 -0.00363 1.85448 A36 1.92153 0.00003 0.00000 -0.00157 -0.00145 1.92009 A37 1.90359 0.00000 0.00000 0.00217 0.00234 1.90592 A38 1.98156 -0.00002 0.00000 -0.00016 -0.00063 1.98093 A39 1.87655 0.00001 0.00000 -0.00327 -0.00313 1.87342 A40 1.92304 -0.00004 0.00000 0.00031 0.00046 1.92350 A41 1.90564 0.00000 0.00000 0.00001 0.00017 1.90582 A42 1.91959 0.00004 0.00000 0.00016 0.00027 1.91986 A43 1.85241 0.00002 0.00000 0.00310 0.00303 1.85544 A44 2.06268 -0.00001 0.00000 -0.00111 -0.00124 2.06145 A45 2.10656 0.00005 0.00000 0.00164 0.00171 2.10826 A46 2.10140 -0.00004 0.00000 -0.00089 -0.00083 2.10056 A47 2.06022 -0.00001 0.00000 0.00130 0.00117 2.06139 A48 2.10869 0.00003 0.00000 -0.00090 -0.00084 2.10786 A49 2.10191 -0.00001 0.00000 -0.00080 -0.00073 2.10118 D1 3.11681 0.00004 0.00000 0.00766 0.00778 3.12459 D2 -0.02164 0.00001 0.00000 0.00565 0.00573 -0.01590 D3 -3.12302 -0.00006 0.00000 0.00071 0.00059 -3.12243 D4 0.01365 0.00001 0.00000 0.00468 0.00459 0.01824 D5 0.02165 -0.00003 0.00000 -0.01426 -0.01430 0.00735 D6 2.70053 -0.00003 0.00000 -0.02028 -0.02025 2.68028 D7 -1.91899 0.00002 0.00000 -0.02215 -0.02191 -1.94090 D8 -3.11595 -0.00006 0.00000 -0.01681 -0.01690 -3.13285 D9 -0.43708 -0.00006 0.00000 -0.02283 -0.02284 -0.45992 D10 1.22659 -0.00001 0.00000 -0.02470 -0.02450 1.20209 D11 1.95808 -0.00003 0.00000 -0.02264 -0.02288 1.93519 D12 -2.66161 -0.00005 0.00000 -0.02798 -0.02801 -2.68963 D13 -0.00006 -0.00003 0.00000 -0.01364 -0.01360 -0.01366 D14 -1.18976 0.00006 0.00000 -0.01761 -0.01781 -1.20757 D15 0.47374 0.00004 0.00000 -0.02295 -0.02294 0.45080 D16 3.13529 0.00006 0.00000 -0.00861 -0.00852 3.12676 D17 1.21007 0.00005 0.00000 -0.02368 -0.02368 1.18639 D18 -0.89622 0.00000 0.00000 -0.02642 -0.02642 -0.92263 D19 -3.12611 0.00000 0.00000 -0.02828 -0.02828 3.12879 D20 -0.85139 0.00008 0.00000 -0.02263 -0.02271 -0.87410 D21 -2.95768 0.00003 0.00000 -0.02536 -0.02544 -2.98312 D22 1.09562 0.00003 0.00000 -0.02723 -0.02731 1.06831 D23 -2.95456 0.00003 0.00000 -0.02815 -0.02812 -2.98268 D24 1.22234 -0.00002 0.00000 -0.03089 -0.03085 1.19148 D25 -1.00755 -0.00002 0.00000 -0.03275 -0.03272 -1.04027 D26 -0.75903 -0.00005 0.00000 -0.03539 -0.03541 -0.79443 D27 1.25677 -0.00008 0.00000 -0.03881 -0.03875 1.21802 D28 -2.92507 -0.00006 0.00000 -0.03232 -0.03224 -2.95732 D29 1.04798 -0.00015 0.00000 -0.03905 -0.03900 1.00899 D30 3.06378 -0.00018 0.00000 -0.04247 -0.04234 3.02144 D31 -1.11806 -0.00015 0.00000 -0.03598 -0.03584 -1.15390 D32 2.78278 -0.00010 0.00000 -0.04891 -0.04902 2.73377 D33 -1.48460 -0.00013 0.00000 -0.05233 -0.05237 -1.53697 D34 0.61674 -0.00011 0.00000 -0.04584 -0.04586 0.57088 D35 2.95289 -0.00002 0.00000 -0.00592 -0.00591 2.94698 D36 -0.02114 0.00000 0.00000 -0.00319 -0.00316 -0.02430 D37 1.19933 -0.00006 0.00000 -0.00318 -0.00331 1.19602 D38 -1.77470 -0.00004 0.00000 -0.00045 -0.00056 -1.77526 D39 -0.60803 0.00005 0.00000 0.00945 0.00952 -0.59851 D40 2.70112 0.00007 0.00000 0.01218 0.01227 2.71339 D41 -0.01277 0.00003 0.00000 0.01651 0.01651 0.00373 D42 -2.65950 0.00003 0.00000 0.02495 0.02492 -2.63458 D43 1.83052 0.00000 0.00000 0.02571 0.02574 1.85626 D44 -1.87721 0.00008 0.00000 0.02962 0.02957 -1.84764 D45 1.75924 0.00008 0.00000 0.03807 0.03799 1.79723 D46 -0.03392 0.00004 0.00000 0.03883 0.03880 0.00488 D47 2.61410 0.00007 0.00000 0.03215 0.03219 2.64629 D48 -0.03263 0.00007 0.00000 0.04060 0.04061 0.00798 D49 -1.82579 0.00004 0.00000 0.04136 0.04142 -1.78437 D50 -1.16315 -0.00008 0.00000 -0.03074 -0.03074 -1.19389 D51 0.89421 -0.00011 0.00000 -0.02856 -0.02849 0.86572 D52 3.00483 -0.00009 0.00000 -0.03061 -0.03065 2.97418 D53 -3.10281 -0.00007 0.00000 -0.03355 -0.03354 -3.13636 D54 -1.04545 -0.00009 0.00000 -0.03137 -0.03130 -1.07675 D55 1.06517 -0.00008 0.00000 -0.03342 -0.03346 1.03171 D56 0.94850 -0.00008 0.00000 -0.03493 -0.03493 0.91357 D57 3.00586 -0.00011 0.00000 -0.03275 -0.03268 2.97318 D58 -1.16670 -0.00009 0.00000 -0.03479 -0.03484 -1.20155 D59 1.18276 0.00001 0.00000 -0.03063 -0.03075 1.15201 D60 -2.99053 0.00000 0.00000 -0.03299 -0.03310 -3.02364 D61 -0.97910 0.00000 0.00000 -0.03096 -0.03101 -1.01011 D62 2.98834 -0.00007 0.00000 -0.03327 -0.03332 2.95503 D63 -1.18495 -0.00007 0.00000 -0.03563 -0.03566 -1.22062 D64 0.82648 -0.00007 0.00000 -0.03360 -0.03357 0.79291 D65 -0.53336 -0.00007 0.00000 -0.04162 -0.04162 -0.57499 D66 1.57652 -0.00008 0.00000 -0.04398 -0.04397 1.53255 D67 -2.69523 -0.00008 0.00000 -0.04195 -0.04188 -2.73711 D68 -1.19392 0.00004 0.00000 -0.00261 -0.00249 -1.19641 D69 1.77880 0.00001 0.00000 -0.00511 -0.00501 1.77380 D70 -2.94604 -0.00001 0.00000 -0.00276 -0.00275 -2.94879 D71 0.02668 -0.00004 0.00000 -0.00526 -0.00526 0.02141 D72 0.59374 0.00000 0.00000 0.00524 0.00518 0.59892 D73 -2.71673 -0.00003 0.00000 0.00274 0.00266 -2.71406 D74 -0.05525 0.00013 0.00000 0.05807 0.05806 0.00282 D75 -2.14870 0.00013 0.00000 0.06231 0.06233 -2.08637 D76 2.10850 0.00009 0.00000 0.05848 0.05842 2.16691 D77 -2.22393 0.00017 0.00000 0.06183 0.06189 -2.16204 D78 1.96580 0.00018 0.00000 0.06608 0.06616 2.03196 D79 -0.06019 0.00014 0.00000 0.06224 0.06225 0.00205 D80 2.02647 0.00015 0.00000 0.06575 0.06574 2.09221 D81 -0.06698 0.00015 0.00000 0.07000 0.07000 0.00302 D82 -2.09297 0.00011 0.00000 0.06617 0.06609 -2.02688 D83 -0.00930 0.00002 0.00000 0.00999 0.01001 0.00071 D84 2.96541 0.00000 0.00000 0.00727 0.00727 2.97267 D85 -2.98254 0.00003 0.00000 0.01223 0.01226 -2.97028 D86 -0.00783 0.00002 0.00000 0.00950 0.00951 0.00168 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.130354 0.001800 NO RMS Displacement 0.031540 0.001200 NO Predicted change in Energy=-9.979971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.043238 0.005368 0.319097 2 6 0 1.397565 -1.136566 -0.196793 3 6 0 1.396173 1.142860 -0.204701 4 8 0 1.854070 -2.214192 0.149648 5 8 0 1.853169 2.223265 0.132669 6 6 0 -1.401839 1.354659 0.147152 7 1 0 -1.241792 2.440374 0.044185 8 6 0 0.271397 0.704562 -1.075087 9 1 0 -0.084505 1.345385 -1.885063 10 6 0 0.274117 -0.705502 -1.072914 11 1 0 -0.072722 -1.350800 -1.883435 12 6 0 -1.402792 -1.356022 0.143318 13 1 0 -1.243827 -2.441653 0.038459 14 6 0 -1.005819 0.758419 1.453308 15 1 0 0.004213 1.141182 1.764880 16 1 0 -1.735747 1.129347 2.226542 17 6 0 -1.008366 -0.763903 1.451966 18 1 0 -1.741858 -1.133615 2.222333 19 1 0 -0.000193 -1.150349 1.764955 20 6 0 -2.331684 -0.697466 -0.661670 21 6 0 -2.331472 0.699175 -0.659340 22 1 0 -2.933114 1.256738 -1.391659 23 1 0 -2.932445 -1.251789 -1.397079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409627 0.000000 3 C 1.409590 2.279440 0.000000 4 O 2.234042 1.220531 3.406615 0.000000 5 O 2.233819 3.406550 1.220631 4.437489 0.000000 6 C 3.703877 3.763132 2.827990 4.830905 3.368940 7 H 4.098323 4.451828 2.950313 5.591106 3.103828 8 C 2.360517 2.330109 1.488220 3.538920 2.503425 9 H 3.343839 3.347666 2.248786 4.535274 2.931978 10 C 2.360682 1.488469 2.330074 2.503408 3.538998 11 H 3.341800 2.247755 3.345764 2.931108 4.532954 12 C 3.709367 2.829459 3.768253 3.368033 4.838666 13 H 4.107488 2.955596 4.458414 3.108225 5.600153 14 C 3.339201 3.477076 2.943866 4.326073 3.473280 15 H 2.745539 3.313266 2.411805 4.158062 2.693261 16 H 4.379771 4.563393 3.964850 5.327244 4.296658 17 C 3.344765 2.940372 3.487419 3.463077 4.341900 18 H 4.387088 3.963352 4.573846 4.288866 5.344114 19 H 2.757135 2.408812 3.329893 2.679416 4.180978 20 C 4.538262 3.783678 4.182408 4.525398 5.164749 21 C 4.536165 4.182059 3.781387 5.163422 4.523422 22 H 5.408945 5.090225 4.490497 6.110655 5.115296 23 H 5.411388 4.494769 5.088520 5.121455 6.108865 6 7 8 9 10 6 C 0.000000 7 H 1.102267 0.000000 8 C 2.171684 2.560381 0.000000 9 H 2.421849 2.502061 1.092420 0.000000 10 C 2.922610 3.666391 1.410068 2.234801 0.000000 11 H 3.634466 4.410832 2.235253 2.696212 1.092544 12 C 2.710684 3.801101 2.921203 3.626267 2.171272 13 H 3.801154 4.882031 3.665318 4.402911 2.559985 14 C 1.489422 2.206872 2.833189 3.512559 3.187961 15 H 2.153973 2.490226 2.885730 3.656728 3.396493 16 H 2.118047 2.593350 3.887135 4.436053 4.276988 17 C 2.519061 3.507667 3.190639 4.054427 2.832523 18 H 3.257837 4.215186 4.278443 5.075723 3.886655 19 H 3.294991 4.170841 3.402983 4.422492 2.885591 20 C 2.393746 3.395899 2.985402 3.274102 2.638064 21 C 1.394384 2.171203 2.635869 2.639858 2.988855 22 H 2.173093 2.514600 3.267110 2.892383 3.773369 23 H 3.394257 4.309016 3.767703 3.885126 3.268876 11 12 13 14 15 11 H 0.000000 12 C 2.424220 0.000000 13 H 2.501025 1.102207 0.000000 14 C 4.056270 2.518833 3.506979 0.000000 15 H 4.418834 3.293198 4.168313 1.124166 0.000000 16 H 5.080226 3.260022 4.216839 1.126177 1.800203 17 C 3.513513 1.489543 2.206420 1.522325 2.180041 18 H 4.437400 2.118192 2.593898 2.170932 2.903916 19 H 3.654613 2.153902 2.488951 2.179863 2.291535 20 C 2.649994 1.394468 2.171590 2.889749 3.837341 21 C 3.286756 2.393855 3.396278 2.494824 3.395238 22 H 3.901659 3.394784 4.310108 3.472265 4.313350 23 H 2.902475 2.173367 2.515547 3.984661 4.934395 16 17 18 19 20 16 H 0.000000 17 C 2.171048 0.000000 18 H 2.262974 1.126128 0.000000 19 H 2.902107 1.124151 1.800798 0.000000 20 C 3.469028 2.494602 2.975835 3.395506 0.000000 21 C 2.977960 2.889433 3.465661 3.838335 1.396643 22 H 3.813305 3.984200 4.493754 4.935617 2.171063 23 H 4.498058 3.472343 3.812035 4.313566 1.099552 21 22 23 21 C 0.000000 22 H 1.099609 0.000000 23 H 2.170643 2.508533 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 8 0 2.076319 -0.003826 0.273626 2 6 0 1.421540 -1.141445 -0.240316 3 6 0 1.427727 1.137985 -0.238760 4 8 0 1.877959 -2.222019 0.096935 5 8 0 1.891798 2.215449 0.098359 6 6 0 -1.365789 1.357596 0.142767 7 1 0 -1.203162 2.443194 0.042658 8 6 0 0.292592 0.707064 -1.099325 9 1 0 -0.069467 1.352444 -1.902929 10 6 0 0.290594 -0.702998 -1.103024 11 1 0 -0.066730 -1.343749 -1.912598 12 6 0 -1.375893 -1.353028 0.127708 13 1 0 -1.221664 -2.438732 0.016719 14 6 0 -0.958362 0.754591 1.442292 15 1 0 0.056102 1.132695 1.745029 16 1 0 -1.679046 1.124705 2.224534 17 6 0 -0.966039 -0.767695 1.434667 18 1 0 -1.692807 -1.138187 2.211010 19 1 0 0.043996 -1.158789 1.735651 20 6 0 -2.310797 -0.688034 -0.664933 21 6 0 -2.305867 0.708577 -0.656817 22 1 0 -2.913132 1.271188 -1.380583 23 1 0 -2.920950 -1.237283 -1.396407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202858 0.8812607 0.6756159 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6020409256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.011840 -0.000956 0.011958 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504148048070E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022411 -0.000079353 -0.000142528 2 6 -0.000051119 0.000025467 -0.000093887 3 6 -0.000107028 0.000237075 0.000180516 4 8 0.000073846 -0.000003727 -0.000052710 5 8 -0.000061113 -0.000143070 -0.000121703 6 6 -0.000508003 0.000077191 -0.000294032 7 1 0.000055993 0.000012477 0.000179587 8 6 0.000308356 -0.000465622 -0.000161478 9 1 0.000131889 -0.000003722 -0.000139844 10 6 0.000209176 0.000389541 0.000031440 11 1 -0.000161950 0.000087249 0.000024121 12 6 -0.000530312 -0.000057961 -0.000281319 13 1 0.000045356 -0.000035111 0.000090416 14 6 0.000053980 -0.000052585 0.000180141 15 1 -0.000066172 -0.000037127 0.000055122 16 1 -0.000029544 -0.000091200 -0.000021276 17 6 0.000074691 0.000184868 0.000026732 18 1 0.000007118 0.000054738 -0.000007165 19 1 -0.000124782 0.000006588 0.000147941 20 6 0.000393720 -0.000457445 0.000063851 21 6 0.000246022 0.000424877 0.000148764 22 1 0.000032932 -0.000020125 0.000075790 23 1 -0.000015465 -0.000053020 0.000111519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530312 RMS 0.000184376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485146 RMS 0.000092845 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 6 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05430 0.00192 0.00497 0.00865 0.01085 Eigenvalues --- 0.01302 0.01356 0.01504 0.01868 0.02295 Eigenvalues --- 0.02442 0.02577 0.02812 0.03268 0.03343 Eigenvalues --- 0.03568 0.03752 0.03963 0.04007 0.04140 Eigenvalues --- 0.04415 0.04577 0.04819 0.04964 0.07052 Eigenvalues --- 0.07175 0.07457 0.07890 0.08105 0.08618 Eigenvalues --- 0.09457 0.09951 0.10421 0.11524 0.12372 Eigenvalues --- 0.13780 0.15125 0.16947 0.18307 0.29041 Eigenvalues --- 0.31011 0.31996 0.32303 0.32389 0.32832 Eigenvalues --- 0.32879 0.33071 0.34149 0.36318 0.36465 Eigenvalues --- 0.38546 0.39746 0.40786 0.42763 0.43147 Eigenvalues --- 0.43754 0.48999 0.53302 0.54799 0.68092 Eigenvalues --- 0.75840 1.19510 1.20821 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D39 D73 1 -0.57950 -0.53269 -0.15056 -0.14928 0.14076 D34 D42 D47 D72 D65 1 0.14064 0.13502 -0.13200 0.13029 -0.12894 RFO step: Lambda0=2.640759148D-06 Lambda=-1.28354762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376057 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00009 0.00000 0.00003 0.00003 2.66384 R2 2.66374 -0.00003 0.00000 0.00005 0.00005 2.66379 R3 2.30647 0.00002 0.00000 0.00000 0.00000 2.30647 R4 2.81280 -0.00008 0.00000 -0.00050 -0.00050 2.81230 R5 2.30666 -0.00018 0.00000 -0.00019 -0.00019 2.30647 R6 2.81233 -0.00010 0.00000 -0.00001 -0.00001 2.81231 R7 2.08298 0.00000 0.00000 -0.00004 -0.00004 2.08295 R8 4.10389 0.00038 0.00000 -0.00274 -0.00274 4.10115 R9 2.81460 0.00019 0.00000 0.00067 0.00066 2.81526 R10 2.63500 -0.00036 0.00000 -0.00002 -0.00002 2.63498 R11 2.06437 0.00006 0.00000 0.00030 0.00030 2.06467 R12 2.66464 -0.00022 0.00000 0.00012 0.00012 2.66476 R13 2.06461 -0.00002 0.00000 0.00004 0.00004 2.06465 R14 4.10311 0.00027 0.00000 -0.00134 -0.00134 4.10176 R15 2.08287 0.00003 0.00000 0.00008 0.00008 2.08295 R16 2.81483 0.00021 0.00000 0.00042 0.00042 2.81525 R17 2.63516 -0.00049 0.00000 -0.00019 -0.00019 2.63498 R18 2.12437 -0.00006 0.00000 -0.00029 -0.00029 2.12408 R19 2.12817 -0.00003 0.00000 -0.00002 -0.00002 2.12814 R20 2.87678 -0.00011 0.00000 -0.00047 -0.00047 2.87631 R21 2.12807 -0.00003 0.00000 0.00008 0.00008 2.12815 R22 2.12434 -0.00007 0.00000 -0.00026 -0.00026 2.12407 R23 2.63927 0.00027 0.00000 0.00021 0.00021 2.63949 R24 2.07785 -0.00004 0.00000 -0.00013 -0.00013 2.07773 R25 2.07796 -0.00008 0.00000 -0.00023 -0.00023 2.07773 A1 1.88332 -0.00003 0.00000 0.00017 0.00017 1.88349 A2 2.02645 -0.00003 0.00000 -0.00016 -0.00016 2.02629 A3 1.90342 0.00001 0.00000 -0.00008 -0.00008 1.90335 A4 2.35331 0.00002 0.00000 0.00024 0.00024 2.35355 A5 2.02605 0.00007 0.00000 0.00027 0.00027 2.02633 A6 1.90351 -0.00003 0.00000 -0.00020 -0.00020 1.90330 A7 2.35362 -0.00003 0.00000 -0.00007 -0.00007 2.35355 A8 1.70158 0.00003 0.00000 0.00105 0.00105 1.70263 A9 2.02374 -0.00005 0.00000 -0.00167 -0.00167 2.02207 A10 2.10111 0.00008 0.00000 0.00175 0.00175 2.10286 A11 1.74047 0.00018 0.00000 0.00144 0.00144 1.74191 A12 1.61825 -0.00015 0.00000 0.00019 0.00019 1.61844 A13 2.09013 -0.00005 0.00000 -0.00108 -0.00108 2.08905 A14 1.73655 0.00002 0.00000 0.00160 0.00160 1.73815 A15 2.10262 -0.00007 0.00000 -0.00116 -0.00117 2.10145 A16 1.86727 0.00006 0.00000 0.00001 0.00001 1.86728 A17 1.56147 0.00004 0.00000 0.00275 0.00276 1.56423 A18 1.87546 -0.00006 0.00000 -0.00011 -0.00012 1.87534 A19 2.19985 0.00001 0.00000 -0.00108 -0.00108 2.19877 A20 1.86708 -0.00001 0.00000 0.00013 0.00013 1.86720 A21 2.10044 -0.00001 0.00000 0.00108 0.00108 2.10152 A22 1.73802 0.00008 0.00000 0.00054 0.00055 1.73857 A23 2.20047 -0.00002 0.00000 -0.00157 -0.00157 2.19890 A24 1.87442 0.00007 0.00000 0.00059 0.00059 1.87500 A25 1.56421 -0.00007 0.00000 -0.00024 -0.00024 1.56398 A26 1.70159 0.00003 0.00000 0.00107 0.00107 1.70266 A27 1.74012 0.00015 0.00000 0.00150 0.00149 1.74162 A28 1.62043 -0.00015 0.00000 -0.00196 -0.00196 1.61846 A29 2.02298 -0.00001 0.00000 -0.00087 -0.00087 2.02211 A30 2.10170 0.00002 0.00000 0.00110 0.00110 2.10280 A31 2.08958 -0.00002 0.00000 -0.00042 -0.00042 2.08916 A32 1.92372 0.00007 0.00000 0.00041 0.00041 1.92413 A33 1.87332 0.00001 0.00000 -0.00035 -0.00035 1.87298 A34 1.98133 -0.00002 0.00000 -0.00005 -0.00005 1.98128 A35 1.85448 0.00000 0.00000 0.00062 0.00062 1.85510 A36 1.92009 -0.00004 0.00000 0.00023 0.00023 1.92032 A37 1.90592 -0.00002 0.00000 -0.00085 -0.00085 1.90508 A38 1.98093 0.00000 0.00000 0.00033 0.00033 1.98127 A39 1.87342 -0.00001 0.00000 -0.00040 -0.00040 1.87302 A40 1.92350 0.00009 0.00000 0.00070 0.00070 1.92420 A41 1.90582 -0.00001 0.00000 -0.00070 -0.00070 1.90512 A42 1.91986 -0.00004 0.00000 0.00045 0.00044 1.92031 A43 1.85544 -0.00004 0.00000 -0.00047 -0.00047 1.85497 A44 2.06145 0.00003 0.00000 0.00013 0.00013 2.06158 A45 2.10826 -0.00009 0.00000 -0.00049 -0.00049 2.10777 A46 2.10056 0.00007 0.00000 0.00069 0.00069 2.10126 A47 2.06139 0.00003 0.00000 0.00011 0.00011 2.06151 A48 2.10786 -0.00004 0.00000 -0.00006 -0.00006 2.10779 A49 2.10118 0.00001 0.00000 0.00012 0.00012 2.10130 D1 3.12459 -0.00003 0.00000 -0.00173 -0.00173 3.12286 D2 -0.01590 0.00001 0.00000 -0.00049 -0.00049 -0.01639 D3 -3.12243 0.00003 0.00000 -0.00048 -0.00048 -3.12291 D4 0.01824 -0.00006 0.00000 -0.00188 -0.00188 0.01636 D5 0.00735 0.00005 0.00000 0.00277 0.00277 0.01012 D6 2.68028 -0.00001 0.00000 0.00159 0.00159 2.68187 D7 -1.94090 -0.00005 0.00000 0.00188 0.00188 -1.93902 D8 -3.13285 0.00010 0.00000 0.00434 0.00434 -3.12851 D9 -0.45992 0.00003 0.00000 0.00316 0.00316 -0.45676 D10 1.20209 -0.00001 0.00000 0.00344 0.00345 1.20554 D11 1.93519 0.00005 0.00000 0.00414 0.00414 1.93933 D12 -2.68963 0.00010 0.00000 0.00811 0.00810 -2.68152 D13 -0.01366 0.00009 0.00000 0.00363 0.00363 -0.01003 D14 -1.20757 -0.00005 0.00000 0.00237 0.00237 -1.20520 D15 0.45080 -0.00001 0.00000 0.00633 0.00633 0.45713 D16 3.12676 -0.00002 0.00000 0.00186 0.00186 3.12862 D17 1.18639 -0.00012 0.00000 0.00132 0.00132 1.18771 D18 -0.92263 -0.00006 0.00000 0.00184 0.00184 -0.92080 D19 3.12879 -0.00007 0.00000 0.00194 0.00194 3.13074 D20 -0.87410 -0.00012 0.00000 0.00244 0.00244 -0.87166 D21 -2.98312 -0.00005 0.00000 0.00296 0.00295 -2.98017 D22 1.06831 -0.00006 0.00000 0.00306 0.00306 1.07137 D23 -2.98268 -0.00006 0.00000 0.00328 0.00328 -2.97940 D24 1.19148 0.00000 0.00000 0.00380 0.00379 1.19528 D25 -1.04027 -0.00001 0.00000 0.00390 0.00390 -1.03638 D26 -0.79443 -0.00004 0.00000 0.00141 0.00141 -0.79302 D27 1.21802 0.00001 0.00000 0.00216 0.00216 1.22018 D28 -2.95732 -0.00003 0.00000 0.00082 0.00083 -2.95649 D29 1.00899 0.00008 0.00000 0.00290 0.00291 1.01189 D30 3.02144 0.00012 0.00000 0.00366 0.00366 3.02509 D31 -1.15390 0.00009 0.00000 0.00232 0.00232 -1.15157 D32 2.73377 0.00000 0.00000 0.00372 0.00372 2.73749 D33 -1.53697 0.00004 0.00000 0.00447 0.00447 -1.53249 D34 0.57088 0.00001 0.00000 0.00314 0.00314 0.57402 D35 2.94698 0.00003 0.00000 0.00202 0.00202 2.94900 D36 -0.02430 0.00000 0.00000 0.00085 0.00085 -0.02345 D37 1.19602 0.00008 0.00000 0.00041 0.00041 1.19643 D38 -1.77526 0.00005 0.00000 -0.00076 -0.00076 -1.77602 D39 -0.59851 -0.00003 0.00000 -0.00120 -0.00120 -0.59971 D40 2.71339 -0.00007 0.00000 -0.00237 -0.00237 2.71103 D41 0.00373 -0.00009 0.00000 -0.00378 -0.00378 -0.00005 D42 -2.63458 -0.00002 0.00000 -0.00348 -0.00348 -2.63806 D43 1.85626 0.00003 0.00000 -0.00288 -0.00288 1.85338 D44 -1.84764 -0.00011 0.00000 -0.00554 -0.00554 -1.85318 D45 1.79723 -0.00004 0.00000 -0.00524 -0.00524 1.79199 D46 0.00488 0.00000 0.00000 -0.00464 -0.00464 0.00025 D47 2.64629 -0.00012 0.00000 -0.00859 -0.00859 2.63770 D48 0.00798 -0.00006 0.00000 -0.00828 -0.00828 -0.00031 D49 -1.78437 -0.00001 0.00000 -0.00768 -0.00768 -1.79205 D50 -1.19389 0.00008 0.00000 0.00566 0.00566 -1.18822 D51 0.86572 0.00012 0.00000 0.00540 0.00540 0.87112 D52 2.97418 0.00008 0.00000 0.00476 0.00476 2.97893 D53 -3.13636 0.00004 0.00000 0.00512 0.00512 -3.13123 D54 -1.07675 0.00008 0.00000 0.00486 0.00486 -1.07189 D55 1.03171 0.00004 0.00000 0.00422 0.00422 1.03593 D56 0.91357 0.00007 0.00000 0.00677 0.00677 0.92034 D57 2.97318 0.00011 0.00000 0.00650 0.00650 2.97969 D58 -1.20155 0.00007 0.00000 0.00586 0.00586 -1.19568 D59 1.15201 -0.00010 0.00000 0.00007 0.00007 1.15208 D60 -3.02364 -0.00012 0.00000 -0.00088 -0.00088 -3.02451 D61 -1.01011 -0.00012 0.00000 -0.00130 -0.00130 -1.01141 D62 2.95503 0.00002 0.00000 0.00185 0.00185 2.95688 D63 -1.22062 0.00001 0.00000 0.00090 0.00090 -1.21971 D64 0.79291 0.00000 0.00000 0.00048 0.00048 0.79339 D65 -0.57499 -0.00001 0.00000 0.00160 0.00160 -0.57339 D66 1.53255 -0.00002 0.00000 0.00065 0.00065 1.53320 D67 -2.73711 -0.00003 0.00000 0.00023 0.00023 -2.73688 D68 -1.19641 -0.00007 0.00000 -0.00005 -0.00005 -1.19646 D69 1.77380 -0.00001 0.00000 0.00224 0.00224 1.77603 D70 -2.94879 -0.00003 0.00000 -0.00029 -0.00029 -2.94908 D71 0.02141 0.00004 0.00000 0.00201 0.00200 0.02342 D72 0.59892 0.00001 0.00000 0.00044 0.00044 0.59936 D73 -2.71406 0.00008 0.00000 0.00273 0.00273 -2.71133 D74 0.00282 -0.00001 0.00000 -0.00318 -0.00318 -0.00036 D75 -2.08637 0.00001 0.00000 -0.00239 -0.00239 -2.08877 D76 2.16691 0.00008 0.00000 -0.00167 -0.00167 2.16524 D77 -2.16204 -0.00006 0.00000 -0.00386 -0.00386 -2.16590 D78 2.03196 -0.00004 0.00000 -0.00307 -0.00307 2.02888 D79 0.00205 0.00003 0.00000 -0.00235 -0.00235 -0.00030 D80 2.09221 -0.00003 0.00000 -0.00424 -0.00424 2.08797 D81 0.00302 -0.00001 0.00000 -0.00346 -0.00346 -0.00044 D82 -2.02688 0.00006 0.00000 -0.00274 -0.00274 -2.02962 D83 0.00071 0.00001 0.00000 -0.00060 -0.00060 0.00011 D84 2.97267 0.00004 0.00000 0.00054 0.00054 2.97321 D85 -2.97028 -0.00004 0.00000 -0.00276 -0.00276 -2.97304 D86 0.00168 -0.00001 0.00000 -0.00162 -0.00162 0.00006 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.022507 0.001800 NO RMS Displacement 0.003761 0.001200 NO Predicted change in Energy=-5.104324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.045173 0.001131 0.316019 2 6 0 1.398278 -1.138967 -0.202433 3 6 0 1.397059 1.140645 -0.202131 4 8 0 1.856859 -2.217710 0.137737 5 8 0 1.854406 2.219819 0.138335 6 6 0 -1.401829 1.355152 0.145619 7 1 0 -1.242304 2.441031 0.043804 8 6 0 0.271904 0.705378 -1.073535 9 1 0 -0.079303 1.347189 -1.884989 10 6 0 0.272618 -0.704753 -1.073695 11 1 0 -0.078150 -1.346840 -1.885104 12 6 0 -1.401182 -1.355897 0.145212 13 1 0 -1.241173 -2.441670 0.042987 14 6 0 -1.008713 0.760551 1.453800 15 1 0 -0.000934 1.145820 1.769005 16 1 0 -1.742948 1.129577 2.223844 17 6 0 -1.008085 -0.761526 1.453491 18 1 0 -1.741669 -1.131514 2.223699 19 1 0 0.000108 -1.146078 1.768242 20 6 0 -2.329995 -0.698832 -0.660913 21 6 0 -2.330394 0.697924 -0.660666 22 1 0 -2.932353 1.254186 -1.393530 23 1 0 -2.931605 -1.255138 -1.394028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409642 0.000000 3 C 1.409618 2.279613 0.000000 4 O 2.233944 1.220532 3.406681 0.000000 5 O 2.233951 3.406702 1.220532 4.437530 0.000000 6 C 3.707321 3.765948 2.828553 4.835747 3.369090 7 H 4.103014 4.455300 2.952579 5.596205 3.106040 8 C 2.360362 2.330053 1.488213 3.538885 2.503292 9 H 3.342111 3.345925 2.248181 4.533062 2.931647 10 C 2.360409 1.488203 2.330126 2.503283 3.538953 11 H 3.342226 2.248207 3.346076 2.931648 4.533226 12 C 3.707839 2.829292 3.766102 3.370106 4.835768 13 H 4.103889 2.953637 4.455708 3.107562 5.596533 14 C 3.346265 3.484951 2.945219 4.337461 3.472371 15 H 2.758267 3.326352 2.416565 4.174418 2.693482 16 H 4.388969 4.571697 3.968012 5.339924 4.298713 17 C 3.346322 2.945357 3.484832 3.472691 4.337269 18 H 4.388884 3.968052 4.571538 4.298891 5.339656 19 H 2.758139 2.416296 3.326100 2.693412 4.174240 20 C 4.537229 3.782056 4.181518 4.524885 5.163965 21 C 4.537072 4.181762 3.781555 5.164442 4.524060 22 H 5.410035 5.089230 4.491785 6.110270 5.117824 23 H 5.410249 4.492358 5.088981 5.118813 6.109776 6 7 8 9 10 6 C 0.000000 7 H 1.102247 0.000000 8 C 2.170236 2.560032 0.000000 9 H 2.423326 2.503858 1.092577 0.000000 10 C 2.921251 3.666027 1.410132 2.234393 0.000000 11 H 3.629975 4.407257 2.234453 2.694029 1.092565 12 C 2.711049 3.801604 2.921201 3.629842 2.170560 13 H 3.801605 4.882702 3.666052 4.407095 2.560356 14 C 1.489774 2.206052 2.833804 3.515033 3.190166 15 H 2.154463 2.488954 2.889371 3.660378 3.402998 16 H 2.118080 2.592900 3.887452 4.438195 4.277971 17 C 2.519104 3.506914 3.189990 4.056447 2.833742 18 H 3.258437 4.214781 4.277896 5.078262 3.887452 19 H 3.294614 4.169487 3.402566 4.423661 2.888881 20 C 2.393917 3.396828 2.985288 3.278746 2.635151 21 C 1.394374 2.172243 2.634856 2.643467 2.985593 22 H 2.172942 2.516107 3.266627 2.896563 3.769825 23 H 3.394751 4.310773 3.769457 3.892142 3.266892 11 12 13 14 15 11 H 0.000000 12 C 2.423361 0.000000 13 H 2.503759 1.102251 0.000000 14 C 4.056516 2.519085 3.506944 0.000000 15 H 4.424006 3.294843 4.169823 1.124013 0.000000 16 H 5.078154 3.258082 4.214466 1.126166 1.800488 17 C 3.514767 1.489764 2.206069 1.522077 2.179878 18 H 4.438008 2.118109 2.592781 2.170225 2.902267 19 H 3.659695 2.154499 2.489146 2.179869 2.291898 20 C 2.643740 1.394369 2.172209 2.889221 3.838199 21 C 3.279163 2.393962 3.396848 2.494339 3.395629 22 H 3.892744 3.394811 4.310803 3.471505 4.313536 23 H 2.896855 2.172926 2.516035 3.983797 4.935404 16 17 18 19 20 16 H 0.000000 17 C 2.170193 0.000000 18 H 2.261091 1.126169 0.000000 19 H 2.902486 1.124011 1.800400 0.000000 20 C 3.465476 2.494410 2.975622 3.395615 0.000000 21 C 2.975200 2.889317 3.465978 3.838121 1.396756 22 H 3.809935 3.983896 4.493733 4.935321 2.171138 23 H 4.493191 3.471591 3.810404 4.313558 1.099485 21 22 23 21 C 0.000000 22 H 1.099487 0.000000 23 H 2.171111 2.509324 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 8 0 2.077283 0.000314 0.274116 2 6 0 1.425443 -1.139655 -0.238393 3 6 0 1.424924 1.139958 -0.238391 4 8 0 1.886708 -2.218493 0.097822 5 8 0 1.885619 2.219036 0.097837 6 6 0 -1.370686 1.355371 0.134268 7 1 0 -1.211743 2.441188 0.030887 8 6 0 0.291912 0.704921 -1.099671 9 1 0 -0.066318 1.346731 -1.908049 10 6 0 0.292193 -0.705211 -1.099645 11 1 0 -0.065991 -1.347299 -1.907807 12 6 0 -1.370874 -1.355678 0.134224 13 1 0 -1.212115 -2.441513 0.030725 14 6 0 -0.966106 0.760825 1.438973 15 1 0 0.044562 1.145826 1.745129 16 1 0 -1.693334 1.130179 2.215482 17 6 0 -0.965946 -0.761252 1.438866 18 1 0 -1.692748 -1.130912 2.215634 19 1 0 0.044895 -1.146072 1.744669 20 6 0 -2.306635 -0.698435 -0.663678 21 6 0 -2.306603 0.698321 -0.663618 22 1 0 -2.914902 1.254671 -1.391161 23 1 0 -2.914927 -1.254653 -1.391324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200940 0.8807828 0.6753676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5550704183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001564 0.000470 -0.001349 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198231805E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002808 -0.000006575 -0.000015041 2 6 -0.000020260 -0.000004816 0.000009481 3 6 -0.000013276 -0.000007855 0.000000484 4 8 -0.000000901 -0.000005138 0.000002903 5 8 -0.000000792 0.000005965 0.000002645 6 6 0.000005616 -0.000007011 0.000012414 7 1 -0.000004760 0.000002153 0.000000263 8 6 0.000025234 -0.000014868 -0.000012345 9 1 -0.000003343 -0.000000333 -0.000006019 10 6 0.000017021 0.000038013 0.000016413 11 1 0.000001672 0.000002956 -0.000009145 12 6 0.000018456 0.000011026 -0.000002021 13 1 -0.000000808 0.000003524 0.000001569 14 6 -0.000004698 0.000001776 -0.000006173 15 1 0.000001422 -0.000000500 0.000000181 16 1 0.000003626 0.000006122 0.000002023 17 6 -0.000014526 -0.000005736 -0.000000820 18 1 -0.000003017 -0.000000304 -0.000002062 19 1 0.000005655 -0.000003142 -0.000005816 20 6 -0.000003621 -0.000015961 0.000013503 21 6 -0.000002641 0.000004120 -0.000000710 22 1 0.000000074 -0.000000834 -0.000001667 23 1 -0.000003325 -0.000002580 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038013 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023069 RMS 0.000004815 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 6 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05430 0.00192 0.00469 0.00856 0.00909 Eigenvalues --- 0.01243 0.01303 0.01499 0.01863 0.02297 Eigenvalues --- 0.02474 0.02606 0.02795 0.03275 0.03345 Eigenvalues --- 0.03560 0.03754 0.03963 0.04001 0.04120 Eigenvalues --- 0.04406 0.04566 0.04850 0.04983 0.07060 Eigenvalues --- 0.07238 0.07488 0.07891 0.08107 0.08634 Eigenvalues --- 0.09503 0.09962 0.10426 0.11824 0.12370 Eigenvalues --- 0.13781 0.15122 0.16955 0.18305 0.29028 Eigenvalues --- 0.31019 0.31996 0.32303 0.32390 0.32832 Eigenvalues --- 0.32880 0.33072 0.34149 0.36319 0.36465 Eigenvalues --- 0.38550 0.39744 0.40788 0.42767 0.43162 Eigenvalues --- 0.43754 0.49000 0.53310 0.54820 0.68107 Eigenvalues --- 0.75840 1.19510 1.20820 Eigenvectors required to have negative eigenvalues: R8 R14 D40 D39 D73 1 -0.57798 -0.53271 -0.15054 -0.14607 0.14029 D42 D34 D47 D72 D65 1 0.13920 0.13725 -0.13479 0.12763 -0.12672 RFO step: Lambda0=1.136187807D-09 Lambda=-4.56396617D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018608 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 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R2 2.66379 0.00000 0.00000 0.00002 0.00002 2.66381 R3 2.30647 0.00001 0.00000 0.00000 0.00000 2.30647 R4 2.81230 -0.00001 0.00000 -0.00001 -0.00001 2.81228 R5 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 R6 2.81231 -0.00001 0.00000 -0.00003 -0.00003 2.81228 R7 2.08295 0.00000 0.00000 0.00001 0.00001 2.08295 R8 4.10115 0.00001 0.00000 0.00022 0.00022 4.10137 R9 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81525 R10 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R11 2.06467 0.00001 0.00000 0.00000 0.00000 2.06468 R12 2.66476 -0.00002 0.00000 -0.00002 -0.00002 2.66474 R13 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R14 4.10176 0.00000 0.00000 -0.00030 -0.00030 4.10147 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81525 -0.00001 0.00000 0.00000 0.00000 2.81524 R17 2.63498 -0.00001 0.00000 0.00002 0.00002 2.63499 R18 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R19 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R23 2.63949 0.00000 0.00000 0.00000 0.00000 2.63948 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.88349 0.00000 0.00000 0.00002 0.00002 1.88350 A2 2.02629 0.00001 0.00000 0.00002 0.00002 2.02630 A3 1.90335 -0.00001 0.00000 -0.00003 -0.00003 1.90332 A4 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A5 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02632 A6 1.90330 -0.00001 0.00000 0.00000 0.00000 1.90330 A7 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A8 1.70263 0.00000 0.00000 0.00001 0.00001 1.70264 A9 2.02207 0.00000 0.00000 0.00004 0.00004 2.02211 A10 2.10286 0.00000 0.00000 -0.00006 -0.00006 2.10279 A11 1.74191 0.00000 0.00000 -0.00009 -0.00009 1.74182 A12 1.61844 0.00001 0.00000 0.00007 0.00007 1.61852 A13 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A14 1.73815 -0.00001 0.00000 -0.00005 -0.00005 1.73811 A15 2.10145 0.00000 0.00000 0.00009 0.00009 2.10154 A16 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A17 1.56423 0.00001 0.00000 0.00008 0.00008 1.56431 A18 1.87534 0.00000 0.00000 -0.00012 -0.00012 1.87522 A19 2.19877 0.00000 0.00000 -0.00003 -0.00003 2.19874 A20 1.86720 0.00001 0.00000 0.00003 0.00003 1.86724 A21 2.10152 0.00000 0.00000 0.00002 0.00002 2.10154 A22 1.73857 -0.00002 0.00000 -0.00030 -0.00030 1.73826 A23 2.19890 -0.00001 0.00000 -0.00008 -0.00008 2.19882 A24 1.87500 0.00001 0.00000 0.00011 0.00011 1.87511 A25 1.56398 0.00000 0.00000 0.00020 0.00020 1.56417 A26 1.70266 0.00000 0.00000 0.00000 0.00000 1.70266 A27 1.74162 0.00000 0.00000 0.00015 0.00015 1.74177 A28 1.61846 0.00001 0.00000 0.00008 0.00008 1.61854 A29 2.02211 0.00000 0.00000 -0.00001 -0.00001 2.02210 A30 2.10280 0.00000 0.00000 -0.00001 -0.00001 2.10279 A31 2.08916 0.00000 0.00000 -0.00007 -0.00007 2.08909 A32 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A33 1.87298 0.00000 0.00000 0.00001 0.00001 1.87298 A34 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A35 1.85510 0.00000 0.00000 -0.00006 -0.00006 1.85504 A36 1.92032 0.00000 0.00000 0.00000 0.00000 1.92032 A37 1.90508 0.00000 0.00000 0.00005 0.00005 1.90513 A38 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98126 A39 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87299 A40 1.92420 0.00000 0.00000 -0.00003 -0.00003 1.92416 A41 1.90512 0.00000 0.00000 0.00001 0.00001 1.90513 A42 1.92031 0.00000 0.00000 0.00001 0.00001 1.92032 A43 1.85497 0.00000 0.00000 0.00005 0.00005 1.85502 A44 2.06158 0.00000 0.00000 -0.00005 -0.00005 2.06153 A45 2.10777 0.00000 0.00000 0.00001 0.00001 2.10779 A46 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A47 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A48 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A49 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 D1 3.12286 0.00000 0.00000 0.00024 0.00024 3.12310 D2 -0.01639 0.00000 0.00000 0.00021 0.00021 -0.01619 D3 -3.12291 0.00000 0.00000 -0.00027 -0.00027 -3.12318 D4 0.01636 0.00000 0.00000 -0.00023 -0.00023 0.01613 D5 0.01012 0.00000 0.00000 -0.00010 -0.00010 0.01002 D6 2.68187 0.00000 0.00000 -0.00017 -0.00017 2.68170 D7 -1.93902 -0.00001 0.00000 -0.00011 -0.00011 -1.93913 D8 -3.12851 0.00000 0.00000 -0.00014 -0.00014 -3.12865 D9 -0.45676 0.00000 0.00000 -0.00021 -0.00021 -0.45697 D10 1.20554 0.00000 0.00000 -0.00015 -0.00015 1.20539 D11 1.93933 -0.00001 0.00000 0.00002 0.00002 1.93934 D12 -2.68152 0.00000 0.00000 0.00010 0.00010 -2.68142 D13 -0.01003 0.00000 0.00000 0.00017 0.00017 -0.00986 D14 -1.20520 0.00000 0.00000 0.00006 0.00006 -1.20514 D15 0.45713 0.00000 0.00000 0.00014 0.00014 0.45728 D16 3.12862 0.00000 0.00000 0.00022 0.00022 3.12884 D17 1.18771 0.00000 0.00000 0.00032 0.00032 1.18803 D18 -0.92080 0.00000 0.00000 0.00022 0.00022 -0.92057 D19 3.13074 0.00000 0.00000 0.00025 0.00025 3.13099 D20 -0.87166 0.00000 0.00000 0.00030 0.00030 -0.87136 D21 -2.98017 0.00000 0.00000 0.00020 0.00020 -2.97997 D22 1.07137 0.00000 0.00000 0.00023 0.00023 1.07159 D23 -2.97940 0.00001 0.00000 0.00027 0.00027 -2.97913 D24 1.19528 0.00000 0.00000 0.00017 0.00017 1.19545 D25 -1.03638 0.00000 0.00000 0.00020 0.00020 -1.03617 D26 -0.79302 0.00000 0.00000 -0.00015 -0.00015 -0.79317 D27 1.22018 0.00000 0.00000 -0.00020 -0.00020 1.21998 D28 -2.95649 0.00000 0.00000 -0.00014 -0.00014 -2.95663 D29 1.01189 0.00000 0.00000 -0.00017 -0.00017 1.01172 D30 3.02509 0.00000 0.00000 -0.00022 -0.00022 3.02487 D31 -1.15157 0.00000 0.00000 -0.00016 -0.00016 -1.15173 D32 2.73749 0.00000 0.00000 -0.00013 -0.00013 2.73736 D33 -1.53249 0.00000 0.00000 -0.00018 -0.00018 -1.53268 D34 0.57402 0.00000 0.00000 -0.00012 -0.00012 0.57390 D35 2.94900 0.00000 0.00000 0.00004 0.00004 2.94905 D36 -0.02345 0.00000 0.00000 0.00002 0.00002 -0.02343 D37 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D38 -1.77602 0.00000 0.00000 -0.00004 -0.00004 -1.77606 D39 -0.59971 0.00000 0.00000 0.00005 0.00005 -0.59966 D40 2.71103 0.00000 0.00000 0.00002 0.00002 2.71105 D41 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D42 -2.63806 0.00000 0.00000 -0.00001 -0.00001 -2.63807 D43 1.85338 -0.00001 0.00000 -0.00032 -0.00032 1.85305 D44 -1.85318 0.00001 0.00000 0.00007 0.00007 -1.85312 D45 1.79199 0.00001 0.00000 0.00010 0.00010 1.79209 D46 0.00025 0.00000 0.00000 -0.00022 -0.00022 0.00003 D47 2.63770 0.00001 0.00000 0.00008 0.00008 2.63778 D48 -0.00031 0.00000 0.00000 0.00011 0.00011 -0.00019 D49 -1.79205 0.00000 0.00000 -0.00020 -0.00020 -1.79226 D50 -1.18822 0.00000 0.00000 0.00014 0.00014 -1.18809 D51 0.87112 0.00000 0.00000 0.00016 0.00016 0.87128 D52 2.97893 0.00001 0.00000 0.00013 0.00013 2.97907 D53 -3.13123 0.00000 0.00000 0.00019 0.00019 -3.13104 D54 -1.07189 0.00000 0.00000 0.00021 0.00021 -1.07167 D55 1.03593 0.00000 0.00000 0.00019 0.00019 1.03611 D56 0.92034 0.00000 0.00000 0.00017 0.00017 0.92051 D57 2.97969 0.00000 0.00000 0.00020 0.00020 2.97988 D58 -1.19568 0.00000 0.00000 0.00017 0.00017 -1.19552 D59 1.15208 0.00000 0.00000 -0.00017 -0.00017 1.15191 D60 -3.02451 0.00000 0.00000 -0.00018 -0.00018 -3.02469 D61 -1.01141 0.00000 0.00000 -0.00015 -0.00015 -1.01156 D62 2.95688 0.00000 0.00000 -0.00010 -0.00010 2.95678 D63 -1.21971 0.00000 0.00000 -0.00010 -0.00010 -1.21982 D64 0.79339 0.00000 0.00000 -0.00008 -0.00008 0.79331 D65 -0.57339 -0.00001 0.00000 -0.00034 -0.00034 -0.57373 D66 1.53320 0.00000 0.00000 -0.00035 -0.00035 1.53285 D67 -2.73688 0.00000 0.00000 -0.00032 -0.00032 -2.73720 D68 -1.19646 0.00001 0.00000 0.00006 0.00006 -1.19640 D69 1.77603 0.00000 0.00000 0.00005 0.00005 1.77609 D70 -2.94908 0.00000 0.00000 0.00002 0.00002 -2.94906 D71 0.02342 0.00000 0.00000 0.00001 0.00001 0.02342 D72 0.59936 0.00001 0.00000 0.00027 0.00027 0.59963 D73 -2.71133 0.00000 0.00000 0.00026 0.00026 -2.71107 D74 -0.00036 0.00000 0.00000 0.00025 0.00025 -0.00011 D75 -2.08877 0.00000 0.00000 0.00028 0.00028 -2.08848 D76 2.16524 0.00000 0.00000 0.00021 0.00021 2.16545 D77 -2.16590 0.00000 0.00000 0.00024 0.00024 -2.16565 D78 2.02888 0.00000 0.00000 0.00028 0.00028 2.02916 D79 -0.00030 0.00000 0.00000 0.00020 0.00020 -0.00010 D80 2.08797 0.00000 0.00000 0.00028 0.00028 2.08825 D81 -0.00044 0.00000 0.00000 0.00032 0.00032 -0.00012 D82 -2.02962 0.00000 0.00000 0.00024 0.00024 -2.02938 D83 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D84 2.97321 0.00000 0.00000 -0.00010 -0.00010 2.97311 D85 -2.97304 0.00000 0.00000 -0.00012 -0.00012 -2.97316 D86 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00003 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.225158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,10) 1.4882 -DE/DX = 0.0 ! ! R5 R(3,5) 1.2205 -DE/DX = 0.0 ! ! R6 R(3,8) 1.4882 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1022 -DE/DX = 0.0 ! ! R8 R(6,8) 2.1702 -DE/DX = 0.0 ! ! R9 R(6,14) 1.4898 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3944 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4101 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0926 -DE/DX = 0.0 ! ! R14 R(10,12) 2.1706 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1023 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4898 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(17,19) 1.124 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3968 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9159 -DE/DX = 0.0 ! ! A2 A(1,2,4) 116.0976 -DE/DX = 0.0 ! ! A3 A(1,2,10) 109.0536 -DE/DX = 0.0 ! ! A4 A(4,2,10) 134.8485 -DE/DX = 0.0 ! ! A5 A(1,3,5) 116.1 -DE/DX = 0.0 ! ! A6 A(1,3,8) 109.0513 -DE/DX = 0.0 ! ! A7 A(5,3,8) 134.8486 -DE/DX = 0.0 ! ! A8 A(7,6,8) 97.5534 -DE/DX = 0.0 ! ! A9 A(7,6,14) 115.8563 -DE/DX = 0.0 ! ! A10 A(7,6,21) 120.4848 -DE/DX = 0.0 ! ! A11 A(8,6,14) 99.8042 -DE/DX = 0.0 ! ! A12 A(8,6,21) 92.73 -DE/DX = 0.0 ! ! A13 A(14,6,21) 119.6935 -DE/DX = 0.0 ! ! A14 A(3,8,6) 99.5889 -DE/DX = 0.0 ! ! A15 A(3,8,9) 120.4042 -DE/DX = 0.0 ! ! A16 A(3,8,10) 106.9873 -DE/DX = 0.0 ! ! A17 A(6,8,9) 89.6238 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.449 -DE/DX = 0.0 ! ! A19 A(9,8,10) 125.9803 -DE/DX = 0.0 ! ! A20 A(2,10,8) 106.983 -DE/DX = 0.0 ! ! A21 A(2,10,11) 120.4083 -DE/DX = 0.0 ! ! A22 A(2,10,12) 99.6127 -DE/DX = 0.0 ! ! A23 A(8,10,11) 125.9875 -DE/DX = 0.0 ! ! A24 A(8,10,12) 107.4296 -DE/DX = 0.0 ! ! A25 A(11,10,12) 89.6092 -DE/DX = 0.0 ! ! A26 A(10,12,13) 97.5552 -DE/DX = 0.0 ! ! A27 A(10,12,17) 99.7872 -DE/DX = 0.0 ! ! A28 A(10,12,20) 92.7311 -DE/DX = 0.0 ! ! A29 A(13,12,17) 115.8582 -DE/DX = 0.0 ! ! A30 A(13,12,20) 120.4817 -DE/DX = 0.0 ! ! A31 A(17,12,20) 119.7001 -DE/DX = 0.0 ! ! A32 A(6,14,15) 110.2448 -DE/DX = 0.0 ! ! A33 A(6,14,16) 107.3136 -DE/DX = 0.0 ! ! A34 A(6,14,17) 113.5189 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2894 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0261 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.153 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5181 -DE/DX = 0.0 ! ! A39 A(12,17,18) 107.3162 -DE/DX = 0.0 ! ! A40 A(12,17,19) 110.2484 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.1552 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.0255 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.2819 -DE/DX = 0.0 ! ! A44 A(12,20,21) 118.1197 -DE/DX = 0.0 ! ! A45 A(12,20,23) 120.7665 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3932 -DE/DX = 0.0 ! ! A47 A(6,21,20) 118.1158 -DE/DX = 0.0 ! ! A48 A(6,21,22) 120.7675 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3956 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.9266 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -0.9393 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) -178.9296 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.9374 -DE/DX = 0.0 ! ! D5 D(1,2,10,8) 0.5798 -DE/DX = 0.0 ! ! D6 D(1,2,10,11) 153.6597 -DE/DX = 0.0 ! ! D7 D(1,2,10,12) -111.0974 -DE/DX = 0.0 ! ! D8 D(4,2,10,8) -179.2504 -DE/DX = 0.0 ! ! D9 D(4,2,10,11) -26.1705 -DE/DX = 0.0 ! ! D10 D(4,2,10,12) 69.0724 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) 111.1154 -DE/DX = 0.0 ! ! D12 D(1,3,8,9) -153.6398 -DE/DX = 0.0 ! ! D13 D(1,3,8,10) -0.5748 -DE/DX = 0.0 ! ! D14 D(5,3,8,6) -69.053 -DE/DX = 0.0 ! ! D15 D(5,3,8,9) 26.1918 -DE/DX = 0.0 ! ! D16 D(5,3,8,10) 179.2568 -DE/DX = 0.0 ! ! D17 D(7,6,8,3) 68.0508 -DE/DX = 0.0 ! ! D18 D(7,6,8,9) -52.7577 -DE/DX = 0.0 ! ! D19 D(7,6,8,10) 179.3779 -DE/DX = 0.0 ! ! D20 D(14,6,8,3) -49.9424 -DE/DX = 0.0 ! ! D21 D(14,6,8,9) -170.7509 -DE/DX = 0.0 ! ! D22 D(14,6,8,10) 61.3847 -DE/DX = 0.0 ! ! D23 D(21,6,8,3) -170.7071 -DE/DX = 0.0 ! ! D24 D(21,6,8,9) 68.4844 -DE/DX = 0.0 ! ! D25 D(21,6,8,10) -59.38 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -45.4369 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 69.9112 -DE/DX = 0.0 ! ! D28 D(7,6,14,17) -169.3942 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 57.9771 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 173.3251 -DE/DX = 0.0 ! ! D31 D(8,6,14,17) -65.9803 -DE/DX = 0.0 ! ! D32 D(21,6,14,15) 156.8465 -DE/DX = 0.0 ! ! D33 D(21,6,14,16) -87.8055 -DE/DX = 0.0 ! ! D34 D(21,6,14,17) 32.8891 -DE/DX = 0.0 ! ! D35 D(7,6,21,20) 168.9655 -DE/DX = 0.0 ! ! D36 D(7,6,21,22) -1.3434 -DE/DX = 0.0 ! ! D37 D(8,6,21,20) 68.5502 -DE/DX = 0.0 ! ! D38 D(8,6,21,22) -101.7586 -DE/DX = 0.0 ! ! D39 D(14,6,21,20) -34.3607 -DE/DX = 0.0 ! ! D40 D(14,6,21,22) 155.3305 -DE/DX = 0.0 ! ! D41 D(3,8,10,2) -0.003 -DE/DX = 0.0 ! ! D42 D(3,8,10,11) -151.1497 -DE/DX = 0.0 ! ! D43 D(3,8,10,12) 106.1907 -DE/DX = 0.0 ! ! D44 D(6,8,10,2) -106.1796 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) 102.6736 -DE/DX = 0.0 ! ! D46 D(6,8,10,12) 0.0141 -DE/DX = 0.0 ! ! D47 D(9,8,10,2) 151.1292 -DE/DX = 0.0 ! ! D48 D(9,8,10,11) -0.0175 -DE/DX = 0.0 ! ! D49 D(9,8,10,12) -102.6771 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -68.0803 -DE/DX = 0.0 ! ! D51 D(2,10,12,17) 49.9114 -DE/DX = 0.0 ! ! D52 D(2,10,12,20) 170.6804 -DE/DX = 0.0 ! ! D53 D(8,10,12,13) -179.4064 -DE/DX = 0.0 ! ! D54 D(8,10,12,17) -61.4147 -DE/DX = 0.0 ! ! D55 D(8,10,12,20) 59.3543 -DE/DX = 0.0 ! ! D56 D(11,10,12,13) 52.7318 -DE/DX = 0.0 ! ! D57 D(11,10,12,17) 170.7234 -DE/DX = 0.0 ! ! D58 D(11,10,12,20) -68.5076 -DE/DX = 0.0 ! ! D59 D(10,12,17,14) 66.0093 -DE/DX = 0.0 ! ! D60 D(10,12,17,18) -173.2919 -DE/DX = 0.0 ! ! D61 D(10,12,17,19) -57.9495 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 169.4167 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -69.8845 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 45.458 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) -32.8529 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 87.8459 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -156.8116 -DE/DX = 0.0 ! ! D68 D(10,12,20,21) -68.5522 -DE/DX = 0.0 ! ! D69 D(10,12,20,23) 101.7593 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) -168.9697 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) 1.3418 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) 34.3408 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) -155.3478 -DE/DX = 0.0 ! ! D74 D(6,14,17,12) -0.0207 -DE/DX = 0.0 ! ! D75 D(6,14,17,18) -119.6775 -DE/DX = 0.0 ! ! D76 D(6,14,17,19) 124.0591 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -124.0969 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 116.2464 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -0.017 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 119.6316 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -0.0251 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -116.2886 -DE/DX = 0.0 ! ! D83 D(12,20,21,6) 0.0064 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) 170.3527 -DE/DX = 0.0 ! ! D85 D(23,20,21,6) -170.3426 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) 0.0036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.045173 0.001131 0.316019 2 6 0 1.398278 -1.138967 -0.202433 3 6 0 1.397059 1.140645 -0.202131 4 8 0 1.856859 -2.217710 0.137737 5 8 0 1.854406 2.219819 0.138335 6 6 0 -1.401829 1.355152 0.145619 7 1 0 -1.242304 2.441031 0.043804 8 6 0 0.271904 0.705378 -1.073535 9 1 0 -0.079303 1.347189 -1.884989 10 6 0 0.272618 -0.704753 -1.073695 11 1 0 -0.078150 -1.346840 -1.885104 12 6 0 -1.401182 -1.355897 0.145212 13 1 0 -1.241173 -2.441670 0.042987 14 6 0 -1.008713 0.760551 1.453800 15 1 0 -0.000934 1.145820 1.769005 16 1 0 -1.742948 1.129577 2.223844 17 6 0 -1.008085 -0.761526 1.453491 18 1 0 -1.741669 -1.131514 2.223699 19 1 0 0.000108 -1.146078 1.768242 20 6 0 -2.329995 -0.698832 -0.660913 21 6 0 -2.330394 0.697924 -0.660666 22 1 0 -2.932353 1.254186 -1.393530 23 1 0 -2.931605 -1.255138 -1.394028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409642 0.000000 3 C 1.409618 2.279613 0.000000 4 O 2.233944 1.220532 3.406681 0.000000 5 O 2.233951 3.406702 1.220532 4.437530 0.000000 6 C 3.707321 3.765948 2.828553 4.835747 3.369090 7 H 4.103014 4.455300 2.952579 5.596205 3.106040 8 C 2.360362 2.330053 1.488213 3.538885 2.503292 9 H 3.342111 3.345925 2.248181 4.533062 2.931647 10 C 2.360409 1.488203 2.330126 2.503283 3.538953 11 H 3.342226 2.248207 3.346076 2.931648 4.533226 12 C 3.707839 2.829292 3.766102 3.370106 4.835768 13 H 4.103889 2.953637 4.455708 3.107562 5.596533 14 C 3.346265 3.484951 2.945219 4.337461 3.472371 15 H 2.758267 3.326352 2.416565 4.174418 2.693482 16 H 4.388969 4.571697 3.968012 5.339924 4.298713 17 C 3.346322 2.945357 3.484832 3.472691 4.337269 18 H 4.388884 3.968052 4.571538 4.298891 5.339656 19 H 2.758139 2.416296 3.326100 2.693412 4.174240 20 C 4.537229 3.782056 4.181518 4.524885 5.163965 21 C 4.537072 4.181762 3.781555 5.164442 4.524060 22 H 5.410035 5.089230 4.491785 6.110270 5.117824 23 H 5.410249 4.492358 5.088981 5.118813 6.109776 6 7 8 9 10 6 C 0.000000 7 H 1.102247 0.000000 8 C 2.170236 2.560032 0.000000 9 H 2.423326 2.503858 1.092577 0.000000 10 C 2.921251 3.666027 1.410132 2.234393 0.000000 11 H 3.629975 4.407257 2.234453 2.694029 1.092565 12 C 2.711049 3.801604 2.921201 3.629842 2.170560 13 H 3.801605 4.882702 3.666052 4.407095 2.560356 14 C 1.489774 2.206052 2.833804 3.515033 3.190166 15 H 2.154463 2.488954 2.889371 3.660378 3.402998 16 H 2.118080 2.592900 3.887452 4.438195 4.277971 17 C 2.519104 3.506914 3.189990 4.056447 2.833742 18 H 3.258437 4.214781 4.277896 5.078262 3.887452 19 H 3.294614 4.169487 3.402566 4.423661 2.888881 20 C 2.393917 3.396828 2.985288 3.278746 2.635151 21 C 1.394374 2.172243 2.634856 2.643467 2.985593 22 H 2.172942 2.516107 3.266627 2.896563 3.769825 23 H 3.394751 4.310773 3.769457 3.892142 3.266892 11 12 13 14 15 11 H 0.000000 12 C 2.423361 0.000000 13 H 2.503759 1.102251 0.000000 14 C 4.056516 2.519085 3.506944 0.000000 15 H 4.424006 3.294843 4.169823 1.124013 0.000000 16 H 5.078154 3.258082 4.214466 1.126166 1.800488 17 C 3.514767 1.489764 2.206069 1.522077 2.179878 18 H 4.438008 2.118109 2.592781 2.170225 2.902267 19 H 3.659695 2.154499 2.489146 2.179869 2.291898 20 C 2.643740 1.394369 2.172209 2.889221 3.838199 21 C 3.279163 2.393962 3.396848 2.494339 3.395629 22 H 3.892744 3.394811 4.310803 3.471505 4.313536 23 H 2.896855 2.172926 2.516035 3.983797 4.935404 16 17 18 19 20 16 H 0.000000 17 C 2.170193 0.000000 18 H 2.261091 1.126169 0.000000 19 H 2.902486 1.124011 1.800400 0.000000 20 C 3.465476 2.494410 2.975622 3.395615 0.000000 21 C 2.975200 2.889317 3.465978 3.838121 1.396756 22 H 3.809935 3.983896 4.493733 4.935321 2.171138 23 H 4.493191 3.471591 3.810404 4.313558 1.099485 21 22 23 21 C 0.000000 22 H 1.099487 0.000000 23 H 2.171111 2.509324 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 8 0 2.077283 0.000314 0.274116 2 6 0 1.425443 -1.139655 -0.238393 3 6 0 1.424924 1.139958 -0.238391 4 8 0 1.886708 -2.218493 0.097822 5 8 0 1.885619 2.219036 0.097837 6 6 0 -1.370686 1.355371 0.134268 7 1 0 -1.211743 2.441188 0.030887 8 6 0 0.291912 0.704921 -1.099671 9 1 0 -0.066318 1.346731 -1.908049 10 6 0 0.292193 -0.705211 -1.099645 11 1 0 -0.065991 -1.347299 -1.907807 12 6 0 -1.370874 -1.355678 0.134224 13 1 0 -1.212115 -2.441513 0.030725 14 6 0 -0.966106 0.760825 1.438973 15 1 0 0.044562 1.145826 1.745129 16 1 0 -1.693334 1.130179 2.215482 17 6 0 -0.965946 -0.761252 1.438866 18 1 0 -1.692748 -1.130912 2.215634 19 1 0 0.044895 -1.146072 1.744669 20 6 0 -2.306635 -0.698435 -0.663678 21 6 0 -2.306603 0.698321 -0.663618 22 1 0 -2.914902 1.254671 -1.391161 23 1 0 -2.914927 -1.254653 -1.391324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200940 0.8807828 0.6753676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677313 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.263247 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205119 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205252 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080672 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892505 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897107 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151506 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892513 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.149010 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859926 Mulliken charges: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C -0.080740 7 H 0.138119 8 C -0.205119 9 H 0.170607 10 C -0.205252 11 H 0.170632 12 C -0.080672 13 H 0.138107 14 C -0.151505 15 H 0.107495 16 H 0.102893 17 C -0.151506 18 H 0.102893 19 H 0.107487 20 C -0.149010 21 C -0.148925 22 H 0.140076 23 H 0.140074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C 0.057379 8 C -0.034513 10 C -0.034620 12 C 0.057434 14 C 0.058883 17 C 0.058873 20 C -0.008936 21 C -0.008849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0008 Z= -1.7783 Tot= 5.5641 N-N= 4.705550704183D+02 E-N=-8.432616835935D+02 KE=-4.715037475812D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RAM1|ZDO|C10H10O3|AWP13|01-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity||Exo_TS_Prod uctSP_Attempt1||0,1|O,2.0451733965,0.0011314792,0.3160192694|C,1.39827 78757,-1.1389673409,-0.2024326773|C,1.3970586788,1.1406450766,-0.20213 06405|O,1.8568593108,-2.2177103678,0.1377371635|O,1.854406049,2.219818 6527,0.1383348234|C,-1.4018289397,1.3551515117,0.1456191497|H,-1.24230 42525,2.4410310651,0.0438043212|C,0.2719038269,0.7053780209,-1.0735350 318|H,-0.0793031918,1.3471885569,-1.8849890552|C,0.2726182837,-0.70475 33693,-1.0736949637|H,-0.0781501525,-1.3468404899,-1.8851037088|C,-1.4 011824613,-1.3558972462,0.1452120199|H,-1.2411734724,-2.4416704188,0.0 429867083|C,-1.0087133454,0.7605511285,1.4537996062|H,-0.0009338634,1. 1458198972,1.769005408|H,-1.7429484585,1.1295766452,2.2238439484|C,-1. 0080845947,-0.7615258592,1.4534909829|H,-1.7416686455,-1.1315137595,2. 2236988688|H,0.000108075,-1.1460778678,1.768241874|C,-2.3299952702,-0. 6988322466,-0.6609130922|C,-2.3303936258,0.6979235255,-0.6606664462|H, -2.9323531404,1.2541859452,-1.3935296836|H,-2.931605082,-1.2551375384, -1.3940278443||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4 .476e-009|RMSF=9.301e-006|Dipole=-2.0679516,-0.000851,-0.7181207|PG=C0 1 [X(C10H10O3)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:38:06 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" ------------------------- Exo_TS_ProductSP_Attempt1 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.0451733965,0.0011314792,0.3160192694 C,0,1.3982778757,-1.1389673409,-0.2024326773 C,0,1.3970586788,1.1406450766,-0.2021306405 O,0,1.8568593108,-2.2177103678,0.1377371635 O,0,1.854406049,2.2198186527,0.1383348234 C,0,-1.4018289397,1.3551515117,0.1456191497 H,0,-1.2423042525,2.4410310651,0.0438043212 C,0,0.2719038269,0.7053780209,-1.0735350318 H,0,-0.0793031918,1.3471885569,-1.8849890552 C,0,0.2726182837,-0.7047533693,-1.0736949637 H,0,-0.0781501525,-1.3468404899,-1.8851037088 C,0,-1.4011824613,-1.3558972462,0.1452120199 H,0,-1.2411734724,-2.4416704188,0.0429867083 C,0,-1.0087133454,0.7605511285,1.4537996062 H,0,-0.0009338634,1.1458198972,1.769005408 H,0,-1.7429484585,1.1295766452,2.2238439484 C,0,-1.0080845947,-0.7615258592,1.4534909829 H,0,-1.7416686455,-1.1315137595,2.2236988688 H,0,0.000108075,-1.1460778678,1.768241874 C,0,-2.3299952702,-0.6988322466,-0.6609130922 C,0,-2.3303936258,0.6979235255,-0.6606664462 H,0,-2.9323531404,1.2541859452,-1.3935296836 H,0,-2.931605082,-1.2551375384,-1.3940278443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.2205 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.4882 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(6,8) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.1706 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1023 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5221 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3968 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9159 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 116.0976 calculate D2E/DX2 analytically ! ! A3 A(1,2,10) 109.0536 calculate D2E/DX2 analytically ! ! A4 A(4,2,10) 134.8485 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.1 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 109.0513 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 134.8486 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 97.5534 calculate D2E/DX2 analytically ! ! A9 A(7,6,14) 115.8563 calculate D2E/DX2 analytically ! ! A10 A(7,6,21) 120.4848 calculate D2E/DX2 analytically ! ! A11 A(8,6,14) 99.8042 calculate D2E/DX2 analytically ! ! A12 A(8,6,21) 92.73 calculate D2E/DX2 analytically ! ! A13 A(14,6,21) 119.6935 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 99.5889 calculate D2E/DX2 analytically ! ! A15 A(3,8,9) 120.4042 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 106.9873 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 89.6238 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 107.449 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 125.9803 calculate D2E/DX2 analytically ! ! A20 A(2,10,8) 106.983 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 120.4083 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 99.6127 calculate D2E/DX2 analytically ! ! A23 A(8,10,11) 125.9875 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 107.4296 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 89.6092 calculate D2E/DX2 analytically ! ! A26 A(10,12,13) 97.5552 calculate D2E/DX2 analytically ! ! A27 A(10,12,17) 99.7872 calculate D2E/DX2 analytically ! ! A28 A(10,12,20) 92.7311 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 115.8582 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 120.4817 calculate D2E/DX2 analytically ! ! A31 A(17,12,20) 119.7001 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 110.2448 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 107.3136 calculate D2E/DX2 analytically ! ! A34 A(6,14,17) 113.5189 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 106.2894 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.0261 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.153 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 113.5181 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 107.3162 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 110.2484 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 109.1552 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.0255 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 106.2819 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 118.1197 calculate D2E/DX2 analytically ! ! A45 A(12,20,23) 120.7665 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 120.3932 calculate D2E/DX2 analytically ! ! A47 A(6,21,20) 118.1158 calculate D2E/DX2 analytically ! ! A48 A(6,21,22) 120.7675 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.3956 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 178.9266 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -0.9393 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,5) -178.9296 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,8) 0.9374 calculate D2E/DX2 analytically ! ! D5 D(1,2,10,8) 0.5798 calculate D2E/DX2 analytically ! ! D6 D(1,2,10,11) 153.6597 calculate D2E/DX2 analytically ! ! D7 D(1,2,10,12) -111.0974 calculate D2E/DX2 analytically ! ! D8 D(4,2,10,8) -179.2504 calculate D2E/DX2 analytically ! ! D9 D(4,2,10,11) -26.1705 calculate D2E/DX2 analytically ! ! D10 D(4,2,10,12) 69.0724 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,6) 111.1154 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,9) -153.6398 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,10) -0.5748 calculate D2E/DX2 analytically ! ! D14 D(5,3,8,6) -69.053 calculate D2E/DX2 analytically ! ! D15 D(5,3,8,9) 26.1918 calculate D2E/DX2 analytically ! ! D16 D(5,3,8,10) 179.2568 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,3) 68.0508 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,9) -52.7577 calculate D2E/DX2 analytically ! ! D19 D(7,6,8,10) 179.3779 calculate D2E/DX2 analytically ! ! D20 D(14,6,8,3) -49.9424 calculate D2E/DX2 analytically ! ! D21 D(14,6,8,9) -170.7509 calculate D2E/DX2 analytically ! ! D22 D(14,6,8,10) 61.3847 calculate D2E/DX2 analytically ! ! D23 D(21,6,8,3) -170.7071 calculate D2E/DX2 analytically ! ! D24 D(21,6,8,9) 68.4844 calculate D2E/DX2 analytically ! ! D25 D(21,6,8,10) -59.38 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -45.4369 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 69.9112 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,17) -169.3942 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 57.9771 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 173.3251 calculate D2E/DX2 analytically ! ! D31 D(8,6,14,17) -65.9803 calculate D2E/DX2 analytically ! ! D32 D(21,6,14,15) 156.8465 calculate D2E/DX2 analytically ! ! D33 D(21,6,14,16) -87.8055 calculate D2E/DX2 analytically ! ! D34 D(21,6,14,17) 32.8891 calculate D2E/DX2 analytically ! ! D35 D(7,6,21,20) 168.9655 calculate D2E/DX2 analytically ! ! D36 D(7,6,21,22) -1.3434 calculate D2E/DX2 analytically ! ! D37 D(8,6,21,20) 68.5502 calculate D2E/DX2 analytically ! ! D38 D(8,6,21,22) -101.7586 calculate D2E/DX2 analytically ! ! D39 D(14,6,21,20) -34.3607 calculate D2E/DX2 analytically ! ! D40 D(14,6,21,22) 155.3305 calculate D2E/DX2 analytically ! ! D41 D(3,8,10,2) -0.003 calculate D2E/DX2 analytically ! ! D42 D(3,8,10,11) -151.1497 calculate D2E/DX2 analytically ! ! D43 D(3,8,10,12) 106.1907 calculate D2E/DX2 analytically ! ! D44 D(6,8,10,2) -106.1796 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,11) 102.6736 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,12) 0.0141 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,2) 151.1292 calculate D2E/DX2 analytically ! ! D48 D(9,8,10,11) -0.0175 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,12) -102.6771 calculate D2E/DX2 analytically ! ! D50 D(2,10,12,13) -68.0803 calculate D2E/DX2 analytically ! ! D51 D(2,10,12,17) 49.9114 calculate D2E/DX2 analytically ! ! D52 D(2,10,12,20) 170.6804 calculate D2E/DX2 analytically ! ! D53 D(8,10,12,13) -179.4064 calculate D2E/DX2 analytically ! ! D54 D(8,10,12,17) -61.4147 calculate D2E/DX2 analytically ! ! D55 D(8,10,12,20) 59.3543 calculate D2E/DX2 analytically ! ! D56 D(11,10,12,13) 52.7318 calculate D2E/DX2 analytically ! ! D57 D(11,10,12,17) 170.7234 calculate D2E/DX2 analytically ! ! D58 D(11,10,12,20) -68.5076 calculate D2E/DX2 analytically ! ! D59 D(10,12,17,14) 66.0093 calculate D2E/DX2 analytically ! ! D60 D(10,12,17,18) -173.2919 calculate D2E/DX2 analytically ! ! D61 D(10,12,17,19) -57.9495 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) 169.4167 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) -69.8845 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) 45.458 calculate D2E/DX2 analytically ! ! D65 D(20,12,17,14) -32.8529 calculate D2E/DX2 analytically ! ! D66 D(20,12,17,18) 87.8459 calculate D2E/DX2 analytically ! ! D67 D(20,12,17,19) -156.8116 calculate D2E/DX2 analytically ! ! D68 D(10,12,20,21) -68.5522 calculate D2E/DX2 analytically ! ! D69 D(10,12,20,23) 101.7593 calculate D2E/DX2 analytically ! ! D70 D(13,12,20,21) -168.9697 calculate D2E/DX2 analytically ! ! D71 D(13,12,20,23) 1.3418 calculate D2E/DX2 analytically ! ! D72 D(17,12,20,21) 34.3408 calculate D2E/DX2 analytically ! ! D73 D(17,12,20,23) -155.3478 calculate D2E/DX2 analytically ! ! D74 D(6,14,17,12) -0.0207 calculate D2E/DX2 analytically ! ! D75 D(6,14,17,18) -119.6775 calculate D2E/DX2 analytically ! ! D76 D(6,14,17,19) 124.0591 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -124.0969 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) 116.2464 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -0.017 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 119.6316 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -0.0251 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -116.2886 calculate D2E/DX2 analytically ! ! D83 D(12,20,21,6) 0.0064 calculate D2E/DX2 analytically ! ! D84 D(12,20,21,22) 170.3527 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,6) -170.3426 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) 0.0036 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 8 0 2.045173 0.001131 0.316019 2 6 0 1.398278 -1.138967 -0.202433 3 6 0 1.397059 1.140645 -0.202131 4 8 0 1.856859 -2.217710 0.137737 5 8 0 1.854406 2.219819 0.138335 6 6 0 -1.401829 1.355152 0.145619 7 1 0 -1.242304 2.441031 0.043804 8 6 0 0.271904 0.705378 -1.073535 9 1 0 -0.079303 1.347189 -1.884989 10 6 0 0.272618 -0.704753 -1.073695 11 1 0 -0.078150 -1.346840 -1.885104 12 6 0 -1.401182 -1.355897 0.145212 13 1 0 -1.241173 -2.441670 0.042987 14 6 0 -1.008713 0.760551 1.453800 15 1 0 -0.000934 1.145820 1.769005 16 1 0 -1.742948 1.129577 2.223844 17 6 0 -1.008085 -0.761526 1.453491 18 1 0 -1.741669 -1.131514 2.223699 19 1 0 0.000108 -1.146078 1.768242 20 6 0 -2.329995 -0.698832 -0.660913 21 6 0 -2.330394 0.697924 -0.660666 22 1 0 -2.932353 1.254186 -1.393530 23 1 0 -2.931605 -1.255138 -1.394028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409642 0.000000 3 C 1.409618 2.279613 0.000000 4 O 2.233944 1.220532 3.406681 0.000000 5 O 2.233951 3.406702 1.220532 4.437530 0.000000 6 C 3.707321 3.765948 2.828553 4.835747 3.369090 7 H 4.103014 4.455300 2.952579 5.596205 3.106040 8 C 2.360362 2.330053 1.488213 3.538885 2.503292 9 H 3.342111 3.345925 2.248181 4.533062 2.931647 10 C 2.360409 1.488203 2.330126 2.503283 3.538953 11 H 3.342226 2.248207 3.346076 2.931648 4.533226 12 C 3.707839 2.829292 3.766102 3.370106 4.835768 13 H 4.103889 2.953637 4.455708 3.107562 5.596533 14 C 3.346265 3.484951 2.945219 4.337461 3.472371 15 H 2.758267 3.326352 2.416565 4.174418 2.693482 16 H 4.388969 4.571697 3.968012 5.339924 4.298713 17 C 3.346322 2.945357 3.484832 3.472691 4.337269 18 H 4.388884 3.968052 4.571538 4.298891 5.339656 19 H 2.758139 2.416296 3.326100 2.693412 4.174240 20 C 4.537229 3.782056 4.181518 4.524885 5.163965 21 C 4.537072 4.181762 3.781555 5.164442 4.524060 22 H 5.410035 5.089230 4.491785 6.110270 5.117824 23 H 5.410249 4.492358 5.088981 5.118813 6.109776 6 7 8 9 10 6 C 0.000000 7 H 1.102247 0.000000 8 C 2.170236 2.560032 0.000000 9 H 2.423326 2.503858 1.092577 0.000000 10 C 2.921251 3.666027 1.410132 2.234393 0.000000 11 H 3.629975 4.407257 2.234453 2.694029 1.092565 12 C 2.711049 3.801604 2.921201 3.629842 2.170560 13 H 3.801605 4.882702 3.666052 4.407095 2.560356 14 C 1.489774 2.206052 2.833804 3.515033 3.190166 15 H 2.154463 2.488954 2.889371 3.660378 3.402998 16 H 2.118080 2.592900 3.887452 4.438195 4.277971 17 C 2.519104 3.506914 3.189990 4.056447 2.833742 18 H 3.258437 4.214781 4.277896 5.078262 3.887452 19 H 3.294614 4.169487 3.402566 4.423661 2.888881 20 C 2.393917 3.396828 2.985288 3.278746 2.635151 21 C 1.394374 2.172243 2.634856 2.643467 2.985593 22 H 2.172942 2.516107 3.266627 2.896563 3.769825 23 H 3.394751 4.310773 3.769457 3.892142 3.266892 11 12 13 14 15 11 H 0.000000 12 C 2.423361 0.000000 13 H 2.503759 1.102251 0.000000 14 C 4.056516 2.519085 3.506944 0.000000 15 H 4.424006 3.294843 4.169823 1.124013 0.000000 16 H 5.078154 3.258082 4.214466 1.126166 1.800488 17 C 3.514767 1.489764 2.206069 1.522077 2.179878 18 H 4.438008 2.118109 2.592781 2.170225 2.902267 19 H 3.659695 2.154499 2.489146 2.179869 2.291898 20 C 2.643740 1.394369 2.172209 2.889221 3.838199 21 C 3.279163 2.393962 3.396848 2.494339 3.395629 22 H 3.892744 3.394811 4.310803 3.471505 4.313536 23 H 2.896855 2.172926 2.516035 3.983797 4.935404 16 17 18 19 20 16 H 0.000000 17 C 2.170193 0.000000 18 H 2.261091 1.126169 0.000000 19 H 2.902486 1.124011 1.800400 0.000000 20 C 3.465476 2.494410 2.975622 3.395615 0.000000 21 C 2.975200 2.889317 3.465978 3.838121 1.396756 22 H 3.809935 3.983896 4.493733 4.935321 2.171138 23 H 4.493191 3.471591 3.810404 4.313558 1.099485 21 22 23 21 C 0.000000 22 H 1.099487 0.000000 23 H 2.171111 2.509324 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 8 0 2.077283 0.000314 0.274116 2 6 0 1.425443 -1.139655 -0.238393 3 6 0 1.424924 1.139958 -0.238391 4 8 0 1.886708 -2.218493 0.097822 5 8 0 1.885619 2.219036 0.097837 6 6 0 -1.370686 1.355371 0.134268 7 1 0 -1.211743 2.441188 0.030887 8 6 0 0.291912 0.704921 -1.099671 9 1 0 -0.066318 1.346731 -1.908049 10 6 0 0.292193 -0.705211 -1.099645 11 1 0 -0.065991 -1.347299 -1.907807 12 6 0 -1.370874 -1.355678 0.134224 13 1 0 -1.212115 -2.441513 0.030725 14 6 0 -0.966106 0.760825 1.438973 15 1 0 0.044562 1.145826 1.745129 16 1 0 -1.693334 1.130179 2.215482 17 6 0 -0.965946 -0.761252 1.438866 18 1 0 -1.692748 -1.130912 2.215634 19 1 0 0.044895 -1.146072 1.744669 20 6 0 -2.306635 -0.698435 -0.663678 21 6 0 -2.306603 0.698321 -0.663618 22 1 0 -2.914902 1.254671 -1.391161 23 1 0 -2.914927 -1.254653 -1.391324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200940 0.8807828 0.6753676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5550704183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_TS_ProductSP_Attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198231815E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.41D-09 Max=8.90D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677313 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.263247 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205119 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205252 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080672 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892505 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897107 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151506 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892513 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.149010 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859926 Mulliken charges: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C -0.080740 7 H 0.138119 8 C -0.205119 9 H 0.170607 10 C -0.205252 11 H 0.170632 12 C -0.080672 13 H 0.138107 14 C -0.151505 15 H 0.107495 16 H 0.102893 17 C -0.151506 18 H 0.102893 19 H 0.107487 20 C -0.149010 21 C -0.148925 22 H 0.140076 23 H 0.140074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C 0.057379 8 C -0.034513 10 C -0.034620 12 C 0.057434 14 C 0.058883 17 C 0.058873 20 C -0.008936 21 C -0.008849 APT charges: 1 1 O -0.819612 2 C 1.155135 3 C 1.154923 4 O -0.718202 5 O -0.718141 6 C -0.119669 7 H 0.098391 8 C -0.135767 9 H 0.094395 10 C -0.136322 11 H 0.094462 12 C -0.119228 13 H 0.098350 14 C -0.063120 15 H 0.057107 16 H 0.058127 17 C -0.063191 18 H 0.058142 19 H 0.057105 20 C -0.157258 21 C -0.156938 22 H 0.140655 23 H 0.140639 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.819612 2 C 1.155135 3 C 1.154923 4 O -0.718202 5 O -0.718141 6 C -0.021279 8 C -0.041372 10 C -0.041860 12 C -0.020878 14 C 0.052114 17 C 0.052056 20 C -0.016619 21 C -0.016283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0008 Z= -1.7783 Tot= 5.5641 N-N= 4.705550704183D+02 E-N=-8.432616835993D+02 KE=-4.715037475839D+01 Exact polarizability: 112.812 -0.010 122.739 7.072 0.000 70.263 Approx polarizability: 87.614 -0.015 117.868 8.112 0.001 51.673 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 --- -812.2030 -1.4763 -1.1067 -0.0046 0.2158 1.2377 Low frequencies --- 2.5458 60.8464 123.8429 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3391975 16.5285721 8.9859474 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 -- -812.2030 60.8464 123.8429 Red. masses -- 7.0426 4.4898 7.1627 Frc consts -- 2.7372 0.0098 0.0647 IR Inten -- 96.9360 0.5526 0.0414 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 0.00 0.04 0.09 -0.11 0.07 0.00 3 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 0.11 0.07 0.00 4 8 0.01 0.00 0.00 -0.01 0.07 0.19 -0.33 0.01 0.11 5 8 0.01 0.00 0.00 0.01 0.07 -0.19 0.33 0.01 -0.11 6 6 0.32 -0.07 -0.16 0.09 -0.04 0.12 -0.15 -0.06 0.03 7 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 -0.30 -0.04 0.05 8 6 -0.25 0.13 0.23 -0.01 -0.03 -0.03 0.01 0.18 0.06 9 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 0.26 0.13 10 6 -0.25 -0.12 0.23 0.01 -0.03 0.03 -0.01 0.18 -0.06 11 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 0.26 -0.13 12 6 0.32 0.07 -0.16 -0.09 -0.04 -0.12 0.15 -0.06 -0.03 13 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 0.30 -0.04 -0.05 14 6 0.00 0.00 0.00 0.10 -0.18 0.05 -0.04 -0.04 0.00 15 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 -0.05 0.02 -0.06 16 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 -0.02 -0.09 0.05 17 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 0.05 -0.04 0.00 18 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 0.02 -0.09 -0.05 19 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 0.05 0.02 0.06 20 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 0.08 -0.15 -0.02 21 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 -0.08 -0.15 0.02 22 1 -0.18 0.05 0.18 0.07 0.20 0.13 -0.15 -0.21 0.04 23 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 0.15 -0.21 -0.04 4 5 6 A A A Frequencies -- 139.1792 167.4888 218.8909 Red. masses -- 8.3659 14.3931 4.4298 Frc consts -- 0.0955 0.2379 0.1251 IR Inten -- 4.1543 0.3647 0.2168 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 2 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 3 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 4 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 5 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 6 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 7 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 8 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 9 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 10 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 11 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 12 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 13 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 14 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 15 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 16 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 17 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 18 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 19 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 20 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 21 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 22 1 -0.04 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 23 1 -0.04 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.7468 257.7465 359.4295 Red. masses -- 3.8324 1.9115 3.0035 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3461 0.1323 2.8143 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 -0.01 2 6 0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 0.06 3 6 0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 0.06 4 8 0.06 0.02 0.07 0.03 -0.01 -0.03 -0.03 -0.02 -0.03 5 8 0.06 -0.02 0.07 -0.03 -0.01 0.03 -0.03 0.02 -0.03 6 6 -0.07 0.00 -0.10 -0.09 0.03 0.03 -0.10 0.03 0.04 7 1 -0.09 0.00 -0.13 -0.15 0.03 0.02 -0.23 0.06 0.12 8 6 0.04 0.00 0.02 0.01 -0.01 -0.01 -0.09 0.00 0.13 9 1 0.04 0.00 0.02 -0.04 -0.01 0.01 -0.08 -0.01 0.12 10 6 0.04 0.00 0.02 -0.01 -0.01 0.01 -0.09 0.00 0.13 11 1 0.04 0.00 0.02 0.04 -0.01 -0.01 -0.08 0.01 0.12 12 6 -0.07 0.00 -0.10 0.09 0.03 -0.03 -0.10 -0.03 0.04 13 1 -0.09 0.00 -0.13 0.15 0.03 -0.02 -0.23 -0.06 0.12 14 6 0.13 0.00 -0.16 0.13 0.04 -0.04 0.14 0.00 -0.05 15 1 0.15 0.01 -0.27 0.27 -0.11 -0.28 0.20 0.00 -0.24 16 1 0.23 -0.01 -0.05 0.41 0.20 0.14 0.33 -0.01 0.12 17 6 0.13 0.00 -0.16 -0.13 0.04 0.04 0.14 0.00 -0.05 18 1 0.23 0.01 -0.05 -0.41 0.20 -0.14 0.33 0.01 0.12 19 1 0.15 -0.01 -0.27 -0.27 -0.11 0.28 0.20 0.00 -0.24 20 6 -0.22 0.00 0.08 0.07 -0.02 -0.05 0.08 0.00 -0.12 21 6 -0.22 0.00 0.08 -0.07 -0.02 0.05 0.08 0.00 -0.12 22 1 -0.39 0.00 0.22 -0.16 -0.03 0.12 0.20 -0.01 -0.24 23 1 -0.39 0.00 0.22 0.16 -0.03 -0.12 0.20 0.01 -0.24 10 11 12 A A A Frequencies -- 390.6285 446.6090 500.8073 Red. masses -- 11.0263 7.0454 2.1241 Frc consts -- 0.9913 0.8280 0.3139 IR Inten -- 19.5816 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 2 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 3 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 4 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 5 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 6 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 7 1 -0.12 0.03 0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 9 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 10 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 11 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 12 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 13 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 14 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 15 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 16 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 17 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 18 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 19 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 20 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 21 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 22 1 0.15 0.00 -0.14 -0.14 0.04 0.18 0.42 -0.06 -0.40 23 1 0.15 0.00 -0.14 0.14 0.04 -0.18 -0.42 -0.06 0.40 13 14 15 A A A Frequencies -- 554.9391 581.9207 601.5019 Red. masses -- 6.2302 5.5742 5.5636 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4624 0.4718 1.3388 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 2 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 3 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 4 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 5 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 7 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 8 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 9 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 10 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 11 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 12 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 13 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 14 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 15 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 16 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 17 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 18 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 19 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 20 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 21 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 22 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 23 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 16 17 18 A A A Frequencies -- 674.2448 698.0979 734.5689 Red. masses -- 6.7839 12.1762 6.0678 Frc consts -- 1.8170 3.4962 1.9291 IR Inten -- 9.2645 0.8763 4.8257 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 2 6 -0.27 0.03 0.32 0.05 0.39 -0.05 -0.09 -0.06 0.30 3 6 -0.27 -0.03 0.33 0.05 -0.39 -0.05 0.09 -0.06 -0.30 4 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 5 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 6 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 7 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 8 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 9 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 10 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 11 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 12 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 13 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 14 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 17 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 18 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 19 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 20 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 21 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 22 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 23 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5473 802.3363 819.7511 Red. masses -- 5.8256 1.1455 1.2141 Frc consts -- 2.0432 0.4345 0.4807 IR Inten -- 7.5687 72.0992 0.3872 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.25 0.05 0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.25 0.05 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 4 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 7 1 0.19 -0.06 -0.10 -0.40 0.09 0.26 -0.03 -0.03 0.01 8 6 -0.02 -0.24 0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 9 1 -0.24 -0.22 0.34 0.14 0.00 -0.09 -0.22 0.04 0.16 10 6 0.02 -0.24 -0.23 0.02 -0.01 -0.03 -0.01 0.01 0.02 11 1 0.24 -0.22 -0.34 0.14 0.00 -0.09 -0.22 -0.04 0.16 12 6 0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 13 1 -0.19 -0.06 0.10 -0.40 -0.09 0.26 -0.03 0.03 0.01 14 6 -0.02 0.01 0.00 0.01 -0.01 0.02 0.08 0.00 -0.02 15 1 0.01 0.03 -0.10 -0.03 0.04 0.08 -0.15 0.27 0.31 16 1 0.05 0.02 0.06 -0.06 -0.03 -0.03 -0.32 -0.26 -0.24 17 6 0.02 0.01 0.00 0.01 0.01 0.02 0.08 0.00 -0.02 18 1 -0.05 0.02 -0.06 -0.06 0.03 -0.03 -0.32 0.26 -0.24 19 1 -0.01 0.03 0.10 -0.03 -0.04 0.08 -0.15 -0.27 0.31 20 6 0.04 0.03 0.02 0.04 0.01 -0.05 -0.01 -0.01 -0.01 21 6 -0.04 0.03 -0.02 0.04 -0.01 -0.05 -0.01 0.01 -0.01 22 1 0.01 0.01 -0.07 -0.33 0.06 0.32 0.05 0.02 -0.04 23 1 -0.01 0.01 0.07 -0.33 -0.06 0.32 0.05 -0.02 -0.04 22 23 24 A A A Frequencies -- 877.5848 891.9511 971.0817 Red. masses -- 1.5090 1.1532 1.4857 Frc consts -- 0.6847 0.5406 0.8254 IR Inten -- 1.2867 13.6195 1.0200 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 3 6 0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 4 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.03 0.08 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 7 1 -0.51 0.18 0.28 0.24 -0.06 -0.09 -0.18 -0.01 0.15 8 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 0.01 0.02 9 1 0.02 -0.07 -0.02 -0.38 0.09 0.28 0.41 -0.16 -0.32 10 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 0.01 -0.02 11 1 -0.02 -0.07 0.02 -0.38 -0.09 0.28 -0.41 -0.16 0.32 12 6 -0.03 0.08 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.01 13 1 0.51 0.18 -0.28 0.24 0.06 -0.09 0.18 -0.01 -0.15 14 6 0.03 -0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 0.07 15 1 -0.03 -0.03 0.11 0.04 -0.08 -0.07 0.02 0.02 -0.05 16 1 -0.14 -0.03 -0.19 0.06 0.09 0.02 0.11 0.00 0.18 17 6 -0.03 -0.02 0.06 -0.02 0.01 0.00 0.02 0.02 -0.07 18 1 0.14 -0.03 0.19 0.06 -0.09 0.02 -0.11 0.00 -0.18 19 1 0.03 -0.03 -0.11 0.04 0.08 -0.07 -0.02 0.02 0.05 20 6 -0.08 -0.04 -0.02 0.05 -0.01 -0.04 0.00 0.03 0.09 21 6 0.08 -0.04 0.02 0.05 0.01 -0.04 0.00 0.03 -0.09 22 1 -0.05 -0.01 0.15 -0.29 0.06 0.28 -0.25 0.03 0.13 23 1 0.05 -0.01 -0.15 -0.29 -0.06 0.28 0.25 0.03 -0.13 25 26 27 A A A Frequencies -- 976.7658 984.8509 996.8518 Red. masses -- 1.3221 1.4601 2.0539 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0549 2.7299 0.1069 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 4 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 9 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 10 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 11 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 12 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 13 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 14 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 15 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 16 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 17 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 18 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.14 -0.13 19 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 20 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 21 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 22 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 23 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.1321 1063.8521 1068.9922 Red. masses -- 1.6381 2.0732 2.1179 Frc consts -- 1.0827 1.3825 1.4260 IR Inten -- 0.0572 1.9110 19.0286 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 2 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 3 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 4 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 5 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 6 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 7 1 0.16 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 8 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 9 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 10 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 11 1 -0.22 0.03 0.04 -0.12 -0.18 0.15 -0.46 0.38 -0.23 12 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 13 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 14 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 15 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13 16 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 17 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 18 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 19 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13 20 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 21 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 22 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 23 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1095.9487 1099.5547 1101.8294 Red. masses -- 1.1744 5.1202 1.6994 Frc consts -- 0.8311 3.6473 1.2156 IR Inten -- 3.2014 2.8662 9.3703 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 -0.01 0.23 0.00 0.17 0.00 -0.03 0.00 2 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 3 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 4 8 0.01 -0.03 0.01 0.06 -0.13 0.04 0.00 0.01 0.00 5 8 0.01 0.03 0.01 0.06 0.13 0.04 0.00 0.01 0.00 6 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 7 1 0.13 -0.01 0.04 0.15 0.00 0.09 0.15 -0.11 0.02 8 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 -0.04 0.02 0.01 9 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 0.11 -0.09 -0.14 10 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 0.03 0.02 -0.01 11 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 -0.11 -0.09 0.14 12 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 13 1 0.13 0.01 0.04 0.15 0.00 0.09 -0.15 -0.11 -0.02 14 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 15 1 -0.02 0.03 -0.03 -0.01 0.00 0.00 -0.07 0.26 -0.12 16 1 0.01 -0.11 0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 17 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 18 1 0.01 0.11 0.05 0.00 0.10 0.04 0.12 0.17 0.27 19 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.07 0.26 0.12 20 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 22 1 -0.01 0.00 0.01 -0.02 0.03 0.02 0.15 0.36 0.20 23 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.15 0.36 -0.20 34 35 36 A A A Frequencies -- 1160.6212 1167.5037 1182.3590 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3468 3.2258 0.6744 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 7 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 8 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 10 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 11 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 12 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 13 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 14 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 15 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 16 1 0.09 -0.38 0.29 -0.02 0.51 -0.18 -0.05 0.10 -0.12 17 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 18 1 0.09 0.39 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 19 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.07 0.02 0.08 -0.01 20 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 21 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 22 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 23 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.7132 1203.0903 1208.2808 Red. masses -- 1.4767 1.5010 2.0290 Frc consts -- 1.2502 1.2800 1.7453 IR Inten -- 91.9079 0.8588 162.8460 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 3 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 4 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 5 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 6 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 7 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 8 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 9 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 10 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 11 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 12 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 13 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 14 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 15 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 16 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 17 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 18 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 19 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 20 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 21 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 22 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.25 0.09 23 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 40 41 42 A A A Frequencies -- 1242.7610 1303.9443 1335.8912 Red. masses -- 1.1072 2.6346 1.3207 Frc consts -- 1.0075 2.6393 1.3887 IR Inten -- 3.2012 0.0538 0.0014 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 7 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 8 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 9 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 10 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 11 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 12 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 13 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 14 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 15 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 16 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 17 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 18 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 19 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 20 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 21 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 22 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 23 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5409 1401.5124 1409.4255 Red. masses -- 8.1497 1.1166 3.5005 Frc consts -- 9.2979 1.2922 4.0970 IR Inten -- 220.4484 5.3793 1.5374 Atom AN X Y Z X Y Z X Y Z 1 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 7 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 8 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 10 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 12 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 13 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 14 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 15 1 -0.06 0.04 0.13 0.23 -0.24 -0.40 0.05 -0.27 0.27 16 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.08 -0.18 0.19 17 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 18 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.08 0.18 0.19 19 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 20 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 21 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 22 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 23 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 46 47 48 A A A Frequencies -- 1415.1700 1442.3818 1470.6876 Red. masses -- 1.1214 2.2878 6.0524 Frc consts -- 1.3232 2.8043 7.7129 IR Inten -- 3.2247 2.8780 95.6214 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 7 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 9 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 11 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 12 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 13 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 14 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 15 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 16 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 17 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 18 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 19 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 20 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 21 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 22 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 23 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 49 50 51 A A A Frequencies -- 1544.1351 1665.6939 1691.7781 Red. masses -- 4.5784 9.5867 8.3911 Frc consts -- 6.4318 15.6715 14.1500 IR Inten -- 1.9116 14.3558 17.1361 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 7 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 9 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 10 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 11 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 12 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 13 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 14 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 15 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 16 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 17 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 18 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 19 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 20 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 21 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 22 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 23 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 52 53 54 A A A Frequencies -- 2098.6513 2176.0320 2980.7431 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1410 35.9083 5.6899 IR Inten -- 632.3583 202.3596 0.0433 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 3 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 4 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 5 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 9 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 10 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 11 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 18 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 19 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4185 3071.9621 3073.1971 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.0929 11.7074 4.7054 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 15 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 0.49 0.17 0.13 16 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.30 0.14 0.30 17 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 18 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 0.31 0.14 -0.31 19 1 -0.38 0.16 -0.13 0.50 -0.18 0.13 -0.50 0.18 -0.13 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3165.2067 3166.3746 3186.6711 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6952 4.6818 32.5218 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 7 1 0.10 0.68 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 13 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 21 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 22 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 23 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 61 62 63 A A A Frequencies -- 3196.8715 3224.5453 3230.6392 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6849 IR Inten -- 59.2492 46.3302 82.8004 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 9 1 0.01 -0.02 0.02 0.24 -0.42 0.52 0.23 -0.41 0.52 10 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 11 1 0.01 0.02 0.02 -0.24 -0.41 -0.51 0.24 0.42 0.52 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 0.01 23 1 -0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.182112049.019522672.23524 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88078 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.2 (Joules/Mol) 116.27754 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.18 200.25 240.98 314.93 (Kelvin) 337.75 370.84 517.14 562.03 642.57 720.55 798.43 837.25 865.43 970.09 1004.41 1056.88 1110.08 1154.38 1179.44 1262.65 1283.32 1397.17 1405.35 1416.98 1434.25 1523.85 1530.64 1538.04 1576.82 1582.01 1585.28 1669.87 1679.78 1701.15 1724.68 1730.98 1738.44 1788.05 1876.08 1922.05 2002.11 2016.46 2027.85 2036.11 2075.26 2115.99 2221.66 2396.56 2434.09 3019.49 3130.82 4288.62 4321.24 4419.86 4421.64 4554.02 4555.70 4584.90 4599.58 4639.40 4648.16 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.398 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165324D-68 -68.781664 -158.375633 Total V=0 0.282008D+17 16.450262 37.878127 Vib (Bot) 0.173761D-82 -82.760047 -190.562050 Vib (Bot) 1 0.339350D+01 0.530648 1.221863 Vib (Bot) 2 0.164864D+01 0.217127 0.499953 Vib (Bot) 3 0.146129D+01 0.164735 0.379317 Vib (Bot) 4 0.120420D+01 0.080699 0.185815 Vib (Bot) 5 0.904083D+00 -0.043792 -0.100834 Vib (Bot) 6 0.837267D+00 -0.077136 -0.177612 Vib (Bot) 7 0.754409D+00 -0.122393 -0.281821 Vib (Bot) 8 0.510142D+00 -0.292309 -0.673065 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777858 Vib (Bot) 10 0.385031D+00 -0.414504 -0.954431 Vib (Bot) 11 0.327941D+00 -0.484204 -1.114921 Vib (Bot) 12 0.281450D+00 -0.550599 -1.267801 Vib (Bot) 13 0.261357D+00 -0.582766 -1.341869 Vib (Bot) 14 0.247861D+00 -0.605791 -1.394886 Vib (V=0) 0.296400D+03 2.471878 5.691710 Vib (V=0) 1 0.393014D+01 0.594408 1.368675 Vib (V=0) 2 0.222280D+01 0.346900 0.798766 Vib (V=0) 3 0.204446D+01 0.310579 0.715134 Vib (V=0) 4 0.180388D+01 0.256207 0.589939 Vib (V=0) 5 0.153313D+01 0.185580 0.427314 Vib (V=0) 6 0.147520D+01 0.168851 0.388794 Vib (V=0) 7 0.140506D+01 0.147695 0.340080 Vib (V=0) 8 0.121431D+01 0.084331 0.194180 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113107D+01 0.053489 0.123164 Vib (V=0) 11 0.109795D+01 0.040583 0.093446 Vib (V=0) 12 0.107377D+01 0.030912 0.071177 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024512 0.056441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101875D+07 6.008068 13.834087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002807 -0.000006574 -0.000015043 2 6 -0.000020259 -0.000004816 0.000009481 3 6 -0.000013276 -0.000007855 0.000000484 4 8 -0.000000903 -0.000005138 0.000002903 5 8 -0.000000792 0.000005964 0.000002646 6 6 0.000005616 -0.000007011 0.000012413 7 1 -0.000004760 0.000002153 0.000000263 8 6 0.000025234 -0.000014867 -0.000012344 9 1 -0.000003344 -0.000000333 -0.000006019 10 6 0.000017021 0.000038012 0.000016413 11 1 0.000001672 0.000002955 -0.000009145 12 6 0.000018457 0.000011026 -0.000002022 13 1 -0.000000808 0.000003524 0.000001569 14 6 -0.000004698 0.000001776 -0.000006172 15 1 0.000001423 -0.000000500 0.000000181 16 1 0.000003627 0.000006122 0.000002024 17 6 -0.000014527 -0.000005736 -0.000000820 18 1 -0.000003017 -0.000000305 -0.000002062 19 1 0.000005655 -0.000003142 -0.000005816 20 6 -0.000003621 -0.000015962 0.000013503 21 6 -0.000002642 0.000004120 -0.000000710 22 1 0.000000074 -0.000000834 -0.000001666 23 1 -0.000003325 -0.000002580 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038012 RMS 0.000009301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023069 RMS 0.000004815 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 --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04989 0.06276 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11085 0.11591 0.12002 Eigenvalues --- 0.13308 0.14382 0.16820 0.17316 0.25812 Eigenvalues --- 0.30816 0.31428 0.31613 0.32105 0.33622 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37294 0.38079 0.38878 0.39481 0.40226 Eigenvalues --- 0.40624 0.43478 0.50258 0.53257 0.60943 Eigenvalues --- 0.67504 1.17546 1.18486 Eigenvectors required to have negative eigenvalues: R8 R14 R12 D42 D47 1 -0.56842 -0.56825 0.14908 0.13629 -0.13626 R10 R17 R23 D39 D72 1 0.13099 0.13098 -0.12990 -0.11398 0.11394 Angle between quadratic step and forces= 67.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R2 2.66379 0.00000 0.00000 0.00003 0.00003 2.66382 R3 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R4 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R5 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R6 2.81231 -0.00001 0.00000 -0.00004 -0.00004 2.81227 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 4.10115 0.00001 0.00000 0.00030 0.00030 4.10145 R9 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R10 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R11 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R12 2.66476 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R13 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R14 4.10176 0.00000 0.00000 -0.00031 -0.00031 4.10145 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81525 -0.00001 0.00000 0.00000 0.00000 2.81524 R17 2.63498 -0.00001 0.00000 0.00001 0.00001 2.63499 R18 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R19 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R21 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R22 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R23 2.63949 0.00000 0.00000 0.00001 0.00001 2.63950 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 A2 2.02629 0.00001 0.00000 0.00003 0.00003 2.02631 A3 1.90335 -0.00001 0.00000 -0.00005 -0.00005 1.90330 A4 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A5 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A6 1.90330 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A7 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A8 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A9 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A10 2.10286 0.00000 0.00000 -0.00004 -0.00004 2.10281 A11 1.74191 0.00000 0.00000 -0.00008 -0.00008 1.74184 A12 1.61844 0.00001 0.00000 0.00008 0.00008 1.61852 A13 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A14 1.73815 -0.00001 0.00000 0.00000 0.00000 1.73816 A15 2.10145 0.00000 0.00000 0.00010 0.00010 2.10155 A16 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A17 1.56423 0.00001 0.00000 0.00000 0.00000 1.56423 A18 1.87534 0.00000 0.00000 -0.00018 -0.00018 1.87516 A19 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A20 1.86720 0.00001 0.00000 0.00006 0.00006 1.86726 A21 2.10152 0.00000 0.00000 0.00003 0.00003 2.10155 A22 1.73857 -0.00002 0.00000 -0.00041 -0.00041 1.73816 A23 2.19890 -0.00001 0.00000 -0.00012 -0.00012 2.19878 A24 1.87500 0.00001 0.00000 0.00016 0.00016 1.87516 A25 1.56398 0.00000 0.00000 0.00025 0.00025 1.56423 A26 1.70266 0.00000 0.00000 -0.00002 -0.00002 1.70263 A27 1.74162 0.00000 0.00000 0.00022 0.00022 1.74184 A28 1.61846 0.00001 0.00000 0.00006 0.00006 1.61852 A29 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A30 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A31 2.08916 0.00000 0.00000 -0.00009 -0.00009 2.08907 A32 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A33 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A34 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A35 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A36 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A37 1.90508 0.00000 0.00000 0.00006 0.00006 1.90514 A38 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A39 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A40 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A41 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A42 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A43 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A44 2.06158 0.00000 0.00000 -0.00006 -0.00006 2.06152 A45 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A46 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A47 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A48 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A49 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 D1 3.12286 0.00000 0.00000 0.00030 0.00030 3.12316 D2 -0.01639 0.00000 0.00000 0.00026 0.00026 -0.01613 D3 -3.12291 0.00000 0.00000 -0.00024 -0.00024 -3.12316 D4 0.01636 0.00000 0.00000 -0.00023 -0.00023 0.01613 D5 0.01012 0.00000 0.00000 -0.00020 -0.00020 0.00992 D6 2.68187 0.00000 0.00000 -0.00028 -0.00028 2.68159 D7 -1.93902 -0.00001 0.00000 -0.00023 -0.00023 -1.93924 D8 -3.12851 0.00000 0.00000 -0.00024 -0.00024 -3.12875 D9 -0.45676 0.00000 0.00000 -0.00033 -0.00033 -0.45709 D10 1.20554 0.00000 0.00000 -0.00027 -0.00027 1.20527 D11 1.93933 -0.00001 0.00000 -0.00009 -0.00009 1.93924 D12 -2.68152 0.00000 0.00000 -0.00006 -0.00006 -2.68159 D13 -0.01003 0.00000 0.00000 0.00011 0.00011 -0.00992 D14 -1.20520 0.00000 0.00000 -0.00007 -0.00007 -1.20527 D15 0.45713 0.00000 0.00000 -0.00005 -0.00005 0.45709 D16 3.12862 0.00000 0.00000 0.00013 0.00013 3.12875 D17 1.18771 0.00000 0.00000 0.00032 0.00032 1.18803 D18 -0.92080 0.00000 0.00000 0.00022 0.00022 -0.92058 D19 3.13074 0.00000 0.00000 0.00025 0.00025 3.13099 D20 -0.87166 0.00000 0.00000 0.00032 0.00032 -0.87134 D21 -2.98017 0.00000 0.00000 0.00022 0.00022 -2.97995 D22 1.07137 0.00000 0.00000 0.00025 0.00025 1.07162 D23 -2.97940 0.00001 0.00000 0.00029 0.00029 -2.97911 D24 1.19528 0.00000 0.00000 0.00019 0.00019 1.19547 D25 -1.03638 0.00000 0.00000 0.00022 0.00022 -1.03615 D26 -0.79302 0.00000 0.00000 -0.00022 -0.00022 -0.79324 D27 1.22018 0.00000 0.00000 -0.00028 -0.00028 1.21990 D28 -2.95649 0.00000 0.00000 -0.00020 -0.00020 -2.95669 D29 1.01189 0.00000 0.00000 -0.00024 -0.00024 1.01165 D30 3.02509 0.00000 0.00000 -0.00030 -0.00030 3.02479 D31 -1.15157 0.00000 0.00000 -0.00023 -0.00023 -1.15180 D32 2.73749 0.00000 0.00000 -0.00019 -0.00019 2.73730 D33 -1.53249 0.00000 0.00000 -0.00025 -0.00025 -1.53274 D34 0.57402 0.00000 0.00000 -0.00018 -0.00018 0.57385 D35 2.94900 0.00000 0.00000 0.00004 0.00004 2.94904 D36 -0.02345 0.00000 0.00000 0.00003 0.00003 -0.02342 D37 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D38 -1.77602 0.00000 0.00000 -0.00002 -0.00002 -1.77605 D39 -0.59971 0.00000 0.00000 0.00003 0.00003 -0.59968 D40 2.71103 0.00000 0.00000 0.00001 0.00001 2.71104 D41 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D42 -2.63806 0.00000 0.00000 0.00009 0.00009 -2.63797 D43 1.85338 -0.00001 0.00000 -0.00032 -0.00032 1.85306 D44 -1.85318 0.00001 0.00000 0.00013 0.00013 -1.85306 D45 1.79199 0.00001 0.00000 0.00016 0.00016 1.79216 D46 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D47 2.63770 0.00001 0.00000 0.00027 0.00027 2.63797 D48 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D49 -1.79205 0.00000 0.00000 -0.00010 -0.00010 -1.79216 D50 -1.18822 0.00000 0.00000 0.00019 0.00019 -1.18804 D51 0.87112 0.00000 0.00000 0.00022 0.00022 0.87134 D52 2.97893 0.00001 0.00000 0.00017 0.00017 2.97911 D53 -3.13123 0.00000 0.00000 0.00024 0.00024 -3.13099 D54 -1.07189 0.00000 0.00000 0.00027 0.00027 -1.07162 D55 1.03593 0.00000 0.00000 0.00022 0.00022 1.03615 D56 0.92034 0.00000 0.00000 0.00023 0.00023 0.92058 D57 2.97969 0.00000 0.00000 0.00026 0.00026 2.97995 D58 -1.19568 0.00000 0.00000 0.00021 0.00021 -1.19547 D59 1.15208 0.00000 0.00000 -0.00028 -0.00028 1.15180 D60 -3.02451 0.00000 0.00000 -0.00028 -0.00028 -3.02479 D61 -1.01141 0.00000 0.00000 -0.00024 -0.00024 -1.01165 D62 2.95688 0.00000 0.00000 -0.00019 -0.00019 2.95669 D63 -1.21971 0.00000 0.00000 -0.00019 -0.00019 -1.21991 D64 0.79339 0.00000 0.00000 -0.00015 -0.00015 0.79324 D65 -0.57339 -0.00001 0.00000 -0.00046 -0.00046 -0.57385 D66 1.53320 0.00000 0.00000 -0.00046 -0.00046 1.53274 D67 -2.73688 0.00000 0.00000 -0.00042 -0.00042 -2.73730 D68 -1.19646 0.00001 0.00000 0.00004 0.00004 -1.19642 D69 1.77603 0.00000 0.00000 0.00001 0.00001 1.77605 D70 -2.94908 0.00000 0.00000 0.00003 0.00003 -2.94904 D71 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D72 0.59936 0.00001 0.00000 0.00032 0.00032 0.59968 D73 -2.71133 0.00000 0.00000 0.00029 0.00029 -2.71104 D74 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D75 -2.08877 0.00000 0.00000 0.00039 0.00039 -2.08838 D76 2.16524 0.00000 0.00000 0.00030 0.00030 2.16554 D77 -2.16590 0.00000 0.00000 0.00036 0.00036 -2.16554 D78 2.02888 0.00000 0.00000 0.00038 0.00038 2.02927 D79 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D80 2.08797 0.00000 0.00000 0.00042 0.00042 2.08838 D81 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D82 -2.02962 0.00000 0.00000 0.00035 0.00035 -2.02927 D83 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D84 2.97321 0.00000 0.00000 -0.00010 -0.00010 2.97312 D85 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D86 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.821389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,10) 1.4882 -DE/DX = 0.0 ! ! R5 R(3,5) 1.2205 -DE/DX = 0.0 ! ! R6 R(3,8) 1.4882 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1022 -DE/DX = 0.0 ! ! R8 R(6,8) 2.1702 -DE/DX = 0.0 ! ! R9 R(6,14) 1.4898 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3944 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4101 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0926 -DE/DX = 0.0 ! ! R14 R(10,12) 2.1706 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1023 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4898 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(17,19) 1.124 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3968 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9159 -DE/DX = 0.0 ! ! A2 A(1,2,4) 116.0976 -DE/DX = 0.0 ! ! A3 A(1,2,10) 109.0536 -DE/DX = 0.0 ! ! A4 A(4,2,10) 134.8485 -DE/DX = 0.0 ! ! A5 A(1,3,5) 116.1 -DE/DX = 0.0 ! ! A6 A(1,3,8) 109.0513 -DE/DX = 0.0 ! ! A7 A(5,3,8) 134.8486 -DE/DX = 0.0 ! ! A8 A(7,6,8) 97.5534 -DE/DX = 0.0 ! ! A9 A(7,6,14) 115.8563 -DE/DX = 0.0 ! ! A10 A(7,6,21) 120.4848 -DE/DX = 0.0 ! ! A11 A(8,6,14) 99.8042 -DE/DX = 0.0 ! ! A12 A(8,6,21) 92.73 -DE/DX = 0.0 ! ! A13 A(14,6,21) 119.6935 -DE/DX = 0.0 ! ! A14 A(3,8,6) 99.5889 -DE/DX = 0.0 ! ! A15 A(3,8,9) 120.4042 -DE/DX = 0.0 ! ! A16 A(3,8,10) 106.9873 -DE/DX = 0.0 ! ! A17 A(6,8,9) 89.6238 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.449 -DE/DX = 0.0 ! ! A19 A(9,8,10) 125.9803 -DE/DX = 0.0 ! ! A20 A(2,10,8) 106.983 -DE/DX = 0.0 ! ! A21 A(2,10,11) 120.4083 -DE/DX = 0.0 ! ! A22 A(2,10,12) 99.6127 -DE/DX = 0.0 ! ! A23 A(8,10,11) 125.9875 -DE/DX = 0.0 ! ! A24 A(8,10,12) 107.4296 -DE/DX = 0.0 ! ! A25 A(11,10,12) 89.6092 -DE/DX = 0.0 ! ! A26 A(10,12,13) 97.5552 -DE/DX = 0.0 ! ! A27 A(10,12,17) 99.7872 -DE/DX = 0.0 ! ! A28 A(10,12,20) 92.7311 -DE/DX = 0.0 ! ! A29 A(13,12,17) 115.8582 -DE/DX = 0.0 ! ! A30 A(13,12,20) 120.4817 -DE/DX = 0.0 ! ! A31 A(17,12,20) 119.7001 -DE/DX = 0.0 ! ! A32 A(6,14,15) 110.2448 -DE/DX = 0.0 ! ! A33 A(6,14,16) 107.3136 -DE/DX = 0.0 ! ! A34 A(6,14,17) 113.5189 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2894 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0261 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.153 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5181 -DE/DX = 0.0 ! ! A39 A(12,17,18) 107.3162 -DE/DX = 0.0 ! ! A40 A(12,17,19) 110.2484 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.1552 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.0255 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.2819 -DE/DX = 0.0 ! ! A44 A(12,20,21) 118.1197 -DE/DX = 0.0 ! ! A45 A(12,20,23) 120.7665 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3932 -DE/DX = 0.0 ! ! A47 A(6,21,20) 118.1158 -DE/DX = 0.0 ! ! A48 A(6,21,22) 120.7675 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3956 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.9266 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -0.9393 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) -178.9296 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.9374 -DE/DX = 0.0 ! ! D5 D(1,2,10,8) 0.5798 -DE/DX = 0.0 ! ! D6 D(1,2,10,11) 153.6597 -DE/DX = 0.0 ! ! D7 D(1,2,10,12) -111.0974 -DE/DX = 0.0 ! ! D8 D(4,2,10,8) -179.2504 -DE/DX = 0.0 ! ! D9 D(4,2,10,11) -26.1705 -DE/DX = 0.0 ! ! D10 D(4,2,10,12) 69.0724 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) 111.1154 -DE/DX = 0.0 ! ! D12 D(1,3,8,9) -153.6398 -DE/DX = 0.0 ! ! D13 D(1,3,8,10) -0.5748 -DE/DX = 0.0 ! ! D14 D(5,3,8,6) -69.053 -DE/DX = 0.0 ! ! D15 D(5,3,8,9) 26.1918 -DE/DX = 0.0 ! ! D16 D(5,3,8,10) 179.2568 -DE/DX = 0.0 ! ! D17 D(7,6,8,3) 68.0508 -DE/DX = 0.0 ! ! D18 D(7,6,8,9) -52.7577 -DE/DX = 0.0 ! ! D19 D(7,6,8,10) 179.3779 -DE/DX = 0.0 ! ! D20 D(14,6,8,3) -49.9424 -DE/DX = 0.0 ! ! D21 D(14,6,8,9) -170.7509 -DE/DX = 0.0 ! ! D22 D(14,6,8,10) 61.3847 -DE/DX = 0.0 ! ! D23 D(21,6,8,3) -170.7071 -DE/DX = 0.0 ! ! D24 D(21,6,8,9) 68.4844 -DE/DX = 0.0 ! ! D25 D(21,6,8,10) -59.38 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -45.4369 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 69.9112 -DE/DX = 0.0 ! ! D28 D(7,6,14,17) -169.3942 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 57.9771 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 173.3251 -DE/DX = 0.0 ! ! D31 D(8,6,14,17) -65.9803 -DE/DX = 0.0 ! ! D32 D(21,6,14,15) 156.8465 -DE/DX = 0.0 ! ! D33 D(21,6,14,16) -87.8055 -DE/DX = 0.0 ! ! D34 D(21,6,14,17) 32.8891 -DE/DX = 0.0 ! ! D35 D(7,6,21,20) 168.9655 -DE/DX = 0.0 ! ! D36 D(7,6,21,22) -1.3434 -DE/DX = 0.0 ! ! D37 D(8,6,21,20) 68.5502 -DE/DX = 0.0 ! ! D38 D(8,6,21,22) -101.7586 -DE/DX = 0.0 ! ! D39 D(14,6,21,20) -34.3607 -DE/DX = 0.0 ! ! D40 D(14,6,21,22) 155.3305 -DE/DX = 0.0 ! ! D41 D(3,8,10,2) -0.003 -DE/DX = 0.0 ! ! D42 D(3,8,10,11) -151.1497 -DE/DX = 0.0 ! ! D43 D(3,8,10,12) 106.1907 -DE/DX = 0.0 ! ! D44 D(6,8,10,2) -106.1796 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) 102.6736 -DE/DX = 0.0 ! ! D46 D(6,8,10,12) 0.0141 -DE/DX = 0.0 ! ! D47 D(9,8,10,2) 151.1292 -DE/DX = 0.0 ! ! D48 D(9,8,10,11) -0.0175 -DE/DX = 0.0 ! ! D49 D(9,8,10,12) -102.6771 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -68.0803 -DE/DX = 0.0 ! ! D51 D(2,10,12,17) 49.9114 -DE/DX = 0.0 ! ! D52 D(2,10,12,20) 170.6804 -DE/DX = 0.0 ! ! D53 D(8,10,12,13) -179.4064 -DE/DX = 0.0 ! ! D54 D(8,10,12,17) -61.4147 -DE/DX = 0.0 ! ! D55 D(8,10,12,20) 59.3543 -DE/DX = 0.0 ! ! D56 D(11,10,12,13) 52.7318 -DE/DX = 0.0 ! ! D57 D(11,10,12,17) 170.7234 -DE/DX = 0.0 ! ! D58 D(11,10,12,20) -68.5076 -DE/DX = 0.0 ! ! D59 D(10,12,17,14) 66.0093 -DE/DX = 0.0 ! ! D60 D(10,12,17,18) -173.2919 -DE/DX = 0.0 ! ! D61 D(10,12,17,19) -57.9495 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 169.4167 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -69.8845 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 45.458 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) -32.8529 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 87.8459 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -156.8116 -DE/DX = 0.0 ! ! D68 D(10,12,20,21) -68.5522 -DE/DX = 0.0 ! ! D69 D(10,12,20,23) 101.7593 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) -168.9697 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) 1.3418 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) 34.3408 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) -155.3478 -DE/DX = 0.0 ! ! D74 D(6,14,17,12) -0.0207 -DE/DX = 0.0 ! ! D75 D(6,14,17,18) -119.6775 -DE/DX = 0.0 ! ! D76 D(6,14,17,19) 124.0591 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -124.0969 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 116.2464 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -0.017 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 119.6316 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -0.0251 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -116.2886 -DE/DX = 0.0 ! ! D83 D(12,20,21,6) 0.0064 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) 170.3527 -DE/DX = 0.0 ! ! D85 D(23,20,21,6) -170.3426 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:38:09 2015.