Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\End o_TS_ProductSP_Attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 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=2,140=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=1,135=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; -------------------------- Endo_TS_ProductSP_Attempt2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.38802 0.059 -0.02306 C 1.63692 -1.08343 -0.31395 C 1.63675 1.20146 -0.31392 O 2.18493 2.26806 -0.091 O 2.18502 -2.1501 -0.09124 C 0.28605 0.83329 -0.8825 H 0.20961 1.24093 -1.92429 C 0.28603 -0.71532 -0.88245 H 0.21001 -1.12291 -1.92428 C -1.257 1.23072 0.22113 H -1.24774 2.34813 0.25981 C -1.25697 -1.34869 0.22118 H -1.24774 -2.46613 0.25978 C -2.53706 0.70419 -0.44683 H -3.42494 1.0924 0.11329 H -2.59941 1.09442 -1.49402 C -2.53731 -0.82222 -0.44639 H -3.42492 -1.20983 0.1147 H -2.60049 -1.21297 -1.49328 C -1.17692 0.61298 1.58857 H -1.13046 1.2564 2.47173 C -1.17688 -0.73095 1.58867 H -1.13022 -1.37436 2.4718 Add virtual bond connecting atoms C10 and C6 Dist= 3.66D+00. Add virtual bond connecting atoms C12 and C8 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3979 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.2198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.5112 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.2198 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.511 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1213 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5486 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.9383 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1213 calculate D2E/DX2 analytically ! ! R11 R(8,12) 2.0 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1181 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5369 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.5026 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.5369 calculate D2E/DX2 analytically ! ! R17 R(12,22) 1.5027 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1193 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5264 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1192 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3439 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.625 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 115.8026 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 111.0726 calculate D2E/DX2 analytically ! ! A4 A(5,2,8) 133.1102 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 115.7907 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 111.0729 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 133.1217 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 108.7815 calculate D2E/DX2 analytically ! ! A9 A(3,6,8) 104.1025 calculate D2E/DX2 analytically ! ! A10 A(3,6,10) 116.5775 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 111.3195 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 113.5903 calculate D2E/DX2 analytically ! ! A13 A(8,6,10) 101.83 calculate D2E/DX2 analytically ! ! A14 A(2,8,6) 104.0983 calculate D2E/DX2 analytically ! ! A15 A(2,8,9) 108.7597 calculate D2E/DX2 analytically ! ! A16 A(2,8,12) 113.8874 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 111.3133 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 108.4645 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 110.1994 calculate D2E/DX2 analytically ! ! A20 A(6,10,11) 102.5921 calculate D2E/DX2 analytically ! ! A21 A(6,10,14) 110.2031 calculate D2E/DX2 analytically ! ! A22 A(6,10,20) 113.0439 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 111.3656 calculate D2E/DX2 analytically ! ! A24 A(11,10,20) 112.2668 calculate D2E/DX2 analytically ! ! A25 A(14,10,20) 107.4019 calculate D2E/DX2 analytically ! ! A26 A(8,12,13) 109.2183 calculate D2E/DX2 analytically ! ! A27 A(8,12,17) 107.1301 calculate D2E/DX2 analytically ! ! A28 A(8,12,22) 109.3209 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 111.3593 calculate D2E/DX2 analytically ! ! A30 A(13,12,22) 112.2702 calculate D2E/DX2 analytically ! ! A31 A(17,12,22) 107.389 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 108.9278 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(10,14,17) 110.0359 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.6433 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.2778 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.4209 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 110.0319 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 108.92 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 109.494 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.2773 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.418 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.651 calculate D2E/DX2 analytically ! ! A44 A(10,20,21) 119.6884 calculate D2E/DX2 analytically ! ! A45 A(10,20,22) 114.2784 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 126.0324 calculate D2E/DX2 analytically ! ! A47 A(12,22,20) 114.2693 calculate D2E/DX2 analytically ! ! A48 A(12,22,23) 119.688 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 126.0419 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.4883 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 1.7216 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) 179.4835 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,6) -1.7263 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) -1.0184 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 117.7378 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,12) -118.9472 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,6) -179.5262 calculate D2E/DX2 analytically ! ! D9 D(5,2,8,9) -60.77 calculate D2E/DX2 analytically ! ! D10 D(5,2,8,12) 62.545 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -117.7458 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) 1.03 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,10) 112.2554 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) 60.7617 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) 179.5376 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,10) -69.2371 calculate D2E/DX2 analytically ! ! D17 D(3,6,8,2) -0.0067 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,9) -117.002 calculate D2E/DX2 analytically ! ! D19 D(3,6,8,12) 121.5967 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,2) 117.0195 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 0.0242 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,12) -121.377 calculate D2E/DX2 analytically ! ! D23 D(10,6,8,2) -121.6039 calculate D2E/DX2 analytically ! ! D24 D(10,6,8,9) 121.4008 calculate D2E/DX2 analytically ! ! D25 D(10,6,8,12) -0.0004 calculate D2E/DX2 analytically ! ! D26 D(3,6,10,11) 65.5354 calculate D2E/DX2 analytically ! ! D27 D(3,6,10,14) -175.7811 calculate D2E/DX2 analytically ! ! D28 D(3,6,10,20) -55.5924 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,11) -62.1476 calculate D2E/DX2 analytically ! ! D30 D(7,6,10,14) 56.536 calculate D2E/DX2 analytically ! ! D31 D(7,6,10,20) 176.7246 calculate D2E/DX2 analytically ! ! D32 D(8,6,10,11) 178.064 calculate D2E/DX2 analytically ! ! D33 D(8,6,10,14) -63.2525 calculate D2E/DX2 analytically ! ! D34 D(8,6,10,20) 56.9361 calculate D2E/DX2 analytically ! ! D35 D(2,8,12,13) -62.617 calculate D2E/DX2 analytically ! ! D36 D(2,8,12,17) 176.6487 calculate D2E/DX2 analytically ! ! D37 D(2,8,12,22) 60.5795 calculate D2E/DX2 analytically ! ! D38 D(6,8,12,13) -178.0049 calculate D2E/DX2 analytically ! ! D39 D(6,8,12,17) 61.2608 calculate D2E/DX2 analytically ! ! D40 D(6,8,12,22) -54.8084 calculate D2E/DX2 analytically ! ! D41 D(9,8,12,13) 59.9114 calculate D2E/DX2 analytically ! ! D42 D(9,8,12,17) -60.8229 calculate D2E/DX2 analytically ! ! D43 D(9,8,12,22) -176.892 calculate D2E/DX2 analytically ! ! D44 D(6,10,14,15) -170.4947 calculate D2E/DX2 analytically ! ! D45 D(6,10,14,16) -53.0285 calculate D2E/DX2 analytically ! ! D46 D(6,10,14,17) 68.5051 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,15) -57.3283 calculate D2E/DX2 analytically ! ! D48 D(11,10,14,16) 60.1379 calculate D2E/DX2 analytically ! ! D49 D(11,10,14,17) -178.3285 calculate D2E/DX2 analytically ! ! D50 D(20,10,14,15) 65.9707 calculate D2E/DX2 analytically ! ! D51 D(20,10,14,16) -176.563 calculate D2E/DX2 analytically ! ! D52 D(20,10,14,17) -55.0294 calculate D2E/DX2 analytically ! ! D53 D(6,10,20,21) 116.1828 calculate D2E/DX2 analytically ! ! D54 D(6,10,20,22) -64.1328 calculate D2E/DX2 analytically ! ! D55 D(11,10,20,21) 0.704 calculate D2E/DX2 analytically ! ! D56 D(11,10,20,22) -179.6116 calculate D2E/DX2 analytically ! ! D57 D(14,10,20,21) -122.04 calculate D2E/DX2 analytically ! ! D58 D(14,10,20,22) 57.6445 calculate D2E/DX2 analytically ! ! D59 D(8,12,17,14) -62.2624 calculate D2E/DX2 analytically ! ! D60 D(8,12,17,18) 176.7453 calculate D2E/DX2 analytically ! ! D61 D(8,12,17,19) 59.27 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) 178.3715 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) 57.3793 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) -60.0961 calculate D2E/DX2 analytically ! ! D65 D(22,12,17,14) 55.0809 calculate D2E/DX2 analytically ! ! D66 D(22,12,17,18) -65.9113 calculate D2E/DX2 analytically ! ! D67 D(22,12,17,19) 176.6133 calculate D2E/DX2 analytically ! ! D68 D(8,12,22,20) 58.2495 calculate D2E/DX2 analytically ! ! D69 D(8,12,22,23) -122.0572 calculate D2E/DX2 analytically ! ! D70 D(13,12,22,20) 179.616 calculate D2E/DX2 analytically ! ! D71 D(13,12,22,23) -0.6907 calculate D2E/DX2 analytically ! ! D72 D(17,12,22,20) -57.6546 calculate D2E/DX2 analytically ! ! D73 D(17,12,22,23) 122.0387 calculate D2E/DX2 analytically ! ! D74 D(10,14,17,12) -0.0332 calculate D2E/DX2 analytically ! ! D75 D(10,14,17,18) 120.1412 calculate D2E/DX2 analytically ! ! D76 D(10,14,17,19) -121.0128 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -120.2202 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) -0.0458 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) 118.8002 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 120.9413 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -118.8842 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -0.0383 calculate D2E/DX2 analytically ! ! D83 D(10,20,22,12) -0.0015 calculate D2E/DX2 analytically ! ! D84 D(10,20,22,23) -179.6719 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,12) 179.6596 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.0109 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 2.388019 0.059001 -0.023063 2 6 0 1.636922 -1.083426 -0.313948 3 6 0 1.636753 1.201457 -0.313921 4 8 0 2.184928 2.268061 -0.090997 5 8 0 2.185024 -2.150103 -0.091240 6 6 0 0.286054 0.833289 -0.882502 7 1 0 0.209614 1.240929 -1.924285 8 6 0 0.286027 -0.715321 -0.882453 9 1 0 0.210011 -1.122907 -1.924276 10 6 0 -1.257000 1.230715 0.221131 11 1 0 -1.247735 2.348132 0.259808 12 6 0 -1.256971 -1.348695 0.221175 13 1 0 -1.247736 -2.466127 0.259782 14 6 0 -2.537063 0.704186 -0.446834 15 1 0 -3.424936 1.092403 0.113288 16 1 0 -2.599409 1.094422 -1.494024 17 6 0 -2.537314 -0.822221 -0.446389 18 1 0 -3.424917 -1.209832 0.114700 19 1 0 -2.600486 -1.212975 -1.493278 20 6 0 -1.176915 0.612984 1.588567 21 1 0 -1.130458 1.256397 2.471734 22 6 0 -1.176877 -0.730946 1.588668 23 1 0 -1.130222 -1.374357 2.471799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397820 0.000000 3 C 1.397929 2.284883 0.000000 4 O 2.219416 3.403305 1.219768 0.000000 5 O 2.219458 1.219760 3.403402 4.418164 0.000000 6 C 2.399253 2.412860 1.511033 2.508141 3.623922 7 H 3.123627 3.167494 2.152105 2.884061 4.331443 8 C 2.399270 1.511164 2.412826 3.623920 2.508148 9 H 3.123337 2.151927 3.167255 4.331267 2.883718 10 C 3.836497 3.743841 2.942948 3.608376 4.834774 11 H 4.305676 4.519518 3.156628 3.451471 5.669321 12 C 3.914998 2.954884 3.894000 5.002503 3.547843 13 H 4.435649 3.249966 4.701125 5.858221 3.465102 14 C 4.985206 4.542617 4.205435 4.986935 5.529152 15 H 5.905672 5.526226 5.080856 5.735371 6.482849 16 H 5.301911 4.907352 4.398769 5.122089 5.948575 17 C 5.021420 4.184497 4.640652 5.654707 4.918321 18 H 5.951398 5.081529 5.623036 6.603666 5.691921 19 H 5.353936 4.400367 5.017425 6.081462 5.073956 20 C 3.951330 3.796716 3.447099 4.106361 4.664659 21 H 4.476321 4.570907 3.926875 4.310782 5.400510 22 C 3.991263 3.414917 3.907754 4.808019 4.017273 23 H 4.544983 3.937272 4.695871 5.552058 4.261668 6 7 8 9 10 6 C 0.000000 7 H 1.121305 0.000000 8 C 1.548610 2.217694 0.000000 9 H 2.217606 2.363836 1.121294 0.000000 10 C 1.938291 2.598821 2.717699 3.506342 0.000000 11 H 2.439700 2.849567 3.611362 4.352398 1.118125 12 C 2.891380 3.668790 2.000000 2.608827 2.579410 13 H 3.813590 4.542717 2.592769 2.949470 3.697056 14 C 2.859452 3.164678 3.189766 3.614903 1.536871 15 H 3.850998 4.169379 4.246247 4.719334 2.175019 16 H 2.961089 2.845558 3.460482 3.604790 2.182291 17 C 3.301865 3.739836 2.858817 3.134064 2.509847 18 H 4.352018 4.834615 3.874269 4.168655 3.266108 19 H 3.590592 3.755539 2.992110 2.844779 3.273496 20 C 2.880103 3.828434 3.163943 4.156555 1.502627 21 H 3.665573 4.595761 4.140613 5.175216 2.254304 22 C 3.270119 4.260456 2.871720 3.797087 2.392633 23 H 4.258036 5.287763 3.700148 4.602709 3.444993 11 12 13 14 15 11 H 0.000000 12 C 3.697040 0.000000 13 H 4.814259 1.118137 0.000000 14 C 2.205509 2.509819 3.494647 0.000000 15 H 2.517643 3.266599 4.174302 1.119271 0.000000 16 H 2.544551 3.273052 4.192895 1.119276 1.806917 17 C 3.494691 1.536911 2.205474 1.526407 2.183322 18 H 4.173762 2.174996 2.517825 2.183362 2.302235 19 H 4.193415 2.182384 2.544316 2.185080 2.928402 20 C 2.186631 2.392562 3.354342 2.449730 2.731280 21 H 2.469465 3.444928 4.331705 3.286566 3.294509 22 C 3.354342 1.502686 2.186735 2.837777 3.248864 23 H 4.331701 2.254336 2.469573 3.849410 4.112565 16 17 18 19 20 16 H 0.000000 17 C 2.185158 0.000000 18 H 2.929000 1.119331 0.000000 19 H 2.307397 1.119221 1.807011 0.000000 20 C 3.428941 2.837524 3.247839 3.854666 0.000000 21 H 4.232173 3.849070 4.111257 4.896948 1.093674 22 C 3.854680 2.449608 2.730494 3.428907 1.343930 23 H 4.897053 3.286424 3.293723 4.231968 2.175271 21 22 23 21 H 0.000000 22 C 2.175199 0.000000 23 H 2.630754 1.093652 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 -2.364581 0.087622 0.226424 2 6 0 -1.581002 1.180192 -0.155932 3 6 0 -1.715450 -1.100477 -0.121791 4 8 0 -2.299967 -2.130168 0.171314 5 8 0 -2.039782 2.279831 0.105084 6 6 0 -0.410317 -0.819254 -0.829436 7 1 0 -0.464478 -1.239986 -1.867404 8 6 0 -0.319046 0.726492 -0.852523 9 1 0 -0.325602 1.119504 -1.902665 10 6 0 1.210962 -1.298930 0.118370 11 1 0 1.139864 -2.413381 0.174473 12 6 0 1.362908 1.275713 0.079886 13 1 0 1.423503 2.391977 0.102533 14 6 0 2.445162 -0.856274 -0.683364 15 1 0 3.361020 -1.292187 -0.210130 16 1 0 2.377479 -1.258834 -1.725546 17 6 0 2.535387 0.667300 -0.705748 18 1 0 3.496785 1.005805 -0.243113 19 1 0 2.514569 1.044238 -1.759380 20 6 0 1.307033 -0.665385 1.477516 21 1 0 1.312898 -1.296974 2.370367 22 6 0 1.386186 0.676063 1.457545 23 1 0 1.467666 1.328931 2.331158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2747450 0.7320893 0.5789747 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 458.1998346308 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) = -0.380635926267E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9992 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=1.29D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=1.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.06D-04 Max=3.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=7.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.51D-07 Max=7.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-07 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=2.50D-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 -- -1.53622 -1.44872 -1.44181 -1.36615 -1.20905 Alpha occ. eigenvalues -- -1.17818 -1.14187 -0.97380 -0.87984 -0.85205 Alpha occ. eigenvalues -- -0.83854 -0.78774 -0.66986 -0.66875 -0.65452 Alpha occ. eigenvalues -- -0.64247 -0.62857 -0.59966 -0.57682 -0.55346 Alpha occ. eigenvalues -- -0.55328 -0.53474 -0.53287 -0.52012 -0.50384 Alpha occ. eigenvalues -- -0.48141 -0.47397 -0.45221 -0.44884 -0.43752 Alpha occ. eigenvalues -- -0.42543 -0.42204 -0.39137 -0.38297 Alpha virt. eigenvalues -- -0.00919 0.00843 0.02235 0.05910 0.06174 Alpha virt. eigenvalues -- 0.06797 0.10183 0.10670 0.11220 0.11519 Alpha virt. eigenvalues -- 0.11728 0.12142 0.12799 0.12944 0.13470 Alpha virt. eigenvalues -- 0.14093 0.14216 0.14803 0.15319 0.15485 Alpha virt. eigenvalues -- 0.15694 0.15911 0.16198 0.17755 0.19186 Alpha virt. eigenvalues -- 0.19802 0.22880 0.23309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.251398 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.696702 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.693414 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.260104 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.262092 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174799 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.857870 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.181701 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863992 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.022347 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889244 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.017695 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.880070 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.899713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.907919 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.160530 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900662 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.907429 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.157889 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848440 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.161220 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849053 Mulliken charges: 1 1 O -0.251398 2 C 0.303298 3 C 0.306586 4 O -0.260104 5 O -0.262092 6 C -0.174799 7 H 0.142130 8 C -0.181701 9 H 0.136008 10 C -0.022347 11 H 0.110756 12 C -0.017695 13 H 0.119930 14 C -0.155717 15 H 0.100287 16 H 0.092081 17 C -0.160530 18 H 0.099338 19 H 0.092571 20 C -0.157889 21 H 0.151560 22 C -0.161220 23 H 0.150947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.251398 2 C 0.303298 3 C 0.306586 4 O -0.260104 5 O -0.262092 6 C -0.032669 8 C -0.045694 10 C 0.088409 12 C 0.102235 14 C 0.036652 17 C 0.031379 20 C -0.006329 22 C -0.010274 APT charges: 1 1 O -0.251398 2 C 0.303298 3 C 0.306586 4 O -0.260104 5 O -0.262092 6 C -0.174799 7 H 0.142130 8 C -0.181701 9 H 0.136008 10 C -0.022347 11 H 0.110756 12 C -0.017695 13 H 0.119930 14 C -0.155717 15 H 0.100287 16 H 0.092081 17 C -0.160530 18 H 0.099338 19 H 0.092571 20 C -0.157889 21 H 0.151560 22 C -0.161220 23 H 0.150947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.251398 2 C 0.303298 3 C 0.306586 4 O -0.260104 5 O -0.262092 6 C -0.032669 8 C -0.045694 10 C 0.088409 12 C 0.102235 14 C 0.036652 17 C 0.031379 20 C -0.006329 22 C -0.010274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1864 Y= -0.2547 Z= -1.8034 Tot= 6.4490 N-N= 4.581998346308D+02 E-N=-8.192904941612D+02 KE=-4.676788771242D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.896 4.184 95.966 5.445 0.348 53.460 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 0.000070235 0.000764493 0.000107820 2 6 -0.020386630 -0.001453805 0.002450039 3 6 -0.019884546 0.001093902 0.004808038 4 8 0.001012051 0.001193093 -0.000054824 5 8 0.001545867 -0.001512151 0.000493479 6 6 -0.045945891 -0.033746893 0.035580125 7 1 -0.012900031 0.003853594 0.014767353 8 6 -0.033064603 0.010993003 0.026178294 9 1 -0.011725659 -0.003524017 0.013990539 10 6 0.025885261 0.009136465 -0.015614873 11 1 0.005170928 -0.006565648 -0.004093463 12 6 0.019085949 0.012618572 -0.010518895 13 1 0.011308450 0.009042004 -0.008266114 14 6 0.025672124 -0.003074347 -0.005326899 15 1 0.001197752 0.001041662 0.001089246 16 1 0.000230631 -0.000228209 0.000061848 17 6 0.025042909 0.002186282 -0.004477104 18 1 0.000893732 -0.001005465 0.000911190 19 1 0.000291852 0.000177635 0.000059678 20 6 0.013218786 0.003368337 -0.025731768 21 1 0.000791378 0.000674601 -0.000436889 22 6 0.011625499 -0.004476677 -0.025773242 23 1 0.000863955 -0.000556430 -0.000203578 ------------------------------------------------------------------- Cartesian Forces: Max 0.045945891 RMS 0.013743593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086054099 RMS 0.011510286 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 --- -0.02636 -0.01300 0.00174 0.00245 0.00698 Eigenvalues --- 0.01005 0.01149 0.01432 0.01692 0.02055 Eigenvalues --- 0.02309 0.02524 0.02990 0.03058 0.03273 Eigenvalues --- 0.03458 0.03617 0.03673 0.03744 0.03781 Eigenvalues --- 0.04132 0.04250 0.04364 0.04584 0.05179 Eigenvalues --- 0.05641 0.06365 0.06896 0.07113 0.07265 Eigenvalues --- 0.08724 0.09795 0.10227 0.10432 0.11019 Eigenvalues --- 0.13938 0.15873 0.16491 0.17512 0.20248 Eigenvalues --- 0.28013 0.29138 0.29698 0.30027 0.30579 Eigenvalues --- 0.32353 0.32399 0.32465 0.33068 0.33520 Eigenvalues --- 0.34032 0.34229 0.36275 0.36846 0.37954 Eigenvalues --- 0.38285 0.39166 0.41585 0.45824 0.56842 Eigenvalues --- 0.69777 1.18839 1.19674 Eigenvectors required to have negative eigenvalues: R9 R11 R8 A20 D57 1 -0.70453 -0.59506 0.07949 0.07770 0.07290 D20 D73 D18 D11 D48 1 -0.06991 -0.06853 0.06831 0.06660 0.06181 RFO step: Lambda0=8.179770240D-02 Lambda=-7.23916060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.03258394 RMS(Int)= 0.00309319 Iteration 2 RMS(Cart)= 0.00475833 RMS(Int)= 0.00062654 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00062653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 -0.00174 0.00000 0.00162 0.00140 2.64289 R2 2.64170 -0.00188 0.00000 0.00647 0.00644 2.64814 R3 2.30501 0.00211 0.00000 0.00083 0.00083 2.30585 R4 2.85569 -0.01486 0.00000 -0.00664 -0.00675 2.84894 R5 2.30503 0.00149 0.00000 0.00081 0.00081 2.30584 R6 2.85544 -0.01347 0.00000 -0.01818 -0.01798 2.83746 R7 2.11896 -0.01144 0.00000 -0.01519 -0.01519 2.10377 R8 2.92645 -0.02196 0.00000 -0.04501 -0.04546 2.88099 R9 3.66284 -0.08605 0.00000 0.23806 0.23786 3.90070 R10 2.11894 -0.01092 0.00000 -0.00828 -0.00828 2.11066 R11 3.77945 -0.08537 0.00000 -0.03429 -0.03442 3.74504 R12 2.11295 -0.00666 0.00000 -0.01373 -0.01373 2.09922 R13 2.90426 -0.02115 0.00000 -0.03127 -0.03069 2.87357 R14 2.83955 -0.02399 0.00000 -0.03863 -0.03790 2.80166 R15 2.11297 -0.00923 0.00000 -0.00587 -0.00587 2.10710 R16 2.90434 -0.02019 0.00000 -0.01718 -0.01766 2.88668 R17 2.83967 -0.02289 0.00000 -0.02388 -0.02420 2.81547 R18 2.11512 -0.00004 0.00000 0.00265 0.00265 2.11777 R19 2.11512 -0.00015 0.00000 0.00112 0.00112 2.11624 R20 2.88449 -0.00219 0.00000 0.00065 0.00078 2.88528 R21 2.11523 0.00010 0.00000 0.00161 0.00161 2.11684 R22 2.11502 -0.00013 0.00000 0.00081 0.00081 2.11583 R23 2.06674 0.00008 0.00000 0.00223 0.00223 2.06897 R24 2.53966 0.00352 0.00000 0.00614 0.00662 2.54628 R25 2.06670 0.00020 0.00000 0.00218 0.00218 2.06889 A1 1.91332 -0.00465 0.00000 -0.00609 -0.00628 1.90704 A2 2.02114 0.00032 0.00000 0.00146 0.00155 2.02268 A3 1.93858 -0.00217 0.00000 -0.00522 -0.00541 1.93318 A4 2.32321 0.00186 0.00000 0.00391 0.00399 2.32720 A5 2.02093 -0.00028 0.00000 -0.00213 -0.00228 2.01865 A6 1.93859 0.00001 0.00000 -0.00628 -0.00600 1.93259 A7 2.32341 0.00025 0.00000 0.00859 0.00843 2.33185 A8 1.89859 0.00785 0.00000 0.04125 0.03984 1.93844 A9 1.81693 0.00137 0.00000 0.01230 0.01186 1.82879 A10 2.03466 -0.01141 0.00000 -0.02635 -0.02616 2.00850 A11 1.94289 -0.00011 0.00000 0.03390 0.03294 1.97584 A12 1.98253 -0.00749 0.00000 -0.03604 -0.03517 1.94735 A13 1.77727 0.01088 0.00000 -0.02135 -0.02191 1.75536 A14 1.81686 0.00543 0.00000 0.00518 0.00564 1.82250 A15 1.89821 0.00602 0.00000 0.02473 0.02353 1.92174 A16 1.98771 -0.01081 0.00000 -0.03630 -0.03639 1.95132 A17 1.94278 0.00160 0.00000 0.01737 0.01754 1.96032 A18 1.89306 0.00330 0.00000 0.03074 0.03056 1.92363 A19 1.92334 -0.00490 0.00000 -0.03815 -0.03824 1.88511 A20 1.79057 0.00517 0.00000 -0.02717 -0.02589 1.76468 A21 1.92341 -0.01198 0.00000 -0.05317 -0.05243 1.87097 A22 1.97299 -0.01136 0.00000 -0.05208 -0.05150 1.92149 A23 1.94370 0.00184 0.00000 0.03978 0.03669 1.98039 A24 1.95943 0.00166 0.00000 0.03975 0.03660 1.99602 A25 1.87452 0.01350 0.00000 0.04831 0.04557 1.92009 A26 1.90622 -0.00041 0.00000 -0.03319 -0.03354 1.87268 A27 1.86977 -0.00950 0.00000 -0.01182 -0.01120 1.85858 A28 1.90801 -0.00895 0.00000 -0.00774 -0.00722 1.90079 A29 1.94359 0.00347 0.00000 0.01275 0.01235 1.95594 A30 1.95949 0.00293 0.00000 0.01183 0.01162 1.97110 A31 1.87429 0.01173 0.00000 0.02767 0.02624 1.90053 A32 1.90115 -0.00175 0.00000 -0.00611 -0.00620 1.89495 A33 1.91090 0.00079 0.00000 0.00568 0.00539 1.91629 A34 1.92049 -0.00030 0.00000 0.00503 0.00567 1.92616 A35 1.87873 0.00024 0.00000 -0.00162 -0.00151 1.87722 A36 1.92471 0.00100 0.00000 0.00113 0.00087 1.92558 A37 1.92721 0.00001 0.00000 -0.00426 -0.00439 1.92281 A38 1.92042 0.00050 0.00000 0.01056 0.01009 1.93051 A39 1.90101 -0.00102 0.00000 -0.00145 -0.00140 1.89961 A40 1.91103 -0.00030 0.00000 -0.00314 -0.00291 1.90812 A41 1.92470 0.00029 0.00000 -0.00496 -0.00496 1.91975 A42 1.92716 0.00019 0.00000 -0.00082 -0.00056 1.92659 A43 1.87886 0.00031 0.00000 -0.00048 -0.00057 1.87830 A44 2.08896 -0.00051 0.00000 0.00321 0.00289 2.09185 A45 1.99453 -0.00058 0.00000 0.00600 0.00654 2.00108 A46 2.19968 0.00109 0.00000 -0.00914 -0.00945 2.19023 A47 1.99438 0.00056 0.00000 0.01183 0.01141 2.00578 A48 2.08895 -0.00083 0.00000 -0.00107 -0.00088 2.08807 A49 2.19985 0.00027 0.00000 -0.01072 -0.01052 2.18932 D1 -3.13266 0.00096 0.00000 0.00595 0.00634 -3.12632 D2 0.03005 0.00036 0.00000 -0.00038 -0.00013 0.02992 D3 3.13258 0.00089 0.00000 -0.01402 -0.01435 3.11823 D4 -0.03013 0.00021 0.00000 -0.00655 -0.00684 -0.03697 D5 -0.01777 -0.00087 0.00000 0.00661 0.00657 -0.01120 D6 2.05491 0.00668 0.00000 0.04113 0.04185 2.09676 D7 -2.07602 -0.00269 0.00000 -0.01504 -0.01481 -2.09083 D8 -3.13332 -0.00157 0.00000 -0.00112 -0.00136 -3.13468 D9 -1.06064 0.00598 0.00000 0.03340 0.03392 -1.02672 D10 1.09162 -0.00339 0.00000 -0.02278 -0.02274 1.06888 D11 -2.05505 -0.00494 0.00000 -0.05473 -0.05540 -2.11045 D12 0.01798 -0.00063 0.00000 0.01051 0.01086 0.02884 D13 1.95923 0.00812 0.00000 -0.01975 -0.02007 1.93916 D14 1.06049 -0.00579 0.00000 -0.04575 -0.04629 1.01420 D15 3.13352 -0.00148 0.00000 0.01949 0.01997 -3.12970 D16 -1.20842 0.00727 0.00000 -0.01077 -0.01096 -1.21937 D17 -0.00012 0.00087 0.00000 -0.00986 -0.01009 -0.01021 D18 -2.04207 -0.01005 0.00000 -0.05022 -0.05020 -2.09227 D19 2.12226 -0.00713 0.00000 -0.03401 -0.03419 2.08807 D20 2.04238 0.01083 0.00000 0.06195 0.06223 2.10460 D21 0.00042 -0.00008 0.00000 0.02158 0.02212 0.02254 D22 -2.11843 0.00283 0.00000 0.03780 0.03813 -2.08030 D23 -2.12239 0.00833 0.00000 0.02341 0.02331 -2.09908 D24 2.11884 -0.00259 0.00000 -0.01695 -0.01680 2.10205 D25 -0.00001 0.00033 0.00000 -0.00074 -0.00079 -0.00080 D26 1.14381 -0.00381 0.00000 0.00790 0.00777 1.15158 D27 -3.06796 -0.00434 0.00000 0.01504 0.01421 -3.05374 D28 -0.97027 -0.00319 0.00000 0.00418 0.00481 -0.96546 D29 -1.08468 0.00269 0.00000 0.00735 0.00716 -1.07752 D30 0.98674 0.00216 0.00000 0.01449 0.01361 1.00035 D31 3.08443 0.00331 0.00000 0.00364 0.00420 3.08863 D32 3.10780 -0.00028 0.00000 -0.00221 -0.00218 3.10562 D33 -1.10396 -0.00081 0.00000 0.00493 0.00426 -1.09970 D34 0.99372 0.00034 0.00000 -0.00592 -0.00514 0.98858 D35 -1.09287 0.00270 0.00000 0.00607 0.00565 -1.08722 D36 3.08310 0.00436 0.00000 0.01649 0.01554 3.09864 D37 1.05731 0.00029 0.00000 -0.00573 -0.00556 1.05175 D38 -3.10677 0.00011 0.00000 0.00076 0.00076 -3.10601 D39 1.06920 0.00177 0.00000 0.01119 0.01065 1.07986 D40 -0.95659 -0.00230 0.00000 -0.01103 -0.01045 -0.96704 D41 1.04565 -0.00092 0.00000 -0.01665 -0.01594 1.02971 D42 -1.06156 0.00074 0.00000 -0.00622 -0.00605 -1.06761 D43 -3.08735 -0.00333 0.00000 -0.02844 -0.02716 -3.11451 D44 -2.97569 -0.00411 0.00000 -0.01527 -0.01528 -2.99098 D45 -0.92552 -0.00438 0.00000 -0.01751 -0.01763 -0.94315 D46 1.19564 -0.00405 0.00000 -0.01592 -0.01593 1.17971 D47 -1.00057 -0.00377 0.00000 -0.05669 -0.05749 -1.05806 D48 1.04960 -0.00404 0.00000 -0.05893 -0.05983 0.98977 D49 -3.11242 -0.00372 0.00000 -0.05734 -0.05814 3.11263 D50 1.15141 0.00856 0.00000 0.05052 0.05162 1.20303 D51 -3.08161 0.00829 0.00000 0.04829 0.04927 -3.03233 D52 -0.96044 0.00861 0.00000 0.04988 0.05097 -0.90947 D53 2.02777 0.00398 0.00000 0.00504 0.00490 2.03268 D54 -1.11933 0.00321 0.00000 0.01822 0.01816 -1.10117 D55 0.01229 0.00377 0.00000 0.04723 0.04801 0.06029 D56 -3.13481 0.00299 0.00000 0.06041 0.06127 -3.07355 D57 -2.13000 -0.00889 0.00000 -0.06117 -0.06232 -2.19232 D58 1.00609 -0.00967 0.00000 -0.04800 -0.04906 0.95703 D59 -1.08668 0.00109 0.00000 -0.03163 -0.03194 -1.11863 D60 3.08479 0.00107 0.00000 -0.03114 -0.03120 3.05358 D61 1.03446 0.00145 0.00000 -0.02793 -0.02807 1.00639 D62 3.11317 0.00551 0.00000 0.00881 0.00870 3.12187 D63 1.00146 0.00549 0.00000 0.00930 0.00944 1.01090 D64 -1.04887 0.00587 0.00000 0.01251 0.01258 -1.03630 D65 0.96134 -0.00823 0.00000 -0.03261 -0.03290 0.92844 D66 -1.15037 -0.00825 0.00000 -0.03212 -0.03216 -1.18253 D67 3.08248 -0.00787 0.00000 -0.02891 -0.02903 3.05346 D68 1.01665 -0.00045 0.00000 0.03633 0.03671 1.05336 D69 -2.13030 -0.00058 0.00000 0.04435 0.04442 -2.08588 D70 3.13489 -0.00524 0.00000 -0.00325 -0.00302 3.13188 D71 -0.01206 -0.00537 0.00000 0.00476 0.00469 -0.00737 D72 -1.00626 0.00905 0.00000 0.03929 0.03955 -0.96671 D73 2.12998 0.00891 0.00000 0.04731 0.04726 2.17724 D74 -0.00058 -0.00083 0.00000 -0.01654 -0.01627 -0.01685 D75 2.09686 -0.00159 0.00000 -0.01475 -0.01473 2.08213 D76 -2.11207 -0.00091 0.00000 -0.01898 -0.01888 -2.13095 D77 -2.09824 0.00089 0.00000 -0.01288 -0.01275 -2.11099 D78 -0.00080 0.00013 0.00000 -0.01110 -0.01121 -0.01201 D79 2.07345 0.00082 0.00000 -0.01533 -0.01536 2.05809 D80 2.11082 -0.00004 0.00000 -0.00892 -0.00868 2.10215 D81 -2.07492 -0.00080 0.00000 -0.00713 -0.00714 -2.08206 D82 -0.00067 -0.00011 0.00000 -0.01136 -0.01129 -0.01196 D83 -0.00003 0.00091 0.00000 0.00885 0.00844 0.00842 D84 -3.13587 0.00106 0.00000 0.00019 0.00018 -3.13568 D85 3.13565 0.00007 0.00000 0.02305 0.02262 -3.12492 D86 -0.00019 0.00022 0.00000 0.01440 0.01436 0.01417 Item Value Threshold Converged? Maximum Force 0.086054 0.000450 NO RMS Force 0.011510 0.000300 NO Maximum Displacement 0.166325 0.001800 NO RMS Displacement 0.033438 0.001200 NO Predicted change in Energy= 1.611215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.370995 0.035826 -0.000622 2 6 0 1.602094 -1.096012 -0.289935 3 6 0 1.640253 1.186585 -0.325442 4 8 0 2.195771 2.248076 -0.094106 5 8 0 2.120026 -2.171206 -0.035777 6 6 0 0.309698 0.821629 -0.917883 7 1 0 0.198964 1.242513 -1.942556 8 6 0 0.275129 -0.702226 -0.887371 9 1 0 0.166795 -1.144533 -1.907233 10 6 0 -1.324489 1.261349 0.263998 11 1 0 -1.284812 2.371390 0.279679 12 6 0 -1.245157 -1.330744 0.217698 13 1 0 -1.202393 -2.444777 0.237443 14 6 0 -2.552324 0.709207 -0.443016 15 1 0 -3.466627 1.070418 0.095024 16 1 0 -2.597584 1.105364 -1.489492 17 6 0 -2.514632 -0.817065 -0.459081 18 1 0 -3.404921 -1.227893 0.082593 19 1 0 -2.553212 -1.197096 -1.511554 20 6 0 -1.176434 0.625202 1.594945 21 1 0 -1.098706 1.248827 2.491469 22 6 0 -1.140913 -0.721591 1.573356 23 1 0 -1.042207 -1.368172 2.451305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398559 0.000000 3 C 1.401334 2.283192 0.000000 4 O 2.221147 3.402018 1.220197 0.000000 5 O 2.221533 1.220202 3.404240 4.420316 0.000000 6 C 2.389100 2.396237 1.501518 2.504123 3.607279 7 H 3.153556 3.188829 2.166910 2.900890 4.356577 8 C 2.392425 1.507592 2.397276 3.608658 2.507341 9 H 3.144345 2.162890 3.179190 4.349019 2.893357 10 C 3.902374 3.798536 3.023693 3.673431 4.872061 11 H 4.347223 4.547699 3.213400 3.502767 5.685738 12 C 3.871916 2.901660 3.867497 4.974451 3.477799 13 H 4.356508 3.156334 4.645886 5.803474 3.344841 14 C 4.988810 4.532267 4.221305 5.003425 5.503952 15 H 5.929364 5.525717 5.125476 5.786657 6.460335 16 H 5.295982 4.891042 4.395551 5.121440 5.924952 17 C 4.980658 4.129631 4.614709 5.631713 4.846951 18 H 5.913131 5.022586 5.608028 6.594038 5.606148 19 H 5.296303 4.332337 4.967287 6.035827 4.996595 20 C 3.934139 3.773005 3.454962 4.105895 4.620152 21 H 4.440801 4.530872 3.929473 4.305494 5.333277 22 C 3.922319 3.337085 3.870588 4.767894 3.914642 23 H 4.430926 3.818481 4.629546 5.480955 4.102458 6 7 8 9 10 6 C 0.000000 7 H 1.113265 0.000000 8 C 1.524552 2.213871 0.000000 9 H 2.205680 2.387524 1.116912 0.000000 10 C 2.064161 2.681444 2.782095 3.567413 0.000000 11 H 2.525545 2.900738 3.639030 4.387649 1.110861 12 C 2.887876 3.657025 1.981788 2.558050 2.593720 13 H 3.780292 4.506917 2.546519 2.857437 3.708232 14 C 2.903327 3.178462 3.191252 3.601930 1.520628 15 H 3.917717 4.197369 4.255362 4.702850 2.157258 16 H 2.976496 2.836328 3.447088 3.588640 2.172517 17 C 3.297371 3.715664 2.824780 3.065034 2.501817 18 H 4.358886 4.815820 3.841865 4.089440 3.249220 19 H 3.553020 3.702962 2.938369 2.749139 3.272048 20 C 2.926000 3.845348 3.167174 4.147467 1.482573 21 H 3.713460 4.620018 4.136495 5.165099 2.238920 22 C 3.269874 4.244362 2.839142 3.742123 2.383310 23 H 4.239611 5.259486 3.650427 4.528638 3.431964 11 12 13 14 15 11 H 0.000000 12 C 3.702865 0.000000 13 H 4.817058 1.115029 0.000000 14 C 2.211725 2.511300 3.497565 0.000000 15 H 2.546948 3.273462 4.183735 1.120674 0.000000 16 H 2.540897 3.267749 4.187167 1.119867 1.807526 17 C 3.496351 1.527567 2.203761 1.526822 2.185388 18 H 4.181931 2.166428 2.521095 2.180721 2.299173 19 H 4.189445 2.172368 2.537797 2.185353 2.925242 20 C 2.188800 2.393169 3.356823 2.460369 2.773619 21 H 2.487328 3.441754 4.328290 3.318945 3.373696 22 C 3.355718 1.489880 2.181242 2.846932 3.287203 23 H 4.331183 2.243121 2.466967 3.869503 4.168524 16 17 18 19 20 16 H 0.000000 17 C 2.182742 0.000000 18 H 2.927001 1.120181 0.000000 19 H 2.302994 1.119649 1.807668 0.000000 20 C 3.429866 2.844280 3.269148 3.855727 0.000000 21 H 4.256204 3.870206 4.153968 4.911448 1.094853 22 C 3.852363 2.454998 2.757616 3.425984 1.347434 23 H 4.905860 3.307884 3.348566 4.244604 2.173686 21 22 23 21 H 0.000000 22 C 2.174226 0.000000 23 H 2.617916 1.094808 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 -2.353957 0.088454 0.226297 2 6 0 -1.560670 1.173905 -0.159006 3 6 0 -1.715742 -1.103941 -0.140602 4 8 0 -2.298901 -2.131173 0.165335 5 8 0 -1.997806 2.278634 0.119162 6 6 0 -0.431151 -0.818464 -0.863709 7 1 0 -0.439648 -1.262014 -1.884762 8 6 0 -0.317934 0.701865 -0.870076 9 1 0 -0.285343 1.120431 -1.905079 10 6 0 1.284242 -1.321746 0.168230 11 1 0 1.190970 -2.427820 0.211964 12 6 0 1.330136 1.269807 0.072680 13 1 0 1.345017 2.384736 0.071889 14 6 0 2.465123 -0.846016 -0.663340 15 1 0 3.407382 -1.244730 -0.206081 16 1 0 2.390687 -1.261866 -1.700466 17 6 0 2.502180 0.679664 -0.709307 18 1 0 3.459385 1.053146 -0.263128 19 1 0 2.459212 1.039093 -1.768825 20 6 0 1.295539 -0.656073 1.492909 21 1 0 1.272591 -1.259384 2.406251 22 6 0 1.325285 0.690188 1.445182 23 1 0 1.343010 1.355963 2.314109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702454 0.7381005 0.5835186 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 458.6539841765 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001809 0.002161 -0.001803 Ang= 0.38 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) = -0.364114050637E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.000038989 0.000463019 0.000652165 2 6 -0.015302878 -0.001158795 0.002579809 3 6 -0.015715137 0.001997731 0.004447546 4 8 0.000916129 0.000924121 -0.000169869 5 8 0.001157388 -0.001143808 0.000291265 6 6 -0.042670288 -0.025138867 0.033136397 7 1 -0.011584999 0.004694438 0.012215288 8 6 -0.034589893 0.002732510 0.026136771 9 1 -0.009909658 -0.003337544 0.011230455 10 6 0.026190952 0.007090242 -0.016200727 11 1 0.004870377 -0.004432692 -0.004086279 12 6 0.024759090 0.011819644 -0.015433372 13 1 0.008916634 0.006937371 -0.006869949 14 6 0.020638538 -0.003285196 -0.005048380 15 1 0.000566476 0.000569461 0.000643059 16 1 0.000222446 0.000062344 0.000056955 17 6 0.019240861 0.002484383 -0.004171005 18 1 0.000653942 -0.000921687 0.000585651 19 1 0.000025802 0.000370083 -0.000081520 20 6 0.010076871 0.001825608 -0.020087043 21 1 0.000991482 0.000456742 -0.000291415 22 6 0.009254840 -0.002717886 -0.019391978 23 1 0.001330013 -0.000291222 -0.000143825 ------------------------------------------------------------------- Cartesian Forces: Max 0.042670288 RMS 0.012371500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079364518 RMS 0.010089196 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 --- -0.02616 -0.01078 0.00174 0.00246 0.00696 Eigenvalues --- 0.01005 0.01149 0.01426 0.01692 0.02054 Eigenvalues --- 0.02307 0.02524 0.02986 0.03057 0.03265 Eigenvalues --- 0.03457 0.03614 0.03674 0.03742 0.03779 Eigenvalues --- 0.04119 0.04240 0.04358 0.04572 0.05170 Eigenvalues --- 0.05627 0.06304 0.06894 0.07112 0.07265 Eigenvalues --- 0.08663 0.09762 0.10225 0.10431 0.11012 Eigenvalues --- 0.13935 0.15862 0.16490 0.17503 0.20247 Eigenvalues --- 0.28009 0.29135 0.29698 0.30027 0.30571 Eigenvalues --- 0.32352 0.32399 0.32465 0.33081 0.33520 Eigenvalues --- 0.34030 0.34228 0.36278 0.36846 0.37950 Eigenvalues --- 0.38284 0.39162 0.41584 0.45844 0.56844 Eigenvalues --- 0.69767 1.18839 1.19674 Eigenvectors required to have negative eigenvalues: R9 R11 D57 A20 R8 1 -0.65414 -0.64551 0.07819 0.07781 0.07673 D73 D20 D18 D11 D58 1 -0.07652 -0.07324 0.07221 0.06789 0.06695 RFO step: Lambda0=7.508411617D-02 Lambda=-6.05820408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03149234 RMS(Int)= 0.00344517 Iteration 2 RMS(Cart)= 0.00532155 RMS(Int)= 0.00064577 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00064575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64289 -0.00111 0.00000 0.00097 0.00070 2.64360 R2 2.64814 -0.00098 0.00000 0.00678 0.00669 2.65483 R3 2.30585 0.00156 0.00000 0.00080 0.00080 2.30664 R4 2.84894 -0.01070 0.00000 -0.00520 -0.00528 2.84365 R5 2.30584 0.00119 0.00000 0.00083 0.00083 2.30667 R6 2.83746 -0.00983 0.00000 -0.01670 -0.01650 2.82096 R7 2.10377 -0.00832 0.00000 -0.01323 -0.01323 2.09054 R8 2.88099 -0.01536 0.00000 -0.04141 -0.04179 2.83920 R9 3.90070 -0.07732 0.00000 0.24283 0.24259 4.14329 R10 2.11066 -0.00797 0.00000 -0.00728 -0.00728 2.10338 R11 3.74504 -0.07936 0.00000 -0.01192 -0.01201 3.73303 R12 2.09922 -0.00431 0.00000 -0.01126 -0.01126 2.08796 R13 2.87357 -0.01495 0.00000 -0.02628 -0.02575 2.84782 R14 2.80166 -0.01738 0.00000 -0.03593 -0.03523 2.76643 R15 2.10710 -0.00671 0.00000 -0.00477 -0.00477 2.10233 R16 2.88668 -0.01462 0.00000 -0.01563 -0.01608 2.87061 R17 2.81547 -0.01654 0.00000 -0.02334 -0.02361 2.79186 R18 2.11777 0.00003 0.00000 0.00277 0.00277 2.12054 R19 2.11624 -0.00004 0.00000 0.00118 0.00118 2.11742 R20 2.88528 -0.00140 0.00000 0.00032 0.00043 2.88571 R21 2.11684 0.00010 0.00000 0.00165 0.00165 2.11848 R22 2.11583 -0.00005 0.00000 0.00087 0.00087 2.11669 R23 2.06897 0.00009 0.00000 0.00237 0.00237 2.07134 R24 2.54628 0.00299 0.00000 0.00729 0.00779 2.55407 R25 2.06889 0.00018 0.00000 0.00228 0.00228 2.07116 A1 1.90704 -0.00325 0.00000 -0.00565 -0.00586 1.90118 A2 2.02268 0.00033 0.00000 0.00187 0.00192 2.02460 A3 1.93318 -0.00178 0.00000 -0.00512 -0.00524 1.92794 A4 2.32720 0.00146 0.00000 0.00338 0.00342 2.33062 A5 2.01865 -0.00026 0.00000 -0.00258 -0.00276 2.01589 A6 1.93259 0.00001 0.00000 -0.00560 -0.00529 1.92730 A7 2.33185 0.00023 0.00000 0.00831 0.00814 2.33998 A8 1.93844 0.00640 0.00000 0.04105 0.03939 1.97783 A9 1.82879 0.00087 0.00000 0.01107 0.01061 1.83940 A10 2.00850 -0.00945 0.00000 -0.02762 -0.02746 1.98104 A11 1.97584 0.00031 0.00000 0.03446 0.03333 2.00917 A12 1.94735 -0.00687 0.00000 -0.03957 -0.03860 1.90876 A13 1.75536 0.00935 0.00000 -0.01988 -0.02043 1.73493 A14 1.82250 0.00416 0.00000 0.00509 0.00550 1.82800 A15 1.92174 0.00470 0.00000 0.02528 0.02398 1.94573 A16 1.95132 -0.00886 0.00000 -0.03580 -0.03581 1.91551 A17 1.96032 0.00161 0.00000 0.02079 0.02084 1.98117 A18 1.92363 0.00292 0.00000 0.02631 0.02607 1.94970 A19 1.88511 -0.00438 0.00000 -0.03985 -0.03981 1.84529 A20 1.76468 0.00489 0.00000 -0.02927 -0.02813 1.73655 A21 1.87097 -0.01029 0.00000 -0.05364 -0.05276 1.81821 A22 1.92149 -0.00959 0.00000 -0.05177 -0.05108 1.87041 A23 1.98039 0.00118 0.00000 0.03517 0.03183 2.01221 A24 1.99602 0.00106 0.00000 0.03652 0.03322 2.02925 A25 1.92009 0.01036 0.00000 0.04472 0.04171 1.96180 A26 1.87268 -0.00053 0.00000 -0.03376 -0.03412 1.83856 A27 1.85858 -0.00755 0.00000 -0.01322 -0.01253 1.84604 A28 1.90079 -0.00699 0.00000 -0.00965 -0.00907 1.89171 A29 1.95594 0.00262 0.00000 0.01303 0.01255 1.96849 A30 1.97110 0.00217 0.00000 0.01279 0.01252 1.98362 A31 1.90053 0.00908 0.00000 0.02737 0.02584 1.92637 A32 1.89495 -0.00127 0.00000 -0.00609 -0.00612 1.88883 A33 1.91629 0.00055 0.00000 0.00406 0.00378 1.92007 A34 1.92616 -0.00001 0.00000 0.00763 0.00815 1.93431 A35 1.87722 0.00016 0.00000 -0.00185 -0.00177 1.87545 A36 1.92558 0.00069 0.00000 -0.00024 -0.00049 1.92510 A37 1.92281 -0.00012 0.00000 -0.00377 -0.00385 1.91896 A38 1.93051 0.00023 0.00000 0.01039 0.00989 1.94040 A39 1.89961 -0.00056 0.00000 -0.00166 -0.00162 1.89799 A40 1.90812 -0.00019 0.00000 -0.00226 -0.00200 1.90612 A41 1.91975 0.00021 0.00000 -0.00470 -0.00467 1.91507 A42 1.92659 0.00014 0.00000 -0.00119 -0.00095 1.92565 A43 1.87830 0.00016 0.00000 -0.00091 -0.00100 1.87730 A44 2.09185 -0.00030 0.00000 0.00283 0.00254 2.09439 A45 2.00108 -0.00035 0.00000 0.00823 0.00865 2.00973 A46 2.19023 0.00066 0.00000 -0.01118 -0.01145 2.17878 A47 2.00578 0.00039 0.00000 0.01222 0.01176 2.01755 A48 2.08807 -0.00049 0.00000 -0.00044 -0.00023 2.08784 A49 2.18932 0.00010 0.00000 -0.01181 -0.01160 2.17772 D1 -3.12632 0.00090 0.00000 0.00707 0.00746 -3.11886 D2 0.02992 0.00026 0.00000 -0.00039 -0.00013 0.02979 D3 3.11823 0.00066 0.00000 -0.01402 -0.01437 3.10386 D4 -0.03697 0.00017 0.00000 -0.00563 -0.00594 -0.04292 D5 -0.01120 -0.00064 0.00000 0.00590 0.00586 -0.00535 D6 2.09676 0.00611 0.00000 0.04654 0.04726 2.14402 D7 -2.09083 -0.00204 0.00000 -0.01007 -0.00987 -2.10070 D8 -3.13468 -0.00141 0.00000 -0.00328 -0.00351 -3.13820 D9 -1.02672 0.00534 0.00000 0.03736 0.03789 -0.98883 D10 1.06888 -0.00281 0.00000 -0.01926 -0.01924 1.04964 D11 -2.11045 -0.00498 0.00000 -0.06220 -0.06294 -2.17339 D12 0.02884 -0.00048 0.00000 0.00934 0.00968 0.03852 D13 1.93916 0.00695 0.00000 -0.02010 -0.02040 1.91876 D14 1.01420 -0.00559 0.00000 -0.05191 -0.05251 0.96169 D15 -3.12970 -0.00109 0.00000 0.01963 0.02011 -3.10959 D16 -1.21937 0.00635 0.00000 -0.00981 -0.00997 -1.22934 D17 -0.01021 0.00064 0.00000 -0.00889 -0.00911 -0.01932 D18 -2.09227 -0.00842 0.00000 -0.05332 -0.05336 -2.14564 D19 2.08807 -0.00595 0.00000 -0.03481 -0.03501 2.05306 D20 2.10460 0.00924 0.00000 0.06837 0.06871 2.17331 D21 0.02254 0.00018 0.00000 0.02394 0.02445 0.04699 D22 -2.08030 0.00265 0.00000 0.04245 0.04281 -2.03749 D23 -2.09908 0.00685 0.00000 0.02551 0.02544 -2.07363 D24 2.10205 -0.00220 0.00000 -0.01892 -0.01881 2.08324 D25 -0.00080 0.00027 0.00000 -0.00041 -0.00045 -0.00125 D26 1.15158 -0.00296 0.00000 0.00784 0.00776 1.15933 D27 -3.05374 -0.00345 0.00000 0.01238 0.01166 -3.04209 D28 -0.96546 -0.00252 0.00000 0.00503 0.00561 -0.95985 D29 -1.07752 0.00239 0.00000 0.00966 0.00944 -1.06808 D30 1.00035 0.00189 0.00000 0.01420 0.01334 1.01368 D31 3.08863 0.00283 0.00000 0.00685 0.00730 3.09593 D32 3.10562 -0.00021 0.00000 -0.00149 -0.00145 3.10417 D33 -1.09970 -0.00070 0.00000 0.00305 0.00245 -1.09725 D34 0.98858 0.00023 0.00000 -0.00430 -0.00359 0.98499 D35 -1.08722 0.00177 0.00000 0.00166 0.00131 -1.08592 D36 3.09864 0.00300 0.00000 0.01111 0.01023 3.10887 D37 1.05175 -0.00003 0.00000 -0.00897 -0.00873 1.04302 D38 -3.10601 0.00015 0.00000 0.00055 0.00052 -3.10548 D39 1.07986 0.00138 0.00000 0.01001 0.00945 1.08931 D40 -0.96704 -0.00165 0.00000 -0.01008 -0.00951 -0.97655 D41 1.02971 -0.00082 0.00000 -0.01573 -0.01505 1.01466 D42 -1.06761 0.00041 0.00000 -0.00627 -0.00613 -1.07374 D43 -3.11451 -0.00262 0.00000 -0.02636 -0.02509 -3.13959 D44 -2.99098 -0.00410 0.00000 -0.01234 -0.01237 -3.00335 D45 -0.94315 -0.00434 0.00000 -0.01580 -0.01592 -0.95906 D46 1.17971 -0.00414 0.00000 -0.01287 -0.01287 1.16684 D47 -1.05806 -0.00365 0.00000 -0.06116 -0.06185 -1.11991 D48 0.98977 -0.00388 0.00000 -0.06462 -0.06540 0.92437 D49 3.11263 -0.00368 0.00000 -0.06169 -0.06235 3.05028 D50 1.20303 0.00773 0.00000 0.05675 0.05776 1.26079 D51 -3.03233 0.00750 0.00000 0.05329 0.05422 -2.97812 D52 -0.90947 0.00770 0.00000 0.05622 0.05726 -0.85221 D53 2.03268 0.00387 0.00000 -0.00114 -0.00131 2.03136 D54 -1.10117 0.00361 0.00000 0.01570 0.01562 -1.08554 D55 0.06029 0.00337 0.00000 0.04731 0.04800 0.10829 D56 -3.07355 0.00311 0.00000 0.06415 0.06494 -3.00861 D57 -2.19232 -0.00826 0.00000 -0.07109 -0.07219 -2.26451 D58 0.95703 -0.00851 0.00000 -0.05425 -0.05525 0.90177 D59 -1.11863 0.00073 0.00000 -0.03240 -0.03272 -1.15135 D60 3.05358 0.00069 0.00000 -0.03199 -0.03206 3.02152 D61 1.00639 0.00092 0.00000 -0.02867 -0.02882 0.97757 D62 3.12187 0.00453 0.00000 0.00932 0.00921 3.13108 D63 1.01090 0.00449 0.00000 0.00972 0.00987 1.02077 D64 -1.03630 0.00473 0.00000 0.01304 0.01311 -1.02318 D65 0.92844 -0.00691 0.00000 -0.03688 -0.03715 0.89128 D66 -1.18253 -0.00695 0.00000 -0.03648 -0.03650 -1.21903 D67 3.05346 -0.00671 0.00000 -0.03316 -0.03325 3.02021 D68 1.05336 -0.00027 0.00000 0.03776 0.03814 1.09150 D69 -2.08588 -0.00016 0.00000 0.04872 0.04879 -2.03709 D70 3.13188 -0.00429 0.00000 -0.00307 -0.00284 3.12903 D71 -0.00737 -0.00417 0.00000 0.00790 0.00781 0.00045 D72 -0.96671 0.00757 0.00000 0.04382 0.04407 -0.92264 D73 2.17724 0.00768 0.00000 0.05479 0.05472 2.23196 D74 -0.01685 -0.00083 0.00000 -0.01621 -0.01589 -0.03274 D75 2.08213 -0.00125 0.00000 -0.01467 -0.01463 2.06751 D76 -2.13095 -0.00083 0.00000 -0.01945 -0.01932 -2.15027 D77 -2.11099 0.00031 0.00000 -0.01337 -0.01319 -2.12418 D78 -0.01201 -0.00010 0.00000 -0.01183 -0.01193 -0.02394 D79 2.05809 0.00031 0.00000 -0.01661 -0.01663 2.04147 D80 2.10215 -0.00024 0.00000 -0.00859 -0.00833 2.09381 D81 -2.08206 -0.00065 0.00000 -0.00705 -0.00707 -2.08913 D82 -0.01196 -0.00024 0.00000 -0.01183 -0.01176 -0.02372 D83 0.00842 0.00071 0.00000 0.00754 0.00711 0.01552 D84 -3.13568 0.00059 0.00000 -0.00414 -0.00415 -3.13983 D85 -3.12492 0.00045 0.00000 0.02540 0.02490 -3.10002 D86 0.01417 0.00032 0.00000 0.01372 0.01365 0.02781 Item Value Threshold Converged? Maximum Force 0.079365 0.000450 NO RMS Force 0.010089 0.000300 NO Maximum Displacement 0.167608 0.001800 NO RMS Displacement 0.032356 0.001200 NO Predicted change in Energy= 4.053564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.355097 0.015017 0.022674 2 6 0 1.572208 -1.107428 -0.267515 3 6 0 1.643912 1.172011 -0.336843 4 8 0 2.203816 2.229397 -0.095188 5 8 0 2.060303 -2.188880 0.019097 6 6 0 0.334518 0.807866 -0.954337 7 1 0 0.187428 1.245888 -1.959486 8 6 0 0.269861 -0.692073 -0.896629 9 1 0 0.127697 -1.169045 -1.892216 10 6 0 -1.391910 1.289726 0.308385 11 1 0 -1.321826 2.392370 0.299980 12 6 0 -1.238148 -1.316180 0.216358 13 1 0 -1.163698 -2.426191 0.217219 14 6 0 -2.567427 0.713608 -0.438144 15 1 0 -3.507373 1.047856 0.075642 16 1 0 -2.593558 1.117699 -1.482904 17 6 0 -2.495216 -0.811382 -0.471028 18 1 0 -3.388929 -1.243812 0.049586 19 1 0 -2.509728 -1.178963 -1.529004 20 6 0 -1.177497 0.636749 1.600957 21 1 0 -1.062689 1.241311 2.508027 22 6 0 -1.108016 -0.712349 1.558417 23 1 0 -0.953513 -1.358128 2.430394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398931 0.000000 3 C 1.404874 2.281620 0.000000 4 O 2.222668 3.400445 1.220637 0.000000 5 O 2.223528 1.220623 3.405240 4.422084 0.000000 6 C 2.380315 2.381586 1.492787 2.500633 3.592547 7 H 3.184775 3.212239 2.181690 2.916971 4.384071 8 C 2.386065 1.504796 2.382475 3.594089 2.506924 9 H 3.167036 2.174870 3.193530 4.369094 2.903127 10 C 3.968195 3.855386 3.105864 3.738328 4.909395 11 H 4.387308 4.576688 3.269622 3.551461 5.701364 12 C 3.836797 2.859337 3.847518 4.951292 3.417644 13 H 4.287104 3.075595 4.597468 5.754324 3.238788 14 C 4.993158 4.525689 4.237425 5.017967 5.481732 15 H 5.952992 5.528576 5.169264 5.834629 6.440394 16 H 5.288843 4.876676 4.390052 5.116290 5.903210 17 C 4.944918 4.083258 4.591757 5.609679 4.784399 18 H 5.880409 4.973131 5.595983 6.585054 5.530661 19 H 5.244027 4.273017 4.919456 5.990847 4.929679 20 C 3.918769 3.754227 3.464380 4.104475 4.579280 21 H 4.400231 4.490310 3.927312 4.292213 5.264414 22 C 3.857554 3.267066 3.836136 4.728267 3.819411 23 H 4.316195 3.704163 4.561340 5.405332 3.948112 6 7 8 9 10 6 C 0.000000 7 H 1.106265 0.000000 8 C 1.502440 2.211821 0.000000 9 H 2.197855 2.416608 1.113061 0.000000 10 C 2.192535 2.763959 2.853256 3.632823 0.000000 11 H 2.612937 2.949145 3.671394 4.426118 1.104901 12 C 2.890567 3.651131 1.975435 2.516598 2.612061 13 H 3.751842 4.477471 2.510561 2.774497 3.724034 14 C 2.949004 3.191712 3.199429 3.594774 1.507003 15 H 3.984793 4.222856 4.270850 4.690507 2.141928 16 H 2.991489 2.824437 3.437755 3.577983 2.163855 17 C 3.295898 3.693838 2.800182 3.004558 2.497884 18 H 4.368215 4.798469 3.819226 4.017816 3.236337 19 H 3.516741 3.652378 2.891898 2.662336 3.274132 20 C 2.974054 3.861454 3.177822 4.143269 1.463932 21 H 3.758726 4.639125 4.135861 5.156449 2.224669 22 C 3.271986 4.229481 2.815353 3.693566 2.377284 23 H 4.219828 5.230075 3.606848 4.459789 3.421439 11 12 13 14 15 11 H 0.000000 12 C 3.710437 0.000000 13 H 4.821865 1.112505 0.000000 14 C 2.216888 2.513045 3.501184 0.000000 15 H 2.575783 3.279917 4.193073 1.122140 0.000000 16 H 2.533923 3.263188 4.182592 1.120489 1.808038 17 C 3.497903 1.519059 2.203232 1.527052 2.186339 18 H 4.190159 2.158451 2.525426 2.178128 2.294875 19 H 4.184580 2.163801 2.533115 2.185206 2.920430 20 C 2.189881 2.394729 3.361030 2.468957 2.814946 21 H 2.503509 3.438502 4.325341 3.350020 3.454041 22 C 3.356882 1.477386 2.176963 2.854731 3.324734 23 H 4.329036 2.232651 2.466390 3.889128 4.225614 16 17 18 19 20 16 H 0.000000 17 C 2.180577 0.000000 18 H 2.925385 1.121053 0.000000 19 H 2.298654 1.120107 1.808079 0.000000 20 C 3.427352 2.850718 3.291458 3.855944 0.000000 21 H 4.276256 3.891073 4.198948 4.924354 1.096107 22 C 3.847797 2.460240 2.785963 3.422674 1.351555 23 H 4.912572 3.330770 3.407721 4.258020 2.172019 21 22 23 21 H 0.000000 22 C 2.172694 0.000000 23 H 2.602888 1.096013 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 -2.344448 0.086370 0.228456 2 6 0 -1.545766 1.166873 -0.160941 3 6 0 -1.715590 -1.108418 -0.159733 4 8 0 -2.294054 -2.134668 0.159869 5 8 0 -1.962168 2.274885 0.137119 6 6 0 -0.452828 -0.815803 -0.900153 7 1 0 -0.413834 -1.284058 -1.901672 8 6 0 -0.322612 0.680952 -0.890452 9 1 0 -0.250624 1.127025 -1.907675 10 6 0 1.358419 -1.340254 0.218571 11 1 0 1.243283 -2.438764 0.247298 12 6 0 1.302685 1.266833 0.067408 13 1 0 1.273608 2.378705 0.043696 14 6 0 2.485019 -0.833332 -0.644482 15 1 0 3.452741 -1.194910 -0.206334 16 1 0 2.401477 -1.263483 -1.675737 17 6 0 2.471960 0.692098 -0.713629 18 1 0 3.425318 1.098415 -0.286109 19 1 0 2.406916 1.032859 -1.778659 20 6 0 1.286764 -0.647426 1.506186 21 1 0 1.228939 -1.224261 2.436438 22 6 0 1.268440 0.701973 1.432116 23 1 0 1.218599 1.374808 2.295860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654837 0.7423841 0.5871854 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 458.9632786845 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001322 0.001824 -0.002221 Ang= 0.36 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) = -0.322234743851E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000204690 0.000112974 0.001150301 2 6 -0.011091645 -0.000836795 0.002915595 3 6 -0.012473464 0.002691555 0.004030716 4 8 0.000911573 0.000845282 -0.000316794 5 8 0.000879428 -0.000951929 0.000014116 6 6 -0.039550311 -0.018229797 0.031028239 7 1 -0.010510903 0.005357717 0.010145657 8 6 -0.033901655 -0.002875051 0.024659406 9 1 -0.008425282 -0.003138343 0.008927709 10 6 0.026493346 0.004316331 -0.015824864 11 1 0.004396076 -0.002402729 -0.003905286 12 6 0.027588596 0.010833086 -0.017502281 13 1 0.006773804 0.005135760 -0.005566194 14 6 0.016385619 -0.003436888 -0.005291543 15 1 0.000148388 0.000232157 0.000262265 16 1 0.000171662 0.000307465 0.000040390 17 6 0.014286989 0.002673519 -0.003973583 18 1 0.000474507 -0.000834761 0.000319617 19 1 -0.000183677 0.000510036 -0.000192943 20 6 0.007634894 0.001879810 -0.015867182 21 1 0.001351975 0.000315793 -0.000277992 22 6 0.006999727 -0.002467447 -0.014596679 23 1 0.001845045 -0.000037747 -0.000178672 ------------------------------------------------------------------- Cartesian Forces: Max 0.039550311 RMS 0.011272109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071970361 RMS 0.008850827 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 --- -0.02720 -0.00478 0.00174 0.00246 0.00694 Eigenvalues --- 0.01004 0.01149 0.01408 0.01692 0.02052 Eigenvalues --- 0.02303 0.02521 0.02972 0.03056 0.03241 Eigenvalues --- 0.03452 0.03598 0.03675 0.03737 0.03771 Eigenvalues --- 0.04077 0.04224 0.04344 0.04549 0.05147 Eigenvalues --- 0.05594 0.06192 0.06887 0.07111 0.07264 Eigenvalues --- 0.08562 0.09712 0.10221 0.10424 0.10992 Eigenvalues --- 0.13926 0.15830 0.16476 0.17477 0.20225 Eigenvalues --- 0.28000 0.29127 0.29695 0.30027 0.30547 Eigenvalues --- 0.32352 0.32398 0.32464 0.33103 0.33520 Eigenvalues --- 0.34026 0.34226 0.36282 0.36844 0.37940 Eigenvalues --- 0.38283 0.39151 0.41581 0.45838 0.56839 Eigenvalues --- 0.69741 1.18839 1.19674 Eigenvectors required to have negative eigenvalues: R11 R9 D73 D57 D20 1 -0.70480 -0.56935 -0.09027 0.08645 -0.08078 D18 A20 D72 D65 D6 1 0.07942 0.07908 -0.07660 0.07481 -0.07478 RFO step: Lambda0=6.516242249D-02 Lambda=-5.42853090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.03620160 RMS(Int)= 0.00314037 Iteration 2 RMS(Cart)= 0.00484299 RMS(Int)= 0.00062597 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00062595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64360 -0.00068 0.00000 0.00609 0.00600 2.64960 R2 2.65483 -0.00016 0.00000 0.00041 0.00004 2.65487 R3 2.30664 0.00120 0.00000 0.00062 0.00062 2.30726 R4 2.84365 -0.00728 0.00000 -0.01553 -0.01523 2.82843 R5 2.30667 0.00109 0.00000 0.00061 0.00061 2.30728 R6 2.82096 -0.00698 0.00000 -0.00238 -0.00253 2.81843 R7 2.09054 -0.00570 0.00000 -0.00553 -0.00553 2.08501 R8 2.83920 -0.01016 0.00000 -0.03749 -0.03774 2.80146 R9 4.14329 -0.06979 0.00000 -0.05415 -0.05421 4.08908 R10 2.10338 -0.00556 0.00000 -0.01278 -0.01278 2.09060 R11 3.73303 -0.07197 0.00000 0.23845 0.23823 3.97126 R12 2.08796 -0.00209 0.00000 0.00005 0.00005 2.08801 R13 2.84782 -0.00966 0.00000 -0.01038 -0.01077 2.83705 R14 2.76643 -0.01276 0.00000 -0.01947 -0.01978 2.74665 R15 2.10233 -0.00468 0.00000 -0.01000 -0.01000 2.09233 R16 2.87061 -0.00990 0.00000 -0.02539 -0.02493 2.84568 R17 2.79186 -0.01197 0.00000 -0.03421 -0.03352 2.75834 R18 2.12054 0.00006 0.00000 0.00163 0.00163 2.12217 R19 2.11742 0.00007 0.00000 0.00086 0.00086 2.11828 R20 2.88571 -0.00081 0.00000 -0.00051 -0.00041 2.88530 R21 2.11848 0.00009 0.00000 0.00274 0.00274 2.12123 R22 2.11669 0.00002 0.00000 0.00134 0.00134 2.11803 R23 2.07134 0.00009 0.00000 0.00220 0.00220 2.07354 R24 2.55407 0.00332 0.00000 0.00704 0.00747 2.56154 R25 2.07116 0.00014 0.00000 0.00257 0.00257 2.07373 A1 1.90118 -0.00213 0.00000 -0.00497 -0.00520 1.89598 A2 2.02460 0.00043 0.00000 -0.00214 -0.00242 2.02218 A3 1.92794 -0.00149 0.00000 -0.00615 -0.00567 1.92227 A4 2.33062 0.00107 0.00000 0.00839 0.00811 2.33873 A5 2.01589 -0.00020 0.00000 0.00159 0.00167 2.01756 A6 1.92730 0.00001 0.00000 -0.00329 -0.00348 1.92382 A7 2.33998 0.00018 0.00000 0.00174 0.00183 2.34181 A8 1.97783 0.00511 0.00000 0.02620 0.02446 2.00229 A9 1.83940 0.00048 0.00000 0.00200 0.00260 1.84200 A10 1.98104 -0.00786 0.00000 -0.03824 -0.03845 1.94259 A11 2.00917 0.00057 0.00000 0.02092 0.02112 2.03028 A12 1.90876 -0.00635 0.00000 -0.04548 -0.04576 1.86299 A13 1.73493 0.00825 0.00000 0.03616 0.03610 1.77104 A14 1.82800 0.00314 0.00000 0.01264 0.01189 1.83989 A15 1.94573 0.00363 0.00000 0.03801 0.03617 1.98190 A16 1.91551 -0.00708 0.00000 -0.02449 -0.02440 1.89111 A17 1.98117 0.00162 0.00000 0.04265 0.04117 2.02234 A18 1.94970 0.00225 0.00000 -0.03176 -0.03230 1.91740 A19 1.84529 -0.00378 0.00000 -0.03777 -0.03652 1.80878 A20 1.73655 0.00442 0.00000 -0.02639 -0.02677 1.70978 A21 1.81821 -0.00869 0.00000 -0.01404 -0.01346 1.80475 A22 1.87041 -0.00792 0.00000 -0.01005 -0.00950 1.86091 A23 2.01221 0.00059 0.00000 0.00521 0.00491 2.01712 A24 2.02925 0.00055 0.00000 0.00884 0.00881 2.03806 A25 1.96180 0.00779 0.00000 0.02362 0.02223 1.98403 A26 1.83856 -0.00036 0.00000 -0.02186 -0.02091 1.81765 A27 1.84604 -0.00607 0.00000 -0.05259 -0.05178 1.79427 A28 1.89171 -0.00557 0.00000 -0.05073 -0.05006 1.84165 A29 1.96849 0.00188 0.00000 0.03241 0.02960 1.99809 A30 1.98362 0.00155 0.00000 0.03490 0.03214 2.01577 A31 1.92637 0.00707 0.00000 0.04273 0.04003 1.96640 A32 1.88883 -0.00087 0.00000 -0.00144 -0.00136 1.88747 A33 1.92007 0.00029 0.00000 -0.00319 -0.00295 1.91712 A34 1.93431 0.00024 0.00000 0.01194 0.01139 1.94570 A35 1.87545 0.00009 0.00000 -0.00176 -0.00186 1.87359 A36 1.92510 0.00035 0.00000 -0.00586 -0.00581 1.91928 A37 1.91896 -0.00011 0.00000 -0.00019 0.00006 1.91903 A38 1.94040 -0.00001 0.00000 0.00677 0.00713 1.94754 A39 1.89799 -0.00025 0.00000 -0.00473 -0.00473 1.89326 A40 1.90612 -0.00003 0.00000 0.00484 0.00463 1.91075 A41 1.91507 0.00018 0.00000 -0.00001 -0.00021 1.91487 A42 1.92565 0.00006 0.00000 -0.00426 -0.00430 1.92134 A43 1.87730 0.00004 0.00000 -0.00293 -0.00288 1.87442 A44 2.09439 -0.00018 0.00000 0.00014 0.00040 2.09479 A45 2.00973 -0.00017 0.00000 0.01190 0.01132 2.02105 A46 2.17878 0.00034 0.00000 -0.01236 -0.01211 2.16666 A47 2.01755 0.00021 0.00000 0.00882 0.00916 2.02670 A48 2.08784 -0.00021 0.00000 0.00318 0.00291 2.09075 A49 2.17772 0.00000 0.00000 -0.01224 -0.01248 2.16523 D1 -3.11886 0.00082 0.00000 0.01564 0.01589 -3.10297 D2 0.02979 0.00017 0.00000 0.00396 0.00426 0.03405 D3 3.10386 0.00056 0.00000 -0.00248 -0.00293 3.10094 D4 -0.04292 0.00020 0.00000 0.00318 0.00294 -0.03998 D5 -0.00535 -0.00051 0.00000 -0.00917 -0.00953 -0.01488 D6 2.14402 0.00555 0.00000 0.07256 0.07302 2.21705 D7 -2.10070 -0.00133 0.00000 0.03366 0.03392 -2.06678 D8 -3.13820 -0.00130 0.00000 -0.02358 -0.02400 3.12099 D9 -0.98883 0.00476 0.00000 0.05815 0.05856 -0.93027 D10 1.04964 -0.00212 0.00000 0.01925 0.01945 1.06909 D11 -2.17339 -0.00494 0.00000 -0.05422 -0.05520 -2.22859 D12 0.03852 -0.00047 0.00000 -0.00862 -0.00858 0.02994 D13 1.91876 0.00609 0.00000 0.01846 0.01829 1.93705 D14 0.96169 -0.00539 0.00000 -0.04711 -0.04784 0.91386 D15 -3.10959 -0.00091 0.00000 -0.00151 -0.00122 -3.11080 D16 -1.22934 0.00565 0.00000 0.02557 0.02565 -1.20369 D17 -0.01932 0.00054 0.00000 0.01028 0.01052 -0.00880 D18 -2.14564 -0.00700 0.00000 -0.06992 -0.07055 -2.21618 D19 2.05306 -0.00487 0.00000 -0.02788 -0.02780 2.02526 D20 2.17331 0.00791 0.00000 0.05984 0.05987 2.23317 D21 0.04699 0.00037 0.00000 -0.02036 -0.02120 0.02579 D22 -2.03749 0.00250 0.00000 0.02168 0.02155 -2.01595 D23 -2.07363 0.00566 0.00000 0.03687 0.03711 -2.03653 D24 2.08324 -0.00189 0.00000 -0.04333 -0.04396 2.03927 D25 -0.00125 0.00025 0.00000 -0.00129 -0.00121 -0.00246 D26 1.15933 -0.00232 0.00000 -0.00444 -0.00385 1.15549 D27 -3.04209 -0.00288 0.00000 -0.01359 -0.01256 -3.05465 D28 -0.95985 -0.00194 0.00000 0.00183 0.00186 -0.95798 D29 -1.06808 0.00216 0.00000 0.02753 0.02658 -1.04150 D30 1.01368 0.00159 0.00000 0.01838 0.01787 1.03156 D31 3.09593 0.00254 0.00000 0.03379 0.03230 3.12822 D32 3.10417 -0.00012 0.00000 0.00376 0.00386 3.10803 D33 -1.09725 -0.00068 0.00000 -0.00539 -0.00486 -1.10211 D34 0.98499 0.00026 0.00000 0.01003 0.00957 0.99456 D35 -1.08592 0.00099 0.00000 -0.01577 -0.01545 -1.10136 D36 3.10887 0.00190 0.00000 -0.01725 -0.01630 3.09258 D37 1.04302 -0.00034 0.00000 -0.01383 -0.01421 1.02880 D38 -3.10548 0.00016 0.00000 0.00252 0.00249 -3.10300 D39 1.08931 0.00107 0.00000 0.00105 0.00164 1.09094 D40 -0.97655 -0.00117 0.00000 0.00446 0.00372 -0.97283 D41 1.01466 -0.00068 0.00000 -0.00561 -0.00571 1.00895 D42 -1.07374 0.00023 0.00000 -0.00709 -0.00656 -1.08030 D43 -3.13959 -0.00201 0.00000 -0.00367 -0.00448 3.13911 D44 -3.00335 -0.00381 0.00000 0.03220 0.03224 -2.97110 D45 -0.95906 -0.00405 0.00000 0.02748 0.02760 -0.93146 D46 1.16684 -0.00384 0.00000 0.03303 0.03329 1.20013 D47 -1.11991 -0.00337 0.00000 -0.00494 -0.00500 -1.12491 D48 0.92437 -0.00360 0.00000 -0.00967 -0.00964 0.91473 D49 3.05028 -0.00339 0.00000 -0.00412 -0.00395 3.04632 D50 1.26079 0.00685 0.00000 0.04092 0.04088 1.30167 D51 -2.97812 0.00662 0.00000 0.03619 0.03624 -2.94188 D52 -0.85221 0.00683 0.00000 0.04174 0.04193 -0.81028 D53 2.03136 0.00339 0.00000 -0.05155 -0.05158 1.97978 D54 -1.08554 0.00354 0.00000 -0.03775 -0.03805 -1.12359 D55 0.10829 0.00275 0.00000 -0.01727 -0.01720 0.09110 D56 -3.00861 0.00291 0.00000 -0.00346 -0.00366 -3.01227 D57 -2.26451 -0.00764 0.00000 -0.06202 -0.06196 -2.32647 D58 0.90177 -0.00748 0.00000 -0.04822 -0.04843 0.85335 D59 -1.15135 0.00060 0.00000 0.01097 0.01102 -1.14033 D60 3.02152 0.00054 0.00000 0.00982 0.00991 3.03143 D61 0.97757 0.00065 0.00000 0.01330 0.01345 0.99102 D62 3.13108 0.00366 0.00000 0.05190 0.05245 -3.09966 D63 1.02077 0.00360 0.00000 0.05076 0.05134 1.07211 D64 -1.02318 0.00372 0.00000 0.05424 0.05488 -0.96830 D65 0.89128 -0.00580 0.00000 -0.05679 -0.05774 0.83354 D66 -1.21903 -0.00586 0.00000 -0.05794 -0.05885 -1.27788 D67 3.02021 -0.00575 0.00000 -0.05446 -0.05531 2.96490 D68 1.09150 -0.00026 0.00000 -0.01332 -0.01330 1.07820 D69 -2.03709 0.00011 0.00000 0.00600 0.00614 -2.03094 D70 3.12903 -0.00345 0.00000 -0.05315 -0.05388 3.07515 D71 0.00045 -0.00308 0.00000 -0.03384 -0.03444 -0.03399 D72 -0.92264 0.00633 0.00000 0.05526 0.05618 -0.86646 D73 2.23196 0.00670 0.00000 0.07457 0.07562 2.30758 D74 -0.03274 -0.00075 0.00000 0.01458 0.01429 -0.01844 D75 2.06751 -0.00095 0.00000 0.01301 0.01283 2.08034 D76 -2.15027 -0.00075 0.00000 0.00681 0.00659 -2.14369 D77 -2.12418 -0.00004 0.00000 0.01248 0.01246 -2.11172 D78 -0.02394 -0.00024 0.00000 0.01092 0.01100 -0.01293 D79 2.04147 -0.00005 0.00000 0.00472 0.00476 2.04623 D80 2.09381 -0.00030 0.00000 0.01835 0.01824 2.11205 D81 -2.08913 -0.00050 0.00000 0.01678 0.01678 -2.07235 D82 -0.02372 -0.00030 0.00000 0.01059 0.01053 -0.01319 D83 0.01552 0.00050 0.00000 -0.00810 -0.00768 0.00784 D84 -3.13983 0.00011 0.00000 -0.02840 -0.02791 3.11545 D85 -3.10002 0.00067 0.00000 0.00624 0.00626 -3.09376 D86 0.02781 0.00028 0.00000 -0.01406 -0.01397 0.01384 Item Value Threshold Converged? Maximum Force 0.071970 0.000450 NO RMS Force 0.008851 0.000300 NO Maximum Displacement 0.190134 0.001800 NO RMS Displacement 0.036981 0.001200 NO Predicted change in Energy= 2.338971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.332250 0.037110 0.050843 2 6 0 1.574881 -1.095250 -0.280916 3 6 0 1.604159 1.184400 -0.306004 4 8 0 2.131363 2.250639 -0.030447 5 8 0 2.069726 -2.171919 0.013413 6 6 0 0.318987 0.797858 -0.956646 7 1 0 0.134242 1.276132 -1.933623 8 6 0 0.292776 -0.684216 -0.934738 9 1 0 0.114802 -1.178325 -1.908433 10 6 0 -1.374635 1.276929 0.302074 11 1 0 -1.279071 2.377383 0.274974 12 6 0 -1.302577 -1.352441 0.258836 13 1 0 -1.209160 -2.455585 0.242453 14 6 0 -2.541244 0.708958 -0.453139 15 1 0 -3.484666 1.068254 0.038790 16 1 0 -2.541778 1.100764 -1.503382 17 6 0 -2.508933 -0.817475 -0.466526 18 1 0 -3.430900 -1.220102 0.031355 19 1 0 -2.507118 -1.193177 -1.522493 20 6 0 -1.137399 0.630485 1.582066 21 1 0 -0.962074 1.237182 2.479389 22 6 0 -1.105321 -0.724490 1.561658 23 1 0 -0.912998 -1.348044 2.443938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402109 0.000000 3 C 1.404896 2.279976 0.000000 4 O 2.224112 3.401085 1.220959 0.000000 5 O 2.224888 1.220949 3.403477 4.423204 0.000000 6 C 2.376341 2.370177 1.491447 2.500625 3.581295 7 H 3.210065 3.229602 2.195043 2.925788 4.407505 8 C 2.377212 1.496739 2.367859 3.579318 2.503957 9 H 3.198925 2.188046 3.220005 4.398994 2.915896 10 C 3.916792 3.829719 3.041633 3.653861 4.882775 11 H 4.309147 4.529154 3.173918 3.426427 5.654998 12 C 3.896932 2.938919 3.899195 4.985761 3.479110 13 H 4.334954 3.142501 4.633040 5.777726 3.299094 14 C 4.945333 4.497478 4.175171 4.938492 5.456937 15 H 5.907615 5.511985 5.101815 5.739566 6.430446 16 H 5.225239 4.823254 4.316190 5.032892 5.854664 17 C 4.943181 4.097457 4.577204 5.579950 4.798852 18 H 5.898717 5.017066 5.589925 6.556572 5.582398 19 H 5.235311 4.267766 4.902583 5.966706 4.925896 20 C 3.838646 3.715552 3.374578 3.988722 4.538699 21 H 4.265041 4.415389 3.787711 4.110441 5.186021 22 C 3.831382 3.273534 3.804380 4.675716 3.817465 23 H 4.263472 3.698416 4.506832 5.323649 3.934827 6 7 8 9 10 6 C 0.000000 7 H 1.103341 0.000000 8 C 1.482468 2.205871 0.000000 9 H 2.202928 2.454663 1.106300 0.000000 10 C 2.163848 2.697230 2.855880 3.623953 0.000000 11 H 2.562338 2.843960 3.647944 4.399228 1.104929 12 C 2.954768 3.712239 2.101498 2.595445 2.630712 13 H 3.789191 4.523908 2.603717 2.830297 3.736656 14 C 2.905571 3.109942 3.194454 3.568515 1.501304 15 H 3.941039 4.126756 4.276445 4.668508 2.136609 16 H 2.928250 2.716053 3.397677 3.523596 2.157064 17 C 3.293426 3.677218 2.843687 3.015509 2.502779 18 H 4.371495 4.775202 3.884105 4.041847 3.246025 19 H 3.503038 3.639134 2.905840 2.650214 3.273070 20 C 2.931576 3.793943 3.179331 4.125941 1.453462 21 H 3.693299 4.547317 4.113719 5.123213 2.216413 22 C 3.269259 4.213786 2.861519 3.706237 2.380075 23 H 4.205551 5.210187 3.648289 4.475300 3.419236 11 12 13 14 15 11 H 0.000000 12 C 3.729933 0.000000 13 H 4.833583 1.107213 0.000000 14 C 2.215146 2.508101 3.503231 0.000000 15 H 2.575704 3.266451 4.199625 1.123002 0.000000 16 H 2.527199 3.264850 4.179884 1.120947 1.807868 17 C 3.502785 1.505867 2.208046 1.526833 2.182515 18 H 4.199003 2.144533 2.550903 2.178875 2.289000 19 H 4.181852 2.156251 2.528519 2.182384 2.916723 20 C 2.186370 2.389606 3.365047 2.473661 2.843063 21 H 2.501997 3.428257 4.324518 3.372316 3.514047 22 C 3.362642 1.459650 2.178938 2.859380 3.345795 23 H 4.326340 2.219564 2.482115 3.908388 4.270446 16 17 18 19 20 16 H 0.000000 17 C 2.180777 0.000000 18 H 2.921023 1.122505 0.000000 19 H 2.294282 1.120814 1.807911 0.000000 20 C 3.422489 2.859095 3.330094 3.852293 0.000000 21 H 4.286786 3.910601 4.257489 4.930402 1.097273 22 C 3.845702 2.468259 2.827680 3.420042 1.355508 23 H 4.922491 3.361445 3.489521 4.277591 2.169736 21 22 23 21 H 0.000000 22 C 2.170462 0.000000 23 H 2.585934 1.097372 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 -2.329664 0.086702 0.227566 2 6 0 -1.544782 1.173049 -0.184404 3 6 0 -1.691228 -1.102121 -0.163368 4 8 0 -2.248097 -2.135249 0.173212 5 8 0 -1.959555 2.278295 0.127224 6 6 0 -0.443980 -0.792736 -0.920380 7 1 0 -0.361956 -1.294680 -1.899505 8 6 0 -0.341180 0.686138 -0.929042 9 1 0 -0.216454 1.155554 -1.923020 10 6 0 1.317989 -1.340035 0.210181 11 1 0 1.165035 -2.434325 0.211801 12 6 0 1.375805 1.288573 0.122303 13 1 0 1.337298 2.394706 0.092157 14 6 0 2.448062 -0.844911 -0.645214 15 1 0 3.408239 -1.245242 -0.222215 16 1 0 2.345240 -1.252053 -1.684533 17 6 0 2.492037 0.680762 -0.685303 18 1 0 3.469865 1.042444 -0.269303 19 1 0 2.425241 1.040040 -1.744870 20 6 0 1.216318 -0.662859 1.492229 21 1 0 1.082460 -1.245991 2.412036 22 6 0 1.251293 0.691489 1.448412 23 1 0 1.161542 1.337462 2.330960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595472 0.7509637 0.5927379 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 459.4883527070 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002076 0.003281 0.002102 Ang= -0.51 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) = -0.303488953195E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9994 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 -0.000359696 0.000419145 0.001175240 2 6 -0.009054307 -0.001914085 0.003936411 3 6 -0.008926265 0.003074974 0.004723191 4 8 0.000585768 0.000577668 -0.000626110 5 8 0.000847627 -0.000676200 -0.000527026 6 6 -0.035583395 -0.014482517 0.026942858 7 1 -0.009373882 0.005044110 0.008769793 8 6 -0.028000058 -0.002999837 0.020179580 9 1 -0.008534565 -0.003700378 0.007860954 10 6 0.027426348 0.004903578 -0.015653121 11 1 0.002617927 -0.001997592 -0.002689067 12 6 0.024348971 0.009347795 -0.013006401 13 1 0.006399844 0.003612808 -0.005414255 14 6 0.011827842 -0.003336740 -0.005106540 15 1 0.000126016 0.000219237 0.000056515 16 1 0.000053635 0.000092708 -0.000057380 17 6 0.010877856 0.002922253 -0.004858371 18 1 0.000222918 -0.000522696 0.000101853 19 1 -0.000154701 0.000214226 -0.000181505 20 6 0.005617201 0.003509276 -0.012577455 21 1 0.001735394 0.000113705 -0.000493501 22 6 0.005190729 -0.004483685 -0.012132482 23 1 0.002108793 0.000062247 -0.000423182 ------------------------------------------------------------------- Cartesian Forces: Max 0.035583395 RMS 0.009825864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061766096 RMS 0.007593515 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 --- -0.03512 -0.00264 0.00175 0.00247 0.00706 Eigenvalues --- 0.01004 0.01150 0.01427 0.01697 0.02057 Eigenvalues --- 0.02302 0.02524 0.02972 0.03058 0.03207 Eigenvalues --- 0.03441 0.03556 0.03672 0.03730 0.03765 Eigenvalues --- 0.04086 0.04215 0.04336 0.04550 0.05143 Eigenvalues --- 0.05581 0.06095 0.06878 0.07110 0.07261 Eigenvalues --- 0.08483 0.09668 0.10215 0.10412 0.10967 Eigenvalues --- 0.13912 0.15795 0.16454 0.17448 0.20175 Eigenvalues --- 0.27990 0.29109 0.29657 0.30026 0.30508 Eigenvalues --- 0.32352 0.32397 0.32460 0.33096 0.33519 Eigenvalues --- 0.33992 0.34220 0.36275 0.36843 0.37925 Eigenvalues --- 0.38281 0.39134 0.41575 0.45821 0.56829 Eigenvalues --- 0.69624 1.18839 1.19672 Eigenvectors required to have negative eigenvalues: R11 R9 D73 D18 D57 1 -0.70335 -0.53948 -0.10124 0.09792 0.09104 D20 D72 D6 D65 D58 1 -0.08906 -0.08862 -0.08777 0.08773 0.08190 RFO step: Lambda0=4.878332693D-02 Lambda=-4.85991973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03874063 RMS(Int)= 0.00239818 Iteration 2 RMS(Cart)= 0.00358711 RMS(Int)= 0.00069117 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00069116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64960 0.00020 0.00000 0.00795 0.00785 2.65745 R2 2.65487 0.00006 0.00000 -0.00112 -0.00154 2.65333 R3 2.30726 0.00081 0.00000 0.00009 0.00009 2.30735 R4 2.82843 -0.00493 0.00000 -0.01459 -0.01426 2.81417 R5 2.30728 0.00062 0.00000 -0.00003 -0.00003 2.30725 R6 2.81843 -0.00421 0.00000 0.00218 0.00202 2.82045 R7 2.08501 -0.00401 0.00000 -0.00418 -0.00418 2.08083 R8 2.80146 -0.00698 0.00000 -0.03722 -0.03750 2.76396 R9 4.08908 -0.06107 0.00000 -0.08829 -0.08830 4.00078 R10 2.09060 -0.00389 0.00000 -0.01175 -0.01175 2.07886 R11 3.97126 -0.06177 0.00000 0.22671 0.22639 4.19765 R12 2.08801 -0.00170 0.00000 -0.00010 -0.00010 2.08792 R13 2.83705 -0.00574 0.00000 -0.00394 -0.00440 2.83266 R14 2.74665 -0.01000 0.00000 -0.02085 -0.02115 2.72549 R15 2.09233 -0.00298 0.00000 -0.00828 -0.00828 2.08405 R16 2.84568 -0.00552 0.00000 -0.01659 -0.01603 2.82965 R17 2.75834 -0.00969 0.00000 -0.03765 -0.03694 2.72139 R18 2.12217 -0.00001 0.00000 0.00094 0.00094 2.12311 R19 2.11828 0.00009 0.00000 0.00031 0.00031 2.11859 R20 2.88530 -0.00024 0.00000 -0.00007 0.00007 2.88537 R21 2.12123 0.00005 0.00000 0.00243 0.00243 2.12366 R22 2.11803 0.00010 0.00000 0.00088 0.00088 2.11891 R23 2.07354 -0.00006 0.00000 0.00153 0.00153 2.07508 R24 2.56154 0.00496 0.00000 0.01231 0.01276 2.57430 R25 2.07373 -0.00001 0.00000 0.00204 0.00204 2.07578 A1 1.89598 -0.00123 0.00000 -0.00343 -0.00370 1.89229 A2 2.02218 0.00045 0.00000 -0.00232 -0.00261 2.01957 A3 1.92227 -0.00128 0.00000 -0.00680 -0.00627 1.91600 A4 2.33873 0.00083 0.00000 0.00908 0.00880 2.34753 A5 2.01756 0.00024 0.00000 0.00454 0.00462 2.02218 A6 1.92382 -0.00033 0.00000 -0.00504 -0.00522 1.91860 A7 2.34181 0.00009 0.00000 0.00050 0.00059 2.34240 A8 2.00229 0.00396 0.00000 0.02391 0.02205 2.02434 A9 1.84200 0.00048 0.00000 0.00237 0.00303 1.84503 A10 1.94259 -0.00679 0.00000 -0.03772 -0.03787 1.90472 A11 2.03028 0.00082 0.00000 0.02092 0.02108 2.05136 A12 1.86299 -0.00594 0.00000 -0.04842 -0.04862 1.81437 A13 1.77104 0.00736 0.00000 0.03763 0.03748 1.80851 A14 1.83989 0.00236 0.00000 0.01266 0.01181 1.85170 A15 1.98190 0.00305 0.00000 0.03943 0.03705 2.01895 A16 1.89111 -0.00593 0.00000 -0.02579 -0.02558 1.86553 A17 2.02234 0.00161 0.00000 0.04342 0.04143 2.06377 A18 1.91740 0.00184 0.00000 -0.03057 -0.03113 1.88627 A19 1.80878 -0.00363 0.00000 -0.04680 -0.04533 1.76344 A20 1.70978 0.00409 0.00000 -0.01728 -0.01775 1.69203 A21 1.80475 -0.00715 0.00000 -0.01301 -0.01251 1.79224 A22 1.86091 -0.00650 0.00000 -0.00719 -0.00652 1.85439 A23 2.01712 0.00018 0.00000 0.00129 0.00134 2.01846 A24 2.03806 0.00027 0.00000 0.00357 0.00381 2.04187 A25 1.98403 0.00616 0.00000 0.02110 0.01970 2.00373 A26 1.81765 -0.00022 0.00000 -0.02079 -0.01991 1.79774 A27 1.79427 -0.00530 0.00000 -0.05887 -0.05796 1.73631 A28 1.84165 -0.00461 0.00000 -0.05100 -0.05026 1.79139 A29 1.99809 0.00131 0.00000 0.02804 0.02482 2.02291 A30 2.01577 0.00099 0.00000 0.03332 0.03043 2.04619 A31 1.96640 0.00557 0.00000 0.04012 0.03697 2.00337 A32 1.88747 -0.00049 0.00000 -0.00237 -0.00232 1.88515 A33 1.91712 0.00025 0.00000 -0.00219 -0.00189 1.91523 A34 1.94570 0.00005 0.00000 0.00993 0.00932 1.95503 A35 1.87359 0.00001 0.00000 -0.00054 -0.00064 1.87295 A36 1.91928 0.00028 0.00000 -0.00592 -0.00584 1.91344 A37 1.91903 -0.00010 0.00000 0.00062 0.00088 1.91991 A38 1.94754 0.00008 0.00000 0.00767 0.00815 1.95569 A39 1.89326 -0.00016 0.00000 -0.00578 -0.00577 1.88750 A40 1.91075 -0.00003 0.00000 0.00302 0.00271 1.91346 A41 1.91487 0.00009 0.00000 -0.00221 -0.00246 1.91241 A42 1.92134 0.00003 0.00000 -0.00116 -0.00121 1.92014 A43 1.87442 -0.00002 0.00000 -0.00198 -0.00191 1.87251 A44 2.09479 -0.00006 0.00000 0.00073 0.00097 2.09576 A45 2.02105 -0.00026 0.00000 0.01169 0.01119 2.03224 A46 2.16666 0.00030 0.00000 -0.01280 -0.01257 2.15409 A47 2.02670 0.00012 0.00000 0.00926 0.00969 2.03640 A48 2.09075 -0.00014 0.00000 0.00376 0.00345 2.09420 A49 2.16523 0.00000 0.00000 -0.01356 -0.01383 2.15141 D1 -3.10297 0.00072 0.00000 0.01924 0.01952 -3.08344 D2 0.03405 0.00028 0.00000 0.01111 0.01144 0.04549 D3 3.10094 0.00041 0.00000 -0.00761 -0.00806 3.09287 D4 -0.03998 0.00012 0.00000 -0.00488 -0.00511 -0.04509 D5 -0.01488 -0.00060 0.00000 -0.01280 -0.01322 -0.02810 D6 2.21705 0.00539 0.00000 0.08008 0.08059 2.29763 D7 -2.06678 -0.00109 0.00000 0.02857 0.02884 -2.03794 D8 3.12099 -0.00116 0.00000 -0.02303 -0.02349 3.09750 D9 -0.93027 0.00484 0.00000 0.06985 0.07031 -0.85995 D10 1.06909 -0.00165 0.00000 0.01835 0.01857 1.08766 D11 -2.22859 -0.00486 0.00000 -0.05032 -0.05127 -2.27986 D12 0.02994 -0.00046 0.00000 -0.00299 -0.00297 0.02697 D13 1.93705 0.00537 0.00000 0.02548 0.02526 1.96231 D14 0.91386 -0.00522 0.00000 -0.04688 -0.04757 0.86629 D15 -3.11080 -0.00082 0.00000 0.00045 0.00074 -3.11007 D16 -1.20369 0.00501 0.00000 0.02892 0.02896 -1.17473 D17 -0.00880 0.00061 0.00000 0.00922 0.00950 0.00070 D18 -2.21618 -0.00644 0.00000 -0.08329 -0.08400 -2.30019 D19 2.02526 -0.00415 0.00000 -0.02904 -0.02890 1.99637 D20 2.23317 0.00695 0.00000 0.05901 0.05908 2.29226 D21 0.02579 -0.00010 0.00000 -0.03350 -0.03442 -0.00863 D22 -2.01595 0.00219 0.00000 0.02075 0.02068 -1.99526 D23 -2.03653 0.00489 0.00000 0.03442 0.03465 -2.00188 D24 2.03927 -0.00216 0.00000 -0.05809 -0.05886 1.98042 D25 -0.00246 0.00013 0.00000 -0.00384 -0.00375 -0.00622 D26 1.15549 -0.00176 0.00000 -0.00330 -0.00270 1.15279 D27 -3.05465 -0.00222 0.00000 -0.01173 -0.01067 -3.06531 D28 -0.95798 -0.00160 0.00000 0.00272 0.00277 -0.95521 D29 -1.04150 0.00185 0.00000 0.02513 0.02416 -1.01734 D30 1.03156 0.00140 0.00000 0.01670 0.01620 1.04775 D31 3.12822 0.00202 0.00000 0.03115 0.02963 -3.12533 D32 3.10803 -0.00007 0.00000 0.00411 0.00426 3.11229 D33 -1.10211 -0.00053 0.00000 -0.00432 -0.00370 -1.10581 D34 0.99456 0.00009 0.00000 0.01014 0.00973 1.00430 D35 -1.10136 0.00063 0.00000 -0.01211 -0.01183 -1.11319 D36 3.09258 0.00150 0.00000 -0.01004 -0.00909 3.08349 D37 1.02880 -0.00052 0.00000 -0.00825 -0.00884 1.01997 D38 -3.10300 0.00011 0.00000 0.00326 0.00331 -3.09969 D39 1.09094 0.00097 0.00000 0.00533 0.00605 1.09699 D40 -0.97283 -0.00104 0.00000 0.00712 0.00629 -0.96653 D41 1.00895 -0.00062 0.00000 -0.00374 -0.00380 1.00514 D42 -1.08030 0.00024 0.00000 -0.00166 -0.00106 -1.08136 D43 3.13911 -0.00177 0.00000 0.00012 -0.00082 3.13830 D44 -2.97110 -0.00333 0.00000 0.03211 0.03219 -2.93892 D45 -0.93146 -0.00346 0.00000 0.02891 0.02907 -0.90239 D46 1.20013 -0.00338 0.00000 0.03486 0.03520 1.23533 D47 -1.12491 -0.00249 0.00000 0.00498 0.00495 -1.11996 D48 0.91473 -0.00262 0.00000 0.00178 0.00184 0.91657 D49 3.04632 -0.00254 0.00000 0.00774 0.00796 3.05429 D50 1.30167 0.00578 0.00000 0.03851 0.03834 1.34001 D51 -2.94188 0.00565 0.00000 0.03530 0.03523 -2.90665 D52 -0.81028 0.00573 0.00000 0.04126 0.04135 -0.76893 D53 1.97978 0.00273 0.00000 -0.05010 -0.05008 1.92970 D54 -1.12359 0.00316 0.00000 -0.03926 -0.03955 -1.16314 D55 0.09110 0.00171 0.00000 -0.02623 -0.02623 0.06487 D56 -3.01227 0.00213 0.00000 -0.01539 -0.01569 -3.02797 D57 -2.32647 -0.00667 0.00000 -0.05932 -0.05914 -2.38561 D58 0.85335 -0.00625 0.00000 -0.04848 -0.04861 0.80474 D59 -1.14033 0.00074 0.00000 0.01221 0.01230 -1.12804 D60 3.03143 0.00068 0.00000 0.01397 0.01410 3.04552 D61 0.99102 0.00081 0.00000 0.01794 0.01814 1.00917 D62 -3.09966 0.00354 0.00000 0.05909 0.05951 -3.04014 D63 1.07211 0.00348 0.00000 0.06085 0.06131 1.13342 D64 -0.96830 0.00361 0.00000 0.06482 0.06536 -0.90294 D65 0.83354 -0.00518 0.00000 -0.06253 -0.06349 0.77005 D66 -1.27788 -0.00524 0.00000 -0.06077 -0.06169 -1.33957 D67 2.96490 -0.00512 0.00000 -0.05680 -0.05764 2.90725 D68 1.07820 -0.00057 0.00000 -0.01952 -0.01952 1.05868 D69 -2.03094 0.00007 0.00000 -0.00159 -0.00142 -2.03236 D70 3.07515 -0.00333 0.00000 -0.06074 -0.06152 3.01364 D71 -0.03399 -0.00269 0.00000 -0.04282 -0.04341 -0.07741 D72 -0.86646 0.00567 0.00000 0.05973 0.06061 -0.80585 D73 2.30758 0.00631 0.00000 0.07766 0.07872 2.38630 D74 -0.01844 -0.00042 0.00000 0.01793 0.01757 -0.00087 D75 2.08034 -0.00051 0.00000 0.01416 0.01394 2.09428 D76 -2.14369 -0.00046 0.00000 0.00971 0.00942 -2.13427 D77 -2.11172 -0.00003 0.00000 0.01841 0.01837 -2.09335 D78 -0.01293 -0.00011 0.00000 0.01465 0.01474 0.00181 D79 2.04623 -0.00006 0.00000 0.01020 0.01021 2.05644 D80 2.11205 -0.00014 0.00000 0.02228 0.02213 2.13419 D81 -2.07235 -0.00023 0.00000 0.01851 0.01850 -2.05385 D82 -0.01319 -0.00017 0.00000 0.01406 0.01398 0.00078 D83 0.00784 0.00036 0.00000 -0.00807 -0.00757 0.00028 D84 3.11545 -0.00031 0.00000 -0.02646 -0.02594 3.08950 D85 -3.09376 0.00082 0.00000 0.00290 0.00299 -3.09077 D86 0.01384 0.00014 0.00000 -0.01549 -0.01538 -0.00154 Item Value Threshold Converged? Maximum Force 0.061766 0.000450 NO RMS Force 0.007594 0.000300 NO Maximum Displacement 0.193853 0.001800 NO RMS Displacement 0.039238 0.001200 NO Predicted change in Energy=-1.462428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.306967 0.058180 0.073852 2 6 0 1.572296 -1.082563 -0.295652 3 6 0 1.560842 1.196915 -0.269701 4 8 0 2.053072 2.270021 0.041517 5 8 0 2.074009 -2.155165 0.002088 6 6 0 0.298036 0.790407 -0.953573 7 1 0 0.073428 1.307760 -1.899291 8 6 0 0.309037 -0.672096 -0.968995 9 1 0 0.085689 -1.184438 -1.916521 10 6 0 -1.348221 1.263495 0.290709 11 1 0 -1.234704 2.361796 0.250670 12 6 0 -1.363527 -1.387384 0.305786 13 1 0 -1.250696 -2.483876 0.270953 14 6 0 -2.509914 0.702986 -0.472987 15 1 0 -3.454063 1.088657 -0.001717 16 1 0 -2.486056 1.079550 -1.528695 17 6 0 -2.518227 -0.823829 -0.463135 18 1 0 -3.467928 -1.192086 0.011586 19 1 0 -2.497718 -1.214524 -1.513945 20 6 0 -1.092640 0.624804 1.558342 21 1 0 -0.859492 1.231706 2.443272 22 6 0 -1.101162 -0.737420 1.563800 23 1 0 -0.873716 -1.337828 2.455079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406261 0.000000 3 C 1.404082 2.279655 0.000000 4 O 2.226600 3.403623 1.220944 0.000000 5 O 2.226727 1.220999 3.402006 4.425411 0.000000 6 C 2.372248 2.358944 1.492517 2.501921 3.569841 7 H 3.231631 3.245290 2.209129 2.934566 4.428252 8 C 2.369083 1.489193 2.355680 3.566349 2.501524 9 H 3.231061 2.201725 3.249451 4.431455 2.928615 10 C 3.854894 3.791731 2.963298 3.555838 4.845843 11 H 4.228634 4.476754 3.072916 3.295700 5.604668 12 C 3.951705 3.012258 3.944834 5.011945 3.535304 13 H 4.376969 3.202187 4.663183 5.793708 3.351716 14 C 4.890515 4.459155 4.105647 4.851922 5.422828 15 H 5.852953 5.483145 5.023227 5.632586 6.409522 16 H 5.156008 4.760814 4.239837 4.948380 5.796625 17 C 4.934449 4.102118 4.556273 5.542865 4.803906 18 H 5.909015 5.050768 5.574494 6.516788 5.625005 19 H 5.217842 4.250490 4.882120 5.938957 4.907530 20 C 3.752612 3.668008 3.272616 3.860440 4.491973 21 H 4.125261 4.332568 3.635856 3.915297 5.102519 22 C 3.803717 3.274762 3.766914 4.616409 3.811910 23 H 4.211393 3.689805 4.447069 5.235260 3.921006 6 7 8 9 10 6 C 0.000000 7 H 1.101129 0.000000 8 C 1.462626 2.200180 0.000000 9 H 2.207346 2.492288 1.100084 0.000000 10 C 2.117123 2.611349 2.842511 3.594487 0.000000 11 H 2.503748 2.728467 3.615967 4.360726 1.104877 12 C 3.014888 3.767095 2.221300 2.660839 2.650966 13 H 3.823476 4.565059 2.693100 2.873936 3.748692 14 C 2.850121 3.012267 3.175430 3.518993 1.498977 15 H 3.882426 4.011482 4.265771 4.622043 2.133226 16 H 2.857540 2.596224 3.345754 3.448177 2.153772 17 C 3.282930 3.650053 2.876168 3.003789 2.508808 18 H 4.363978 4.737287 3.936674 4.043001 3.255910 19 H 3.485687 3.622320 2.910168 2.614760 3.273943 20 C 2.875956 3.712327 3.167662 4.091026 1.442270 21 H 3.615685 4.442295 4.078418 5.073354 2.207577 22 C 3.260242 4.189919 2.899652 3.704196 2.384420 23 H 4.185845 5.182351 3.683258 4.478267 3.417095 11 12 13 14 15 11 H 0.000000 12 C 3.751797 0.000000 13 H 4.845740 1.102832 0.000000 14 C 2.213930 2.508054 3.506446 0.000000 15 H 2.571018 3.255100 4.206206 1.123502 0.000000 16 H 2.525109 3.272790 4.178857 1.121111 1.807978 17 C 3.507870 1.497386 2.213882 1.526869 2.178600 18 H 4.204108 2.133823 2.579169 2.178050 2.280824 19 H 4.183197 2.151207 2.520353 2.181878 2.916518 20 C 2.178837 2.385619 3.368419 2.478119 2.867972 21 H 2.495074 3.417972 4.321754 3.392345 3.567945 22 C 3.368572 1.440099 2.178054 2.864934 3.364750 23 H 4.321684 2.204956 2.495185 3.926275 4.310669 16 17 18 19 20 16 H 0.000000 17 C 2.181583 0.000000 18 H 2.914939 1.123791 0.000000 19 H 2.294151 1.121278 1.808053 0.000000 20 C 3.417338 2.866567 3.366830 3.846600 0.000000 21 H 4.294809 3.927319 4.311822 4.932282 1.098084 22 C 3.844845 2.474672 2.866648 3.413285 1.362262 23 H 4.930904 3.388892 3.566768 4.290192 2.168868 21 22 23 21 H 0.000000 22 C 2.170100 0.000000 23 H 2.569601 1.098454 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 -2.313782 0.091004 0.219936 2 6 0 -1.536832 1.181686 -0.209403 3 6 0 -1.665394 -1.093880 -0.163590 4 8 0 -2.200765 -2.132530 0.190370 5 8 0 -1.949137 2.285031 0.112269 6 6 0 -0.429937 -0.770582 -0.936075 7 1 0 -0.303705 -1.305510 -1.890225 8 6 0 -0.351004 0.689646 -0.963992 9 1 0 -0.162116 1.182447 -1.929213 10 6 0 1.265610 -1.339947 0.196690 11 1 0 1.081521 -2.429154 0.174505 12 6 0 1.446743 1.304804 0.186599 13 1 0 1.400186 2.406032 0.149622 14 6 0 2.404462 -0.856997 -0.649895 15 1 0 3.353054 -1.298818 -0.240963 16 1 0 2.284471 -1.236371 -1.698021 17 6 0 2.508369 0.666325 -0.654508 18 1 0 3.509612 0.976611 -0.249363 19 1 0 2.439765 1.052508 -1.704947 20 6 0 1.138289 -0.680440 1.473005 21 1 0 0.929445 -1.267299 2.377311 22 6 0 1.231865 0.678583 1.465490 23 1 0 1.104217 1.296321 2.364772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550979 0.7624718 0.5999980 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 460.3858774037 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002170 0.003687 0.002914 Ang= -0.59 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) = -0.318039471655E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000501072 0.000525157 0.001590048 2 6 -0.007350323 -0.002043775 0.004294152 3 6 -0.006329099 0.002486491 0.004673655 4 8 0.000496920 0.000492658 -0.000809541 5 8 0.000979436 -0.000632782 -0.000910928 6 6 -0.029289398 -0.011600159 0.021586711 7 1 -0.008180732 0.004805323 0.007426442 8 6 -0.022043998 -0.002905348 0.016168070 9 1 -0.008397802 -0.004251873 0.006857755 10 6 0.024426934 0.004883135 -0.013767324 11 1 0.001087783 -0.001135794 -0.001837689 12 6 0.019714119 0.009301207 -0.009813384 13 1 0.005526996 0.002017945 -0.004981714 14 6 0.008952425 -0.003308322 -0.004093906 15 1 0.000054183 0.000245746 -0.000143298 16 1 -0.000035148 -0.000092499 -0.000122940 17 6 0.009219348 0.002825197 -0.004980921 18 1 0.000120308 -0.000442389 -0.000098085 19 1 -0.000184666 0.000121525 -0.000199154 20 6 0.003187078 0.004232288 -0.009885378 21 1 0.002301682 -0.000104711 -0.000589188 22 6 0.003625378 -0.005536508 -0.009769291 23 1 0.002619647 0.000117487 -0.000594094 ------------------------------------------------------------------- Cartesian Forces: Max 0.029289398 RMS 0.008162209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051568039 RMS 0.006278901 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 --- -0.04098 0.00170 0.00235 0.00340 0.00720 Eigenvalues --- 0.01005 0.01151 0.01421 0.01704 0.02059 Eigenvalues --- 0.02299 0.02525 0.02968 0.03054 0.03178 Eigenvalues --- 0.03422 0.03513 0.03667 0.03719 0.03758 Eigenvalues --- 0.04080 0.04201 0.04336 0.04582 0.05135 Eigenvalues --- 0.05549 0.06020 0.06867 0.07106 0.07259 Eigenvalues --- 0.08391 0.09628 0.10207 0.10396 0.10927 Eigenvalues --- 0.13891 0.15737 0.16430 0.17401 0.20135 Eigenvalues --- 0.27974 0.29095 0.29641 0.30024 0.30454 Eigenvalues --- 0.32352 0.32396 0.32458 0.33097 0.33518 Eigenvalues --- 0.33986 0.34211 0.36272 0.36841 0.37907 Eigenvalues --- 0.38278 0.39116 0.41568 0.45794 0.56813 Eigenvalues --- 0.69587 1.18839 1.19669 Eigenvectors required to have negative eigenvalues: R11 R9 D73 D18 D57 1 0.67898 0.54094 0.11368 -0.11059 -0.10078 D72 D6 D65 D20 D58 1 0.10030 0.09899 -0.09857 0.09501 -0.08917 RFO step: Lambda0=3.406292087D-02 Lambda=-4.04379957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.04503345 RMS(Int)= 0.00207698 Iteration 2 RMS(Cart)= 0.00201699 RMS(Int)= 0.00119929 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00119929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00062 0.00000 0.00771 0.00709 2.66454 R2 2.65333 0.00013 0.00000 0.00169 0.00084 2.65417 R3 2.30735 0.00074 0.00000 0.00032 0.00032 2.30767 R4 2.81417 -0.00310 0.00000 -0.01152 -0.01108 2.80309 R5 2.30725 0.00043 0.00000 0.00008 0.00008 2.30733 R6 2.82045 -0.00230 0.00000 -0.00259 -0.00252 2.81793 R7 2.08083 -0.00245 0.00000 -0.00779 -0.00779 2.07304 R8 2.76396 -0.00455 0.00000 -0.05525 -0.05541 2.70855 R9 4.00078 -0.05009 0.00000 0.05334 0.05340 4.05418 R10 2.07886 -0.00222 0.00000 -0.01051 -0.01051 2.06835 R11 4.19765 -0.05157 0.00000 0.15819 0.15754 4.35519 R12 2.08792 -0.00095 0.00000 -0.00310 -0.00310 2.08481 R13 2.83266 -0.00371 0.00000 -0.01109 -0.01124 2.82141 R14 2.72549 -0.00783 0.00000 -0.04418 -0.04391 2.68158 R15 2.08405 -0.00128 0.00000 -0.00354 -0.00354 2.08052 R16 2.82965 -0.00333 0.00000 -0.01509 -0.01486 2.81479 R17 2.72139 -0.00768 0.00000 -0.05230 -0.05166 2.66973 R18 2.12311 -0.00002 0.00000 0.00217 0.00217 2.12528 R19 2.11859 0.00008 0.00000 0.00098 0.00098 2.11957 R20 2.88537 -0.00011 0.00000 -0.00153 -0.00143 2.88393 R21 2.12366 0.00000 0.00000 0.00298 0.00298 2.12664 R22 2.11891 0.00014 0.00000 0.00124 0.00124 2.12015 R23 2.07508 -0.00004 0.00000 0.00263 0.00263 2.07771 R24 2.57430 0.00549 0.00000 0.02559 0.02658 2.60088 R25 2.07578 0.00000 0.00000 0.00299 0.00299 2.07877 A1 1.89229 -0.00076 0.00000 -0.00561 -0.00620 1.88609 A2 2.01957 0.00033 0.00000 -0.00052 -0.00099 2.01857 A3 1.91600 -0.00092 0.00000 -0.00812 -0.00725 1.90875 A4 2.34753 0.00059 0.00000 0.00850 0.00805 2.35558 A5 2.02218 0.00036 0.00000 0.00451 0.00432 2.02650 A6 1.91860 -0.00035 0.00000 -0.00808 -0.00775 1.91085 A7 2.34240 -0.00001 0.00000 0.00354 0.00336 2.34576 A8 2.02434 0.00288 0.00000 0.04124 0.03584 2.06018 A9 1.84503 0.00039 0.00000 0.00884 0.00910 1.85413 A10 1.90472 -0.00550 0.00000 -0.05322 -0.05319 1.85153 A11 2.05136 0.00108 0.00000 0.04747 0.04626 2.09762 A12 1.81437 -0.00534 0.00000 -0.08028 -0.07945 1.73492 A13 1.80851 0.00609 0.00000 0.02308 0.02276 1.83127 A14 1.85170 0.00162 0.00000 0.01258 0.01161 1.86331 A15 2.01895 0.00240 0.00000 0.04952 0.04366 2.06262 A16 1.86553 -0.00477 0.00000 -0.04832 -0.04798 1.81755 A17 2.06377 0.00151 0.00000 0.05595 0.05275 2.11652 A18 1.88627 0.00160 0.00000 -0.01021 -0.01102 1.87525 A19 1.76344 -0.00348 0.00000 -0.08061 -0.07815 1.68529 A20 1.69203 0.00381 0.00000 -0.02004 -0.02039 1.67164 A21 1.79224 -0.00591 0.00000 -0.05075 -0.04926 1.74298 A22 1.85439 -0.00530 0.00000 -0.04283 -0.04128 1.81311 A23 2.01846 -0.00002 0.00000 0.01181 0.00975 2.02821 A24 2.04187 0.00016 0.00000 0.02077 0.01934 2.06122 A25 2.00373 0.00477 0.00000 0.04345 0.03943 2.04315 A26 1.79774 -0.00029 0.00000 -0.03924 -0.03890 1.75884 A27 1.73631 -0.00439 0.00000 -0.06438 -0.06258 1.67373 A28 1.79139 -0.00356 0.00000 -0.05287 -0.05124 1.74015 A29 2.02291 0.00072 0.00000 0.01997 0.01506 2.03798 A30 2.04619 0.00053 0.00000 0.03296 0.02908 2.07527 A31 2.00337 0.00422 0.00000 0.05090 0.04586 2.04923 A32 1.88515 -0.00027 0.00000 -0.00537 -0.00519 1.87997 A33 1.91523 0.00029 0.00000 0.00111 0.00143 1.91666 A34 1.95503 -0.00003 0.00000 0.01250 0.01163 1.96666 A35 1.87295 -0.00006 0.00000 -0.00255 -0.00269 1.87026 A36 1.91344 0.00026 0.00000 -0.00522 -0.00518 1.90827 A37 1.91991 -0.00018 0.00000 -0.00120 -0.00077 1.91913 A38 1.95569 0.00024 0.00000 0.01401 0.01353 1.96922 A39 1.88750 -0.00014 0.00000 -0.00728 -0.00701 1.88049 A40 1.91346 -0.00005 0.00000 0.00121 0.00118 1.91464 A41 1.91241 -0.00002 0.00000 -0.00653 -0.00664 1.90577 A42 1.92014 0.00001 0.00000 0.00112 0.00146 1.92159 A43 1.87251 -0.00006 0.00000 -0.00344 -0.00352 1.86899 A44 2.09576 0.00014 0.00000 0.00568 0.00587 2.10162 A45 2.03224 -0.00034 0.00000 0.01553 0.01458 2.04682 A46 2.15409 0.00017 0.00000 -0.02275 -0.02249 2.13160 A47 2.03640 0.00003 0.00000 0.01557 0.01498 2.05138 A48 2.09420 0.00000 0.00000 0.00617 0.00618 2.10038 A49 2.15141 -0.00007 0.00000 -0.02330 -0.02323 2.12818 D1 -3.08344 0.00051 0.00000 0.01785 0.01855 -3.06490 D2 0.04549 0.00021 0.00000 0.00888 0.00949 0.05497 D3 3.09287 0.00030 0.00000 -0.01340 -0.01422 3.07866 D4 -0.04509 0.00016 0.00000 -0.00581 -0.00633 -0.05142 D5 -0.02810 -0.00054 0.00000 -0.00862 -0.00916 -0.03726 D6 2.29763 0.00513 0.00000 0.12327 0.12465 2.42228 D7 -2.03794 -0.00093 0.00000 0.01941 0.01977 -2.01816 D8 3.09750 -0.00092 0.00000 -0.02008 -0.02084 3.07666 D9 -0.85995 0.00474 0.00000 0.11180 0.11297 -0.74698 D10 1.08766 -0.00132 0.00000 0.00794 0.00809 1.09575 D11 -2.27986 -0.00467 0.00000 -0.10686 -0.10864 -2.38851 D12 0.02697 -0.00045 0.00000 0.00071 0.00095 0.02791 D13 1.96231 0.00431 0.00000 0.00827 0.00802 1.97033 D14 0.86629 -0.00486 0.00000 -0.09732 -0.09873 0.76756 D15 -3.11007 -0.00064 0.00000 0.01024 0.01086 -3.09921 D16 -1.17473 0.00413 0.00000 0.01780 0.01793 -1.15679 D17 0.00070 0.00059 0.00000 0.00468 0.00489 0.00560 D18 -2.30019 -0.00575 0.00000 -0.12697 -0.12810 -2.42829 D19 1.99637 -0.00336 0.00000 -0.04946 -0.04954 1.94683 D20 2.29226 0.00589 0.00000 0.11032 0.11093 2.40318 D21 -0.00863 -0.00045 0.00000 -0.02133 -0.02207 -0.03070 D22 -1.99526 0.00194 0.00000 0.05617 0.05649 -1.93877 D23 -2.00188 0.00398 0.00000 0.05063 0.05094 -1.95094 D24 1.98042 -0.00235 0.00000 -0.08103 -0.08206 1.89836 D25 -0.00622 0.00004 0.00000 -0.00352 -0.00350 -0.00971 D26 1.15279 -0.00108 0.00000 0.00604 0.00687 1.15966 D27 -3.06531 -0.00141 0.00000 -0.00110 -0.00023 -3.06554 D28 -0.95521 -0.00114 0.00000 0.00520 0.00580 -0.94942 D29 -1.01734 0.00162 0.00000 0.03306 0.03141 -0.98592 D30 1.04775 0.00129 0.00000 0.02592 0.02431 1.07207 D31 -3.12533 0.00155 0.00000 0.03222 0.03033 -3.09500 D32 3.11229 0.00003 0.00000 0.00550 0.00576 3.11805 D33 -1.10581 -0.00030 0.00000 -0.00164 -0.00134 -1.10715 D34 1.00430 -0.00003 0.00000 0.00466 0.00468 1.00897 D35 -1.11319 0.00029 0.00000 -0.01513 -0.01528 -1.12847 D36 3.08349 0.00118 0.00000 -0.00076 -0.00085 3.08264 D37 1.01997 -0.00073 0.00000 -0.01671 -0.01703 1.00294 D38 -3.09969 -0.00001 0.00000 -0.00109 -0.00113 -3.10082 D39 1.09699 0.00089 0.00000 0.01329 0.01330 1.11029 D40 -0.96653 -0.00102 0.00000 -0.00266 -0.00288 -0.96941 D41 1.00514 -0.00064 0.00000 -0.01770 -0.01695 0.98819 D42 -1.08136 0.00026 0.00000 -0.00333 -0.00252 -1.08388 D43 3.13830 -0.00165 0.00000 -0.01928 -0.01870 3.11960 D44 -2.93892 -0.00292 0.00000 0.01736 0.01725 -2.92167 D45 -0.90239 -0.00299 0.00000 0.01188 0.01190 -0.89049 D46 1.23533 -0.00304 0.00000 0.01967 0.01997 1.25530 D47 -1.11996 -0.00176 0.00000 -0.02983 -0.03007 -1.15003 D48 0.91657 -0.00183 0.00000 -0.03530 -0.03542 0.88115 D49 3.05429 -0.00188 0.00000 -0.02752 -0.02734 3.02694 D50 1.34001 0.00483 0.00000 0.07958 0.07991 1.41992 D51 -2.90665 0.00477 0.00000 0.07410 0.07456 -2.83209 D52 -0.76893 0.00471 0.00000 0.08189 0.08263 -0.68629 D53 1.92970 0.00212 0.00000 -0.05548 -0.05570 1.87399 D54 -1.16314 0.00290 0.00000 -0.02073 -0.02108 -1.18422 D55 0.06487 0.00073 0.00000 -0.01414 -0.01387 0.05100 D56 -3.02797 0.00150 0.00000 0.02061 0.02075 -3.00722 D57 -2.38561 -0.00592 0.00000 -0.12162 -0.12231 -2.50793 D58 0.80474 -0.00515 0.00000 -0.08688 -0.08769 0.71704 D59 -1.12804 0.00052 0.00000 -0.01524 -0.01513 -1.14317 D60 3.04552 0.00048 0.00000 -0.01098 -0.01055 3.03498 D61 1.00917 0.00066 0.00000 -0.00343 -0.00306 1.00611 D62 -3.04014 0.00312 0.00000 0.06051 0.06047 -2.97967 D63 1.13342 0.00309 0.00000 0.06476 0.06506 1.19847 D64 -0.90294 0.00326 0.00000 0.07232 0.07255 -0.83040 D65 0.77005 -0.00456 0.00000 -0.09417 -0.09547 0.67458 D66 -1.33957 -0.00459 0.00000 -0.08991 -0.09089 -1.43046 D67 2.90725 -0.00442 0.00000 -0.08235 -0.08340 2.82386 D68 1.05868 -0.00043 0.00000 0.01230 0.01235 1.07103 D69 -2.03236 0.00041 0.00000 0.04643 0.04660 -1.98577 D70 3.01364 -0.00284 0.00000 -0.05454 -0.05552 2.95812 D71 -0.07741 -0.00200 0.00000 -0.02041 -0.02127 -0.09868 D72 -0.80585 0.00505 0.00000 0.09725 0.09848 -0.70737 D73 2.38630 0.00589 0.00000 0.13138 0.13272 2.51902 D74 -0.00087 -0.00024 0.00000 0.00843 0.00822 0.00735 D75 2.09428 -0.00027 0.00000 0.00392 0.00360 2.09788 D76 -2.13427 -0.00035 0.00000 -0.00352 -0.00378 -2.13805 D77 -2.09335 -0.00005 0.00000 0.01063 0.01077 -2.08258 D78 0.00181 -0.00008 0.00000 0.00612 0.00615 0.00795 D79 2.05644 -0.00016 0.00000 -0.00132 -0.00123 2.05521 D80 2.13419 -0.00003 0.00000 0.01758 0.01758 2.15176 D81 -2.05385 -0.00006 0.00000 0.01306 0.01295 -2.04089 D82 0.00078 -0.00014 0.00000 0.00563 0.00558 0.00636 D83 0.00028 0.00021 0.00000 -0.00561 -0.00543 -0.00516 D84 3.08950 -0.00066 0.00000 -0.03998 -0.03930 3.05020 D85 -3.09077 0.00101 0.00000 0.02950 0.02893 -3.06183 D86 -0.00154 0.00015 0.00000 -0.00488 -0.00494 -0.00648 Item Value Threshold Converged? Maximum Force 0.051568 0.000450 NO RMS Force 0.006279 0.000300 NO Maximum Displacement 0.248011 0.001800 NO RMS Displacement 0.044862 0.001200 NO Predicted change in Energy=-3.325701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.262496 0.060939 0.117280 2 6 0 1.540320 -1.080897 -0.286215 3 6 0 1.516942 1.196459 -0.239713 4 8 0 1.978941 2.272814 0.104995 5 8 0 2.026896 -2.154420 0.033226 6 6 0 0.286732 0.774566 -0.969249 7 1 0 -0.001942 1.340302 -1.863692 8 6 0 0.310171 -0.658231 -0.999208 9 1 0 0.016251 -1.212584 -1.896026 10 6 0 -1.362709 1.273578 0.308635 11 1 0 -1.226021 2.366449 0.244773 12 6 0 -1.405245 -1.405548 0.346285 13 1 0 -1.259878 -2.494802 0.279145 14 6 0 -2.487169 0.701927 -0.490074 15 1 0 -3.448432 1.091348 -0.055146 16 1 0 -2.428791 1.071397 -1.547491 17 6 0 -2.505838 -0.823960 -0.471714 18 1 0 -3.481113 -1.176788 -0.034894 19 1 0 -2.450201 -1.222846 -1.518868 20 6 0 -1.049920 0.631411 1.534781 21 1 0 -0.728250 1.220668 2.405501 22 6 0 -1.069683 -0.744702 1.549023 23 1 0 -0.758245 -1.322012 2.432088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410012 0.000000 3 C 1.404528 2.277950 0.000000 4 O 2.230011 3.404822 1.220987 0.000000 5 O 2.229437 1.221168 3.400432 4.428076 0.000000 6 C 2.365048 2.341102 1.491186 2.502463 3.551350 7 H 3.269358 3.275547 2.228230 2.944351 4.464030 8 C 2.361213 1.483332 2.339446 3.548956 2.500329 9 H 3.274276 2.220725 3.286173 4.472610 2.941388 10 C 3.827430 3.784834 2.932409 3.493789 4.828710 11 H 4.183465 4.451829 3.021167 3.209374 5.573552 12 C 3.956685 3.030150 3.956389 5.004126 3.526813 13 H 4.354898 3.187455 4.648156 5.766320 3.313490 14 C 4.831052 4.409160 4.042296 4.771576 5.367434 15 H 5.805702 5.446070 4.969915 5.556787 6.365692 16 H 5.079436 4.687967 4.158694 4.858211 5.723435 17 C 4.885384 4.058550 4.507625 5.480497 4.750871 18 H 5.877429 5.028632 5.536678 6.459993 5.594512 19 H 5.151174 4.178976 4.819491 5.871445 4.829205 20 C 3.647855 3.599634 3.171261 3.729945 4.413878 21 H 3.940240 4.205822 3.469673 3.705161 4.960820 22 C 3.715153 3.208308 3.695715 4.526006 3.724748 23 H 4.049169 3.568012 4.319455 5.082354 3.768879 6 7 8 9 10 6 C 0.000000 7 H 1.097005 0.000000 8 C 1.433302 2.199746 0.000000 9 H 2.209262 2.553155 1.094522 0.000000 10 C 2.145380 2.564205 2.870691 3.597646 0.000000 11 H 2.509255 2.645179 3.613318 4.351521 1.103236 12 C 3.057173 3.793804 2.304666 2.661925 2.679727 13 H 3.826128 4.569702 2.733538 2.829126 3.769898 14 C 2.815921 2.910448 3.151882 3.450966 1.493028 15 H 3.858417 3.900143 4.251985 4.549831 2.125037 16 H 2.792228 2.462091 3.285444 3.363967 2.150026 17 C 3.255959 3.590422 2.869778 2.922435 2.513037 18 H 4.344819 4.667427 3.946217 3.961899 3.257290 19 H 3.432569 3.561264 2.865046 2.495143 3.279411 20 C 2.842059 3.626349 3.151845 4.038251 1.419031 21 H 3.552201 4.332188 4.025000 4.997813 2.191389 22 C 3.238785 4.139316 2.899130 3.642324 2.387023 23 H 4.129977 5.110151 3.654574 4.398226 3.407567 11 12 13 14 15 11 H 0.000000 12 C 3.777616 0.000000 13 H 4.861491 1.100961 0.000000 14 C 2.213850 2.512271 3.509561 0.000000 15 H 2.579718 3.251191 4.214498 1.124650 0.000000 16 H 2.517147 3.281660 4.173816 1.121627 1.807529 17 C 3.511410 1.489521 2.215383 1.526111 2.174951 18 H 4.209297 2.122935 2.601858 2.173633 2.268461 19 H 4.182354 2.145718 2.503516 2.182781 2.914522 20 C 2.169215 2.384948 3.375487 2.484089 2.914149 21 H 2.495864 3.405246 4.313785 3.427426 3.670272 22 C 3.377095 1.412762 2.170626 2.874008 3.406300 23 H 4.313688 2.185444 2.502447 3.952789 4.387225 16 17 18 19 20 16 H 0.000000 17 C 2.180736 0.000000 18 H 2.906831 1.125370 0.000000 19 H 2.294521 1.121934 1.807506 0.000000 20 C 3.405184 2.874687 3.412354 3.837164 0.000000 21 H 4.305842 3.952049 4.391080 4.933209 1.099477 22 C 3.838462 2.480363 2.917274 3.398000 1.376328 23 H 4.935199 3.425523 3.677106 4.299140 2.169353 21 22 23 21 H 0.000000 22 C 2.170901 0.000000 23 H 2.542996 1.100039 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 -2.285275 0.092593 0.210739 2 6 0 -1.511554 1.184116 -0.234308 3 6 0 -1.634690 -1.089813 -0.178305 4 8 0 -2.147848 -2.133120 0.194506 5 8 0 -1.910017 2.287645 0.104368 6 6 0 -0.418354 -0.750412 -0.971379 7 1 0 -0.213259 -1.335079 -1.876653 8 6 0 -0.349619 0.680801 -1.006872 9 1 0 -0.066229 1.213470 -1.920071 10 6 0 1.257979 -1.354616 0.223400 11 1 0 1.047095 -2.436276 0.171725 12 6 0 1.477347 1.316020 0.246194 13 1 0 1.400229 2.412363 0.181384 14 6 0 2.375186 -0.858948 -0.634092 15 1 0 3.329878 -1.309890 -0.246726 16 1 0 2.238937 -1.225265 -1.685422 17 6 0 2.494431 0.662463 -0.623907 18 1 0 3.511682 0.951260 -0.238868 19 1 0 2.411642 1.062686 -1.668753 20 6 0 1.050763 -0.691644 1.460809 21 1 0 0.736105 -1.257361 2.349518 22 6 0 1.161101 0.680238 1.467532 23 1 0 0.933495 1.277928 2.362544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497010 0.7822793 0.6122651 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 462.0083000994 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000813 0.006298 0.000883 Ang= -0.73 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) = -0.364790855656E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.000631666 0.000046878 0.001474857 2 6 -0.004257255 -0.003052756 0.006434030 3 6 -0.004111285 0.003028283 0.005765741 4 8 0.000523117 0.000067157 -0.001443081 5 8 0.000872655 0.000005457 -0.001811538 6 6 -0.011875989 -0.013871556 0.007464075 7 1 -0.007898311 0.004765013 0.006579009 8 6 -0.008964951 0.004366007 0.005122375 9 1 -0.008449379 -0.004556756 0.006356204 10 6 0.011134264 0.004027208 -0.000245787 11 1 0.000551923 -0.000326378 -0.001621802 12 6 0.009860195 0.005824854 -0.000089587 13 1 0.003442152 0.001056939 -0.003589713 14 6 0.006319834 -0.003028877 -0.003908539 15 1 0.000080268 0.000203808 -0.000276912 16 1 -0.000215767 -0.000080823 -0.000130988 17 6 0.006428570 0.002426324 -0.005089305 18 1 0.000240412 -0.000513101 -0.000250870 19 1 -0.000339027 0.000326151 -0.000242167 20 6 -0.000009393 0.011135704 -0.009794556 21 1 0.002801791 -0.000348627 -0.000972613 22 6 0.001360624 -0.011843498 -0.008666176 23 1 0.003137218 0.000342587 -0.001062657 ------------------------------------------------------------------- Cartesian Forces: Max 0.013871556 RMS 0.005119930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030368126 RMS 0.003970073 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 --- -0.06300 0.00171 0.00239 0.00302 0.00762 Eigenvalues --- 0.01004 0.01149 0.01508 0.01721 0.02057 Eigenvalues --- 0.02286 0.02511 0.02931 0.03032 0.03239 Eigenvalues --- 0.03382 0.03464 0.03661 0.03693 0.03745 Eigenvalues --- 0.04133 0.04254 0.04344 0.04675 0.05089 Eigenvalues --- 0.05527 0.06099 0.06842 0.07100 0.07253 Eigenvalues --- 0.08315 0.09577 0.10179 0.10342 0.10833 Eigenvalues --- 0.13837 0.15603 0.16364 0.17299 0.19997 Eigenvalues --- 0.27936 0.29043 0.29596 0.30021 0.30328 Eigenvalues --- 0.32352 0.32392 0.32454 0.33080 0.33516 Eigenvalues --- 0.33922 0.34191 0.36260 0.36837 0.37865 Eigenvalues --- 0.38270 0.39042 0.41552 0.45602 0.56772 Eigenvalues --- 0.69331 1.18839 1.19661 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D57 1 -0.62350 -0.57010 0.12126 -0.12071 0.11222 D20 D72 D6 D65 R8 1 -0.11018 -0.11000 -0.10815 0.10643 0.10324 RFO step: Lambda0=7.144854161D-03 Lambda=-2.47014372D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.06267195 RMS(Int)= 0.00259462 Iteration 2 RMS(Cart)= 0.00247341 RMS(Int)= 0.00140811 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00140810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 0.00044 0.00000 0.00254 0.00168 2.66621 R2 2.65417 0.00049 0.00000 0.00513 0.00429 2.65846 R3 2.30767 -0.00013 0.00000 -0.00163 -0.00163 2.30605 R4 2.80309 0.00015 0.00000 0.00620 0.00649 2.80958 R5 2.30733 -0.00015 0.00000 -0.00149 -0.00149 2.30584 R6 2.81793 0.00006 0.00000 0.00053 0.00086 2.81879 R7 2.07304 -0.00083 0.00000 -0.00587 -0.00587 2.06717 R8 2.70855 -0.00520 0.00000 -0.07346 -0.07369 2.63485 R9 4.05418 -0.02698 0.00000 0.06973 0.06980 4.12398 R10 2.06835 -0.00063 0.00000 -0.00395 -0.00395 2.06440 R11 4.35519 -0.03037 0.00000 -0.07839 -0.07921 4.27598 R12 2.08481 -0.00016 0.00000 -0.00195 -0.00195 2.08287 R13 2.82141 -0.00114 0.00000 -0.00424 -0.00352 2.81789 R14 2.68158 -0.00900 0.00000 -0.06464 -0.06350 2.61808 R15 2.08052 -0.00037 0.00000 0.00182 0.00182 2.08233 R16 2.81479 -0.00065 0.00000 -0.00143 -0.00209 2.81269 R17 2.66973 -0.00792 0.00000 -0.05780 -0.05778 2.61195 R18 2.12528 -0.00011 0.00000 0.00167 0.00167 2.12695 R19 2.11957 0.00009 0.00000 0.00094 0.00094 2.12051 R20 2.88393 0.00025 0.00000 -0.00242 -0.00235 2.88158 R21 2.12664 -0.00014 0.00000 0.00105 0.00105 2.12769 R22 2.12015 0.00009 0.00000 0.00056 0.00056 2.12071 R23 2.07771 -0.00014 0.00000 0.00200 0.00200 2.07971 R24 2.60088 0.01005 0.00000 0.04578 0.04700 2.64788 R25 2.07877 -0.00014 0.00000 0.00158 0.00158 2.08035 A1 1.88609 -0.00058 0.00000 -0.00545 -0.00609 1.87999 A2 2.01857 0.00051 0.00000 0.00644 0.00608 2.02465 A3 1.90875 -0.00084 0.00000 -0.00994 -0.00925 1.89950 A4 2.35558 0.00034 0.00000 0.00356 0.00322 2.35880 A5 2.02650 0.00047 0.00000 0.00491 0.00453 2.03103 A6 1.91085 -0.00045 0.00000 -0.01072 -0.00998 1.90087 A7 2.34576 -0.00002 0.00000 0.00579 0.00542 2.35118 A8 2.06018 0.00166 0.00000 0.03042 0.02137 2.08155 A9 1.85413 0.00063 0.00000 0.01479 0.01434 1.86847 A10 1.85153 -0.00401 0.00000 -0.05678 -0.05673 1.79480 A11 2.09762 0.00130 0.00000 0.06582 0.06362 2.16124 A12 1.73492 -0.00466 0.00000 -0.10676 -0.10548 1.62945 A13 1.83127 0.00412 0.00000 0.02101 0.02094 1.85221 A14 1.86331 0.00122 0.00000 0.01090 0.01050 1.87380 A15 2.06262 0.00146 0.00000 0.03240 0.02461 2.08723 A16 1.81755 -0.00354 0.00000 -0.05213 -0.05184 1.76572 A17 2.11652 0.00134 0.00000 0.05800 0.05538 2.17190 A18 1.87525 0.00144 0.00000 0.01416 0.01337 1.88862 A19 1.68529 -0.00352 0.00000 -0.10066 -0.09866 1.58663 A20 1.67164 0.00296 0.00000 0.00912 0.00905 1.68070 A21 1.74298 -0.00447 0.00000 -0.07705 -0.07562 1.66736 A22 1.81311 -0.00390 0.00000 -0.06739 -0.06593 1.74718 A23 2.02821 -0.00020 0.00000 0.00577 0.00303 2.03124 A24 2.06122 0.00002 0.00000 0.02946 0.02768 2.08889 A25 2.04315 0.00322 0.00000 0.04156 0.03558 2.07873 A26 1.75884 -0.00027 0.00000 -0.03412 -0.03463 1.72420 A27 1.67373 -0.00305 0.00000 -0.04662 -0.04545 1.62828 A28 1.74015 -0.00242 0.00000 -0.03437 -0.03302 1.70713 A29 2.03798 0.00010 0.00000 -0.00231 -0.00480 2.03318 A30 2.07527 0.00017 0.00000 0.02296 0.02158 2.09686 A31 2.04923 0.00268 0.00000 0.03835 0.03446 2.08369 A32 1.87997 -0.00035 0.00000 -0.00684 -0.00675 1.87322 A33 1.91666 0.00032 0.00000 0.00291 0.00255 1.91922 A34 1.96666 0.00025 0.00000 0.01200 0.01239 1.97905 A35 1.87026 -0.00009 0.00000 -0.00395 -0.00390 1.86637 A36 1.90827 0.00019 0.00000 -0.00365 -0.00413 1.90413 A37 1.91913 -0.00033 0.00000 -0.00140 -0.00121 1.91792 A38 1.96922 0.00025 0.00000 0.01120 0.01008 1.97929 A39 1.88049 -0.00015 0.00000 -0.00555 -0.00538 1.87510 A40 1.91464 0.00011 0.00000 0.00108 0.00153 1.91617 A41 1.90577 -0.00004 0.00000 -0.00692 -0.00683 1.89894 A42 1.92159 -0.00007 0.00000 0.00311 0.00363 1.92522 A43 1.86899 -0.00011 0.00000 -0.00396 -0.00412 1.86486 A44 2.10162 0.00019 0.00000 0.01191 0.01114 2.11277 A45 2.04682 -0.00030 0.00000 0.01423 0.01428 2.06110 A46 2.13160 0.00003 0.00000 -0.03010 -0.03059 2.10101 A47 2.05138 -0.00029 0.00000 0.01363 0.01271 2.06409 A48 2.10038 0.00023 0.00000 0.01109 0.01120 2.11158 A49 2.12818 -0.00001 0.00000 -0.02787 -0.02777 2.10041 D1 -3.06490 0.00028 0.00000 0.00380 0.00441 -3.06049 D2 0.05497 0.00033 0.00000 0.00604 0.00647 0.06144 D3 3.07866 0.00007 0.00000 -0.00926 -0.00975 3.06890 D4 -0.05142 -0.00011 0.00000 -0.00766 -0.00803 -0.05945 D5 -0.03726 -0.00048 0.00000 -0.00241 -0.00272 -0.03998 D6 2.42228 0.00482 0.00000 0.14092 0.14172 2.56400 D7 -2.01816 -0.00104 0.00000 0.00013 0.00082 -2.01734 D8 3.07666 -0.00042 0.00000 0.00044 -0.00010 3.07656 D9 -0.74698 0.00488 0.00000 0.14377 0.14433 -0.60265 D10 1.09575 -0.00098 0.00000 0.00298 0.00343 1.09919 D11 -2.38851 -0.00461 0.00000 -0.14313 -0.14390 -2.53240 D12 0.02791 -0.00017 0.00000 0.00645 0.00673 0.03464 D13 1.97033 0.00303 0.00000 0.01220 0.01179 1.98212 D14 0.76756 -0.00484 0.00000 -0.14108 -0.14168 0.62588 D15 -3.09921 -0.00040 0.00000 0.00850 0.00895 -3.09026 D16 -1.15679 0.00280 0.00000 0.01425 0.01401 -1.14279 D17 0.00560 0.00039 0.00000 -0.00237 -0.00237 0.00323 D18 -2.42829 -0.00517 0.00000 -0.13810 -0.13970 -2.56799 D19 1.94683 -0.00245 0.00000 -0.05048 -0.05078 1.89605 D20 2.40318 0.00512 0.00000 0.13266 0.13426 2.53744 D21 -0.03070 -0.00044 0.00000 -0.00307 -0.00307 -0.03377 D22 -1.93877 0.00229 0.00000 0.08455 0.08584 -1.85293 D23 -1.95094 0.00287 0.00000 0.04622 0.04648 -1.90446 D24 1.89836 -0.00269 0.00000 -0.08951 -0.09085 1.80751 D25 -0.00971 0.00003 0.00000 -0.00189 -0.00194 -0.01165 D26 1.15966 -0.00053 0.00000 0.00829 0.00964 1.16930 D27 -3.06554 -0.00092 0.00000 0.00063 0.00025 -3.06529 D28 -0.94942 -0.00055 0.00000 -0.00833 -0.00568 -0.95510 D29 -0.98592 0.00126 0.00000 0.04449 0.04271 -0.94321 D30 1.07207 0.00088 0.00000 0.03683 0.03332 1.10538 D31 -3.09500 0.00124 0.00000 0.02787 0.02739 -3.06761 D32 3.11805 0.00028 0.00000 0.01061 0.01075 3.12880 D33 -1.10715 -0.00011 0.00000 0.00295 0.00136 -1.10579 D34 1.00897 0.00026 0.00000 -0.00601 -0.00457 1.00441 D35 -1.12847 0.00013 0.00000 -0.01397 -0.01486 -1.14333 D36 3.08264 0.00092 0.00000 0.00877 0.00727 3.08991 D37 1.00294 -0.00058 0.00000 -0.01183 -0.01207 0.99087 D38 -3.10082 -0.00024 0.00000 -0.00862 -0.00866 -3.10948 D39 1.11029 0.00055 0.00000 0.01411 0.01347 1.12375 D40 -0.96941 -0.00095 0.00000 -0.00649 -0.00587 -0.97529 D41 0.98819 -0.00061 0.00000 -0.03097 -0.02961 0.95859 D42 -1.08388 0.00018 0.00000 -0.00823 -0.00748 -1.09136 D43 3.11960 -0.00131 0.00000 -0.02883 -0.02681 3.09279 D44 -2.92167 -0.00232 0.00000 -0.01947 -0.01965 -2.94132 D45 -0.89049 -0.00245 0.00000 -0.02644 -0.02670 -0.91719 D46 1.25530 -0.00247 0.00000 -0.01772 -0.01756 1.23774 D47 -1.15003 -0.00137 0.00000 -0.04883 -0.04860 -1.19863 D48 0.88115 -0.00150 0.00000 -0.05580 -0.05565 0.82550 D49 3.02694 -0.00152 0.00000 -0.04708 -0.04651 2.98043 D50 1.41992 0.00382 0.00000 0.09198 0.09258 1.51250 D51 -2.83209 0.00369 0.00000 0.08500 0.08554 -2.74655 D52 -0.68629 0.00367 0.00000 0.09373 0.09467 -0.59162 D53 1.87399 0.00122 0.00000 -0.03072 -0.03147 1.84253 D54 -1.18422 0.00232 0.00000 0.02306 0.02283 -1.16139 D55 0.05100 0.00005 0.00000 -0.01178 -0.01118 0.03982 D56 -3.00722 0.00116 0.00000 0.04200 0.04312 -2.96410 D57 -2.50793 -0.00520 0.00000 -0.14753 -0.14902 -2.65695 D58 0.71704 -0.00409 0.00000 -0.09375 -0.09473 0.62232 D59 -1.14317 0.00019 0.00000 -0.03268 -0.03277 -1.17593 D60 3.03498 0.00019 0.00000 -0.02722 -0.02678 3.00819 D61 1.00611 0.00035 0.00000 -0.02000 -0.01971 0.98640 D62 -2.97967 0.00216 0.00000 0.03268 0.03189 -2.94778 D63 1.19847 0.00216 0.00000 0.03813 0.03787 1.23635 D64 -0.83040 0.00232 0.00000 0.04536 0.04494 -0.78545 D65 0.67458 -0.00366 0.00000 -0.08930 -0.08993 0.58465 D66 -1.43046 -0.00366 0.00000 -0.08384 -0.08395 -1.51441 D67 2.82386 -0.00350 0.00000 -0.07662 -0.07688 2.74698 D68 1.07103 0.00003 0.00000 0.03470 0.03472 1.10575 D69 -1.98577 0.00098 0.00000 0.07717 0.07725 -1.90852 D70 2.95812 -0.00177 0.00000 -0.01978 -0.02061 2.93750 D71 -0.09868 -0.00083 0.00000 0.02269 0.02191 -0.07677 D72 -0.70737 0.00418 0.00000 0.09742 0.09801 -0.60936 D73 2.51902 0.00513 0.00000 0.13989 0.14053 2.65955 D74 0.00735 -0.00024 0.00000 -0.00513 -0.00471 0.00264 D75 2.09788 -0.00030 0.00000 -0.00967 -0.00976 2.08812 D76 -2.13805 -0.00050 0.00000 -0.01676 -0.01670 -2.15474 D77 -2.08258 -0.00008 0.00000 -0.00173 -0.00132 -2.08390 D78 0.00795 -0.00014 0.00000 -0.00627 -0.00637 0.00158 D79 2.05521 -0.00035 0.00000 -0.01337 -0.01331 2.04190 D80 2.15176 0.00010 0.00000 0.00604 0.00652 2.15828 D81 -2.04089 0.00004 0.00000 0.00150 0.00147 -2.03943 D82 0.00636 -0.00016 0.00000 -0.00559 -0.00547 0.00089 D83 -0.00516 0.00005 0.00000 -0.00307 -0.00361 -0.00877 D84 3.05020 -0.00090 0.00000 -0.04420 -0.04385 3.00635 D85 -3.06183 0.00117 0.00000 0.04950 0.04818 -3.01365 D86 -0.00648 0.00022 0.00000 0.00837 0.00794 0.00147 Item Value Threshold Converged? Maximum Force 0.030368 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.324458 0.001800 NO RMS Displacement 0.062773 0.001200 NO Predicted change in Energy=-1.201154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.193526 0.041399 0.175109 2 6 0 1.473403 -1.097669 -0.242721 3 6 0 1.457713 1.177468 -0.208310 4 8 0 1.902369 2.256638 0.147434 5 8 0 1.935962 -2.175898 0.092855 6 6 0 0.255151 0.738812 -0.974088 7 1 0 -0.106928 1.356649 -1.801005 8 6 0 0.269896 -0.655253 -0.995263 9 1 0 -0.103966 -1.264592 -1.821301 10 6 0 -1.390999 1.307599 0.340896 11 1 0 -1.246636 2.396622 0.251193 12 6 0 -1.388073 -1.400495 0.352251 13 1 0 -1.214869 -2.483808 0.248976 14 6 0 -2.463755 0.709536 -0.504730 15 1 0 -3.449686 1.076673 -0.104766 16 1 0 -2.377009 1.087560 -1.557694 17 6 0 -2.459667 -0.815316 -0.498999 18 1 0 -3.446377 -1.179322 -0.096989 19 1 0 -2.370142 -1.208488 -1.546281 20 6 0 -1.008864 0.658307 1.503564 21 1 0 -0.596306 1.217715 2.356815 22 6 0 -1.002880 -0.742878 1.505335 23 1 0 -0.586549 -1.296190 2.361161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410900 0.000000 3 C 1.406799 2.275452 0.000000 4 O 2.234462 3.404058 1.220197 0.000000 5 O 2.233721 1.220307 3.400659 4.432998 0.000000 6 C 2.358885 2.322004 1.491641 2.504982 3.529735 7 H 3.305601 3.308984 2.239840 2.940012 4.498777 8 C 2.357000 1.486768 2.321437 3.528432 2.504423 9 H 3.312059 2.237827 3.317264 4.505592 2.942070 10 C 3.805203 3.785594 2.904087 3.432837 4.823375 11 H 4.169842 4.455630 3.001830 3.153822 5.573324 12 C 3.865009 2.938322 3.880544 4.923777 3.423119 13 H 4.242557 3.064303 4.555958 5.674444 3.169688 14 C 4.753826 4.340029 3.960397 4.677807 5.295314 15 H 5.744212 5.383642 4.909527 5.486385 6.294718 16 H 4.998685 4.618447 4.066204 4.752608 5.654749 17 C 4.779183 3.951511 4.404720 5.374210 4.639292 18 H 5.776912 4.922615 5.442147 6.361969 5.477115 19 H 5.035123 4.060096 4.704830 5.755876 4.707991 20 C 3.521459 3.506367 3.046973 3.587342 4.323750 21 H 3.731853 4.049974 3.286409 3.493437 4.801511 22 C 3.549874 3.051810 3.560734 4.391066 3.561662 23 H 3.781110 3.326111 4.110983 4.870101 3.504591 6 7 8 9 10 6 C 0.000000 7 H 1.093899 0.000000 8 C 1.394305 2.199766 0.000000 9 H 2.204623 2.621322 1.092431 0.000000 10 C 2.182317 2.497795 2.897703 3.598293 0.000000 11 H 2.550492 2.567487 3.628700 4.359520 1.102206 12 C 3.005993 3.725545 2.262751 2.528186 2.708120 13 H 3.747283 4.492112 2.663883 2.647006 3.796609 14 C 2.759276 2.766535 3.094531 3.346513 1.491164 15 H 3.820430 3.758942 4.198553 4.429657 2.118994 16 H 2.718545 2.298886 3.218670 3.281590 2.150646 17 C 3.164058 3.456593 2.778923 2.738551 2.520763 18 H 4.260265 4.526228 3.859046 3.761946 3.255934 19 H 3.318364 3.430298 2.753087 2.283492 3.294063 20 C 2.782620 3.495904 3.099162 3.946025 1.385426 21 H 3.471202 4.188825 3.936336 4.884762 2.168766 22 C 3.150489 4.017788 2.807245 3.485217 2.389772 23 H 3.996696 4.958954 3.522766 4.210329 3.392393 11 12 13 14 15 11 H 0.000000 12 C 3.801095 0.000000 13 H 4.880534 1.101922 0.000000 14 C 2.213382 2.518678 3.510732 0.000000 15 H 2.592760 3.255069 4.218597 1.125531 0.000000 16 H 2.502691 3.288815 4.167648 1.122124 1.806033 17 C 3.514368 1.488414 2.211980 1.524868 2.171446 18 H 4.212775 2.118337 2.607873 2.167853 2.256011 19 H 4.182104 2.146101 2.486774 2.184584 2.909526 20 C 2.155623 2.389140 3.389590 2.480439 2.952858 21 H 2.499279 3.391194 4.304286 3.454569 3.771081 22 C 3.389506 1.382186 2.157363 2.878198 3.448196 23 H 4.304015 2.165420 2.503308 3.969909 4.461931 16 17 18 19 20 16 H 0.000000 17 C 2.179129 0.000000 18 H 2.901028 1.125926 0.000000 19 H 2.296086 1.122229 1.805431 0.000000 20 C 3.380442 2.878655 3.446756 3.826167 0.000000 21 H 4.302468 3.970013 4.459803 4.926166 1.100535 22 C 3.823726 2.478877 2.954421 3.376175 1.401199 23 H 4.923966 3.452583 3.772901 4.296161 2.175749 21 22 23 21 H 0.000000 22 C 2.175832 0.000000 23 H 2.513928 1.100875 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 -2.240487 0.067734 0.186666 2 6 0 -1.474360 1.170708 -0.245924 3 6 0 -1.569156 -1.102515 -0.211978 4 8 0 -2.058560 -2.159053 0.152838 5 8 0 -1.876638 2.269887 0.099224 6 6 0 -0.362694 -0.722313 -1.002477 7 1 0 -0.048422 -1.356216 -1.836752 8 6 0 -0.309736 0.670830 -1.023260 9 1 0 0.076288 1.262061 -1.856830 10 6 0 1.280545 -1.372248 0.278094 11 1 0 1.081314 -2.452822 0.191337 12 6 0 1.410190 1.332742 0.289664 13 1 0 1.288030 2.423333 0.190062 14 6 0 2.363521 -0.826403 -0.589537 15 1 0 3.338397 -1.241695 -0.210103 16 1 0 2.236643 -1.198610 -1.640501 17 6 0 2.434070 0.696822 -0.583634 18 1 0 3.445494 1.011758 -0.202128 19 1 0 2.342218 1.095018 -1.628814 20 6 0 0.954728 -0.706307 1.448466 21 1 0 0.533067 -1.245805 2.310047 22 6 0 1.017258 0.693494 1.450441 23 1 0 0.646256 1.265569 2.314740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510565 0.8222152 0.6338810 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 465.5534962678 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.002655 0.011540 -0.006650 Ang= -1.56 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) = -0.480278004782E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000617344 -0.000446560 0.001450526 2 6 -0.001396010 -0.002298678 0.006251365 3 6 -0.002146525 0.002576605 0.005299889 4 8 0.000850820 0.000007597 -0.001627910 5 8 0.000881227 0.000101001 -0.002065253 6 6 0.004748063 0.003092725 -0.005414064 7 1 -0.006399549 0.003715862 0.004805483 8 6 0.004522090 -0.007416135 -0.005960796 9 1 -0.006045789 -0.003559717 0.004450071 10 6 -0.006100657 0.006576415 0.001164170 11 1 0.000242130 0.000164911 -0.001199116 12 6 -0.003854603 -0.003515042 -0.000657857 13 1 0.001248615 0.000577470 -0.001570970 14 6 0.003372235 -0.001473516 -0.003282925 15 1 0.000035381 0.000183379 -0.000329283 16 1 -0.000474803 -0.000012805 -0.000023902 17 6 0.002521551 0.001665589 -0.003141738 18 1 0.000119076 -0.000639319 -0.000286130 19 1 -0.000626656 0.000643779 -0.000219734 20 6 0.002343407 0.002014275 0.001541608 21 1 0.001884292 -0.000363136 -0.000691237 22 6 0.002600978 -0.002130742 0.002369637 23 1 0.002292071 0.000536042 -0.000861832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416135 RMS 0.002987257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007894466 RMS 0.001536754 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 --- -0.07005 0.00171 0.00237 0.00422 0.00754 Eigenvalues --- 0.01002 0.01148 0.01543 0.01720 0.02046 Eigenvalues --- 0.02263 0.02492 0.02870 0.03042 0.03247 Eigenvalues --- 0.03296 0.03397 0.03634 0.03673 0.03734 Eigenvalues --- 0.04104 0.04189 0.04383 0.04707 0.04987 Eigenvalues --- 0.05407 0.06390 0.06808 0.07089 0.07244 Eigenvalues --- 0.08163 0.09542 0.10126 0.10233 0.10696 Eigenvalues --- 0.13750 0.15417 0.16390 0.17173 0.20095 Eigenvalues --- 0.27889 0.29049 0.29555 0.30016 0.30171 Eigenvalues --- 0.32351 0.32395 0.32452 0.33063 0.33513 Eigenvalues --- 0.34000 0.34164 0.36252 0.36831 0.37811 Eigenvalues --- 0.38259 0.38995 0.41534 0.45714 0.56772 Eigenvalues --- 0.69227 1.18838 1.19653 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D20 1 -0.59666 -0.56651 0.13705 -0.12940 -0.12799 D57 D6 D72 D9 D65 1 0.12263 -0.12050 -0.11754 -0.11634 0.11266 RFO step: Lambda0=3.775560764D-06 Lambda=-6.48798239D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04472847 RMS(Int)= 0.00434723 Iteration 2 RMS(Cart)= 0.00697736 RMS(Int)= 0.00042708 Iteration 3 RMS(Cart)= 0.00001058 RMS(Int)= 0.00042701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66621 0.00162 0.00000 -0.00784 -0.00812 2.65809 R2 2.65846 0.00227 0.00000 0.00468 0.00447 2.66294 R3 2.30605 -0.00032 0.00000 -0.00054 -0.00054 2.30550 R4 2.80958 0.00160 0.00000 0.01005 0.01008 2.81966 R5 2.30584 -0.00016 0.00000 -0.00030 -0.00030 2.30554 R6 2.81879 0.00121 0.00000 -0.00750 -0.00735 2.81144 R7 2.06717 0.00058 0.00000 -0.00549 -0.00549 2.06168 R8 2.63485 0.00789 0.00000 0.04162 0.04122 2.67607 R9 4.12398 -0.00315 0.00000 0.07081 0.07075 4.19473 R10 2.06440 0.00069 0.00000 0.00051 0.00051 2.06490 R11 4.27598 -0.00607 0.00000 -0.25705 -0.25741 4.01857 R12 2.08287 0.00029 0.00000 -0.00191 -0.00191 2.08096 R13 2.81789 0.00124 0.00000 -0.00244 -0.00233 2.81556 R14 2.61808 0.00299 0.00000 0.00570 0.00643 2.62451 R15 2.08233 -0.00022 0.00000 0.00260 0.00260 2.08493 R16 2.81269 0.00212 0.00000 0.00439 0.00447 2.81716 R17 2.61195 0.00378 0.00000 0.02010 0.01982 2.63177 R18 2.12695 -0.00009 0.00000 0.00113 0.00113 2.12808 R19 2.12051 -0.00002 0.00000 0.00044 0.00044 2.12095 R20 2.88158 0.00200 0.00000 -0.00325 -0.00302 2.87857 R21 2.12769 0.00000 0.00000 -0.00041 -0.00041 2.12728 R22 2.12071 -0.00007 0.00000 -0.00022 -0.00022 2.12049 R23 2.07971 -0.00001 0.00000 -0.00065 -0.00065 2.07906 R24 2.64788 0.00403 0.00000 0.00885 0.00932 2.65721 R25 2.08035 -0.00007 0.00000 -0.00140 -0.00140 2.07895 A1 1.87999 0.00216 0.00000 0.00607 0.00572 1.88572 A2 2.02465 0.00060 0.00000 0.00447 0.00442 2.02907 A3 1.89950 -0.00078 0.00000 0.00493 0.00488 1.90438 A4 2.35880 0.00018 0.00000 -0.00902 -0.00907 2.34973 A5 2.03103 0.00036 0.00000 -0.00558 -0.00567 2.02536 A6 1.90087 -0.00060 0.00000 0.00412 0.00427 1.90514 A7 2.35118 0.00024 0.00000 0.00159 0.00149 2.35267 A8 2.08155 0.00111 0.00000 0.02256 0.02005 2.10160 A9 1.86847 -0.00055 0.00000 -0.00247 -0.00279 1.86568 A10 1.79480 -0.00081 0.00000 -0.02361 -0.02374 1.77107 A11 2.16124 0.00139 0.00000 0.03491 0.03331 2.19455 A12 1.62945 -0.00312 0.00000 -0.05935 -0.05815 1.57130 A13 1.85221 0.00097 0.00000 -0.00350 -0.00373 1.84849 A14 1.87380 -0.00026 0.00000 -0.01070 -0.01059 1.86321 A15 2.08723 0.00095 0.00000 0.01723 0.01636 2.10359 A16 1.76572 -0.00046 0.00000 -0.01719 -0.01667 1.74905 A17 2.17190 0.00125 0.00000 0.01783 0.01782 2.18971 A18 1.88862 -0.00050 0.00000 0.01393 0.01313 1.90175 A19 1.58663 -0.00223 0.00000 -0.03621 -0.03597 1.55066 A20 1.68070 0.00081 0.00000 0.01942 0.01930 1.70000 A21 1.66736 -0.00173 0.00000 -0.02916 -0.02910 1.63827 A22 1.74718 -0.00177 0.00000 -0.05729 -0.05658 1.69060 A23 2.03124 0.00022 0.00000 0.00308 0.00276 2.03400 A24 2.08889 -0.00010 0.00000 0.01125 0.01068 2.09957 A25 2.07873 0.00105 0.00000 0.01506 0.01325 2.09199 A26 1.72420 -0.00098 0.00000 -0.01732 -0.01756 1.70665 A27 1.62828 -0.00089 0.00000 0.03247 0.03297 1.66125 A28 1.70713 -0.00073 0.00000 0.00420 0.00385 1.71098 A29 2.03318 0.00059 0.00000 -0.00335 -0.00320 2.02998 A30 2.09686 -0.00007 0.00000 -0.00869 -0.00834 2.08852 A31 2.08369 0.00051 0.00000 0.00480 0.00403 2.08773 A32 1.87322 -0.00048 0.00000 -0.00361 -0.00355 1.86967 A33 1.91922 0.00024 0.00000 0.00366 0.00333 1.92255 A34 1.97905 0.00072 0.00000 0.00664 0.00705 1.98610 A35 1.86637 -0.00010 0.00000 -0.00568 -0.00562 1.86074 A36 1.90413 -0.00034 0.00000 -0.00016 -0.00054 1.90360 A37 1.91792 -0.00010 0.00000 -0.00165 -0.00155 1.91638 A38 1.97929 0.00066 0.00000 0.00091 0.00131 1.98060 A39 1.87510 -0.00033 0.00000 -0.00135 -0.00165 1.87345 A40 1.91617 0.00027 0.00000 0.00624 0.00629 1.92246 A41 1.89894 -0.00034 0.00000 0.00260 0.00243 1.90136 A42 1.92522 -0.00022 0.00000 -0.00366 -0.00374 1.92148 A43 1.86486 -0.00011 0.00000 -0.00509 -0.00503 1.85984 A44 2.11277 0.00018 0.00000 0.00087 0.00020 2.11297 A45 2.06110 -0.00003 0.00000 -0.00042 0.00048 2.06158 A46 2.10101 -0.00018 0.00000 -0.00423 -0.00488 2.09613 A47 2.06409 -0.00011 0.00000 -0.00133 -0.00139 2.06270 A48 2.11158 0.00030 0.00000 -0.00034 -0.00044 2.11114 A49 2.10041 -0.00022 0.00000 -0.00106 -0.00114 2.09927 D1 -3.06049 0.00033 0.00000 -0.04539 -0.04539 -3.10588 D2 0.06144 0.00046 0.00000 -0.02916 -0.02912 0.03232 D3 3.06890 -0.00021 0.00000 0.03323 0.03319 3.10209 D4 -0.05945 -0.00037 0.00000 0.02510 0.02501 -0.03444 D5 -0.03998 -0.00032 0.00000 0.02241 0.02229 -0.01769 D6 2.56400 0.00317 0.00000 0.06647 0.06683 2.63083 D7 -2.01734 0.00052 0.00000 0.01808 0.01837 -1.99897 D8 3.07656 -0.00016 0.00000 0.04338 0.04308 3.11963 D9 -0.60265 0.00333 0.00000 0.08743 0.08762 -0.51503 D10 1.09919 0.00068 0.00000 0.03905 0.03916 1.13835 D11 -2.53240 -0.00324 0.00000 -0.10407 -0.10402 -2.63642 D12 0.03464 0.00007 0.00000 -0.01154 -0.01136 0.02329 D13 1.98212 0.00061 0.00000 -0.02624 -0.02619 1.95593 D14 0.62588 -0.00344 0.00000 -0.11425 -0.11430 0.51158 D15 -3.09026 -0.00013 0.00000 -0.02172 -0.02164 -3.11190 D16 -1.14279 0.00041 0.00000 -0.03641 -0.03647 -1.17926 D17 0.00323 0.00015 0.00000 -0.00658 -0.00655 -0.00332 D18 -2.56799 -0.00340 0.00000 -0.05242 -0.05266 -2.62064 D19 1.89605 -0.00071 0.00000 -0.02490 -0.02468 1.87137 D20 2.53744 0.00349 0.00000 0.08528 0.08598 2.62343 D21 -0.03377 -0.00006 0.00000 0.03945 0.03988 0.00610 D22 -1.85293 0.00263 0.00000 0.06697 0.06785 -1.78507 D23 -1.90446 0.00087 0.00000 0.02248 0.02275 -1.88172 D24 1.80751 -0.00268 0.00000 -0.02335 -0.02336 1.78415 D25 -0.01165 0.00001 0.00000 0.00417 0.00462 -0.00703 D26 1.16930 0.00077 0.00000 0.01750 0.01781 1.18711 D27 -3.06529 0.00082 0.00000 0.01879 0.01843 -3.04686 D28 -0.95510 0.00107 0.00000 0.01411 0.01513 -0.93996 D29 -0.94321 0.00071 0.00000 0.01663 0.01659 -0.92663 D30 1.10538 0.00076 0.00000 0.01792 0.01721 1.12259 D31 -3.06761 0.00101 0.00000 0.01324 0.01391 -3.05370 D32 3.12880 0.00018 0.00000 0.00393 0.00406 3.13286 D33 -1.10579 0.00024 0.00000 0.00521 0.00468 -1.10111 D34 1.00441 0.00048 0.00000 0.00054 0.00138 1.00579 D35 -1.14333 -0.00078 0.00000 -0.02235 -0.02243 -1.16576 D36 3.08991 -0.00107 0.00000 -0.02304 -0.02304 3.06686 D37 0.99087 -0.00131 0.00000 -0.03480 -0.03460 0.95627 D38 -3.10948 -0.00012 0.00000 -0.00782 -0.00782 -3.11731 D39 1.12375 -0.00040 0.00000 -0.00851 -0.00844 1.11531 D40 -0.97529 -0.00064 0.00000 -0.02027 -0.01999 -0.99528 D41 0.95859 -0.00039 0.00000 -0.01557 -0.01535 0.94324 D42 -1.09136 -0.00068 0.00000 -0.01627 -0.01596 -1.10732 D43 3.09279 -0.00092 0.00000 -0.02802 -0.02751 3.06527 D44 -2.94132 -0.00078 0.00000 -0.04333 -0.04302 -2.98435 D45 -0.91719 -0.00104 0.00000 -0.05017 -0.04992 -0.96712 D46 1.23774 -0.00047 0.00000 -0.04476 -0.04426 1.19348 D47 -1.19863 -0.00072 0.00000 -0.03596 -0.03587 -1.23450 D48 0.82550 -0.00098 0.00000 -0.04279 -0.04277 0.78273 D49 2.98043 -0.00041 0.00000 -0.03738 -0.03710 2.94333 D50 1.51250 0.00208 0.00000 0.03756 0.03767 1.55018 D51 -2.74655 0.00181 0.00000 0.03072 0.03077 -2.71578 D52 -0.59162 0.00238 0.00000 0.03613 0.03644 -0.55518 D53 1.84253 -0.00016 0.00000 0.00201 0.00197 1.84450 D54 -1.16139 0.00012 0.00000 0.03348 0.03343 -1.12796 D55 0.03982 0.00002 0.00000 0.01120 0.01142 0.05124 D56 -2.96410 0.00030 0.00000 0.04268 0.04288 -2.92122 D57 -2.65695 -0.00296 0.00000 -0.06278 -0.06298 -2.71993 D58 0.62232 -0.00268 0.00000 -0.03131 -0.03152 0.59079 D59 -1.17593 -0.00089 0.00000 -0.02951 -0.02975 -1.20569 D60 3.00819 -0.00065 0.00000 -0.03239 -0.03247 2.97573 D61 0.98640 -0.00048 0.00000 -0.02888 -0.02889 0.95751 D62 -2.94778 0.00059 0.00000 -0.02632 -0.02654 -2.97432 D63 1.23635 0.00082 0.00000 -0.02920 -0.02925 1.20709 D64 -0.78545 0.00099 0.00000 -0.02569 -0.02567 -0.81112 D65 0.58465 -0.00216 0.00000 -0.00486 -0.00495 0.57970 D66 -1.51441 -0.00193 0.00000 -0.00774 -0.00767 -1.52207 D67 2.74698 -0.00176 0.00000 -0.00423 -0.00408 2.74290 D68 1.10575 0.00127 0.00000 0.05664 0.05703 1.16278 D69 -1.90852 0.00157 0.00000 0.08098 0.08126 -1.82727 D70 2.93750 -0.00039 0.00000 0.03606 0.03614 2.97364 D71 -0.07677 -0.00008 0.00000 0.06040 0.06037 -0.01640 D72 -0.60936 0.00262 0.00000 0.01516 0.01511 -0.59425 D73 2.65955 0.00292 0.00000 0.03950 0.03934 2.69889 D74 0.00264 -0.00027 0.00000 -0.02049 -0.02014 -0.01749 D75 2.08812 -0.00049 0.00000 -0.01983 -0.01971 2.06842 D76 -2.15474 -0.00094 0.00000 -0.02654 -0.02648 -2.18123 D77 -2.08390 0.00011 0.00000 -0.02008 -0.01981 -2.10371 D78 0.00158 -0.00011 0.00000 -0.01942 -0.01938 -0.01780 D79 2.04190 -0.00057 0.00000 -0.02613 -0.02616 2.01574 D80 2.15828 0.00049 0.00000 -0.01218 -0.01184 2.14644 D81 -2.03943 0.00027 0.00000 -0.01152 -0.01141 -2.05084 D82 0.00089 -0.00019 0.00000 -0.01823 -0.01819 -0.01729 D83 -0.00877 0.00014 0.00000 0.00485 0.00483 -0.00394 D84 3.00635 -0.00013 0.00000 -0.01928 -0.01917 2.98718 D85 -3.01365 0.00038 0.00000 0.03569 0.03557 -2.97809 D86 0.00147 0.00012 0.00000 0.01156 0.01156 0.01302 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.250602 0.001800 NO RMS Displacement 0.050641 0.001200 NO Predicted change in Energy=-3.875706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.127857 0.013836 0.252386 2 6 0 1.424296 -1.125093 -0.179323 3 6 0 1.425240 1.153528 -0.187137 4 8 0 1.889438 2.231065 0.147419 5 8 0 1.885312 -2.203661 0.156239 6 6 0 0.240313 0.722191 -0.976628 7 1 0 -0.155883 1.357726 -1.769973 8 6 0 0.235390 -0.693905 -0.971124 9 1 0 -0.162373 -1.329553 -1.765937 10 6 0 -1.425613 1.341674 0.353127 11 1 0 -1.288585 2.429866 0.254688 12 6 0 -1.329621 -1.374555 0.297578 13 1 0 -1.150562 -2.457677 0.187825 14 6 0 -2.474573 0.722469 -0.504866 15 1 0 -3.471905 1.056075 -0.102119 16 1 0 -2.402088 1.120063 -1.551934 17 6 0 -2.430817 -0.800015 -0.526858 18 1 0 -3.400238 -1.199367 -0.117022 19 1 0 -2.354681 -1.168245 -1.584094 20 6 0 -0.984060 0.680060 1.491612 21 1 0 -0.536003 1.232126 2.331187 22 6 0 -0.931595 -0.724809 1.463314 23 1 0 -0.453936 -1.278731 2.285083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406602 0.000000 3 C 1.409165 2.278634 0.000000 4 O 2.232479 3.403955 1.220038 0.000000 5 O 2.232794 1.220020 3.405920 4.434737 0.000000 6 C 2.361157 2.334517 1.487750 2.501958 3.542601 7 H 3.333383 3.345373 2.246557 2.936401 4.534341 8 C 2.362055 1.492102 2.333107 3.541534 2.504507 9 H 3.335188 2.253146 3.343474 4.533085 2.941402 10 C 3.794792 3.806628 2.907688 3.438443 4.854935 11 H 4.184409 4.492863 3.031352 3.186041 5.617196 12 C 3.726101 2.806016 3.770333 4.835843 3.323130 13 H 4.106163 2.922408 4.451534 5.588160 3.046646 14 C 4.717833 4.326735 3.936408 4.663253 5.292249 15 H 5.706948 5.360618 4.898852 5.494257 6.276336 16 H 4.999971 4.643920 4.063525 4.747559 5.687424 17 C 4.695858 3.884373 4.336003 5.320404 4.589751 18 H 5.671698 4.825508 5.369010 6.310187 5.387051 19 H 4.986293 4.031861 4.650798 5.706661 4.698764 20 C 3.415195 3.442495 2.974407 3.531212 4.281631 21 H 3.591907 3.962564 3.192900 3.413134 4.732632 22 C 3.372268 2.899777 3.436104 4.292668 3.439537 23 H 3.531040 3.102363 3.944497 4.730716 3.295384 6 7 8 9 10 6 C 0.000000 7 H 1.090996 0.000000 8 C 1.416116 2.236168 0.000000 9 H 2.234909 2.687290 1.092699 0.000000 10 C 2.219756 2.473869 2.942134 3.636160 0.000000 11 H 2.601888 2.555729 3.685520 4.414126 1.101194 12 C 2.912841 3.621849 2.126535 2.371200 2.718492 13 H 3.660881 4.402233 2.524859 2.462999 3.812879 14 C 2.755570 2.716684 3.093123 3.338766 1.489928 15 H 3.828421 3.724074 4.190660 4.405963 2.115686 16 H 2.733416 2.269243 3.253323 3.326069 2.152179 17 C 3.107144 3.372908 2.705050 2.638478 2.524211 18 H 4.205344 4.449361 3.768657 3.635882 3.252241 19 H 3.267531 3.354070 2.703553 2.205742 3.303889 20 C 2.755553 3.432644 3.072443 3.914759 1.388830 21 H 3.435744 4.120653 3.899987 4.846465 2.171664 22 C 3.069283 3.923370 2.699870 3.374238 2.397273 23 H 3.889014 4.845949 3.379360 4.061817 3.397518 11 12 13 14 15 11 H 0.000000 12 C 3.804884 0.000000 13 H 4.889949 1.103296 0.000000 14 C 2.213299 2.520385 3.513709 0.000000 15 H 2.604131 3.264521 4.221274 1.126130 0.000000 16 H 2.493863 3.285422 4.170528 1.122357 1.802932 17 C 3.513921 1.490779 2.213067 1.523271 2.170100 18 H 4.215279 2.118971 2.595634 2.168117 2.256629 19 H 4.179004 2.152673 2.500447 2.180345 2.896901 20 C 2.164379 2.401369 3.401908 2.491857 2.978378 21 H 2.512530 3.400027 4.311187 3.472895 3.817262 22 C 3.397086 1.392672 2.162788 2.889486 3.474953 23 H 4.309621 2.173979 2.504735 3.983917 4.500909 16 17 18 19 20 16 H 0.000000 17 C 2.176765 0.000000 18 H 2.904313 1.125710 0.000000 19 H 2.289024 1.122113 1.801793 0.000000 20 C 3.386381 2.891012 3.458015 3.841197 0.000000 21 H 4.309693 3.986018 4.484387 4.939513 1.100190 22 C 3.828528 2.492811 2.969321 3.392419 1.406133 23 H 4.926683 3.470481 3.802250 4.312258 2.178874 21 22 23 21 H 0.000000 22 C 2.176991 0.000000 23 H 2.512621 1.100133 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 -2.190088 0.013508 0.186214 2 6 0 -1.465071 1.142861 -0.235026 3 6 0 -1.500494 -1.135450 -0.249791 4 8 0 -1.984289 -2.206774 0.076861 5 8 0 -1.912996 2.227334 0.099233 6 6 0 -0.301357 -0.719884 -1.026176 7 1 0 0.093038 -1.359066 -1.817487 8 6 0 -0.275013 0.695952 -1.016309 9 1 0 0.140241 1.327781 -1.805199 10 6 0 1.341655 -1.368457 0.318138 11 1 0 1.189127 -2.454152 0.215030 12 6 0 1.287426 1.349066 0.269916 13 1 0 1.125915 2.435097 0.161693 14 6 0 2.408379 -0.762781 -0.527522 15 1 0 3.396476 -1.112668 -0.115923 16 1 0 2.340306 -1.156194 -1.576463 17 6 0 2.387939 0.760250 -0.545307 18 1 0 3.359174 1.143636 -0.124664 19 1 0 2.327930 1.132653 -1.602119 20 6 0 0.898868 -0.703510 1.454199 21 1 0 0.434151 -1.251133 2.287605 22 6 0 0.868000 0.702070 1.429664 23 1 0 0.390635 1.260804 2.248340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547730 0.8487891 0.6464316 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 467.7352833525 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.003756 0.011366 -0.014143 Ang= -2.12 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) = -0.507042218634E-01 A.U. after 15 cycles NFock= 14 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 -0.000332870 -0.000124638 0.001368048 2 6 -0.001541323 0.000729903 -0.000662420 3 6 -0.002951614 -0.000024919 0.000370231 4 8 0.001007155 0.001217761 -0.000469957 5 8 0.000843319 -0.001347672 -0.000420027 6 6 0.000396017 -0.009681936 0.001674176 7 1 -0.002633412 0.001003373 0.001748583 8 6 0.003005711 0.009014288 -0.000417193 9 1 0.000134275 -0.000618717 -0.000549412 10 6 0.001783537 -0.001048467 -0.002844642 11 1 -0.000209903 0.000290247 -0.000098716 12 6 -0.000758278 -0.000825120 0.001065146 13 1 -0.000223467 0.000131708 -0.000126483 14 6 0.000844218 0.000307679 -0.000924613 15 1 -0.000258503 -0.000006123 -0.000313315 16 1 0.000068930 0.000237411 0.000089387 17 6 -0.000549908 0.000562093 0.000474839 18 1 -0.000336103 -0.000211651 -0.000171608 19 1 -0.000178895 0.000177979 -0.000074748 20 6 0.002400189 -0.008729996 -0.000481240 21 1 0.000266636 -0.000046767 -0.000171631 22 6 -0.001422220 0.008785474 0.001255497 23 1 0.000646509 0.000208089 -0.000319903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009681936 RMS 0.002408078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007840431 RMS 0.001085947 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06995 0.00151 0.00220 0.00546 0.00976 Eigenvalues --- 0.01128 0.01380 0.01503 0.01704 0.02040 Eigenvalues --- 0.02254 0.02560 0.02821 0.03044 0.03212 Eigenvalues --- 0.03243 0.03360 0.03664 0.03671 0.03732 Eigenvalues --- 0.04129 0.04231 0.04509 0.04605 0.04942 Eigenvalues --- 0.05355 0.06365 0.06796 0.07085 0.07242 Eigenvalues --- 0.08182 0.09524 0.10083 0.10161 0.10655 Eigenvalues --- 0.13720 0.15350 0.16472 0.17146 0.20352 Eigenvalues --- 0.27878 0.29074 0.29638 0.30017 0.30121 Eigenvalues --- 0.32351 0.32394 0.32451 0.33075 0.33513 Eigenvalues --- 0.34021 0.34157 0.36255 0.36830 0.37800 Eigenvalues --- 0.38256 0.38988 0.41541 0.45701 0.56764 Eigenvalues --- 0.69763 1.18839 1.19661 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D20 1 0.60578 0.56183 -0.13681 0.12775 0.12663 D57 D6 D72 D9 D65 1 -0.12164 0.11921 0.11745 0.11382 -0.11315 RFO step: Lambda0=6.385784899D-06 Lambda=-2.38156605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04294216 RMS(Int)= 0.00111849 Iteration 2 RMS(Cart)= 0.00134468 RMS(Int)= 0.00042867 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00042867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65809 -0.00037 0.00000 0.00337 0.00350 2.66159 R2 2.66294 -0.00005 0.00000 -0.00019 -0.00038 2.66256 R3 2.30550 0.00139 0.00000 0.00065 0.00065 2.30616 R4 2.81966 -0.00074 0.00000 0.00172 0.00199 2.82165 R5 2.30554 0.00133 0.00000 0.00066 0.00066 2.30620 R6 2.81144 -0.00077 0.00000 0.00114 0.00089 2.81233 R7 2.06168 0.00027 0.00000 0.00314 0.00314 2.06483 R8 2.67607 -0.00705 0.00000 -0.03357 -0.03326 2.64281 R9 4.19473 -0.00438 0.00000 -0.12858 -0.12831 4.06642 R10 2.06490 0.00071 0.00000 0.00304 0.00304 2.06794 R11 4.01857 0.00133 0.00000 0.06066 0.06056 4.07912 R12 2.08096 0.00027 0.00000 0.00389 0.00389 2.08485 R13 2.81556 -0.00066 0.00000 0.00116 0.00093 2.81649 R14 2.62451 0.00088 0.00000 0.00577 0.00596 2.63046 R15 2.08493 -0.00015 0.00000 -0.00036 -0.00036 2.08456 R16 2.81716 0.00043 0.00000 0.00124 0.00100 2.81816 R17 2.63177 0.00098 0.00000 0.00491 0.00503 2.63680 R18 2.12808 0.00012 0.00000 -0.00005 -0.00005 2.12803 R19 2.12095 0.00001 0.00000 0.00009 0.00009 2.12103 R20 2.87857 -0.00132 0.00000 -0.00140 -0.00199 2.87658 R21 2.12728 0.00030 0.00000 0.00140 0.00140 2.12869 R22 2.12049 0.00000 0.00000 -0.00013 -0.00013 2.12036 R23 2.07906 -0.00005 0.00000 0.00015 0.00015 2.07921 R24 2.65721 -0.00784 0.00000 -0.00863 -0.00831 2.64890 R25 2.07895 -0.00006 0.00000 0.00006 0.00006 2.07901 A1 1.88572 -0.00150 0.00000 -0.00332 -0.00449 1.88123 A2 2.02907 0.00035 0.00000 0.00152 0.00160 2.03067 A3 1.90438 -0.00025 0.00000 -0.00060 -0.00108 1.90330 A4 2.34973 -0.00010 0.00000 -0.00083 -0.00075 2.34898 A5 2.02536 0.00007 0.00000 0.00412 0.00464 2.02999 A6 1.90514 -0.00003 0.00000 -0.00425 -0.00545 1.89969 A7 2.35267 -0.00004 0.00000 0.00023 0.00074 2.35341 A8 2.10160 -0.00025 0.00000 -0.01001 -0.01240 2.08920 A9 1.86568 0.00066 0.00000 0.00995 0.00956 1.87523 A10 1.77107 -0.00141 0.00000 -0.03891 -0.03910 1.73197 A11 2.19455 0.00012 0.00000 0.02561 0.02681 2.22135 A12 1.57130 -0.00140 0.00000 -0.06252 -0.06328 1.50802 A13 1.84849 0.00174 0.00000 0.05344 0.05362 1.90211 A14 1.86321 0.00113 0.00000 0.00130 0.00057 1.86378 A15 2.10359 -0.00070 0.00000 -0.00773 -0.00782 2.09577 A16 1.74905 -0.00054 0.00000 0.00513 0.00534 1.75438 A17 2.18971 -0.00017 0.00000 0.01413 0.01482 2.20453 A18 1.90175 -0.00110 0.00000 -0.04173 -0.04195 1.85980 A19 1.55066 0.00090 0.00000 0.01977 0.02002 1.57068 A20 1.70000 0.00002 0.00000 0.01126 0.01151 1.71151 A21 1.63827 0.00091 0.00000 0.00973 0.01000 1.64827 A22 1.69060 -0.00122 0.00000 -0.00765 -0.00817 1.68243 A23 2.03400 -0.00087 0.00000 -0.00639 -0.00679 2.02720 A24 2.09957 0.00020 0.00000 -0.00323 -0.00306 2.09651 A25 2.09199 0.00079 0.00000 0.00500 0.00517 2.09716 A26 1.70665 0.00042 0.00000 0.02312 0.02337 1.73001 A27 1.66125 0.00057 0.00000 0.01558 0.01547 1.67672 A28 1.71098 -0.00131 0.00000 -0.03482 -0.03522 1.67576 A29 2.02998 -0.00055 0.00000 0.00265 0.00202 2.03201 A30 2.08852 0.00031 0.00000 -0.00720 -0.00685 2.08166 A31 2.08773 0.00039 0.00000 0.00358 0.00389 2.09162 A32 1.86967 0.00046 0.00000 0.00893 0.00894 1.87861 A33 1.92255 0.00003 0.00000 -0.00490 -0.00490 1.91764 A34 1.98610 -0.00079 0.00000 -0.00339 -0.00337 1.98273 A35 1.86074 -0.00022 0.00000 -0.00364 -0.00362 1.85712 A36 1.90360 0.00002 0.00000 -0.00444 -0.00426 1.89934 A37 1.91638 0.00052 0.00000 0.00732 0.00715 1.92352 A38 1.98060 -0.00074 0.00000 0.00108 0.00105 1.98165 A39 1.87345 0.00035 0.00000 -0.00671 -0.00671 1.86674 A40 1.92246 0.00034 0.00000 0.00857 0.00861 1.93107 A41 1.90136 0.00038 0.00000 0.00498 0.00522 1.90659 A42 1.92148 -0.00007 0.00000 -0.00463 -0.00486 1.91662 A43 1.85984 -0.00022 0.00000 -0.00367 -0.00365 1.85619 A44 2.11297 -0.00024 0.00000 -0.00282 -0.00275 2.11022 A45 2.06158 0.00047 0.00000 -0.00088 -0.00106 2.06052 A46 2.09613 -0.00020 0.00000 0.00394 0.00403 2.10016 A47 2.06270 0.00023 0.00000 -0.00035 -0.00071 2.06199 A48 2.11114 -0.00005 0.00000 -0.00390 -0.00387 2.10727 A49 2.09927 -0.00024 0.00000 0.00051 0.00048 2.09975 D1 -3.10588 -0.00010 0.00000 -0.09018 -0.09006 3.08725 D2 0.03232 -0.00029 0.00000 -0.06670 -0.06667 -0.03435 D3 3.10209 0.00060 0.00000 0.10403 0.10354 -3.07755 D4 -0.03444 0.00027 0.00000 0.08687 0.08640 0.05196 D5 -0.01769 0.00016 0.00000 0.02021 0.02027 0.00258 D6 2.63083 0.00064 0.00000 0.03864 0.03876 2.66958 D7 -1.99897 0.00121 0.00000 0.06337 0.06379 -1.93519 D8 3.11963 -0.00007 0.00000 0.04980 0.04970 -3.11386 D9 -0.51503 0.00040 0.00000 0.06823 0.06818 -0.44685 D10 1.13835 0.00098 0.00000 0.09296 0.09321 1.23156 D11 -2.63642 -0.00117 0.00000 -0.12883 -0.12865 -2.76507 D12 0.02329 -0.00013 0.00000 -0.07388 -0.07407 -0.05078 D13 1.95593 0.00143 0.00000 -0.02761 -0.02819 1.92774 D14 0.51158 -0.00159 0.00000 -0.15058 -0.15033 0.36125 D15 -3.11190 -0.00055 0.00000 -0.09563 -0.09575 3.07553 D16 -1.17926 0.00102 0.00000 -0.04935 -0.04987 -1.22913 D17 -0.00332 -0.00002 0.00000 0.03173 0.03183 0.02851 D18 -2.62064 -0.00036 0.00000 0.02034 0.02048 -2.60017 D19 1.87137 -0.00059 0.00000 0.02050 0.02074 1.89210 D20 2.62343 0.00097 0.00000 0.07741 0.07726 2.70069 D21 0.00610 0.00063 0.00000 0.06603 0.06591 0.07201 D22 -1.78507 0.00040 0.00000 0.06619 0.06617 -1.71891 D23 -1.88172 0.00058 0.00000 0.04941 0.04941 -1.83231 D24 1.78415 0.00024 0.00000 0.03802 0.03806 1.82220 D25 -0.00703 0.00001 0.00000 0.03818 0.03832 0.03129 D26 1.18711 -0.00070 0.00000 -0.03974 -0.03859 1.14852 D27 -3.04686 -0.00141 0.00000 -0.04287 -0.04188 -3.08873 D28 -0.93996 -0.00063 0.00000 -0.03717 -0.03608 -0.97604 D29 -0.92663 0.00006 0.00000 -0.00982 -0.01093 -0.93756 D30 1.12259 -0.00065 0.00000 -0.01295 -0.01421 1.10838 D31 -3.05370 0.00013 0.00000 -0.00725 -0.00842 -3.06211 D32 3.13286 0.00005 0.00000 -0.02626 -0.02690 3.10596 D33 -1.10111 -0.00066 0.00000 -0.02939 -0.03018 -1.13129 D34 1.00579 0.00012 0.00000 -0.02369 -0.02439 0.98140 D35 -1.16576 0.00050 0.00000 -0.04158 -0.04149 -1.20725 D36 3.06686 0.00087 0.00000 -0.05144 -0.05140 3.01546 D37 0.95627 0.00060 0.00000 -0.05191 -0.05189 0.90439 D38 -3.11731 -0.00015 0.00000 -0.03146 -0.03079 3.13509 D39 1.11531 0.00023 0.00000 -0.04132 -0.04070 1.07461 D40 -0.99528 -0.00004 0.00000 -0.04179 -0.04119 -1.03647 D41 0.94324 -0.00008 0.00000 -0.04512 -0.04482 0.89842 D42 -1.10732 0.00029 0.00000 -0.05498 -0.05473 -1.16206 D43 3.06527 0.00002 0.00000 -0.05545 -0.05522 3.01005 D44 -2.98435 -0.00035 0.00000 -0.00213 -0.00240 -2.98675 D45 -0.96712 -0.00034 0.00000 -0.00402 -0.00430 -0.97142 D46 1.19348 -0.00021 0.00000 -0.00067 -0.00116 1.19231 D47 -1.23450 0.00001 0.00000 0.01463 0.01463 -1.21988 D48 0.78273 0.00002 0.00000 0.01274 0.01273 0.79546 D49 2.94333 0.00016 0.00000 0.01609 0.01586 2.95919 D50 1.55018 0.00039 0.00000 0.00013 0.00023 1.55041 D51 -2.71578 0.00040 0.00000 -0.00176 -0.00167 -2.71745 D52 -0.55518 0.00054 0.00000 0.00160 0.00147 -0.55371 D53 1.84450 -0.00060 0.00000 -0.00876 -0.00878 1.83571 D54 -1.12796 -0.00077 0.00000 -0.01070 -0.01063 -1.13859 D55 0.05124 0.00009 0.00000 -0.01650 -0.01655 0.03469 D56 -2.92122 -0.00008 0.00000 -0.01844 -0.01839 -2.93961 D57 -2.71993 -0.00009 0.00000 -0.00090 -0.00091 -2.72084 D58 0.59079 -0.00027 0.00000 -0.00284 -0.00275 0.58804 D59 -1.20569 0.00087 0.00000 0.02422 0.02485 -1.18084 D60 2.97573 0.00061 0.00000 0.02192 0.02228 2.99801 D61 0.95751 0.00050 0.00000 0.02553 0.02590 0.98341 D62 -2.97432 0.00021 0.00000 -0.01060 -0.01029 -2.98461 D63 1.20709 -0.00005 0.00000 -0.01290 -0.01286 1.19423 D64 -0.81112 -0.00017 0.00000 -0.00929 -0.00925 -0.82037 D65 0.57970 -0.00024 0.00000 -0.00639 -0.00625 0.57345 D66 -1.52207 -0.00050 0.00000 -0.00869 -0.00882 -1.53089 D67 2.74290 -0.00061 0.00000 -0.00508 -0.00520 2.73769 D68 1.16278 -0.00017 0.00000 0.00357 0.00319 1.16597 D69 -1.82727 0.00037 0.00000 0.03152 0.03117 -1.79609 D70 2.97364 -0.00041 0.00000 0.00731 0.00735 2.98099 D71 -0.01640 0.00013 0.00000 0.03526 0.03533 0.01893 D72 -0.59425 -0.00015 0.00000 0.00540 0.00539 -0.58886 D73 2.69889 0.00039 0.00000 0.03335 0.03337 2.73226 D74 -0.01749 -0.00011 0.00000 0.00268 0.00270 -0.01480 D75 2.06842 0.00013 0.00000 -0.00165 -0.00150 2.06691 D76 -2.18123 0.00005 0.00000 -0.00581 -0.00564 -2.18687 D77 -2.10371 -0.00020 0.00000 -0.00335 -0.00348 -2.10720 D78 -0.01780 0.00004 0.00000 -0.00769 -0.00768 -0.02549 D79 2.01574 -0.00004 0.00000 -0.01184 -0.01183 2.00392 D80 2.14644 -0.00023 0.00000 -0.00057 -0.00069 2.14575 D81 -2.05084 0.00000 0.00000 -0.00490 -0.00489 -2.05573 D82 -0.01729 -0.00008 0.00000 -0.00905 -0.00904 -0.02633 D83 -0.00394 0.00039 0.00000 0.00021 0.00013 -0.00381 D84 2.98718 -0.00013 0.00000 -0.02794 -0.02812 2.95906 D85 -2.97809 0.00023 0.00000 -0.00104 -0.00103 -2.97911 D86 0.01302 -0.00029 0.00000 -0.02919 -0.02928 -0.01625 Item Value Threshold Converged? Maximum Force 0.007840 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.184107 0.001800 NO RMS Displacement 0.043079 0.001200 NO Predicted change in Energy=-1.434537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.063743 0.054248 0.349811 2 6 0 1.434567 -1.106471 -0.140709 3 6 0 1.373062 1.168807 -0.165844 4 8 0 1.834190 2.265038 0.107982 5 8 0 1.947256 -2.170856 0.165109 6 6 0 0.212030 0.688106 -0.963176 7 1 0 -0.232646 1.339817 -1.719113 8 6 0 0.259168 -0.709591 -0.971630 9 1 0 -0.090832 -1.364915 -1.775096 10 6 0 -1.383953 1.326825 0.331185 11 1 0 -1.234446 2.415701 0.235450 12 6 0 -1.359175 -1.387333 0.285788 13 1 0 -1.213531 -2.476267 0.186540 14 6 0 -2.460609 0.734933 -0.512517 15 1 0 -3.448168 1.089633 -0.103833 16 1 0 -2.388584 1.134651 -1.558857 17 6 0 -2.454247 -0.787180 -0.529461 18 1 0 -3.425969 -1.167177 -0.104898 19 1 0 -2.406596 -1.155563 -1.588239 20 6 0 -0.938879 0.657893 1.467869 21 1 0 -0.464278 1.205044 2.296106 22 6 0 -0.923461 -0.743564 1.444523 23 1 0 -0.423330 -1.306712 2.246454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408453 0.000000 3 C 1.408964 2.276248 0.000000 4 O 2.235792 3.404206 1.220387 0.000000 5 O 2.235794 1.220365 3.404787 4.437703 0.000000 6 C 2.356809 2.321972 1.488223 2.503097 3.529546 7 H 3.347616 3.354890 2.240578 2.909660 4.541706 8 C 2.363503 1.493154 2.327752 3.534781 2.505417 9 H 3.342372 2.250524 3.339525 4.519763 2.927070 10 C 3.675106 3.753355 2.805912 3.359540 4.833043 11 H 4.058027 4.435180 2.918027 3.074975 5.582534 12 C 3.714650 2.840032 3.768679 4.854793 3.400141 13 H 4.143753 2.999310 4.483436 5.636909 3.175580 14 C 4.655824 4.324513 3.873689 4.601254 5.322787 15 H 5.626631 5.354003 4.822280 5.415695 6.309812 16 H 4.963214 4.652984 4.011438 4.678456 5.718211 17 C 4.679033 3.921218 4.313513 5.302175 4.665856 18 H 5.642302 4.861048 5.337718 6.284480 5.472826 19 H 5.020319 4.105154 4.659583 5.706307 4.802195 20 C 3.260395 3.366564 2.876651 3.481683 4.246031 21 H 3.391649 3.858339 3.072186 3.345808 4.664048 22 C 3.279982 2.864430 3.394769 4.294493 3.451822 23 H 3.411011 3.031571 3.895432 4.735700 3.270844 6 7 8 9 10 6 C 0.000000 7 H 1.092660 0.000000 8 C 1.398517 2.236222 0.000000 9 H 2.228416 2.709026 1.094307 0.000000 10 C 2.151858 2.351467 2.923040 3.654319 0.000000 11 H 2.552172 2.445700 3.668157 4.432066 1.103254 12 C 2.887221 3.567358 2.158580 2.420008 2.714650 13 H 3.656135 4.376773 2.575139 2.518645 3.809655 14 C 2.710772 2.604914 3.113618 3.408711 1.490422 15 H 3.781104 3.607119 4.211249 4.482146 2.122848 16 H 2.705075 2.171599 3.279734 3.402096 2.149063 17 C 3.077923 3.297711 2.750300 2.733334 2.520963 18 H 4.172979 4.368984 3.813246 3.735211 3.252697 19 H 3.262977 3.312115 2.772254 2.332703 3.300338 20 C 2.689885 3.334763 3.042447 3.915069 1.391982 21 H 3.368610 4.024152 3.855813 4.828958 2.172912 22 C 3.022587 3.850493 2.690271 3.383089 2.395430 23 H 3.832062 4.771393 3.343414 4.035692 3.395080 11 12 13 14 15 11 H 0.000000 12 C 3.805412 0.000000 13 H 4.892257 1.103104 0.000000 14 C 2.210863 2.520806 3.515066 0.000000 15 H 2.602717 3.263596 4.218242 1.126103 0.000000 16 H 2.488506 3.289802 4.179221 1.122403 1.800511 17 C 3.511616 1.491307 2.214734 1.522220 2.165979 18 H 4.213742 2.114886 2.587187 2.171657 2.256919 19 H 4.177763 2.159348 2.513464 2.175792 2.886042 20 C 2.167050 2.399357 3.397086 2.498706 2.992187 21 H 2.511006 3.400388 4.308560 3.477744 3.831009 22 C 3.396988 1.395332 2.160768 2.894613 3.483126 23 H 4.307946 2.174055 2.497102 3.991333 4.518403 16 17 18 19 20 16 H 0.000000 17 C 2.181146 0.000000 18 H 2.913516 1.126453 0.000000 19 H 2.290473 1.122046 1.799877 0.000000 20 C 3.389692 2.893770 3.462672 3.844816 0.000000 21 H 4.309135 3.989080 4.490419 4.942995 1.100271 22 C 3.833349 2.498364 2.973668 3.401040 1.401736 23 H 4.929793 3.478540 3.816303 4.319845 2.175237 21 22 23 21 H 0.000000 22 C 2.175573 0.000000 23 H 2.512580 1.100163 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 -2.135621 -0.015026 0.244674 2 6 0 -1.473406 1.129793 -0.239682 3 6 0 -1.451115 -1.146344 -0.241896 4 8 0 -1.938482 -2.231715 0.029743 5 8 0 -1.975316 2.205818 0.042361 6 6 0 -0.261074 -0.693599 -1.012370 7 1 0 0.192041 -1.360273 -1.750027 8 6 0 -0.283483 0.704553 -1.035145 9 1 0 0.099158 1.345825 -1.835060 10 6 0 1.288536 -1.347039 0.330099 11 1 0 1.122576 -2.434059 0.240584 12 6 0 1.312513 1.366567 0.258688 13 1 0 1.188651 2.456825 0.145409 14 6 0 2.397423 -0.782123 -0.490022 15 1 0 3.367415 -1.149788 -0.051791 16 1 0 2.346225 -1.190784 -1.534130 17 6 0 2.418172 0.739633 -0.521357 18 1 0 3.384782 1.106949 -0.074544 19 1 0 2.405120 1.098379 -1.584427 20 6 0 0.825211 -0.659405 1.448179 21 1 0 0.319269 -1.190132 2.268513 22 6 0 0.834967 0.741813 1.411330 23 1 0 0.323652 1.321348 2.194308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615350 0.8605018 0.6517429 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 468.9661282908 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.004619 0.005771 -0.002897 Ang= 0.91 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) = -0.508215284752E-01 A.U. after 15 cycles NFock= 14 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 0.001059367 -0.000416243 -0.000848777 2 6 -0.000129082 -0.001019141 -0.001459132 3 6 0.000334905 -0.000287041 0.001792241 4 8 -0.000127181 0.000309541 0.000423027 5 8 -0.000259292 0.000019099 0.000684077 6 6 0.000721193 0.012556468 -0.002764255 7 1 0.001308255 -0.000957688 -0.002990917 8 6 0.000470707 -0.009413669 0.000608088 9 1 -0.001406605 0.000067283 0.001613907 10 6 -0.001186389 0.000358260 0.001142463 11 1 -0.000402769 -0.000294603 0.000626853 12 6 0.000214815 0.000143264 0.003088408 13 1 0.000419971 0.000669962 -0.001443398 14 6 -0.001055335 0.000220520 0.000694907 15 1 0.000076980 0.000419606 0.000102701 16 1 -0.000422590 -0.000367440 -0.000252379 17 6 0.001170306 -0.000739329 0.000283423 18 1 -0.000281649 0.000355428 -0.000228936 19 1 0.001100723 -0.000413632 0.000229173 20 6 -0.000599026 -0.005197759 0.000554296 21 1 0.000243173 -0.000060763 -0.000108335 22 6 -0.000830492 0.004035587 -0.002048332 23 1 -0.000419984 0.000012290 0.000300898 ------------------------------------------------------------------- Cartesian Forces: Max 0.012556468 RMS 0.002257122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008209680 RMS 0.001017657 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06993 0.00099 0.00247 0.00495 0.00985 Eigenvalues --- 0.01140 0.01344 0.01513 0.01729 0.02060 Eigenvalues --- 0.02268 0.02721 0.03033 0.03179 0.03227 Eigenvalues --- 0.03269 0.03350 0.03668 0.03682 0.03747 Eigenvalues --- 0.04133 0.04272 0.04493 0.04662 0.05200 Eigenvalues --- 0.05419 0.06369 0.06796 0.07085 0.07243 Eigenvalues --- 0.08181 0.09521 0.10067 0.10117 0.10628 Eigenvalues --- 0.13698 0.15300 0.16564 0.17116 0.20830 Eigenvalues --- 0.27892 0.29080 0.29773 0.30012 0.30126 Eigenvalues --- 0.32351 0.32395 0.32451 0.33096 0.33534 Eigenvalues --- 0.34137 0.34165 0.36263 0.36836 0.37813 Eigenvalues --- 0.38267 0.38993 0.41515 0.45701 0.56913 Eigenvalues --- 0.69756 1.18838 1.19663 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D73 1 0.60620 0.55767 -0.13757 0.13115 0.12916 D57 D6 D72 D9 D65 1 -0.12133 0.12005 0.11800 0.11557 -0.11386 RFO step: Lambda0=5.959950402D-06 Lambda=-1.34014071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01791949 RMS(Int)= 0.00023423 Iteration 2 RMS(Cart)= 0.00023460 RMS(Int)= 0.00011998 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 0.00100 0.00000 -0.00101 -0.00100 2.66059 R2 2.66256 0.00130 0.00000 0.00017 0.00016 2.66272 R3 2.30616 0.00005 0.00000 0.00043 0.00043 2.30659 R4 2.82165 -0.00058 0.00000 -0.00638 -0.00637 2.81529 R5 2.30620 0.00032 0.00000 0.00041 0.00041 2.30660 R6 2.81233 0.00106 0.00000 0.00081 0.00079 2.81313 R7 2.06483 0.00097 0.00000 -0.00037 -0.00037 2.06446 R8 2.64281 0.00821 0.00000 0.03001 0.03011 2.67292 R9 4.06642 0.00318 0.00000 0.02716 0.02728 4.09370 R10 2.06794 -0.00078 0.00000 -0.00238 -0.00238 2.06556 R11 4.07912 -0.00083 0.00000 -0.01533 -0.01539 4.06374 R12 2.08485 -0.00040 0.00000 -0.00081 -0.00081 2.08404 R13 2.81649 0.00029 0.00000 -0.00079 -0.00084 2.81565 R14 2.63046 0.00099 0.00000 0.00319 0.00325 2.63372 R15 2.08456 -0.00048 0.00000 -0.00123 -0.00123 2.08334 R16 2.81816 -0.00117 0.00000 0.00020 0.00015 2.81831 R17 2.63680 -0.00159 0.00000 -0.00638 -0.00642 2.63038 R18 2.12803 0.00010 0.00000 -0.00003 -0.00003 2.12800 R19 2.12103 0.00008 0.00000 -0.00002 -0.00002 2.12101 R20 2.87658 0.00057 0.00000 0.00136 0.00123 2.87781 R21 2.12869 0.00004 0.00000 -0.00075 -0.00075 2.12794 R22 2.12036 -0.00003 0.00000 0.00058 0.00058 2.12094 R23 2.07921 -0.00001 0.00000 0.00032 0.00032 2.07953 R24 2.64890 -0.00361 0.00000 -0.00635 -0.00632 2.64257 R25 2.07901 0.00002 0.00000 0.00053 0.00053 2.07954 A1 1.88123 0.00167 0.00000 0.00346 0.00343 1.88466 A2 2.03067 -0.00026 0.00000 -0.00194 -0.00194 2.02873 A3 1.90330 0.00010 0.00000 0.00057 0.00056 1.90385 A4 2.34898 0.00017 0.00000 0.00150 0.00150 2.35048 A5 2.02999 0.00015 0.00000 -0.00285 -0.00283 2.02716 A6 1.89969 -0.00029 0.00000 0.00536 0.00532 1.90501 A7 2.35341 0.00014 0.00000 -0.00258 -0.00257 2.35084 A8 2.08920 0.00098 0.00000 0.02480 0.02411 2.11331 A9 1.87523 -0.00105 0.00000 -0.01072 -0.01074 1.86450 A10 1.73197 0.00132 0.00000 0.01367 0.01322 1.74519 A11 2.22135 0.00000 0.00000 -0.02334 -0.02295 2.19841 A12 1.50802 0.00177 0.00000 0.04121 0.04073 1.54875 A13 1.90211 -0.00273 0.00000 -0.03297 -0.03282 1.86929 A14 1.86378 -0.00037 0.00000 0.00229 0.00213 1.86591 A15 2.09577 0.00003 0.00000 0.00119 0.00117 2.09694 A16 1.75438 0.00027 0.00000 0.00069 0.00061 1.75500 A17 2.20453 0.00041 0.00000 -0.00406 -0.00386 2.20066 A18 1.85980 0.00042 0.00000 0.02236 0.02235 1.88215 A19 1.57068 -0.00072 0.00000 -0.02018 -0.02017 1.55052 A20 1.71151 -0.00060 0.00000 -0.00121 -0.00118 1.71033 A21 1.64827 0.00035 0.00000 0.00334 0.00337 1.65164 A22 1.68243 0.00064 0.00000 0.01231 0.01229 1.69472 A23 2.02720 0.00047 0.00000 0.00492 0.00484 2.03204 A24 2.09651 0.00040 0.00000 -0.00820 -0.00821 2.08830 A25 2.09716 -0.00103 0.00000 -0.00217 -0.00219 2.09497 A26 1.73001 -0.00114 0.00000 -0.01296 -0.01308 1.71694 A27 1.67672 -0.00003 0.00000 -0.01455 -0.01460 1.66212 A28 1.67576 0.00102 0.00000 0.01482 0.01471 1.69048 A29 2.03201 -0.00018 0.00000 -0.01134 -0.01162 2.02039 A30 2.08166 0.00078 0.00000 0.01494 0.01505 2.09671 A31 2.09162 -0.00056 0.00000 0.00143 0.00151 2.09314 A32 1.87861 0.00033 0.00000 -0.00270 -0.00266 1.87595 A33 1.91764 0.00031 0.00000 0.00658 0.00657 1.92421 A34 1.98273 -0.00083 0.00000 -0.00462 -0.00466 1.97807 A35 1.85712 -0.00020 0.00000 -0.00065 -0.00065 1.85647 A36 1.89934 0.00002 0.00000 0.00565 0.00566 1.90500 A37 1.92352 0.00040 0.00000 -0.00398 -0.00395 1.91957 A38 1.98165 0.00076 0.00000 0.00162 0.00157 1.98321 A39 1.86674 -0.00003 0.00000 0.00832 0.00832 1.87506 A40 1.93107 -0.00079 0.00000 -0.01223 -0.01218 1.91889 A41 1.90659 -0.00082 0.00000 -0.00355 -0.00352 1.90307 A42 1.91662 0.00054 0.00000 0.00291 0.00287 1.91949 A43 1.85619 0.00029 0.00000 0.00326 0.00328 1.85946 A44 2.11022 -0.00034 0.00000 -0.00293 -0.00292 2.10730 A45 2.06052 0.00079 0.00000 0.00253 0.00251 2.06303 A46 2.10016 -0.00041 0.00000 0.00090 0.00091 2.10107 A47 2.06199 0.00091 0.00000 -0.00211 -0.00224 2.05975 A48 2.10727 -0.00034 0.00000 0.00178 0.00184 2.10911 A49 2.09975 -0.00050 0.00000 0.00092 0.00097 2.10072 D1 3.08725 0.00068 0.00000 0.00457 0.00455 3.09179 D2 -0.03435 0.00041 0.00000 -0.00081 -0.00086 -0.03522 D3 -3.07755 -0.00070 0.00000 -0.00703 -0.00709 -3.08464 D4 0.05196 -0.00082 0.00000 -0.01200 -0.01209 0.03987 D5 0.00258 0.00020 0.00000 0.01424 0.01427 0.01685 D6 2.66958 0.00043 0.00000 0.01200 0.01208 2.68167 D7 -1.93519 -0.00025 0.00000 -0.01114 -0.01108 -1.94627 D8 -3.11386 -0.00014 0.00000 0.00754 0.00751 -3.10635 D9 -0.44685 0.00010 0.00000 0.00530 0.00532 -0.44153 D10 1.23156 -0.00058 0.00000 -0.01784 -0.01785 1.21372 D11 -2.76507 0.00126 0.00000 0.04796 0.04828 -2.71679 D12 -0.05078 0.00104 0.00000 0.02161 0.02151 -0.02927 D13 1.92774 -0.00173 0.00000 -0.01217 -0.01231 1.91543 D14 0.36125 0.00112 0.00000 0.04171 0.04198 0.40323 D15 3.07553 0.00090 0.00000 0.01535 0.01521 3.09075 D16 -1.22913 -0.00187 0.00000 -0.01843 -0.01861 -1.24774 D17 0.02851 -0.00071 0.00000 -0.02122 -0.02117 0.00734 D18 -2.60017 -0.00081 0.00000 -0.02083 -0.02075 -2.62092 D19 1.89210 -0.00039 0.00000 -0.01048 -0.01039 1.88172 D20 2.70069 -0.00067 0.00000 -0.03439 -0.03435 2.66633 D21 0.07201 -0.00077 0.00000 -0.03399 -0.03394 0.03807 D22 -1.71891 -0.00035 0.00000 -0.02365 -0.02357 -1.74248 D23 -1.83231 -0.00056 0.00000 -0.01778 -0.01778 -1.85008 D24 1.82220 -0.00066 0.00000 -0.01739 -0.01736 1.80484 D25 0.03129 -0.00024 0.00000 -0.00704 -0.00699 0.02429 D26 1.14852 0.00081 0.00000 0.01132 0.01157 1.16008 D27 -3.08873 0.00126 0.00000 0.01683 0.01700 -3.07174 D28 -0.97604 0.00038 0.00000 0.01715 0.01740 -0.95864 D29 -0.93756 -0.00048 0.00000 -0.02032 -0.02058 -0.95813 D30 1.10838 -0.00002 0.00000 -0.01481 -0.01514 1.09323 D31 -3.06211 -0.00091 0.00000 -0.01448 -0.01474 -3.07686 D32 3.10596 -0.00064 0.00000 -0.00493 -0.00492 3.10104 D33 -1.13129 -0.00018 0.00000 0.00058 0.00051 -1.13078 D34 0.98140 -0.00107 0.00000 0.00091 0.00091 0.98231 D35 -1.20725 -0.00027 0.00000 0.00227 0.00234 -1.20490 D36 3.01546 0.00015 0.00000 0.02014 0.02011 3.03557 D37 0.90439 0.00054 0.00000 0.01862 0.01865 0.92304 D38 3.13509 -0.00010 0.00000 -0.00753 -0.00742 3.12766 D39 1.07461 0.00032 0.00000 0.01034 0.01034 1.08495 D40 -1.03647 0.00071 0.00000 0.00882 0.00889 -1.02758 D41 0.89842 -0.00037 0.00000 -0.00078 -0.00063 0.89779 D42 -1.16206 0.00006 0.00000 0.01708 0.01713 -1.14493 D43 3.01005 0.00044 0.00000 0.01557 0.01568 3.02573 D44 -2.98675 0.00076 0.00000 0.00549 0.00547 -2.98128 D45 -0.97142 0.00086 0.00000 0.00668 0.00666 -0.96476 D46 1.19231 0.00102 0.00000 0.00316 0.00312 1.19543 D47 -1.21988 0.00034 0.00000 0.00672 0.00675 -1.21312 D48 0.79546 0.00045 0.00000 0.00790 0.00795 0.80340 D49 2.95919 0.00061 0.00000 0.00438 0.00440 2.96359 D50 1.55041 -0.00002 0.00000 -0.01055 -0.01054 1.53986 D51 -2.71745 0.00008 0.00000 -0.00936 -0.00935 -2.72680 D52 -0.55371 0.00024 0.00000 -0.01288 -0.01290 -0.56661 D53 1.83571 -0.00039 0.00000 -0.00631 -0.00634 1.82938 D54 -1.13859 -0.00054 0.00000 -0.00987 -0.00986 -1.14845 D55 0.03469 -0.00018 0.00000 -0.01048 -0.01043 0.02426 D56 -2.93961 -0.00033 0.00000 -0.01404 -0.01395 -2.95356 D57 -2.72084 0.00020 0.00000 0.00463 0.00460 -2.71623 D58 0.58804 0.00005 0.00000 0.00106 0.00109 0.58913 D59 -1.18084 -0.00143 0.00000 -0.01559 -0.01543 -1.19626 D60 2.99801 -0.00085 0.00000 -0.01785 -0.01772 2.98029 D61 0.98341 -0.00077 0.00000 -0.02007 -0.01992 0.96349 D62 -2.98461 -0.00007 0.00000 0.00955 0.00950 -2.97511 D63 1.19423 0.00051 0.00000 0.00729 0.00721 1.20144 D64 -0.82037 0.00059 0.00000 0.00507 0.00501 -0.81536 D65 0.57345 -0.00037 0.00000 -0.00669 -0.00668 0.56677 D66 -1.53089 0.00021 0.00000 -0.00894 -0.00897 -1.53986 D67 2.73769 0.00029 0.00000 -0.01116 -0.01117 2.72652 D68 1.16597 0.00055 0.00000 -0.01430 -0.01441 1.15156 D69 -1.79609 0.00019 0.00000 -0.01806 -0.01813 -1.81422 D70 2.98099 0.00003 0.00000 -0.01684 -0.01690 2.96409 D71 0.01893 -0.00033 0.00000 -0.02060 -0.02062 -0.00169 D72 -0.58886 0.00009 0.00000 -0.00648 -0.00649 -0.59536 D73 2.73226 -0.00027 0.00000 -0.01024 -0.01021 2.72205 D74 -0.01480 0.00034 0.00000 0.01668 0.01671 0.00191 D75 2.06691 0.00022 0.00000 0.02579 0.02581 2.09273 D76 -2.18687 0.00041 0.00000 0.02933 0.02936 -2.15751 D77 -2.10720 0.00044 0.00000 0.01913 0.01914 -2.08805 D78 -0.02549 0.00032 0.00000 0.02824 0.02825 0.00276 D79 2.00392 0.00051 0.00000 0.03178 0.03179 2.03571 D80 2.14575 0.00045 0.00000 0.01888 0.01889 2.16464 D81 -2.05573 0.00033 0.00000 0.02799 0.02799 -2.02774 D82 -0.02633 0.00052 0.00000 0.03152 0.03154 0.00521 D83 -0.00381 -0.00001 0.00000 0.00964 0.00962 0.00581 D84 2.95906 0.00036 0.00000 0.01347 0.01341 2.97247 D85 -2.97911 -0.00016 0.00000 0.00648 0.00650 -2.97262 D86 -0.01625 0.00021 0.00000 0.01031 0.01029 -0.00596 Item Value Threshold Converged? Maximum Force 0.008210 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.083767 0.001800 NO RMS Displacement 0.017887 0.001200 NO Predicted change in Energy=-6.883688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.074992 0.045523 0.328713 2 6 0 1.428637 -1.108759 -0.153068 3 6 0 1.390942 1.169557 -0.175317 4 8 0 1.867301 2.258431 0.102724 5 8 0 1.934412 -2.177157 0.151180 6 6 0 0.220873 0.711646 -0.973638 7 1 0 -0.208338 1.340554 -1.757051 8 6 0 0.247694 -0.702526 -0.965354 9 1 0 -0.126740 -1.358230 -1.755675 10 6 0 -1.391471 1.325923 0.336265 11 1 0 -1.249304 2.416414 0.253532 12 6 0 -1.353013 -1.384393 0.298437 13 1 0 -1.198883 -2.469713 0.181252 14 6 0 -2.465560 0.731262 -0.507973 15 1 0 -3.453144 1.079680 -0.094022 16 1 0 -2.402768 1.130876 -1.554936 17 6 0 -2.442274 -0.791274 -0.529782 18 1 0 -3.420350 -1.179364 -0.128833 19 1 0 -2.362268 -1.158460 -1.587350 20 6 0 -0.950633 0.657729 1.477137 21 1 0 -0.482630 1.209261 2.306446 22 6 0 -0.934140 -0.740448 1.459198 23 1 0 -0.448023 -1.301463 2.271558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407926 0.000000 3 C 1.409051 2.278736 0.000000 4 O 2.234092 3.405264 1.220603 0.000000 5 O 2.234186 1.220594 3.406238 4.436360 0.000000 6 C 2.361693 2.333646 1.488643 2.502363 3.542120 7 H 3.352777 3.354338 2.255841 2.934201 4.539495 8 C 2.360763 1.489785 2.331494 3.539940 2.503239 9 H 3.341081 2.247172 3.345235 4.528805 2.924908 10 C 3.695382 3.757676 2.833370 3.397603 4.833976 11 H 4.083836 4.445619 2.951179 3.124248 5.589939 12 C 3.714404 2.831503 3.778411 4.866096 3.384867 13 H 4.131151 2.977889 4.480917 5.635866 3.147066 14 C 4.667643 4.321620 3.895557 4.634531 5.315368 15 H 5.639900 5.350190 4.845601 5.453008 6.300228 16 H 4.977595 4.654123 4.036964 4.717277 5.715334 17 C 4.673643 3.902136 4.320191 5.317255 4.641095 18 H 5.648760 4.849562 5.354262 6.311205 5.454125 19 H 4.980979 4.053467 4.636818 5.693921 4.745702 20 C 3.293643 3.382155 2.911279 3.520228 4.256551 21 H 3.436153 3.882701 3.109822 3.388115 4.685626 22 C 3.309172 2.884054 3.424290 4.322195 3.464626 23 H 3.457546 3.072100 3.933819 4.768376 3.307392 6 7 8 9 10 6 C 0.000000 7 H 1.092467 0.000000 8 C 1.414450 2.238062 0.000000 9 H 2.239822 2.700017 1.093049 0.000000 10 C 2.166295 2.404577 2.914735 3.630487 0.000000 11 H 2.563903 2.506697 3.668034 4.420973 1.102826 12 C 2.913532 3.600090 2.150436 2.392448 2.710853 13 H 3.670221 4.388204 2.555434 2.477211 3.803679 14 C 2.726564 2.650752 3.102691 3.375325 1.489976 15 H 3.795731 3.655474 4.199010 4.446286 2.120443 16 H 2.719771 2.213671 3.276266 3.378793 2.153464 17 C 3.090005 3.322853 2.726450 2.680663 2.517290 18 H 4.189048 4.395237 3.792321 3.677837 3.257166 19 H 3.247546 3.303526 2.721518 2.250739 3.288602 20 C 2.716915 3.387805 3.041718 3.897944 1.393704 21 H 3.391384 4.074860 3.859143 4.818662 2.172836 22 C 3.059627 3.898925 2.697522 3.371789 2.395834 23 H 3.877026 4.823629 3.364573 4.040428 3.396853 11 12 13 14 15 11 H 0.000000 12 C 3.802487 0.000000 13 H 4.886921 1.102455 0.000000 14 C 2.213347 2.522708 3.510804 0.000000 15 H 2.600877 3.261324 4.213747 1.126087 0.000000 16 H 2.500729 3.295990 4.174677 1.122393 1.800050 17 C 3.510843 1.491384 2.206524 1.522870 2.170763 18 H 4.217732 2.120962 2.587677 2.169300 2.259551 19 H 4.172201 2.150774 2.490141 2.178709 2.903327 20 C 2.163188 2.391967 3.394384 2.498214 2.984819 21 H 2.501892 3.393629 4.308633 3.475839 3.821387 22 C 3.393926 1.391936 2.166469 2.894986 3.474297 23 H 4.305472 2.172348 2.509577 3.991018 4.505171 16 17 18 19 20 16 H 0.000000 17 C 2.178798 0.000000 18 H 2.899389 1.126058 0.000000 19 H 2.289923 1.122353 1.802012 0.000000 20 C 3.395001 2.890039 3.471823 3.831753 0.000000 21 H 4.313160 3.985792 4.501813 4.929583 1.100440 22 C 3.839756 2.496616 2.982571 3.390536 1.398390 23 H 4.937546 3.476325 3.822501 4.309983 2.173052 21 22 23 21 H 0.000000 22 C 2.173260 0.000000 23 H 2.511205 1.100444 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 -2.142472 0.007875 0.241557 2 6 0 -1.459593 1.140978 -0.240116 3 6 0 -1.476245 -1.137696 -0.237227 4 8 0 -1.983792 -2.211739 0.043305 5 8 0 -1.945196 2.224453 0.042939 6 6 0 -0.280661 -0.716735 -1.017886 7 1 0 0.148013 -1.364400 -1.786165 8 6 0 -0.273642 0.697679 -1.025271 9 1 0 0.131281 1.335408 -1.815267 10 6 0 1.291462 -1.354579 0.329117 11 1 0 1.124717 -2.442229 0.255370 12 6 0 1.318867 1.355293 0.261521 13 1 0 1.193099 2.442600 0.129789 14 6 0 2.395264 -0.795141 -0.500750 15 1 0 3.366206 -1.162342 -0.064279 16 1 0 2.342645 -1.204814 -1.544380 17 6 0 2.408988 0.727179 -0.539312 18 1 0 3.388371 1.096313 -0.123914 19 1 0 2.357790 1.084331 -1.602090 20 6 0 0.845369 -0.663371 1.454125 21 1 0 0.348688 -1.194300 2.280195 22 6 0 0.862821 0.734515 1.420893 23 1 0 0.375090 1.315990 2.217751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580547 0.8555622 0.6497697 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 468.4682464196 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000930 -0.002479 0.004464 Ang= 0.59 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) = -0.513790660919E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000597113 0.000272264 -0.000625992 2 6 -0.000345555 0.000044617 -0.000479367 3 6 -0.000641546 0.000396712 -0.000685585 4 8 -0.000357377 0.000181159 0.000601387 5 8 -0.000206171 -0.000142758 0.000427296 6 6 -0.000894716 -0.005258331 0.002231124 7 1 0.000806277 0.000181565 -0.000071022 8 6 -0.000493879 0.003510917 0.000227797 9 1 -0.000321097 0.000333977 -0.000230492 10 6 0.001697837 0.000867634 -0.000643187 11 1 -0.000265078 -0.000205829 -0.000358003 12 6 -0.000850332 -0.001268487 -0.002938344 13 1 0.000565802 -0.000132205 0.000248791 14 6 -0.000013476 -0.000356926 0.000288823 15 1 -0.000047926 -0.000059246 0.000047752 16 1 0.000109520 0.000039929 0.000064609 17 6 -0.000124862 0.000016536 -0.000081607 18 1 -0.000007807 -0.000062728 -0.000110604 19 1 -0.000073482 0.000074024 -0.000058559 20 6 -0.000384124 -0.002293314 0.000351165 21 1 0.000108548 -0.000058648 -0.000037141 22 6 0.001330183 0.003955404 0.001664272 23 1 -0.000187854 -0.000036267 0.000166886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258331 RMS 0.001152993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003453103 RMS 0.000473150 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07075 -0.00199 0.00201 0.00703 0.00963 Eigenvalues --- 0.01050 0.01393 0.01517 0.01721 0.02068 Eigenvalues --- 0.02289 0.02669 0.03037 0.03198 0.03224 Eigenvalues --- 0.03350 0.03429 0.03665 0.03681 0.03751 Eigenvalues --- 0.04145 0.04257 0.04562 0.04686 0.05300 Eigenvalues --- 0.05418 0.06485 0.06797 0.07087 0.07244 Eigenvalues --- 0.08221 0.09529 0.10075 0.10141 0.10669 Eigenvalues --- 0.13714 0.15333 0.16725 0.17160 0.21382 Eigenvalues --- 0.27891 0.29081 0.29906 0.30031 0.30438 Eigenvalues --- 0.32351 0.32395 0.32452 0.33204 0.33563 Eigenvalues --- 0.34134 0.34335 0.36263 0.36839 0.37838 Eigenvalues --- 0.38314 0.39099 0.41525 0.45764 0.57019 Eigenvalues --- 0.69903 1.18838 1.19664 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D73 D11 1 0.60150 0.55797 0.14095 0.13107 -0.12713 D18 D57 D72 D52 D14 1 -0.12489 -0.12194 0.12061 0.11333 -0.11253 RFO step: Lambda0=2.234211179D-05 Lambda=-2.29239107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06071823 RMS(Int)= 0.00191718 Iteration 2 RMS(Cart)= 0.00230613 RMS(Int)= 0.00056548 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00056547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66059 0.00004 0.00000 0.00671 0.00760 2.66819 R2 2.66272 -0.00037 0.00000 0.00111 0.00166 2.66438 R3 2.30659 0.00015 0.00000 -0.00092 -0.00092 2.30567 R4 2.81529 -0.00018 0.00000 -0.00132 -0.00132 2.81397 R5 2.30660 0.00016 0.00000 -0.00110 -0.00110 2.30550 R6 2.81313 -0.00063 0.00000 0.00255 0.00200 2.81513 R7 2.06446 -0.00016 0.00000 0.00209 0.00209 2.06655 R8 2.67292 -0.00345 0.00000 -0.05694 -0.05758 2.61534 R9 4.09370 -0.00111 0.00000 -0.01917 -0.01890 4.07480 R10 2.06556 0.00008 0.00000 0.00135 0.00135 2.06692 R11 4.06374 -0.00085 0.00000 0.07748 0.07735 4.14108 R12 2.08404 -0.00021 0.00000 -0.00195 -0.00195 2.08209 R13 2.81565 0.00005 0.00000 0.01060 0.01078 2.82643 R14 2.63372 0.00022 0.00000 -0.00441 -0.00471 2.62901 R15 2.08334 0.00018 0.00000 -0.00040 -0.00040 2.08294 R16 2.81831 -0.00022 0.00000 -0.00945 -0.00916 2.80915 R17 2.63038 0.00261 0.00000 0.01098 0.01055 2.64093 R18 2.12800 0.00004 0.00000 0.00152 0.00152 2.12951 R19 2.12101 -0.00004 0.00000 -0.00208 -0.00208 2.11894 R20 2.87781 -0.00045 0.00000 0.00265 0.00317 2.88098 R21 2.12794 -0.00001 0.00000 -0.00284 -0.00284 2.12510 R22 2.12094 0.00003 0.00000 0.00313 0.00313 2.12407 R23 2.07953 -0.00001 0.00000 -0.00007 -0.00007 2.07946 R24 2.64257 -0.00228 0.00000 0.00269 0.00191 2.64449 R25 2.07954 0.00006 0.00000 0.00015 0.00015 2.07969 A1 1.88466 -0.00068 0.00000 -0.00292 -0.00340 1.88126 A2 2.02873 0.00000 0.00000 0.00103 0.00144 2.03017 A3 1.90385 -0.00002 0.00000 -0.00519 -0.00604 1.89782 A4 2.35048 0.00002 0.00000 0.00429 0.00469 2.35517 A5 2.02716 0.00011 0.00000 0.00483 0.00564 2.03280 A6 1.90501 -0.00017 0.00000 -0.01129 -0.01296 1.89204 A7 2.35084 0.00006 0.00000 0.00667 0.00748 2.35832 A8 2.11331 -0.00059 0.00000 -0.02494 -0.02424 2.08907 A9 1.86450 0.00081 0.00000 0.01664 0.01615 1.88065 A10 1.74519 -0.00085 0.00000 -0.02696 -0.02656 1.71863 A11 2.19841 -0.00021 0.00000 -0.00089 -0.00128 2.19713 A12 1.54875 0.00004 0.00000 0.01387 0.01361 1.56236 A13 1.86929 0.00063 0.00000 0.02583 0.02542 1.89471 A14 1.86591 0.00006 0.00000 0.00536 0.00468 1.87060 A15 2.09694 0.00008 0.00000 0.01420 0.01456 2.11149 A16 1.75500 -0.00025 0.00000 0.01215 0.01325 1.76825 A17 2.20066 -0.00009 0.00000 0.00113 0.00046 2.20112 A18 1.88215 0.00014 0.00000 -0.00884 -0.00964 1.87251 A19 1.55052 -0.00001 0.00000 -0.03842 -0.03847 1.51205 A20 1.71033 0.00028 0.00000 0.00964 0.01005 1.72038 A21 1.65164 -0.00015 0.00000 0.02513 0.02373 1.67536 A22 1.69472 -0.00015 0.00000 -0.01274 -0.01182 1.68290 A23 2.03204 -0.00029 0.00000 -0.00080 -0.00032 2.03172 A24 2.08830 0.00013 0.00000 0.01012 0.00965 2.09794 A25 2.09497 0.00017 0.00000 -0.01780 -0.01803 2.07694 A26 1.71694 0.00012 0.00000 -0.00542 -0.00452 1.71241 A27 1.66212 0.00021 0.00000 -0.05103 -0.05167 1.61044 A28 1.69048 -0.00050 0.00000 0.00546 0.00571 1.69619 A29 2.02039 0.00008 0.00000 0.01768 0.01765 2.03804 A30 2.09671 0.00001 0.00000 -0.00887 -0.00956 2.08715 A31 2.09314 -0.00002 0.00000 0.01148 0.01079 2.10393 A32 1.87595 -0.00011 0.00000 -0.01595 -0.01508 1.86087 A33 1.92421 -0.00013 0.00000 0.00466 0.00510 1.92932 A34 1.97807 0.00032 0.00000 0.01393 0.01171 1.98979 A35 1.85647 0.00008 0.00000 0.00383 0.00352 1.85998 A36 1.90500 0.00009 0.00000 -0.00739 -0.00662 1.89838 A37 1.91957 -0.00026 0.00000 -0.00020 0.00027 1.91984 A38 1.98321 -0.00052 0.00000 -0.00614 -0.00811 1.97511 A39 1.87506 0.00022 0.00000 0.01593 0.01626 1.89132 A40 1.91889 0.00018 0.00000 -0.00745 -0.00679 1.91210 A41 1.90307 0.00023 0.00000 0.01092 0.01196 1.91502 A42 1.91949 0.00003 0.00000 -0.00945 -0.00950 1.90999 A43 1.85946 -0.00012 0.00000 -0.00277 -0.00297 1.85649 A44 2.10730 0.00006 0.00000 0.00371 0.00385 2.11115 A45 2.06303 -0.00002 0.00000 -0.00242 -0.00261 2.06042 A46 2.10107 -0.00007 0.00000 -0.00162 -0.00157 2.09950 A47 2.05975 -0.00001 0.00000 0.00997 0.00962 2.06937 A48 2.10911 0.00005 0.00000 -0.00586 -0.00578 2.10333 A49 2.10072 -0.00004 0.00000 -0.00168 -0.00152 2.09920 D1 3.09179 0.00025 0.00000 0.03055 0.03088 3.12268 D2 -0.03522 0.00017 0.00000 0.02301 0.02366 -0.01156 D3 -3.08464 -0.00021 0.00000 -0.07950 -0.07892 3.11963 D4 0.03987 -0.00019 0.00000 -0.06894 -0.06815 -0.02829 D5 0.01685 -0.00009 0.00000 0.03331 0.03283 0.04968 D6 2.68167 -0.00003 0.00000 0.07102 0.07056 2.75223 D7 -1.94627 -0.00016 0.00000 0.03630 0.03641 -1.90987 D8 -3.10635 -0.00019 0.00000 0.02387 0.02375 -3.08260 D9 -0.44153 -0.00013 0.00000 0.06157 0.06148 -0.38005 D10 1.21372 -0.00026 0.00000 0.02685 0.02732 1.24104 D11 -2.71679 0.00010 0.00000 0.10630 0.10646 -2.61034 D12 -0.02927 0.00011 0.00000 0.08947 0.08953 0.06027 D13 1.91543 0.00071 0.00000 0.11210 0.11144 2.02687 D14 0.40323 0.00012 0.00000 0.11955 0.12001 0.52323 D15 3.09075 0.00013 0.00000 0.10272 0.10309 -3.08935 D16 -1.24774 0.00073 0.00000 0.12536 0.12500 -1.12274 D17 0.00734 -0.00001 0.00000 -0.07248 -0.07264 -0.06529 D18 -2.62092 -0.00014 0.00000 -0.11782 -0.11794 -2.73886 D19 1.88172 -0.00021 0.00000 -0.06013 -0.05971 1.82200 D20 2.66633 -0.00011 0.00000 -0.09808 -0.09815 2.56819 D21 0.03807 -0.00023 0.00000 -0.14342 -0.14345 -0.10538 D22 -1.74248 -0.00030 0.00000 -0.08573 -0.08522 -1.82770 D23 -1.85008 0.00035 0.00000 -0.05953 -0.06006 -1.91014 D24 1.80484 0.00022 0.00000 -0.10487 -0.10536 1.69948 D25 0.02429 0.00016 0.00000 -0.04718 -0.04714 -0.02285 D26 1.16008 -0.00033 0.00000 0.03975 0.04053 1.20062 D27 -3.07174 -0.00061 0.00000 0.04556 0.04709 -3.02465 D28 -0.95864 -0.00049 0.00000 0.03009 0.03112 -0.92752 D29 -0.95813 0.00033 0.00000 0.06468 0.06481 -0.89333 D30 1.09323 0.00005 0.00000 0.07049 0.07136 1.16459 D31 -3.07686 0.00017 0.00000 0.05502 0.05539 -3.02147 D32 3.10104 0.00041 0.00000 0.05512 0.05498 -3.12717 D33 -1.13078 0.00013 0.00000 0.06093 0.06153 -1.06925 D34 0.98231 0.00025 0.00000 0.04547 0.04556 1.02788 D35 -1.20490 0.00029 0.00000 0.07398 0.07361 -1.13129 D36 3.03557 0.00014 0.00000 0.06762 0.06642 3.10198 D37 0.92304 0.00021 0.00000 0.06486 0.06404 0.98708 D38 3.12766 0.00027 0.00000 0.06587 0.06614 -3.08939 D39 1.08495 0.00012 0.00000 0.05951 0.05894 1.14389 D40 -1.02758 0.00019 0.00000 0.05676 0.05656 -0.97102 D41 0.89779 0.00034 0.00000 0.08167 0.08165 0.97943 D42 -1.14493 0.00019 0.00000 0.07531 0.07445 -1.07048 D43 3.02573 0.00026 0.00000 0.07256 0.07207 3.09780 D44 -2.98128 -0.00024 0.00000 -0.08770 -0.08791 -3.06920 D45 -0.96476 -0.00027 0.00000 -0.08962 -0.08952 -1.05428 D46 1.19543 -0.00048 0.00000 -0.07612 -0.07643 1.11900 D47 -1.21312 -0.00005 0.00000 -0.06380 -0.06405 -1.27717 D48 0.80340 -0.00008 0.00000 -0.06571 -0.06566 0.73774 D49 2.96359 -0.00029 0.00000 -0.05221 -0.05257 2.91102 D50 1.53986 -0.00002 0.00000 -0.08451 -0.08456 1.45530 D51 -2.72680 -0.00005 0.00000 -0.08643 -0.08617 -2.81296 D52 -0.56661 -0.00025 0.00000 -0.07293 -0.07308 -0.63969 D53 1.82938 0.00015 0.00000 -0.02800 -0.02721 1.80217 D54 -1.14845 0.00036 0.00000 -0.02555 -0.02480 -1.17324 D55 0.02426 -0.00013 0.00000 -0.03422 -0.03429 -0.01002 D56 -2.95356 0.00008 0.00000 -0.03177 -0.03187 -2.98544 D57 -2.71623 -0.00007 0.00000 -0.01015 -0.01046 -2.72669 D58 0.58913 0.00013 0.00000 -0.00770 -0.00805 0.58108 D59 -1.19626 0.00037 0.00000 -0.07003 -0.06911 -1.26538 D60 2.98029 0.00025 0.00000 -0.09100 -0.09046 2.88982 D61 0.96349 0.00017 0.00000 -0.09263 -0.09233 0.87116 D62 -2.97511 0.00010 0.00000 -0.04122 -0.04024 -3.01535 D63 1.20144 -0.00002 0.00000 -0.06219 -0.06159 1.13985 D64 -0.81536 -0.00009 0.00000 -0.06382 -0.06345 -0.87882 D65 0.56677 -0.00009 0.00000 -0.09211 -0.09180 0.47497 D66 -1.53986 -0.00021 0.00000 -0.11309 -0.11315 -1.65302 D67 2.72652 -0.00029 0.00000 -0.11472 -0.11502 2.61151 D68 1.15156 -0.00014 0.00000 -0.04223 -0.04279 1.10876 D69 -1.81422 -0.00012 0.00000 -0.05773 -0.05823 -1.87245 D70 2.96409 -0.00030 0.00000 -0.04761 -0.04715 2.91693 D71 -0.00169 -0.00029 0.00000 -0.06311 -0.06259 -0.06428 D72 -0.59536 -0.00008 0.00000 0.01187 0.01226 -0.58310 D73 2.72205 -0.00007 0.00000 -0.00363 -0.00318 2.71887 D74 0.00191 -0.00004 0.00000 0.11191 0.11224 0.11415 D75 2.09273 0.00007 0.00000 0.13582 0.13608 2.22881 D76 -2.15751 0.00008 0.00000 0.13344 0.13395 -2.02356 D77 -2.08805 -0.00017 0.00000 0.12825 0.12843 -1.95962 D78 0.00276 -0.00006 0.00000 0.15215 0.15227 0.15503 D79 2.03571 -0.00005 0.00000 0.14977 0.15014 2.18585 D80 2.16464 -0.00017 0.00000 0.12801 0.12785 2.29249 D81 -2.02774 -0.00006 0.00000 0.15191 0.15170 -1.87604 D82 0.00521 -0.00006 0.00000 0.14954 0.14956 0.15478 D83 0.00581 -0.00011 0.00000 0.02978 0.03006 0.03588 D84 2.97247 -0.00011 0.00000 0.04475 0.04501 3.01748 D85 -2.97262 0.00008 0.00000 0.03170 0.03193 -2.94069 D86 -0.00596 0.00008 0.00000 0.04667 0.04688 0.04092 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.287446 0.001800 NO RMS Displacement 0.060785 0.001200 NO Predicted change in Energy=-1.265002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.101023 0.003772 0.286784 2 6 0 1.445756 -1.137206 -0.225456 3 6 0 1.373542 1.139297 -0.124621 4 8 0 1.792558 2.220449 0.254834 5 8 0 1.961476 -2.214582 0.023449 6 6 0 0.230464 0.686301 -0.965680 7 1 0 -0.145831 1.333827 -1.762557 8 6 0 0.240685 -0.697547 -0.981688 9 1 0 -0.207414 -1.336727 -1.747832 10 6 0 -1.380836 1.346054 0.306337 11 1 0 -1.248432 2.433486 0.188389 12 6 0 -1.368640 -1.375984 0.341899 13 1 0 -1.189175 -2.460561 0.261752 14 6 0 -2.478032 0.718855 -0.493564 15 1 0 -3.447340 1.027794 -0.008918 16 1 0 -2.493842 1.135668 -1.534388 17 6 0 -2.417501 -0.803706 -0.542511 18 1 0 -3.411111 -1.233011 -0.237458 19 1 0 -2.239957 -1.137089 -1.601157 20 6 0 -0.938684 0.708341 1.461021 21 1 0 -0.444578 1.273186 2.265819 22 6 0 -0.953696 -0.690739 1.487027 23 1 0 -0.505124 -1.234812 2.331963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411948 0.000000 3 C 1.409929 2.279879 0.000000 4 O 2.238264 3.409515 1.220020 0.000000 5 O 2.238284 1.220106 3.408239 4.444273 0.000000 6 C 2.352340 2.313017 1.489702 2.506670 3.519929 7 H 3.319217 3.316901 2.242581 2.934845 4.496861 8 C 2.358332 1.489089 2.322052 3.528738 2.504559 9 H 3.356410 2.256194 3.356327 4.545773 2.934647 10 C 3.731682 3.799870 2.795546 3.292058 4.891749 11 H 4.139087 4.492189 2.940689 3.049167 5.651128 12 C 3.734344 2.880925 3.750179 4.789058 3.448816 13 H 4.110836 2.988562 4.435740 5.550012 3.169211 14 C 4.699791 4.348904 3.891981 4.588335 5.346175 15 H 5.649814 5.355044 4.823559 5.380382 6.306293 16 H 5.070566 4.732831 4.116323 4.769830 5.787995 17 C 4.664420 3.890566 4.280409 5.244603 4.635334 18 H 5.673455 4.857827 5.341675 6.264735 5.467746 19 H 4.869291 3.934086 4.518790 5.565872 4.631671 20 C 3.333927 3.454823 2.836613 3.346795 4.361309 21 H 3.465268 3.948393 3.006276 3.153751 4.793939 22 C 3.354734 2.981493 3.370828 4.187508 3.600331 23 H 3.536785 3.218051 3.898793 4.640327 3.517571 6 7 8 9 10 6 C 0.000000 7 H 1.093573 0.000000 8 C 1.383978 2.210346 0.000000 9 H 2.212723 2.671304 1.093765 0.000000 10 C 2.156291 2.409505 2.909407 3.576849 0.000000 11 H 2.563526 2.496232 3.659224 4.364307 1.101794 12 C 2.918889 3.642399 2.191366 2.391017 2.722297 13 H 3.663974 4.425356 2.588217 2.503056 3.811698 14 C 2.749528 2.725381 3.104172 3.309730 1.495681 15 H 3.815528 3.750849 4.186240 4.371715 2.114500 16 H 2.819078 2.367379 3.338232 3.374321 2.161322 17 C 3.067721 3.349335 2.696312 2.573207 2.533118 18 H 4.180328 4.424550 3.765132 3.543397 3.327057 19 H 3.135532 3.242967 2.594325 2.047583 3.246941 20 C 2.693746 3.378062 3.055202 3.874764 1.391212 21 H 3.353014 4.039894 3.860010 4.793463 2.172891 22 C 3.051925 3.912967 2.742471 3.382093 2.392698 23 H 3.886671 4.846864 3.438775 4.091913 3.395718 11 12 13 14 15 11 H 0.000000 12 C 3.814456 0.000000 13 H 4.894956 1.102243 0.000000 14 C 2.217417 2.513384 3.512882 0.000000 15 H 2.617268 3.197219 4.164275 1.126890 0.000000 16 H 2.490650 3.330905 4.226244 1.121293 1.802180 17 C 3.518572 1.486537 2.213773 1.524549 2.167875 18 H 4.278052 2.127859 2.587100 2.178533 2.272616 19 H 4.115167 2.142833 2.515184 2.174390 2.946136 20 C 2.166024 2.404518 3.397489 2.487993 2.925085 21 H 2.511612 3.401979 4.302508 3.472235 3.775079 22 C 3.396191 1.397519 2.165415 2.869373 3.377790 23 H 4.313216 2.173924 2.501232 3.961412 4.388137 16 17 18 19 20 16 H 0.000000 17 C 2.179637 0.000000 18 H 2.852026 1.124554 0.000000 19 H 2.287868 1.124010 1.800133 0.000000 20 C 3.401999 2.913301 3.573035 3.804715 0.000000 21 H 4.319718 4.011561 4.620361 4.897583 1.100405 22 C 3.851852 2.504898 3.050705 3.374994 1.399402 23 H 4.952055 3.479316 3.879006 4.299841 2.173099 21 22 23 21 H 0.000000 22 C 2.173182 0.000000 23 H 2.509601 1.100522 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 -2.166957 -0.064142 0.209900 2 6 0 -1.526357 1.115681 -0.227417 3 6 0 -1.413186 -1.161220 -0.255017 4 8 0 -1.816970 -2.269543 0.056474 5 8 0 -2.065215 2.167753 0.074964 6 6 0 -0.267818 -0.640711 -1.052773 7 1 0 0.130833 -1.234929 -1.879746 8 6 0 -0.303537 0.741395 -0.990311 9 1 0 0.142594 1.431110 -1.712517 10 6 0 1.338686 -1.343150 0.202344 11 1 0 1.228062 -2.424269 0.020973 12 6 0 1.275456 1.371779 0.392254 13 1 0 1.076936 2.455795 0.371304 14 6 0 2.434409 -0.651913 -0.545081 15 1 0 3.402866 -0.970685 -0.065126 16 1 0 2.471572 -1.008335 -1.607568 17 6 0 2.346246 0.869641 -0.508333 18 1 0 3.327634 1.298471 -0.165396 19 1 0 2.176402 1.259650 -1.548739 20 6 0 0.869696 -0.780308 1.385022 21 1 0 0.375685 -1.398844 2.149389 22 6 0 0.858371 0.615056 1.490649 23 1 0 0.388755 1.101978 2.358702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558869 0.8570323 0.6509085 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 468.5503479436 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 -0.025520 -0.001472 -0.020234 Ang= -3.74 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) = -0.497834118779E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000419748 -0.000717028 0.000381945 2 6 -0.000428950 -0.000436886 0.003693382 3 6 0.003883921 -0.001770097 -0.000104080 4 8 0.000421790 0.000067660 -0.000317537 5 8 0.000043991 0.000459935 -0.000107112 6 6 -0.000593846 0.023472097 -0.003779446 7 1 -0.003052097 0.001313820 0.001156803 8 6 0.004210609 -0.020742272 -0.003964886 9 1 0.002539261 -0.001268512 -0.000254144 10 6 -0.006350206 -0.002054425 0.001201084 11 1 0.000624912 -0.000210244 -0.000676807 12 6 0.002144042 0.003321758 0.012257880 13 1 -0.000654093 0.000209895 -0.000244861 14 6 0.000454291 0.001276465 0.002045373 15 1 -0.000157547 0.000136653 -0.000537373 16 1 0.001050488 -0.000062127 0.000038380 17 6 0.001204000 0.002949433 -0.002183924 18 1 -0.000106315 0.000650557 0.000880667 19 1 -0.002308308 -0.000473337 -0.000141215 20 6 -0.001004197 0.000084814 -0.001448021 21 1 -0.000069470 0.000072596 0.000141235 22 6 -0.002330404 -0.006423455 -0.007440124 23 1 0.000897877 0.000142702 -0.000597218 ------------------------------------------------------------------- Cartesian Forces: Max 0.023472097 RMS 0.004555919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017980780 RMS 0.002019914 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07101 0.00018 0.00313 0.00696 0.00965 Eigenvalues --- 0.01076 0.01395 0.01518 0.01764 0.02072 Eigenvalues --- 0.02288 0.02754 0.03042 0.03190 0.03238 Eigenvalues --- 0.03335 0.03441 0.03667 0.03729 0.03752 Eigenvalues --- 0.04143 0.04267 0.04550 0.04692 0.05268 Eigenvalues --- 0.05440 0.06490 0.06791 0.07088 0.07243 Eigenvalues --- 0.08209 0.09523 0.10084 0.10165 0.10640 Eigenvalues --- 0.13701 0.15317 0.16763 0.17127 0.21660 Eigenvalues --- 0.27907 0.29075 0.29917 0.30036 0.30696 Eigenvalues --- 0.32351 0.32392 0.32448 0.33291 0.33580 Eigenvalues --- 0.34119 0.34482 0.36259 0.36832 0.37805 Eigenvalues --- 0.38312 0.39167 0.41540 0.45781 0.57129 Eigenvalues --- 0.69903 1.18840 1.19661 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D73 1 -0.60598 -0.55420 0.13431 -0.13264 -0.13136 D72 D57 D11 D65 D6 1 -0.12266 0.12063 0.11703 0.11433 -0.11125 RFO step: Lambda0=1.677579681D-04 Lambda=-3.46214036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02832158 RMS(Int)= 0.00045984 Iteration 2 RMS(Cart)= 0.00054267 RMS(Int)= 0.00014129 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66819 0.00077 0.00000 -0.00457 -0.00450 2.66370 R2 2.66438 0.00193 0.00000 -0.00636 -0.00626 2.65812 R3 2.30567 -0.00041 0.00000 0.00062 0.00062 2.30629 R4 2.81397 0.00055 0.00000 -0.00345 -0.00351 2.81046 R5 2.30550 0.00011 0.00000 0.00123 0.00123 2.30673 R6 2.81513 0.00238 0.00000 0.00280 0.00280 2.81793 R7 2.06655 0.00099 0.00000 -0.00087 -0.00087 2.06568 R8 2.61534 0.01798 0.00000 0.07506 0.07497 2.69031 R9 4.07480 0.00195 0.00000 -0.04924 -0.04930 4.02550 R10 2.06692 -0.00012 0.00000 -0.00545 -0.00545 2.06147 R11 4.14108 0.00321 0.00000 -0.00046 -0.00038 4.14070 R12 2.08209 -0.00006 0.00000 0.00190 0.00190 2.08399 R13 2.82643 -0.00290 0.00000 -0.00902 -0.00908 2.81734 R14 2.62901 -0.00082 0.00000 0.00627 0.00632 2.63533 R15 2.08294 -0.00030 0.00000 0.00046 0.00046 2.08340 R16 2.80915 0.00415 0.00000 0.00772 0.00771 2.81686 R17 2.64093 -0.00948 0.00000 -0.02101 -0.02099 2.61993 R18 2.12951 -0.00006 0.00000 0.00021 0.00021 2.12973 R19 2.11894 -0.00007 0.00000 0.00003 0.00003 2.11897 R20 2.88098 0.00089 0.00000 -0.00513 -0.00523 2.87575 R21 2.12510 0.00008 0.00000 0.00189 0.00189 2.12699 R22 2.12407 -0.00009 0.00000 -0.00197 -0.00197 2.12210 R23 2.07946 0.00011 0.00000 -0.00019 -0.00019 2.07927 R24 2.64449 0.00130 0.00000 -0.00153 -0.00147 2.64302 R25 2.07969 -0.00016 0.00000 0.00083 0.00083 2.08052 A1 1.88126 0.00349 0.00000 0.00601 0.00576 1.88702 A2 2.03017 -0.00017 0.00000 -0.00580 -0.00565 2.02452 A3 1.89782 -0.00009 0.00000 0.00908 0.00874 1.90656 A4 2.35517 0.00026 0.00000 -0.00335 -0.00321 2.35196 A5 2.03280 -0.00055 0.00000 -0.00466 -0.00458 2.02822 A6 1.89204 0.00082 0.00000 0.01436 0.01409 1.90614 A7 2.35832 -0.00026 0.00000 -0.00960 -0.00952 2.34880 A8 2.08907 0.00169 0.00000 0.01051 0.01065 2.09972 A9 1.88065 -0.00376 0.00000 -0.01902 -0.01935 1.86131 A10 1.71863 0.00364 0.00000 0.02069 0.02073 1.73936 A11 2.19713 0.00188 0.00000 0.00338 0.00357 2.20069 A12 1.56236 -0.00082 0.00000 -0.00925 -0.00935 1.55302 A13 1.89471 -0.00175 0.00000 0.00297 0.00303 1.89774 A14 1.87060 -0.00034 0.00000 -0.00625 -0.00702 1.86358 A15 2.11149 -0.00011 0.00000 0.00266 0.00284 2.11433 A16 1.76825 0.00071 0.00000 -0.01646 -0.01653 1.75172 A17 2.20112 0.00078 0.00000 -0.00092 -0.00048 2.20064 A18 1.87251 -0.00271 0.00000 -0.02337 -0.02351 1.84900 A19 1.51205 0.00128 0.00000 0.04535 0.04538 1.55743 A20 1.72038 -0.00172 0.00000 -0.01675 -0.01666 1.70372 A21 1.67536 0.00229 0.00000 0.02548 0.02539 1.70076 A22 1.68290 -0.00057 0.00000 -0.00051 -0.00058 1.68233 A23 2.03172 0.00049 0.00000 -0.00349 -0.00342 2.02830 A24 2.09794 0.00074 0.00000 0.00002 -0.00001 2.09794 A25 2.07694 -0.00122 0.00000 0.00028 0.00021 2.07715 A26 1.71241 -0.00134 0.00000 0.00260 0.00262 1.71503 A27 1.61044 0.00081 0.00000 0.02395 0.02414 1.63459 A28 1.69619 0.00096 0.00000 -0.01195 -0.01218 1.68401 A29 2.03804 0.00109 0.00000 -0.00620 -0.00638 2.03165 A30 2.08715 -0.00005 0.00000 -0.00217 -0.00212 2.08503 A31 2.10393 -0.00120 0.00000 0.00352 0.00355 2.10748 A32 1.86087 0.00006 0.00000 0.00193 0.00194 1.86281 A33 1.92932 -0.00019 0.00000 0.00128 0.00127 1.93059 A34 1.98979 -0.00020 0.00000 -0.00756 -0.00757 1.98222 A35 1.85998 0.00008 0.00000 0.00082 0.00081 1.86079 A36 1.89838 -0.00062 0.00000 -0.00083 -0.00082 1.89756 A37 1.91984 0.00083 0.00000 0.00473 0.00472 1.92456 A38 1.97511 0.00051 0.00000 0.00164 0.00164 1.97674 A39 1.89132 -0.00021 0.00000 -0.00743 -0.00747 1.88385 A40 1.91210 0.00066 0.00000 0.01036 0.01032 1.92242 A41 1.91502 -0.00115 0.00000 -0.00612 -0.00612 1.90890 A42 1.90999 0.00038 0.00000 0.00607 0.00595 1.91594 A43 1.85649 -0.00024 0.00000 -0.00508 -0.00502 1.85147 A44 2.11115 -0.00060 0.00000 0.00112 0.00117 2.11232 A45 2.06042 0.00120 0.00000 -0.00326 -0.00335 2.05707 A46 2.09950 -0.00054 0.00000 0.00128 0.00130 2.10080 A47 2.06937 0.00129 0.00000 -0.00175 -0.00188 2.06749 A48 2.10333 -0.00073 0.00000 0.00310 0.00315 2.10648 A49 2.09920 -0.00045 0.00000 -0.00180 -0.00172 2.09748 D1 3.12268 0.00039 0.00000 0.01729 0.01758 3.14026 D2 -0.01156 0.00082 0.00000 0.02548 0.02597 0.01441 D3 3.11963 -0.00099 0.00000 -0.00346 -0.00308 3.11655 D4 -0.02829 -0.00006 0.00000 0.00917 0.00977 -0.01851 D5 0.04968 -0.00159 0.00000 -0.05414 -0.05425 -0.00457 D6 2.75223 -0.00072 0.00000 -0.06388 -0.06409 2.68813 D7 -1.90987 0.00122 0.00000 -0.01941 -0.01958 -1.92945 D8 -3.08260 -0.00105 0.00000 -0.04377 -0.04364 -3.12623 D9 -0.38005 -0.00017 0.00000 -0.05351 -0.05348 -0.43353 D10 1.24104 0.00176 0.00000 -0.00904 -0.00897 1.23207 D11 -2.61034 -0.00122 0.00000 -0.03534 -0.03540 -2.64574 D12 0.06027 -0.00118 0.00000 -0.04472 -0.04467 0.01560 D13 2.02687 -0.00272 0.00000 -0.03863 -0.03888 1.98800 D14 0.52323 -0.00005 0.00000 -0.01927 -0.01915 0.50409 D15 -3.08935 -0.00001 0.00000 -0.02865 -0.02842 -3.11777 D16 -1.12274 -0.00154 0.00000 -0.02256 -0.02262 -1.14536 D17 -0.06529 0.00163 0.00000 0.05912 0.05880 -0.00649 D18 -2.73886 0.00101 0.00000 0.06846 0.06833 -2.67053 D19 1.82200 0.00112 0.00000 0.02784 0.02770 1.84971 D20 2.56819 0.00145 0.00000 0.05084 0.05068 2.61887 D21 -0.10538 0.00083 0.00000 0.06018 0.06021 -0.04517 D22 -1.82770 0.00094 0.00000 0.01956 0.01958 -1.80812 D23 -1.91014 -0.00012 0.00000 0.04265 0.04251 -1.86764 D24 1.69948 -0.00074 0.00000 0.05199 0.05203 1.75151 D25 -0.02285 -0.00062 0.00000 0.01137 0.01141 -0.01144 D26 1.20062 0.00185 0.00000 0.00105 0.00120 1.20181 D27 -3.02465 0.00253 0.00000 -0.00011 -0.00014 -3.02479 D28 -0.92752 0.00162 0.00000 0.00495 0.00501 -0.92251 D29 -0.89333 0.00000 0.00000 -0.00964 -0.00958 -0.90291 D30 1.16459 0.00068 0.00000 -0.01080 -0.01092 1.15368 D31 -3.02147 -0.00023 0.00000 -0.00574 -0.00577 -3.02723 D32 -3.12717 -0.00126 0.00000 -0.01017 -0.01029 -3.13746 D33 -1.06925 -0.00057 0.00000 -0.01134 -0.01163 -1.08088 D34 1.02788 -0.00149 0.00000 -0.00627 -0.00647 1.02140 D35 -1.13129 -0.00101 0.00000 -0.04299 -0.04291 -1.17421 D36 3.10198 -0.00210 0.00000 -0.04133 -0.04132 3.06066 D37 0.98708 -0.00114 0.00000 -0.04754 -0.04745 0.93963 D38 -3.08939 0.00000 0.00000 -0.02120 -0.02108 -3.11047 D39 1.14389 -0.00109 0.00000 -0.01955 -0.01948 1.12440 D40 -0.97102 -0.00013 0.00000 -0.02576 -0.02561 -0.99663 D41 0.97943 -0.00084 0.00000 -0.03214 -0.03207 0.94737 D42 -1.07048 -0.00193 0.00000 -0.03048 -0.03047 -1.10095 D43 3.09780 -0.00097 0.00000 -0.03669 -0.03660 3.06120 D44 -3.06920 0.00074 0.00000 -0.00080 -0.00083 -3.07002 D45 -1.05428 0.00077 0.00000 0.00189 0.00187 -1.05241 D46 1.11900 0.00158 0.00000 0.00346 0.00341 1.12241 D47 -1.27717 0.00010 0.00000 -0.00706 -0.00707 -1.28424 D48 0.73774 0.00014 0.00000 -0.00437 -0.00437 0.73337 D49 2.91102 0.00095 0.00000 -0.00279 -0.00283 2.90819 D50 1.45530 0.00032 0.00000 -0.01516 -0.01515 1.44016 D51 -2.81296 0.00036 0.00000 -0.01247 -0.01245 -2.82542 D52 -0.63969 0.00117 0.00000 -0.01089 -0.01091 -0.65060 D53 1.80217 -0.00145 0.00000 -0.00960 -0.00948 1.79268 D54 -1.17324 -0.00184 0.00000 -0.00380 -0.00370 -1.17694 D55 -0.01002 0.00076 0.00000 0.01058 0.01060 0.00058 D56 -2.98544 0.00037 0.00000 0.01638 0.01639 -2.96904 D57 -2.72669 0.00061 0.00000 0.01982 0.01982 -2.70687 D58 0.58108 0.00022 0.00000 0.02562 0.02561 0.60669 D59 -1.26538 -0.00180 0.00000 0.00287 0.00291 -1.26247 D60 2.88982 -0.00053 0.00000 0.01486 0.01486 2.90469 D61 0.87116 -0.00048 0.00000 0.01943 0.01947 0.89064 D62 -3.01535 -0.00086 0.00000 -0.01169 -0.01164 -3.02699 D63 1.13985 0.00041 0.00000 0.00030 0.00031 1.14016 D64 -0.87882 0.00046 0.00000 0.00486 0.00492 -0.87389 D65 0.47497 -0.00036 0.00000 0.00389 0.00391 0.47887 D66 -1.65302 0.00091 0.00000 0.01588 0.01586 -1.63716 D67 2.61151 0.00096 0.00000 0.02044 0.02047 2.63198 D68 1.10876 0.00229 0.00000 0.03138 0.03146 1.14022 D69 -1.87245 0.00160 0.00000 0.03470 0.03480 -1.83765 D70 2.91693 0.00129 0.00000 0.02652 0.02655 2.94349 D71 -0.06428 0.00059 0.00000 0.02984 0.02989 -0.03439 D72 -0.58310 0.00099 0.00000 0.00976 0.00974 -0.57336 D73 2.71887 0.00029 0.00000 0.01308 0.01308 2.73196 D74 0.11415 0.00010 0.00000 -0.00044 -0.00039 0.11376 D75 2.22881 -0.00064 0.00000 -0.01324 -0.01318 2.21563 D76 -2.02356 -0.00138 0.00000 -0.01937 -0.01934 -2.04290 D77 -1.95962 0.00058 0.00000 0.00248 0.00249 -1.95713 D78 0.15503 -0.00017 0.00000 -0.01031 -0.01030 0.14473 D79 2.18585 -0.00090 0.00000 -0.01645 -0.01646 2.16939 D80 2.29249 0.00037 0.00000 -0.00067 -0.00066 2.29183 D81 -1.87604 -0.00038 0.00000 -0.01347 -0.01346 -1.88950 D82 0.15478 -0.00111 0.00000 -0.01960 -0.01961 0.13516 D83 0.03588 -0.00016 0.00000 -0.02134 -0.02124 0.01464 D84 3.01748 0.00051 0.00000 -0.02418 -0.02410 2.99338 D85 -2.94069 -0.00054 0.00000 -0.01557 -0.01549 -2.95617 D86 0.04092 0.00013 0.00000 -0.01841 -0.01835 0.02257 Item Value Threshold Converged? Maximum Force 0.017981 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.179774 0.001800 NO RMS Displacement 0.028299 0.001200 NO Predicted change in Energy=-1.776008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.093468 0.017855 0.306150 2 6 0 1.436382 -1.130404 -0.180290 3 6 0 1.381555 1.148510 -0.133588 4 8 0 1.811657 2.231452 0.230120 5 8 0 1.939306 -2.201480 0.118581 6 6 0 0.224090 0.707332 -0.963806 7 1 0 -0.167632 1.354914 -1.752530 8 6 0 0.257441 -0.715748 -0.986525 9 1 0 -0.139000 -1.355233 -1.776409 10 6 0 -1.377121 1.334128 0.293577 11 1 0 -1.238190 2.421800 0.175921 12 6 0 -1.369018 -1.376786 0.324531 13 1 0 -1.207600 -2.464216 0.241342 14 6 0 -2.488681 0.723628 -0.490278 15 1 0 -3.448526 1.032858 0.012923 16 1 0 -2.519487 1.147776 -1.527817 17 6 0 -2.432690 -0.796194 -0.543486 18 1 0 -3.421284 -1.218134 -0.209539 19 1 0 -2.292864 -1.134301 -1.605179 20 6 0 -0.929830 0.690451 1.447007 21 1 0 -0.434937 1.251457 2.253863 22 6 0 -0.936885 -0.708102 1.459543 23 1 0 -0.464838 -1.256495 2.289334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409569 0.000000 3 C 1.406617 2.280052 0.000000 4 O 2.232759 3.407542 1.220670 0.000000 5 O 2.232576 1.220435 3.405453 4.436172 0.000000 6 C 2.362783 2.336840 1.491183 2.503752 3.546084 7 H 3.337434 3.349866 2.250235 2.935440 4.537420 8 C 2.362240 1.487231 2.338075 3.547084 2.501466 9 H 3.347587 2.253879 3.358524 4.549235 2.937086 10 C 3.711835 3.770181 2.797716 3.313235 4.850756 11 H 4.110457 4.460759 2.929185 3.056263 5.610212 12 C 3.732850 2.861087 3.762000 4.810925 3.415778 13 H 4.130609 2.991232 4.460503 5.582593 3.160240 14 C 4.704095 4.351970 3.909793 4.613613 5.341726 15 H 5.641801 5.345967 4.833687 5.399383 6.284970 16 H 5.091121 4.759709 4.142705 4.798282 5.814549 17 C 4.676608 3.900426 4.300971 5.270635 4.639774 18 H 5.675042 4.858546 5.354815 6.283043 5.459904 19 H 4.921438 3.992192 4.569263 5.616379 4.692705 20 C 3.300647 3.400377 2.837357 3.372129 4.284847 21 H 3.421724 3.885898 3.001694 3.178540 4.703109 22 C 3.322705 2.915439 3.370495 4.207962 3.507254 23 H 3.478781 3.119227 3.881207 4.646351 3.374177 6 7 8 9 10 6 C 0.000000 7 H 1.093112 0.000000 8 C 1.423652 2.248353 0.000000 9 H 2.246405 2.710404 1.090882 0.000000 10 C 2.130202 2.376941 2.917609 3.612541 0.000000 11 H 2.525201 2.450156 3.665023 4.391559 1.102802 12 C 2.922559 3.635890 2.191166 2.434616 2.711103 13 H 3.682504 4.432022 2.590588 2.538320 3.802485 14 C 2.753837 2.716445 3.139944 3.390693 1.490874 15 H 3.814194 3.739627 4.217904 4.456193 2.111931 16 H 2.835368 2.371629 3.387779 3.463174 2.158055 17 C 3.081515 3.349558 2.727555 2.663388 2.520550 18 H 4.191073 4.425794 3.793299 3.639679 3.308440 19 H 3.184027 3.276357 2.657438 2.171925 3.246075 20 C 2.672795 3.355517 3.051079 3.898800 1.394558 21 H 3.329231 4.016634 3.853492 4.808899 2.176526 22 C 3.037093 3.894252 2.722080 3.395112 2.392486 23 H 3.861885 4.821250 3.397845 4.079974 3.395090 11 12 13 14 15 11 H 0.000000 12 C 3.803742 0.000000 13 H 4.886550 1.102489 0.000000 14 C 2.211637 2.515809 3.512661 0.000000 15 H 2.615590 3.198099 4.159743 1.127004 0.000000 16 H 2.483461 3.335894 4.230539 1.121311 1.802831 17 C 3.507115 1.490617 2.213391 1.521783 2.164936 18 H 4.261877 2.126546 2.580002 2.172327 2.262123 19 H 4.114670 2.153154 2.521134 2.175603 2.941154 20 C 2.169865 2.392970 3.388615 2.486804 2.918506 21 H 2.516498 3.391533 4.295752 3.467965 3.761824 22 C 3.396285 1.386409 2.154353 2.873973 3.381123 23 H 4.312127 2.166209 2.490895 3.967754 4.396087 16 17 18 19 20 16 H 0.000000 17 C 2.180702 0.000000 18 H 2.854580 1.125555 0.000000 19 H 2.294607 1.122969 1.796711 0.000000 20 C 3.403783 2.903578 3.548829 3.808336 0.000000 21 H 4.319398 4.001132 4.591895 4.902647 1.100302 22 C 3.856583 2.501463 3.036150 3.378290 1.398626 23 H 4.957090 3.479826 3.871229 4.303934 2.171711 21 22 23 21 H 0.000000 22 C 2.173193 0.000000 23 H 2.508382 1.100962 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 -2.163093 -0.036638 0.198066 2 6 0 -1.497187 1.126326 -0.238934 3 6 0 -1.436049 -1.152859 -0.253631 4 8 0 -1.872023 -2.246551 0.068548 5 8 0 -2.011392 2.187426 0.075901 6 6 0 -0.258503 -0.685904 -1.040374 7 1 0 0.156089 -1.310419 -1.835980 8 6 0 -0.295965 0.737169 -1.024733 9 1 0 0.119102 1.399269 -1.785894 10 6 0 1.310965 -1.343074 0.241288 11 1 0 1.178807 -2.427433 0.090050 12 6 0 1.293048 1.365919 0.346733 13 1 0 1.130277 2.454812 0.289299 14 6 0 2.440835 -0.708263 -0.495676 15 1 0 3.388057 -1.028800 0.024096 16 1 0 2.500478 -1.103487 -1.543330 17 6 0 2.381225 0.812299 -0.508435 18 1 0 3.359236 1.227404 -0.136875 19 1 0 2.268406 1.179263 -1.563740 20 6 0 0.831191 -0.732688 1.399751 21 1 0 0.316998 -1.317063 2.177423 22 6 0 0.833270 0.664997 1.451017 23 1 0 0.337625 1.189019 2.282795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611273 0.8587168 0.6506946 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 468.6892015745 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.010688 0.003693 0.007689 Ang= 1.57 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) = -0.507357153966E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.000515840 -0.000337603 0.000909016 2 6 -0.000746559 0.000367602 -0.002323224 3 6 -0.001073669 -0.000507690 -0.000767810 4 8 0.000639748 0.000632865 -0.000616730 5 8 0.000068657 -0.000759960 0.000414299 6 6 0.000410443 -0.012495736 0.000125705 7 1 -0.000264032 -0.000966668 -0.000508170 8 6 -0.001589435 0.014762029 0.004129570 9 1 0.000166544 -0.000358003 0.000112150 10 6 0.000612373 0.000746319 -0.001247484 11 1 -0.000037177 -0.000015614 0.000576447 12 6 0.000007559 -0.003866392 -0.007358880 13 1 -0.000311642 -0.000167155 -0.001014072 14 6 -0.001156472 0.000520683 0.000672508 15 1 -0.000367185 0.000399633 -0.000717096 16 1 0.000985271 -0.000271260 -0.000125714 17 6 0.000881590 -0.000362270 -0.000611497 18 1 0.000031112 0.000307796 0.000670342 19 1 0.000006310 -0.000422007 0.000095346 20 6 0.000418020 -0.002943148 0.001474503 21 1 -0.000191708 0.000234181 0.000026492 22 6 0.001729332 0.005396557 0.006108727 23 1 0.000296760 0.000105840 -0.000024430 ------------------------------------------------------------------- Cartesian Forces: Max 0.014762029 RMS 0.002864453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010806905 RMS 0.001220731 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 --- -0.07416 -0.01198 0.00134 0.00729 0.00959 Eigenvalues --- 0.01014 0.01397 0.01516 0.01748 0.02086 Eigenvalues --- 0.02297 0.02738 0.03042 0.03187 0.03242 Eigenvalues --- 0.03346 0.03624 0.03668 0.03746 0.03887 Eigenvalues --- 0.04245 0.04352 0.04610 0.04701 0.05265 Eigenvalues --- 0.05745 0.06538 0.06796 0.07098 0.07246 Eigenvalues --- 0.08270 0.09535 0.10086 0.10165 0.10675 Eigenvalues --- 0.13709 0.15338 0.16884 0.17129 0.22496 Eigenvalues --- 0.27952 0.29097 0.29987 0.30041 0.31433 Eigenvalues --- 0.32351 0.32394 0.32450 0.33522 0.33739 Eigenvalues --- 0.34123 0.35224 0.36268 0.36838 0.37900 Eigenvalues --- 0.38361 0.39730 0.41546 0.46080 0.57588 Eigenvalues --- 0.70049 1.18841 1.19663 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D6 D9 1 -0.60511 -0.54655 0.15858 -0.13128 -0.12684 D57 D73 D24 D72 D65 1 0.12313 -0.11885 0.11627 -0.11576 0.11419 RFO step: Lambda0=5.789944168D-05 Lambda=-1.28351232D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07581580 RMS(Int)= 0.00287800 Iteration 2 RMS(Cart)= 0.00389609 RMS(Int)= 0.00085853 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00085851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66370 -0.00114 0.00000 -0.00085 0.00058 2.66428 R2 2.65812 -0.00082 0.00000 0.00648 0.00785 2.66597 R3 2.30629 0.00080 0.00000 0.00124 0.00124 2.30752 R4 2.81046 -0.00108 0.00000 0.00482 0.00433 2.81479 R5 2.30673 0.00060 0.00000 0.00072 0.00072 2.30746 R6 2.81793 -0.00065 0.00000 -0.00249 -0.00307 2.81485 R7 2.06568 -0.00011 0.00000 0.00197 0.00197 2.06765 R8 2.69031 -0.01081 0.00000 -0.10826 -0.10979 2.58052 R9 4.02550 0.00018 0.00000 0.16835 0.16763 4.19312 R10 2.06147 0.00007 0.00000 0.00760 0.00760 2.06907 R11 4.14070 -0.00225 0.00000 -0.03021 -0.02944 4.11127 R12 2.08399 -0.00008 0.00000 -0.00227 -0.00227 2.08172 R13 2.81734 0.00002 0.00000 -0.00305 -0.00216 2.81518 R14 2.63533 0.00192 0.00000 0.00296 0.00180 2.63713 R15 2.08340 0.00020 0.00000 -0.00200 -0.00200 2.08140 R16 2.81686 -0.00120 0.00000 -0.01067 -0.01042 2.80643 R17 2.61993 0.00679 0.00000 0.04272 0.04241 2.66234 R18 2.12973 0.00010 0.00000 -0.00093 -0.00093 2.12880 R19 2.11897 -0.00001 0.00000 0.00173 0.00173 2.12070 R20 2.87575 -0.00052 0.00000 0.00044 0.00189 2.87764 R21 2.12699 0.00006 0.00000 0.00359 0.00359 2.13058 R22 2.12210 0.00004 0.00000 -0.00081 -0.00081 2.12129 R23 2.07927 0.00005 0.00000 0.00063 0.00063 2.07990 R24 2.64302 -0.00225 0.00000 0.00002 -0.00154 2.64148 R25 2.08052 0.00006 0.00000 -0.00154 -0.00154 2.07897 A1 1.88702 -0.00221 0.00000 -0.01487 -0.01496 1.87206 A2 2.02452 0.00010 0.00000 0.00727 0.00812 2.03263 A3 1.90656 0.00001 0.00000 -0.01223 -0.01409 1.89247 A4 2.35196 -0.00011 0.00000 0.00527 0.00612 2.35808 A5 2.02822 0.00019 0.00000 0.00398 0.00493 2.03316 A6 1.90614 -0.00011 0.00000 -0.00520 -0.00719 1.89894 A7 2.34880 -0.00008 0.00000 0.00132 0.00226 2.35106 A8 2.09972 -0.00023 0.00000 0.00921 0.01004 2.10976 A9 1.86131 0.00104 0.00000 0.01255 0.01126 1.87257 A10 1.73936 -0.00099 0.00000 0.00822 0.01055 1.74991 A11 2.20069 -0.00093 0.00000 -0.00108 -0.00171 2.19898 A12 1.55302 0.00025 0.00000 -0.01363 -0.01390 1.53911 A13 1.89774 0.00080 0.00000 -0.03226 -0.03371 1.86403 A14 1.86358 0.00128 0.00000 0.02084 0.02078 1.88436 A15 2.11433 -0.00086 0.00000 -0.04334 -0.04283 2.07150 A16 1.75172 -0.00101 0.00000 -0.03899 -0.03891 1.71281 A17 2.20064 -0.00046 0.00000 0.01779 0.01717 2.21781 A18 1.84900 0.00176 0.00000 0.05313 0.05241 1.90140 A19 1.55743 -0.00081 0.00000 -0.01030 -0.01150 1.54593 A20 1.70372 0.00094 0.00000 -0.00546 -0.00457 1.69916 A21 1.70076 -0.00122 0.00000 -0.05220 -0.05320 1.64755 A22 1.68233 0.00012 0.00000 0.00995 0.00993 1.69225 A23 2.02830 -0.00053 0.00000 -0.00165 -0.00189 2.02641 A24 2.09794 -0.00051 0.00000 0.00349 0.00254 2.10047 A25 2.07715 0.00110 0.00000 0.01781 0.01785 2.09499 A26 1.71503 0.00073 0.00000 0.00406 0.00490 1.71994 A27 1.63459 -0.00071 0.00000 0.01715 0.01485 1.64943 A28 1.68401 -0.00035 0.00000 -0.01889 -0.01729 1.66672 A29 2.03165 -0.00074 0.00000 -0.02562 -0.02458 2.00707 A30 2.08503 0.00053 0.00000 0.03025 0.02913 2.11416 A31 2.10748 0.00034 0.00000 -0.00562 -0.00547 2.10200 A32 1.86281 0.00023 0.00000 0.01180 0.01167 1.87448 A33 1.93059 -0.00012 0.00000 -0.00659 -0.00615 1.92443 A34 1.98222 -0.00026 0.00000 -0.00758 -0.00819 1.97404 A35 1.86079 -0.00002 0.00000 -0.00075 -0.00081 1.85999 A36 1.89756 0.00065 0.00000 0.00696 0.00753 1.90509 A37 1.92456 -0.00042 0.00000 -0.00263 -0.00293 1.92163 A38 1.97674 0.00011 0.00000 0.01782 0.01657 1.99331 A39 1.88385 0.00013 0.00000 -0.01017 -0.00946 1.87438 A40 1.92242 -0.00048 0.00000 -0.00962 -0.00977 1.91265 A41 1.90890 0.00009 0.00000 -0.01839 -0.01799 1.89091 A42 1.91594 0.00001 0.00000 0.01349 0.01392 1.92986 A43 1.85147 0.00016 0.00000 0.00549 0.00532 1.85678 A44 2.11232 -0.00012 0.00000 -0.01024 -0.01022 2.10209 A45 2.05707 -0.00018 0.00000 0.00722 0.00711 2.06418 A46 2.10080 0.00024 0.00000 0.00192 0.00186 2.10266 A47 2.06749 -0.00123 0.00000 -0.01052 -0.01004 2.05745 A48 2.10648 0.00074 0.00000 -0.00015 -0.00074 2.10573 A49 2.09748 0.00041 0.00000 0.00432 0.00348 2.10096 D1 3.14026 -0.00063 0.00000 0.02668 0.02605 -3.11688 D2 0.01441 -0.00068 0.00000 0.00964 0.00852 0.02293 D3 3.11655 0.00091 0.00000 0.06387 0.06269 -3.10395 D4 -0.01851 0.00070 0.00000 0.05085 0.04932 0.03081 D5 -0.00457 0.00040 0.00000 -0.06841 -0.06817 -0.07274 D6 2.68813 0.00028 0.00000 -0.07039 -0.07073 2.61741 D7 -1.92945 -0.00152 0.00000 -0.11747 -0.11590 -2.04535 D8 -3.12623 0.00033 0.00000 -0.08995 -0.09036 3.06659 D9 -0.43353 0.00022 0.00000 -0.09192 -0.09292 -0.52645 D10 1.23207 -0.00159 0.00000 -0.13900 -0.13809 1.09398 D11 -2.64574 0.00006 0.00000 -0.13035 -0.12971 -2.77545 D12 0.01560 -0.00041 0.00000 -0.09325 -0.09284 -0.07724 D13 1.98800 0.00040 0.00000 -0.12122 -0.12187 1.86612 D14 0.50409 -0.00021 0.00000 -0.14675 -0.14655 0.35753 D15 -3.11777 -0.00068 0.00000 -0.10965 -0.10968 3.05574 D16 -1.14536 0.00013 0.00000 -0.13762 -0.13872 -1.28408 D17 -0.00649 0.00001 0.00000 0.09538 0.09535 0.08886 D18 -2.67053 0.00023 0.00000 0.11776 0.11806 -2.55247 D19 1.84971 0.00008 0.00000 0.08115 0.08189 1.93160 D20 2.61887 -0.00019 0.00000 0.13929 0.13914 2.75801 D21 -0.04517 0.00003 0.00000 0.16168 0.16185 0.11668 D22 -1.80812 -0.00012 0.00000 0.12507 0.12568 -1.68244 D23 -1.86764 0.00033 0.00000 0.09383 0.09263 -1.77501 D24 1.75151 0.00055 0.00000 0.11621 0.11533 1.86685 D25 -0.01144 0.00040 0.00000 0.07960 0.07916 0.06773 D26 1.20181 -0.00072 0.00000 -0.07490 -0.07393 1.12788 D27 -3.02479 -0.00133 0.00000 -0.08929 -0.08746 -3.11225 D28 -0.92251 -0.00042 0.00000 -0.07958 -0.07781 -1.00032 D29 -0.90291 -0.00046 0.00000 -0.08238 -0.08232 -0.98523 D30 1.15368 -0.00107 0.00000 -0.09677 -0.09585 1.05783 D31 -3.02723 -0.00016 0.00000 -0.08706 -0.08619 -3.11342 D32 -3.13746 0.00025 0.00000 -0.06771 -0.06785 3.07787 D33 -1.08088 -0.00036 0.00000 -0.08210 -0.08138 -1.16226 D34 1.02140 0.00055 0.00000 -0.07239 -0.07172 0.94968 D35 -1.17421 0.00068 0.00000 -0.07475 -0.07653 -1.25074 D36 3.06066 0.00147 0.00000 -0.05256 -0.05514 3.00553 D37 0.93963 0.00130 0.00000 -0.04707 -0.04950 0.89013 D38 -3.11047 -0.00087 0.00000 -0.09890 -0.09923 3.07348 D39 1.12440 -0.00008 0.00000 -0.07671 -0.07784 1.04656 D40 -0.99663 -0.00025 0.00000 -0.07122 -0.07220 -1.06883 D41 0.94737 -0.00046 0.00000 -0.12490 -0.12492 0.82245 D42 -1.10095 0.00033 0.00000 -0.10271 -0.10353 -1.20447 D43 3.06120 0.00016 0.00000 -0.09722 -0.09788 2.96332 D44 -3.07002 -0.00011 0.00000 0.04245 0.04137 -3.02865 D45 -1.05241 -0.00007 0.00000 0.04480 0.04377 -1.00864 D46 1.12241 -0.00091 0.00000 0.03036 0.02904 1.15146 D47 -1.28424 0.00019 0.00000 0.00804 0.00804 -1.27620 D48 0.73337 0.00023 0.00000 0.01038 0.01043 0.74380 D49 2.90819 -0.00062 0.00000 -0.00406 -0.00429 2.90390 D50 1.44016 0.00021 0.00000 0.05737 0.05769 1.49784 D51 -2.82542 0.00025 0.00000 0.05971 0.06008 -2.76534 D52 -0.65060 -0.00060 0.00000 0.04527 0.04536 -0.60524 D53 1.79268 0.00095 0.00000 0.03620 0.03708 1.82977 D54 -1.17694 0.00130 0.00000 0.04322 0.04484 -1.13210 D55 0.00058 -0.00011 0.00000 0.03561 0.03566 0.03624 D56 -2.96904 0.00024 0.00000 0.04263 0.04341 -2.92564 D57 -2.70687 -0.00015 0.00000 -0.01467 -0.01526 -2.72213 D58 0.60669 0.00021 0.00000 -0.00765 -0.00751 0.59918 D59 -1.26247 0.00092 0.00000 0.03375 0.03354 -1.22893 D60 2.90469 0.00065 0.00000 0.05268 0.05241 2.95709 D61 0.89064 0.00064 0.00000 0.05696 0.05642 0.94706 D62 -3.02699 0.00059 0.00000 0.02444 0.02470 -3.00230 D63 1.14016 0.00032 0.00000 0.04337 0.04356 1.18372 D64 -0.87389 0.00031 0.00000 0.04765 0.04758 -0.82631 D65 0.47887 0.00012 0.00000 0.02114 0.02139 0.50026 D66 -1.63716 -0.00015 0.00000 0.04007 0.04025 -1.59690 D67 2.63198 -0.00015 0.00000 0.04436 0.04427 2.67625 D68 1.14022 -0.00108 0.00000 0.02703 0.02530 1.16552 D69 -1.83765 -0.00057 0.00000 0.07057 0.06925 -1.76841 D70 2.94349 -0.00031 0.00000 0.02790 0.02748 2.97097 D71 -0.03439 0.00020 0.00000 0.07145 0.07143 0.03704 D72 -0.57336 -0.00009 0.00000 0.01957 0.01946 -0.55389 D73 2.73196 0.00042 0.00000 0.06312 0.06341 2.79537 D74 0.11376 -0.00014 0.00000 -0.05164 -0.05212 0.06165 D75 2.21563 0.00015 0.00000 -0.06578 -0.06609 2.14954 D76 -2.04290 0.00041 0.00000 -0.06204 -0.06226 -2.10516 D77 -1.95713 -0.00071 0.00000 -0.06648 -0.06679 -2.02392 D78 0.14473 -0.00041 0.00000 -0.08063 -0.08076 0.06397 D79 2.16939 -0.00016 0.00000 -0.07689 -0.07693 2.09246 D80 2.29183 -0.00082 0.00000 -0.06815 -0.06854 2.22329 D81 -1.88950 -0.00053 0.00000 -0.08229 -0.08251 -1.97201 D82 0.13516 -0.00028 0.00000 -0.07855 -0.07868 0.05648 D83 0.01464 0.00001 0.00000 -0.01950 -0.01986 -0.00522 D84 2.99338 -0.00046 0.00000 -0.06324 -0.06408 2.92930 D85 -2.95617 0.00041 0.00000 -0.01127 -0.01086 -2.96703 D86 0.02257 -0.00007 0.00000 -0.05501 -0.05509 -0.03251 Item Value Threshold Converged? Maximum Force 0.010807 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.484101 0.001800 NO RMS Displacement 0.075886 0.001200 NO Predicted change in Energy=-6.197743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.087325 0.072377 0.320286 2 6 0 1.396684 -1.087162 -0.087433 3 6 0 1.416087 1.178732 -0.241582 4 8 0 1.902457 2.277806 -0.026055 5 8 0 1.825289 -2.151198 0.331115 6 6 0 0.231126 0.687436 -0.998729 7 1 0 -0.230612 1.300407 -1.778625 8 6 0 0.265892 -0.677284 -0.966059 9 1 0 -0.065961 -1.364939 -1.750802 10 6 0 -1.400113 1.320317 0.365846 11 1 0 -1.245596 2.407296 0.275723 12 6 0 -1.367354 -1.395755 0.278728 13 1 0 -1.225180 -2.477380 0.127009 14 6 0 -2.484218 0.740359 -0.475381 15 1 0 -3.466651 1.051570 -0.020408 16 1 0 -2.454702 1.182438 -1.506444 17 6 0 -2.429958 -0.779329 -0.555788 18 1 0 -3.418208 -1.188956 -0.199816 19 1 0 -2.313591 -1.114076 -1.620916 20 6 0 -0.950659 0.635528 1.495669 21 1 0 -0.468333 1.179301 2.322147 22 6 0 -0.927714 -0.761570 1.457450 23 1 0 -0.400697 -1.330850 2.237508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409877 0.000000 3 C 1.410772 2.271214 0.000000 4 O 2.240099 3.403319 1.221053 0.000000 5 O 2.238988 1.221088 3.403507 4.444052 0.000000 6 C 2.358723 2.310451 1.489556 2.503740 3.516772 7 H 3.359512 3.347941 2.255864 2.928616 4.537765 8 C 2.352508 1.489521 2.300567 3.506352 2.507349 9 H 3.315407 2.232327 3.308243 4.485422 2.920515 10 C 3.704275 3.717995 2.884441 3.460829 4.738759 11 H 4.069667 4.395993 2.976832 3.165133 5.496659 12 C 3.753925 2.805211 3.827043 4.927434 3.281221 13 H 4.184652 2.975375 4.525407 5.693622 3.074640 14 C 4.688102 4.307173 3.931821 4.669963 5.251989 15 H 5.649915 5.313256 4.889399 5.507359 6.195637 16 H 5.019879 4.690186 4.072210 4.730350 5.727833 17 C 4.679611 3.867467 4.327215 5.328837 4.558042 18 H 5.672069 4.817279 5.383131 6.352803 5.357430 19 H 4.954191 4.014777 4.590211 5.641232 4.692161 20 C 3.305755 3.314195 2.985733 3.626705 4.102184 21 H 3.429886 3.797528 3.181784 3.513034 4.507453 22 C 3.328524 2.809893 3.484952 4.410041 3.283096 23 H 3.440210 2.948781 3.967946 4.842586 3.043405 6 7 8 9 10 6 C 0.000000 7 H 1.094154 0.000000 8 C 1.365554 2.195005 0.000000 9 H 2.205928 2.670572 1.094906 0.000000 10 C 2.218906 2.442721 2.922320 3.670253 0.000000 11 H 2.600548 2.544747 3.652568 4.441632 1.101600 12 C 2.920055 3.576895 2.175589 2.411134 2.717666 13 H 3.661171 4.346526 2.580395 2.471333 3.809218 14 C 2.765825 2.662864 3.132664 3.450645 1.489731 15 H 3.842298 3.691232 4.220790 4.516467 2.119433 16 H 2.777853 2.243786 3.339493 3.500703 2.153285 17 C 3.070662 3.264622 2.728799 2.712836 2.513663 18 H 4.180520 4.341697 3.797569 3.697849 3.269423 19 H 3.179331 3.192712 2.696917 2.265313 3.272298 20 C 2.760676 3.417826 3.043612 3.914605 1.395509 21 H 3.429197 4.109442 3.846855 4.819126 2.171455 22 C 3.078204 3.899985 2.702812 3.376322 2.397709 23 H 3.865994 4.804349 3.336814 4.002478 3.395679 11 12 13 14 15 11 H 0.000000 12 C 3.805001 0.000000 13 H 4.886982 1.101429 0.000000 14 C 2.208398 2.525678 3.507406 0.000000 15 H 2.618926 3.238198 4.183230 1.126510 0.000000 16 H 2.477566 3.319072 4.192155 1.122228 1.802628 17 C 3.499814 1.485101 2.191137 1.522781 2.171072 18 H 4.228405 2.116074 2.564416 2.161140 2.248219 19 H 4.139796 2.140877 2.469510 2.186388 2.929367 20 C 2.171271 2.404307 3.411567 2.499567 2.966783 21 H 2.509972 3.408037 4.331601 3.476008 3.807072 22 C 3.396945 1.408850 2.191475 2.900746 3.452208 23 H 4.305367 2.185282 2.539391 3.998842 4.491568 16 17 18 19 20 16 H 0.000000 17 C 2.180112 0.000000 18 H 2.873870 1.127452 0.000000 19 H 2.303691 1.122539 1.801474 0.000000 20 C 3.402049 2.898038 3.506025 3.825154 0.000000 21 H 4.313210 3.995838 4.546505 4.920600 1.100633 22 C 3.859471 2.512007 3.021878 3.394296 1.397809 23 H 4.955071 3.496367 3.881502 4.312028 2.172424 21 22 23 21 H 0.000000 22 C 2.173871 0.000000 23 H 2.512488 1.100145 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 -2.158453 0.084342 0.226637 2 6 0 -1.389552 1.165313 -0.250905 3 6 0 -1.548094 -1.100314 -0.236319 4 8 0 -2.106013 -2.148137 0.049627 5 8 0 -1.757938 2.282174 0.077681 6 6 0 -0.321656 -0.741077 -1.001548 7 1 0 0.114344 -1.438385 -1.723239 8 6 0 -0.271473 0.621769 -1.071350 9 1 0 0.116437 1.226490 -1.897580 10 6 0 1.242679 -1.367392 0.442103 11 1 0 1.022004 -2.446591 0.429761 12 6 0 1.381569 1.331207 0.152309 13 1 0 1.310066 2.404910 -0.082625 14 6 0 2.375493 -0.920111 -0.415784 15 1 0 3.328418 -1.255463 0.082713 16 1 0 2.336364 -1.436319 -1.411472 17 6 0 2.417902 0.589601 -0.610291 18 1 0 3.423493 0.963819 -0.264034 19 1 0 2.341339 0.849266 -1.699697 20 6 0 0.817322 -0.572876 1.507589 21 1 0 0.287537 -1.022042 2.361388 22 6 0 0.882568 0.816106 1.364962 23 1 0 0.378688 1.473932 2.088624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573307 0.8561693 0.6522105 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 468.5817893661 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 0.036082 -0.002552 0.033282 Ang= 5.63 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) = -0.486403377532E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.000329272 0.000460096 -0.000753698 2 6 0.006145398 -0.002965076 0.003602302 3 6 -0.000061949 0.006323459 0.006178151 4 8 -0.000530330 -0.002383121 -0.000327518 5 8 0.000068708 0.001804009 -0.001477068 6 6 0.002897596 0.035987043 -0.008963410 7 1 -0.000517805 0.002095292 0.002006297 8 6 0.003233154 -0.041631191 -0.005861836 9 1 -0.004008086 -0.000618911 0.001403992 10 6 -0.002609280 -0.002003041 0.011918384 11 1 0.000527267 -0.000166467 0.000370574 12 6 0.002247407 0.008458733 0.023752892 13 1 0.002502716 0.000139433 0.002181054 14 6 0.004045327 -0.000930273 -0.000346682 15 1 0.000348997 0.000075420 -0.000127094 16 1 -0.000021006 -0.000166953 0.000062559 17 6 -0.004008920 0.000766109 -0.000173358 18 1 0.000187958 -0.000521811 -0.000379773 19 1 -0.000296997 0.001048845 -0.000473811 20 6 -0.002388791 0.010640342 -0.010753785 21 1 0.000325991 -0.000464150 -0.000098459 22 6 -0.006223912 -0.015387433 -0.021957172 23 1 -0.001534170 -0.000560354 0.000217461 ------------------------------------------------------------------- Cartesian Forces: Max 0.041631191 RMS 0.008660624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033381993 RMS 0.003880383 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 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07789 -0.01348 0.00405 0.00707 0.00961 Eigenvalues --- 0.01054 0.01395 0.01517 0.01835 0.02112 Eigenvalues --- 0.02297 0.02772 0.03048 0.03198 0.03229 Eigenvalues --- 0.03335 0.03646 0.03668 0.03743 0.03884 Eigenvalues --- 0.04229 0.04363 0.04626 0.04672 0.05347 Eigenvalues --- 0.05830 0.06565 0.06791 0.07094 0.07245 Eigenvalues --- 0.08284 0.09524 0.10040 0.10097 0.10650 Eigenvalues --- 0.13704 0.15290 0.16899 0.17190 0.22785 Eigenvalues --- 0.27974 0.29106 0.30022 0.30074 0.31697 Eigenvalues --- 0.32351 0.32396 0.32450 0.33554 0.33963 Eigenvalues --- 0.34128 0.35875 0.36293 0.36860 0.37919 Eigenvalues --- 0.38367 0.40703 0.41533 0.46940 0.58257 Eigenvalues --- 0.70301 1.18840 1.19663 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D73 D18 1 -0.59110 -0.55968 -0.13677 -0.13514 0.13176 D65 D72 D57 D11 D58 1 0.12586 -0.12307 0.12288 0.11686 0.11249 RFO step: Lambda0=7.183665575D-04 Lambda=-1.38701746D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08143479 RMS(Int)= 0.00322056 Iteration 2 RMS(Cart)= 0.00395580 RMS(Int)= 0.00085278 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00085275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66428 0.00382 0.00000 -0.00162 -0.00120 2.66309 R2 2.66597 0.00330 0.00000 -0.00051 -0.00013 2.66584 R3 2.30752 -0.00205 0.00000 -0.00143 -0.00143 2.30609 R4 2.81479 0.00457 0.00000 0.00572 0.00563 2.82042 R5 2.30746 -0.00241 0.00000 -0.00215 -0.00215 2.30530 R6 2.81485 0.00211 0.00000 -0.00709 -0.00727 2.80758 R7 2.06765 -0.00004 0.00000 -0.00771 -0.00771 2.05994 R8 2.58052 0.03338 0.00000 0.13780 0.13665 2.71718 R9 4.19312 0.00115 0.00000 -0.12192 -0.12235 4.07077 R10 2.06907 0.00060 0.00000 -0.00151 -0.00151 2.06756 R11 4.11127 0.00358 0.00000 -0.09444 -0.09417 4.01710 R12 2.08172 -0.00012 0.00000 0.00062 0.00062 2.08234 R13 2.81518 -0.00078 0.00000 0.00769 0.00720 2.82238 R14 2.63713 -0.01161 0.00000 -0.03282 -0.03206 2.60507 R15 2.08140 -0.00011 0.00000 0.00208 0.00208 2.08348 R16 2.80643 0.00443 0.00000 0.01740 0.01787 2.82430 R17 2.66234 -0.02264 0.00000 -0.06202 -0.06226 2.60008 R18 2.12880 -0.00033 0.00000 -0.00069 -0.00069 2.12811 R19 2.12070 -0.00012 0.00000 -0.00176 -0.00176 2.11894 R20 2.87764 0.00252 0.00000 0.00415 0.00405 2.88169 R21 2.13058 -0.00010 0.00000 -0.00354 -0.00354 2.12704 R22 2.12129 0.00011 0.00000 0.00098 0.00098 2.12227 R23 2.07990 -0.00016 0.00000 0.00113 0.00113 2.08103 R24 2.64148 0.00847 0.00000 0.00031 0.00084 2.64232 R25 2.07897 -0.00029 0.00000 0.00353 0.00353 2.08250 A1 1.87206 0.00764 0.00000 0.02426 0.02379 1.89585 A2 2.03263 0.00001 0.00000 -0.00650 -0.00679 2.02584 A3 1.89247 -0.00048 0.00000 0.00817 0.00711 1.89958 A4 2.35808 0.00047 0.00000 -0.00178 -0.00193 2.35615 A5 2.03316 -0.00027 0.00000 -0.00600 -0.00573 2.02743 A6 1.89894 -0.00051 0.00000 0.00405 0.00303 1.90197 A7 2.35106 0.00077 0.00000 0.00171 0.00191 2.35297 A8 2.10976 0.00022 0.00000 0.00969 0.00973 2.11948 A9 1.87257 -0.00209 0.00000 -0.01005 -0.00983 1.86274 A10 1.74991 0.00201 0.00000 -0.00975 -0.00863 1.74128 A11 2.19898 0.00288 0.00000 -0.00018 -0.00037 2.19861 A12 1.53911 -0.00059 0.00000 0.00931 0.01068 1.54980 A13 1.86403 -0.00320 0.00000 0.00152 -0.00126 1.86277 A14 1.88436 -0.00437 0.00000 -0.02922 -0.02928 1.85508 A15 2.07150 0.00227 0.00000 0.02623 0.02531 2.09681 A16 1.71281 0.00475 0.00000 0.07184 0.07351 1.78632 A17 2.21781 0.00208 0.00000 -0.01201 -0.01167 2.20613 A18 1.90140 -0.00414 0.00000 -0.02291 -0.02487 1.87653 A19 1.54593 0.00035 0.00000 -0.00610 -0.00651 1.53942 A20 1.69916 -0.00244 0.00000 -0.00523 -0.00421 1.69494 A21 1.64755 0.00137 0.00000 -0.01433 -0.01583 1.63173 A22 1.69225 0.00076 0.00000 0.04073 0.04095 1.73321 A23 2.02641 0.00189 0.00000 0.00985 0.01038 2.03679 A24 2.10047 0.00157 0.00000 0.01092 0.01037 2.11084 A25 2.09499 -0.00337 0.00000 -0.02935 -0.02949 2.06551 A26 1.71994 -0.00234 0.00000 -0.01155 -0.01068 1.70925 A27 1.64943 0.00114 0.00000 -0.02437 -0.02410 1.62533 A28 1.66672 0.00131 0.00000 0.00934 0.00815 1.67487 A29 2.00707 0.00266 0.00000 0.01170 0.01153 2.01860 A30 2.11416 -0.00075 0.00000 -0.00607 -0.00564 2.10852 A31 2.10200 -0.00198 0.00000 0.00380 0.00326 2.10526 A32 1.87448 -0.00050 0.00000 -0.00308 -0.00198 1.87250 A33 1.92443 -0.00051 0.00000 -0.00114 -0.00035 1.92409 A34 1.97404 0.00157 0.00000 0.00465 0.00157 1.97560 A35 1.85999 0.00024 0.00000 0.00571 0.00524 1.86523 A36 1.90509 -0.00208 0.00000 -0.00456 -0.00345 1.90164 A37 1.92163 0.00113 0.00000 -0.00158 -0.00086 1.92077 A38 1.99331 -0.00090 0.00000 -0.01074 -0.01241 1.98090 A39 1.87438 -0.00003 0.00000 0.01329 0.01358 1.88796 A40 1.91265 0.00108 0.00000 -0.00674 -0.00613 1.90652 A41 1.89091 -0.00046 0.00000 0.00911 0.01023 1.90114 A42 1.92986 0.00051 0.00000 -0.00487 -0.00514 1.92472 A43 1.85678 -0.00020 0.00000 0.00164 0.00144 1.85822 A44 2.10209 -0.00027 0.00000 0.00712 0.00721 2.10930 A45 2.06418 0.00138 0.00000 0.00363 0.00357 2.06775 A46 2.10266 -0.00090 0.00000 -0.00755 -0.00778 2.09488 A47 2.05745 0.00435 0.00000 0.01899 0.01792 2.07537 A48 2.10573 -0.00271 0.00000 -0.00612 -0.00578 2.09996 A49 2.10096 -0.00132 0.00000 -0.01375 -0.01313 2.08783 D1 -3.11688 0.00201 0.00000 0.11504 0.11696 -2.99992 D2 0.02293 0.00097 0.00000 0.06539 0.06698 0.08990 D3 -3.10395 -0.00096 0.00000 -0.01381 -0.01503 -3.11898 D4 0.03081 -0.00167 0.00000 -0.04464 -0.04515 -0.01435 D5 -0.07274 0.00102 0.00000 -0.05929 -0.05903 -0.13176 D6 2.61741 0.00144 0.00000 -0.09270 -0.09285 2.52455 D7 -2.04535 0.00486 0.00000 -0.05539 -0.05239 -2.09774 D8 3.06659 -0.00030 0.00000 -0.12227 -0.12254 2.94405 D9 -0.52645 0.00012 0.00000 -0.15568 -0.15637 -0.68282 D10 1.09398 0.00354 0.00000 -0.11838 -0.11591 0.97807 D11 -2.77545 -0.00018 0.00000 0.01046 0.01016 -2.76528 D12 -0.07724 0.00258 0.00000 0.00867 0.00845 -0.06879 D13 1.86612 -0.00077 0.00000 0.00321 0.00063 1.86676 D14 0.35753 -0.00108 0.00000 -0.02840 -0.02799 0.32954 D15 3.05574 0.00169 0.00000 -0.03019 -0.02971 3.02603 D16 -1.28408 -0.00166 0.00000 -0.03565 -0.03753 -1.32161 D17 0.08886 -0.00200 0.00000 0.03002 0.03003 0.11888 D18 -2.55247 -0.00229 0.00000 0.05489 0.05474 -2.49773 D19 1.93160 -0.00032 0.00000 0.08912 0.09001 2.02160 D20 2.75801 -0.00002 0.00000 0.03112 0.03133 2.78933 D21 0.11668 -0.00031 0.00000 0.05599 0.05604 0.17271 D22 -1.68244 0.00166 0.00000 0.09022 0.09131 -1.59113 D23 -1.77501 -0.00207 0.00000 0.04446 0.04418 -1.73083 D24 1.86685 -0.00236 0.00000 0.06933 0.06889 1.93574 D25 0.06773 -0.00039 0.00000 0.10356 0.10417 0.17189 D26 1.12788 0.00066 0.00000 -0.07843 -0.07795 1.04993 D27 -3.11225 0.00247 0.00000 -0.07182 -0.07080 3.10013 D28 -1.00032 -0.00059 0.00000 -0.09783 -0.09756 -1.09788 D29 -0.98523 0.00041 0.00000 -0.08939 -0.08923 -1.07445 D30 1.05783 0.00222 0.00000 -0.08278 -0.08208 0.97575 D31 -3.11342 -0.00084 0.00000 -0.10879 -0.10884 3.06093 D32 3.07787 -0.00183 0.00000 -0.09279 -0.09242 2.98545 D33 -1.16226 -0.00002 0.00000 -0.08618 -0.08528 -1.24753 D34 0.94968 -0.00308 0.00000 -0.11219 -0.11203 0.83765 D35 -1.25074 -0.00125 0.00000 -0.07159 -0.07180 -1.32254 D36 3.00553 -0.00383 0.00000 -0.07668 -0.07733 2.92820 D37 0.89013 -0.00220 0.00000 -0.07805 -0.07796 0.81217 D38 3.07348 0.00272 0.00000 -0.06360 -0.06283 3.01066 D39 1.04656 0.00014 0.00000 -0.06869 -0.06835 0.97821 D40 -1.06883 0.00178 0.00000 -0.07006 -0.06899 -1.13782 D41 0.82245 0.00133 0.00000 -0.04237 -0.04207 0.78038 D42 -1.20447 -0.00125 0.00000 -0.04746 -0.04760 -1.25207 D43 2.96332 0.00039 0.00000 -0.04882 -0.04823 2.91509 D44 -3.02865 0.00181 0.00000 -0.05823 -0.05884 -3.08749 D45 -1.00864 0.00155 0.00000 -0.05376 -0.05391 -1.06255 D46 1.15146 0.00379 0.00000 -0.05330 -0.05416 1.09730 D47 -1.27620 0.00008 0.00000 -0.06980 -0.07012 -1.34632 D48 0.74380 -0.00019 0.00000 -0.06533 -0.06519 0.67861 D49 2.90390 0.00205 0.00000 -0.06488 -0.06544 2.83846 D50 1.49784 0.00072 0.00000 -0.09176 -0.09166 1.40618 D51 -2.76534 0.00046 0.00000 -0.08729 -0.08673 -2.85207 D52 -0.60524 0.00270 0.00000 -0.08684 -0.08698 -0.69222 D53 1.82977 -0.00161 0.00000 0.03020 0.03239 1.86216 D54 -1.13210 -0.00289 0.00000 0.01100 0.01328 -1.11882 D55 0.03624 0.00041 0.00000 0.00802 0.00809 0.04433 D56 -2.92564 -0.00087 0.00000 -0.01118 -0.01102 -2.93666 D57 -2.72213 -0.00027 0.00000 0.03164 0.03108 -2.69106 D58 0.59918 -0.00155 0.00000 0.01244 0.01196 0.61114 D59 -1.22893 -0.00295 0.00000 -0.08840 -0.08679 -1.31572 D60 2.95709 -0.00179 0.00000 -0.10253 -0.10140 2.85570 D61 0.94706 -0.00209 0.00000 -0.10818 -0.10726 0.83980 D62 -3.00230 -0.00136 0.00000 -0.06556 -0.06476 -3.06705 D63 1.18372 -0.00020 0.00000 -0.07969 -0.07937 1.10436 D64 -0.82631 -0.00050 0.00000 -0.08534 -0.08522 -0.91153 D65 0.50026 -0.00106 0.00000 -0.09159 -0.09136 0.40890 D66 -1.59690 0.00010 0.00000 -0.10572 -0.10597 -1.70287 D67 2.67625 -0.00020 0.00000 -0.11138 -0.11183 2.56442 D68 1.16552 0.00246 0.00000 -0.01315 -0.01346 1.15206 D69 -1.76841 0.00089 0.00000 -0.00679 -0.00670 -1.77511 D70 2.97097 0.00034 0.00000 -0.02240 -0.02235 2.94862 D71 0.03704 -0.00124 0.00000 -0.01603 -0.01559 0.02146 D72 -0.55389 0.00070 0.00000 0.00908 0.00931 -0.54459 D73 2.79537 -0.00088 0.00000 0.01545 0.01607 2.81143 D74 0.06165 -0.00007 0.00000 0.12220 0.12255 0.18420 D75 2.14954 -0.00101 0.00000 0.13864 0.13901 2.28855 D76 -2.10516 -0.00123 0.00000 0.14321 0.14382 -1.96134 D77 -2.02392 0.00099 0.00000 0.12623 0.12641 -1.89751 D78 0.06397 0.00005 0.00000 0.14267 0.14286 0.20684 D79 2.09246 -0.00018 0.00000 0.14725 0.14768 2.24014 D80 2.22329 0.00127 0.00000 0.12289 0.12258 2.34586 D81 -1.97201 0.00033 0.00000 0.13933 0.13904 -1.83297 D82 0.05648 0.00010 0.00000 0.14391 0.14385 0.20033 D83 -0.00522 0.00019 0.00000 0.02409 0.02492 0.01970 D84 2.92930 0.00159 0.00000 0.01867 0.01909 2.94839 D85 -2.96703 -0.00116 0.00000 0.00331 0.00438 -2.96265 D86 -0.03251 0.00024 0.00000 -0.00210 -0.00146 -0.03397 Item Value Threshold Converged? Maximum Force 0.033382 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.359462 0.001800 NO RMS Displacement 0.081573 0.001200 NO Predicted change in Energy=-8.032839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.107014 0.144204 0.230252 2 6 0 1.416593 -1.055525 -0.034208 3 6 0 1.380113 1.215322 -0.330462 4 8 0 1.871532 2.324467 -0.202036 5 8 0 1.844522 -2.054252 0.521335 6 6 0 0.171175 0.677442 -1.006094 7 1 0 -0.343961 1.241578 -1.783684 8 6 0 0.247585 -0.755322 -0.912194 9 1 0 -0.064408 -1.473641 -1.676225 10 6 0 -1.340791 1.310673 0.391540 11 1 0 -1.150438 2.393482 0.317181 12 6 0 -1.391365 -1.407081 0.274352 13 1 0 -1.265056 -2.492175 0.125400 14 6 0 -2.460834 0.767966 -0.434071 15 1 0 -3.421944 1.037331 0.087386 16 1 0 -2.482639 1.270133 -1.436396 17 6 0 -2.399444 -0.745667 -0.608829 18 1 0 -3.410574 -1.181487 -0.375140 19 1 0 -2.180521 -1.005333 -1.679297 20 6 0 -0.936104 0.594152 1.497531 21 1 0 -0.450674 1.096115 2.349059 22 6 0 -0.974882 -0.802292 1.437919 23 1 0 -0.489586 -1.395022 2.230126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409244 0.000000 3 C 1.410702 2.290380 0.000000 4 O 2.235145 3.414598 1.219913 0.000000 5 O 2.233123 1.220331 3.410476 4.438150 0.000000 6 C 2.358043 2.344952 1.485707 2.500083 3.548983 7 H 3.356702 3.381848 2.254989 2.929619 4.578763 8 C 2.360468 1.492502 2.346161 3.553397 2.508473 9 H 3.311668 2.250422 3.335902 4.510734 2.968230 10 C 3.643353 3.658321 2.816682 3.420399 4.635276 11 H 3.959520 4.313788 2.865518 3.067027 5.365986 12 C 3.827151 2.846652 3.863144 4.979748 3.309198 13 H 4.281629 3.046421 4.577146 5.757208 3.165125 14 C 4.657857 4.303422 3.868299 4.609331 5.235819 15 H 5.602452 5.273165 4.823488 5.455399 6.122243 16 H 5.011023 4.751718 4.018327 4.646943 5.797290 17 C 4.669485 3.871477 4.267086 5.275646 4.582675 18 H 5.706815 4.840831 5.356993 6.342107 5.401983 19 H 4.832263 3.955763 4.407809 5.448761 4.705739 20 C 3.327013 3.256200 3.015339 3.710167 3.962182 21 H 3.455032 3.714324 3.247434 3.661909 4.305034 22 C 3.442731 2.819651 3.569866 4.535212 3.218162 23 H 3.620917 2.979259 4.106858 5.032384 2.966919 6 7 8 9 10 6 C 0.000000 7 H 1.090074 0.000000 8 C 1.437869 2.257660 0.000000 9 H 2.265333 2.731687 1.094104 0.000000 10 C 2.154159 2.393751 2.913930 3.695565 0.000000 11 H 2.538210 2.528028 3.657977 4.484169 1.101925 12 C 2.902810 3.513966 2.125755 2.360083 2.720749 13 H 3.659168 4.293476 2.526132 2.392659 3.812902 14 C 2.694972 2.554783 3.143968 3.508647 1.493539 15 H 3.773026 3.607853 4.204546 4.548445 2.120949 16 H 2.753030 2.166880 3.439676 3.665195 2.155646 17 C 2.964986 3.091026 2.664373 2.668646 2.519924 18 H 4.084440 4.154438 3.721850 3.602083 3.329063 19 H 2.969075 2.903869 2.558642 2.167315 3.218290 20 C 2.738821 3.396493 3.004825 3.886945 1.378546 21 H 3.437882 4.136679 3.814598 4.791217 2.161071 22 C 3.078353 3.867065 2.649464 3.313240 2.386089 23 H 3.899337 4.804533 3.290413 3.930208 3.380197 11 12 13 14 15 11 H 0.000000 12 C 3.808432 0.000000 13 H 4.890763 1.102529 0.000000 14 C 2.218968 2.525164 3.517302 0.000000 15 H 2.655502 3.183294 4.136548 1.126148 0.000000 16 H 2.472187 3.359317 4.251667 1.121296 1.805105 17 C 3.503109 1.494556 2.208216 1.524924 2.170094 18 H 4.285782 2.133059 2.563531 2.169296 2.266542 19 H 4.074180 2.144973 2.511116 2.184892 2.972336 20 C 2.162580 2.389218 3.393578 2.467001 2.892113 21 H 2.510251 3.384568 4.299268 3.448802 3.734578 22 C 3.391142 1.375905 2.159308 2.859739 3.346082 23 H 4.295212 2.153696 2.496993 3.957560 4.371087 16 17 18 19 20 16 H 0.000000 17 C 2.180651 0.000000 18 H 2.828032 1.125581 0.000000 19 H 2.308250 1.123056 1.801357 0.000000 20 C 3.384767 2.893654 3.575303 3.768177 0.000000 21 H 4.299865 3.992364 4.622742 4.861698 1.101231 22 C 3.850969 2.494345 3.059995 3.348406 1.398255 23 H 4.951636 3.482655 3.919845 4.277231 2.166308 21 22 23 21 H 0.000000 22 C 2.170005 0.000000 23 H 2.494278 1.102013 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 -2.178697 0.101363 0.157376 2 6 0 -1.377441 1.179765 -0.268072 3 6 0 -1.551278 -1.103561 -0.222864 4 8 0 -2.145025 -2.131351 0.058739 5 8 0 -1.713932 2.285331 0.123981 6 6 0 -0.292843 -0.785718 -0.945804 7 1 0 0.172573 -1.504676 -1.620156 8 6 0 -0.235693 0.645860 -1.067396 9 1 0 0.147195 1.210047 -1.923056 10 6 0 1.143882 -1.337849 0.561305 11 1 0 0.853706 -2.397603 0.644720 12 6 0 1.448932 1.315546 0.042737 13 1 0 1.425560 2.373023 -0.268339 14 6 0 2.315276 -1.029604 -0.312469 15 1 0 3.243475 -1.304469 0.262947 16 1 0 2.296836 -1.676154 -1.228404 17 6 0 2.396748 0.439962 -0.711383 18 1 0 3.442572 0.811650 -0.524210 19 1 0 2.210272 0.555206 -1.812837 20 6 0 0.800450 -0.429757 1.539984 21 1 0 0.264510 -0.751988 2.446431 22 6 0 0.969924 0.932540 1.274391 23 1 0 0.536790 1.679112 1.959563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586602 0.8634677 0.6545597 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 469.2500775755 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.024159 -0.001021 0.011278 Ang= 3.06 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) = -0.475414070439E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000128565 0.000454694 0.002420172 2 6 -0.002140941 0.005591031 -0.001175368 3 6 -0.000997451 -0.006072575 -0.002715917 4 8 -0.000307267 0.001191100 0.001577927 5 8 0.002079167 -0.000963581 -0.002902889 6 6 0.001901342 -0.024884875 0.005375184 7 1 0.002221459 -0.000348938 -0.002735969 8 6 0.000311088 0.021339974 0.001040335 9 1 0.000657101 0.001938237 -0.000471886 10 6 -0.005630382 0.007093192 -0.017600334 11 1 -0.000880160 0.000503644 0.000641168 12 6 -0.005061739 -0.005184511 -0.022608880 13 1 -0.000771067 -0.000826028 0.001397787 14 6 -0.001007432 -0.000940881 -0.000725195 15 1 -0.000018699 0.000259460 -0.000467155 16 1 -0.000698236 -0.000248282 -0.000252590 17 6 -0.003160983 -0.000229986 0.001565073 18 1 0.000312194 0.000153871 0.000207950 19 1 -0.001456257 0.000769830 -0.000309971 20 6 0.006611826 -0.008212989 0.016527583 21 1 0.000544646 -0.000347131 0.000220315 22 6 0.009120042 0.009206166 0.019421671 23 1 -0.001499684 -0.000241423 0.001570991 ------------------------------------------------------------------- Cartesian Forces: Max 0.024884875 RMS 0.006751423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021516390 RMS 0.003157023 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07920 -0.00279 0.00446 0.00759 0.00964 Eigenvalues --- 0.01116 0.01435 0.01516 0.01846 0.02121 Eigenvalues --- 0.02297 0.02761 0.03048 0.03204 0.03279 Eigenvalues --- 0.03343 0.03649 0.03669 0.03747 0.03908 Eigenvalues --- 0.04245 0.04377 0.04639 0.04693 0.05360 Eigenvalues --- 0.05842 0.06724 0.06807 0.07116 0.07248 Eigenvalues --- 0.08314 0.09556 0.10038 0.10147 0.10644 Eigenvalues --- 0.13688 0.15307 0.16868 0.17174 0.22789 Eigenvalues --- 0.27904 0.29098 0.30017 0.30130 0.31740 Eigenvalues --- 0.32351 0.32391 0.32449 0.33551 0.34014 Eigenvalues --- 0.34113 0.35976 0.36366 0.36833 0.37956 Eigenvalues --- 0.38338 0.41312 0.41546 0.48449 0.59027 Eigenvalues --- 0.70381 1.18840 1.19664 Eigenvectors required to have negative eigenvalues: R11 R9 D73 D18 D20 1 -0.58833 -0.56204 -0.13513 0.13482 -0.13255 D57 D72 D65 D11 D58 1 0.12423 -0.12319 0.11797 0.11751 0.11350 RFO step: Lambda0=1.574838116D-04 Lambda=-6.20613518D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08295476 RMS(Int)= 0.00378831 Iteration 2 RMS(Cart)= 0.00540779 RMS(Int)= 0.00085716 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00085710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00309 0.00000 -0.00239 -0.00173 2.66135 R2 2.66584 -0.00320 0.00000 -0.00088 -0.00003 2.66581 R3 2.30609 0.00020 0.00000 0.00082 0.00082 2.30691 R4 2.82042 -0.00148 0.00000 0.00030 -0.00012 2.82030 R5 2.30530 0.00113 0.00000 0.00195 0.00195 2.30725 R6 2.80758 -0.00154 0.00000 -0.00081 -0.00092 2.80666 R7 2.05994 0.00072 0.00000 0.00412 0.00412 2.06406 R8 2.71718 -0.02085 0.00000 -0.04901 -0.04992 2.66725 R9 4.07077 0.00171 0.00000 0.05772 0.05807 4.12884 R10 2.06756 -0.00113 0.00000 -0.00154 -0.00154 2.06602 R11 4.01710 0.00307 0.00000 0.09020 0.08983 4.10693 R12 2.08234 0.00030 0.00000 -0.00363 -0.00363 2.07871 R13 2.82238 0.00196 0.00000 -0.00839 -0.00878 2.81360 R14 2.60507 0.01790 0.00000 0.06899 0.06897 2.67405 R15 2.08348 0.00054 0.00000 0.00038 0.00038 2.08386 R16 2.82430 0.00121 0.00000 -0.00814 -0.00808 2.81623 R17 2.60008 0.02152 0.00000 0.05950 0.05987 2.65995 R18 2.12811 -0.00014 0.00000 0.00243 0.00243 2.13054 R19 2.11894 0.00013 0.00000 -0.00113 -0.00113 2.11781 R20 2.88169 -0.00211 0.00000 -0.00796 -0.00835 2.87334 R21 2.12704 -0.00030 0.00000 -0.00166 -0.00166 2.12538 R22 2.12227 -0.00017 0.00000 0.00231 0.00231 2.12458 R23 2.08103 0.00025 0.00000 -0.00236 -0.00236 2.07867 R24 2.64232 -0.00476 0.00000 -0.01221 -0.01180 2.63051 R25 2.08250 0.00060 0.00000 -0.00069 -0.00069 2.08181 A1 1.89585 -0.00564 0.00000 -0.01375 -0.01356 1.88229 A2 2.02584 -0.00057 0.00000 0.00061 0.00096 2.02680 A3 1.89958 0.00150 0.00000 0.00700 0.00578 1.90536 A4 2.35615 -0.00088 0.00000 -0.00581 -0.00545 2.35070 A5 2.02743 -0.00091 0.00000 -0.00206 -0.00187 2.02555 A6 1.90197 0.00141 0.00000 0.00142 0.00071 1.90268 A7 2.35297 -0.00050 0.00000 0.00171 0.00189 2.35486 A8 2.11948 -0.00005 0.00000 -0.00157 -0.00107 2.11841 A9 1.86274 0.00156 0.00000 0.00944 0.00938 1.87212 A10 1.74128 -0.00258 0.00000 -0.08475 -0.08318 1.65810 A11 2.19861 -0.00193 0.00000 -0.00110 -0.00166 2.19696 A12 1.54980 -0.00036 0.00000 0.02883 0.02880 1.57860 A13 1.86277 0.00363 0.00000 0.03260 0.03079 1.89356 A14 1.85508 0.00142 0.00000 0.00317 0.00355 1.85863 A15 2.09681 0.00004 0.00000 0.00038 -0.00022 2.09659 A16 1.78632 -0.00061 0.00000 0.05762 0.05878 1.84510 A17 2.20613 -0.00232 0.00000 -0.01354 -0.01346 2.19267 A18 1.87653 0.00142 0.00000 -0.04573 -0.04772 1.82881 A19 1.53942 0.00061 0.00000 0.01070 0.01074 1.55016 A20 1.69494 0.00176 0.00000 0.00270 0.00133 1.69627 A21 1.63173 0.00073 0.00000 0.07901 0.07781 1.70953 A22 1.73321 -0.00184 0.00000 -0.04476 -0.04456 1.68865 A23 2.03679 -0.00095 0.00000 0.02743 0.02700 2.06379 A24 2.11084 -0.00190 0.00000 -0.02428 -0.02422 2.08662 A25 2.06551 0.00265 0.00000 -0.01570 -0.01585 2.04966 A26 1.70925 0.00183 0.00000 0.00803 0.00758 1.71683 A27 1.62533 0.00102 0.00000 0.05665 0.05549 1.68082 A28 1.67487 -0.00154 0.00000 -0.05272 -0.05359 1.62128 A29 2.01860 -0.00050 0.00000 0.01814 0.01796 2.03657 A30 2.10852 -0.00170 0.00000 -0.03517 -0.03529 2.07322 A31 2.10526 0.00182 0.00000 0.01460 0.01501 2.12027 A32 1.87250 -0.00061 0.00000 -0.01533 -0.01437 1.85812 A33 1.92409 0.00108 0.00000 0.02786 0.02951 1.95360 A34 1.97560 0.00008 0.00000 -0.01061 -0.01488 1.96072 A35 1.86523 -0.00026 0.00000 -0.00630 -0.00683 1.85840 A36 1.90164 0.00154 0.00000 0.00553 0.00665 1.90829 A37 1.92077 -0.00179 0.00000 -0.00157 -0.00038 1.92039 A38 1.98090 0.00038 0.00000 -0.00205 -0.00548 1.97542 A39 1.88796 -0.00010 0.00000 0.00807 0.00927 1.89723 A40 1.90652 0.00079 0.00000 0.01022 0.01097 1.91749 A41 1.90114 0.00114 0.00000 0.01165 0.01279 1.91393 A42 1.92472 -0.00208 0.00000 -0.01694 -0.01603 1.90869 A43 1.85822 -0.00013 0.00000 -0.01109 -0.01160 1.84662 A44 2.10930 0.00195 0.00000 0.00193 0.00251 2.11181 A45 2.06775 -0.00285 0.00000 -0.01642 -0.01776 2.04999 A46 2.09488 0.00081 0.00000 0.01264 0.01325 2.10813 A47 2.07537 -0.00328 0.00000 -0.01097 -0.01213 2.06324 A48 2.09996 0.00207 0.00000 -0.00121 -0.00086 2.09910 A49 2.08783 0.00121 0.00000 0.01882 0.01904 2.10687 D1 -2.99992 -0.00291 0.00000 -0.06487 -0.06427 -3.06420 D2 0.08990 -0.00215 0.00000 -0.03619 -0.03569 0.05421 D3 -3.11898 0.00128 0.00000 -0.01722 -0.01741 -3.13638 D4 -0.01435 0.00111 0.00000 0.00719 0.00699 -0.00735 D5 -0.13176 0.00159 0.00000 0.04986 0.04986 -0.08191 D6 2.52455 -0.00061 0.00000 0.02807 0.02818 2.55274 D7 -2.09774 -0.00023 0.00000 0.07561 0.07704 -2.02070 D8 2.94405 0.00260 0.00000 0.08671 0.08635 3.03040 D9 -0.68282 0.00040 0.00000 0.06492 0.06468 -0.61814 D10 0.97807 0.00077 0.00000 0.11247 0.11353 1.09161 D11 -2.76528 0.00123 0.00000 0.01037 0.01074 -2.75454 D12 -0.06879 -0.00012 0.00000 0.02407 0.02432 -0.04447 D13 1.86676 0.00329 0.00000 0.02947 0.02850 1.89526 D14 0.32954 0.00101 0.00000 0.04114 0.04158 0.37112 D15 3.02603 -0.00034 0.00000 0.05485 0.05515 3.08118 D16 -1.32161 0.00307 0.00000 0.06024 0.05934 -1.26227 D17 0.11888 -0.00112 0.00000 -0.04436 -0.04425 0.07463 D18 -2.49773 0.00029 0.00000 -0.02633 -0.02628 -2.52402 D19 2.02160 -0.00060 0.00000 0.00295 0.00315 2.02475 D20 2.78933 -0.00186 0.00000 -0.02980 -0.02949 2.75984 D21 0.17271 -0.00045 0.00000 -0.01178 -0.01153 0.16119 D22 -1.59113 -0.00133 0.00000 0.01751 0.01791 -1.57322 D23 -1.73083 -0.00030 0.00000 0.03360 0.03308 -1.69775 D24 1.93574 0.00111 0.00000 0.05163 0.05105 1.98679 D25 0.17189 0.00022 0.00000 0.08091 0.08048 0.25238 D26 1.04993 -0.00032 0.00000 -0.06155 -0.06103 0.98890 D27 3.10013 -0.00093 0.00000 -0.01969 -0.01770 3.08243 D28 -1.09788 0.00165 0.00000 -0.02549 -0.02569 -1.12357 D29 -1.07445 0.00001 0.00000 -0.05849 -0.05821 -1.13266 D30 0.97575 -0.00060 0.00000 -0.01663 -0.01488 0.96087 D31 3.06093 0.00197 0.00000 -0.02242 -0.02287 3.03806 D32 2.98545 0.00145 0.00000 -0.07439 -0.07521 2.91025 D33 -1.24753 0.00084 0.00000 -0.03252 -0.03187 -1.27941 D34 0.83765 0.00342 0.00000 -0.03832 -0.03987 0.79778 D35 -1.32254 0.00060 0.00000 -0.04819 -0.04926 -1.37180 D36 2.92820 0.00068 0.00000 -0.07806 -0.08024 2.84795 D37 0.81217 -0.00113 0.00000 -0.09495 -0.09558 0.71659 D38 3.01066 -0.00123 0.00000 -0.05978 -0.05906 2.95160 D39 0.97821 -0.00115 0.00000 -0.08965 -0.09004 0.88817 D40 -1.13782 -0.00296 0.00000 -0.10654 -0.10538 -1.24320 D41 0.78038 0.00073 0.00000 -0.03995 -0.03956 0.74082 D42 -1.25207 0.00081 0.00000 -0.06982 -0.07055 -1.32262 D43 2.91509 -0.00099 0.00000 -0.08671 -0.08588 2.82920 D44 -3.08749 -0.00169 0.00000 -0.14636 -0.14766 3.04803 D45 -1.06255 -0.00178 0.00000 -0.14781 -0.14860 -1.21116 D46 1.09730 -0.00324 0.00000 -0.13640 -0.13760 0.95969 D47 -1.34632 0.00053 0.00000 -0.09809 -0.09780 -1.44412 D48 0.67861 0.00044 0.00000 -0.09954 -0.09874 0.57987 D49 2.83846 -0.00102 0.00000 -0.08813 -0.08774 2.75072 D50 1.40618 -0.00047 0.00000 -0.13673 -0.13670 1.26948 D51 -2.85207 -0.00056 0.00000 -0.13818 -0.13764 -2.98971 D52 -0.69222 -0.00202 0.00000 -0.12677 -0.12664 -0.81886 D53 1.86216 0.00001 0.00000 -0.04203 -0.04141 1.82075 D54 -1.11882 0.00054 0.00000 -0.03007 -0.02913 -1.14795 D55 0.04433 -0.00030 0.00000 -0.00800 -0.00800 0.03633 D56 -2.93666 0.00024 0.00000 0.00396 0.00428 -2.93238 D57 -2.69106 0.00047 0.00000 0.02035 0.01957 -2.67148 D58 0.61114 0.00100 0.00000 0.03230 0.03185 0.64300 D59 -1.31572 0.00329 0.00000 -0.06486 -0.06380 -1.37952 D60 2.85570 0.00167 0.00000 -0.08397 -0.08306 2.77264 D61 0.83980 0.00145 0.00000 -0.08064 -0.08027 0.75953 D62 -3.06705 0.00080 0.00000 -0.10467 -0.10444 3.11169 D63 1.10436 -0.00082 0.00000 -0.12378 -0.12370 0.98066 D64 -0.91153 -0.00103 0.00000 -0.12045 -0.12091 -1.03245 D65 0.40890 0.00237 0.00000 -0.09005 -0.09009 0.31881 D66 -1.70287 0.00075 0.00000 -0.10916 -0.10935 -1.81222 D67 2.56442 0.00053 0.00000 -0.10583 -0.10656 2.45786 D68 1.15206 -0.00077 0.00000 0.04108 0.03888 1.19094 D69 -1.77511 -0.00090 0.00000 0.00369 0.00201 -1.77310 D70 2.94862 0.00001 0.00000 0.00853 0.00836 2.95699 D71 0.02146 -0.00012 0.00000 -0.02887 -0.02851 -0.00705 D72 -0.54459 -0.00135 0.00000 0.00398 0.00418 -0.54041 D73 2.81143 -0.00149 0.00000 -0.03341 -0.03269 2.77874 D74 0.18420 -0.00075 0.00000 0.14456 0.14394 0.32813 D75 2.28855 0.00018 0.00000 0.16172 0.16125 2.44980 D76 -1.96134 -0.00049 0.00000 0.14552 0.14553 -1.81581 D77 -1.89751 -0.00108 0.00000 0.16682 0.16678 -1.73073 D78 0.20684 -0.00015 0.00000 0.18397 0.18410 0.39093 D79 2.24014 -0.00082 0.00000 0.16777 0.16838 2.40851 D80 2.34586 -0.00064 0.00000 0.17210 0.17137 2.51724 D81 -1.83297 0.00029 0.00000 0.18926 0.18869 -1.64428 D82 0.20033 -0.00038 0.00000 0.17306 0.17297 0.37330 D83 0.01970 0.00001 0.00000 0.02575 0.02535 0.04505 D84 2.94839 0.00026 0.00000 0.06041 0.05988 3.00827 D85 -2.96265 0.00043 0.00000 0.03859 0.03862 -2.92403 D86 -0.03397 0.00068 0.00000 0.07325 0.07314 0.03918 Item Value Threshold Converged? Maximum Force 0.021516 0.000450 NO RMS Force 0.003157 0.000300 NO Maximum Displacement 0.404305 0.001800 NO RMS Displacement 0.083024 0.001200 NO Predicted change in Energy=-4.650628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.091017 0.194721 0.311453 2 6 0 1.475774 -1.039006 0.023741 3 6 0 1.339786 1.209594 -0.317615 4 8 0 1.748885 2.350264 -0.168558 5 8 0 1.958109 -2.019939 0.567235 6 6 0 0.202734 0.589806 -1.044840 7 1 0 -0.290774 1.103768 -1.872678 8 6 0 0.319340 -0.808387 -0.891050 9 1 0 0.058405 -1.556008 -1.644879 10 6 0 -1.325581 1.314090 0.338419 11 1 0 -1.090876 2.385457 0.254200 12 6 0 -1.446425 -1.391732 0.233662 13 1 0 -1.358560 -2.484520 0.114889 14 6 0 -2.519652 0.795410 -0.384056 15 1 0 -3.409547 1.010380 0.273955 16 1 0 -2.696588 1.341674 -1.346474 17 6 0 -2.434191 -0.700544 -0.642418 18 1 0 -3.444478 -1.169708 -0.486988 19 1 0 -2.176997 -0.878153 -1.722379 20 6 0 -0.882555 0.589376 1.470172 21 1 0 -0.335918 1.088277 2.283960 22 6 0 -0.974319 -0.798688 1.419710 23 1 0 -0.532274 -1.421066 2.213981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408326 0.000000 3 C 1.410688 2.278425 0.000000 4 O 2.234688 3.405689 1.220945 0.000000 5 O 2.233341 1.220763 3.405168 4.436647 0.000000 6 C 2.358227 2.327128 1.485221 2.501533 3.534246 7 H 3.357040 3.362822 2.255692 2.935641 4.557213 8 C 2.364546 1.492437 2.332892 3.541563 2.505996 9 H 3.320211 2.249560 3.324474 4.505132 2.952550 10 C 3.595393 3.672012 2.746904 3.283751 4.685160 11 H 3.863554 4.285762 2.760026 2.871273 5.366733 12 C 3.877678 2.950887 3.851465 4.937036 3.478041 13 H 4.372247 3.182965 4.595063 5.754276 3.379459 14 C 4.701364 4.415293 3.882167 4.548013 5.374150 15 H 5.560837 5.303673 4.790178 5.347946 6.170946 16 H 5.194746 4.995371 4.167531 4.708182 6.052184 17 C 4.710507 3.980723 4.242291 5.199048 4.743034 18 H 5.756812 4.948415 5.345928 6.281928 5.569760 19 H 4.848038 4.051857 4.324328 5.315034 4.862623 20 C 3.215667 3.210219 2.918845 3.565199 3.961464 21 H 3.252575 3.593905 3.096917 3.457435 4.227377 22 C 3.407547 2.830095 3.522297 4.455820 3.288967 23 H 3.621055 2.995894 4.102921 5.010300 3.045067 6 7 8 9 10 6 C 0.000000 7 H 1.092256 0.000000 8 C 1.411450 2.234316 0.000000 9 H 2.232800 2.692253 1.093290 0.000000 10 C 2.184889 2.450308 2.953348 3.753178 0.000000 11 H 2.566184 2.608928 3.674364 4.523550 1.100003 12 C 2.877636 3.464061 2.173292 2.412554 2.710544 13 H 3.637869 4.238679 2.576176 2.442684 3.805323 14 C 2.808967 2.697958 3.299861 3.710151 1.488893 15 H 3.868421 3.787282 4.309263 4.721754 2.106967 16 H 3.010376 2.474153 3.731755 4.009438 2.172391 17 C 2.963161 3.059954 2.766836 2.819536 2.499961 18 H 4.087694 4.127309 3.802650 3.709465 3.367532 19 H 2.876992 2.740153 2.632047 2.337202 3.126935 20 C 2.739187 3.433577 2.995607 3.897643 1.415044 21 H 3.408744 4.156912 3.755980 4.752211 2.194438 22 C 3.063882 3.863468 2.648256 3.321409 2.399251 23 H 3.899200 4.809770 3.277475 3.906138 3.410007 11 12 13 14 15 11 H 0.000000 12 C 3.793942 0.000000 13 H 4.879317 1.102729 0.000000 14 C 2.230924 2.513361 3.514971 0.000000 15 H 2.695823 3.102517 4.055388 1.127432 0.000000 16 H 2.495987 3.395769 4.308789 1.120696 1.801071 17 C 3.483077 1.490282 2.216544 1.520504 2.172169 18 H 4.327586 2.135614 2.538118 2.174301 2.309336 19 H 3.967074 2.150255 2.574064 2.170100 3.011824 20 C 2.178967 2.402435 3.392964 2.482075 2.827343 21 H 2.524394 3.404026 4.302969 3.460170 3.673334 22 C 3.392754 1.407585 2.166155 2.860555 3.242810 23 H 4.317684 2.181329 2.493967 3.951232 4.237255 16 17 18 19 20 16 H 0.000000 17 C 2.176051 0.000000 18 H 2.757733 1.124701 0.000000 19 H 2.310608 1.124281 1.793796 0.000000 20 C 3.433681 2.921388 3.672642 3.744543 0.000000 21 H 4.337859 4.020737 4.737066 4.827750 1.099984 22 C 3.898606 2.528484 3.142426 3.365333 1.392008 23 H 4.999383 3.506488 3.979868 4.300558 2.172055 21 22 23 21 H 0.000000 22 C 2.171433 0.000000 23 H 2.517986 1.101647 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 -2.171998 -0.042959 0.191997 2 6 0 -1.490105 1.109948 -0.242987 3 6 0 -1.447929 -1.168054 -0.255133 4 8 0 -1.914897 -2.257451 0.037888 5 8 0 -1.944378 2.178029 0.135301 6 6 0 -0.258742 -0.707041 -1.016174 7 1 0 0.238345 -1.354809 -1.741656 8 6 0 -0.314948 0.702346 -1.067751 9 1 0 0.006506 1.322218 -1.909005 10 6 0 1.185462 -1.287369 0.517200 11 1 0 0.903867 -2.349049 0.576764 12 6 0 1.436453 1.367844 0.033568 13 1 0 1.404011 2.434848 -0.242950 14 6 0 2.426672 -0.928003 -0.222433 15 1 0 3.282350 -1.082703 0.495193 16 1 0 2.610840 -1.613964 -1.089323 17 6 0 2.420320 0.517427 -0.694263 18 1 0 3.445527 0.961814 -0.566107 19 1 0 2.209044 0.548240 -1.798085 20 6 0 0.738186 -0.389572 1.515326 21 1 0 0.141100 -0.743063 2.368846 22 6 0 0.896551 0.971767 1.271680 23 1 0 0.457074 1.719765 1.950639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641156 0.8561089 0.6503980 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 468.5938437683 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.004678 0.005241 -0.029789 Ang= -3.51 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) = -0.476994048643E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 -0.001703831 -0.000186399 0.000145159 2 6 -0.001286016 -0.001270726 0.001432589 3 6 0.001179801 -0.000117281 -0.000411694 4 8 -0.000369195 0.000204731 0.000295375 5 8 0.001128819 -0.000098450 -0.001834860 6 6 -0.001834950 0.000291723 0.001720807 7 1 -0.000055338 0.000171456 0.000652277 8 6 -0.003151467 0.002859053 -0.001357509 9 1 -0.001774826 -0.000618795 0.001501222 10 6 0.008011343 -0.009904456 0.015915449 11 1 -0.000873681 0.000451037 -0.000828410 12 6 0.009300876 0.003843760 0.010916072 13 1 -0.000775131 0.000665016 -0.000883648 14 6 0.001234866 0.000182704 0.000280026 15 1 -0.000691602 -0.000244699 -0.000817638 16 1 0.002225098 0.000225528 -0.000059861 17 6 0.001404852 -0.001552311 -0.000854367 18 1 -0.000010265 0.000514150 0.001654711 19 1 0.000834884 -0.000869192 0.000245054 20 6 -0.005541237 0.011008133 -0.015702160 21 1 -0.000467585 0.000325526 -0.000716899 22 6 -0.006096841 -0.006191647 -0.010582707 23 1 -0.000688572 0.000311139 -0.000708989 ------------------------------------------------------------------- Cartesian Forces: Max 0.015915449 RMS 0.004327550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018310720 RMS 0.002036677 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07915 -0.00055 0.00400 0.00747 0.00966 Eigenvalues --- 0.01061 0.01421 0.01517 0.01852 0.02121 Eigenvalues --- 0.02309 0.02781 0.03049 0.03207 0.03345 Eigenvalues --- 0.03419 0.03662 0.03667 0.03751 0.03951 Eigenvalues --- 0.04237 0.04398 0.04651 0.04712 0.05371 Eigenvalues --- 0.05887 0.06781 0.06929 0.07177 0.07258 Eigenvalues --- 0.08361 0.09650 0.10123 0.10139 0.10604 Eigenvalues --- 0.13692 0.15265 0.16859 0.17049 0.22811 Eigenvalues --- 0.27747 0.29139 0.30021 0.30175 0.31739 Eigenvalues --- 0.32350 0.32377 0.32442 0.33553 0.34022 Eigenvalues --- 0.34090 0.35960 0.36363 0.36775 0.37981 Eigenvalues --- 0.38342 0.41301 0.41549 0.49478 0.59054 Eigenvalues --- 0.70248 1.18842 1.19664 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D20 1 0.58609 0.56237 -0.13565 0.13512 0.13120 D72 D57 D11 D65 D58 1 0.12355 -0.12352 -0.11865 -0.11780 -0.11301 RFO step: Lambda0=1.327246183D-06 Lambda=-4.00031961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09876179 RMS(Int)= 0.00921083 Iteration 2 RMS(Cart)= 0.00905847 RMS(Int)= 0.00131313 Iteration 3 RMS(Cart)= 0.00010637 RMS(Int)= 0.00130883 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66135 -0.00086 0.00000 -0.00077 -0.00018 2.66117 R2 2.66581 -0.00086 0.00000 -0.00256 -0.00172 2.66409 R3 2.30691 -0.00029 0.00000 -0.00021 -0.00021 2.30670 R4 2.82030 -0.00052 0.00000 -0.00211 -0.00256 2.81773 R5 2.30725 0.00010 0.00000 -0.00076 -0.00076 2.30649 R6 2.80666 0.00005 0.00000 0.00334 0.00328 2.80994 R7 2.06406 -0.00039 0.00000 -0.00055 -0.00055 2.06352 R8 2.66725 -0.00092 0.00000 0.00238 0.00077 2.66803 R9 4.12884 -0.00371 0.00000 -0.01278 -0.01293 4.11591 R10 2.06602 -0.00019 0.00000 0.00030 0.00030 2.06632 R11 4.10693 -0.00426 0.00000 -0.01845 -0.01877 4.08815 R12 2.07871 0.00032 0.00000 0.00254 0.00254 2.08125 R13 2.81360 -0.00224 0.00000 0.00196 0.00186 2.81546 R14 2.67405 -0.01831 0.00000 -0.03032 -0.03016 2.64388 R15 2.08386 -0.00063 0.00000 -0.00040 -0.00040 2.08345 R16 2.81623 -0.00322 0.00000 -0.00083 -0.00077 2.81545 R17 2.65995 -0.01265 0.00000 -0.01957 -0.01897 2.64098 R18 2.13054 0.00002 0.00000 -0.00185 -0.00185 2.12868 R19 2.11781 -0.00019 0.00000 0.00235 0.00235 2.12016 R20 2.87334 -0.00068 0.00000 0.00393 0.00391 2.87724 R21 2.12538 0.00002 0.00000 0.00212 0.00212 2.12750 R22 2.12458 0.00009 0.00000 -0.00228 -0.00228 2.12230 R23 2.07867 -0.00062 0.00000 0.00093 0.00093 2.07960 R24 2.63051 0.00443 0.00000 0.00740 0.00821 2.63872 R25 2.08181 -0.00096 0.00000 -0.00106 -0.00106 2.08075 A1 1.88229 0.00022 0.00000 0.00214 0.00230 1.88460 A2 2.02680 0.00005 0.00000 0.00002 0.00052 2.02732 A3 1.90536 0.00003 0.00000 -0.00035 -0.00142 1.90395 A4 2.35070 -0.00007 0.00000 0.00050 0.00103 2.35174 A5 2.02555 0.00033 0.00000 0.00117 0.00143 2.02698 A6 1.90268 -0.00023 0.00000 0.00031 -0.00020 1.90248 A7 2.35486 -0.00009 0.00000 -0.00159 -0.00136 2.35350 A8 2.11841 -0.00031 0.00000 -0.00805 -0.00775 2.11066 A9 1.87212 0.00001 0.00000 -0.00245 -0.00249 1.86963 A10 1.65810 0.00018 0.00000 0.05022 0.05255 1.71064 A11 2.19696 0.00051 0.00000 0.00477 0.00461 2.20156 A12 1.57860 -0.00020 0.00000 -0.02373 -0.02266 1.55594 A13 1.89356 -0.00046 0.00000 -0.00875 -0.01244 1.88112 A14 1.85863 0.00001 0.00000 0.00272 0.00378 1.86241 A15 2.09659 -0.00081 0.00000 0.00666 0.00592 2.10251 A16 1.84510 -0.00017 0.00000 -0.06007 -0.05843 1.78667 A17 2.19267 0.00109 0.00000 0.00267 0.00231 2.19498 A18 1.82881 0.00026 0.00000 0.03953 0.03596 1.86477 A19 1.55016 -0.00058 0.00000 -0.00490 -0.00358 1.54658 A20 1.69627 0.00009 0.00000 0.00692 0.00732 1.70359 A21 1.70953 -0.00215 0.00000 -0.04211 -0.04354 1.66599 A22 1.68865 0.00158 0.00000 0.00593 0.00658 1.69523 A23 2.06379 -0.00048 0.00000 -0.01985 -0.01866 2.04513 A24 2.08662 0.00080 0.00000 0.00208 0.00252 2.08914 A25 2.04966 -0.00013 0.00000 0.03019 0.02820 2.07786 A26 1.71683 0.00040 0.00000 -0.00651 -0.00557 1.71126 A27 1.68082 -0.00205 0.00000 -0.00780 -0.00927 1.67155 A28 1.62128 0.00143 0.00000 0.03604 0.03598 1.65726 A29 2.03657 -0.00085 0.00000 -0.00392 -0.00264 2.03392 A30 2.07322 0.00190 0.00000 0.01129 0.01141 2.08463 A31 2.12027 -0.00098 0.00000 -0.01522 -0.01673 2.10354 A32 1.85812 0.00071 0.00000 0.00993 0.01155 1.86967 A33 1.95360 -0.00111 0.00000 -0.02516 -0.02263 1.93097 A34 1.96072 0.00001 0.00000 0.02391 0.01696 1.97768 A35 1.85840 0.00030 0.00000 0.00075 -0.00025 1.85814 A36 1.90829 -0.00100 0.00000 -0.00381 -0.00181 1.90648 A37 1.92039 0.00107 0.00000 -0.00597 -0.00403 1.91636 A38 1.97542 -0.00051 0.00000 0.01603 0.00948 1.98490 A39 1.89723 0.00053 0.00000 -0.01899 -0.01678 1.88045 A40 1.91749 -0.00119 0.00000 -0.00055 0.00113 1.91862 A41 1.91393 -0.00076 0.00000 -0.01040 -0.00823 1.90570 A42 1.90869 0.00150 0.00000 0.00469 0.00640 1.91509 A43 1.84662 0.00049 0.00000 0.00854 0.00757 1.85419 A44 2.11181 -0.00156 0.00000 -0.00463 -0.00373 2.10808 A45 2.04999 0.00183 0.00000 0.01268 0.01081 2.06080 A46 2.10813 -0.00023 0.00000 -0.00775 -0.00683 2.10130 A47 2.06324 0.00058 0.00000 0.00237 0.00093 2.06417 A48 2.09910 -0.00058 0.00000 0.00446 0.00520 2.10430 A49 2.10687 -0.00001 0.00000 -0.00724 -0.00659 2.10028 D1 -3.06420 -0.00060 0.00000 -0.02645 -0.02541 -3.08960 D2 0.05421 -0.00019 0.00000 -0.02035 -0.01970 0.03451 D3 -3.13638 -0.00027 0.00000 0.01330 0.01234 -3.12405 D4 -0.00735 0.00003 0.00000 0.00621 0.00548 -0.00187 D5 -0.08191 0.00027 0.00000 0.02715 0.02678 -0.05512 D6 2.55274 0.00115 0.00000 0.04828 0.04836 2.60109 D7 -2.02070 0.00004 0.00000 0.00721 0.00980 -2.01090 D8 3.03040 0.00079 0.00000 0.03484 0.03398 3.06438 D9 -0.61814 0.00167 0.00000 0.05597 0.05555 -0.56259 D10 1.09161 0.00057 0.00000 0.01490 0.01700 1.10861 D11 -2.75454 -0.00045 0.00000 0.02161 0.02169 -2.73285 D12 -0.04447 0.00014 0.00000 0.01106 0.01154 -0.03293 D13 1.89526 -0.00028 0.00000 0.01962 0.01736 1.91262 D14 0.37112 -0.00007 0.00000 0.01264 0.01304 0.38415 D15 3.08118 0.00052 0.00000 0.00210 0.00289 3.08407 D16 -1.26227 0.00010 0.00000 0.01065 0.00871 -1.25356 D17 0.07463 -0.00025 0.00000 -0.02255 -0.02258 0.05205 D18 -2.52402 -0.00044 0.00000 -0.04668 -0.04703 -2.57105 D19 2.02475 -0.00032 0.00000 -0.07184 -0.07139 1.95337 D20 2.75984 0.00011 0.00000 -0.03790 -0.03748 2.72236 D21 0.16119 -0.00009 0.00000 -0.06203 -0.06193 0.09926 D22 -1.57322 0.00004 0.00000 -0.08718 -0.08628 -1.65951 D23 -1.69775 -0.00028 0.00000 -0.07457 -0.07571 -1.77346 D24 1.98679 -0.00047 0.00000 -0.09870 -0.10016 1.88663 D25 0.25238 -0.00035 0.00000 -0.12385 -0.12451 0.12786 D26 0.98890 0.00028 0.00000 0.08914 0.08946 1.07836 D27 3.08243 -0.00068 0.00000 0.06070 0.06243 -3.13833 D28 -1.12357 -0.00092 0.00000 0.08422 0.08376 -1.03981 D29 -1.13266 0.00060 0.00000 0.09663 0.09682 -1.03585 D30 0.96087 -0.00036 0.00000 0.06819 0.06979 1.03066 D31 3.03806 -0.00059 0.00000 0.09171 0.09112 3.12917 D32 2.91025 0.00026 0.00000 0.10410 0.10435 3.01459 D33 -1.27941 -0.00070 0.00000 0.07566 0.07732 -1.20209 D34 0.79778 -0.00094 0.00000 0.09919 0.09865 0.89643 D35 -1.37180 0.00055 0.00000 0.09740 0.09634 -1.27546 D36 2.84795 0.00180 0.00000 0.10454 0.10220 2.95015 D37 0.71659 0.00283 0.00000 0.11514 0.11455 0.83113 D38 2.95160 0.00050 0.00000 0.10213 0.10211 3.05371 D39 0.88817 0.00175 0.00000 0.10927 0.10797 0.99614 D40 -1.24320 0.00278 0.00000 0.11987 0.12032 -1.12288 D41 0.74082 -0.00051 0.00000 0.09412 0.09425 0.83507 D42 -1.32262 0.00074 0.00000 0.10126 0.10010 -1.22251 D43 2.82920 0.00177 0.00000 0.11186 0.11245 2.94166 D44 3.04803 0.00089 0.00000 0.16905 0.16745 -3.06770 D45 -1.21116 0.00109 0.00000 0.16262 0.16198 -1.04917 D46 0.95969 0.00165 0.00000 0.15363 0.15200 1.11169 D47 -1.44412 -0.00038 0.00000 0.14739 0.14708 -1.29704 D48 0.57987 -0.00018 0.00000 0.14096 0.14161 0.72149 D49 2.75072 0.00038 0.00000 0.13197 0.13162 2.88235 D50 1.26948 0.00030 0.00000 0.17818 0.17827 1.44775 D51 -2.98971 0.00050 0.00000 0.17175 0.17281 -2.81690 D52 -0.81886 0.00106 0.00000 0.16276 0.16282 -0.65604 D53 1.82075 0.00114 0.00000 0.00588 0.00687 1.82762 D54 -1.14795 0.00088 0.00000 0.00469 0.00586 -1.14209 D55 0.03633 -0.00012 0.00000 -0.00635 -0.00640 0.02993 D56 -2.93238 -0.00039 0.00000 -0.00753 -0.00740 -2.93978 D57 -2.67148 -0.00048 0.00000 -0.03213 -0.03325 -2.70474 D58 0.64300 -0.00075 0.00000 -0.03331 -0.03426 0.60874 D59 -1.37952 -0.00109 0.00000 0.11599 0.11721 -1.26231 D60 2.77264 -0.00016 0.00000 0.13219 0.13343 2.90607 D61 0.75953 -0.00038 0.00000 0.13291 0.13315 0.89268 D62 3.11169 -0.00025 0.00000 0.12853 0.12910 -3.04240 D63 0.98066 0.00068 0.00000 0.14473 0.14532 1.12598 D64 -1.03245 0.00045 0.00000 0.14545 0.14504 -0.88740 D65 0.31881 -0.00087 0.00000 0.15099 0.15074 0.46955 D66 -1.81222 0.00006 0.00000 0.16719 0.16697 -1.64525 D67 2.45786 -0.00017 0.00000 0.16791 0.16669 2.62455 D68 1.19094 -0.00125 0.00000 -0.01592 -0.01776 1.17318 D69 -1.77310 -0.00118 0.00000 -0.01260 -0.01417 -1.78726 D70 2.95699 0.00033 0.00000 -0.00107 -0.00114 2.95585 D71 -0.00705 0.00041 0.00000 0.00225 0.00246 -0.00459 D72 -0.54041 0.00042 0.00000 -0.02706 -0.02633 -0.56673 D73 2.77874 0.00049 0.00000 -0.02374 -0.02274 2.75601 D74 0.32813 -0.00039 0.00000 -0.20591 -0.20645 0.12168 D75 2.44980 -0.00061 0.00000 -0.22686 -0.22748 2.22232 D76 -1.81581 0.00040 0.00000 -0.21979 -0.21943 -2.03523 D77 -1.73073 -0.00063 0.00000 -0.23049 -0.23038 -1.96112 D78 0.39093 -0.00085 0.00000 -0.25144 -0.25141 0.13952 D79 2.40851 0.00016 0.00000 -0.24437 -0.24337 2.16515 D80 2.51724 -0.00102 0.00000 -0.22574 -0.22672 2.29052 D81 -1.64428 -0.00124 0.00000 -0.24669 -0.24775 -1.89203 D82 0.37330 -0.00023 0.00000 -0.23962 -0.23970 0.13360 D83 0.04505 0.00033 0.00000 -0.03044 -0.03052 0.01453 D84 3.00827 0.00019 0.00000 -0.03253 -0.03286 2.97541 D85 -2.92403 0.00020 0.00000 -0.03194 -0.03184 -2.95588 D86 0.03918 0.00007 0.00000 -0.03404 -0.03418 0.00500 Item Value Threshold Converged? Maximum Force 0.018311 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.430900 0.001800 NO RMS Displacement 0.101414 0.001200 NO Predicted change in Energy=-3.141650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.095443 0.115181 0.306095 2 6 0 1.446064 -1.076850 -0.068715 3 6 0 1.374233 1.194854 -0.243117 4 8 0 1.822973 2.308442 -0.023401 5 8 0 1.918218 -2.110149 0.377778 6 6 0 0.213001 0.663817 -1.005075 7 1 0 -0.249911 1.248701 -1.802579 8 6 0 0.280323 -0.744798 -0.937110 9 1 0 -0.045402 -1.438516 -1.717037 10 6 0 -1.363236 1.320367 0.347070 11 1 0 -1.179637 2.403567 0.270025 12 6 0 -1.394906 -1.395031 0.267433 13 1 0 -1.259484 -2.482437 0.145992 14 6 0 -2.483964 0.761047 -0.459695 15 1 0 -3.442401 1.068668 0.045932 16 1 0 -2.502499 1.220823 -1.482931 17 6 0 -2.443330 -0.756469 -0.576821 18 1 0 -3.439278 -1.178497 -0.264641 19 1 0 -2.300783 -1.050048 -1.651429 20 6 0 -0.924810 0.621658 1.477124 21 1 0 -0.422790 1.146279 2.304047 22 6 0 -0.950340 -0.773905 1.437776 23 1 0 -0.472171 -1.361635 2.236723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408231 0.000000 3 C 1.409777 2.279520 0.000000 4 O 2.234548 3.406511 1.220542 0.000000 5 O 2.233526 1.220652 3.406534 4.437788 0.000000 6 C 2.358762 2.329622 1.486957 2.502097 3.537645 7 H 3.351427 3.360179 2.252258 2.930081 4.553747 8 C 2.362157 1.491081 2.332491 3.540750 2.505158 9 H 3.330204 2.252163 3.335032 4.516517 2.948753 10 C 3.662870 3.716409 2.803179 3.356407 4.747350 11 H 3.995519 4.372912 2.871682 3.018413 5.475578 12 C 3.803258 2.878428 3.825741 4.914778 3.391218 13 H 4.246033 3.056430 4.539861 5.699365 3.207821 14 C 4.687702 4.356128 3.888544 4.597226 5.322061 15 H 5.625349 5.339803 4.826949 5.409807 6.241093 16 H 5.056099 4.782307 4.070241 4.692851 5.839551 17 C 4.705292 3.935505 4.300326 5.282167 4.665491 18 H 5.712485 4.890326 5.366856 6.317296 5.475714 19 H 4.951411 4.067502 4.530858 5.561951 4.800153 20 C 3.278682 3.300847 2.928034 3.556280 4.093182 21 H 3.375867 3.750323 3.117643 3.436727 4.449175 22 C 3.368675 2.846760 3.479231 4.396268 3.337329 23 H 3.535669 3.012603 4.011789 4.883166 3.119281 6 7 8 9 10 6 C 0.000000 7 H 1.091966 0.000000 8 C 1.411859 2.237012 0.000000 9 H 2.234606 2.696345 1.093447 0.000000 10 C 2.178045 2.421904 2.935186 3.688992 0.000000 11 H 2.567500 2.548292 3.674352 4.471746 1.101348 12 C 2.905769 3.547574 2.163358 2.400244 2.716750 13 H 3.659519 4.328690 2.561934 2.456551 3.809530 14 C 2.753272 2.651817 3.183830 3.516471 1.489879 15 H 3.824982 3.693426 4.256020 4.575330 2.115884 16 H 2.812924 2.275325 3.450462 3.628253 2.157947 17 C 3.042483 3.214696 2.747404 2.741412 2.516630 18 H 4.157102 4.292855 3.804700 3.700737 3.305823 19 H 3.110340 3.084343 2.695466 2.289532 3.239115 20 C 2.730880 3.406629 3.024579 3.901326 1.399083 21 H 3.404011 4.111539 3.817806 4.795072 2.178189 22 C 3.063972 3.883482 2.674969 3.348651 2.397103 23 H 3.883448 4.814479 3.319632 3.977469 3.399694 11 12 13 14 15 11 H 0.000000 12 C 3.804694 0.000000 13 H 4.888231 1.102515 0.000000 14 C 2.220728 2.522585 3.519431 0.000000 15 H 2.636717 3.211092 4.169591 1.126452 0.000000 16 H 2.494334 3.336650 4.232330 1.121940 1.801108 17 C 3.507121 1.489872 2.214253 1.522571 2.171887 18 H 4.268844 2.123546 2.573010 2.170830 2.268528 19 H 4.108092 2.149805 2.523245 2.175742 2.945045 20 C 2.167308 2.398203 3.394014 2.490313 2.930256 21 H 2.508154 3.398686 4.304050 3.469166 3.771361 22 C 3.393015 1.397547 2.164107 2.882443 3.397452 23 H 4.306409 2.175007 2.499444 3.977909 4.419073 16 17 18 19 20 16 H 0.000000 17 C 2.175826 0.000000 18 H 2.849302 1.125823 0.000000 19 H 2.286031 1.123072 1.798847 0.000000 20 C 3.407350 2.902383 3.549205 3.804702 0.000000 21 H 4.321106 4.000305 4.593686 4.898624 1.100479 22 C 3.862469 2.507573 3.042488 3.382771 1.396352 23 H 4.962575 3.488226 3.885111 4.307974 2.171480 21 22 23 21 H 0.000000 22 C 2.171600 0.000000 23 H 2.509304 1.101085 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 -2.168897 0.011035 0.197449 2 6 0 -1.455543 1.139053 -0.251788 3 6 0 -1.483966 -1.140268 -0.241690 4 8 0 -1.989243 -2.211576 0.052785 5 8 0 -1.891190 2.224916 0.096213 6 6 0 -0.279722 -0.724315 -1.008385 7 1 0 0.176666 -1.391797 -1.742257 8 6 0 -0.283784 0.686756 -1.055362 9 1 0 0.094113 1.299858 -1.878118 10 6 0 1.228224 -1.337280 0.438769 11 1 0 0.996968 -2.414066 0.443118 12 6 0 1.387187 1.358661 0.143188 13 1 0 1.305320 2.437491 -0.068861 14 6 0 2.394511 -0.895030 -0.376050 15 1 0 3.324025 -1.202263 0.181179 16 1 0 2.418894 -1.436802 -1.358211 17 6 0 2.427020 0.608267 -0.615348 18 1 0 3.432761 1.010205 -0.308090 19 1 0 2.326652 0.819519 -1.713797 20 6 0 0.792736 -0.530510 1.495607 21 1 0 0.245349 -0.963691 2.346357 22 6 0 0.883633 0.854776 1.345548 23 1 0 0.412103 1.525876 2.080172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598802 0.8564012 0.6497915 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 468.4758220398 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.018376 -0.002114 0.004993 Ang= -2.20 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) = -0.507179168904E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.000679240 0.000047046 0.000576271 2 6 -0.000983719 -0.000468621 0.000762120 3 6 0.000357510 -0.000616216 -0.000821199 4 8 -0.000329471 0.000397799 0.000553428 5 8 0.000901326 -0.000143386 -0.001387770 6 6 -0.000274870 -0.003119097 0.001195921 7 1 0.000097730 0.000039016 -0.000139769 8 6 -0.001076699 0.004110259 -0.001107542 9 1 -0.000908033 -0.000250427 0.001066557 10 6 0.002321376 -0.003789189 0.005406044 11 1 -0.000562227 0.000233182 -0.000656502 12 6 0.003458982 0.002092621 0.004327304 13 1 -0.000508871 0.000204271 -0.000471204 14 6 0.001000010 0.000259943 -0.000164823 15 1 -0.000153550 -0.000126391 -0.000182305 16 1 0.000607949 0.000258335 0.000104152 17 6 0.000234782 -0.000797055 -0.000308597 18 1 0.000022600 0.000225800 0.000388124 19 1 0.000391553 -0.000288066 0.000088054 20 6 -0.001579737 0.003224356 -0.005164401 21 1 -0.000096829 0.000039562 -0.000226554 22 6 -0.001653216 -0.001516132 -0.003749442 23 1 -0.000587356 -0.000017609 -0.000087868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406044 RMS 0.001645936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005989696 RMS 0.000754474 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07940 0.00094 0.00285 0.00701 0.00895 Eigenvalues --- 0.00965 0.01399 0.01516 0.01855 0.02125 Eigenvalues --- 0.02311 0.02795 0.03051 0.03204 0.03345 Eigenvalues --- 0.03455 0.03667 0.03671 0.03748 0.04006 Eigenvalues --- 0.04235 0.04391 0.04650 0.04718 0.05382 Eigenvalues --- 0.05905 0.06783 0.06968 0.07212 0.07263 Eigenvalues --- 0.08405 0.09713 0.10125 0.10153 0.10673 Eigenvalues --- 0.13720 0.15319 0.16902 0.17207 0.22889 Eigenvalues --- 0.27956 0.29189 0.30026 0.30269 0.31746 Eigenvalues --- 0.32351 0.32406 0.32464 0.33560 0.34115 Eigenvalues --- 0.34168 0.36026 0.36363 0.36853 0.38010 Eigenvalues --- 0.38395 0.41349 0.41557 0.50061 0.59177 Eigenvalues --- 0.70453 1.18842 1.19666 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D20 1 0.58590 0.56019 -0.13532 0.13494 0.13221 D57 D72 D65 D11 D6 1 -0.12535 0.12314 -0.11966 -0.11806 0.11471 RFO step: Lambda0=9.789892556D-09 Lambda=-1.87818497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06307642 RMS(Int)= 0.00257222 Iteration 2 RMS(Cart)= 0.00311480 RMS(Int)= 0.00040745 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00040743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 -0.00046 0.00000 0.00182 0.00224 2.66341 R2 2.66409 -0.00049 0.00000 -0.00142 -0.00077 2.66333 R3 2.30670 -0.00004 0.00000 -0.00027 -0.00027 2.30643 R4 2.81773 -0.00024 0.00000 -0.00227 -0.00266 2.81508 R5 2.30649 0.00034 0.00000 0.00079 0.00079 2.30728 R6 2.80994 -0.00017 0.00000 0.00487 0.00487 2.81481 R7 2.06352 0.00008 0.00000 0.00337 0.00337 2.06688 R8 2.66803 -0.00298 0.00000 -0.02211 -0.02294 2.64508 R9 4.11591 -0.00134 0.00000 -0.04475 -0.04465 4.07126 R10 2.06632 -0.00033 0.00000 -0.00126 -0.00126 2.06506 R11 4.08815 -0.00136 0.00000 0.00196 0.00175 4.08990 R12 2.08125 0.00018 0.00000 0.00325 0.00325 2.08450 R13 2.81546 -0.00125 0.00000 -0.00047 -0.00014 2.81532 R14 2.64388 -0.00599 0.00000 -0.02590 -0.02603 2.61786 R15 2.08345 -0.00021 0.00000 0.00014 0.00014 2.08360 R16 2.81545 -0.00124 0.00000 0.00313 0.00322 2.81867 R17 2.64098 -0.00435 0.00000 -0.02381 -0.02401 2.61697 R18 2.12868 0.00001 0.00000 0.00101 0.00101 2.12969 R19 2.12016 0.00000 0.00000 -0.00081 -0.00081 2.11935 R20 2.87724 -0.00059 0.00000 -0.00041 0.00011 2.87735 R21 2.12750 0.00000 0.00000 -0.00041 -0.00041 2.12708 R22 2.12230 0.00004 0.00000 -0.00008 -0.00008 2.12222 R23 2.07960 -0.00020 0.00000 0.00051 0.00051 2.08011 R24 2.63872 0.00083 0.00000 0.00289 0.00255 2.64127 R25 2.08075 -0.00031 0.00000 -0.00073 -0.00073 2.08002 A1 1.88460 -0.00059 0.00000 -0.00220 -0.00259 1.88200 A2 2.02732 0.00007 0.00000 0.00252 0.00247 2.02979 A3 1.90395 0.00004 0.00000 -0.00124 -0.00319 1.90076 A4 2.35174 -0.00010 0.00000 -0.00005 -0.00012 2.35162 A5 2.02698 0.00010 0.00000 0.00286 0.00293 2.02990 A6 1.90248 0.00004 0.00000 -0.00038 -0.00133 1.90115 A7 2.35350 -0.00014 0.00000 -0.00163 -0.00155 2.35195 A8 2.11066 -0.00014 0.00000 0.00111 0.00144 2.11210 A9 1.86963 0.00024 0.00000 0.00081 0.00034 1.86997 A10 1.71064 -0.00026 0.00000 -0.00950 -0.00860 1.70205 A11 2.20156 0.00002 0.00000 -0.00294 -0.00280 2.19877 A12 1.55594 -0.00014 0.00000 -0.00550 -0.00533 1.55061 A13 1.88112 0.00012 0.00000 0.01705 0.01609 1.89722 A14 1.86241 0.00029 0.00000 0.00821 0.00762 1.87003 A15 2.10251 -0.00051 0.00000 -0.01893 -0.01888 2.08364 A16 1.78667 -0.00019 0.00000 -0.00635 -0.00552 1.78115 A17 2.19498 0.00032 0.00000 0.02353 0.02364 2.21862 A18 1.86477 0.00012 0.00000 -0.00432 -0.00525 1.85952 A19 1.54658 -0.00017 0.00000 -0.01481 -0.01444 1.53214 A20 1.70359 0.00015 0.00000 0.00328 0.00355 1.70714 A21 1.66599 -0.00084 0.00000 -0.00686 -0.00757 1.65842 A22 1.69523 0.00044 0.00000 0.00309 0.00321 1.69843 A23 2.04513 -0.00058 0.00000 -0.02241 -0.02221 2.02292 A24 2.08914 0.00032 0.00000 0.01739 0.01712 2.10626 A25 2.07786 0.00035 0.00000 0.00500 0.00513 2.08299 A26 1.71126 0.00028 0.00000 0.00829 0.00768 1.71894 A27 1.67155 -0.00087 0.00000 -0.04327 -0.04399 1.62757 A28 1.65726 0.00049 0.00000 0.03431 0.03406 1.69133 A29 2.03392 -0.00065 0.00000 -0.02851 -0.02830 2.00562 A30 2.08463 0.00069 0.00000 0.02615 0.02553 2.11016 A31 2.10354 0.00000 0.00000 0.00232 0.00276 2.10630 A32 1.86967 0.00023 0.00000 0.00074 0.00081 1.87048 A33 1.93097 -0.00036 0.00000 -0.00513 -0.00513 1.92584 A34 1.97768 -0.00015 0.00000 -0.00177 -0.00196 1.97572 A35 1.85814 0.00005 0.00000 0.00213 0.00213 1.86027 A36 1.90648 -0.00026 0.00000 -0.00926 -0.00913 1.89736 A37 1.91636 0.00049 0.00000 0.01300 0.01299 1.92935 A38 1.98490 -0.00036 0.00000 -0.00373 -0.00409 1.98081 A39 1.88045 0.00031 0.00000 0.00581 0.00586 1.88631 A40 1.91862 -0.00041 0.00000 -0.00762 -0.00744 1.91118 A41 1.90570 -0.00020 0.00000 -0.00382 -0.00356 1.90214 A42 1.91509 0.00057 0.00000 0.00778 0.00772 1.92281 A43 1.85419 0.00012 0.00000 0.00191 0.00186 1.85606 A44 2.10808 -0.00032 0.00000 0.00139 0.00136 2.10945 A45 2.06080 0.00038 0.00000 0.00150 0.00156 2.06236 A46 2.10130 -0.00004 0.00000 -0.00231 -0.00239 2.09891 A47 2.06417 0.00010 0.00000 0.00166 0.00151 2.06568 A48 2.10430 -0.00021 0.00000 0.00197 0.00190 2.10620 A49 2.10028 0.00012 0.00000 0.00053 0.00040 2.10068 D1 -3.08960 -0.00058 0.00000 -0.13377 -0.13332 3.06026 D2 0.03451 -0.00033 0.00000 -0.07503 -0.07454 -0.04002 D3 -3.12405 -0.00010 0.00000 -0.00538 -0.00575 -3.12980 D4 -0.00187 0.00010 0.00000 0.03111 0.03104 0.02917 D5 -0.05512 0.00039 0.00000 0.09123 0.09123 0.03611 D6 2.60109 0.00069 0.00000 0.12254 0.12207 2.72316 D7 -2.01090 0.00023 0.00000 0.09568 0.09661 -1.91429 D8 3.06438 0.00071 0.00000 0.16550 0.16547 -3.05334 D9 -0.56259 0.00101 0.00000 0.19681 0.19630 -0.36629 D10 1.10861 0.00055 0.00000 0.16995 0.17084 1.27945 D11 -2.73285 -0.00012 0.00000 0.02936 0.02928 -2.70357 D12 -0.03293 0.00014 0.00000 0.02646 0.02640 -0.00654 D13 1.91262 0.00023 0.00000 0.04144 0.04056 1.95318 D14 0.38415 0.00014 0.00000 0.07564 0.07580 0.45996 D15 3.08407 0.00039 0.00000 0.07274 0.07292 -3.12619 D16 -1.25356 0.00049 0.00000 0.08772 0.08708 -1.16648 D17 0.05205 -0.00032 0.00000 -0.06951 -0.06954 -0.01750 D18 -2.57105 -0.00035 0.00000 -0.08736 -0.08765 -2.65870 D19 1.95337 -0.00036 0.00000 -0.07501 -0.07478 1.87858 D20 2.72236 -0.00010 0.00000 -0.07120 -0.07116 2.65120 D21 0.09926 -0.00012 0.00000 -0.08906 -0.08926 0.01000 D22 -1.65951 -0.00014 0.00000 -0.07671 -0.07640 -1.73591 D23 -1.77346 -0.00018 0.00000 -0.06602 -0.06649 -1.83995 D24 1.88663 -0.00020 0.00000 -0.08387 -0.08459 1.80204 D25 0.12786 -0.00022 0.00000 -0.07152 -0.07173 0.05613 D26 1.07836 0.00014 0.00000 0.07244 0.07295 1.15130 D27 -3.13833 -0.00059 0.00000 0.04867 0.04930 -3.08903 D28 -1.03981 -0.00033 0.00000 0.05298 0.05362 -0.98619 D29 -1.03585 0.00033 0.00000 0.07281 0.07282 -0.96303 D30 1.03066 -0.00041 0.00000 0.04904 0.04917 1.07983 D31 3.12917 -0.00014 0.00000 0.05335 0.05349 -3.10052 D32 3.01459 0.00034 0.00000 0.07421 0.07422 3.08881 D33 -1.20209 -0.00040 0.00000 0.05043 0.05057 -1.15152 D34 0.89643 -0.00013 0.00000 0.05475 0.05489 0.95132 D35 -1.27546 0.00029 0.00000 0.04488 0.04422 -1.23123 D36 2.95015 0.00109 0.00000 0.08184 0.08087 3.03102 D37 0.83113 0.00115 0.00000 0.08067 0.08023 0.91136 D38 3.05371 0.00000 0.00000 0.04000 0.03996 3.09367 D39 0.99614 0.00081 0.00000 0.07696 0.07661 1.07274 D40 -1.12288 0.00087 0.00000 0.07578 0.07596 -1.04692 D41 0.83507 -0.00029 0.00000 0.02118 0.02099 0.85605 D42 -1.22251 0.00051 0.00000 0.05814 0.05764 -1.16488 D43 2.94166 0.00057 0.00000 0.05697 0.05699 2.99865 D44 -3.06770 0.00020 0.00000 -0.00713 -0.00734 -3.07504 D45 -1.04917 0.00021 0.00000 -0.00685 -0.00703 -1.05620 D46 1.11169 0.00046 0.00000 0.00501 0.00468 1.11637 D47 -1.29704 -0.00020 0.00000 -0.01162 -0.01160 -1.30864 D48 0.72149 -0.00019 0.00000 -0.01135 -0.01129 0.71019 D49 2.88235 0.00006 0.00000 0.00052 0.00041 2.88276 D50 1.44775 0.00011 0.00000 -0.00775 -0.00767 1.44008 D51 -2.81690 0.00011 0.00000 -0.00747 -0.00736 -2.82427 D52 -0.65604 0.00036 0.00000 0.00439 0.00434 -0.65170 D53 1.82762 0.00045 0.00000 -0.00129 -0.00079 1.82683 D54 -1.14209 0.00036 0.00000 -0.00488 -0.00408 -1.14617 D55 0.02993 -0.00008 0.00000 -0.01158 -0.01161 0.01832 D56 -2.93978 -0.00017 0.00000 -0.01517 -0.01490 -2.95468 D57 -2.70474 -0.00019 0.00000 -0.00634 -0.00656 -2.71130 D58 0.60874 -0.00028 0.00000 -0.00992 -0.00985 0.59889 D59 -1.26231 -0.00032 0.00000 -0.01980 -0.01905 -1.28136 D60 2.90607 -0.00005 0.00000 -0.01668 -0.01606 2.89001 D61 0.89268 -0.00015 0.00000 -0.01815 -0.01757 0.87512 D62 -3.04240 -0.00005 0.00000 -0.00024 -0.00032 -3.04272 D63 1.12598 0.00022 0.00000 0.00288 0.00267 1.12865 D64 -0.88740 0.00012 0.00000 0.00141 0.00116 -0.88624 D65 0.46955 -0.00028 0.00000 -0.00548 -0.00547 0.46408 D66 -1.64525 -0.00001 0.00000 -0.00236 -0.00248 -1.64774 D67 2.62455 -0.00011 0.00000 -0.00383 -0.00399 2.62056 D68 1.17318 -0.00062 0.00000 -0.03146 -0.03248 1.14070 D69 -1.78726 -0.00069 0.00000 -0.05736 -0.05808 -1.84534 D70 2.95585 0.00015 0.00000 0.00416 0.00397 2.95982 D71 -0.00459 0.00008 0.00000 -0.02174 -0.02163 -0.02622 D72 -0.56673 0.00010 0.00000 -0.00204 -0.00213 -0.56886 D73 2.75601 0.00003 0.00000 -0.02794 -0.02772 2.72828 D74 0.12168 -0.00019 0.00000 0.00251 0.00259 0.12427 D75 2.22232 -0.00018 0.00000 0.00473 0.00484 2.22716 D76 -2.03523 0.00017 0.00000 0.00922 0.00939 -2.02584 D77 -1.96112 -0.00021 0.00000 0.00909 0.00905 -1.95207 D78 0.13952 -0.00020 0.00000 0.01131 0.01130 0.15082 D79 2.16515 0.00015 0.00000 0.01581 0.01585 2.18100 D80 2.29052 -0.00040 0.00000 0.00446 0.00442 2.29493 D81 -1.89203 -0.00039 0.00000 0.00668 0.00667 -1.88536 D82 0.13360 -0.00004 0.00000 0.01118 0.01122 0.14482 D83 0.01453 0.00014 0.00000 0.00951 0.00949 0.02402 D84 2.97541 0.00017 0.00000 0.03551 0.03517 3.01057 D85 -2.95588 0.00008 0.00000 0.00556 0.00584 -2.95003 D86 0.00500 0.00011 0.00000 0.03156 0.03152 0.03652 Item Value Threshold Converged? Maximum Force 0.005990 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.478736 0.001800 NO RMS Displacement 0.062984 0.001200 NO Predicted change in Energy=-1.237492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.070407 0.055663 0.328067 2 6 0 1.448334 -1.114780 -0.151034 3 6 0 1.357951 1.161263 -0.178280 4 8 0 1.777491 2.264468 0.134229 5 8 0 1.996373 -2.169962 0.124441 6 6 0 0.207313 0.666491 -0.984469 7 1 0 -0.228192 1.278325 -1.779628 8 6 0 0.254132 -0.732137 -0.955149 9 1 0 -0.123698 -1.420670 -1.714975 10 6 0 -1.364741 1.332768 0.329393 11 1 0 -1.205622 2.418306 0.215141 12 6 0 -1.373242 -1.376636 0.317801 13 1 0 -1.246024 -2.466096 0.205548 14 6 0 -2.469133 0.747915 -0.481646 15 1 0 -3.437885 1.048949 0.009263 16 1 0 -2.478028 1.196775 -1.509380 17 6 0 -2.414136 -0.771562 -0.562667 18 1 0 -3.414053 -1.190809 -0.260373 19 1 0 -2.242834 -1.096789 -1.623836 20 6 0 -0.934940 0.671373 1.468214 21 1 0 -0.442691 1.218241 2.286914 22 6 0 -0.953963 -0.726197 1.466242 23 1 0 -0.507508 -1.289829 2.299628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409414 0.000000 3 C 1.409373 2.277999 0.000000 4 O 2.236558 3.407203 1.220957 0.000000 5 O 2.236146 1.220509 3.405331 4.439839 0.000000 6 C 2.359444 2.325440 1.489533 2.504091 3.532121 7 H 3.349752 3.345147 2.256961 2.942464 4.523810 8 C 2.359264 1.489676 2.325275 3.533696 2.503649 9 H 3.341807 2.238474 3.350089 4.540299 2.905098 10 C 3.664867 3.759614 2.774923 3.283257 4.858829 11 H 4.040693 4.433989 2.882159 2.988173 5.595820 12 C 3.729652 2.872223 3.761175 4.818553 3.467140 13 H 4.168092 3.035254 4.481712 5.614710 3.256902 14 C 4.662861 4.350343 3.861277 4.551159 5.368621 15 H 5.606205 5.346265 4.800815 5.356608 6.317105 16 H 5.036528 4.754441 4.060521 4.685175 5.833057 17 C 4.646378 3.899476 4.255843 5.222344 4.677631 18 H 5.655021 4.864210 5.320809 6.248742 5.511764 19 H 4.872588 3.974190 4.489330 5.527373 4.709464 20 C 3.272789 3.390030 2.865010 3.416833 4.297849 21 H 3.391804 3.868146 3.053316 3.264636 4.701621 22 C 3.324690 2.921919 3.407624 4.263705 3.548150 23 H 3.513268 3.140335 3.953203 4.747968 3.431544 6 7 8 9 10 6 C 0.000000 7 H 1.093748 0.000000 8 C 1.399718 2.225840 0.000000 9 H 2.235944 2.701791 1.092780 0.000000 10 C 2.154418 2.396388 2.921410 3.647061 0.000000 11 H 2.550354 2.496804 3.664117 4.430986 1.103070 12 C 2.892823 3.571997 2.164284 2.386520 2.709443 13 H 3.652592 4.358623 2.569883 2.457833 3.802737 14 C 2.724486 2.643465 3.135432 3.424168 1.489804 15 H 3.797532 3.681694 4.211098 4.478376 2.116828 16 H 2.787076 2.267475 3.390070 3.526493 2.153831 17 C 3.019587 3.234406 2.697267 2.644856 2.514996 18 H 4.133784 4.307489 3.761473 3.604877 3.303929 19 H 3.085639 3.118368 2.610547 2.145680 3.238656 20 C 2.705627 3.378811 3.042437 3.894541 1.385311 21 H 3.380663 4.072639 3.847143 4.804240 2.166837 22 C 3.048627 3.883365 2.706042 3.360324 2.387573 23 H 3.888888 4.828433 3.388907 4.035031 3.390383 11 12 13 14 15 11 H 0.000000 12 C 3.800029 0.000000 13 H 4.884579 1.102592 0.000000 14 C 2.207301 2.520677 3.506865 0.000000 15 H 2.626884 3.200220 4.147087 1.126984 0.000000 16 H 2.466805 3.343888 4.227936 1.121513 1.802624 17 C 3.498677 1.491576 2.196836 1.522629 2.165508 18 H 4.257815 2.129255 2.558084 2.168061 2.256056 19 H 4.100431 2.145800 2.493047 2.181454 2.949466 20 C 2.166849 2.389540 3.396294 2.482249 2.921615 21 H 2.512860 3.387731 4.307176 3.463033 3.766635 22 C 3.393595 1.384840 2.168386 2.874546 3.382869 23 H 4.310767 2.164410 2.512804 3.966846 4.393492 16 17 18 19 20 16 H 0.000000 17 C 2.185108 0.000000 18 H 2.852493 1.125604 0.000000 19 H 2.308430 1.123030 1.799895 0.000000 20 C 3.394589 2.897336 3.549892 3.794437 0.000000 21 H 4.307541 3.995750 4.595779 4.888133 1.100747 22 C 3.856802 2.500126 3.041234 3.368547 1.397701 23 H 4.957287 3.478011 3.874457 4.294437 2.172616 21 22 23 21 H 0.000000 22 C 2.171576 0.000000 23 H 2.508940 1.100698 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 -2.138789 -0.078596 0.239889 2 6 0 -1.519614 1.101732 -0.218255 3 6 0 -1.405758 -1.173012 -0.261361 4 8 0 -1.819975 -2.282775 0.034592 5 8 0 -2.083390 2.149197 0.054906 6 6 0 -0.245133 -0.660453 -1.041707 7 1 0 0.211488 -1.261612 -1.833155 8 6 0 -0.306616 0.737364 -1.002478 9 1 0 0.078547 1.435613 -1.749650 10 6 0 1.308439 -1.321438 0.296586 11 1 0 1.162475 -2.407566 0.170951 12 6 0 1.289803 1.387923 0.306088 13 1 0 1.153738 2.476919 0.199860 14 6 0 2.422010 -0.719227 -0.488791 15 1 0 3.384295 -1.014486 0.018087 16 1 0 2.454872 -1.159827 -1.519607 17 6 0 2.353218 0.800221 -0.559100 18 1 0 3.342956 1.226988 -0.234643 19 1 0 2.198742 1.132117 -1.620787 20 6 0 0.850521 -0.673386 1.432115 21 1 0 0.348422 -1.231586 2.237070 22 6 0 0.855467 0.724277 1.441301 23 1 0 0.387663 1.276826 2.270388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590020 0.8611947 0.6535272 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 469.0751916801 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 -0.030635 -0.002434 -0.026752 Ang= -4.67 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) = -0.507363861079E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.000586589 0.000210884 -0.000903918 2 6 0.001870496 0.000002832 -0.000492391 3 6 -0.000289761 0.001003336 0.002528374 4 8 0.000493977 -0.000843857 -0.001117962 5 8 -0.001165182 0.000436205 0.001336404 6 6 0.001861766 0.006610862 -0.002773961 7 1 0.000266201 0.000286849 0.000515199 8 6 0.002532295 -0.007388335 -0.001076997 9 1 -0.000323349 0.000391403 -0.001053597 10 6 -0.004781795 0.005648387 -0.004688749 11 1 0.000509066 -0.000121179 0.000839684 12 6 -0.005017339 -0.004603740 -0.005248391 13 1 0.001169075 -0.000183344 0.001363208 14 6 -0.001501078 -0.000932459 -0.000053044 15 1 0.000042474 0.000512746 -0.000490570 16 1 0.000225896 -0.000792558 -0.000286587 17 6 -0.000766066 0.000639678 -0.000926628 18 1 0.000299315 -0.000161913 0.000489696 19 1 -0.001146001 0.000434447 -0.000324409 20 6 0.002919057 -0.000423494 0.006261715 21 1 0.000187858 -0.000056886 0.000275452 22 6 0.001178094 -0.000916595 0.005807812 23 1 0.000848412 0.000246732 0.000019660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007388335 RMS 0.002361097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007427897 RMS 0.001157586 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07959 0.00137 0.00405 0.00730 0.00970 Eigenvalues --- 0.01145 0.01405 0.01521 0.01878 0.02142 Eigenvalues --- 0.02312 0.02853 0.03057 0.03197 0.03336 Eigenvalues --- 0.03477 0.03668 0.03684 0.03746 0.04031 Eigenvalues --- 0.04233 0.04380 0.04644 0.04737 0.05384 Eigenvalues --- 0.05886 0.06783 0.07000 0.07229 0.07293 Eigenvalues --- 0.08422 0.09810 0.10163 0.10196 0.10658 Eigenvalues --- 0.13706 0.15310 0.16912 0.17194 0.23076 Eigenvalues --- 0.27956 0.29240 0.30021 0.30275 0.31779 Eigenvalues --- 0.32352 0.32411 0.32478 0.33564 0.34115 Eigenvalues --- 0.34226 0.36178 0.36379 0.36860 0.38014 Eigenvalues --- 0.38421 0.41410 0.41567 0.50521 0.59252 Eigenvalues --- 0.70778 1.18841 1.19671 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D9 D20 1 0.57326 0.56116 -0.14057 0.13289 0.13264 D73 D6 D11 D57 D72 1 0.13088 0.12912 -0.12840 -0.12555 0.12329 RFO step: Lambda0=4.224667411D-05 Lambda=-1.35353789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02994437 RMS(Int)= 0.00051118 Iteration 2 RMS(Cart)= 0.00061891 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66341 0.00086 0.00000 -0.00054 -0.00046 2.66295 R2 2.66333 0.00058 0.00000 -0.00067 -0.00057 2.66275 R3 2.30643 -0.00060 0.00000 0.00012 0.00012 2.30655 R4 2.81508 0.00070 0.00000 -0.00140 -0.00144 2.81364 R5 2.30728 -0.00088 0.00000 -0.00067 -0.00067 2.30661 R6 2.81481 0.00063 0.00000 -0.00057 -0.00058 2.81422 R7 2.06688 -0.00032 0.00000 -0.00197 -0.00197 2.06491 R8 2.64508 0.00640 0.00000 0.01797 0.01780 2.66288 R9 4.07126 0.00323 0.00000 0.01379 0.01376 4.08502 R10 2.06506 0.00060 0.00000 0.00041 0.00041 2.06546 R11 4.08990 0.00322 0.00000 0.00575 0.00573 4.09564 R12 2.08450 -0.00013 0.00000 -0.00176 -0.00176 2.08274 R13 2.81532 0.00252 0.00000 0.00142 0.00147 2.81680 R14 2.61786 0.00743 0.00000 0.01757 0.01761 2.63547 R15 2.08360 0.00018 0.00000 -0.00037 -0.00037 2.08322 R16 2.81867 0.00245 0.00000 -0.00221 -0.00225 2.81642 R17 2.61697 0.00637 0.00000 0.01737 0.01737 2.63434 R18 2.12969 -0.00011 0.00000 -0.00123 -0.00123 2.12846 R19 2.11935 -0.00006 0.00000 0.00122 0.00122 2.12058 R20 2.87735 0.00146 0.00000 0.00112 0.00114 2.87849 R21 2.12708 -0.00007 0.00000 0.00065 0.00065 2.12773 R22 2.12222 0.00001 0.00000 -0.00052 -0.00052 2.12170 R23 2.08011 0.00026 0.00000 -0.00026 -0.00026 2.07985 R24 2.64127 0.00222 0.00000 -0.00094 -0.00089 2.64038 R25 2.08002 0.00023 0.00000 0.00001 0.00001 2.08003 A1 1.88200 0.00146 0.00000 0.00251 0.00256 1.88456 A2 2.02979 -0.00011 0.00000 -0.00158 -0.00165 2.02814 A3 1.90076 -0.00004 0.00000 0.00222 0.00198 1.90273 A4 2.35162 0.00016 0.00000 0.00061 0.00054 2.35216 A5 2.02990 -0.00009 0.00000 -0.00110 -0.00118 2.02873 A6 1.90115 -0.00017 0.00000 0.00140 0.00123 1.90238 A7 2.35195 0.00027 0.00000 0.00019 0.00011 2.35206 A8 2.11210 0.00024 0.00000 -0.00497 -0.00502 2.10708 A9 1.86997 -0.00042 0.00000 -0.00245 -0.00242 1.86755 A10 1.70205 0.00067 0.00000 0.02588 0.02603 1.72808 A11 2.19877 0.00009 0.00000 0.00184 0.00179 2.20055 A12 1.55061 0.00003 0.00000 -0.00003 0.00000 1.55061 A13 1.89722 -0.00040 0.00000 -0.01264 -0.01277 1.88445 A14 1.87003 -0.00081 0.00000 -0.00271 -0.00270 1.86732 A15 2.08364 0.00097 0.00000 0.01812 0.01821 2.10185 A16 1.78115 0.00046 0.00000 -0.01839 -0.01825 1.76289 A17 2.21862 -0.00022 0.00000 -0.01528 -0.01537 2.20325 A18 1.85952 0.00003 0.00000 0.01021 0.01010 1.86962 A19 1.53214 -0.00018 0.00000 0.00706 0.00727 1.53940 A20 1.70714 -0.00029 0.00000 0.00154 0.00148 1.70862 A21 1.65842 0.00040 0.00000 0.00383 0.00379 1.66221 A22 1.69843 -0.00006 0.00000 -0.00601 -0.00598 1.69245 A23 2.02292 0.00107 0.00000 0.00963 0.00976 2.03268 A24 2.10626 -0.00056 0.00000 -0.01245 -0.01242 2.09384 A25 2.08299 -0.00051 0.00000 0.00336 0.00319 2.08618 A26 1.71894 -0.00017 0.00000 -0.00438 -0.00474 1.71420 A27 1.62757 0.00048 0.00000 0.02204 0.02182 1.64939 A28 1.69133 -0.00014 0.00000 -0.00678 -0.00665 1.68468 A29 2.00562 0.00126 0.00000 0.02331 0.02343 2.02905 A30 2.11016 -0.00109 0.00000 -0.01963 -0.01963 2.09053 A31 2.10630 -0.00021 0.00000 -0.00708 -0.00724 2.09906 A32 1.87048 -0.00051 0.00000 0.00164 0.00169 1.87218 A33 1.92584 0.00030 0.00000 -0.00225 -0.00201 1.92383 A34 1.97572 0.00079 0.00000 0.00586 0.00529 1.98101 A35 1.86027 0.00009 0.00000 -0.00136 -0.00142 1.85885 A36 1.89736 0.00017 0.00000 0.00684 0.00697 1.90433 A37 1.92935 -0.00087 0.00000 -0.01054 -0.01037 1.91899 A38 1.98081 0.00057 0.00000 0.00213 0.00147 1.98227 A39 1.88631 -0.00063 0.00000 -0.00827 -0.00801 1.87829 A40 1.91118 0.00068 0.00000 0.00866 0.00882 1.92001 A41 1.90214 0.00021 0.00000 0.00335 0.00349 1.90563 A42 1.92281 -0.00085 0.00000 -0.00570 -0.00545 1.91735 A43 1.85606 -0.00002 0.00000 -0.00043 -0.00051 1.85555 A44 2.10945 0.00045 0.00000 -0.00171 -0.00165 2.10779 A45 2.06236 -0.00054 0.00000 -0.00034 -0.00046 2.06191 A46 2.09891 0.00009 0.00000 0.00212 0.00218 2.10109 A47 2.06568 -0.00025 0.00000 -0.00144 -0.00161 2.06407 A48 2.10620 0.00049 0.00000 0.00065 0.00070 2.10690 A49 2.10068 -0.00026 0.00000 -0.00089 -0.00083 2.09984 D1 3.06026 0.00062 0.00000 0.04596 0.04598 3.10624 D2 -0.04002 0.00036 0.00000 0.02061 0.02067 -0.01935 D3 -3.12980 0.00022 0.00000 0.01423 0.01421 -3.11559 D4 0.02917 -0.00025 0.00000 -0.00935 -0.00933 0.01984 D5 0.03611 -0.00040 0.00000 -0.02474 -0.02472 0.01139 D6 2.72316 -0.00064 0.00000 -0.02965 -0.02967 2.69349 D7 -1.91429 -0.00034 0.00000 -0.02739 -0.02739 -1.94167 D8 -3.05334 -0.00072 0.00000 -0.05667 -0.05665 -3.10999 D9 -0.36629 -0.00095 0.00000 -0.06159 -0.06160 -0.42789 D10 1.27945 -0.00066 0.00000 -0.05932 -0.05931 1.22014 D11 -2.70357 0.00022 0.00000 0.00445 0.00440 -2.69917 D12 -0.00654 0.00003 0.00000 -0.00617 -0.00617 -0.01271 D13 1.95318 -0.00025 0.00000 -0.01046 -0.01051 1.94267 D14 0.45996 -0.00037 0.00000 -0.02531 -0.02533 0.43463 D15 -3.12619 -0.00056 0.00000 -0.03593 -0.03590 3.12109 D16 -1.16648 -0.00084 0.00000 -0.04022 -0.04024 -1.20672 D17 -0.01750 0.00021 0.00000 0.01830 0.01828 0.00078 D18 -2.65870 0.00008 0.00000 0.01189 0.01185 -2.64685 D19 1.87858 0.00040 0.00000 0.00079 0.00084 1.87942 D20 2.65120 0.00005 0.00000 0.00467 0.00465 2.65585 D21 0.01000 -0.00008 0.00000 -0.00173 -0.00178 0.00822 D22 -1.73591 0.00024 0.00000 -0.01283 -0.01278 -1.74869 D23 -1.83995 -0.00020 0.00000 -0.00480 -0.00490 -1.84485 D24 1.80204 -0.00033 0.00000 -0.01120 -0.01133 1.79071 D25 0.05613 -0.00001 0.00000 -0.02230 -0.02233 0.03380 D26 1.15130 0.00011 0.00000 0.00547 0.00559 1.15689 D27 -3.08903 0.00124 0.00000 0.01635 0.01661 -3.07242 D28 -0.98619 0.00078 0.00000 0.01948 0.01956 -0.96663 D29 -0.96303 -0.00017 0.00000 0.00904 0.00901 -0.95402 D30 1.07983 0.00096 0.00000 0.01992 0.02003 1.09985 D31 -3.10052 0.00050 0.00000 0.02306 0.02298 -3.07755 D32 3.08881 -0.00018 0.00000 0.01006 0.01004 3.09886 D33 -1.15152 0.00094 0.00000 0.02094 0.02106 -1.13046 D34 0.95132 0.00049 0.00000 0.02408 0.02401 0.97533 D35 -1.23123 -0.00011 0.00000 0.02995 0.02983 -1.20140 D36 3.03102 -0.00147 0.00000 0.00250 0.00228 3.03330 D37 0.91136 -0.00132 0.00000 0.00676 0.00675 0.91811 D38 3.09367 0.00059 0.00000 0.03684 0.03681 3.13048 D39 1.07274 -0.00077 0.00000 0.00940 0.00925 1.08199 D40 -1.04692 -0.00062 0.00000 0.01366 0.01372 -1.03320 D41 0.85605 0.00088 0.00000 0.04870 0.04862 0.90467 D42 -1.16488 -0.00047 0.00000 0.02125 0.02106 -1.14382 D43 2.99865 -0.00033 0.00000 0.02551 0.02553 3.02417 D44 -3.07504 0.00029 0.00000 0.05225 0.05219 -3.02285 D45 -1.05620 0.00027 0.00000 0.05038 0.05040 -1.00581 D46 1.11637 -0.00005 0.00000 0.03911 0.03910 1.15547 D47 -1.30864 0.00036 0.00000 0.05773 0.05768 -1.25096 D48 0.71019 0.00035 0.00000 0.05586 0.05589 0.76608 D49 2.88276 0.00002 0.00000 0.04459 0.04460 2.92736 D50 1.44008 0.00022 0.00000 0.05631 0.05627 1.49635 D51 -2.82427 0.00021 0.00000 0.05444 0.05448 -2.76979 D52 -0.65170 -0.00012 0.00000 0.04317 0.04318 -0.60851 D53 1.82683 -0.00045 0.00000 -0.00458 -0.00453 1.82230 D54 -1.14617 -0.00045 0.00000 -0.00522 -0.00519 -1.15136 D55 0.01832 0.00009 0.00000 0.00087 0.00083 0.01916 D56 -2.95468 0.00009 0.00000 0.00023 0.00017 -2.95450 D57 -2.71130 -0.00014 0.00000 -0.00290 -0.00293 -2.71423 D58 0.59889 -0.00014 0.00000 -0.00354 -0.00359 0.59530 D59 -1.28136 0.00031 0.00000 0.04818 0.04824 -1.23312 D60 2.89001 0.00012 0.00000 0.04839 0.04853 2.93854 D61 0.87512 0.00012 0.00000 0.04883 0.04889 0.92400 D62 -3.04272 0.00009 0.00000 0.03895 0.03877 -3.00395 D63 1.12865 -0.00011 0.00000 0.03915 0.03905 1.16771 D64 -0.88624 -0.00011 0.00000 0.03960 0.03942 -0.84682 D65 0.46408 0.00041 0.00000 0.05257 0.05249 0.51657 D66 -1.64774 0.00021 0.00000 0.05278 0.05277 -1.59496 D67 2.62056 0.00021 0.00000 0.05322 0.05313 2.67369 D68 1.14070 0.00041 0.00000 0.00849 0.00839 1.14909 D69 -1.84534 0.00064 0.00000 0.02076 0.02067 -1.82467 D70 2.95982 -0.00018 0.00000 -0.00658 -0.00664 2.95318 D71 -0.02622 0.00004 0.00000 0.00569 0.00564 -0.02058 D72 -0.56886 -0.00002 0.00000 -0.01190 -0.01176 -0.58062 D73 2.72828 0.00020 0.00000 0.00037 0.00052 2.72881 D74 0.12427 -0.00002 0.00000 -0.06302 -0.06312 0.06115 D75 2.22716 -0.00029 0.00000 -0.06978 -0.06989 2.15727 D76 -2.02584 -0.00067 0.00000 -0.07157 -0.07158 -2.09742 D77 -1.95207 0.00001 0.00000 -0.07338 -0.07340 -2.02547 D78 0.15082 -0.00026 0.00000 -0.08013 -0.08017 0.07065 D79 2.18100 -0.00064 0.00000 -0.08192 -0.08186 2.09915 D80 2.29493 0.00029 0.00000 -0.06978 -0.06987 2.22507 D81 -1.88536 0.00002 0.00000 -0.07654 -0.07664 -1.96200 D82 0.14482 -0.00036 0.00000 -0.07833 -0.07832 0.06650 D83 0.02402 -0.00009 0.00000 -0.01288 -0.01287 0.01115 D84 3.01057 -0.00024 0.00000 -0.02497 -0.02495 2.98562 D85 -2.95003 -0.00012 0.00000 -0.01314 -0.01314 -2.96318 D86 0.03652 -0.00027 0.00000 -0.02523 -0.02523 0.01129 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.141657 0.001800 NO RMS Displacement 0.029905 0.001200 NO Predicted change in Energy=-7.430686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.080152 0.047426 0.324731 2 6 0 1.437450 -1.113064 -0.150629 3 6 0 1.380073 1.165812 -0.169817 4 8 0 1.829876 2.260051 0.130507 5 8 0 1.947940 -2.177404 0.159822 6 6 0 0.220849 0.694071 -0.976940 7 1 0 -0.202055 1.320685 -1.765932 8 6 0 0.256808 -0.714560 -0.965574 9 1 0 -0.126051 -1.376964 -1.746138 10 6 0 -1.381275 1.330890 0.327134 11 1 0 -1.230874 2.418546 0.231769 12 6 0 -1.367237 -1.384046 0.303886 13 1 0 -1.211725 -2.470356 0.198920 14 6 0 -2.471884 0.736348 -0.496840 15 1 0 -3.449679 1.066876 -0.045958 16 1 0 -2.443451 1.154261 -1.537889 17 6 0 -2.434865 -0.785623 -0.546587 18 1 0 -3.422536 -1.191619 -0.189616 19 1 0 -2.317796 -1.129727 -1.608880 20 6 0 -0.943099 0.664700 1.471333 21 1 0 -0.462034 1.215336 2.293961 22 6 0 -0.942833 -0.732492 1.460903 23 1 0 -0.470441 -1.294078 2.281277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409173 0.000000 3 C 1.409069 2.279679 0.000000 4 O 2.235190 3.407483 1.220605 0.000000 5 O 2.234847 1.220573 3.407084 4.439122 0.000000 6 C 2.359979 2.329945 1.489223 2.503537 3.538423 7 H 3.346719 3.349674 2.252709 2.933877 4.535155 8 C 2.360104 1.488912 2.330397 3.538961 2.503269 9 H 3.344356 2.249407 3.349464 4.536003 2.928280 10 C 3.691715 3.761168 2.810561 3.348655 4.839400 11 H 4.073542 4.442798 2.923638 3.066524 5.588630 12 C 3.732832 2.854170 3.778079 4.850880 3.411828 13 H 4.146264 2.997091 4.480525 5.624302 3.173457 14 C 4.676604 4.338558 3.889596 4.606558 5.334416 15 H 5.635221 5.352301 4.832353 5.415580 6.300951 16 H 5.015718 4.703898 4.060922 4.718860 5.767714 17 C 4.673172 3.906255 4.301605 5.284184 4.652424 18 H 5.663865 4.860778 5.350040 6.293198 5.471370 19 H 4.946361 4.028480 4.584172 5.631984 4.735233 20 C 3.291773 3.384999 2.888185 3.468768 4.260952 21 H 3.421197 3.873694 3.076689 3.320364 4.676880 22 C 3.322287 2.899589 3.414483 4.291058 3.483841 23 H 3.483279 3.096285 3.934886 4.748590 3.336076 6 7 8 9 10 6 C 0.000000 7 H 1.092704 0.000000 8 C 1.409135 2.234580 0.000000 9 H 2.236334 2.698792 1.092996 0.000000 10 C 2.161700 2.402413 2.922032 3.634078 0.000000 11 H 2.557790 2.500915 3.669220 4.420254 1.102139 12 C 2.912233 3.599634 2.167317 2.396496 2.715072 13 H 3.667222 4.387718 2.568162 2.481421 3.807185 14 C 2.735525 2.665365 3.125796 3.395551 1.490584 15 H 3.805061 3.683720 4.213936 4.462004 2.118300 16 H 2.761329 2.259105 3.333382 3.438141 2.153538 17 C 3.070426 3.302843 2.725014 2.668189 2.520529 18 H 4.177315 4.378121 3.790418 3.650196 3.285853 19 H 3.189092 3.241226 2.686036 2.209913 3.268005 20 C 2.711029 3.385166 3.046415 3.897189 1.394632 21 H 3.381840 4.069573 3.855619 4.811996 2.174113 22 C 3.054884 3.895735 2.706889 3.371586 2.394830 23 H 3.878995 4.825860 3.377392 4.042963 3.396874 11 12 13 14 15 11 H 0.000000 12 C 3.805719 0.000000 13 H 4.889050 1.102394 0.000000 14 C 2.213767 2.521403 3.514973 0.000000 15 H 2.612898 3.235115 4.192901 1.126333 0.000000 16 H 2.490069 3.315626 4.203749 1.122160 1.801663 17 C 3.510289 1.490383 2.211375 1.523233 2.170767 18 H 4.244318 2.122458 2.583373 2.171447 2.263222 19 H 4.142418 2.151026 2.507753 2.177754 2.923859 20 C 2.166866 2.395868 3.394078 2.493195 2.957509 21 H 2.508280 3.396554 4.305294 3.472391 3.797800 22 C 3.394522 1.394034 2.164503 2.885870 3.434040 23 H 4.308401 2.173112 2.503865 3.980746 4.457128 16 17 18 19 20 16 H 0.000000 17 C 2.178509 0.000000 18 H 2.877430 1.125947 0.000000 19 H 2.288543 1.122755 1.799609 0.000000 20 C 3.397962 2.898413 3.514581 3.820663 0.000000 21 H 4.314258 3.995574 4.552600 4.916843 1.100610 22 C 3.847655 2.501799 3.013958 3.387018 1.397230 23 H 4.947036 3.480561 3.851062 4.309647 2.171688 21 22 23 21 H 0.000000 22 C 2.172369 0.000000 23 H 2.509461 1.100703 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 -2.149510 -0.021163 0.228113 2 6 0 -1.482191 1.129682 -0.236656 3 6 0 -1.452264 -1.149778 -0.246811 4 8 0 -1.922020 -2.237363 0.047068 5 8 0 -1.986450 2.201276 0.058652 6 6 0 -0.269588 -0.695118 -1.029337 7 1 0 0.163174 -1.329715 -1.806515 8 6 0 -0.288568 0.713878 -1.023566 9 1 0 0.119733 1.368713 -1.797596 10 6 0 1.295047 -1.346559 0.312487 11 1 0 1.133532 -2.432651 0.217469 12 6 0 1.314726 1.368243 0.279706 13 1 0 1.174894 2.455969 0.167590 14 6 0 2.411009 -0.768337 -0.488842 15 1 0 3.374355 -1.109060 -0.015029 16 1 0 2.400773 -1.189693 -1.528841 17 6 0 2.393722 0.753778 -0.544577 18 1 0 3.378048 1.149055 -0.166932 19 1 0 2.304671 1.095377 -1.610391 20 6 0 0.839552 -0.670901 1.444304 21 1 0 0.333502 -1.212630 2.257805 22 6 0 0.856601 0.726143 1.429123 23 1 0 0.372871 1.296434 2.236787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572512 0.8570396 0.6504648 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 468.5236012141 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.005040 0.000816 0.012830 Ang= 1.58 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) = -0.514284713550E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000168250 0.000019736 -0.000291682 2 6 0.000264944 0.000097147 -0.000146552 3 6 -0.000188551 -0.000288904 0.000058909 4 8 0.000002407 -0.000024614 0.000007320 5 8 -0.000294650 0.000090911 0.000320974 6 6 0.000243406 -0.000900619 0.000322136 7 1 -0.000034061 0.000077737 0.000024529 8 6 -0.000507803 0.000975628 -0.000131677 9 1 0.000136102 0.000091469 -0.000046641 10 6 0.000160472 -0.000937450 0.001414575 11 1 -0.000056576 0.000040863 -0.000085858 12 6 0.000816394 0.000548437 0.001423134 13 1 -0.000050211 0.000056201 -0.000218963 14 6 0.000256803 -0.000112516 0.000012569 15 1 -0.000040964 -0.000048110 -0.000173936 16 1 0.000182441 -0.000041197 0.000006045 17 6 0.000012173 0.000143302 0.000001162 18 1 0.000026442 0.000213616 0.000226166 19 1 -0.000080131 -0.000104799 0.000023991 20 6 -0.000463206 0.000583212 -0.001305793 21 1 -0.000015558 -0.000042610 -0.000077297 22 6 -0.000593962 -0.000431531 -0.001193131 23 1 0.000055836 -0.000005910 -0.000169980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423134 RMS 0.000438787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552368 RMS 0.000208875 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08018 0.00059 0.00447 0.00764 0.00963 Eigenvalues --- 0.01108 0.01361 0.01527 0.01891 0.02156 Eigenvalues --- 0.02317 0.02855 0.03066 0.03196 0.03345 Eigenvalues --- 0.03486 0.03667 0.03690 0.03745 0.04029 Eigenvalues --- 0.04221 0.04357 0.04660 0.04727 0.05419 Eigenvalues --- 0.05848 0.06784 0.07000 0.07231 0.07296 Eigenvalues --- 0.08430 0.09823 0.10157 0.10180 0.10684 Eigenvalues --- 0.13726 0.15332 0.16932 0.17237 0.23236 Eigenvalues --- 0.27982 0.29279 0.30026 0.30293 0.31808 Eigenvalues --- 0.32352 0.32414 0.32485 0.33569 0.34121 Eigenvalues --- 0.34260 0.36256 0.36446 0.36877 0.38040 Eigenvalues --- 0.38445 0.41500 0.41656 0.50545 0.59386 Eigenvalues --- 0.70845 1.18841 1.19668 Eigenvectors required to have negative eigenvalues: R9 R11 D18 D20 D73 1 0.57480 0.56459 -0.13542 0.13175 0.12802 D57 D9 D6 D11 D72 1 -0.12641 0.12519 0.12411 -0.12358 0.12233 RFO step: Lambda0=9.829721145D-07 Lambda=-2.73879881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04510400 RMS(Int)= 0.00114795 Iteration 2 RMS(Cart)= 0.00145505 RMS(Int)= 0.00028355 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00028355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66295 -0.00024 0.00000 -0.00005 0.00010 2.66305 R2 2.66275 -0.00023 0.00000 0.00033 0.00046 2.66321 R3 2.30655 -0.00012 0.00000 -0.00006 -0.00006 2.30648 R4 2.81364 0.00007 0.00000 0.00050 0.00047 2.81410 R5 2.30661 -0.00002 0.00000 -0.00034 -0.00034 2.30627 R6 2.81422 -0.00012 0.00000 0.00031 0.00024 2.81446 R7 2.06491 0.00004 0.00000 0.00068 0.00068 2.06559 R8 2.66288 -0.00092 0.00000 -0.00880 -0.00911 2.65377 R9 4.08502 -0.00005 0.00000 0.00488 0.00483 4.08985 R10 2.06546 -0.00007 0.00000 -0.00028 -0.00028 2.06519 R11 4.09564 -0.00017 0.00000 0.00089 0.00085 4.09649 R12 2.08274 0.00004 0.00000 0.00099 0.00099 2.08373 R13 2.81680 -0.00032 0.00000 -0.00341 -0.00346 2.81333 R14 2.63547 -0.00153 0.00000 -0.00792 -0.00788 2.62759 R15 2.08322 -0.00004 0.00000 0.00030 0.00030 2.08352 R16 2.81642 -0.00018 0.00000 0.00070 0.00076 2.81717 R17 2.63434 -0.00155 0.00000 -0.01202 -0.01194 2.62241 R18 2.12846 -0.00005 0.00000 -0.00070 -0.00070 2.12776 R19 2.12058 -0.00002 0.00000 0.00119 0.00119 2.12177 R20 2.87849 -0.00046 0.00000 -0.00103 -0.00102 2.87747 R21 2.12773 -0.00003 0.00000 0.00089 0.00089 2.12862 R22 2.12170 0.00000 0.00000 -0.00101 -0.00101 2.12069 R23 2.07985 -0.00009 0.00000 0.00015 0.00015 2.08001 R24 2.64038 -0.00004 0.00000 0.00405 0.00419 2.64457 R25 2.08003 -0.00010 0.00000 0.00000 0.00000 2.08003 A1 1.88456 -0.00025 0.00000 -0.00096 -0.00098 1.88358 A2 2.02814 -0.00003 0.00000 0.00086 0.00092 2.02906 A3 1.90273 0.00006 0.00000 -0.00096 -0.00114 1.90159 A4 2.35216 -0.00003 0.00000 0.00030 0.00036 2.35252 A5 2.02873 -0.00008 0.00000 -0.00004 0.00007 2.02879 A6 1.90238 0.00013 0.00000 -0.00036 -0.00057 1.90181 A7 2.35206 -0.00004 0.00000 0.00038 0.00049 2.35254 A8 2.10708 -0.00005 0.00000 -0.00649 -0.00647 2.10061 A9 1.86755 0.00005 0.00000 0.00090 0.00099 1.86855 A10 1.72808 0.00003 0.00000 0.02286 0.02323 1.75131 A11 2.20055 0.00002 0.00000 0.00189 0.00179 2.20234 A12 1.55061 -0.00001 0.00000 -0.00477 -0.00450 1.54611 A13 1.88445 -0.00004 0.00000 -0.00904 -0.00973 1.87472 A14 1.86732 0.00001 0.00000 0.00181 0.00191 1.86923 A15 2.10185 -0.00004 0.00000 0.00409 0.00408 2.10593 A16 1.76289 -0.00014 0.00000 -0.02749 -0.02708 1.73581 A17 2.20325 0.00005 0.00000 -0.00134 -0.00143 2.20182 A18 1.86962 0.00003 0.00000 0.01077 0.01010 1.87971 A19 1.53940 0.00004 0.00000 0.00521 0.00543 1.54483 A20 1.70862 -0.00001 0.00000 0.00324 0.00338 1.71199 A21 1.66221 0.00002 0.00000 -0.01115 -0.01147 1.65075 A22 1.69245 -0.00008 0.00000 -0.00751 -0.00734 1.68511 A23 2.03268 -0.00008 0.00000 -0.00377 -0.00343 2.02925 A24 2.09384 0.00006 0.00000 -0.00452 -0.00448 2.08936 A25 2.08618 0.00005 0.00000 0.01451 0.01402 2.10020 A26 1.71420 0.00000 0.00000 -0.00840 -0.00823 1.70597 A27 1.64939 0.00000 0.00000 0.00913 0.00887 1.65826 A28 1.68468 -0.00003 0.00000 0.00308 0.00316 1.68783 A29 2.02905 -0.00012 0.00000 -0.00422 -0.00386 2.02519 A30 2.09053 0.00016 0.00000 0.00900 0.00908 2.09961 A31 2.09906 -0.00003 0.00000 -0.00637 -0.00680 2.09226 A32 1.87218 0.00009 0.00000 0.00546 0.00598 1.87815 A33 1.92383 0.00001 0.00000 -0.00319 -0.00272 1.92111 A34 1.98101 -0.00010 0.00000 0.00043 -0.00120 1.97981 A35 1.85885 0.00000 0.00000 -0.00299 -0.00323 1.85561 A36 1.90433 -0.00007 0.00000 0.00154 0.00204 1.90637 A37 1.91899 0.00008 0.00000 -0.00125 -0.00080 1.91818 A38 1.98227 -0.00005 0.00000 0.00137 -0.00017 1.98210 A39 1.87829 0.00009 0.00000 -0.00536 -0.00497 1.87332 A40 1.92001 -0.00007 0.00000 0.00169 0.00220 1.92221 A41 1.90563 -0.00010 0.00000 -0.00441 -0.00390 1.90173 A42 1.91735 0.00008 0.00000 0.00449 0.00486 1.92222 A43 1.85555 0.00004 0.00000 0.00200 0.00178 1.85733 A44 2.10779 -0.00006 0.00000 -0.00004 0.00013 2.10793 A45 2.06191 0.00010 0.00000 0.00271 0.00231 2.06422 A46 2.10109 -0.00005 0.00000 -0.00379 -0.00359 2.09750 A47 2.06407 0.00009 0.00000 -0.00272 -0.00307 2.06100 A48 2.10690 -0.00013 0.00000 0.00334 0.00351 2.11041 A49 2.09984 0.00004 0.00000 -0.00001 0.00016 2.10000 D1 3.10624 0.00020 0.00000 0.02827 0.02844 3.13468 D2 -0.01935 0.00013 0.00000 0.01745 0.01757 -0.00178 D3 -3.11559 -0.00008 0.00000 -0.01961 -0.01977 -3.13535 D4 0.01984 -0.00009 0.00000 -0.02156 -0.02167 -0.00183 D5 0.01139 -0.00012 0.00000 -0.00641 -0.00649 0.00489 D6 2.69349 -0.00005 0.00000 0.00183 0.00182 2.69531 D7 -1.94167 -0.00010 0.00000 -0.00763 -0.00722 -1.94889 D8 -3.10999 -0.00021 0.00000 -0.02009 -0.02023 -3.13022 D9 -0.42789 -0.00014 0.00000 -0.01185 -0.01192 -0.43980 D10 1.22014 -0.00019 0.00000 -0.02130 -0.02096 1.19918 D11 -2.69917 -0.00002 0.00000 0.02394 0.02394 -2.67523 D12 -0.01271 0.00001 0.00000 0.01755 0.01763 0.00492 D13 1.94267 -0.00001 0.00000 0.01700 0.01660 1.95927 D14 0.43463 -0.00003 0.00000 0.02147 0.02153 0.45616 D15 3.12109 0.00000 0.00000 0.01508 0.01522 3.13631 D16 -1.20672 -0.00002 0.00000 0.01453 0.01420 -1.19252 D17 0.00078 0.00007 0.00000 -0.00659 -0.00659 -0.00581 D18 -2.64685 0.00003 0.00000 -0.01737 -0.01745 -2.66430 D19 1.87942 -0.00008 0.00000 -0.03230 -0.03212 1.84730 D20 2.65585 0.00008 0.00000 -0.01626 -0.01618 2.63967 D21 0.00822 0.00004 0.00000 -0.02704 -0.02704 -0.01883 D22 -1.74869 -0.00007 0.00000 -0.04197 -0.04172 -1.79041 D23 -1.84485 0.00003 0.00000 -0.02906 -0.02919 -1.87404 D24 1.79071 -0.00001 0.00000 -0.03984 -0.04006 1.75065 D25 0.03380 -0.00011 0.00000 -0.05477 -0.05473 -0.02093 D26 1.15689 0.00000 0.00000 0.03334 0.03347 1.19037 D27 -3.07242 -0.00008 0.00000 0.02777 0.02821 -3.04421 D28 -0.96663 -0.00004 0.00000 0.03908 0.03909 -0.92754 D29 -0.95402 0.00005 0.00000 0.03912 0.03914 -0.91488 D30 1.09985 -0.00003 0.00000 0.03354 0.03387 1.13372 D31 -3.07755 0.00001 0.00000 0.04485 0.04476 -3.03279 D32 3.09886 0.00005 0.00000 0.04102 0.04108 3.13994 D33 -1.13046 -0.00003 0.00000 0.03544 0.03581 -1.09465 D34 0.97533 0.00001 0.00000 0.04675 0.04670 1.02203 D35 -1.20140 -0.00002 0.00000 0.02980 0.02967 -1.17173 D36 3.03330 0.00009 0.00000 0.03364 0.03321 3.06651 D37 0.91811 0.00013 0.00000 0.03798 0.03797 0.95608 D38 3.13048 0.00001 0.00000 0.03548 0.03544 -3.11727 D39 1.08199 0.00013 0.00000 0.03932 0.03898 1.12097 D40 -1.03320 0.00016 0.00000 0.04366 0.04375 -0.98945 D41 0.90467 -0.00007 0.00000 0.03289 0.03287 0.93754 D42 -1.14382 0.00005 0.00000 0.03673 0.03641 -1.10741 D43 3.02417 0.00009 0.00000 0.04107 0.04118 3.06535 D44 -3.02285 0.00000 0.00000 0.07397 0.07370 -2.94915 D45 -1.00581 0.00005 0.00000 0.07179 0.07176 -0.93405 D46 1.15547 0.00008 0.00000 0.06801 0.06774 1.22321 D47 -1.25096 -0.00002 0.00000 0.07103 0.07088 -1.18008 D48 0.76608 0.00003 0.00000 0.06886 0.06894 0.83503 D49 2.92736 0.00006 0.00000 0.06507 0.06492 2.99229 D50 1.49635 0.00006 0.00000 0.08641 0.08644 1.58279 D51 -2.76979 0.00011 0.00000 0.08424 0.08451 -2.68528 D52 -0.60851 0.00015 0.00000 0.08045 0.08049 -0.52803 D53 1.82230 -0.00003 0.00000 -0.00596 -0.00570 1.81661 D54 -1.15136 0.00000 0.00000 0.00192 0.00217 -1.14918 D55 0.01916 0.00002 0.00000 -0.00393 -0.00400 0.01516 D56 -2.95450 0.00005 0.00000 0.00394 0.00387 -2.95064 D57 -2.71423 -0.00004 0.00000 -0.02024 -0.02054 -2.73476 D58 0.59530 -0.00001 0.00000 -0.01236 -0.01267 0.58263 D59 -1.23312 0.00003 0.00000 0.06565 0.06589 -1.16723 D60 2.93854 0.00012 0.00000 0.07410 0.07436 3.01290 D61 0.92400 0.00006 0.00000 0.07382 0.07386 0.99786 D62 -3.00395 0.00005 0.00000 0.07116 0.07130 -2.93264 D63 1.16771 0.00014 0.00000 0.07961 0.07977 1.24748 D64 -0.84682 0.00008 0.00000 0.07933 0.07927 -0.76756 D65 0.51657 -0.00001 0.00000 0.07362 0.07365 0.59022 D66 -1.59496 0.00008 0.00000 0.08207 0.08211 -1.51285 D67 2.67369 0.00001 0.00000 0.08179 0.08161 2.75530 D68 1.14909 0.00002 0.00000 0.00538 0.00519 1.15428 D69 -1.82467 0.00003 0.00000 0.00134 0.00111 -1.82356 D70 2.95318 0.00004 0.00000 -0.00036 -0.00027 2.95291 D71 -0.02058 0.00005 0.00000 -0.00440 -0.00435 -0.02493 D72 -0.58062 0.00005 0.00000 -0.00591 -0.00570 -0.58631 D73 2.72881 0.00006 0.00000 -0.00995 -0.00978 2.71903 D74 0.06115 -0.00011 0.00000 -0.10298 -0.10289 -0.04173 D75 2.15727 -0.00009 0.00000 -0.11202 -0.11204 2.04523 D76 -2.09742 -0.00005 0.00000 -0.10961 -0.10940 -2.20682 D77 -2.02547 -0.00011 0.00000 -0.11125 -0.11112 -2.13659 D78 0.07065 -0.00009 0.00000 -0.12029 -0.12028 -0.04963 D79 2.09915 -0.00005 0.00000 -0.11788 -0.11763 1.98151 D80 2.22507 -0.00011 0.00000 -0.10782 -0.10794 2.11712 D81 -1.96200 -0.00009 0.00000 -0.11686 -0.11710 -2.07910 D82 0.06650 -0.00005 0.00000 -0.11445 -0.11446 -0.04796 D83 0.01115 -0.00003 0.00000 -0.02244 -0.02248 -0.01132 D84 2.98562 -0.00006 0.00000 -0.01808 -0.01808 2.96753 D85 -2.96318 0.00000 0.00000 -0.01496 -0.01502 -2.97820 D86 0.01129 -0.00002 0.00000 -0.01061 -0.01063 0.00066 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.207302 0.001800 NO RMS Displacement 0.045076 0.001200 NO Predicted change in Energy=-1.726573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.088801 0.016871 0.313254 2 6 0 1.422525 -1.121386 -0.183099 3 6 0 1.392777 1.157038 -0.135886 4 8 0 1.848927 2.236602 0.204559 5 8 0 1.907064 -2.202108 0.111814 6 6 0 0.230337 0.721539 -0.958830 7 1 0 -0.172546 1.376217 -1.735924 8 6 0 0.246006 -0.682468 -0.983570 9 1 0 -0.157333 -1.317897 -1.775952 10 6 0 -1.403353 1.328525 0.324382 11 1 0 -1.273681 2.419880 0.234957 12 6 0 -1.346183 -1.382243 0.310441 13 1 0 -1.169716 -2.464059 0.191465 14 6 0 -2.458750 0.718218 -0.530045 15 1 0 -3.455012 1.085304 -0.155206 16 1 0 -2.362524 1.089303 -1.585364 17 6 0 -2.446529 -0.804326 -0.512778 18 1 0 -3.418815 -1.173257 -0.079916 19 1 0 -2.394731 -1.202137 -1.560842 20 6 0 -0.959171 0.673112 1.467414 21 1 0 -0.491647 1.232867 2.291804 22 6 0 -0.923031 -0.725832 1.457536 23 1 0 -0.428104 -1.274694 2.273227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409226 0.000000 3 C 1.409311 2.279107 0.000000 4 O 2.235299 3.407078 1.220424 0.000000 5 O 2.235503 1.220538 3.407302 4.440060 0.000000 6 C 2.359798 2.327970 1.489350 2.503742 3.536299 7 H 3.340755 3.345674 2.249089 2.931227 4.532475 8 C 2.359390 1.489160 2.327538 3.535813 2.503655 9 H 3.345371 2.252054 3.349323 4.536736 2.933807 10 C 3.730376 3.774280 2.838944 3.378801 4.844525 11 H 4.133627 4.470443 2.973600 3.128130 5.612048 12 C 3.708995 2.824424 3.761524 4.828662 3.360841 13 H 4.097289 2.943260 4.448131 5.586465 3.088938 14 C 4.677955 4.309154 3.896433 4.626145 5.291562 15 H 5.665233 5.353561 4.848358 5.439365 6.295255 16 H 4.956728 4.602182 4.025899 4.717673 5.651830 17 C 4.682511 3.895997 4.327733 5.311569 4.614941 18 H 5.648436 4.842717 5.346478 6.281495 5.427733 19 H 5.010018 4.059081 4.684168 5.740227 4.722622 20 C 3.324586 3.408356 2.887285 3.453219 4.280169 21 H 3.471602 3.915572 3.074164 3.292774 4.722841 22 C 3.306376 2.889598 3.383365 4.246142 3.464073 23 H 3.441575 3.079264 3.877209 4.668346 3.314334 6 7 8 9 10 6 C 0.000000 7 H 1.093066 0.000000 8 C 1.404312 2.231458 0.000000 9 H 2.230981 2.694455 1.092851 0.000000 10 C 2.164258 2.400421 2.911223 3.601045 0.000000 11 H 2.563505 2.487188 3.663170 4.388732 1.102664 12 C 2.919309 3.629619 2.167768 2.402196 2.711406 13 H 3.664882 4.410997 2.561063 2.491854 3.802097 14 C 2.723061 2.667177 3.079499 3.315807 1.488752 15 H 3.789451 3.654844 4.184344 4.390545 2.120958 16 H 2.692717 2.213818 3.210258 3.270138 2.150434 17 C 3.113333 3.379623 2.736099 2.664542 2.517559 18 H 4.204647 4.447521 3.806360 3.678957 3.237971 19 H 3.309672 3.408323 2.752597 2.250694 3.307741 20 C 2.702580 3.372612 3.049159 3.889279 1.390463 21 H 3.368878 4.042890 3.865322 4.812983 2.170508 22 C 3.043677 3.896155 2.706940 3.375246 2.394813 23 H 3.855475 4.813100 3.378147 4.058452 3.394975 11 12 13 14 15 11 H 0.000000 12 C 3.803562 0.000000 13 H 4.885238 1.102553 0.000000 14 C 2.210264 2.521142 3.508429 0.000000 15 H 2.586798 3.279142 4.235650 1.125964 0.000000 16 H 2.503914 3.276517 4.148047 1.122792 1.799694 17 C 3.511436 1.490784 2.209281 1.522691 2.171542 18 H 4.196591 2.119400 2.607348 2.168414 2.260106 19 H 4.195313 2.152578 2.482678 2.180460 2.886589 20 C 2.160802 2.390156 3.393260 2.498123 3.005332 21 H 2.500238 3.390402 4.305631 3.478101 3.845927 22 C 3.393104 1.387718 2.164537 2.897274 3.506006 23 H 4.303419 2.169554 2.509643 3.994191 4.541921 16 17 18 19 20 16 H 0.000000 17 C 2.177918 0.000000 18 H 2.915700 1.126419 0.000000 19 H 2.291797 1.122219 1.800756 0.000000 20 C 3.385568 2.883786 3.442842 3.840277 0.000000 21 H 4.307345 3.979623 4.470213 4.939013 1.100691 22 C 3.824408 2.491856 2.965281 3.391663 1.399446 23 H 4.921299 3.472335 3.806826 4.309637 2.173779 21 22 23 21 H 0.000000 22 C 2.172233 0.000000 23 H 2.508435 1.100706 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 -2.158809 0.005425 0.212268 2 6 0 -1.464223 1.142125 -0.247495 3 6 0 -1.469097 -1.136967 -0.240938 4 8 0 -1.949056 -2.215395 0.069008 5 8 0 -1.939727 2.224635 0.055463 6 6 0 -0.281078 -0.704526 -1.028192 7 1 0 0.130568 -1.351294 -1.807314 8 6 0 -0.275518 0.699775 -1.027817 9 1 0 0.155908 1.343028 -1.798805 10 6 0 1.312433 -1.358878 0.281983 11 1 0 1.168907 -2.446384 0.169738 12 6 0 1.295455 1.352263 0.315880 13 1 0 1.137793 2.438569 0.212420 14 6 0 2.396771 -0.749499 -0.536094 15 1 0 3.378303 -1.138218 -0.144576 16 1 0 2.320310 -1.100254 -1.599948 17 6 0 2.406518 0.772508 -0.491500 18 1 0 3.373516 1.118936 -0.029198 19 1 0 2.385593 1.189638 -1.533104 20 6 0 0.850783 -0.717260 1.425920 21 1 0 0.355547 -1.284458 2.228759 22 6 0 0.835452 0.682025 1.440575 23 1 0 0.329322 1.223711 2.254185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586785 0.8590283 0.6514497 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 468.7435573063 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005808 0.000491 0.003218 Ang= -0.76 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) = -0.514409051606E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.000261022 0.000066583 0.000155912 2 6 -0.000013398 -0.000108733 0.000461045 3 6 0.000556574 -0.000030756 0.000269037 4 8 0.000116661 0.000020601 -0.000070646 5 8 0.000124115 0.000115986 -0.000189726 6 6 0.001333666 0.001754355 -0.001550145 7 1 -0.000423591 0.000229896 0.000303268 8 6 0.001283932 -0.001749717 -0.001530674 9 1 -0.000155431 -0.000246196 0.000208996 10 6 -0.000692262 0.002281320 0.001419127 11 1 -0.000101013 0.000052477 -0.000316489 12 6 -0.002881471 -0.003132190 -0.002390827 13 1 0.000151142 -0.000033965 0.000305422 14 6 -0.000434785 -0.000487179 -0.001021820 15 1 -0.000022955 -0.000211144 0.000190076 16 1 -0.000111667 0.000054196 0.000025098 17 6 -0.000283969 -0.000176882 -0.000099406 18 1 0.000075050 -0.000168961 -0.000052878 19 1 0.000169098 0.000309575 -0.000069479 20 6 0.000787574 -0.000439046 0.000915766 21 1 -0.000050086 0.000054914 0.000027786 22 6 0.000572555 0.001696542 0.003089065 23 1 0.000261282 0.000148325 -0.000078509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132190 RMS 0.000960597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003732607 RMS 0.000453715 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08050 0.00090 0.00394 0.00809 0.00976 Eigenvalues --- 0.01128 0.01315 0.01554 0.01894 0.02152 Eigenvalues --- 0.02332 0.02842 0.03070 0.03236 0.03372 Eigenvalues --- 0.03501 0.03668 0.03687 0.03743 0.04037 Eigenvalues --- 0.04187 0.04323 0.04653 0.04712 0.05416 Eigenvalues --- 0.05881 0.06784 0.06962 0.07220 0.07275 Eigenvalues --- 0.08441 0.09813 0.10145 0.10188 0.10689 Eigenvalues --- 0.13724 0.15331 0.16939 0.17239 0.23293 Eigenvalues --- 0.27987 0.29300 0.30029 0.30323 0.31812 Eigenvalues --- 0.32352 0.32415 0.32490 0.33572 0.34120 Eigenvalues --- 0.34283 0.36272 0.36472 0.36879 0.38036 Eigenvalues --- 0.38460 0.41510 0.41677 0.50586 0.59403 Eigenvalues --- 0.70832 1.18842 1.19666 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D73 1 -0.58969 -0.56075 0.13344 -0.12580 -0.12521 D57 D72 D6 D9 D65 1 0.12367 -0.12205 -0.12082 -0.12018 0.11697 RFO step: Lambda0=3.277305231D-05 Lambda=-1.67317990D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286903 RMS(Int)= 0.00011320 Iteration 2 RMS(Cart)= 0.00013393 RMS(Int)= 0.00002812 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66305 0.00022 0.00000 -0.00035 -0.00033 2.66272 R2 2.66321 0.00006 0.00000 -0.00099 -0.00098 2.66223 R3 2.30648 -0.00010 0.00000 0.00008 0.00008 2.30656 R4 2.81410 0.00018 0.00000 -0.00039 -0.00039 2.81372 R5 2.30627 0.00004 0.00000 0.00026 0.00026 2.30653 R6 2.81446 0.00044 0.00000 0.00048 0.00047 2.81494 R7 2.06559 0.00008 0.00000 -0.00011 -0.00011 2.06549 R8 2.65377 0.00218 0.00000 0.00858 0.00857 2.66233 R9 4.08985 0.00167 0.00000 -0.00759 -0.00759 4.08227 R10 2.06519 0.00005 0.00000 -0.00013 -0.00013 2.06506 R11 4.09649 0.00164 0.00000 -0.00582 -0.00582 4.09067 R12 2.08373 0.00007 0.00000 -0.00041 -0.00041 2.08332 R13 2.81333 0.00158 0.00000 0.00530 0.00529 2.81862 R14 2.62759 0.00129 0.00000 0.00349 0.00349 2.63108 R15 2.08352 0.00002 0.00000 -0.00055 -0.00055 2.08298 R16 2.81717 0.00024 0.00000 -0.00159 -0.00157 2.81560 R17 2.62241 0.00373 0.00000 0.01275 0.01274 2.63515 R18 2.12776 0.00001 0.00000 0.00011 0.00011 2.12787 R19 2.12177 -0.00002 0.00000 -0.00062 -0.00062 2.12115 R20 2.87747 0.00068 0.00000 0.00037 0.00037 2.87784 R21 2.12862 -0.00003 0.00000 -0.00049 -0.00049 2.12813 R22 2.12069 -0.00004 0.00000 0.00031 0.00031 2.12099 R23 2.08001 0.00003 0.00000 -0.00007 -0.00007 2.07994 R24 2.64457 0.00022 0.00000 -0.00344 -0.00345 2.64112 R25 2.08003 -0.00001 0.00000 -0.00034 -0.00034 2.07970 A1 1.88358 0.00051 0.00000 0.00075 0.00072 1.88431 A2 2.02906 -0.00009 0.00000 -0.00080 -0.00079 2.02827 A3 1.90159 0.00007 0.00000 0.00116 0.00113 1.90272 A4 2.35252 0.00002 0.00000 -0.00038 -0.00037 2.35215 A5 2.02879 0.00000 0.00000 -0.00028 -0.00026 2.02854 A6 1.90181 -0.00009 0.00000 0.00128 0.00124 1.90305 A7 2.35254 0.00009 0.00000 -0.00101 -0.00099 2.35156 A8 2.10061 0.00015 0.00000 0.00266 0.00266 2.10327 A9 1.86855 -0.00017 0.00000 -0.00183 -0.00183 1.86672 A10 1.75131 0.00009 0.00000 -0.00172 -0.00169 1.74962 A11 2.20234 0.00005 0.00000 -0.00160 -0.00161 2.20074 A12 1.54611 -0.00008 0.00000 0.00139 0.00141 1.54752 A13 1.87472 -0.00003 0.00000 0.00196 0.00193 1.87665 A14 1.86923 -0.00032 0.00000 -0.00132 -0.00133 1.86790 A15 2.10593 0.00012 0.00000 -0.00151 -0.00151 2.10442 A16 1.73581 0.00035 0.00000 0.00537 0.00540 1.74121 A17 2.20182 0.00025 0.00000 0.00068 0.00068 2.20250 A18 1.87971 -0.00007 0.00000 -0.00098 -0.00102 1.87869 A19 1.54483 -0.00029 0.00000 0.00033 0.00034 1.54518 A20 1.71199 0.00000 0.00000 0.00111 0.00111 1.71311 A21 1.65075 -0.00043 0.00000 0.00407 0.00403 1.65477 A22 1.68511 0.00034 0.00000 0.00375 0.00379 1.68890 A23 2.02925 0.00017 0.00000 -0.00362 -0.00358 2.02567 A24 2.08936 0.00004 0.00000 0.00668 0.00665 2.09600 A25 2.10020 -0.00018 0.00000 -0.00656 -0.00661 2.09359 A26 1.70597 -0.00003 0.00000 0.00465 0.00467 1.71065 A27 1.65826 -0.00004 0.00000 -0.00322 -0.00323 1.65503 A28 1.68783 -0.00005 0.00000 0.00153 0.00153 1.68937 A29 2.02519 0.00034 0.00000 0.00613 0.00616 2.03135 A30 2.09961 0.00001 0.00000 -0.00627 -0.00627 2.09335 A31 2.09226 -0.00030 0.00000 -0.00097 -0.00100 2.09126 A32 1.87815 -0.00013 0.00000 -0.00201 -0.00195 1.87621 A33 1.92111 -0.00008 0.00000 -0.00148 -0.00144 1.91967 A34 1.97981 0.00043 0.00000 0.00346 0.00330 1.98311 A35 1.85561 0.00010 0.00000 0.00231 0.00228 1.85790 A36 1.90637 -0.00024 0.00000 -0.00315 -0.00308 1.90329 A37 1.91818 -0.00011 0.00000 0.00072 0.00076 1.91894 A38 1.98210 0.00010 0.00000 -0.00057 -0.00070 1.98140 A39 1.87332 -0.00009 0.00000 0.00128 0.00131 1.87463 A40 1.92221 0.00004 0.00000 0.00015 0.00019 1.92240 A41 1.90173 0.00000 0.00000 0.00222 0.00227 1.90400 A42 1.92222 -0.00011 0.00000 -0.00354 -0.00351 1.91870 A43 1.85733 0.00006 0.00000 0.00073 0.00071 1.85804 A44 2.10793 -0.00010 0.00000 -0.00076 -0.00076 2.10717 A45 2.06422 0.00008 0.00000 -0.00093 -0.00097 2.06324 A46 2.09750 0.00003 0.00000 0.00284 0.00285 2.10035 A47 2.06100 -0.00001 0.00000 0.00247 0.00243 2.06342 A48 2.11041 0.00013 0.00000 -0.00341 -0.00339 2.10702 A49 2.10000 -0.00014 0.00000 0.00002 0.00003 2.10003 D1 3.13468 -0.00009 0.00000 -0.01354 -0.01353 3.12116 D2 -0.00178 -0.00002 0.00000 -0.00980 -0.00979 -0.01157 D3 -3.13535 0.00002 0.00000 0.01362 0.01362 -3.12173 D4 -0.00183 0.00007 0.00000 0.01304 0.01304 0.01121 D5 0.00489 -0.00004 0.00000 0.00261 0.00260 0.00749 D6 2.69531 0.00010 0.00000 -0.00139 -0.00139 2.69392 D7 -1.94889 -0.00001 0.00000 0.00194 0.00196 -1.94693 D8 -3.13022 0.00005 0.00000 0.00734 0.00732 -3.12290 D9 -0.43980 0.00018 0.00000 0.00333 0.00333 -0.43647 D10 1.19918 0.00008 0.00000 0.00666 0.00669 1.20586 D11 -2.67523 -0.00015 0.00000 -0.00935 -0.00935 -2.68458 D12 0.00492 -0.00010 0.00000 -0.01144 -0.01144 -0.00651 D13 1.95927 -0.00015 0.00000 -0.01057 -0.01060 1.94867 D14 0.45616 -0.00008 0.00000 -0.01008 -0.01007 0.44609 D15 3.13631 -0.00003 0.00000 -0.01217 -0.01216 3.12415 D16 -1.19252 -0.00008 0.00000 -0.01130 -0.01132 -1.20385 D17 -0.00581 0.00008 0.00000 0.00523 0.00523 -0.00058 D18 -2.66430 -0.00001 0.00000 0.01029 0.01029 -2.65402 D19 1.84730 0.00031 0.00000 0.01032 0.01034 1.85764 D20 2.63967 0.00017 0.00000 0.00443 0.00444 2.64411 D21 -0.01883 0.00008 0.00000 0.00950 0.00950 -0.00933 D22 -1.79041 0.00041 0.00000 0.00953 0.00955 -1.78085 D23 -1.87404 0.00006 0.00000 0.00712 0.00711 -1.86693 D24 1.75065 -0.00003 0.00000 0.01218 0.01217 1.76282 D25 -0.02093 0.00029 0.00000 0.01221 0.01222 -0.00871 D26 1.19037 0.00031 0.00000 0.00032 0.00033 1.19070 D27 -3.04421 0.00039 0.00000 -0.00238 -0.00233 -3.04655 D28 -0.92754 0.00018 0.00000 -0.00771 -0.00770 -0.93524 D29 -0.91488 0.00016 0.00000 -0.00252 -0.00252 -0.91740 D30 1.13372 0.00024 0.00000 -0.00522 -0.00519 1.12853 D31 -3.03279 0.00003 0.00000 -0.01056 -0.01056 -3.04334 D32 3.13994 0.00015 0.00000 -0.00175 -0.00175 3.13819 D33 -1.09465 0.00023 0.00000 -0.00445 -0.00441 -1.09906 D34 1.02203 0.00002 0.00000 -0.00979 -0.00978 1.01225 D35 -1.17173 -0.00002 0.00000 -0.00010 -0.00011 -1.17184 D36 3.06651 -0.00036 0.00000 -0.00652 -0.00656 3.05995 D37 0.95608 -0.00003 0.00000 -0.00518 -0.00518 0.95090 D38 -3.11727 0.00021 0.00000 -0.00055 -0.00056 -3.11783 D39 1.12097 -0.00013 0.00000 -0.00697 -0.00700 1.11397 D40 -0.98945 0.00020 0.00000 -0.00563 -0.00563 -0.99508 D41 0.93754 0.00007 0.00000 -0.00120 -0.00120 0.93634 D42 -1.10741 -0.00026 0.00000 -0.00762 -0.00764 -1.11505 D43 3.06535 0.00006 0.00000 -0.00628 -0.00627 3.05908 D44 -2.94915 0.00000 0.00000 -0.02381 -0.02383 -2.97298 D45 -0.93405 0.00001 0.00000 -0.02296 -0.02295 -0.95700 D46 1.22321 0.00011 0.00000 -0.02063 -0.02066 1.20255 D47 -1.18008 -0.00020 0.00000 -0.02110 -0.02114 -1.20122 D48 0.83503 -0.00019 0.00000 -0.02025 -0.02026 0.81476 D49 2.99229 -0.00008 0.00000 -0.01792 -0.01797 2.97431 D50 1.58279 -0.00011 0.00000 -0.02945 -0.02944 1.55336 D51 -2.68528 -0.00010 0.00000 -0.02860 -0.02856 -2.71385 D52 -0.52803 0.00000 0.00000 -0.02627 -0.02627 -0.55430 D53 1.81661 0.00015 0.00000 0.00490 0.00493 1.82154 D54 -1.14918 0.00000 0.00000 -0.00275 -0.00272 -1.15190 D55 0.01516 -0.00007 0.00000 -0.00039 -0.00044 0.01472 D56 -2.95064 -0.00022 0.00000 -0.00803 -0.00808 -2.95872 D57 -2.73476 -0.00018 0.00000 0.01059 0.01055 -2.72422 D58 0.58263 -0.00033 0.00000 0.00295 0.00290 0.58553 D59 -1.16723 -0.00011 0.00000 -0.01905 -0.01902 -1.18625 D60 3.01290 -0.00010 0.00000 -0.02237 -0.02234 2.99055 D61 0.99786 -0.00015 0.00000 -0.02402 -0.02401 0.97384 D62 -2.93264 -0.00012 0.00000 -0.02378 -0.02377 -2.95641 D63 1.24748 -0.00011 0.00000 -0.02709 -0.02709 1.22039 D64 -0.76756 -0.00016 0.00000 -0.02875 -0.02876 -0.79632 D65 0.59022 -0.00025 0.00000 -0.01939 -0.01937 0.57085 D66 -1.51285 -0.00024 0.00000 -0.02270 -0.02268 -1.53553 D67 2.75530 -0.00029 0.00000 -0.02436 -0.02436 2.73094 D68 1.15428 -0.00009 0.00000 -0.00747 -0.00747 1.14681 D69 -1.82356 0.00007 0.00000 -0.00114 -0.00117 -1.82472 D70 2.95291 -0.00015 0.00000 -0.00260 -0.00259 2.95032 D71 -0.02493 0.00000 0.00000 0.00373 0.00371 -0.02122 D72 -0.58631 0.00005 0.00000 -0.00441 -0.00438 -0.59069 D73 2.71903 0.00021 0.00000 0.00192 0.00192 2.72095 D74 -0.04173 -0.00002 0.00000 0.03077 0.03079 -0.01094 D75 2.04523 -0.00008 0.00000 0.03357 0.03358 2.07881 D76 -2.20682 -0.00007 0.00000 0.03374 0.03377 -2.17305 D77 -2.13659 0.00003 0.00000 0.03327 0.03328 -2.10330 D78 -0.04963 -0.00003 0.00000 0.03607 0.03607 -0.01355 D79 1.98151 -0.00002 0.00000 0.03624 0.03626 2.01777 D80 2.11712 0.00010 0.00000 0.03189 0.03188 2.14900 D81 -2.07910 0.00004 0.00000 0.03469 0.03467 -2.04443 D82 -0.04796 0.00006 0.00000 0.03486 0.03486 -0.01310 D83 -0.01132 0.00008 0.00000 0.01060 0.01058 -0.00074 D84 2.96753 -0.00005 0.00000 0.00398 0.00397 2.97150 D85 -2.97820 -0.00005 0.00000 0.00338 0.00334 -2.97486 D86 0.00066 -0.00018 0.00000 -0.00325 -0.00327 -0.00262 Item Value Threshold Converged? Maximum Force 0.003733 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.064786 0.001800 NO RMS Displacement 0.012866 0.001200 NO Predicted change in Energy=-6.926276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.084427 0.021329 0.318617 2 6 0 1.423351 -1.120773 -0.175352 3 6 0 1.393464 1.157981 -0.145380 4 8 0 1.855456 2.239999 0.179544 5 8 0 1.914382 -2.198240 0.120906 6 6 0 0.227693 0.718245 -0.961784 7 1 0 -0.179696 1.366620 -1.741727 8 6 0 0.246452 -0.690364 -0.979493 9 1 0 -0.150496 -1.331119 -1.770717 10 6 0 -1.395630 1.331012 0.325067 11 1 0 -1.267122 2.421827 0.230240 12 6 0 -1.350528 -1.383933 0.306777 13 1 0 -1.176349 -2.466867 0.197682 14 6 0 -2.462447 0.720921 -0.520160 15 1 0 -3.454234 1.074321 -0.120922 16 1 0 -2.387043 1.107294 -1.571327 17 6 0 -2.442096 -0.801829 -0.523640 18 1 0 -3.418441 -1.184181 -0.112794 19 1 0 -2.370252 -1.181149 -1.577536 20 6 0 -0.954602 0.673063 1.470107 21 1 0 -0.487786 1.232008 2.295399 22 6 0 -0.930627 -0.724324 1.461386 23 1 0 -0.442562 -1.276773 2.278548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409050 0.000000 3 C 1.408794 2.279147 0.000000 4 O 2.234785 3.406971 1.220563 0.000000 5 O 2.234836 1.220580 3.406829 4.439018 0.000000 6 C 2.360631 2.330249 1.489600 2.503594 3.538788 7 H 3.343811 3.348195 2.250931 2.931880 4.534621 8 C 2.360031 1.488954 2.329756 3.538261 2.503309 9 H 3.345042 2.250873 3.349799 4.536546 2.931528 10 C 3.718347 3.769392 2.833779 3.378904 4.842879 11 H 4.123478 4.466895 2.969362 3.128278 5.610609 12 C 3.711309 2.827739 3.767661 4.840187 3.370056 13 H 4.103462 2.951197 4.456586 5.598818 3.103333 14 C 4.676220 4.313949 3.898658 4.630494 5.299915 15 H 5.654976 5.349041 4.848482 5.444437 6.292073 16 H 4.974460 4.629485 4.040808 4.727301 5.682646 17 C 4.677221 3.894190 4.323825 5.311887 4.619990 18 H 5.649860 4.842611 5.351749 6.294797 5.433409 19 H 4.988538 4.044896 4.657055 5.713860 4.719880 20 C 3.314571 3.402946 2.891082 3.466593 4.277358 21 H 3.462613 3.910579 3.082529 3.314163 4.718626 22 C 3.309452 2.894356 3.395022 4.265278 3.473240 23 H 3.451387 3.086680 3.895439 4.696210 3.325614 6 7 8 9 10 6 C 0.000000 7 H 1.093008 0.000000 8 C 1.408845 2.234678 0.000000 9 H 2.235462 2.698053 1.092781 0.000000 10 C 2.160242 2.398208 2.912777 3.609655 0.000000 11 H 2.560778 2.486887 3.666072 4.397190 1.102444 12 C 2.918763 3.623915 2.164688 2.399760 2.715381 13 H 3.668873 4.410243 2.562434 2.493370 3.806336 14 C 2.726149 2.668353 3.088826 3.334648 1.491549 15 H 3.793471 3.665385 4.188835 4.407114 2.121944 16 H 2.712885 2.229051 3.243014 3.314779 2.151571 17 C 3.103283 3.362196 2.729197 2.662101 2.522777 18 H 4.199321 4.432773 3.798218 3.667392 3.257251 19 H 3.276608 3.364018 2.728674 2.233188 3.298596 20 C 2.704433 3.376000 3.049918 3.894390 1.392307 21 H 3.374182 4.051102 3.867756 4.818369 2.171679 22 C 3.048683 3.898189 2.710085 3.379837 2.394129 23 H 3.863818 4.818634 3.381338 4.060148 3.394844 11 12 13 14 15 11 H 0.000000 12 C 3.807443 0.000000 13 H 4.889644 1.102263 0.000000 14 C 2.210200 2.520040 3.511600 0.000000 15 H 2.592787 3.263667 4.222592 1.126022 0.000000 16 H 2.495569 3.287530 4.167709 1.122462 1.801015 17 C 3.512955 1.489953 2.212413 1.522889 2.169457 18 H 4.212973 2.119482 2.601663 2.170089 2.258801 19 H 4.179280 2.152114 2.495971 2.178167 2.895494 20 C 2.166359 2.396107 3.395202 2.497409 2.990074 21 H 2.507571 3.397365 4.307691 3.476761 3.829267 22 C 3.395175 1.394462 2.166514 2.891666 3.479571 23 H 4.307563 2.173423 2.506945 3.987917 4.511682 16 17 18 19 20 16 H 0.000000 17 C 2.178400 0.000000 18 H 2.905505 1.126160 0.000000 19 H 2.288513 1.122382 1.801160 0.000000 20 C 3.389803 2.891881 3.467771 3.838006 0.000000 21 H 4.309791 3.987832 4.497343 4.936256 1.100655 22 C 3.830577 2.496172 2.979720 3.393561 1.397620 23 H 4.928115 3.475050 3.818763 4.312136 2.172009 21 22 23 21 H 0.000000 22 C 2.172307 0.000000 23 H 2.509244 1.100528 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 -2.153672 0.005534 0.220616 2 6 0 -1.463284 1.142737 -0.243662 3 6 0 -1.470595 -1.136398 -0.242092 4 8 0 -1.957156 -2.214682 0.058468 5 8 0 -1.943627 2.224314 0.055132 6 6 0 -0.279597 -0.705645 -1.026239 7 1 0 0.135050 -1.350864 -1.804974 8 6 0 -0.275382 0.703193 -1.026397 9 1 0 0.149736 1.347144 -1.800201 10 6 0 1.303905 -1.360694 0.289085 11 1 0 1.160138 -2.448010 0.177468 12 6 0 1.302727 1.354644 0.304414 13 1 0 1.148453 2.441542 0.205229 14 6 0 2.399373 -0.757653 -0.523940 15 1 0 3.376000 -1.132095 -0.106908 16 1 0 2.341803 -1.129693 -1.581387 17 6 0 2.403501 0.765152 -0.508455 18 1 0 3.376213 1.126416 -0.070782 19 1 0 2.361817 1.158621 -1.558782 20 6 0 0.847451 -0.709878 1.432155 21 1 0 0.353026 -1.271319 2.239478 22 6 0 0.846069 0.687715 1.440720 23 1 0 0.348390 1.237881 2.253612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575041 0.8579921 0.6509172 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 468.6002611754 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001313 -0.000310 0.000620 Ang= 0.17 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) = -0.514952012247E-01 A.U. after 13 cycles NFock= 12 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 0.000018189 -0.000003472 -0.000060160 2 6 0.000022050 0.000034307 -0.000100739 3 6 -0.000130366 0.000096374 -0.000095061 4 8 -0.000011728 -0.000009039 0.000034224 5 8 -0.000031976 -0.000020615 0.000058708 6 6 0.000152754 -0.000473962 -0.000029753 7 1 0.000012138 0.000042594 0.000061342 8 6 -0.000185556 0.000194908 0.000333857 9 1 0.000087494 0.000032496 -0.000098963 10 6 -0.000938070 0.000111579 -0.001123273 11 1 0.000217185 -0.000057026 0.000116523 12 6 0.000816526 0.000907212 0.001495134 13 1 -0.000069112 0.000011130 -0.000028152 14 6 0.000282878 0.000270629 0.000220898 15 1 0.000042675 0.000049569 0.000045533 16 1 -0.000070494 -0.000020355 -0.000015417 17 6 -0.000043917 0.000140128 -0.000091825 18 1 -0.000053172 0.000005688 -0.000057016 19 1 0.000020912 -0.000033656 0.000005207 20 6 0.000065436 -0.000907204 0.000568473 21 1 0.000034327 -0.000056810 0.000008166 22 6 -0.000237994 -0.000289448 -0.001231329 23 1 -0.000000181 -0.000025027 -0.000016376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495134 RMS 0.000371591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424552 RMS 0.000159054 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08055 -0.00106 0.00393 0.00834 0.00983 Eigenvalues --- 0.01144 0.01296 0.01558 0.01896 0.02158 Eigenvalues --- 0.02388 0.02850 0.03070 0.03268 0.03372 Eigenvalues --- 0.03537 0.03668 0.03713 0.03744 0.04047 Eigenvalues --- 0.04156 0.04336 0.04666 0.04717 0.05422 Eigenvalues --- 0.05950 0.06786 0.06967 0.07229 0.07270 Eigenvalues --- 0.08431 0.09806 0.10154 0.10184 0.10694 Eigenvalues --- 0.13728 0.15339 0.16950 0.17251 0.23390 Eigenvalues --- 0.28017 0.29334 0.30028 0.30551 0.31831 Eigenvalues --- 0.32352 0.32415 0.32490 0.33573 0.34141 Eigenvalues --- 0.34313 0.36279 0.36487 0.36884 0.38047 Eigenvalues --- 0.38478 0.41512 0.41698 0.50650 0.59418 Eigenvalues --- 0.70857 1.18842 1.19666 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D73 D72 1 -0.59597 -0.55994 -0.13013 -0.12504 -0.12263 D18 D57 D11 D52 D65 1 0.12167 0.12004 0.11963 -0.11555 0.11555 RFO step: Lambda0=7.306901986D-09 Lambda=-1.09665592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05783521 RMS(Int)= 0.00242907 Iteration 2 RMS(Cart)= 0.00291093 RMS(Int)= 0.00062257 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00062257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66272 -0.00006 0.00000 0.00056 0.00091 2.66363 R2 2.66223 -0.00002 0.00000 0.00027 0.00063 2.66286 R3 2.30656 0.00002 0.00000 -0.00016 -0.00016 2.30640 R4 2.81372 -0.00005 0.00000 0.00023 0.00010 2.81381 R5 2.30653 0.00000 0.00000 0.00013 0.00013 2.30666 R6 2.81494 -0.00009 0.00000 -0.00067 -0.00079 2.81414 R7 2.06549 -0.00002 0.00000 0.00060 0.00060 2.06608 R8 2.66233 -0.00033 0.00000 -0.01013 -0.01095 2.65138 R9 4.08227 -0.00003 0.00000 -0.00247 -0.00250 4.07977 R10 2.06506 0.00002 0.00000 0.00110 0.00110 2.06616 R11 4.09067 -0.00013 0.00000 0.00562 0.00540 4.09607 R12 2.08332 -0.00004 0.00000 -0.00124 -0.00124 2.08208 R13 2.81862 -0.00060 0.00000 -0.01732 -0.01726 2.80136 R14 2.63108 0.00067 0.00000 0.01937 0.01950 2.65058 R15 2.08298 -0.00002 0.00000 0.00160 0.00160 2.08457 R16 2.81560 0.00026 0.00000 0.01167 0.01173 2.82733 R17 2.63515 -0.00142 0.00000 -0.03380 -0.03369 2.60146 R18 2.12787 -0.00001 0.00000 0.00189 0.00189 2.12977 R19 2.12115 0.00000 0.00000 -0.00131 -0.00131 2.11983 R20 2.87784 -0.00010 0.00000 0.00111 0.00125 2.87910 R21 2.12813 0.00002 0.00000 -0.00144 -0.00144 2.12670 R22 2.12099 0.00001 0.00000 0.00152 0.00152 2.12251 R23 2.07994 -0.00001 0.00000 -0.00093 -0.00093 2.07901 R24 2.64112 -0.00049 0.00000 -0.00381 -0.00357 2.63755 R25 2.07970 0.00000 0.00000 0.00201 0.00201 2.08170 A1 1.88431 -0.00006 0.00000 -0.00077 -0.00065 1.88366 A2 2.02827 0.00002 0.00000 0.00002 0.00021 2.02847 A3 1.90272 -0.00004 0.00000 -0.00098 -0.00136 1.90136 A4 2.35215 0.00002 0.00000 0.00098 0.00117 2.35331 A5 2.02854 -0.00002 0.00000 0.00038 0.00056 2.02910 A6 1.90305 0.00001 0.00000 -0.00187 -0.00224 1.90081 A7 2.35156 0.00001 0.00000 0.00148 0.00167 2.35322 A8 2.10327 -0.00009 0.00000 -0.00765 -0.00761 2.09566 A9 1.86672 0.00001 0.00000 0.00292 0.00322 1.86994 A10 1.74962 0.00008 0.00000 -0.02651 -0.02621 1.72341 A11 2.20074 0.00011 0.00000 0.00849 0.00809 2.20883 A12 1.54752 -0.00006 0.00000 -0.00304 -0.00318 1.54434 A13 1.87665 -0.00008 0.00000 0.01931 0.01897 1.89561 A14 1.86790 0.00007 0.00000 0.00069 0.00101 1.86891 A15 2.10442 -0.00003 0.00000 0.00021 0.00035 2.10477 A16 1.74121 -0.00012 0.00000 0.02163 0.02205 1.76327 A17 2.20250 -0.00007 0.00000 -0.00068 -0.00112 2.20137 A18 1.87869 0.00001 0.00000 -0.01928 -0.01978 1.85892 A19 1.54518 0.00013 0.00000 -0.00103 -0.00100 1.54418 A20 1.71311 -0.00005 0.00000 -0.00906 -0.00994 1.70316 A21 1.65477 0.00023 0.00000 0.03395 0.03349 1.68826 A22 1.68890 -0.00022 0.00000 -0.00995 -0.00920 1.67970 A23 2.02567 0.00003 0.00000 0.02995 0.03084 2.05651 A24 2.09600 0.00004 0.00000 -0.01965 -0.01950 2.07650 A25 2.09359 -0.00004 0.00000 -0.01565 -0.01681 2.07678 A26 1.71065 -0.00003 0.00000 0.00459 0.00427 1.71492 A27 1.65503 -0.00004 0.00000 -0.02454 -0.02504 1.62998 A28 1.68937 0.00010 0.00000 -0.00467 -0.00392 1.68545 A29 2.03135 -0.00006 0.00000 -0.01882 -0.01804 2.01331 A30 2.09335 -0.00007 0.00000 0.00500 0.00511 2.09845 A31 2.09126 0.00013 0.00000 0.02331 0.02211 2.11337 A32 1.87621 0.00004 0.00000 -0.01241 -0.01154 1.86466 A33 1.91967 0.00007 0.00000 0.01759 0.01887 1.93854 A34 1.98311 -0.00020 0.00000 -0.00812 -0.01167 1.97145 A35 1.85790 -0.00004 0.00000 0.00134 0.00086 1.85876 A36 1.90329 0.00006 0.00000 0.00346 0.00403 1.90732 A37 1.91894 0.00007 0.00000 -0.00162 -0.00023 1.91871 A38 1.98140 0.00004 0.00000 0.00558 0.00180 1.98321 A39 1.87463 -0.00002 0.00000 0.01324 0.01447 1.88910 A40 1.92240 0.00000 0.00000 -0.01309 -0.01205 1.91035 A41 1.90400 -0.00001 0.00000 -0.00096 -0.00027 1.90373 A42 1.91870 -0.00001 0.00000 -0.00075 0.00067 1.91937 A43 1.85804 -0.00001 0.00000 -0.00420 -0.00471 1.85333 A44 2.10717 0.00009 0.00000 0.00074 0.00106 2.10823 A45 2.06324 -0.00005 0.00000 -0.00165 -0.00237 2.06087 A46 2.10035 -0.00005 0.00000 -0.00114 -0.00083 2.09952 A47 2.06342 0.00013 0.00000 0.00195 0.00123 2.06466 A48 2.10702 -0.00010 0.00000 0.00024 0.00058 2.10760 A49 2.10003 -0.00002 0.00000 -0.00130 -0.00094 2.09909 D1 3.12116 0.00004 0.00000 -0.00070 -0.00066 3.12049 D2 -0.01157 0.00002 0.00000 -0.00181 -0.00178 -0.01335 D3 -3.12173 -0.00004 0.00000 0.00084 0.00083 -3.12090 D4 0.01121 -0.00004 0.00000 -0.00024 -0.00025 0.01096 D5 0.00749 0.00002 0.00000 0.00326 0.00323 0.01073 D6 2.69392 -0.00004 0.00000 0.00352 0.00337 2.69729 D7 -1.94693 0.00003 0.00000 0.01543 0.01566 -1.93127 D8 -3.12290 -0.00001 0.00000 0.00186 0.00183 -3.12107 D9 -0.43647 -0.00007 0.00000 0.00212 0.00196 -0.43451 D10 1.20586 0.00000 0.00000 0.01403 0.01425 1.22011 D11 -2.68458 -0.00005 0.00000 -0.00773 -0.00753 -2.69211 D12 -0.00651 0.00005 0.00000 0.00228 0.00227 -0.00424 D13 1.94867 0.00000 0.00000 0.01366 0.01345 1.96212 D14 0.44609 -0.00004 0.00000 -0.00912 -0.00891 0.43718 D15 3.12415 0.00006 0.00000 0.00090 0.00089 3.12504 D16 -1.20385 0.00000 0.00000 0.01227 0.01206 -1.19178 D17 -0.00058 -0.00004 0.00000 -0.00328 -0.00326 -0.00384 D18 -2.65402 0.00001 0.00000 -0.00389 -0.00395 -2.65797 D19 1.85764 -0.00014 0.00000 0.01344 0.01378 1.87142 D20 2.64411 -0.00001 0.00000 0.00178 0.00184 2.64595 D21 -0.00933 0.00004 0.00000 0.00118 0.00115 -0.00818 D22 -1.78085 -0.00011 0.00000 0.01851 0.01888 -1.76198 D23 -1.86693 -0.00010 0.00000 0.01737 0.01712 -1.84981 D24 1.76282 -0.00005 0.00000 0.01676 0.01642 1.77924 D25 -0.00871 -0.00019 0.00000 0.03409 0.03415 0.02544 D26 1.19070 -0.00017 0.00000 -0.05796 -0.05746 1.13324 D27 -3.04655 -0.00010 0.00000 -0.02187 -0.02059 -3.06713 D28 -0.93524 -0.00014 0.00000 -0.03312 -0.03305 -0.96829 D29 -0.91740 -0.00007 0.00000 -0.04743 -0.04733 -0.96473 D30 1.12853 -0.00001 0.00000 -0.01134 -0.01045 1.11808 D31 -3.04334 -0.00005 0.00000 -0.02259 -0.02292 -3.06626 D32 3.13819 -0.00015 0.00000 -0.05949 -0.05900 3.07919 D33 -1.09906 -0.00009 0.00000 -0.02340 -0.02212 -1.12118 D34 1.01225 -0.00013 0.00000 -0.03465 -0.03459 0.97766 D35 -1.17184 -0.00001 0.00000 -0.04268 -0.04306 -1.21490 D36 3.05995 0.00006 0.00000 -0.01921 -0.02036 3.03959 D37 0.95090 -0.00007 0.00000 -0.03758 -0.03775 0.91315 D38 -3.11783 -0.00005 0.00000 -0.04632 -0.04674 3.11862 D39 1.11397 0.00003 0.00000 -0.02284 -0.02404 1.08993 D40 -0.99508 -0.00011 0.00000 -0.04122 -0.04143 -1.03651 D41 0.93634 -0.00003 0.00000 -0.04108 -0.04116 0.89518 D42 -1.11505 0.00005 0.00000 -0.01761 -0.01846 -1.13351 D43 3.05908 -0.00008 0.00000 -0.03598 -0.03585 3.02323 D44 -2.97298 -0.00004 0.00000 -0.11864 -0.11894 -3.09192 D45 -0.95700 -0.00002 0.00000 -0.11473 -0.11456 -1.07156 D46 1.20255 -0.00002 0.00000 -0.10925 -0.10897 1.09359 D47 -1.20122 0.00002 0.00000 -0.10578 -0.10570 -1.30692 D48 0.81476 0.00004 0.00000 -0.10187 -0.10132 0.71344 D49 2.97431 0.00004 0.00000 -0.09639 -0.09572 2.87859 D50 1.55336 0.00008 0.00000 -0.12440 -0.12457 1.42879 D51 -2.71385 0.00010 0.00000 -0.12048 -0.12019 -2.83404 D52 -0.55430 0.00010 0.00000 -0.11501 -0.11460 -0.66889 D53 1.82154 -0.00010 0.00000 -0.01171 -0.01155 1.80999 D54 -1.15190 -0.00004 0.00000 0.00215 0.00229 -1.14961 D55 0.01472 0.00009 0.00000 0.01037 0.01054 0.02526 D56 -2.95872 0.00015 0.00000 0.02424 0.02438 -2.93434 D57 -2.72422 0.00003 0.00000 0.01874 0.01845 -2.70577 D58 0.58553 0.00009 0.00000 0.03261 0.03228 0.61782 D59 -1.18625 -0.00005 0.00000 -0.10577 -0.10597 -1.29222 D60 2.99055 -0.00005 0.00000 -0.11720 -0.11695 2.87360 D61 0.97384 -0.00003 0.00000 -0.11274 -0.11299 0.86085 D62 -2.95641 0.00002 0.00000 -0.09461 -0.09501 -3.05142 D63 1.22039 0.00002 0.00000 -0.10605 -0.10599 1.11440 D64 -0.79632 0.00004 0.00000 -0.10159 -0.10202 -0.89834 D65 0.57085 0.00007 0.00000 -0.12141 -0.12190 0.44894 D66 -1.53553 0.00007 0.00000 -0.13284 -0.13288 -1.66841 D67 2.73094 0.00009 0.00000 -0.12838 -0.12892 2.60202 D68 1.14681 0.00009 0.00000 0.01186 0.01154 1.15835 D69 -1.82472 0.00003 0.00000 0.00602 0.00576 -1.81897 D70 2.95032 0.00010 0.00000 0.01568 0.01548 2.96579 D71 -0.02122 0.00004 0.00000 0.00984 0.00970 -0.01152 D72 -0.59069 0.00005 0.00000 0.03838 0.03884 -0.55186 D73 2.72095 0.00000 0.00000 0.03254 0.03306 2.75401 D74 -0.01094 0.00005 0.00000 0.15600 0.15564 0.14469 D75 2.07881 0.00005 0.00000 0.17573 0.17505 2.25386 D76 -2.17305 0.00002 0.00000 0.16969 0.16960 -2.00345 D77 -2.10330 0.00008 0.00000 0.17461 0.17492 -1.92839 D78 -0.01355 0.00008 0.00000 0.19434 0.19433 0.18078 D79 2.01777 0.00006 0.00000 0.18830 0.18888 2.20665 D80 2.14900 0.00005 0.00000 0.17192 0.17168 2.32068 D81 -2.04443 0.00005 0.00000 0.19165 0.19109 -1.85334 D82 -0.01310 0.00003 0.00000 0.18561 0.18564 0.17254 D83 -0.00074 -0.00003 0.00000 0.00880 0.00892 0.00818 D84 2.97150 0.00001 0.00000 0.01477 0.01482 2.98632 D85 -2.97486 0.00001 0.00000 0.02242 0.02249 -2.95237 D86 -0.00262 0.00006 0.00000 0.02839 0.02840 0.02578 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.295919 0.001800 NO RMS Displacement 0.057823 0.001200 NO Predicted change in Energy=-4.596909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.078878 0.042152 0.326779 2 6 0 1.438454 -1.121789 -0.144257 3 6 0 1.371585 1.156384 -0.167037 4 8 0 1.814038 2.253518 0.133758 5 8 0 1.945228 -2.184229 0.178253 6 6 0 0.218916 0.675537 -0.978084 7 1 0 -0.195023 1.306083 -1.769552 8 6 0 0.258009 -0.726867 -0.961403 9 1 0 -0.128446 -1.391840 -1.738519 10 6 0 -1.385007 1.335417 0.307577 11 1 0 -1.209351 2.419137 0.214669 12 6 0 -1.367360 -1.373143 0.318739 13 1 0 -1.227248 -2.462388 0.214993 14 6 0 -2.493183 0.743964 -0.479628 15 1 0 -3.452206 1.041322 0.032266 16 1 0 -2.533636 1.182260 -1.511433 17 6 0 -2.417722 -0.775417 -0.563276 18 1 0 -3.413420 -1.209857 -0.269388 19 1 0 -2.238961 -1.092727 -1.625776 20 6 0 -0.939746 0.671253 1.459959 21 1 0 -0.443671 1.223379 2.272009 22 6 0 -0.940135 -0.724472 1.455322 23 1 0 -0.464683 -1.282609 2.277472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409531 0.000000 3 C 1.409125 2.279269 0.000000 4 O 2.235518 3.407500 1.220633 0.000000 5 O 2.235328 1.220496 3.407050 4.439909 0.000000 6 C 2.358666 2.326569 1.489180 2.504123 3.534902 7 H 3.341071 3.347297 2.246047 2.925158 4.533971 8 C 2.359315 1.489007 2.327596 3.536001 2.503882 9 H 3.345753 2.251615 3.348596 4.535119 2.932919 10 C 3.697486 3.770139 2.802875 3.332719 4.847174 11 H 4.058950 4.435972 2.898529 3.029003 5.580651 12 C 3.725544 2.854844 3.759828 4.827855 3.413331 13 H 4.149179 3.005367 4.471621 5.612111 3.184858 14 C 4.695378 4.364776 3.899261 4.605122 5.357855 15 H 5.628319 5.350585 4.829277 5.404910 6.289497 16 H 5.094522 4.791170 4.130233 4.770379 5.852222 17 C 4.656182 3.894309 4.271734 5.250534 4.644345 18 H 5.664652 4.854286 5.339087 6.283615 5.464878 19 H 4.872798 3.964735 4.496940 5.542574 4.685438 20 C 3.285111 3.382948 2.867877 3.441758 4.256714 21 H 3.397421 3.857531 3.041149 3.275753 4.658588 22 C 3.312968 2.893820 3.393187 4.266196 3.476653 23 H 3.468414 3.084244 3.911034 4.721470 3.320739 6 7 8 9 10 6 C 0.000000 7 H 1.093323 0.000000 8 C 1.403048 2.234106 0.000000 9 H 2.230015 2.698923 1.093364 0.000000 10 C 2.158919 2.394031 2.926231 3.633646 0.000000 11 H 2.550048 2.490960 3.665191 4.416655 1.101787 12 C 2.897432 3.593548 2.167547 2.401576 2.708641 13 H 3.655324 4.382383 2.569422 2.483878 3.802208 14 C 2.758373 2.694702 3.156661 3.426141 1.482417 15 H 3.825146 3.731740 4.228423 4.483674 2.106086 16 H 2.849170 2.356070 3.426453 3.530226 2.156757 17 C 3.037959 3.275383 2.705624 2.646121 2.506094 18 H 4.153412 4.351842 3.767169 3.603127 3.305415 19 H 3.096357 3.154782 2.609618 2.134585 3.219158 20 C 2.699364 3.374517 3.041767 3.891634 1.402625 21 H 3.361883 4.050047 3.840673 4.798236 2.181207 22 C 3.037250 3.883060 2.697427 3.362267 2.399661 23 H 3.860089 4.811699 3.364735 4.031521 3.403167 11 12 13 14 15 11 H 0.000000 12 C 3.796997 0.000000 13 H 4.881558 1.103108 0.000000 14 C 2.221818 2.527254 3.516502 0.000000 15 H 2.638569 3.202857 4.154493 1.127024 0.000000 16 H 2.502603 3.352584 4.239181 1.121767 1.801844 17 C 3.502933 1.496158 2.206536 1.523552 2.173791 18 H 4.273386 2.135163 2.565699 2.169898 2.271630 19 H 4.096404 2.149293 2.507581 2.179844 2.962301 20 C 2.162992 2.380082 3.384125 2.486051 2.913368 21 H 2.499750 3.377927 4.293039 3.464368 3.755114 22 C 3.390276 1.376632 2.154345 2.883105 3.384319 23 H 4.302628 2.158623 2.495436 3.977865 4.400783 16 17 18 19 20 16 H 0.000000 17 C 2.178288 0.000000 18 H 2.835299 1.125400 0.000000 19 H 2.296840 1.123185 1.798016 0.000000 20 C 3.410393 2.893224 3.556442 3.784355 0.000000 21 H 4.322509 3.991354 4.604210 4.876489 1.100164 22 C 3.869949 2.502119 3.054074 3.363885 1.395732 23 H 4.971111 3.484459 3.897029 4.291790 2.170619 21 22 23 21 H 0.000000 22 C 2.169695 0.000000 23 H 2.506082 1.101590 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 -2.150454 -0.051334 0.221452 2 6 0 -1.502264 1.113250 -0.237210 3 6 0 -1.426598 -1.164728 -0.249737 4 8 0 -1.872720 -2.262392 0.043613 5 8 0 -2.021050 2.174971 0.068111 6 6 0 -0.255072 -0.682567 -1.032492 7 1 0 0.181485 -1.314453 -1.810627 8 6 0 -0.299651 0.719734 -1.022070 9 1 0 0.104380 1.383299 -1.791411 10 6 0 1.317418 -1.331806 0.296680 11 1 0 1.148141 -2.416501 0.203312 12 6 0 1.289702 1.376694 0.297257 13 1 0 1.148387 2.465026 0.185851 14 6 0 2.443449 -0.739119 -0.463805 15 1 0 3.389973 -1.031051 0.073829 16 1 0 2.512173 -1.181018 -1.492573 17 6 0 2.364689 0.779657 -0.555057 18 1 0 3.350873 1.218855 -0.237140 19 1 0 2.212338 1.092429 -1.623003 20 6 0 0.840089 -0.665103 1.434669 21 1 0 0.325164 -1.216103 2.235676 22 6 0 0.835555 0.730587 1.424827 23 1 0 0.336974 1.289949 2.232312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611103 0.8598222 0.6518284 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 468.9405233094 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.003259 0.000872 -0.011327 Ang= 1.35 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) = -0.505561484682E-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 0.000200176 -0.000041090 -0.000082181 2 6 0.000032720 -0.000220237 0.000833205 3 6 0.001251633 -0.000264415 0.000366115 4 8 -0.000147673 -0.000114109 0.000014805 5 8 -0.000071589 0.000215338 -0.000100001 6 6 0.000351090 0.005457716 -0.001528604 7 1 -0.000897557 -0.000598039 -0.000057531 8 6 0.001235072 -0.003046359 -0.001881216 9 1 0.000661985 -0.000391380 0.000302992 10 6 0.007264139 -0.001895057 0.013757394 11 1 -0.001245709 0.000345968 -0.001129473 12 6 -0.009307436 -0.009234548 -0.015512962 13 1 0.000317074 -0.000137429 -0.000079760 14 6 -0.002227279 -0.002574267 -0.002447016 15 1 -0.000552561 -0.000390733 -0.000644321 16 1 0.000957656 0.000108530 0.000057266 17 6 0.000548415 -0.001187316 0.000959659 18 1 0.000546982 0.000002309 0.000892913 19 1 -0.000894491 0.000222446 -0.000087984 20 6 -0.001149061 0.008167679 -0.006859515 21 1 -0.000243314 0.000458244 -0.000123256 22 6 0.003184661 0.004780368 0.013085922 23 1 0.000185066 0.000336379 0.000263549 ------------------------------------------------------------------- Cartesian Forces: Max 0.015512962 RMS 0.003912341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015277868 RMS 0.001678991 Search for a saddle point. Step number 21 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 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08153 0.00023 0.00164 0.00790 0.00935 Eigenvalues --- 0.01021 0.01272 0.01544 0.01920 0.02187 Eigenvalues --- 0.02428 0.02870 0.03069 0.03363 0.03378 Eigenvalues --- 0.03625 0.03665 0.03737 0.03881 0.04017 Eigenvalues --- 0.04243 0.04294 0.04662 0.04721 0.05417 Eigenvalues --- 0.05956 0.06819 0.06983 0.07251 0.07288 Eigenvalues --- 0.08433 0.09803 0.10147 0.10196 0.10670 Eigenvalues --- 0.13715 0.15330 0.16959 0.17198 0.23537 Eigenvalues --- 0.28034 0.29356 0.30031 0.31587 0.32349 Eigenvalues --- 0.32406 0.32465 0.32813 0.33573 0.34252 Eigenvalues --- 0.34961 0.36288 0.36513 0.36930 0.38073 Eigenvalues --- 0.39085 0.41518 0.41914 0.50884 0.59461 Eigenvalues --- 0.71045 1.18842 1.19667 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D72 1 0.58746 0.56427 -0.13040 0.12507 0.12480 D20 D9 D6 D11 D57 1 0.12361 0.12309 0.12207 -0.11945 -0.11909 RFO step: Lambda0=2.167531727D-05 Lambda=-1.66100135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02222860 RMS(Int)= 0.00026099 Iteration 2 RMS(Cart)= 0.00034884 RMS(Int)= 0.00007100 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66363 0.00060 0.00000 -0.00067 -0.00062 2.66300 R2 2.66286 0.00042 0.00000 -0.00133 -0.00128 2.66158 R3 2.30640 -0.00024 0.00000 0.00022 0.00022 2.30662 R4 2.81381 0.00044 0.00000 -0.00113 -0.00115 2.81266 R5 2.30666 -0.00015 0.00000 0.00006 0.00006 2.30672 R6 2.81414 0.00064 0.00000 0.00113 0.00111 2.81525 R7 2.06608 0.00004 0.00000 -0.00042 -0.00042 2.06566 R8 2.65138 0.00402 0.00000 0.01581 0.01570 2.66708 R9 4.07977 0.00142 0.00000 -0.00626 -0.00623 4.07354 R10 2.06616 -0.00021 0.00000 -0.00153 -0.00153 2.06463 R11 4.09607 0.00224 0.00000 0.00338 0.00332 4.09939 R12 2.08208 0.00024 0.00000 0.00137 0.00137 2.08345 R13 2.80136 0.00570 0.00000 0.01767 0.01767 2.81904 R14 2.65058 -0.00794 0.00000 -0.02510 -0.02508 2.62549 R15 2.08457 0.00018 0.00000 -0.00150 -0.00150 2.08307 R16 2.82733 -0.00264 0.00000 -0.01342 -0.01343 2.81390 R17 2.60146 0.01528 0.00000 0.04155 0.04157 2.64303 R18 2.12977 0.00007 0.00000 -0.00083 -0.00083 2.12894 R19 2.11983 -0.00004 0.00000 -0.00018 -0.00018 2.11965 R20 2.87910 0.00072 0.00000 -0.00164 -0.00163 2.87746 R21 2.12670 -0.00025 0.00000 0.00042 0.00042 2.12712 R22 2.12251 -0.00012 0.00000 -0.00012 -0.00012 2.12239 R23 2.07901 0.00003 0.00000 0.00102 0.00102 2.08003 R24 2.63755 0.00332 0.00000 0.00175 0.00179 2.63934 R25 2.08170 0.00011 0.00000 -0.00183 -0.00183 2.07988 A1 1.88366 0.00080 0.00000 0.00094 0.00095 1.88461 A2 2.02847 -0.00015 0.00000 -0.00103 -0.00100 2.02747 A3 1.90136 0.00029 0.00000 0.00187 0.00180 1.90316 A4 2.35331 -0.00014 0.00000 -0.00080 -0.00077 2.35254 A5 2.02910 0.00018 0.00000 -0.00055 -0.00053 2.02857 A6 1.90081 -0.00025 0.00000 0.00308 0.00301 1.90382 A7 2.35322 0.00007 0.00000 -0.00260 -0.00258 2.35065 A8 2.09566 0.00082 0.00000 0.00723 0.00716 2.10281 A9 1.86994 -0.00001 0.00000 -0.00464 -0.00462 1.86532 A10 1.72341 -0.00076 0.00000 0.01901 0.01904 1.74245 A11 2.20883 -0.00097 0.00000 -0.00780 -0.00782 2.20101 A12 1.54434 0.00058 0.00000 0.00222 0.00210 1.54644 A13 1.89561 0.00049 0.00000 -0.00798 -0.00799 1.88762 A14 1.86891 -0.00083 0.00000 -0.00127 -0.00123 1.86768 A15 2.10477 0.00007 0.00000 0.00070 0.00074 2.10550 A16 1.76327 0.00154 0.00000 -0.01337 -0.01332 1.74995 A17 2.20137 0.00082 0.00000 0.00072 0.00065 2.20202 A18 1.85892 -0.00046 0.00000 0.00680 0.00671 1.86562 A19 1.54418 -0.00096 0.00000 0.00500 0.00501 1.54919 A20 1.70316 0.00018 0.00000 -0.00143 -0.00165 1.70151 A21 1.68826 -0.00222 0.00000 -0.00727 -0.00728 1.68097 A22 1.67970 0.00220 0.00000 0.00725 0.00727 1.68698 A23 2.05651 -0.00019 0.00000 -0.02285 -0.02280 2.03370 A24 2.07650 -0.00057 0.00000 0.01752 0.01756 2.09406 A25 2.07678 0.00069 0.00000 0.00592 0.00583 2.08262 A26 1.71492 0.00015 0.00000 0.00501 0.00493 1.71985 A27 1.62998 0.00099 0.00000 0.00767 0.00758 1.63756 A28 1.68545 -0.00130 0.00000 -0.00027 -0.00021 1.68524 A29 2.01331 0.00055 0.00000 0.01559 0.01558 2.02889 A30 2.09845 0.00097 0.00000 -0.00914 -0.00913 2.08932 A31 2.11337 -0.00146 0.00000 -0.01075 -0.01083 2.10254 A32 1.86466 -0.00058 0.00000 0.00337 0.00341 1.86807 A33 1.93854 -0.00058 0.00000 -0.01237 -0.01225 1.92629 A34 1.97145 0.00210 0.00000 0.00989 0.00964 1.98108 A35 1.85876 0.00041 0.00000 0.00256 0.00253 1.86129 A36 1.90732 -0.00057 0.00000 -0.00557 -0.00558 1.90174 A37 1.91871 -0.00086 0.00000 0.00177 0.00193 1.92063 A38 1.98321 -0.00068 0.00000 -0.00306 -0.00337 1.97984 A39 1.88910 0.00026 0.00000 -0.00478 -0.00465 1.88445 A40 1.91035 0.00019 0.00000 0.00859 0.00865 1.91900 A41 1.90373 0.00014 0.00000 0.00343 0.00343 1.90715 A42 1.91937 0.00018 0.00000 -0.00396 -0.00377 1.91560 A43 1.85333 -0.00005 0.00000 -0.00007 -0.00010 1.85322 A44 2.10823 -0.00095 0.00000 0.00120 0.00120 2.10943 A45 2.06087 0.00083 0.00000 -0.00107 -0.00115 2.05972 A46 2.09952 0.00021 0.00000 0.00187 0.00187 2.10139 A47 2.06466 -0.00139 0.00000 0.00108 0.00098 2.06564 A48 2.10760 0.00118 0.00000 -0.00374 -0.00374 2.10386 A49 2.09909 0.00015 0.00000 0.00033 0.00030 2.09939 D1 3.12049 -0.00002 0.00000 0.00331 0.00332 3.12382 D2 -0.01335 0.00014 0.00000 -0.00125 -0.00123 -0.01459 D3 -3.12090 0.00003 0.00000 0.01395 0.01400 -3.10690 D4 0.01096 0.00010 0.00000 0.00764 0.00767 0.01863 D5 0.01073 -0.00035 0.00000 -0.00596 -0.00598 0.00475 D6 2.69729 -0.00001 0.00000 -0.00553 -0.00556 2.69173 D7 -1.93127 -0.00019 0.00000 -0.00758 -0.00756 -1.93883 D8 -3.12107 -0.00015 0.00000 -0.01174 -0.01174 -3.13281 D9 -0.43451 0.00019 0.00000 -0.01131 -0.01133 -0.44584 D10 1.22011 0.00001 0.00000 -0.01335 -0.01332 1.20679 D11 -2.69211 0.00030 0.00000 0.00126 0.00134 -2.69077 D12 -0.00424 -0.00032 0.00000 -0.01142 -0.01142 -0.01566 D13 1.96212 -0.00009 0.00000 -0.01389 -0.01393 1.94819 D14 0.43718 0.00039 0.00000 -0.00670 -0.00662 0.43056 D15 3.12504 -0.00022 0.00000 -0.01938 -0.01938 3.10567 D16 -1.19178 0.00001 0.00000 -0.02185 -0.02188 -1.21367 D17 -0.00384 0.00039 0.00000 0.01029 0.01028 0.00644 D18 -2.65797 0.00032 0.00000 0.00988 0.00985 -2.64812 D19 1.87142 0.00159 0.00000 -0.00241 -0.00240 1.86901 D20 2.64595 0.00036 0.00000 0.00170 0.00173 2.64768 D21 -0.00818 0.00029 0.00000 0.00129 0.00130 -0.00688 D22 -1.76198 0.00155 0.00000 -0.01100 -0.01096 -1.77294 D23 -1.84981 0.00105 0.00000 -0.00592 -0.00595 -1.85577 D24 1.77924 0.00098 0.00000 -0.00633 -0.00638 1.77286 D25 0.02544 0.00225 0.00000 -0.01863 -0.01864 0.00680 D26 1.13324 0.00135 0.00000 0.04606 0.04614 1.17938 D27 -3.06713 0.00071 0.00000 0.02062 0.02079 -3.04634 D28 -0.96829 0.00142 0.00000 0.02673 0.02677 -0.94152 D29 -0.96473 0.00047 0.00000 0.03725 0.03723 -0.92750 D30 1.11808 -0.00017 0.00000 0.01181 0.01188 1.12997 D31 -3.06626 0.00054 0.00000 0.01792 0.01787 -3.04839 D32 3.07919 0.00117 0.00000 0.04662 0.04664 3.12583 D33 -1.12118 0.00052 0.00000 0.02119 0.02129 -1.09989 D34 0.97766 0.00124 0.00000 0.02730 0.02728 1.00494 D35 -1.21490 -0.00006 0.00000 0.03330 0.03324 -1.18166 D36 3.03959 -0.00083 0.00000 0.01525 0.01512 3.05472 D37 0.91315 0.00067 0.00000 0.02490 0.02485 0.93800 D38 3.11862 0.00039 0.00000 0.03776 0.03773 -3.12684 D39 1.08993 -0.00038 0.00000 0.01971 0.01961 1.10954 D40 -1.03651 0.00112 0.00000 0.02936 0.02933 -1.00718 D41 0.89518 -0.00005 0.00000 0.03392 0.03390 0.92908 D42 -1.13351 -0.00083 0.00000 0.01587 0.01578 -1.11773 D43 3.02323 0.00067 0.00000 0.02552 0.02550 3.04874 D44 -3.09192 0.00065 0.00000 0.03316 0.03312 -3.05879 D45 -1.07156 0.00050 0.00000 0.03170 0.03169 -1.03986 D46 1.09359 0.00050 0.00000 0.03192 0.03196 1.12554 D47 -1.30692 -0.00044 0.00000 0.02202 0.02208 -1.28483 D48 0.71344 -0.00060 0.00000 0.02056 0.02066 0.73410 D49 2.87859 -0.00060 0.00000 0.02078 0.02092 2.89950 D50 1.42879 -0.00077 0.00000 0.02763 0.02762 1.45641 D51 -2.83404 -0.00093 0.00000 0.02617 0.02619 -2.80785 D52 -0.66889 -0.00093 0.00000 0.02639 0.02645 -0.64244 D53 1.80999 0.00072 0.00000 0.00457 0.00457 1.81456 D54 -1.14961 0.00010 0.00000 -0.00799 -0.00793 -1.15754 D55 0.02526 -0.00066 0.00000 -0.00211 -0.00210 0.02316 D56 -2.93434 -0.00128 0.00000 -0.01467 -0.01460 -2.94894 D57 -2.70577 -0.00042 0.00000 0.00168 0.00169 -2.70408 D58 0.61782 -0.00104 0.00000 -0.01088 -0.01082 0.60700 D59 -1.29222 0.00051 0.00000 0.03147 0.03142 -1.26080 D60 2.87360 0.00059 0.00000 0.03251 0.03255 2.90615 D61 0.86085 0.00040 0.00000 0.03064 0.03064 0.89150 D62 -3.05142 -0.00023 0.00000 0.01975 0.01958 -3.03185 D63 1.11440 -0.00015 0.00000 0.02078 0.02070 1.13511 D64 -0.89834 -0.00034 0.00000 0.01891 0.01879 -0.87955 D65 0.44894 -0.00064 0.00000 0.03416 0.03403 0.48298 D66 -1.66841 -0.00056 0.00000 0.03520 0.03516 -1.63325 D67 2.60202 -0.00075 0.00000 0.03333 0.03325 2.63527 D68 1.15835 -0.00037 0.00000 -0.01018 -0.01031 1.14804 D69 -1.81897 0.00004 0.00000 0.00582 0.00576 -1.81321 D70 2.96579 -0.00075 0.00000 -0.00679 -0.00697 2.95883 D71 -0.01152 -0.00034 0.00000 0.00922 0.00910 -0.00242 D72 -0.55186 -0.00043 0.00000 -0.01694 -0.01695 -0.56881 D73 2.75401 -0.00003 0.00000 -0.00094 -0.00089 2.75312 D74 0.14469 -0.00073 0.00000 -0.04389 -0.04397 0.10072 D75 2.25386 -0.00076 0.00000 -0.04958 -0.04970 2.20416 D76 -2.00345 -0.00063 0.00000 -0.04991 -0.04999 -2.05345 D77 -1.92839 -0.00094 0.00000 -0.05061 -0.05057 -1.97896 D78 0.18078 -0.00096 0.00000 -0.05630 -0.05630 0.12448 D79 2.20665 -0.00084 0.00000 -0.05663 -0.05659 2.15006 D80 2.32068 -0.00061 0.00000 -0.05149 -0.05149 2.26919 D81 -1.85334 -0.00063 0.00000 -0.05717 -0.05722 -1.91055 D82 0.17254 -0.00051 0.00000 -0.05751 -0.05751 0.11503 D83 0.00818 0.00026 0.00000 0.00104 0.00104 0.00922 D84 2.98632 -0.00003 0.00000 -0.01528 -0.01538 2.97094 D85 -2.95237 -0.00023 0.00000 -0.01139 -0.01133 -2.96370 D86 0.02578 -0.00053 0.00000 -0.02771 -0.02775 -0.00197 Item Value Threshold Converged? Maximum Force 0.015278 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.081561 0.001800 NO RMS Displacement 0.022213 0.001200 NO Predicted change in Energy=-8.735123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.080286 0.023271 0.327197 2 6 0 1.427220 -1.126837 -0.159223 3 6 0 1.389122 1.152083 -0.154261 4 8 0 1.854045 2.239226 0.149038 5 8 0 1.919017 -2.198727 0.155549 6 6 0 0.224769 0.700395 -0.966461 7 1 0 -0.184878 1.340424 -1.752222 8 6 0 0.252790 -0.710667 -0.973375 9 1 0 -0.136185 -1.359417 -1.761723 10 6 0 -1.387251 1.333814 0.316847 11 1 0 -1.238805 2.420866 0.208150 12 6 0 -1.363525 -1.379526 0.309603 13 1 0 -1.206290 -2.466688 0.217701 14 6 0 -2.486456 0.727693 -0.489219 15 1 0 -3.457227 1.034758 -0.007028 16 1 0 -2.492752 1.156577 -1.525640 17 6 0 -2.425168 -0.792390 -0.553798 18 1 0 -3.414254 -1.218335 -0.226227 19 1 0 -2.279526 -1.121596 -1.617665 20 6 0 -0.945737 0.683960 1.462732 21 1 0 -0.465681 1.243799 2.279847 22 6 0 -0.938200 -0.712700 1.463124 23 1 0 -0.450001 -1.264913 2.280495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409201 0.000000 3 C 1.408448 2.279244 0.000000 4 O 2.234587 3.406990 1.220665 0.000000 5 O 2.234445 1.220612 3.406567 4.438433 0.000000 6 C 2.361142 2.331587 1.489768 2.503373 3.540380 7 H 3.345123 3.350207 2.250873 2.929137 4.537791 8 C 2.360062 1.488397 2.330673 3.539166 2.503018 9 H 3.344870 2.250852 3.349348 4.534562 2.933296 10 C 3.706945 3.768646 2.821917 3.369559 4.841102 11 H 4.096217 4.452959 2.940604 3.098743 5.596002 12 C 3.718600 2.841110 3.768459 4.844987 3.386725 13 H 4.124738 2.978699 4.468784 5.613910 3.137389 14 C 4.692321 4.343390 3.913107 4.640264 5.328024 15 H 5.639048 5.343546 4.850005 5.448368 6.275815 16 H 5.062615 4.737854 4.116995 4.782397 5.792078 17 C 4.662678 3.886957 4.299932 5.291156 4.620919 18 H 5.660197 4.842801 5.356910 6.312727 5.436055 19 H 4.909294 3.983346 4.557428 5.612733 4.683189 20 C 3.298903 3.397153 2.878432 3.461708 4.269125 21 H 3.432853 3.892563 3.061632 3.303385 4.695786 22 C 3.308057 2.898056 3.392607 4.270517 3.475876 23 H 3.446322 3.081435 3.892593 4.704330 3.316571 6 7 8 9 10 6 C 0.000000 7 H 1.093100 0.000000 8 C 1.411357 2.237215 0.000000 9 H 2.237310 2.700297 1.092553 0.000000 10 C 2.155622 2.393071 2.921354 3.624792 0.000000 11 H 2.545934 2.474100 3.664336 4.403034 1.102512 12 C 2.911544 3.610880 2.169304 2.407729 2.713453 13 H 3.671592 4.406584 2.575109 2.507847 3.806099 14 C 2.753043 2.695900 3.131574 3.391028 1.491769 15 H 3.819608 3.721210 4.212430 4.454252 2.116396 16 H 2.811709 2.326246 3.365948 3.455340 2.155993 17 C 3.069342 3.317230 2.711859 2.649537 2.521118 18 H 4.179947 4.393720 3.776661 3.622621 3.304109 19 H 3.164682 3.235305 2.645108 2.161301 3.250773 20 C 2.696541 3.368350 3.052224 3.902291 1.389352 21 H 3.363112 4.042990 3.862589 4.818671 2.170429 22 C 3.041746 3.888607 2.712008 3.385426 2.388267 23 H 3.854928 4.808417 3.374725 4.055482 3.389356 11 12 13 14 15 11 H 0.000000 12 C 3.803790 0.000000 13 H 4.887672 1.102312 0.000000 14 C 2.215805 2.517828 3.513208 0.000000 15 H 2.624689 3.211325 4.168615 1.126586 0.000000 16 H 2.485324 3.327926 4.221644 1.121673 1.803118 17 C 3.508993 1.489051 2.210011 1.522688 2.168543 18 H 4.262047 2.125696 2.574988 2.171865 2.264139 19 H 4.118948 2.149406 2.515885 2.176254 2.937856 20 C 2.162570 2.400464 3.397731 2.487135 2.931013 21 H 2.505023 3.401443 4.309137 3.466644 3.771318 22 C 3.388888 1.398631 2.167816 2.878102 3.400068 23 H 4.301371 2.175334 2.504267 3.973530 4.423196 16 17 18 19 20 16 H 0.000000 17 C 2.178880 0.000000 18 H 2.859694 1.125621 0.000000 19 H 2.289980 1.123121 1.798072 0.000000 20 C 3.398087 2.904259 3.544699 3.811545 0.000000 21 H 4.312582 4.001899 4.586567 4.906702 1.100704 22 C 3.852732 2.507070 3.039806 3.384909 1.396681 23 H 4.952082 3.486801 3.882347 4.308520 2.170852 21 22 23 21 H 0.000000 22 C 2.172141 0.000000 23 H 2.508761 1.100623 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 -2.150587 -0.012665 0.224461 2 6 0 -1.476680 1.135081 -0.238548 3 6 0 -1.456743 -1.144060 -0.246976 4 8 0 -1.937568 -2.229246 0.037983 5 8 0 -1.967574 2.208964 0.070791 6 6 0 -0.269234 -0.696837 -1.027503 7 1 0 0.154536 -1.335351 -1.806981 8 6 0 -0.285914 0.714422 -1.026233 9 1 0 0.127448 1.364803 -1.800705 10 6 0 1.305681 -1.351033 0.290972 11 1 0 1.151359 -2.436171 0.171834 12 6 0 1.303604 1.362403 0.300202 13 1 0 1.157281 2.451338 0.211304 14 6 0 2.429135 -0.748897 -0.484051 15 1 0 3.385297 -1.066709 0.019879 16 1 0 2.457522 -1.171500 -1.522681 17 6 0 2.381479 0.771996 -0.540559 18 1 0 3.365549 1.187951 -0.186144 19 1 0 2.264650 1.108837 -1.605589 20 6 0 0.841277 -0.704631 1.429739 21 1 0 0.336861 -1.265546 2.231292 22 6 0 0.844781 0.692017 1.438724 23 1 0 0.341014 1.243160 2.247322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587822 0.8576098 0.6505941 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 468.6190306479 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003167 -0.000428 0.007651 Ang= -0.95 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) = -0.511840938148E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000140372 -0.000030328 -0.000195823 2 6 -0.000404949 -0.000018261 0.000453298 3 6 0.000151329 0.000135756 -0.000786081 4 8 -0.000278606 -0.000000050 0.000384003 5 8 0.000090903 -0.000005726 -0.000168054 6 6 0.000041421 -0.002242500 -0.000345217 7 1 -0.000205519 -0.000317745 -0.000019923 8 6 -0.000654271 0.002688479 0.001125237 9 1 0.000347645 -0.000141183 -0.000028550 10 6 -0.002045573 0.002754742 -0.004243227 11 1 -0.000536960 0.000098080 -0.000106797 12 6 0.003209727 0.002806301 0.004973625 13 1 0.000282768 0.000181899 -0.000214343 14 6 0.000551612 0.000555916 0.000218729 15 1 -0.000066145 0.000212107 -0.000433511 16 1 0.000513493 -0.000093880 -0.000038701 17 6 -0.000584449 0.000449761 -0.000366144 18 1 0.000002595 0.000266375 0.000552253 19 1 -0.000414281 -0.000300675 -0.000007757 20 6 0.001888802 -0.003051458 0.003748329 21 1 0.000151061 -0.000117452 0.000083060 22 6 -0.001596078 -0.003666971 -0.004670474 23 1 -0.000584897 -0.000163189 0.000086068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973625 RMS 0.001506085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005521377 RMS 0.000683791 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08223 -0.00625 0.00360 0.00845 0.01015 Eigenvalues --- 0.01045 0.01270 0.01558 0.01925 0.02208 Eigenvalues --- 0.02439 0.02876 0.03071 0.03366 0.03390 Eigenvalues --- 0.03628 0.03669 0.03739 0.03886 0.04016 Eigenvalues --- 0.04246 0.04281 0.04681 0.04736 0.05424 Eigenvalues --- 0.05931 0.06834 0.06989 0.07252 0.07317 Eigenvalues --- 0.08438 0.09817 0.10168 0.10183 0.10688 Eigenvalues --- 0.13728 0.15348 0.16986 0.17235 0.23748 Eigenvalues --- 0.28065 0.29375 0.30031 0.31682 0.32351 Eigenvalues --- 0.32411 0.32476 0.33219 0.33575 0.34267 Eigenvalues --- 0.36038 0.36319 0.36566 0.36982 0.38127 Eigenvalues --- 0.40476 0.41536 0.42085 0.51060 0.59620 Eigenvalues --- 0.71115 1.18842 1.19669 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D72 D73 1 -0.57874 -0.57102 0.13052 -0.12551 -0.12460 D6 D9 D65 D20 D11 1 -0.12329 -0.12248 0.12176 -0.12147 0.11946 RFO step: Lambda0=1.514723384D-06 Lambda=-6.32905877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07549314 RMS(Int)= 0.00244138 Iteration 2 RMS(Cart)= 0.00343282 RMS(Int)= 0.00067384 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00067383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66300 -0.00024 0.00000 0.00228 0.00247 2.66548 R2 2.66158 -0.00010 0.00000 -0.00090 -0.00072 2.66086 R3 2.30662 0.00000 0.00000 0.00003 0.00003 2.30665 R4 2.81266 -0.00011 0.00000 -0.00432 -0.00438 2.80828 R5 2.30672 -0.00001 0.00000 -0.00033 -0.00033 2.30640 R6 2.81525 -0.00013 0.00000 0.00385 0.00377 2.81903 R7 2.06566 -0.00009 0.00000 0.00123 0.00123 2.06690 R8 2.66708 -0.00195 0.00000 -0.01660 -0.01761 2.64947 R9 4.07354 -0.00026 0.00000 -0.00611 -0.00637 4.06717 R10 2.06463 -0.00002 0.00000 -0.00072 -0.00072 2.06390 R11 4.09939 -0.00038 0.00000 0.03584 0.03560 4.13499 R12 2.08345 0.00003 0.00000 -0.00238 -0.00238 2.08107 R13 2.81904 -0.00132 0.00000 -0.00403 -0.00410 2.81494 R14 2.62549 0.00473 0.00000 0.04089 0.04132 2.66681 R15 2.08307 -0.00012 0.00000 0.00050 0.00050 2.08357 R16 2.81390 0.00115 0.00000 0.00748 0.00756 2.82146 R17 2.64303 -0.00552 0.00000 -0.05078 -0.05048 2.59255 R18 2.12894 -0.00007 0.00000 -0.00140 -0.00140 2.12754 R19 2.11965 0.00000 0.00000 0.00221 0.00221 2.12187 R20 2.87746 -0.00017 0.00000 0.00007 0.00009 2.87755 R21 2.12712 0.00006 0.00000 0.00099 0.00099 2.12810 R22 2.12239 0.00004 0.00000 -0.00142 -0.00142 2.12097 R23 2.08003 0.00007 0.00000 -0.00191 -0.00191 2.07812 R24 2.63934 0.00021 0.00000 0.00251 0.00329 2.64263 R25 2.07988 -0.00011 0.00000 0.00240 0.00240 2.08228 A1 1.88461 -0.00038 0.00000 -0.00186 -0.00192 1.88270 A2 2.02747 0.00009 0.00000 0.00086 0.00100 2.02848 A3 1.90316 -0.00013 0.00000 -0.00443 -0.00476 1.89840 A4 2.35254 0.00004 0.00000 0.00360 0.00375 2.35629 A5 2.02857 -0.00004 0.00000 0.00124 0.00137 2.02994 A6 1.90382 0.00008 0.00000 0.00028 -0.00013 1.90369 A7 2.35065 -0.00004 0.00000 -0.00190 -0.00181 2.34883 A8 2.10281 -0.00007 0.00000 -0.01022 -0.01037 2.09245 A9 1.86532 0.00002 0.00000 -0.00327 -0.00296 1.86236 A10 1.74245 0.00012 0.00000 0.05530 0.05668 1.79913 A11 2.20101 0.00011 0.00000 0.00532 0.00521 2.20621 A12 1.54644 -0.00018 0.00000 -0.01934 -0.01803 1.52841 A13 1.88762 -0.00007 0.00000 -0.01457 -0.01756 1.87006 A14 1.86768 0.00041 0.00000 0.00885 0.00901 1.87669 A15 2.10550 -0.00015 0.00000 0.01106 0.01059 2.11609 A16 1.74995 -0.00057 0.00000 -0.06499 -0.06339 1.68656 A17 2.20202 -0.00032 0.00000 -0.00469 -0.00473 2.19729 A18 1.86562 0.00050 0.00000 0.02050 0.01762 1.88324 A19 1.54919 0.00012 0.00000 0.00819 0.00935 1.55855 A20 1.70151 0.00021 0.00000 0.01476 0.01560 1.71710 A21 1.68097 0.00032 0.00000 0.00000 -0.00078 1.68019 A22 1.68698 -0.00067 0.00000 -0.02013 -0.02028 1.66670 A23 2.03370 -0.00032 0.00000 -0.02997 -0.02955 2.00415 A24 2.09406 0.00084 0.00000 0.02997 0.03035 2.12441 A25 2.08262 -0.00046 0.00000 0.00225 0.00153 2.08415 A26 1.71985 0.00013 0.00000 -0.00362 -0.00275 1.71710 A27 1.63756 -0.00056 0.00000 -0.01180 -0.01216 1.62540 A28 1.68524 0.00054 0.00000 0.01620 0.01555 1.70079 A29 2.02889 -0.00006 0.00000 0.02017 0.02046 2.04935 A30 2.08932 -0.00064 0.00000 -0.01720 -0.01688 2.07245 A31 2.10254 0.00066 0.00000 -0.00330 -0.00377 2.09878 A32 1.86807 0.00030 0.00000 0.00687 0.00738 1.87545 A33 1.92629 -0.00008 0.00000 -0.01584 -0.01508 1.91121 A34 1.98108 -0.00048 0.00000 0.01297 0.01085 1.99193 A35 1.86129 -0.00007 0.00000 -0.00056 -0.00086 1.86043 A36 1.90174 0.00004 0.00000 -0.00204 -0.00126 1.90048 A37 1.92063 0.00032 0.00000 -0.00176 -0.00137 1.91927 A38 1.97984 0.00039 0.00000 -0.00243 -0.00439 1.97545 A39 1.88445 -0.00025 0.00000 -0.00835 -0.00773 1.87673 A40 1.91900 -0.00001 0.00000 0.00773 0.00830 1.92730 A41 1.90715 0.00001 0.00000 0.00099 0.00172 1.90887 A42 1.91560 -0.00025 0.00000 -0.00011 0.00028 1.91588 A43 1.85322 0.00009 0.00000 0.00232 0.00204 1.85526 A44 2.10943 0.00060 0.00000 0.00085 0.00114 2.11057 A45 2.05972 -0.00082 0.00000 -0.00469 -0.00534 2.05439 A46 2.10139 0.00021 0.00000 0.00608 0.00632 2.10771 A47 2.06564 0.00071 0.00000 0.01161 0.01085 2.07649 A48 2.10386 -0.00053 0.00000 -0.00240 -0.00204 2.10182 A49 2.09939 -0.00015 0.00000 -0.00988 -0.00953 2.08986 D1 3.12382 -0.00017 0.00000 -0.01744 -0.01645 3.10737 D2 -0.01459 -0.00001 0.00000 -0.02603 -0.02531 -0.03990 D3 -3.10690 -0.00019 0.00000 0.04184 0.04099 -3.06591 D4 0.01863 -0.00005 0.00000 0.02261 0.02199 0.04062 D5 0.00475 0.00007 0.00000 0.01959 0.01919 0.02394 D6 2.69173 -0.00013 0.00000 0.04770 0.04805 2.73978 D7 -1.93883 -0.00037 0.00000 0.02037 0.02237 -1.91646 D8 -3.13281 0.00027 0.00000 0.00874 0.00796 -3.12486 D9 -0.44584 0.00007 0.00000 0.03686 0.03682 -0.40901 D10 1.20679 -0.00017 0.00000 0.00953 0.01114 1.21793 D11 -2.69077 -0.00008 0.00000 0.00319 0.00304 -2.68773 D12 -0.01566 0.00009 0.00000 -0.01032 -0.00999 -0.02565 D13 1.94819 0.00007 0.00000 -0.00511 -0.00702 1.94117 D14 0.43056 0.00010 0.00000 -0.02103 -0.02082 0.40973 D15 3.10567 0.00027 0.00000 -0.03453 -0.03385 3.07182 D16 -1.21367 0.00025 0.00000 -0.02932 -0.03088 -1.24455 D17 0.00644 -0.00009 0.00000 -0.00550 -0.00548 0.00096 D18 -2.64812 0.00004 0.00000 -0.04124 -0.04149 -2.68961 D19 1.86901 -0.00037 0.00000 -0.06643 -0.06589 1.80312 D20 2.64768 0.00002 0.00000 -0.02557 -0.02524 2.62243 D21 -0.00688 0.00016 0.00000 -0.06132 -0.06125 -0.06813 D22 -1.77294 -0.00025 0.00000 -0.08650 -0.08565 -1.85859 D23 -1.85577 -0.00021 0.00000 -0.06059 -0.06090 -1.91667 D24 1.77286 -0.00008 0.00000 -0.09633 -0.09691 1.67595 D25 0.00680 -0.00049 0.00000 -0.12152 -0.12131 -0.11451 D26 1.17938 -0.00008 0.00000 0.10940 0.10950 1.28888 D27 -3.04634 -0.00030 0.00000 0.08149 0.08199 -2.96436 D28 -0.94152 -0.00084 0.00000 0.07982 0.07954 -0.86197 D29 -0.92750 0.00001 0.00000 0.11929 0.11945 -0.80805 D30 1.12997 -0.00021 0.00000 0.09138 0.09193 1.22190 D31 -3.04839 -0.00075 0.00000 0.08971 0.08949 -2.95890 D32 3.12583 -0.00002 0.00000 0.12448 0.12422 -3.03313 D33 -1.09989 -0.00024 0.00000 0.09656 0.09671 -1.00318 D34 1.00494 -0.00078 0.00000 0.09489 0.09427 1.09920 D35 -1.18166 0.00005 0.00000 0.10587 0.10559 -1.07607 D36 3.05472 0.00020 0.00000 0.08820 0.08753 -3.14094 D37 0.93800 -0.00046 0.00000 0.09122 0.09130 1.02930 D38 -3.12684 -0.00032 0.00000 0.11560 0.11582 -3.01102 D39 1.10954 -0.00017 0.00000 0.09793 0.09775 1.20729 D40 -1.00718 -0.00083 0.00000 0.10095 0.10152 -0.90566 D41 0.92908 -0.00013 0.00000 0.11336 0.11342 1.04249 D42 -1.11773 0.00003 0.00000 0.09569 0.09535 -1.02238 D43 3.04874 -0.00063 0.00000 0.09871 0.09912 -3.13533 D44 -3.05879 -0.00012 0.00000 0.08888 0.08819 -2.97061 D45 -1.03986 -0.00009 0.00000 0.08385 0.08344 -0.95643 D46 1.12554 -0.00009 0.00000 0.07885 0.07790 1.20344 D47 -1.28483 0.00021 0.00000 0.09922 0.09908 -1.18576 D48 0.73410 0.00025 0.00000 0.09418 0.09432 0.82842 D49 2.89950 0.00025 0.00000 0.08919 0.08879 2.98829 D50 1.45641 0.00057 0.00000 0.11191 0.11200 1.56841 D51 -2.80785 0.00061 0.00000 0.10687 0.10725 -2.70060 D52 -0.64244 0.00061 0.00000 0.10188 0.10171 -0.54073 D53 1.81456 0.00007 0.00000 -0.00169 -0.00100 1.81356 D54 -1.15754 0.00012 0.00000 -0.01716 -0.01629 -1.17383 D55 0.02316 0.00003 0.00000 -0.01416 -0.01415 0.00901 D56 -2.94894 0.00008 0.00000 -0.02963 -0.02944 -2.97839 D57 -2.70408 -0.00006 0.00000 -0.01316 -0.01360 -2.71769 D58 0.60700 -0.00001 0.00000 -0.02863 -0.02890 0.57810 D59 -1.26080 0.00021 0.00000 0.07959 0.08052 -1.18028 D60 2.90615 0.00012 0.00000 0.08577 0.08651 2.99266 D61 0.89150 0.00016 0.00000 0.08354 0.08401 0.97550 D62 -3.03185 0.00036 0.00000 0.08637 0.08671 -2.94514 D63 1.13511 0.00027 0.00000 0.09255 0.09270 1.22781 D64 -0.87955 0.00031 0.00000 0.09033 0.09020 -0.78935 D65 0.48298 0.00062 0.00000 0.09083 0.09073 0.57370 D66 -1.63325 0.00053 0.00000 0.09701 0.09672 -1.53654 D67 2.63527 0.00057 0.00000 0.09479 0.09422 2.72949 D68 1.14804 -0.00028 0.00000 -0.02350 -0.02428 1.12376 D69 -1.81321 -0.00041 0.00000 -0.01833 -0.01883 -1.83204 D70 2.95883 0.00004 0.00000 -0.02223 -0.02253 2.93630 D71 -0.00242 -0.00009 0.00000 -0.01707 -0.01708 -0.01951 D72 -0.56881 -0.00009 0.00000 -0.01883 -0.01865 -0.58746 D73 2.75312 -0.00023 0.00000 -0.01367 -0.01320 2.73992 D74 0.10072 0.00008 0.00000 -0.11589 -0.11599 -0.01527 D75 2.20416 0.00002 0.00000 -0.12744 -0.12749 2.07667 D76 -2.05345 0.00000 0.00000 -0.12414 -0.12388 -2.17733 D77 -1.97896 -0.00002 0.00000 -0.13141 -0.13147 -2.11043 D78 0.12448 -0.00008 0.00000 -0.14295 -0.14296 -0.01849 D79 2.15006 -0.00010 0.00000 -0.13966 -0.13936 2.01070 D80 2.26919 -0.00014 0.00000 -0.12855 -0.12894 2.14025 D81 -1.91055 -0.00020 0.00000 -0.14009 -0.14043 -2.05099 D82 0.11503 -0.00022 0.00000 -0.13680 -0.13683 -0.02180 D83 0.00922 0.00008 0.00000 -0.01406 -0.01390 -0.00468 D84 2.97094 0.00017 0.00000 -0.01841 -0.01853 2.95242 D85 -2.96370 0.00009 0.00000 -0.02893 -0.02864 -2.99234 D86 -0.00197 0.00018 0.00000 -0.03329 -0.03327 -0.03524 Item Value Threshold Converged? Maximum Force 0.005521 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.274211 0.001800 NO RMS Displacement 0.075514 0.001200 NO Predicted change in Energy=-2.473099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068411 -0.050169 0.339436 2 6 0 1.387733 -1.148274 -0.226583 3 6 0 1.425841 1.125869 -0.092639 4 8 0 1.942579 2.179276 0.243394 5 8 0 1.845055 -2.252456 0.021556 6 6 0 0.247306 0.757964 -0.929935 7 1 0 -0.122484 1.455441 -1.686956 8 6 0 0.230253 -0.641741 -1.008946 9 1 0 -0.210664 -1.232288 -1.814976 10 6 0 -1.422526 1.344759 0.294617 11 1 0 -1.342249 2.435252 0.163707 12 6 0 -1.327646 -1.372773 0.342537 13 1 0 -1.112341 -2.451518 0.267473 14 6 0 -2.471471 0.690534 -0.536413 15 1 0 -3.471455 1.036783 -0.152134 16 1 0 -2.391526 1.054303 -1.595687 17 6 0 -2.431277 -0.831342 -0.504850 18 1 0 -3.401782 -1.222055 -0.088120 19 1 0 -2.354070 -1.230883 -1.550851 20 6 0 -0.964499 0.702210 1.464605 21 1 0 -0.518655 1.278511 2.288268 22 6 0 -0.921868 -0.695562 1.464541 23 1 0 -0.407351 -1.226774 2.281398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410509 0.000000 3 C 1.408067 2.278403 0.000000 4 O 2.235058 3.406071 1.220492 0.000000 5 O 2.236292 1.220629 3.406151 4.438352 0.000000 6 C 2.362373 2.330026 1.491765 2.504152 3.538469 7 H 3.342626 3.345560 2.246725 2.917991 4.531966 8 C 2.355190 1.486078 2.322390 3.529667 2.502783 9 H 3.351579 2.254977 3.347462 4.529029 2.939314 10 C 3.759584 3.792679 2.882893 3.467416 4.867402 11 H 4.223837 4.521812 3.072868 3.295750 5.670425 12 C 3.644516 2.783448 3.743565 4.829208 3.308006 13 H 3.986080 2.862325 4.401107 5.547735 2.974271 14 C 4.682552 4.286102 3.946580 4.723165 5.254038 15 H 5.666854 5.328389 4.898468 5.547387 6.254162 16 H 4.985539 4.583513 4.103239 4.840687 5.612374 17 C 4.644378 3.842228 4.344876 5.362304 4.536924 18 H 5.610627 4.792084 5.368306 6.343590 5.348182 19 H 4.952335 3.970089 4.687045 5.771455 4.598775 20 C 3.321238 3.437645 2.884132 3.481979 4.325047 21 H 3.500893 3.980964 3.077837 3.324238 4.815894 22 C 3.259473 2.898121 3.354721 4.238035 3.487404 23 H 3.359317 3.085200 3.812030 4.612679 3.351454 6 7 8 9 10 6 C 0.000000 7 H 1.093754 0.000000 8 C 1.402037 2.232104 0.000000 9 H 2.225789 2.692220 1.092171 0.000000 10 C 2.152253 2.372549 2.894328 3.544032 0.000000 11 H 2.556567 2.423388 3.649077 4.318162 1.101252 12 C 2.939337 3.683754 2.188142 2.433567 2.719610 13 H 3.685539 4.479277 2.589806 2.576069 3.809024 14 C 2.747937 2.725173 3.049190 3.231597 1.489600 15 H 3.809449 3.707635 4.153819 4.306564 2.119563 16 H 2.737605 2.306034 3.177193 3.167451 2.143962 17 C 3.143469 3.457929 2.715474 2.609274 2.528268 18 H 4.236151 4.525378 3.791617 3.628411 3.263813 19 H 3.332898 3.494973 2.705453 2.159619 3.302644 20 C 2.684288 3.347936 3.058119 3.881520 1.411215 21 H 3.348806 3.998832 3.888426 4.820330 2.189981 22 C 3.035329 3.898430 2.729179 3.398400 2.404639 23 H 3.831504 4.798255 3.402230 4.101097 3.404506 11 12 13 14 15 11 H 0.000000 12 C 3.812249 0.000000 13 H 4.893275 1.102579 0.000000 14 C 2.193023 2.517563 3.516526 0.000000 15 H 2.566903 3.262909 4.231989 1.125845 0.000000 16 H 2.470520 3.283176 4.171145 1.122844 1.802886 17 C 3.507647 1.493054 2.227340 1.522734 2.167088 18 H 4.204876 2.123727 2.622892 2.173578 2.260818 19 H 4.171815 2.158379 2.517567 2.175940 2.889164 20 C 2.199651 2.386727 3.376534 2.505030 3.001768 21 H 2.555409 3.386686 4.283596 3.483968 3.838362 22 C 3.416267 1.371920 2.133690 2.885542 3.480668 23 H 4.332330 2.151149 2.460265 3.984561 4.520454 16 17 18 19 20 16 H 0.000000 17 C 2.178798 0.000000 18 H 2.911216 1.126144 0.000000 19 H 2.285932 1.122369 1.799267 0.000000 20 C 3.394961 2.895163 3.471901 3.841970 0.000000 21 H 4.317756 3.988873 4.495828 4.940106 1.099691 22 C 3.819282 2.485006 2.972865 3.380882 1.398422 23 H 4.916508 3.466384 3.818541 4.298357 2.167613 21 22 23 21 H 0.000000 22 C 2.176711 0.000000 23 H 2.507766 1.101894 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 -2.137167 0.056172 0.245916 2 6 0 -1.427357 1.166381 -0.257216 3 6 0 -1.503064 -1.110500 -0.222531 4 8 0 -2.043166 -2.168849 0.056372 5 8 0 -1.873257 2.266162 0.028425 6 6 0 -0.300624 -0.726145 -1.017373 7 1 0 0.075355 -1.396416 -1.795624 8 6 0 -0.260503 0.675202 -1.035434 9 1 0 0.207277 1.292552 -1.805432 10 6 0 1.332262 -1.391819 0.216626 11 1 0 1.238346 -2.474257 0.037003 12 6 0 1.277709 1.322338 0.379868 13 1 0 1.080582 2.406650 0.346837 14 6 0 2.409378 -0.719619 -0.562395 15 1 0 3.395126 -1.098148 -0.171828 16 1 0 2.347629 -1.036303 -1.637885 17 6 0 2.391657 0.799956 -0.465975 18 1 0 3.358428 1.156701 -0.011786 19 1 0 2.343967 1.245166 -1.495162 20 6 0 0.858002 -0.792694 1.403073 21 1 0 0.385118 -1.396490 2.191193 22 6 0 0.836664 0.604301 1.462488 23 1 0 0.312142 1.108259 2.290180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8577790 0.6509935 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 468.6576378877 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.009495 -0.000675 0.009443 Ang= -1.54 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) = -0.499652222749E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 0.000870577 0.000058923 -0.000892258 2 6 -0.000432189 0.000201430 0.001923717 3 6 0.000985651 0.001144811 -0.000240194 4 8 -0.000820776 -0.000207590 0.001058993 5 8 0.000233886 0.000175065 -0.000376369 6 6 0.001297137 0.003198583 -0.001917698 7 1 -0.000609411 -0.000211313 -0.000062657 8 6 0.001273069 -0.003731933 -0.002413963 9 1 0.000236138 -0.000985485 0.000463314 10 6 0.004619155 -0.010650647 0.018537453 11 1 0.002174717 -0.000064050 0.003031947 12 6 -0.009832203 -0.010579858 -0.015826439 13 1 -0.001329731 -0.000738108 -0.003074947 14 6 0.000040672 -0.000644915 -0.001087231 15 1 -0.000119376 0.000289972 0.000006476 16 1 -0.000312167 -0.000404177 -0.000258727 17 6 0.001524376 -0.001053198 0.000516892 18 1 0.000243265 0.000327066 0.000204995 19 1 -0.000022770 -0.000452460 0.000278739 20 6 -0.008364056 0.012972635 -0.016623284 21 1 0.000319040 0.000095898 -0.000955553 22 6 0.008105603 0.010898309 0.016696446 23 1 -0.000080609 0.000361040 0.001010351 ------------------------------------------------------------------- Cartesian Forces: Max 0.018537453 RMS 0.005381031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019816814 RMS 0.002516475 Search for a saddle point. Step number 23 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 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08246 -0.00509 0.00134 0.00875 0.01024 Eigenvalues --- 0.01048 0.01276 0.01561 0.01925 0.02215 Eigenvalues --- 0.02442 0.02876 0.03072 0.03357 0.03394 Eigenvalues --- 0.03629 0.03669 0.03738 0.03957 0.04024 Eigenvalues --- 0.04254 0.04299 0.04682 0.04761 0.05424 Eigenvalues --- 0.05922 0.06832 0.06990 0.07255 0.07324 Eigenvalues --- 0.08442 0.09815 0.10164 0.10240 0.10699 Eigenvalues --- 0.13722 0.15336 0.16985 0.17261 0.23756 Eigenvalues --- 0.28085 0.29379 0.30026 0.31685 0.32351 Eigenvalues --- 0.32412 0.32478 0.33321 0.33573 0.34280 Eigenvalues --- 0.36283 0.36405 0.36566 0.37030 0.38124 Eigenvalues --- 0.41333 0.41529 0.43122 0.51105 0.59602 Eigenvalues --- 0.71113 1.18841 1.19669 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D6 D9 1 -0.58207 -0.56707 0.13323 -0.12965 -0.12737 D73 D72 D65 D20 D57 1 -0.12521 -0.12424 0.12082 -0.11983 0.11849 RFO step: Lambda0=9.592749133D-05 Lambda=-5.13850889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09577583 RMS(Int)= 0.00334633 Iteration 2 RMS(Cart)= 0.00470255 RMS(Int)= 0.00119653 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00119652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66548 0.00069 0.00000 0.00183 0.00211 2.66759 R2 2.66086 0.00033 0.00000 -0.00367 -0.00362 2.65724 R3 2.30665 -0.00015 0.00000 0.00024 0.00024 2.30690 R4 2.80828 0.00073 0.00000 -0.00406 -0.00392 2.80436 R5 2.30640 -0.00024 0.00000 -0.00043 -0.00043 2.30596 R6 2.81903 0.00047 0.00000 0.00711 0.00685 2.82588 R7 2.06690 0.00011 0.00000 0.00135 0.00135 2.06825 R8 2.64947 0.00353 0.00000 0.01854 0.01793 2.66740 R9 4.06717 0.00217 0.00000 -0.06829 -0.06853 3.99864 R10 2.06390 0.00010 0.00000 -0.00331 -0.00331 2.06059 R11 4.13499 0.00127 0.00000 0.00324 0.00326 4.13824 R12 2.08107 -0.00027 0.00000 0.00532 0.00532 2.08638 R13 2.81494 0.00325 0.00000 0.00194 0.00218 2.81711 R14 2.66681 -0.01958 0.00000 -0.07140 -0.07142 2.59539 R15 2.08357 0.00067 0.00000 -0.00088 -0.00088 2.08269 R16 2.82146 -0.00371 0.00000 -0.00863 -0.00857 2.81289 R17 2.59255 0.01982 0.00000 0.08578 0.08580 2.67835 R18 2.12754 0.00020 0.00000 0.00212 0.00212 2.12966 R19 2.12187 0.00009 0.00000 -0.00209 -0.00209 2.11978 R20 2.87755 0.00057 0.00000 0.00029 0.00067 2.87822 R21 2.12810 -0.00025 0.00000 -0.00200 -0.00200 2.12610 R22 2.12097 -0.00010 0.00000 0.00131 0.00131 2.12228 R23 2.07812 -0.00054 0.00000 0.00184 0.00184 2.07996 R24 2.64263 0.00097 0.00000 -0.00052 -0.00052 2.64212 R25 2.08228 0.00054 0.00000 -0.00345 -0.00345 2.07883 A1 1.88270 0.00076 0.00000 0.00131 0.00134 1.88403 A2 2.02848 -0.00025 0.00000 -0.00288 -0.00287 2.02561 A3 1.89840 0.00040 0.00000 0.00347 0.00341 1.90181 A4 2.35629 -0.00015 0.00000 -0.00053 -0.00053 2.35577 A5 2.02994 0.00014 0.00000 0.00080 0.00113 2.03106 A6 1.90369 -0.00043 0.00000 0.00156 0.00095 1.90464 A7 2.34883 0.00030 0.00000 -0.00289 -0.00268 2.34615 A8 2.09245 0.00010 0.00000 -0.02325 -0.02419 2.06826 A9 1.86236 0.00051 0.00000 -0.00433 -0.00355 1.85881 A10 1.79913 -0.00141 0.00000 0.05566 0.05749 1.85662 A11 2.20621 -0.00053 0.00000 0.00723 0.00705 2.21326 A12 1.52841 0.00052 0.00000 -0.00630 -0.00344 1.52497 A13 1.87006 0.00056 0.00000 -0.00677 -0.01197 1.85809 A14 1.87669 -0.00121 0.00000 -0.00266 -0.00339 1.87329 A15 2.11609 0.00017 0.00000 0.01650 0.01660 2.13270 A16 1.68656 0.00193 0.00000 -0.06126 -0.05869 1.62787 A17 2.19729 0.00119 0.00000 0.00259 0.00278 2.20007 A18 1.88324 -0.00128 0.00000 -0.01462 -0.02023 1.86301 A19 1.55855 -0.00075 0.00000 0.03380 0.03572 1.59426 A20 1.71710 -0.00034 0.00000 0.00033 0.00126 1.71836 A21 1.68019 -0.00189 0.00000 0.05787 0.05626 1.73646 A22 1.66670 0.00239 0.00000 -0.02290 -0.02512 1.64158 A23 2.00415 0.00115 0.00000 0.01892 0.01818 2.02234 A24 2.12441 -0.00374 0.00000 -0.05006 -0.05027 2.07414 A25 2.08415 0.00250 0.00000 0.01854 0.01921 2.10336 A26 1.71710 -0.00054 0.00000 0.00819 0.00982 1.72692 A27 1.62540 0.00179 0.00000 -0.03207 -0.03400 1.59140 A28 1.70079 -0.00191 0.00000 0.01951 0.01841 1.71920 A29 2.04935 -0.00060 0.00000 -0.01462 -0.01450 2.03485 A30 2.07245 0.00322 0.00000 0.02223 0.02167 2.09412 A31 2.09878 -0.00242 0.00000 -0.00653 -0.00585 2.09293 A32 1.87545 -0.00130 0.00000 -0.02018 -0.02023 1.85522 A33 1.91121 0.00054 0.00000 0.01964 0.01997 1.93118 A34 1.99193 0.00167 0.00000 -0.00285 -0.00323 1.98870 A35 1.86043 0.00019 0.00000 0.00298 0.00303 1.86347 A36 1.90048 0.00004 0.00000 0.00498 0.00578 1.90626 A37 1.91927 -0.00123 0.00000 -0.00461 -0.00534 1.91392 A38 1.97545 -0.00148 0.00000 -0.00662 -0.00713 1.96833 A39 1.87673 0.00103 0.00000 0.01844 0.01874 1.89546 A40 1.92730 -0.00039 0.00000 -0.01011 -0.01009 1.91721 A41 1.90887 -0.00041 0.00000 0.00110 0.00192 1.91079 A42 1.91588 0.00149 0.00000 0.00289 0.00228 1.91816 A43 1.85526 -0.00020 0.00000 -0.00526 -0.00528 1.84998 A44 2.11057 -0.00226 0.00000 0.00456 0.00486 2.11542 A45 2.05439 0.00354 0.00000 0.00562 0.00510 2.05949 A46 2.10771 -0.00127 0.00000 -0.01059 -0.01055 2.09717 A47 2.07649 -0.00358 0.00000 -0.01992 -0.02039 2.05610 A48 2.10182 0.00256 0.00000 0.00520 0.00544 2.10726 A49 2.08986 0.00103 0.00000 0.01551 0.01554 2.10540 D1 3.10737 0.00034 0.00000 -0.03362 -0.03215 3.07522 D2 -0.03990 0.00053 0.00000 -0.02426 -0.02324 -0.06314 D3 -3.06591 -0.00068 0.00000 0.01731 0.01557 -3.05034 D4 0.04062 -0.00048 0.00000 0.00446 0.00323 0.04384 D5 0.02394 -0.00042 0.00000 0.03572 0.03508 0.05901 D6 2.73978 0.00019 0.00000 0.07091 0.07121 2.81099 D7 -1.91646 0.00051 0.00000 0.07563 0.07885 -1.83761 D8 -3.12486 -0.00018 0.00000 0.04760 0.04638 -3.07848 D9 -0.40901 0.00043 0.00000 0.08279 0.08251 -0.32650 D10 1.21793 0.00075 0.00000 0.08751 0.09015 1.30808 D11 -2.68773 0.00025 0.00000 0.05147 0.05077 -2.63696 D12 -0.02565 0.00023 0.00000 0.01795 0.01869 -0.00696 D13 1.94117 0.00044 0.00000 0.03231 0.02882 1.97000 D14 0.40973 0.00049 0.00000 0.03543 0.03541 0.44515 D15 3.07182 0.00047 0.00000 0.00191 0.00333 3.07515 D16 -1.24455 0.00068 0.00000 0.01627 0.01347 -1.23108 D17 0.00096 0.00011 0.00000 -0.03180 -0.03181 -0.03085 D18 -2.68961 -0.00017 0.00000 -0.07332 -0.07395 -2.76356 D19 1.80312 0.00128 0.00000 -0.10763 -0.10625 1.69687 D20 2.62243 0.00035 0.00000 -0.07943 -0.07900 2.54343 D21 -0.06813 0.00007 0.00000 -0.12095 -0.12114 -0.18927 D22 -1.85859 0.00152 0.00000 -0.15526 -0.15345 -2.01204 D23 -1.91667 0.00125 0.00000 -0.08998 -0.09013 -2.00680 D24 1.67595 0.00097 0.00000 -0.13150 -0.13227 1.54368 D25 -0.11451 0.00243 0.00000 -0.16581 -0.16457 -0.27908 D26 1.28888 -0.00107 0.00000 0.10215 0.10225 1.39113 D27 -2.96436 -0.00036 0.00000 0.13434 0.13479 -2.82956 D28 -0.86197 0.00229 0.00000 0.15926 0.15938 -0.70259 D29 -0.80805 -0.00117 0.00000 0.12285 0.12268 -0.68537 D30 1.22190 -0.00047 0.00000 0.15505 0.15522 1.37712 D31 -2.95890 0.00219 0.00000 0.17996 0.17981 -2.77909 D32 -3.03313 -0.00090 0.00000 0.11866 0.11853 -2.91460 D33 -1.00318 -0.00020 0.00000 0.15086 0.15107 -0.85211 D34 1.09920 0.00246 0.00000 0.17577 0.17566 1.27486 D35 -1.07607 -0.00143 0.00000 0.09976 0.10009 -0.97598 D36 -3.14094 -0.00110 0.00000 0.11984 0.12020 -3.02074 D37 1.02930 0.00130 0.00000 0.12966 0.13012 1.15941 D38 -3.01102 -0.00057 0.00000 0.13014 0.12923 -2.88179 D39 1.20729 -0.00023 0.00000 0.15022 0.14933 1.35663 D40 -0.90566 0.00217 0.00000 0.16003 0.15925 -0.74640 D41 1.04249 -0.00125 0.00000 0.11729 0.11701 1.15951 D42 -1.02238 -0.00091 0.00000 0.13736 0.13712 -0.88526 D43 -3.13533 0.00149 0.00000 0.14718 0.14704 -2.98829 D44 -2.97061 0.00102 0.00000 -0.03663 -0.03830 -3.00890 D45 -0.95643 0.00082 0.00000 -0.03391 -0.03564 -0.99207 D46 1.20344 0.00084 0.00000 -0.02681 -0.02946 1.17399 D47 -1.18576 -0.00005 0.00000 -0.00345 -0.00302 -1.18878 D48 0.82842 -0.00025 0.00000 -0.00073 -0.00037 0.82805 D49 2.98829 -0.00024 0.00000 0.00637 0.00582 2.99411 D50 1.56841 -0.00117 0.00000 -0.04804 -0.04771 1.52069 D51 -2.70060 -0.00137 0.00000 -0.04532 -0.04506 -2.74566 D52 -0.54073 -0.00136 0.00000 -0.03822 -0.03887 -0.57960 D53 1.81356 0.00001 0.00000 -0.04232 -0.04023 1.77334 D54 -1.17383 0.00004 0.00000 -0.03833 -0.03504 -1.20887 D55 0.00901 -0.00023 0.00000 -0.01533 -0.01529 -0.00629 D56 -2.97839 -0.00021 0.00000 -0.01133 -0.01011 -2.98849 D57 -2.71769 -0.00028 0.00000 0.01532 0.01450 -2.70319 D58 0.57810 -0.00025 0.00000 0.01932 0.01969 0.59779 D59 -1.18028 -0.00025 0.00000 -0.01425 -0.01188 -1.19216 D60 2.99266 0.00047 0.00000 -0.02419 -0.02274 2.96992 D61 0.97550 0.00033 0.00000 -0.02299 -0.02156 0.95394 D62 -2.94514 -0.00051 0.00000 -0.00396 -0.00312 -2.94825 D63 1.22781 0.00021 0.00000 -0.01390 -0.01398 1.21383 D64 -0.78935 0.00008 0.00000 -0.01270 -0.01280 -0.80215 D65 0.57370 -0.00181 0.00000 -0.01186 -0.01156 0.56215 D66 -1.53654 -0.00108 0.00000 -0.02180 -0.02242 -1.55896 D67 2.72949 -0.00122 0.00000 -0.02060 -0.02124 2.70825 D68 1.12376 0.00067 0.00000 -0.03371 -0.03687 1.08689 D69 -1.83204 0.00049 0.00000 -0.04016 -0.04212 -1.87416 D70 2.93630 -0.00024 0.00000 -0.00647 -0.00753 2.92877 D71 -0.01951 -0.00042 0.00000 -0.01292 -0.01278 -0.03228 D72 -0.58746 0.00024 0.00000 -0.00641 -0.00673 -0.59419 D73 2.73992 0.00006 0.00000 -0.01286 -0.01198 2.72794 D74 -0.01527 -0.00116 0.00000 0.01781 0.01750 0.00223 D75 2.07667 -0.00110 0.00000 0.03765 0.03795 2.11462 D76 -2.17733 -0.00072 0.00000 0.03359 0.03398 -2.14335 D77 -2.11043 -0.00061 0.00000 0.04187 0.04125 -2.06919 D78 -0.01849 -0.00056 0.00000 0.06171 0.06169 0.04321 D79 2.01070 -0.00018 0.00000 0.05765 0.05772 2.06842 D80 2.14025 -0.00018 0.00000 0.03802 0.03729 2.17755 D81 -2.05099 -0.00012 0.00000 0.05786 0.05774 -1.99324 D82 -0.02180 0.00026 0.00000 0.05380 0.05377 0.03197 D83 -0.00468 -0.00003 0.00000 0.00336 0.00349 -0.00120 D84 2.95242 0.00032 0.00000 0.00868 0.00764 2.96006 D85 -2.99234 0.00009 0.00000 0.00595 0.00721 -2.98514 D86 -0.03524 0.00044 0.00000 0.01127 0.01136 -0.02388 Item Value Threshold Converged? Maximum Force 0.019817 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.423752 0.001800 NO RMS Displacement 0.095719 0.001200 NO Predicted change in Energy=-3.076058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.036757 -0.183903 0.352876 2 6 0 1.336820 -1.202709 -0.328896 3 6 0 1.441835 1.046513 0.022118 4 8 0 1.991186 2.047366 0.452875 5 8 0 1.778585 -2.333710 -0.202684 6 6 0 0.266879 0.798815 -0.869129 7 1 0 -0.015212 1.573572 -1.588877 8 6 0 0.194686 -0.598095 -1.058444 9 1 0 -0.304501 -1.109140 -1.882249 10 6 0 -1.449844 1.342821 0.241875 11 1 0 -1.394051 2.436531 0.101717 12 6 0 -1.281229 -1.353158 0.372311 13 1 0 -1.037252 -2.426642 0.319768 14 6 0 -2.492811 0.637132 -0.555975 15 1 0 -3.486685 0.968069 -0.140342 16 1 0 -2.463304 0.968929 -1.627112 17 6 0 -2.401254 -0.881649 -0.487286 18 1 0 -3.364688 -1.297640 -0.081625 19 1 0 -2.292472 -1.305273 -1.521683 20 6 0 -0.982835 0.800468 1.414070 21 1 0 -0.552983 1.434602 2.204365 22 6 0 -0.887530 -0.591714 1.501033 23 1 0 -0.364786 -1.066118 2.344736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411627 0.000000 3 C 1.406150 2.278868 0.000000 4 O 2.233973 3.406222 1.220264 0.000000 5 O 2.235391 1.220758 3.404387 4.434950 0.000000 6 C 2.364635 2.332964 1.495392 2.505954 3.541485 7 H 3.327116 3.335157 2.235191 2.901528 4.517310 8 C 2.357246 1.484004 2.329749 3.536942 2.500685 9 H 3.366503 2.261768 3.364988 4.548243 2.942747 10 C 3.807833 3.817197 2.915116 3.518748 4.912970 11 H 4.324373 4.570246 3.159230 3.425578 5.737028 12 C 3.518035 2.714499 3.646387 4.720037 3.264133 13 H 3.805326 2.748635 4.277532 5.404248 2.865402 14 C 4.692238 4.254721 3.997902 4.807573 5.214935 15 H 5.663808 5.292828 4.931821 5.614611 6.215200 16 H 5.049745 4.565338 4.239822 5.033075 5.561479 17 C 4.570413 3.755179 4.329739 5.362514 4.434021 18 H 5.532162 4.708963 5.348690 6.337203 5.247986 19 H 4.849089 3.821651 4.675390 5.786950 4.401244 20 C 3.348591 3.525826 2.806617 3.365033 4.479109 21 H 3.571320 4.116331 2.981966 3.148967 5.042844 22 C 3.167969 2.944433 3.208882 4.043560 3.611837 23 H 3.242409 3.172133 3.622381 4.338608 3.562328 6 7 8 9 10 6 C 0.000000 7 H 1.094468 0.000000 8 C 1.411527 2.245340 0.000000 9 H 2.234542 2.714166 1.090417 0.000000 10 C 2.115990 2.337321 2.857003 3.440324 0.000000 11 H 2.526529 2.346062 3.616492 4.206546 1.104065 12 C 2.927251 3.743635 2.189865 2.469126 2.704394 13 H 3.676657 4.548538 2.600140 2.668635 3.792776 14 C 2.782103 2.842939 3.000150 3.097930 1.490752 15 H 3.827405 3.809989 4.104666 4.180351 2.106004 16 H 2.838552 2.521945 3.137492 3.007307 2.158706 17 C 3.176271 3.596500 2.673113 2.528646 2.526881 18 H 4.266564 4.662044 3.756686 3.555633 3.277700 19 H 3.376876 3.671263 2.626908 2.029902 3.291286 20 C 2.602842 3.248334 3.075039 3.869427 1.373421 21 H 3.243882 3.833692 3.916222 4.820040 2.159664 22 C 2.980587 3.872589 2.778877 3.471923 2.375732 23 H 3.769072 4.750102 3.480473 4.227634 3.376738 11 12 13 14 15 11 H 0.000000 12 C 3.801012 0.000000 13 H 4.881118 1.102114 0.000000 14 C 2.208545 2.508167 3.503183 0.000000 15 H 2.567897 3.242676 4.211353 1.126968 0.000000 16 H 2.507191 3.284369 4.165798 1.121738 1.804937 17 C 3.517343 1.488518 2.213333 1.523088 2.172553 18 H 4.226235 2.133060 2.617771 2.174517 2.269751 19 H 4.176564 2.147585 2.494792 2.178456 2.915877 20 C 2.137305 2.410893 3.408035 2.487525 2.951873 21 H 2.476366 3.414435 4.323821 3.466752 3.784430 22 C 3.374155 1.417324 2.187410 2.884141 3.447121 23 H 4.284749 2.193791 2.530560 3.980411 4.478815 16 17 18 19 20 16 H 0.000000 17 C 2.174326 0.000000 18 H 2.887622 1.125084 0.000000 19 H 2.283045 1.123062 1.795404 0.000000 20 C 3.386585 2.908021 3.508901 3.842908 0.000000 21 H 4.306553 4.003263 4.538346 4.941273 1.100666 22 C 3.834575 2.515718 3.023153 3.408789 1.398148 23 H 4.931609 3.493076 3.865261 4.326935 2.175377 21 22 23 21 H 0.000000 22 C 2.170842 0.000000 23 H 2.511717 1.100070 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 -2.115030 0.054906 0.257844 2 6 0 -1.422230 1.178270 -0.242931 3 6 0 -1.480450 -1.099834 -0.233220 4 8 0 -2.016249 -2.164892 0.026809 5 8 0 -1.895585 2.268407 0.035971 6 6 0 -0.287791 -0.697710 -1.040719 7 1 0 0.033538 -1.350439 -1.858371 8 6 0 -0.245462 0.713002 -1.018178 9 1 0 0.263419 1.351426 -1.740995 10 6 0 1.410539 -1.365706 0.030201 11 1 0 1.386135 -2.427193 -0.272469 12 6 0 1.170737 1.276585 0.554165 13 1 0 0.901439 2.340617 0.654010 14 6 0 2.457212 -0.527477 -0.621098 15 1 0 3.447157 -0.896070 -0.228412 16 1 0 2.465796 -0.696331 -1.730021 17 6 0 2.325682 0.961845 -0.330553 18 1 0 3.266734 1.332520 0.162231 19 1 0 2.235061 1.532677 -1.293469 20 6 0 0.897695 -1.014044 1.254786 21 1 0 0.462121 -1.767721 1.928368 22 6 0 0.765090 0.347319 1.544480 23 1 0 0.207377 0.679651 2.432548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595200 0.8667369 0.6551204 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 469.4020515091 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 -0.039132 0.003201 -0.011256 Ang= -4.68 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) = -0.470210998639E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000899081 0.000032310 -0.001047869 2 6 -0.000290993 0.000340755 0.000035694 3 6 0.000576323 -0.000256593 -0.002353264 4 8 -0.000866601 0.000348504 0.001615584 5 8 -0.000054228 -0.000447416 0.000419901 6 6 -0.000651546 0.000160320 -0.004276738 7 1 -0.001029149 -0.001443997 -0.001664300 8 6 0.001169629 0.001588126 0.006173737 9 1 0.002552526 -0.000877381 -0.001042652 10 6 -0.006881723 0.015134906 -0.019016377 11 1 -0.000875061 0.000721666 -0.001715856 12 6 0.006923666 0.013587939 0.017220081 13 1 0.000282622 0.000874791 0.000576432 14 6 -0.001184274 0.000139931 -0.000901801 15 1 -0.000451051 -0.000600417 -0.001028983 16 1 0.001246253 0.000679130 0.000315817 17 6 -0.000236895 0.001396112 0.001278081 18 1 0.000203805 0.000239181 0.001212842 19 1 -0.001662395 -0.000410587 -0.000114698 20 6 0.007182872 -0.017768951 0.023335728 21 1 0.000589838 0.000208060 0.000571295 22 6 -0.006601647 -0.013321646 -0.018670101 23 1 -0.000841052 -0.000324741 -0.000922553 ------------------------------------------------------------------- Cartesian Forces: Max 0.023335728 RMS 0.006321699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024632117 RMS 0.002959465 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08237 -0.00036 0.00180 0.00891 0.01024 Eigenvalues --- 0.01060 0.01272 0.01563 0.01928 0.02212 Eigenvalues --- 0.02441 0.02873 0.03073 0.03345 0.03395 Eigenvalues --- 0.03631 0.03670 0.03737 0.03986 0.04044 Eigenvalues --- 0.04232 0.04341 0.04672 0.04805 0.05425 Eigenvalues --- 0.05894 0.06835 0.06983 0.07259 0.07311 Eigenvalues --- 0.08481 0.09817 0.10164 0.10277 0.10738 Eigenvalues --- 0.13714 0.15317 0.16983 0.17255 0.23748 Eigenvalues --- 0.28104 0.29384 0.30020 0.31686 0.32351 Eigenvalues --- 0.32412 0.32478 0.33366 0.33569 0.34290 Eigenvalues --- 0.36300 0.36489 0.36620 0.37054 0.38106 Eigenvalues --- 0.41475 0.41520 0.45484 0.51172 0.59537 Eigenvalues --- 0.71037 1.18840 1.19668 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D6 D9 1 -0.58112 -0.56582 0.13228 -0.13014 -0.12809 D73 D72 D20 D65 D57 1 -0.12616 -0.12513 -0.12184 0.11979 0.11782 RFO step: Lambda0=4.651679679D-08 Lambda=-5.59165614D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12631346 RMS(Int)= 0.00729803 Iteration 2 RMS(Cart)= 0.01074986 RMS(Int)= 0.00250865 Iteration 3 RMS(Cart)= 0.00007118 RMS(Int)= 0.00250827 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00250827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66759 -0.00038 0.00000 -0.00572 -0.00515 2.66244 R2 2.65724 0.00024 0.00000 0.00393 0.00401 2.66125 R3 2.30690 0.00044 0.00000 -0.00028 -0.00028 2.30662 R4 2.80436 -0.00031 0.00000 0.00921 0.00949 2.81385 R5 2.30596 0.00047 0.00000 0.00035 0.00035 2.30631 R6 2.82588 -0.00014 0.00000 -0.00999 -0.01051 2.81537 R7 2.06825 0.00034 0.00000 -0.00259 -0.00259 2.06566 R8 2.66740 -0.00131 0.00000 -0.00356 -0.00491 2.66249 R9 3.99864 0.00140 0.00000 0.07534 0.07466 4.07330 R10 2.06059 0.00003 0.00000 0.00385 0.00385 2.06444 R11 4.13824 0.00204 0.00000 -0.05406 -0.05400 4.08425 R12 2.08638 0.00089 0.00000 -0.00259 -0.00259 2.08379 R13 2.81711 -0.00127 0.00000 -0.00236 -0.00263 2.81449 R14 2.59539 0.02463 0.00000 0.02074 0.02138 2.61677 R15 2.08269 -0.00082 0.00000 0.00036 0.00036 2.08305 R16 2.81289 0.00234 0.00000 0.00366 0.00426 2.81715 R17 2.67835 -0.02171 0.00000 -0.03228 -0.03238 2.64597 R18 2.12966 -0.00016 0.00000 -0.00123 -0.00123 2.12843 R19 2.11978 -0.00007 0.00000 0.00125 0.00125 2.12103 R20 2.87822 -0.00035 0.00000 -0.00078 -0.00036 2.87786 R21 2.12610 0.00017 0.00000 0.00108 0.00108 2.12718 R22 2.12228 0.00010 0.00000 -0.00057 -0.00057 2.12171 R23 2.07996 0.00076 0.00000 0.00021 0.00021 2.08017 R24 2.64212 -0.00220 0.00000 -0.00201 -0.00145 2.64066 R25 2.07883 -0.00097 0.00000 0.00113 0.00113 2.07996 A1 1.88403 -0.00027 0.00000 -0.00011 -0.00016 1.88387 A2 2.02561 0.00027 0.00000 0.00207 0.00207 2.02767 A3 1.90181 -0.00066 0.00000 0.00169 0.00168 1.90349 A4 2.35577 0.00039 0.00000 -0.00375 -0.00374 2.35202 A5 2.03106 -0.00028 0.00000 -0.00292 -0.00226 2.02880 A6 1.90464 0.00060 0.00000 -0.00036 -0.00164 1.90300 A7 2.34615 -0.00030 0.00000 0.00424 0.00473 2.35089 A8 2.06826 0.00041 0.00000 0.02977 0.02767 2.09593 A9 1.85881 -0.00104 0.00000 0.00632 0.00810 1.86691 A10 1.85662 0.00065 0.00000 -0.09320 -0.08895 1.76767 A11 2.21326 0.00076 0.00000 -0.00524 -0.00573 2.20753 A12 1.52497 0.00004 0.00000 0.00319 0.00906 1.53402 A13 1.85809 -0.00071 0.00000 0.02776 0.01659 1.87467 A14 1.87329 0.00138 0.00000 -0.00472 -0.00638 1.86691 A15 2.13270 -0.00061 0.00000 -0.02081 -0.02136 2.11133 A16 1.62787 -0.00080 0.00000 0.08374 0.08946 1.71733 A17 2.20007 -0.00109 0.00000 0.00079 0.00172 2.20179 A18 1.86301 0.00069 0.00000 0.02891 0.01728 1.88029 A19 1.59426 0.00073 0.00000 -0.04373 -0.03953 1.55474 A20 1.71836 0.00004 0.00000 -0.01198 -0.00770 1.71066 A21 1.73646 0.00153 0.00000 -0.06227 -0.06511 1.67134 A22 1.64158 -0.00157 0.00000 0.03926 0.03600 1.67759 A23 2.02234 -0.00050 0.00000 0.00811 0.00702 2.02935 A24 2.07414 0.00445 0.00000 0.01454 0.01399 2.08813 A25 2.10336 -0.00390 0.00000 -0.00795 -0.00641 2.09696 A26 1.72692 -0.00017 0.00000 -0.01510 -0.01096 1.71597 A27 1.59140 -0.00096 0.00000 0.05459 0.05153 1.64293 A28 1.71920 0.00246 0.00000 -0.02730 -0.02969 1.68951 A29 2.03485 0.00022 0.00000 -0.00368 -0.00397 2.03088 A30 2.09412 -0.00319 0.00000 0.00059 0.00010 2.09422 A31 2.09293 0.00254 0.00000 -0.00076 0.00042 2.09335 A32 1.85522 0.00184 0.00000 0.01512 0.01542 1.87065 A33 1.93118 -0.00066 0.00000 -0.00687 -0.00632 1.92486 A34 1.98870 -0.00217 0.00000 -0.00414 -0.00548 1.98323 A35 1.86347 -0.00033 0.00000 -0.00491 -0.00509 1.85837 A36 1.90626 -0.00046 0.00000 -0.00226 -0.00023 1.90602 A37 1.91392 0.00185 0.00000 0.00326 0.00203 1.91595 A38 1.96833 0.00223 0.00000 0.01222 0.01198 1.98030 A39 1.89546 -0.00157 0.00000 -0.01343 -0.01331 1.88215 A40 1.91721 0.00037 0.00000 -0.00032 -0.00029 1.91692 A41 1.91079 0.00019 0.00000 -0.00720 -0.00543 1.90536 A42 1.91816 -0.00158 0.00000 0.00111 -0.00048 1.91768 A43 1.84998 0.00023 0.00000 0.00706 0.00702 1.85700 A44 2.11542 0.00242 0.00000 -0.00508 -0.00473 2.11069 A45 2.05949 -0.00438 0.00000 0.00545 0.00491 2.06439 A46 2.09717 0.00186 0.00000 -0.00036 -0.00048 2.09669 A47 2.05610 0.00500 0.00000 0.00688 0.00554 2.06165 A48 2.10726 -0.00324 0.00000 -0.00129 -0.00061 2.10665 A49 2.10540 -0.00169 0.00000 -0.00475 -0.00445 2.10095 D1 3.07522 0.00013 0.00000 0.03817 0.04187 3.11709 D2 -0.06314 0.00022 0.00000 0.03486 0.03748 -0.02566 D3 -3.05034 -0.00095 0.00000 -0.02492 -0.02867 -3.07901 D4 0.04384 -0.00049 0.00000 -0.00757 -0.01017 0.03368 D5 0.05901 0.00024 0.00000 -0.05001 -0.05162 0.00739 D6 2.81099 -0.00074 0.00000 -0.10834 -0.10738 2.70360 D7 -1.83761 -0.00044 0.00000 -0.10909 -0.10147 -1.93909 D8 -3.07848 0.00036 0.00000 -0.05423 -0.05718 -3.13566 D9 -0.32650 -0.00063 0.00000 -0.11256 -0.11295 -0.43945 D10 1.30808 -0.00033 0.00000 -0.11331 -0.10704 1.20104 D11 -2.63696 0.00021 0.00000 -0.07047 -0.07180 -2.70876 D12 -0.00696 0.00063 0.00000 -0.02349 -0.02214 -0.02910 D13 1.97000 -0.00036 0.00000 -0.03099 -0.03866 1.93133 D14 0.44515 0.00080 0.00000 -0.04902 -0.04879 0.39636 D15 3.07515 0.00121 0.00000 -0.00204 0.00087 3.07602 D16 -1.23108 0.00023 0.00000 -0.00954 -0.01566 -1.24674 D17 -0.03085 -0.00052 0.00000 0.04356 0.04367 0.01282 D18 -2.76356 0.00034 0.00000 0.11104 0.10994 -2.65361 D19 1.69687 -0.00066 0.00000 0.14498 0.14752 1.84438 D20 2.54343 -0.00027 0.00000 0.10968 0.11077 2.65420 D21 -0.18927 0.00059 0.00000 0.17716 0.17704 -0.01223 D22 -2.01204 -0.00041 0.00000 0.21111 0.21462 -1.79742 D23 -2.00680 -0.00047 0.00000 0.13406 0.13364 -1.87316 D24 1.54368 0.00039 0.00000 0.20155 0.19991 1.74359 D25 -0.27908 -0.00061 0.00000 0.23549 0.23748 -0.04160 D26 1.39113 0.00032 0.00000 -0.18346 -0.18306 1.20807 D27 -2.82956 0.00020 0.00000 -0.19428 -0.19282 -3.02239 D28 -0.70259 -0.00391 0.00000 -0.20469 -0.20393 -0.90652 D29 -0.68537 -0.00019 0.00000 -0.20538 -0.20582 -0.89119 D30 1.37712 -0.00031 0.00000 -0.21620 -0.21559 1.16153 D31 -2.77909 -0.00442 0.00000 -0.22660 -0.22670 -3.00579 D32 -2.91460 -0.00089 0.00000 -0.20565 -0.20598 -3.12059 D33 -0.85211 -0.00101 0.00000 -0.21647 -0.21575 -1.06786 D34 1.27486 -0.00512 0.00000 -0.22688 -0.22686 1.04800 D35 -0.97598 0.00017 0.00000 -0.17876 -0.17786 -1.15383 D36 -3.02074 0.00014 0.00000 -0.18368 -0.18242 3.08003 D37 1.15941 -0.00254 0.00000 -0.18999 -0.18835 0.97106 D38 -2.88179 -0.00113 0.00000 -0.20688 -0.20776 -3.08955 D39 1.35663 -0.00116 0.00000 -0.21180 -0.21232 1.14431 D40 -0.74640 -0.00384 0.00000 -0.21811 -0.21825 -0.96465 D41 1.15951 -0.00043 0.00000 -0.19790 -0.19819 0.96132 D42 -0.88526 -0.00046 0.00000 -0.20282 -0.20275 -1.08801 D43 -2.98829 -0.00314 0.00000 -0.20913 -0.20868 3.08621 D44 -3.00890 -0.00081 0.00000 0.01798 0.01453 -2.99437 D45 -0.99207 -0.00051 0.00000 0.01714 0.01387 -0.97820 D46 1.17399 -0.00021 0.00000 0.01292 0.00753 1.18152 D47 -1.18878 -0.00009 0.00000 -0.02721 -0.02724 -1.21602 D48 0.82805 0.00021 0.00000 -0.02805 -0.02791 0.80015 D49 2.99411 0.00052 0.00000 -0.03228 -0.03425 2.95986 D50 1.52069 0.00118 0.00000 0.01258 0.01382 1.53452 D51 -2.74566 0.00149 0.00000 0.01174 0.01316 -2.73250 D52 -0.57960 0.00179 0.00000 0.00751 0.00682 -0.57278 D53 1.77334 -0.00013 0.00000 0.03858 0.04237 1.81570 D54 -1.20887 0.00045 0.00000 0.03846 0.04454 -1.16433 D55 -0.00629 -0.00011 0.00000 0.02701 0.02700 0.02072 D56 -2.98849 0.00048 0.00000 0.02689 0.02917 -2.95932 D57 -2.70319 -0.00014 0.00000 -0.01217 -0.01353 -2.71672 D58 0.59779 0.00044 0.00000 -0.01229 -0.01136 0.58643 D59 -1.19216 0.00007 0.00000 -0.01754 -0.01236 -1.20453 D60 2.96992 -0.00053 0.00000 -0.00701 -0.00390 2.96602 D61 0.95394 -0.00013 0.00000 -0.00775 -0.00469 0.94925 D62 -2.94825 0.00072 0.00000 -0.02815 -0.02606 -2.97431 D63 1.21383 0.00012 0.00000 -0.01763 -0.01760 1.19623 D64 -0.80215 0.00052 0.00000 -0.01837 -0.01839 -0.82053 D65 0.56215 0.00269 0.00000 -0.01717 -0.01626 0.54589 D66 -1.55896 0.00208 0.00000 -0.00664 -0.00780 -1.56675 D67 2.70825 0.00248 0.00000 -0.00738 -0.00859 2.69967 D68 1.08689 0.00020 0.00000 0.05958 0.05402 1.14091 D69 -1.87416 -0.00014 0.00000 0.05486 0.05145 -1.82271 D70 2.92877 0.00057 0.00000 0.02421 0.02226 2.95103 D71 -0.03228 0.00023 0.00000 0.01950 0.01969 -0.01259 D72 -0.59419 -0.00068 0.00000 0.01193 0.01125 -0.58294 D73 2.72794 -0.00103 0.00000 0.00722 0.00868 2.73662 D74 0.00223 0.00089 0.00000 0.01282 0.01268 0.01491 D75 2.11462 0.00052 0.00000 -0.00120 -0.00017 2.11445 D76 -2.14335 0.00000 0.00000 0.00381 0.00489 -2.13845 D77 -2.06919 0.00027 0.00000 -0.00213 -0.00320 -2.07239 D78 0.04321 -0.00011 0.00000 -0.01614 -0.01605 0.02716 D79 2.06842 -0.00062 0.00000 -0.01113 -0.01099 2.05744 D80 2.17755 -0.00013 0.00000 0.00323 0.00191 2.17946 D81 -1.99324 -0.00050 0.00000 -0.01078 -0.01094 -2.00418 D82 0.03197 -0.00102 0.00000 -0.00577 -0.00587 0.02610 D83 -0.00120 -0.00041 0.00000 0.00539 0.00547 0.00427 D84 2.96006 -0.00024 0.00000 0.01047 0.00844 2.96850 D85 -2.98514 0.00010 0.00000 0.00574 0.00803 -2.97711 D86 -0.02388 0.00028 0.00000 0.01082 0.01100 -0.01288 Item Value Threshold Converged? Maximum Force 0.024632 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.603555 0.001800 NO RMS Displacement 0.131173 0.001200 NO Predicted change in Energy=-4.983358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068215 -0.003113 0.339917 2 6 0 1.402835 -1.131854 -0.177977 3 6 0 1.403011 1.145876 -0.129722 4 8 0 1.898305 2.218755 0.175416 5 8 0 1.875650 -2.217903 0.116704 6 6 0 0.231289 0.727960 -0.949486 7 1 0 -0.168100 1.397357 -1.715816 8 6 0 0.238036 -0.680417 -0.988316 9 1 0 -0.166196 -1.305042 -1.788249 10 6 0 -1.405650 1.330431 0.316861 11 1 0 -1.281822 2.421802 0.219366 12 6 0 -1.340728 -1.382311 0.310155 13 1 0 -1.161002 -2.465128 0.208776 14 6 0 -2.474297 0.711217 -0.515464 15 1 0 -3.462378 1.050776 -0.094767 16 1 0 -2.424569 1.102068 -1.566438 17 6 0 -2.432218 -0.811037 -0.529307 18 1 0 -3.410468 -1.211374 -0.142194 19 1 0 -2.333990 -1.180590 -1.584943 20 6 0 -0.953423 0.689103 1.457770 21 1 0 -0.488665 1.255967 2.278976 22 6 0 -0.919681 -0.707860 1.462701 23 1 0 -0.418841 -1.249614 2.279480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408901 0.000000 3 C 1.408273 2.278241 0.000000 4 O 2.234419 3.405431 1.220449 0.000000 5 O 2.234323 1.220612 3.405749 4.437105 0.000000 6 C 2.360365 2.329518 1.489832 2.503362 3.538191 7 H 3.344916 3.351074 2.246626 2.919159 4.539290 8 C 2.360614 1.489027 2.330171 3.537791 2.503340 9 H 3.349134 2.254956 3.349645 4.531588 2.937907 10 C 3.721103 3.767665 2.849925 3.424215 4.837114 11 H 4.137329 4.471436 2.993021 3.186906 5.613113 12 C 3.677494 2.797881 3.756770 4.845325 3.328773 13 H 4.062827 2.915554 4.441632 5.594573 3.048090 14 C 4.677217 4.306154 3.920618 4.676499 5.282180 15 H 5.646866 5.333020 4.866444 5.493096 6.262869 16 H 5.004071 4.644056 4.088575 4.792525 5.687448 17 C 4.654266 3.864452 4.324137 5.331952 4.577590 18 H 5.631012 4.814093 5.359698 6.328486 5.387316 19 H 4.946812 3.993218 4.636302 5.706728 4.657542 20 C 3.295308 3.397574 2.877769 3.480894 4.272330 21 H 3.447154 3.913577 3.064700 3.324087 4.725800 22 C 3.268767 2.875009 3.371506 4.261834 3.450481 23 H 3.391330 3.061286 3.855097 4.671813 3.298466 6 7 8 9 10 6 C 0.000000 7 H 1.093099 0.000000 8 C 1.408928 2.238604 0.000000 9 H 2.234863 2.703370 1.092453 0.000000 10 C 2.155499 2.380711 2.906665 3.593529 0.000000 11 H 2.554373 2.456582 3.659539 4.377728 1.102692 12 C 2.917392 3.634029 2.161290 2.405992 2.713527 13 H 3.670948 4.428171 2.564280 2.514667 3.804971 14 C 2.740229 2.688899 3.084961 3.318526 1.489362 15 H 3.804988 3.687843 4.181928 4.391193 2.116075 16 H 2.752121 2.280606 3.255910 3.308116 2.153407 17 C 3.104728 3.378023 2.712565 2.638908 2.521057 18 H 4.204180 4.449125 3.782779 3.639172 3.269678 19 H 3.259912 3.369573 2.687277 2.180861 3.283885 20 C 2.683270 3.345147 3.046063 3.890113 1.384733 21 H 3.349641 4.010127 3.866895 4.817165 2.167096 22 C 3.033968 3.885845 2.710820 3.390139 2.388252 23 H 3.841835 4.799138 3.381414 4.075945 3.388554 11 12 13 14 15 11 H 0.000000 12 C 3.805652 0.000000 13 H 4.888435 1.102304 0.000000 14 C 2.210899 2.519818 3.512611 0.000000 15 H 2.594844 3.253502 4.213081 1.126317 0.000000 16 H 2.497332 3.296734 4.180058 1.122401 1.801525 17 C 3.512146 1.490772 2.212866 1.522898 2.171728 18 H 4.226325 2.125479 2.599073 2.170737 2.263242 19 H 4.164111 2.149107 2.498673 2.177707 2.910821 20 C 2.154933 2.399538 3.398861 2.491426 2.972547 21 H 2.496049 3.400409 4.310954 3.471079 3.810477 22 C 3.387007 1.400188 2.172224 2.888555 3.461765 23 H 4.297453 2.178469 2.513184 3.985156 4.493547 16 17 18 19 20 16 H 0.000000 17 C 2.176160 0.000000 18 H 2.890066 1.125654 0.000000 19 H 2.284530 1.122758 1.800355 0.000000 20 C 3.388311 2.895813 3.494105 3.828815 0.000000 21 H 4.307972 3.992038 4.526232 4.926654 1.100779 22 C 3.836172 2.503300 3.005534 3.392917 1.397380 23 H 4.934009 3.483579 3.849130 4.313506 2.172466 21 22 23 21 H 0.000000 22 C 2.169954 0.000000 23 H 2.506554 1.100666 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 -2.139598 0.030273 0.233963 2 6 0 -1.439707 1.154182 -0.247682 3 6 0 -1.483853 -1.123606 -0.236988 4 8 0 -2.007071 -2.191532 0.037372 5 8 0 -1.899715 2.244248 0.052388 6 6 0 -0.283223 -0.715184 -1.018829 7 1 0 0.123688 -1.379784 -1.785378 8 6 0 -0.262540 0.693504 -1.034609 9 1 0 0.174354 1.322967 -1.813296 10 6 0 1.308055 -1.369084 0.279796 11 1 0 1.166416 -2.456183 0.161126 12 6 0 1.294191 1.344165 0.316096 13 1 0 1.137538 2.431711 0.227908 14 6 0 2.409771 -0.757249 -0.513979 15 1 0 3.379835 -1.122367 -0.073237 16 1 0 2.380553 -1.130232 -1.572192 17 6 0 2.396612 0.765559 -0.503832 18 1 0 3.371608 1.140831 -0.084723 19 1 0 2.333296 1.153748 -1.555443 20 6 0 0.837897 -0.737517 1.418901 21 1 0 0.341028 -1.308417 2.218219 22 6 0 0.830226 0.659580 1.445967 23 1 0 0.318191 1.197715 2.258184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598515 0.8606665 0.6522592 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 468.9301146995 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 0.046444 -0.001592 0.009631 Ang= 5.44 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) = -0.511617444046E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000582136 -0.000051319 -0.000394571 2 6 -0.000400988 -0.000426679 0.000138639 3 6 0.000380423 -0.000015418 -0.001090836 4 8 -0.000593179 0.000268048 0.000976246 5 8 0.000236041 -0.000226713 -0.000212573 6 6 -0.000263771 0.000300579 -0.001210257 7 1 0.000041564 -0.000562186 -0.000687499 8 6 0.000500530 0.000513431 0.001473112 9 1 0.000569823 -0.000236398 -0.000133323 10 6 -0.001955491 0.006011065 -0.006292269 11 1 -0.000390127 0.000405634 -0.000575461 12 6 0.001870733 0.004394889 0.005766466 13 1 0.000068375 0.000296726 0.000213178 14 6 -0.000722275 -0.000287614 -0.000889876 15 1 -0.000150971 -0.000239016 -0.000202381 16 1 0.000343963 0.000242954 0.000119938 17 6 0.000272457 -0.000127953 0.000430377 18 1 0.000100208 -0.000014996 0.000339347 19 1 -0.000538953 -0.000074449 -0.000056131 20 6 0.002222799 -0.005889694 0.008394275 21 1 0.000337842 0.000127571 0.000068976 22 6 -0.002024259 -0.004322701 -0.005947124 23 1 -0.000486881 -0.000085762 -0.000228252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008394275 RMS 0.002142425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008844078 RMS 0.000989831 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08250 -0.00068 0.00349 0.00817 0.01028 Eigenvalues --- 0.01039 0.01305 0.01545 0.01914 0.02214 Eigenvalues --- 0.02440 0.02871 0.03070 0.03369 0.03394 Eigenvalues --- 0.03641 0.03670 0.03740 0.03971 0.04033 Eigenvalues --- 0.04253 0.04325 0.04687 0.04803 0.05471 Eigenvalues --- 0.05940 0.06831 0.06989 0.07271 0.07327 Eigenvalues --- 0.08458 0.09805 0.10175 0.10299 0.10769 Eigenvalues --- 0.13734 0.15348 0.16987 0.17300 0.23762 Eigenvalues --- 0.28143 0.29393 0.30028 0.31689 0.32351 Eigenvalues --- 0.32412 0.32479 0.33376 0.33576 0.34302 Eigenvalues --- 0.36306 0.36528 0.36687 0.37058 0.38127 Eigenvalues --- 0.41498 0.41584 0.47407 0.51211 0.59620 Eigenvalues --- 0.71137 1.18841 1.19670 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D73 D72 1 0.57595 0.57251 -0.12998 0.12503 0.12476 D6 D20 D9 D11 D57 1 0.12417 0.12219 0.12009 -0.12007 -0.11875 RFO step: Lambda0=5.244341320D-08 Lambda=-7.14910970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06640106 RMS(Int)= 0.00248365 Iteration 2 RMS(Cart)= 0.00317272 RMS(Int)= 0.00062844 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00062844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 0.00022 0.00000 0.00039 0.00075 2.66319 R2 2.66125 0.00047 0.00000 0.00146 0.00182 2.66307 R3 2.30662 0.00024 0.00000 -0.00019 -0.00019 2.30643 R4 2.81385 -0.00010 0.00000 0.00062 0.00049 2.81435 R5 2.30631 0.00024 0.00000 0.00053 0.00053 2.30684 R6 2.81537 0.00001 0.00000 -0.00099 -0.00112 2.81425 R7 2.06566 0.00012 0.00000 -0.00050 -0.00050 2.06516 R8 2.66249 0.00011 0.00000 -0.00110 -0.00180 2.66069 R9 4.07330 0.00066 0.00000 0.00865 0.00856 4.08186 R10 2.06444 0.00002 0.00000 0.00147 0.00147 2.06590 R11 4.08425 0.00099 0.00000 0.01283 0.01276 4.09701 R12 2.08379 0.00041 0.00000 -0.00155 -0.00155 2.08224 R13 2.81449 0.00028 0.00000 0.00520 0.00520 2.81969 R14 2.61677 0.00884 0.00000 0.03493 0.03506 2.65183 R15 2.08305 -0.00030 0.00000 0.00082 0.00082 2.08387 R16 2.81715 0.00041 0.00000 -0.00007 -0.00016 2.81699 R17 2.64597 -0.00651 0.00000 -0.02288 -0.02267 2.62331 R18 2.12843 -0.00002 0.00000 0.00110 0.00110 2.12953 R19 2.12103 -0.00001 0.00000 -0.00224 -0.00224 2.11879 R20 2.87786 0.00000 0.00000 -0.00030 -0.00040 2.87746 R21 2.12718 0.00003 0.00000 -0.00068 -0.00068 2.12650 R22 2.12171 0.00003 0.00000 0.00139 0.00139 2.12309 R23 2.08017 0.00026 0.00000 -0.00126 -0.00126 2.07891 R24 2.64066 -0.00019 0.00000 -0.00080 -0.00044 2.64022 R25 2.07996 -0.00035 0.00000 0.00025 0.00025 2.08021 A1 1.88387 0.00004 0.00000 0.00023 0.00044 1.88431 A2 2.02767 0.00022 0.00000 0.00150 0.00155 2.02922 A3 1.90349 -0.00033 0.00000 -0.00140 -0.00185 1.90164 A4 2.35202 0.00011 0.00000 -0.00007 -0.00002 2.35200 A5 2.02880 0.00000 0.00000 0.00016 0.00025 2.02905 A6 1.90300 0.00009 0.00000 0.00008 -0.00033 1.90267 A7 2.35089 -0.00009 0.00000 0.00045 0.00054 2.35142 A8 2.09593 0.00019 0.00000 0.01071 0.01061 2.10654 A9 1.86691 -0.00033 0.00000 -0.00016 0.00012 1.86702 A10 1.76767 0.00024 0.00000 -0.04154 -0.04065 1.72702 A11 2.20753 0.00017 0.00000 -0.00322 -0.00345 2.20408 A12 1.53402 -0.00003 0.00000 0.00030 0.00074 1.53476 A13 1.87467 -0.00021 0.00000 0.02408 0.02282 1.89750 A14 1.86691 0.00054 0.00000 0.00137 0.00170 1.86861 A15 2.11133 -0.00030 0.00000 -0.01729 -0.01734 2.09399 A16 1.71733 -0.00020 0.00000 0.04897 0.04979 1.76711 A17 2.20179 -0.00039 0.00000 0.00693 0.00655 2.20834 A18 1.88029 0.00019 0.00000 -0.02122 -0.02255 1.85774 A19 1.55474 0.00026 0.00000 -0.00649 -0.00578 1.54895 A20 1.71066 0.00006 0.00000 -0.00682 -0.00659 1.70407 A21 1.67134 0.00028 0.00000 0.01093 0.01039 1.68174 A22 1.67759 -0.00040 0.00000 0.00749 0.00773 1.68532 A23 2.02935 -0.00006 0.00000 0.00736 0.00811 2.03746 A24 2.08813 0.00134 0.00000 0.01302 0.01321 2.10134 A25 2.09696 -0.00126 0.00000 -0.02516 -0.02609 2.07087 A26 1.71597 -0.00004 0.00000 0.01034 0.01055 1.72651 A27 1.64293 -0.00050 0.00000 -0.02103 -0.02164 1.62129 A28 1.68951 0.00094 0.00000 0.00179 0.00215 1.69167 A29 2.03088 -0.00014 0.00000 -0.01227 -0.01142 2.01946 A30 2.09422 -0.00110 0.00000 -0.00560 -0.00543 2.08878 A31 2.09335 0.00109 0.00000 0.02129 0.02029 2.11364 A32 1.87065 0.00059 0.00000 -0.00736 -0.00639 1.86426 A33 1.92486 -0.00020 0.00000 0.00116 0.00236 1.92722 A34 1.98323 -0.00072 0.00000 -0.00012 -0.00380 1.97943 A35 1.85837 -0.00009 0.00000 0.00640 0.00588 1.86425 A36 1.90602 -0.00018 0.00000 -0.00740 -0.00644 1.89959 A37 1.91595 0.00064 0.00000 0.00726 0.00840 1.92436 A38 1.98030 0.00084 0.00000 0.00115 -0.00254 1.97776 A39 1.88215 -0.00059 0.00000 0.00498 0.00610 1.88826 A40 1.91692 0.00012 0.00000 -0.00020 0.00090 1.91782 A41 1.90536 0.00006 0.00000 0.00318 0.00432 1.90968 A42 1.91768 -0.00056 0.00000 -0.00524 -0.00419 1.91349 A43 1.85700 0.00008 0.00000 -0.00398 -0.00454 1.85246 A44 2.11069 0.00081 0.00000 -0.00158 -0.00118 2.10952 A45 2.06439 -0.00169 0.00000 -0.00900 -0.00988 2.05452 A46 2.09669 0.00083 0.00000 0.00887 0.00926 2.10595 A47 2.06165 0.00157 0.00000 0.01009 0.00928 2.07093 A48 2.10665 -0.00101 0.00000 -0.00471 -0.00434 2.10231 A49 2.10095 -0.00052 0.00000 -0.00358 -0.00322 2.09773 D1 3.11709 -0.00009 0.00000 -0.02814 -0.02787 3.08922 D2 -0.02566 0.00004 0.00000 -0.00356 -0.00336 -0.02902 D3 -3.07901 -0.00043 0.00000 -0.02274 -0.02303 -3.10203 D4 0.03368 -0.00025 0.00000 -0.00267 -0.00287 0.03080 D5 0.00739 0.00020 0.00000 0.00873 0.00861 0.01601 D6 2.70360 -0.00020 0.00000 -0.00662 -0.00650 2.69710 D7 -1.93909 -0.00008 0.00000 0.01239 0.01293 -1.92616 D8 -3.13566 0.00037 0.00000 0.03979 0.03957 -3.09609 D9 -0.43945 -0.00003 0.00000 0.02444 0.02446 -0.41500 D10 1.20104 0.00009 0.00000 0.04345 0.04388 1.24492 D11 -2.70876 0.00031 0.00000 -0.00427 -0.00432 -2.71308 D12 -0.02910 0.00039 0.00000 0.00818 0.00832 -0.02078 D13 1.93133 0.00015 0.00000 0.01752 0.01687 1.94820 D14 0.39636 0.00054 0.00000 0.02104 0.02111 0.41746 D15 3.07602 0.00062 0.00000 0.03350 0.03374 3.10976 D16 -1.24674 0.00038 0.00000 0.04283 0.04229 -1.20445 D17 0.01282 -0.00035 0.00000 -0.00999 -0.01000 0.00282 D18 -2.65361 0.00003 0.00000 0.01450 0.01441 -2.63920 D19 1.84438 -0.00028 0.00000 0.03711 0.03740 1.88178 D20 2.65420 -0.00027 0.00000 0.00838 0.00847 2.66267 D21 -0.01223 0.00011 0.00000 0.03287 0.03288 0.02065 D22 -1.79742 -0.00019 0.00000 0.05548 0.05587 -1.74155 D23 -1.87316 -0.00039 0.00000 0.02683 0.02641 -1.84675 D24 1.74359 -0.00001 0.00000 0.05132 0.05082 1.79441 D25 -0.04160 -0.00032 0.00000 0.07393 0.07381 0.03221 D26 1.20807 0.00021 0.00000 -0.04814 -0.04771 1.16036 D27 -3.02239 0.00022 0.00000 -0.03954 -0.03845 -3.06084 D28 -0.90652 -0.00108 0.00000 -0.06186 -0.06171 -0.96823 D29 -0.89119 0.00001 0.00000 -0.05608 -0.05610 -0.94729 D30 1.16153 0.00002 0.00000 -0.04748 -0.04683 1.11470 D31 -3.00579 -0.00129 0.00000 -0.06980 -0.07009 -3.07588 D32 -3.12059 -0.00012 0.00000 -0.05748 -0.05740 3.10520 D33 -1.06786 -0.00011 0.00000 -0.04888 -0.04814 -1.11599 D34 1.04800 -0.00142 0.00000 -0.07119 -0.07139 0.97661 D35 -1.15383 0.00017 0.00000 -0.04919 -0.04966 -1.20349 D36 3.08003 0.00041 0.00000 -0.03402 -0.03517 3.04485 D37 0.97106 -0.00076 0.00000 -0.05217 -0.05228 0.91878 D38 -3.08955 -0.00039 0.00000 -0.06427 -0.06441 3.12922 D39 1.14431 -0.00014 0.00000 -0.04910 -0.04993 1.09438 D40 -0.96465 -0.00131 0.00000 -0.06725 -0.06703 -1.03169 D41 0.96132 -0.00011 0.00000 -0.06432 -0.06438 0.89693 D42 -1.08801 0.00013 0.00000 -0.04915 -0.04990 -1.13791 D43 3.08621 -0.00104 0.00000 -0.06729 -0.06700 3.01921 D44 -2.99437 -0.00028 0.00000 -0.11884 -0.11937 -3.11374 D45 -0.97820 -0.00016 0.00000 -0.11474 -0.11475 -1.09295 D46 1.18152 -0.00001 0.00000 -0.10437 -0.10465 1.07686 D47 -1.21602 -0.00008 0.00000 -0.11930 -0.11961 -1.33563 D48 0.80015 0.00005 0.00000 -0.11521 -0.11499 0.68516 D49 2.95986 0.00020 0.00000 -0.10484 -0.10489 2.85497 D50 1.53452 0.00029 0.00000 -0.12901 -0.12895 1.40557 D51 -2.73250 0.00041 0.00000 -0.12491 -0.12433 -2.85683 D52 -0.57278 0.00056 0.00000 -0.11454 -0.11423 -0.68702 D53 1.81570 0.00001 0.00000 -0.00366 -0.00314 1.81256 D54 -1.16433 0.00025 0.00000 0.00749 0.00805 -1.15629 D55 0.02072 -0.00014 0.00000 -0.00332 -0.00338 0.01734 D56 -2.95932 0.00010 0.00000 0.00783 0.00781 -2.95151 D57 -2.71672 -0.00019 0.00000 0.00836 0.00789 -2.70882 D58 0.58643 0.00006 0.00000 0.01951 0.01908 0.60551 D59 -1.20453 -0.00011 0.00000 -0.10891 -0.10842 -1.31295 D60 2.96602 -0.00031 0.00000 -0.11715 -0.11655 2.84947 D61 0.94925 -0.00014 0.00000 -0.11508 -0.11503 0.83423 D62 -2.97431 0.00022 0.00000 -0.10752 -0.10740 -3.08171 D63 1.19623 0.00002 0.00000 -0.11577 -0.11552 1.08071 D64 -0.82053 0.00019 0.00000 -0.11369 -0.11400 -0.93453 D65 0.54589 0.00088 0.00000 -0.11562 -0.11570 0.43019 D66 -1.56675 0.00068 0.00000 -0.12386 -0.12383 -1.69058 D67 2.69967 0.00085 0.00000 -0.12179 -0.12230 2.57736 D68 1.14091 -0.00002 0.00000 0.00239 0.00190 1.14281 D69 -1.82271 -0.00020 0.00000 -0.00867 -0.00913 -1.83184 D70 2.95103 0.00022 0.00000 0.01427 0.01427 2.96530 D71 -0.01259 0.00005 0.00000 0.00322 0.00324 -0.00936 D72 -0.58294 -0.00023 0.00000 0.02152 0.02191 -0.56103 D73 2.73662 -0.00041 0.00000 0.01046 0.01088 2.74749 D74 0.01491 0.00031 0.00000 0.15683 0.15669 0.17160 D75 2.11445 0.00016 0.00000 0.16617 0.16586 2.28031 D76 -2.13845 -0.00003 0.00000 0.16024 0.16049 -1.97796 D77 -2.07239 0.00016 0.00000 0.17144 0.17164 -1.90075 D78 0.02716 0.00001 0.00000 0.18079 0.18080 0.20796 D79 2.05744 -0.00018 0.00000 0.17485 0.17543 2.23287 D80 2.17946 0.00001 0.00000 0.16386 0.16351 2.34296 D81 -2.00418 -0.00014 0.00000 0.17321 0.17267 -1.83151 D82 0.02610 -0.00033 0.00000 0.16727 0.16730 0.19340 D83 0.00427 -0.00017 0.00000 0.02285 0.02277 0.02703 D84 2.96850 -0.00005 0.00000 0.03374 0.03364 3.00214 D85 -2.97711 0.00007 0.00000 0.03489 0.03493 -2.94219 D86 -0.01288 0.00019 0.00000 0.04579 0.04580 0.03292 Item Value Threshold Converged? Maximum Force 0.008844 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.309266 0.001800 NO RMS Displacement 0.066393 0.001200 NO Predicted change in Energy=-5.639913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.075808 0.037987 0.329480 2 6 0 1.437694 -1.125077 -0.146148 3 6 0 1.378535 1.153675 -0.175489 4 8 0 1.833133 2.249702 0.111293 5 8 0 1.956001 -2.187760 0.156692 6 6 0 0.217181 0.677887 -0.977183 7 1 0 -0.212184 1.304123 -1.763164 8 6 0 0.255452 -0.729472 -0.960875 9 1 0 -0.121386 -1.399722 -1.737989 10 6 0 -1.379445 1.342960 0.316718 11 1 0 -1.220377 2.427047 0.200203 12 6 0 -1.373343 -1.372824 0.317225 13 1 0 -1.237695 -2.463787 0.231042 14 6 0 -2.493246 0.739328 -0.471625 15 1 0 -3.451293 1.015436 0.053550 16 1 0 -2.540861 1.196016 -1.494513 17 6 0 -2.408665 -0.777498 -0.574877 18 1 0 -3.404640 -1.226880 -0.305851 19 1 0 -2.210413 -1.072881 -1.640560 20 6 0 -0.936414 0.680372 1.471669 21 1 0 -0.439757 1.232207 2.283494 22 6 0 -0.953648 -0.716657 1.466305 23 1 0 -0.495124 -1.279115 2.294045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409300 0.000000 3 C 1.409235 2.279709 0.000000 4 O 2.235661 3.407606 1.220728 0.000000 5 O 2.235656 1.220513 3.407199 4.439395 0.000000 6 C 2.360366 2.330439 1.489238 2.503334 3.538517 7 H 3.349203 3.352290 2.252495 2.931046 4.536532 8 C 2.359598 1.489288 2.329033 3.537528 2.503483 9 H 3.342019 2.245021 3.348285 4.534125 2.919993 10 C 3.693493 3.773821 2.807944 3.344404 4.859712 11 H 4.072978 4.450042 2.918383 3.059947 5.602474 12 C 3.726550 2.859724 3.768129 4.842168 3.431388 13 H 4.153055 3.015315 4.482852 5.626838 3.206465 14 C 4.691471 4.362823 3.905133 4.619370 5.362689 15 H 5.619643 5.340774 4.837231 5.426961 6.285693 16 H 5.097215 4.799422 4.135611 4.777100 5.864996 17 C 4.646866 3.885755 4.269874 5.256198 4.644819 18 H 5.660286 4.846036 5.344418 6.300389 5.465685 19 H 4.846315 3.942673 4.470406 5.518950 4.672481 20 C 3.284925 3.393134 2.880300 3.461763 4.280352 21 H 3.401823 3.871016 3.059240 3.304509 4.686056 22 C 3.322568 2.912958 3.410675 4.289696 3.513586 23 H 3.493417 3.116738 3.940516 4.757913 3.376675 6 7 8 9 10 6 C 0.000000 7 H 1.092837 0.000000 8 C 1.407974 2.235590 0.000000 9 H 2.238284 2.705487 1.093228 0.000000 10 C 2.160027 2.385354 2.932595 3.650594 0.000000 11 H 2.551935 2.476332 3.672845 4.428152 1.101872 12 C 2.900117 3.583623 2.168044 2.406662 2.715792 13 H 3.666960 4.384710 2.580311 2.501093 3.810349 14 C 2.757858 2.681475 3.154692 3.435831 1.492115 15 H 3.825448 3.724998 4.220630 4.486744 2.114020 16 H 2.853574 2.346614 3.436806 3.556823 2.156626 17 C 3.029037 3.251107 2.692363 2.640385 2.520035 18 H 4.146856 4.326836 3.751366 3.586175 3.330628 19 H 3.065692 3.107748 2.580773 2.116683 3.218343 20 C 2.706965 3.373087 3.053764 3.910622 1.403286 21 H 3.372069 4.053690 3.854534 4.816714 2.182541 22 C 3.047331 3.881081 2.711695 3.380345 2.396847 23 H 3.877908 4.818103 3.385259 4.051114 3.401048 11 12 13 14 15 11 H 0.000000 12 C 3.804749 0.000000 13 H 4.890962 1.102737 0.000000 14 C 2.218094 2.517470 3.511424 0.000000 15 H 2.644076 3.176663 4.127531 1.126897 0.000000 16 H 2.476121 3.353271 4.250875 1.121218 1.804991 17 C 3.504552 1.490688 2.205504 1.522687 2.167166 18 H 4.286989 2.129716 2.552223 2.173498 2.271415 19 H 4.076527 2.150250 2.526598 2.174973 2.961564 20 C 2.179021 2.395676 3.393474 2.490701 2.906535 21 H 2.525294 3.394699 4.302283 3.471372 3.753530 22 C 3.399563 1.388194 2.158476 2.871555 3.351754 23 H 4.318078 2.165148 2.492156 3.964282 4.361618 16 17 18 19 20 16 H 0.000000 17 C 2.181275 0.000000 18 H 2.833629 1.125294 0.000000 19 H 2.297480 1.123493 1.797594 0.000000 20 C 3.411506 2.912260 3.590171 3.792485 0.000000 21 H 4.323110 4.010710 4.641373 4.883324 1.100113 22 C 3.865747 2.507429 3.067283 3.370306 1.397146 23 H 4.966334 3.484820 3.902239 4.297193 2.170398 21 22 23 21 H 0.000000 22 C 2.174846 0.000000 23 H 2.511954 1.100798 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 -2.144346 -0.046603 0.237349 2 6 0 -1.499936 1.118081 -0.225657 3 6 0 -1.433499 -1.160502 -0.252414 4 8 0 -1.890721 -2.257710 0.025546 5 8 0 -2.027516 2.179395 0.065757 6 6 0 -0.257198 -0.681724 -1.030177 7 1 0 0.190183 -1.307112 -1.806729 8 6 0 -0.299925 0.725526 -1.015501 9 1 0 0.090954 1.396468 -1.785044 10 6 0 1.314243 -1.341403 0.296894 11 1 0 1.160801 -2.426015 0.177754 12 6 0 1.300166 1.374351 0.295662 13 1 0 1.163133 2.464864 0.206042 14 6 0 2.442351 -0.734914 -0.468581 15 1 0 3.390125 -1.007920 0.076477 16 1 0 2.512471 -1.192004 -1.489993 17 6 0 2.355477 0.781601 -0.574463 18 1 0 3.344347 1.234057 -0.285143 19 1 0 2.178465 1.075831 -1.644197 20 6 0 0.845454 -0.679507 1.442032 21 1 0 0.333717 -1.232370 2.243729 22 6 0 0.858698 0.717564 1.436196 23 1 0 0.381489 1.279110 2.253933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571158 0.8564234 0.6504124 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 468.5202478239 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.003584 -0.001926 -0.014376 Ang= 1.71 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) = -0.507627160652E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.000362247 0.000188909 -0.000465465 2 6 0.000420427 0.000589256 -0.000611503 3 6 0.000093047 -0.000168047 0.000412468 4 8 -0.000147729 -0.000252282 0.000117572 5 8 -0.000517530 0.000254372 0.000692961 6 6 -0.000175623 0.000626311 -0.000252554 7 1 0.000141848 -0.000321904 -0.000465166 8 6 0.000754092 -0.000329579 0.000535932 9 1 0.000116363 0.000246114 0.000038182 10 6 0.002364810 -0.006163387 0.008241417 11 1 -0.000149501 -0.000404988 0.000644933 12 6 -0.001672754 -0.003208925 -0.004094453 13 1 0.000596820 -0.000079691 -0.000443484 14 6 0.000920125 0.000655742 0.001489627 15 1 -0.000221236 0.000372825 -0.000761925 16 1 0.000482145 -0.000396066 -0.000183287 17 6 -0.000495246 0.001026966 -0.000361480 18 1 0.000042109 0.000511935 0.000796046 19 1 -0.000948662 -0.000436954 0.000024303 20 6 -0.002718890 0.004927714 -0.009292185 21 1 -0.000350392 -0.000044246 -0.000165024 22 6 0.000847599 0.002346121 0.003842099 23 1 0.000255933 0.000059804 0.000260987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009292185 RMS 0.002064852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009688193 RMS 0.000929861 Search for a saddle point. Step number 26 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 16 17 18 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08250 0.00091 0.00416 0.00772 0.01021 Eigenvalues --- 0.01056 0.01293 0.01544 0.01922 0.02233 Eigenvalues --- 0.02418 0.02908 0.03070 0.03358 0.03394 Eigenvalues --- 0.03659 0.03690 0.03739 0.03979 0.04017 Eigenvalues --- 0.04284 0.04336 0.04700 0.04817 0.05554 Eigenvalues --- 0.05936 0.06827 0.06994 0.07284 0.07358 Eigenvalues --- 0.08458 0.09819 0.10197 0.10288 0.10782 Eigenvalues --- 0.13725 0.15353 0.16986 0.17250 0.23828 Eigenvalues --- 0.28167 0.29450 0.30029 0.31690 0.32351 Eigenvalues --- 0.32410 0.32471 0.33403 0.33580 0.34349 Eigenvalues --- 0.36305 0.36590 0.36695 0.37097 0.38152 Eigenvalues --- 0.41504 0.41593 0.48322 0.51718 0.59641 Eigenvalues --- 0.71212 1.18842 1.19673 Eigenvectors required to have negative eigenvalues: R9 R11 D18 D72 D73 1 -0.57490 -0.57018 0.13216 -0.12855 -0.12710 D6 D20 D11 D65 D57 1 -0.12210 -0.12160 0.12115 0.11845 0.11763 RFO step: Lambda0=1.309566674D-05 Lambda=-1.10729719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03771277 RMS(Int)= 0.00114692 Iteration 2 RMS(Cart)= 0.00132389 RMS(Int)= 0.00029505 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00029505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66319 -0.00009 0.00000 -0.00079 -0.00063 2.66257 R2 2.66307 -0.00045 0.00000 -0.00072 -0.00055 2.66252 R3 2.30643 -0.00027 0.00000 0.00001 0.00001 2.30645 R4 2.81435 0.00000 0.00000 0.00029 0.00023 2.81458 R5 2.30684 -0.00025 0.00000 -0.00025 -0.00025 2.30660 R6 2.81425 0.00009 0.00000 -0.00002 -0.00008 2.81417 R7 2.06516 0.00009 0.00000 0.00002 0.00002 2.06518 R8 2.66069 -0.00019 0.00000 0.00185 0.00159 2.66227 R9 4.08186 0.00042 0.00000 -0.00078 -0.00080 4.08107 R10 2.06590 -0.00022 0.00000 -0.00043 -0.00043 2.06547 R11 4.09701 0.00031 0.00000 -0.00621 -0.00623 4.09078 R12 2.08224 -0.00049 0.00000 0.00073 0.00073 2.08297 R13 2.81969 -0.00082 0.00000 -0.00183 -0.00174 2.81795 R14 2.65183 -0.00969 0.00000 -0.01548 -0.01550 2.63633 R15 2.08387 0.00019 0.00000 -0.00053 -0.00053 2.08334 R16 2.81699 0.00012 0.00000 -0.00072 -0.00070 2.81629 R17 2.62331 0.00344 0.00000 0.00948 0.00943 2.63274 R18 2.12953 -0.00008 0.00000 -0.00106 -0.00106 2.12847 R19 2.11879 -0.00001 0.00000 0.00153 0.00153 2.12032 R20 2.87746 -0.00047 0.00000 0.00022 0.00036 2.87782 R21 2.12650 -0.00005 0.00000 0.00099 0.00099 2.12748 R22 2.12309 -0.00008 0.00000 -0.00130 -0.00130 2.12179 R23 2.07891 -0.00030 0.00000 0.00069 0.00069 2.07961 R24 2.64022 -0.00006 0.00000 0.00031 0.00024 2.64047 R25 2.08021 0.00027 0.00000 -0.00025 -0.00025 2.07996 A1 1.88431 -0.00017 0.00000 0.00017 0.00015 1.88446 A2 2.02922 -0.00030 0.00000 -0.00100 -0.00091 2.02831 A3 1.90164 0.00032 0.00000 0.00128 0.00102 1.90266 A4 2.35200 -0.00002 0.00000 0.00007 0.00015 2.35215 A5 2.02905 -0.00010 0.00000 -0.00073 -0.00062 2.02843 A6 1.90267 0.00006 0.00000 0.00041 0.00019 1.90285 A7 2.35142 0.00005 0.00000 0.00035 0.00046 2.35188 A8 2.10654 0.00006 0.00000 -0.00076 -0.00074 2.10580 A9 1.86702 0.00016 0.00000 0.00026 0.00034 1.86736 A10 1.72702 -0.00048 0.00000 0.00666 0.00683 1.73385 A11 2.20408 -0.00025 0.00000 -0.00378 -0.00393 2.20015 A12 1.53476 0.00057 0.00000 0.01365 0.01365 1.54841 A13 1.89750 -0.00010 0.00000 -0.01214 -0.01228 1.88522 A14 1.86861 -0.00036 0.00000 -0.00134 -0.00122 1.86739 A15 2.09399 0.00023 0.00000 0.00645 0.00652 2.10051 A16 1.76711 0.00049 0.00000 -0.00738 -0.00722 1.75989 A17 2.20834 0.00018 0.00000 -0.00502 -0.00521 2.20313 A18 1.85774 -0.00031 0.00000 0.01234 0.01219 1.86993 A19 1.54895 -0.00019 0.00000 -0.00486 -0.00479 1.54416 A20 1.70407 -0.00020 0.00000 0.00493 0.00488 1.70895 A21 1.68174 0.00035 0.00000 -0.01905 -0.01940 1.66234 A22 1.68532 0.00022 0.00000 0.00749 0.00788 1.69320 A23 2.03746 -0.00030 0.00000 -0.00602 -0.00556 2.03190 A24 2.10134 -0.00067 0.00000 -0.00545 -0.00548 2.09586 A25 2.07087 0.00082 0.00000 0.01401 0.01357 2.08444 A26 1.72651 -0.00016 0.00000 -0.01147 -0.01151 1.71500 A27 1.62129 0.00126 0.00000 0.02509 0.02473 1.64603 A28 1.69167 -0.00117 0.00000 -0.00513 -0.00471 1.68696 A29 2.01946 0.00053 0.00000 0.00544 0.00598 2.02544 A30 2.08878 0.00082 0.00000 0.00499 0.00493 2.09371 A31 2.11364 -0.00133 0.00000 -0.01363 -0.01411 2.09953 A32 1.86426 -0.00040 0.00000 0.00687 0.00729 1.87155 A33 1.92722 0.00016 0.00000 -0.00419 -0.00360 1.92362 A34 1.97943 0.00070 0.00000 0.00384 0.00211 1.98154 A35 1.86425 0.00003 0.00000 -0.00423 -0.00447 1.85978 A36 1.89959 0.00012 0.00000 0.00258 0.00301 1.90259 A37 1.92436 -0.00065 0.00000 -0.00484 -0.00430 1.92006 A38 1.97776 -0.00095 0.00000 0.00596 0.00416 1.98192 A39 1.88826 0.00051 0.00000 -0.00916 -0.00858 1.87967 A40 1.91782 0.00021 0.00000 0.00049 0.00097 1.91880 A41 1.90968 -0.00001 0.00000 -0.00535 -0.00487 1.90481 A42 1.91349 0.00046 0.00000 0.00348 0.00405 1.91754 A43 1.85246 -0.00017 0.00000 0.00428 0.00402 1.85648 A44 2.10952 -0.00099 0.00000 -0.00192 -0.00177 2.10775 A45 2.05452 0.00183 0.00000 0.00686 0.00655 2.06107 A46 2.10595 -0.00078 0.00000 -0.00461 -0.00445 2.10151 A47 2.07093 -0.00119 0.00000 -0.00534 -0.00569 2.06525 A48 2.10231 0.00081 0.00000 0.00335 0.00352 2.10583 A49 2.09773 0.00036 0.00000 0.00159 0.00177 2.09950 D1 3.08922 0.00047 0.00000 0.03632 0.03632 3.12554 D2 -0.02902 0.00022 0.00000 0.02351 0.02352 -0.00550 D3 -3.10203 -0.00019 0.00000 -0.02420 -0.02419 -3.12622 D4 0.03080 -0.00020 0.00000 -0.02183 -0.02182 0.00898 D5 0.01601 -0.00016 0.00000 -0.01626 -0.01626 -0.00025 D6 2.69710 -0.00002 0.00000 -0.01784 -0.01790 2.67920 D7 -1.92616 0.00011 0.00000 -0.02636 -0.02630 -1.95246 D8 -3.09609 -0.00048 0.00000 -0.03242 -0.03242 -3.12851 D9 -0.41500 -0.00034 0.00000 -0.03400 -0.03406 -0.44906 D10 1.24492 -0.00021 0.00000 -0.04252 -0.04246 1.20247 D11 -2.71308 0.00023 0.00000 0.02109 0.02116 -2.69192 D12 -0.02078 0.00009 0.00000 0.01162 0.01162 -0.00916 D13 1.94820 -0.00016 0.00000 0.00114 0.00108 1.94928 D14 0.41746 0.00022 0.00000 0.02408 0.02414 0.44160 D15 3.10976 0.00008 0.00000 0.01461 0.01461 3.12437 D16 -1.20445 -0.00017 0.00000 0.00413 0.00407 -1.20038 D17 0.00282 0.00004 0.00000 0.00275 0.00275 0.00556 D18 -2.63920 -0.00011 0.00000 0.00042 0.00039 -2.63881 D19 1.88178 0.00031 0.00000 -0.00095 -0.00080 1.88098 D20 2.66267 0.00001 0.00000 -0.00630 -0.00629 2.65638 D21 0.02065 -0.00014 0.00000 -0.00863 -0.00864 0.01201 D22 -1.74155 0.00028 0.00000 -0.01000 -0.00984 -1.75139 D23 -1.84675 0.00055 0.00000 0.00011 -0.00006 -1.84681 D24 1.79441 0.00040 0.00000 -0.00222 -0.00241 1.79200 D25 0.03221 0.00082 0.00000 -0.00359 -0.00361 0.02860 D26 1.16036 -0.00008 0.00000 -0.00020 -0.00001 1.16035 D27 -3.06084 -0.00035 0.00000 -0.00945 -0.00885 -3.06968 D28 -0.96823 0.00061 0.00000 0.00262 0.00271 -0.96553 D29 -0.94729 -0.00020 0.00000 -0.00199 -0.00200 -0.94929 D30 1.11470 -0.00047 0.00000 -0.01124 -0.01084 1.10386 D31 -3.07588 0.00048 0.00000 0.00083 0.00071 -3.07517 D32 3.10520 -0.00014 0.00000 -0.00075 -0.00049 3.10471 D33 -1.11599 -0.00041 0.00000 -0.01000 -0.00933 -1.12532 D34 0.97661 0.00055 0.00000 0.00207 0.00223 0.97884 D35 -1.20349 -0.00011 0.00000 0.00274 0.00252 -1.20097 D36 3.04485 -0.00088 0.00000 -0.00631 -0.00687 3.03798 D37 0.91878 0.00041 0.00000 0.00386 0.00377 0.92256 D38 3.12922 0.00020 0.00000 0.00304 0.00274 3.13196 D39 1.09438 -0.00058 0.00000 -0.00601 -0.00665 1.08773 D40 -1.03169 0.00071 0.00000 0.00416 0.00399 -1.02769 D41 0.89693 0.00013 0.00000 0.00761 0.00755 0.90448 D42 -1.13791 -0.00064 0.00000 -0.00144 -0.00184 -1.13975 D43 3.01921 0.00064 0.00000 0.00873 0.00880 3.02801 D44 -3.11374 0.00043 0.00000 0.08561 0.08546 -3.02828 D45 -1.09295 0.00033 0.00000 0.08227 0.08237 -1.01059 D46 1.07686 0.00013 0.00000 0.07548 0.07547 1.15233 D47 -1.33563 0.00033 0.00000 0.07965 0.07953 -1.25610 D48 0.68516 0.00023 0.00000 0.07632 0.07644 0.76159 D49 2.85497 0.00003 0.00000 0.06953 0.06954 2.92451 D50 1.40557 -0.00021 0.00000 0.08485 0.08477 1.49034 D51 -2.85683 -0.00031 0.00000 0.08152 0.08168 -2.77516 D52 -0.68702 -0.00051 0.00000 0.07473 0.07478 -0.61224 D53 1.81256 -0.00024 0.00000 0.00907 0.00919 1.82176 D54 -1.15629 -0.00054 0.00000 0.00737 0.00741 -1.14888 D55 0.01734 0.00003 0.00000 -0.00011 -0.00012 0.01722 D56 -2.95151 -0.00027 0.00000 -0.00181 -0.00190 -2.95342 D57 -2.70882 0.00048 0.00000 -0.00560 -0.00575 -2.71458 D58 0.60551 0.00018 0.00000 -0.00730 -0.00754 0.59797 D59 -1.31295 0.00056 0.00000 0.07617 0.07621 -1.23674 D60 2.84947 0.00083 0.00000 0.08556 0.08574 2.93520 D61 0.83423 0.00064 0.00000 0.08530 0.08521 0.91944 D62 -3.08171 0.00003 0.00000 0.07563 0.07562 -3.00609 D63 1.08071 0.00030 0.00000 0.08502 0.08515 1.16586 D64 -0.93453 0.00010 0.00000 0.08477 0.08463 -0.84991 D65 0.43019 -0.00024 0.00000 0.08358 0.08347 0.51366 D66 -1.69058 0.00003 0.00000 0.09297 0.09300 -1.59758 D67 2.57736 -0.00017 0.00000 0.09271 0.09248 2.66984 D68 1.14281 0.00036 0.00000 0.00571 0.00562 1.14843 D69 -1.83184 0.00047 0.00000 0.00827 0.00813 -1.82371 D70 2.96530 -0.00033 0.00000 -0.00968 -0.00962 2.95568 D71 -0.00936 -0.00022 0.00000 -0.00712 -0.00710 -0.01646 D72 -0.56103 -0.00013 0.00000 -0.01806 -0.01778 -0.57881 D73 2.74749 -0.00002 0.00000 -0.01550 -0.01526 2.73224 D74 0.17160 -0.00055 0.00000 -0.10660 -0.10669 0.06491 D75 2.28031 -0.00054 0.00000 -0.11814 -0.11834 2.16197 D76 -1.97796 -0.00049 0.00000 -0.11406 -0.11399 -2.09196 D77 -1.90075 -0.00057 0.00000 -0.11940 -0.11929 -2.02005 D78 0.20796 -0.00056 0.00000 -0.13093 -0.13094 0.07702 D79 2.23287 -0.00051 0.00000 -0.12685 -0.12660 2.10627 D80 2.34296 -0.00032 0.00000 -0.11305 -0.11321 2.22976 D81 -1.83151 -0.00030 0.00000 -0.12458 -0.12485 -1.95637 D82 0.19340 -0.00026 0.00000 -0.12050 -0.12051 0.07289 D83 0.02703 0.00018 0.00000 -0.01803 -0.01800 0.00904 D84 3.00214 0.00011 0.00000 -0.02041 -0.02033 2.98181 D85 -2.94219 -0.00010 0.00000 -0.02001 -0.02005 -2.96223 D86 0.03292 -0.00017 0.00000 -0.02239 -0.02238 0.01054 Item Value Threshold Converged? Maximum Force 0.009688 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.209093 0.001800 NO RMS Displacement 0.037659 0.001200 NO Predicted change in Energy=-6.942737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.087369 0.043873 0.313713 2 6 0 1.434615 -1.114638 -0.152075 3 6 0 1.383389 1.164038 -0.170810 4 8 0 1.834286 2.256967 0.132596 5 8 0 1.934565 -2.180906 0.168530 6 6 0 0.219749 0.696060 -0.973708 7 1 0 -0.202986 1.325044 -1.761104 8 6 0 0.254092 -0.712315 -0.966228 9 1 0 -0.126965 -1.371962 -1.750010 10 6 0 -1.382366 1.332010 0.327328 11 1 0 -1.234167 2.419916 0.230020 12 6 0 -1.364592 -1.383174 0.304964 13 1 0 -1.210084 -2.469514 0.198189 14 6 0 -2.472305 0.734559 -0.496536 15 1 0 -3.450368 1.060122 -0.042624 16 1 0 -2.446903 1.154735 -1.536607 17 6 0 -2.431354 -0.786898 -0.547984 18 1 0 -3.419575 -1.194854 -0.195203 19 1 0 -2.308572 -1.129599 -1.610136 20 6 0 -0.945743 0.666471 1.473053 21 1 0 -0.465696 1.217667 2.295727 22 6 0 -0.942746 -0.730752 1.461406 23 1 0 -0.468328 -1.291782 2.280943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408969 0.000000 3 C 1.408943 2.279329 0.000000 4 O 2.234869 3.407125 1.220598 0.000000 5 O 2.234741 1.220518 3.406993 4.439152 0.000000 6 C 2.360255 2.330152 1.489196 2.503412 3.538677 7 H 3.345443 3.350039 2.252008 2.933438 4.536992 8 C 2.360291 1.489411 2.329957 3.538512 2.503682 9 H 3.341678 2.249031 3.347587 4.534296 2.930032 10 C 3.701154 3.761820 2.815272 3.352659 4.834028 11 H 4.084750 4.445387 2.930783 3.074321 5.586788 12 C 3.735314 2.848956 3.777042 4.849037 3.396973 13 H 4.147729 2.992124 4.479393 5.622466 3.158004 14 C 4.682325 4.336150 3.893189 4.610885 5.325668 15 H 5.641477 5.348328 4.836572 5.421320 6.288589 16 H 5.021685 4.704590 4.066524 4.725435 5.764656 17 C 4.674565 3.899984 4.301241 5.284316 4.638739 18 H 5.667439 4.855044 5.351021 6.294885 5.456318 19 H 4.939891 4.017165 4.578538 5.627542 4.719440 20 C 3.306277 3.388140 2.893910 3.472041 4.255057 21 H 3.438650 3.878474 3.083147 3.324033 4.672956 22 C 3.331492 2.898713 3.415445 4.290002 3.471800 23 H 3.490782 3.093888 3.933320 4.744581 3.320651 6 7 8 9 10 6 C 0.000000 7 H 1.092848 0.000000 8 C 1.408814 2.234184 0.000000 9 H 2.235972 2.698100 1.093002 0.000000 10 C 2.159607 2.398445 2.920710 3.633570 0.000000 11 H 2.556269 2.495327 3.668351 4.418683 1.102258 12 C 2.910044 3.598947 2.164745 2.398909 2.715334 13 H 3.665873 4.387682 2.566599 2.484602 3.807616 14 C 2.734287 2.664135 3.122065 3.392528 1.491196 15 H 3.803842 3.683592 4.209228 4.458162 2.118353 16 H 2.763742 2.261541 3.332654 3.436838 2.153815 17 C 3.067370 3.301150 2.718844 2.664090 2.521174 18 H 4.174483 4.375886 3.784594 3.645555 3.287598 19 H 3.182842 3.237524 2.675069 2.199481 3.266672 20 C 2.710330 3.383072 3.048073 3.900479 1.395086 21 H 3.380993 4.066746 3.857885 4.815486 2.174385 22 C 3.052371 3.893343 2.706690 3.374884 2.394657 23 H 3.875271 4.822482 3.376654 4.046175 3.396521 11 12 13 14 15 11 H 0.000000 12 C 3.806064 0.000000 13 H 4.889593 1.102455 0.000000 14 C 2.213888 2.520758 3.513107 0.000000 15 H 2.614369 3.231250 4.187504 1.126337 0.000000 16 H 2.488450 3.317193 4.204096 1.122026 1.802187 17 C 3.510300 1.490318 2.208952 1.522877 2.169161 18 H 4.245396 2.123344 2.580962 2.170427 2.260342 19 H 4.139998 2.150118 2.504414 2.177613 2.925008 20 C 2.168614 2.396020 3.395520 2.492850 2.953876 21 H 2.510596 3.396399 4.306865 3.472262 3.794862 22 C 3.395283 1.393186 2.165751 2.884479 3.428922 23 H 4.309234 2.171666 2.505018 3.979493 4.452300 16 17 18 19 20 16 H 0.000000 17 C 2.178889 0.000000 18 H 2.875070 1.125816 0.000000 19 H 2.289700 1.122803 1.800172 0.000000 20 C 3.398520 2.898950 3.516739 3.819584 0.000000 21 H 4.314618 3.996096 4.555260 4.915447 1.100480 22 C 3.847809 2.501350 3.015696 3.385104 1.397275 23 H 4.947110 3.480115 3.853641 4.307353 2.171490 21 22 23 21 H 0.000000 22 C 2.172558 0.000000 23 H 2.509495 1.100667 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 -2.156608 -0.015446 0.217281 2 6 0 -1.478226 1.132209 -0.238656 3 6 0 -1.457140 -1.147007 -0.246869 4 8 0 -1.929256 -2.232490 0.050943 5 8 0 -1.970823 2.206440 0.066371 6 6 0 -0.269828 -0.698103 -1.025638 7 1 0 0.161783 -1.336125 -1.800853 8 6 0 -0.285451 0.710624 -1.024721 9 1 0 0.121685 1.361677 -1.802552 10 6 0 1.294399 -1.349567 0.313275 11 1 0 1.133826 -2.435824 0.217178 12 6 0 1.313513 1.365488 0.279345 13 1 0 1.175982 2.453305 0.164693 14 6 0 2.410234 -0.770314 -0.488625 15 1 0 3.373548 -1.106857 -0.011762 16 1 0 2.402255 -1.194701 -1.527266 17 6 0 2.390827 0.751311 -0.547233 18 1 0 3.376366 1.147634 -0.174269 19 1 0 2.296213 1.090925 -1.613253 20 6 0 0.841455 -0.673228 1.446268 21 1 0 0.335953 -1.214352 2.260337 22 6 0 0.857442 0.723846 1.428806 23 1 0 0.372542 1.294751 2.235284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573038 0.8574879 0.6507266 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 468.5593071950 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003108 0.000464 0.007589 Ang= 0.94 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) = -0.514327123605E-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 -0.000083229 0.000018457 0.000093755 2 6 0.000011225 0.000113020 -0.000271426 3 6 -0.000048759 -0.000040553 -0.000001255 4 8 0.000035293 0.000027490 -0.000036870 5 8 -0.000044019 -0.000003336 0.000066897 6 6 -0.000015118 0.000018709 0.000222174 7 1 0.000063122 0.000041050 -0.000073254 8 6 -0.000267087 -0.000037626 0.000416350 9 1 0.000045511 0.000056397 -0.000011041 10 6 0.000083338 -0.001331173 0.001064707 11 1 -0.000031313 -0.000099584 0.000091638 12 6 0.000490612 0.000083045 -0.000077870 13 1 0.000199771 0.000041210 0.000073285 14 6 0.000290251 0.000296162 0.000347093 15 1 -0.000067097 0.000124314 -0.000239232 16 1 0.000175262 -0.000081948 -0.000028313 17 6 -0.000153956 0.000243182 -0.000110391 18 1 0.000014581 0.000091281 0.000216934 19 1 -0.000275389 -0.000108914 0.000000927 20 6 -0.000188966 0.000333479 -0.001671654 21 1 -0.000080767 -0.000028162 0.000020041 22 6 -0.000150700 0.000259713 -0.000100431 23 1 -0.000002568 -0.000016212 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671654 RMS 0.000326537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534919 RMS 0.000161977 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07917 0.00051 0.00398 0.00726 0.00962 Eigenvalues --- 0.01061 0.01264 0.01553 0.01917 0.02222 Eigenvalues --- 0.02431 0.02902 0.03075 0.03362 0.03426 Eigenvalues --- 0.03661 0.03710 0.03738 0.03982 0.04061 Eigenvalues --- 0.04276 0.04331 0.04701 0.04816 0.05561 Eigenvalues --- 0.05949 0.06832 0.06994 0.07286 0.07361 Eigenvalues --- 0.08476 0.09827 0.10195 0.10298 0.10831 Eigenvalues --- 0.13741 0.15373 0.16998 0.17322 0.23937 Eigenvalues --- 0.28241 0.29520 0.30035 0.31709 0.32351 Eigenvalues --- 0.32413 0.32480 0.33410 0.33585 0.34398 Eigenvalues --- 0.36323 0.36681 0.36739 0.37125 0.38179 Eigenvalues --- 0.41516 0.41737 0.48746 0.51857 0.59728 Eigenvalues --- 0.71556 1.18843 1.19673 Eigenvectors required to have negative eigenvalues: R9 R11 D72 D73 D18 1 -0.57424 -0.57380 -0.13035 -0.12773 0.12766 D57 D65 D20 D52 D58 1 0.12297 0.12076 -0.12039 -0.11561 0.11175 RFO step: Lambda0=4.030758159D-07 Lambda=-1.68097435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04141149 RMS(Int)= 0.00085318 Iteration 2 RMS(Cart)= 0.00112657 RMS(Int)= 0.00021070 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00021069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00003 0.00000 0.00062 0.00072 2.66328 R2 2.66252 -0.00008 0.00000 -0.00040 -0.00031 2.66221 R3 2.30645 0.00000 0.00000 0.00015 0.00015 2.30660 R4 2.81458 -0.00013 0.00000 -0.00160 -0.00163 2.81295 R5 2.30660 0.00003 0.00000 -0.00011 -0.00011 2.30649 R6 2.81417 -0.00005 0.00000 0.00141 0.00138 2.81555 R7 2.06518 0.00005 0.00000 0.00047 0.00047 2.06566 R8 2.66227 -0.00016 0.00000 -0.00013 -0.00040 2.66187 R9 4.08107 -0.00023 0.00000 -0.00645 -0.00650 4.07456 R10 2.06547 -0.00004 0.00000 -0.00063 -0.00063 2.06484 R11 4.09078 -0.00035 0.00000 0.00768 0.00764 4.09842 R12 2.08297 -0.00011 0.00000 0.00038 0.00038 2.08334 R13 2.81795 -0.00046 0.00000 0.00029 0.00029 2.81824 R14 2.63633 -0.00153 0.00000 0.00150 0.00156 2.63789 R15 2.08334 -0.00002 0.00000 -0.00009 -0.00009 2.08324 R16 2.81629 0.00021 0.00000 -0.00130 -0.00127 2.81502 R17 2.63274 -0.00042 0.00000 -0.00120 -0.00115 2.63159 R18 2.12847 0.00000 0.00000 -0.00067 -0.00067 2.12779 R19 2.12032 0.00000 0.00000 0.00100 0.00100 2.12132 R20 2.87782 -0.00014 0.00000 0.00062 0.00065 2.87847 R21 2.12748 0.00002 0.00000 0.00072 0.00072 2.12821 R22 2.12179 0.00000 0.00000 -0.00059 -0.00059 2.12120 R23 2.07961 -0.00003 0.00000 0.00010 0.00010 2.07970 R24 2.64047 -0.00038 0.00000 0.00012 0.00024 2.64071 R25 2.07996 0.00001 0.00000 -0.00009 -0.00009 2.07987 A1 1.88446 -0.00005 0.00000 0.00010 0.00012 1.88458 A2 2.02831 -0.00003 0.00000 -0.00007 -0.00001 2.02830 A3 1.90266 0.00005 0.00000 -0.00033 -0.00044 1.90222 A4 2.35215 -0.00002 0.00000 0.00040 0.00046 2.35261 A5 2.02843 0.00001 0.00000 0.00035 0.00041 2.02884 A6 1.90285 -0.00001 0.00000 0.00003 -0.00009 1.90276 A7 2.35188 0.00000 0.00000 -0.00040 -0.00035 2.35153 A8 2.10580 -0.00005 0.00000 -0.00558 -0.00562 2.10019 A9 1.86736 0.00004 0.00000 -0.00102 -0.00093 1.86644 A10 1.73385 -0.00002 0.00000 0.02054 0.02085 1.75471 A11 2.20015 0.00002 0.00000 0.00175 0.00169 2.20183 A12 1.54841 0.00010 0.00000 -0.00312 -0.00284 1.54556 A13 1.88522 -0.00011 0.00000 -0.00626 -0.00690 1.87832 A14 1.86739 -0.00003 0.00000 0.00124 0.00130 1.86869 A15 2.10051 0.00000 0.00000 0.00651 0.00643 2.10694 A16 1.75989 -0.00001 0.00000 -0.02501 -0.02464 1.73525 A17 2.20313 0.00002 0.00000 -0.00023 -0.00030 2.20283 A18 1.86993 -0.00002 0.00000 0.00727 0.00663 1.87656 A19 1.54416 0.00004 0.00000 0.00110 0.00134 1.54551 A20 1.70895 -0.00008 0.00000 0.00517 0.00532 1.71427 A21 1.66234 0.00024 0.00000 -0.00839 -0.00864 1.65369 A22 1.69320 -0.00014 0.00000 -0.00203 -0.00198 1.69122 A23 2.03190 -0.00012 0.00000 -0.00382 -0.00356 2.02833 A24 2.09586 -0.00005 0.00000 -0.00319 -0.00314 2.09272 A25 2.08444 0.00017 0.00000 0.00913 0.00884 2.09328 A26 1.71500 -0.00003 0.00000 -0.00628 -0.00612 1.70888 A27 1.64603 0.00022 0.00000 0.00280 0.00258 1.64860 A28 1.68696 -0.00018 0.00000 0.00793 0.00796 1.69492 A29 2.02544 0.00011 0.00000 0.00148 0.00172 2.02716 A30 2.09371 0.00003 0.00000 0.00301 0.00308 2.09679 A31 2.09953 -0.00015 0.00000 -0.00635 -0.00664 2.09289 A32 1.87155 -0.00001 0.00000 0.00455 0.00486 1.87641 A33 1.92362 0.00005 0.00000 -0.00481 -0.00447 1.91915 A34 1.98154 -0.00004 0.00000 0.00194 0.00086 1.98240 A35 1.85978 -0.00003 0.00000 -0.00181 -0.00196 1.85782 A36 1.90259 0.00004 0.00000 0.00150 0.00184 1.90443 A37 1.92006 -0.00001 0.00000 -0.00138 -0.00110 1.91896 A38 1.98192 -0.00018 0.00000 0.00059 -0.00047 1.98145 A39 1.87967 0.00007 0.00000 -0.00458 -0.00428 1.87539 A40 1.91880 0.00006 0.00000 0.00175 0.00209 1.92089 A41 1.90481 0.00001 0.00000 -0.00127 -0.00092 1.90389 A42 1.91754 0.00009 0.00000 0.00195 0.00221 1.91975 A43 1.85648 -0.00004 0.00000 0.00146 0.00130 1.85779 A44 2.10775 -0.00013 0.00000 -0.00122 -0.00109 2.10665 A45 2.06107 0.00032 0.00000 0.00150 0.00125 2.06232 A46 2.10151 -0.00018 0.00000 -0.00032 -0.00020 2.10131 A47 2.06525 -0.00012 0.00000 -0.00170 -0.00197 2.06328 A48 2.10583 0.00004 0.00000 0.00113 0.00126 2.10708 A49 2.09950 0.00007 0.00000 0.00072 0.00085 2.10035 D1 3.12554 0.00003 0.00000 -0.00709 -0.00690 3.11864 D2 -0.00550 -0.00003 0.00000 -0.00761 -0.00748 -0.01298 D3 -3.12622 0.00001 0.00000 0.00482 0.00463 -3.12159 D4 0.00898 0.00002 0.00000 0.00167 0.00155 0.01053 D5 -0.00025 0.00004 0.00000 0.01089 0.01081 0.01056 D6 2.67920 0.00003 0.00000 0.02489 0.02494 2.70414 D7 -1.95246 0.00007 0.00000 0.01266 0.01305 -1.93941 D8 -3.12851 -0.00004 0.00000 0.01023 0.01008 -3.11843 D9 -0.44906 -0.00005 0.00000 0.02423 0.02421 -0.42485 D10 1.20247 -0.00001 0.00000 0.01201 0.01232 1.21479 D11 -2.69192 -0.00002 0.00000 0.01382 0.01380 -2.67812 D12 -0.00916 0.00000 0.00000 0.00518 0.00525 -0.00390 D13 1.94928 -0.00011 0.00000 0.00622 0.00580 1.95508 D14 0.44160 0.00000 0.00000 0.00986 0.00990 0.45151 D15 3.12437 0.00002 0.00000 0.00122 0.00136 3.12573 D16 -1.20038 -0.00009 0.00000 0.00225 0.00191 -1.19847 D17 0.00556 -0.00002 0.00000 -0.00950 -0.00950 -0.00394 D18 -2.63881 0.00000 0.00000 -0.02692 -0.02697 -2.66579 D19 1.88098 -0.00006 0.00000 -0.03412 -0.03397 1.84701 D20 2.65638 -0.00002 0.00000 -0.02130 -0.02123 2.63515 D21 0.01201 0.00000 0.00000 -0.03871 -0.03871 -0.02670 D22 -1.75139 -0.00006 0.00000 -0.04592 -0.04570 -1.79709 D23 -1.84681 0.00003 0.00000 -0.02968 -0.02980 -1.87661 D24 1.79200 0.00005 0.00000 -0.04710 -0.04727 1.74473 D25 0.02860 0.00000 0.00000 -0.05430 -0.05427 -0.02566 D26 1.16035 -0.00005 0.00000 0.03736 0.03745 1.19780 D27 -3.06968 -0.00014 0.00000 0.03264 0.03294 -3.03674 D28 -0.96553 0.00005 0.00000 0.03996 0.03995 -0.92557 D29 -0.94929 -0.00001 0.00000 0.04210 0.04211 -0.90718 D30 1.10386 -0.00010 0.00000 0.03738 0.03760 1.14146 D31 -3.07517 0.00009 0.00000 0.04470 0.04462 -3.03055 D32 3.10471 -0.00004 0.00000 0.04284 0.04291 -3.13556 D33 -1.12532 -0.00013 0.00000 0.03812 0.03840 -1.08692 D34 0.97884 0.00006 0.00000 0.04544 0.04542 1.02425 D35 -1.20097 0.00008 0.00000 0.03682 0.03672 -1.16424 D36 3.03798 -0.00008 0.00000 0.03574 0.03543 3.07341 D37 0.92256 0.00006 0.00000 0.04044 0.04043 0.96299 D38 3.13196 0.00012 0.00000 0.04328 0.04322 -3.10800 D39 1.08773 -0.00004 0.00000 0.04220 0.04192 1.12966 D40 -1.02769 0.00010 0.00000 0.04690 0.04693 -0.98076 D41 0.90448 0.00008 0.00000 0.04164 0.04166 0.94614 D42 -1.13975 -0.00007 0.00000 0.04056 0.04036 -1.09939 D43 3.02801 0.00007 0.00000 0.04526 0.04537 3.07337 D44 -3.02828 0.00008 0.00000 0.06404 0.06382 -2.96445 D45 -1.01059 0.00007 0.00000 0.06193 0.06186 -0.94872 D46 1.15233 0.00006 0.00000 0.05783 0.05761 1.20994 D47 -1.25610 0.00009 0.00000 0.06474 0.06465 -1.19145 D48 0.76159 0.00008 0.00000 0.06263 0.06269 0.82429 D49 2.92451 0.00007 0.00000 0.05853 0.05844 2.98295 D50 1.49034 0.00006 0.00000 0.06952 0.06954 1.55988 D51 -2.77516 0.00005 0.00000 0.06741 0.06758 -2.70757 D52 -0.61224 0.00004 0.00000 0.06332 0.06333 -0.54891 D53 1.82176 -0.00010 0.00000 -0.00012 0.00008 1.82184 D54 -1.14888 -0.00018 0.00000 0.00016 0.00038 -1.14850 D55 0.01722 0.00008 0.00000 -0.00413 -0.00416 0.01306 D56 -2.95342 0.00000 0.00000 -0.00385 -0.00385 -2.95727 D57 -2.71458 0.00013 0.00000 -0.00910 -0.00927 -2.72385 D58 0.59797 0.00005 0.00000 -0.00882 -0.00897 0.58900 D59 -1.23674 0.00010 0.00000 0.05364 0.05384 -1.18290 D60 2.93520 0.00015 0.00000 0.05808 0.05828 2.99348 D61 0.91944 0.00013 0.00000 0.05796 0.05801 0.97744 D62 -3.00609 0.00000 0.00000 0.05902 0.05912 -2.94697 D63 1.16586 0.00005 0.00000 0.06345 0.06355 1.22941 D64 -0.84991 0.00003 0.00000 0.06333 0.06328 -0.78663 D65 0.51366 0.00000 0.00000 0.06349 0.06348 0.57714 D66 -1.59758 0.00005 0.00000 0.06792 0.06792 -1.52966 D67 2.66984 0.00003 0.00000 0.06780 0.06764 2.73748 D68 1.14843 0.00009 0.00000 -0.00250 -0.00272 1.14571 D69 -1.82371 0.00009 0.00000 -0.00351 -0.00371 -1.82742 D70 2.95568 -0.00005 0.00000 -0.00422 -0.00420 2.95148 D71 -0.01646 -0.00005 0.00000 -0.00523 -0.00519 -0.02165 D72 -0.57881 -0.00003 0.00000 -0.00930 -0.00915 -0.58796 D73 2.73224 -0.00003 0.00000 -0.01030 -0.01014 2.72210 D74 0.06491 -0.00011 0.00000 -0.08415 -0.08413 -0.01922 D75 2.16197 -0.00013 0.00000 -0.09048 -0.09052 2.07145 D76 -2.09196 -0.00013 0.00000 -0.08836 -0.08823 -2.18018 D77 -2.02005 -0.00010 0.00000 -0.09220 -0.09214 -2.11219 D78 0.07702 -0.00013 0.00000 -0.09853 -0.09853 -0.02151 D79 2.10627 -0.00012 0.00000 -0.09640 -0.09624 2.01004 D80 2.22976 -0.00008 0.00000 -0.09011 -0.09022 2.13954 D81 -1.95637 -0.00011 0.00000 -0.09644 -0.09661 -2.05297 D82 0.07289 -0.00010 0.00000 -0.09431 -0.09431 -0.02142 D83 0.00904 0.00006 0.00000 -0.01728 -0.01728 -0.00824 D84 2.98181 0.00005 0.00000 -0.01623 -0.01625 2.96556 D85 -2.96223 -0.00003 0.00000 -0.01691 -0.01689 -2.97912 D86 0.01054 -0.00003 0.00000 -0.01586 -0.01586 -0.00532 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.180275 0.001800 NO RMS Displacement 0.041395 0.001200 NO Predicted change in Energy=-1.002079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.084071 0.011086 0.315228 2 6 0 1.420562 -1.125294 -0.189407 3 6 0 1.394571 1.153543 -0.136488 4 8 0 1.858620 2.231582 0.198488 5 8 0 1.911818 -2.206318 0.093287 6 6 0 0.227513 0.723600 -0.956853 7 1 0 -0.173418 1.380352 -1.733253 8 6 0 0.242773 -0.684620 -0.985895 9 1 0 -0.164654 -1.318423 -1.777237 10 6 0 -1.398684 1.332474 0.321354 11 1 0 -1.272662 2.423701 0.227783 12 6 0 -1.346453 -1.381699 0.314908 13 1 0 -1.169501 -2.464144 0.204015 14 6 0 -2.459623 0.716703 -0.526793 15 1 0 -3.454083 1.074108 -0.138022 16 1 0 -2.375666 1.095098 -1.580311 17 6 0 -2.438943 -0.806353 -0.518449 18 1 0 -3.415139 -1.185608 -0.104287 19 1 0 -2.367138 -1.194969 -1.569070 20 6 0 -0.960530 0.677584 1.473619 21 1 0 -0.499663 1.240788 2.299191 22 6 0 -0.929397 -0.719456 1.466761 23 1 0 -0.439062 -1.268667 2.284872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409348 0.000000 3 C 1.408781 2.279600 0.000000 4 O 2.234963 3.407489 1.220540 0.000000 5 O 2.235131 1.220598 3.407199 4.439466 0.000000 6 C 2.360651 2.330397 1.489924 2.503864 3.538940 7 H 3.341769 3.347013 2.249375 2.930084 4.533063 8 C 2.359514 1.488548 2.329587 3.538073 2.503180 9 H 3.347053 2.251979 3.351694 4.538685 2.932397 10 C 3.725008 3.774871 2.836178 3.381349 4.851235 11 H 4.134732 4.474692 2.976596 3.137308 5.621039 12 C 3.702478 2.824261 3.760907 4.831341 3.368300 13 H 4.089605 2.942061 4.447254 5.587432 3.094069 14 C 4.674618 4.308436 3.898459 4.633370 5.295097 15 H 5.657438 5.348100 4.849305 5.447734 6.293457 16 H 4.965622 4.612602 4.037663 4.731268 5.664168 17 C 4.671282 3.886614 4.322374 5.311506 4.611209 18 H 5.643526 4.836827 5.348456 6.291376 5.427464 19 H 4.981808 4.031748 4.660285 5.720362 4.700609 20 C 3.325009 3.418424 2.892314 3.462438 4.297975 21 H 3.481947 3.934301 3.086788 3.310004 4.750136 22 C 3.307675 2.903430 3.388120 4.253256 3.488509 23 H 3.447241 3.098518 3.884881 4.678044 3.347966 6 7 8 9 10 6 C 0.000000 7 H 1.093099 0.000000 8 C 1.408602 2.235144 0.000000 9 H 2.235326 2.699148 1.092669 0.000000 10 C 2.156167 2.392693 2.910661 3.599190 0.000000 11 H 2.558169 2.478422 3.664862 4.387628 1.102458 12 C 2.920108 3.633167 2.168789 2.403689 2.714683 13 H 3.668920 4.418749 2.564588 2.499550 3.805339 14 C 2.721341 2.668841 3.078543 3.312436 1.491349 15 H 3.787808 3.660780 4.180760 4.385382 2.121897 16 H 2.702452 2.225906 3.221327 3.279091 2.151086 17 C 3.105308 3.374913 2.724871 2.649368 2.522299 18 H 4.200102 4.443697 3.795859 3.658149 3.253921 19 H 3.284498 3.386982 2.722532 2.215741 3.301451 20 C 2.705690 3.376012 3.058226 3.896861 1.395913 21 H 3.376105 4.048027 3.879458 4.824837 2.174507 22 C 3.048730 3.901383 2.718587 3.386313 2.396373 23 H 3.862931 4.820083 3.391744 4.071671 3.397383 11 12 13 14 15 11 H 0.000000 12 C 3.807112 0.000000 13 H 4.888991 1.102405 0.000000 14 C 2.211810 2.520099 3.509457 0.000000 15 H 2.591102 3.267757 4.225581 1.125980 0.000000 16 H 2.500201 3.284152 4.160151 1.122556 1.801006 17 C 3.514302 1.489645 2.209459 1.523219 2.170569 18 H 4.210415 2.119821 2.602421 2.170325 2.260304 19 H 4.185849 2.150823 2.487764 2.179308 2.894488 20 C 2.167592 2.394200 3.394999 2.500092 2.995401 21 H 2.507497 3.395861 4.308708 3.478835 3.833587 22 C 3.395929 1.392576 2.167052 2.894547 3.488014 23 H 4.308142 2.171841 2.508520 3.991218 4.522097 16 17 18 19 20 16 H 0.000000 17 C 2.178777 0.000000 18 H 2.908741 1.126199 0.000000 19 H 2.290110 1.122490 1.801106 0.000000 20 C 3.391668 2.890693 3.462136 3.839656 0.000000 21 H 4.311745 3.986313 4.490447 4.937997 1.100530 22 C 3.830006 2.495463 2.977315 3.392562 1.397404 23 H 4.927216 3.474459 3.817331 4.309962 2.172085 21 22 23 21 H 0.000000 22 C 2.172595 0.000000 23 H 2.510228 1.100621 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 -2.152942 0.004746 0.221583 2 6 0 -1.464613 1.143101 -0.243835 3 6 0 -1.468542 -1.136494 -0.240838 4 8 0 -1.953151 -2.215429 0.060448 5 8 0 -1.948033 2.224026 0.052416 6 6 0 -0.279073 -0.704040 -1.026981 7 1 0 0.129841 -1.348855 -1.809202 8 6 0 -0.275921 0.704557 -1.025158 9 1 0 0.156110 1.350120 -1.793613 10 6 0 1.311931 -1.361962 0.271056 11 1 0 1.174137 -2.449138 0.150747 12 6 0 1.294148 1.352154 0.323599 13 1 0 1.133271 2.438990 0.233027 14 6 0 2.398250 -0.741743 -0.540956 15 1 0 3.379678 -1.120557 -0.139546 16 1 0 2.331795 -1.095881 -1.604112 17 6 0 2.396644 0.780907 -0.499335 18 1 0 3.368587 1.138198 -0.056622 19 1 0 2.351968 1.193308 -1.542365 20 6 0 0.857841 -0.726739 1.428150 21 1 0 0.372554 -1.301774 2.231267 22 6 0 0.844515 0.670405 1.451568 23 1 0 0.343984 1.207973 2.271236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561094 0.8580393 0.6512787 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 468.5768030487 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007705 -0.000251 0.001601 Ang= -0.90 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) = -0.514677392131E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.000015534 0.000013331 -0.000012345 2 6 0.000059937 0.000226384 -0.000208799 3 6 0.000096833 -0.000145617 -0.000101574 4 8 -0.000034699 -0.000053260 0.000050731 5 8 -0.000099790 0.000057451 0.000118254 6 6 0.000199393 0.000025349 0.000025875 7 1 -0.000063921 -0.000050246 -0.000104680 8 6 -0.000327673 0.000004320 0.000807206 9 1 0.000340237 -0.000002349 -0.000126608 10 6 0.000402692 -0.001619236 0.002089520 11 1 0.000068546 -0.000160835 0.000009471 12 6 0.000258055 -0.000434433 -0.000463301 13 1 0.000164016 0.000012934 0.000268539 14 6 0.000301730 0.000179076 0.000297721 15 1 0.000018452 -0.000082004 0.000043198 16 1 -0.000140756 -0.000055097 0.000003460 17 6 -0.000504143 0.000560687 -0.000186977 18 1 -0.000018668 0.000028403 -0.000031661 19 1 -0.000165715 0.000139021 -0.000017164 20 6 -0.000629818 0.000726165 -0.002481503 21 1 -0.000046603 -0.000017438 -0.000070714 22 6 0.000133278 0.000604055 0.000042740 23 1 -0.000026916 0.000043341 0.000048612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481503 RMS 0.000499974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584632 RMS 0.000255719 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 18 19 20 22 23 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07950 0.00127 0.00410 0.00835 0.00862 Eigenvalues --- 0.01027 0.01263 0.01589 0.01925 0.02208 Eigenvalues --- 0.02427 0.02894 0.03068 0.03386 0.03510 Eigenvalues --- 0.03664 0.03730 0.03757 0.03916 0.04150 Eigenvalues --- 0.04256 0.04356 0.04663 0.04839 0.05560 Eigenvalues --- 0.05939 0.06835 0.06981 0.07285 0.07342 Eigenvalues --- 0.08463 0.09844 0.10200 0.10302 0.10844 Eigenvalues --- 0.13742 0.15375 0.17001 0.17332 0.23955 Eigenvalues --- 0.28265 0.29594 0.30035 0.31711 0.32351 Eigenvalues --- 0.32414 0.32482 0.33413 0.33585 0.34466 Eigenvalues --- 0.36325 0.36681 0.36758 0.37146 0.38173 Eigenvalues --- 0.41515 0.41724 0.49228 0.52041 0.59733 Eigenvalues --- 0.71640 1.18843 1.19671 Eigenvectors required to have negative eigenvalues: R11 R9 D73 D72 D20 1 -0.58072 -0.56127 -0.13218 -0.13063 -0.12971 D11 D18 D65 D57 D52 1 0.12401 0.12389 0.12293 0.12207 -0.11527 RFO step: Lambda0=1.408746798D-08 Lambda=-8.04574342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592252 RMS(Int)= 0.00009645 Iteration 2 RMS(Cart)= 0.00014305 RMS(Int)= 0.00002999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66328 -0.00011 0.00000 -0.00081 -0.00080 2.66248 R2 2.66221 -0.00015 0.00000 0.00035 0.00035 2.66256 R3 2.30660 -0.00006 0.00000 -0.00004 -0.00004 2.30656 R4 2.81295 -0.00009 0.00000 0.00117 0.00118 2.81412 R5 2.30649 -0.00005 0.00000 0.00006 0.00006 2.30655 R6 2.81555 -0.00001 0.00000 -0.00121 -0.00122 2.81433 R7 2.06566 0.00007 0.00000 -0.00026 -0.00026 2.06540 R8 2.66187 -0.00023 0.00000 -0.00078 -0.00081 2.66107 R9 4.07456 0.00002 0.00000 0.01185 0.01184 4.08641 R10 2.06484 -0.00003 0.00000 0.00058 0.00058 2.06543 R11 4.09842 -0.00023 0.00000 -0.01148 -0.01148 4.08693 R12 2.08334 -0.00015 0.00000 -0.00016 -0.00016 2.08318 R13 2.81824 -0.00030 0.00000 -0.00187 -0.00186 2.81638 R14 2.63789 -0.00258 0.00000 -0.00654 -0.00653 2.63137 R15 2.08324 -0.00001 0.00000 -0.00018 -0.00018 2.08306 R16 2.81502 0.00057 0.00000 0.00227 0.00228 2.81730 R17 2.63159 -0.00010 0.00000 -0.00005 -0.00006 2.63153 R18 2.12779 -0.00003 0.00000 0.00028 0.00028 2.12808 R19 2.12132 -0.00003 0.00000 -0.00025 -0.00025 2.12108 R20 2.87847 -0.00039 0.00000 -0.00052 -0.00050 2.87797 R21 2.12821 -0.00001 0.00000 -0.00015 -0.00015 2.12806 R22 2.12120 -0.00004 0.00000 -0.00016 -0.00016 2.12104 R23 2.07970 -0.00008 0.00000 0.00026 0.00026 2.07996 R24 2.64071 -0.00048 0.00000 -0.00021 -0.00021 2.64050 R25 2.07987 0.00000 0.00000 0.00002 0.00002 2.07990 A1 1.88458 -0.00011 0.00000 -0.00036 -0.00036 1.88421 A2 2.02830 -0.00007 0.00000 0.00015 0.00015 2.02845 A3 1.90222 0.00011 0.00000 0.00043 0.00043 1.90265 A4 2.35261 -0.00003 0.00000 -0.00057 -0.00057 2.35204 A5 2.02884 -0.00005 0.00000 -0.00049 -0.00049 2.02835 A6 1.90276 0.00005 0.00000 0.00001 0.00000 1.90277 A7 2.35153 0.00001 0.00000 0.00051 0.00051 2.35204 A8 2.10019 0.00002 0.00000 0.00314 0.00312 2.10331 A9 1.86644 0.00001 0.00000 0.00091 0.00092 1.86736 A10 1.75471 -0.00006 0.00000 -0.01016 -0.01011 1.74459 A11 2.20183 -0.00002 0.00000 -0.00036 -0.00038 2.20145 A12 1.54556 0.00014 0.00000 0.00304 0.00311 1.54867 A13 1.87832 -0.00010 0.00000 -0.00099 -0.00112 1.87720 A14 1.86869 -0.00005 0.00000 -0.00095 -0.00095 1.86773 A15 2.10694 -0.00004 0.00000 -0.00411 -0.00414 2.10280 A16 1.73525 0.00010 0.00000 0.00998 0.01005 1.74529 A17 2.20283 0.00005 0.00000 0.00021 0.00020 2.20303 A18 1.87656 -0.00006 0.00000 0.00153 0.00139 1.87795 A19 1.54551 0.00004 0.00000 -0.00094 -0.00088 1.54462 A20 1.71427 -0.00009 0.00000 -0.00297 -0.00293 1.71134 A21 1.65369 0.00042 0.00000 0.00217 0.00212 1.65581 A22 1.69122 -0.00024 0.00000 -0.00324 -0.00325 1.68797 A23 2.02833 -0.00014 0.00000 0.00052 0.00054 2.02887 A24 2.09272 -0.00007 0.00000 0.00093 0.00091 2.09363 A25 2.09328 0.00018 0.00000 0.00017 0.00017 2.09345 A26 1.70888 -0.00004 0.00000 0.00127 0.00128 1.71015 A27 1.64860 0.00053 0.00000 0.00838 0.00834 1.65694 A28 1.69492 -0.00045 0.00000 -0.00756 -0.00759 1.68733 A29 2.02716 0.00025 0.00000 0.00390 0.00389 2.03105 A30 2.09679 0.00007 0.00000 -0.00398 -0.00398 2.09281 A31 2.09289 -0.00034 0.00000 -0.00053 -0.00052 2.09237 A32 1.87641 -0.00009 0.00000 -0.00076 -0.00075 1.87566 A33 1.91915 0.00012 0.00000 0.00233 0.00234 1.92149 A34 1.98240 0.00011 0.00000 -0.00040 -0.00045 1.98195 A35 1.85782 0.00001 0.00000 -0.00031 -0.00032 1.85750 A36 1.90443 -0.00002 0.00000 -0.00088 -0.00085 1.90359 A37 1.91896 -0.00014 0.00000 -0.00003 -0.00003 1.91893 A38 1.98145 -0.00035 0.00000 0.00046 0.00041 1.98186 A39 1.87539 0.00013 0.00000 -0.00033 -0.00031 1.87508 A40 1.92089 0.00024 0.00000 0.00094 0.00096 1.92185 A41 1.90389 0.00004 0.00000 0.00016 0.00019 1.90408 A42 1.91975 0.00003 0.00000 -0.00118 -0.00118 1.91856 A43 1.85779 -0.00008 0.00000 -0.00006 -0.00007 1.85772 A44 2.10665 -0.00027 0.00000 0.00072 0.00072 2.10738 A45 2.06232 0.00051 0.00000 0.00096 0.00095 2.06327 A46 2.10131 -0.00022 0.00000 -0.00154 -0.00153 2.09977 A47 2.06328 -0.00015 0.00000 0.00024 0.00021 2.06349 A48 2.10708 0.00012 0.00000 0.00018 0.00020 2.10728 A49 2.10035 0.00002 0.00000 -0.00057 -0.00056 2.09979 D1 3.11864 0.00006 0.00000 0.00380 0.00384 3.12248 D2 -0.01298 0.00001 0.00000 0.00289 0.00292 -0.01007 D3 -3.12159 -0.00005 0.00000 -0.00357 -0.00361 -3.12520 D4 0.01053 -0.00001 0.00000 -0.00099 -0.00102 0.00951 D5 0.01056 0.00000 0.00000 -0.00376 -0.00378 0.00677 D6 2.70414 -0.00006 0.00000 -0.01319 -0.01316 2.69097 D7 -1.93941 0.00004 0.00000 -0.00910 -0.00901 -1.94842 D8 -3.11843 -0.00006 0.00000 -0.00492 -0.00496 -3.12339 D9 -0.42485 -0.00012 0.00000 -0.01434 -0.01434 -0.43919 D10 1.21479 -0.00002 0.00000 -0.01025 -0.01019 1.20460 D11 -2.67812 0.00002 0.00000 -0.00807 -0.00808 -2.68621 D12 -0.00390 0.00001 0.00000 -0.00138 -0.00136 -0.00526 D13 1.95508 -0.00012 0.00000 -0.00628 -0.00637 1.94872 D14 0.45151 0.00007 0.00000 -0.00483 -0.00482 0.44668 D15 3.12573 0.00006 0.00000 0.00187 0.00190 3.12763 D16 -1.19847 -0.00007 0.00000 -0.00304 -0.00311 -1.20158 D17 -0.00394 -0.00001 0.00000 0.00304 0.00304 -0.00090 D18 -2.66579 0.00009 0.00000 0.01460 0.01459 -2.65120 D19 1.84701 0.00006 0.00000 0.01451 0.01454 1.86155 D20 2.63515 0.00000 0.00000 0.01149 0.01150 2.64665 D21 -0.02670 0.00009 0.00000 0.02304 0.02305 -0.00365 D22 -1.79709 0.00007 0.00000 0.02296 0.02300 -1.77409 D23 -1.87661 0.00010 0.00000 0.01455 0.01453 -1.86208 D24 1.74473 0.00019 0.00000 0.02610 0.02608 1.77080 D25 -0.02566 0.00017 0.00000 0.02601 0.02603 0.00036 D26 1.19780 -0.00002 0.00000 -0.01715 -0.01715 1.18065 D27 -3.03674 -0.00009 0.00000 -0.01667 -0.01666 -3.05340 D28 -0.92557 0.00013 0.00000 -0.01663 -0.01664 -0.94221 D29 -0.90718 -0.00006 0.00000 -0.02014 -0.02013 -0.92731 D30 1.14146 -0.00013 0.00000 -0.01966 -0.01964 1.12182 D31 -3.03055 0.00009 0.00000 -0.01962 -0.01962 -3.05018 D32 -3.13556 -0.00007 0.00000 -0.02070 -0.02067 3.12695 D33 -1.08692 -0.00014 0.00000 -0.02022 -0.02018 -1.10710 D34 1.02425 0.00008 0.00000 -0.02019 -0.02016 1.00409 D35 -1.16424 0.00011 0.00000 -0.01470 -0.01469 -1.17894 D36 3.07341 -0.00024 0.00000 -0.02053 -0.02055 3.05286 D37 0.96299 0.00007 0.00000 -0.02035 -0.02033 0.94266 D38 -3.10800 0.00015 0.00000 -0.01816 -0.01817 -3.12617 D39 1.12966 -0.00021 0.00000 -0.02399 -0.02403 1.10563 D40 -0.98076 0.00011 0.00000 -0.02380 -0.02381 -1.00457 D41 0.94614 0.00009 0.00000 -0.01835 -0.01834 0.92780 D42 -1.09939 -0.00026 0.00000 -0.02418 -0.02420 -1.12359 D43 3.07337 0.00005 0.00000 -0.02400 -0.02398 3.04939 D44 -2.96445 -0.00010 0.00000 -0.01571 -0.01574 -2.98020 D45 -0.94872 -0.00007 0.00000 -0.01528 -0.01531 -0.96403 D46 1.20994 -0.00009 0.00000 -0.01382 -0.01387 1.19607 D47 -1.19145 -0.00002 0.00000 -0.01784 -0.01785 -1.20929 D48 0.82429 0.00001 0.00000 -0.01741 -0.01741 0.80687 D49 2.98295 0.00000 0.00000 -0.01596 -0.01598 2.96697 D50 1.55988 -0.00010 0.00000 -0.01326 -0.01325 1.54663 D51 -2.70757 -0.00007 0.00000 -0.01283 -0.01281 -2.72039 D52 -0.54891 -0.00009 0.00000 -0.01137 -0.01138 -0.56029 D53 1.82184 -0.00019 0.00000 -0.00128 -0.00124 1.82060 D54 -1.14850 -0.00029 0.00000 -0.00205 -0.00199 -1.15048 D55 0.01306 0.00008 0.00000 0.00400 0.00400 0.01706 D56 -2.95727 -0.00001 0.00000 0.00323 0.00325 -2.95402 D57 -2.72385 0.00019 0.00000 -0.00066 -0.00068 -2.72453 D58 0.58900 0.00009 0.00000 -0.00142 -0.00142 0.58758 D59 -1.18290 0.00014 0.00000 -0.00886 -0.00880 -1.19170 D60 2.99348 0.00021 0.00000 -0.00912 -0.00908 2.98440 D61 0.97744 0.00010 0.00000 -0.00936 -0.00932 0.96812 D62 -2.94697 -0.00013 0.00000 -0.01530 -0.01529 -2.96226 D63 1.22941 -0.00006 0.00000 -0.01556 -0.01557 1.21385 D64 -0.78663 -0.00017 0.00000 -0.01580 -0.01581 -0.80244 D65 0.57714 -0.00013 0.00000 -0.01277 -0.01276 0.56438 D66 -1.52966 -0.00006 0.00000 -0.01303 -0.01304 -1.54270 D67 2.73748 -0.00017 0.00000 -0.01327 -0.01328 2.72420 D68 1.14571 0.00021 0.00000 0.00474 0.00468 1.15039 D69 -1.82742 0.00021 0.00000 0.00583 0.00579 -1.82163 D70 2.95148 -0.00010 0.00000 0.00044 0.00043 2.95191 D71 -0.02165 -0.00010 0.00000 0.00154 0.00154 -0.02011 D72 -0.58796 -0.00007 0.00000 -0.00043 -0.00042 -0.58838 D73 2.72210 -0.00006 0.00000 0.00067 0.00069 2.72279 D74 -0.01922 -0.00005 0.00000 0.01643 0.01643 -0.00279 D75 2.07145 -0.00008 0.00000 0.01642 0.01643 2.08788 D76 -2.18018 -0.00013 0.00000 0.01577 0.01579 -2.16440 D77 -2.11219 0.00000 0.00000 0.01827 0.01827 -2.09392 D78 -0.02151 -0.00003 0.00000 0.01827 0.01827 -0.00324 D79 2.01004 -0.00008 0.00000 0.01762 0.01762 2.02766 D80 2.13954 0.00008 0.00000 0.01917 0.01915 2.15869 D81 -2.05297 0.00005 0.00000 0.01916 0.01915 -2.03382 D82 -0.02142 -0.00001 0.00000 0.01851 0.01851 -0.00291 D83 -0.00824 0.00009 0.00000 0.00799 0.00799 -0.00025 D84 2.96556 0.00010 0.00000 0.00697 0.00696 2.97252 D85 -2.97912 0.00001 0.00000 0.00700 0.00702 -2.97210 D86 -0.00532 0.00002 0.00000 0.00598 0.00599 0.00067 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.077221 0.001800 NO RMS Displacement 0.015919 0.001200 NO Predicted change in Energy=-4.097490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.084139 0.027674 0.320004 2 6 0 1.425998 -1.118423 -0.168237 3 6 0 1.389898 1.160322 -0.149389 4 8 0 1.847068 2.245036 0.173389 5 8 0 1.918957 -2.193303 0.134151 6 6 0 0.226834 0.713189 -0.965054 7 1 0 -0.182917 1.357436 -1.747111 8 6 0 0.248826 -0.694773 -0.975957 9 1 0 -0.143185 -1.340769 -1.765650 10 6 0 -1.394543 1.330224 0.325885 11 1 0 -1.259356 2.420352 0.233302 12 6 0 -1.352444 -1.383686 0.304143 13 1 0 -1.181097 -2.467027 0.194148 14 6 0 -2.464530 0.724887 -0.516659 15 1 0 -3.454245 1.075608 -0.109684 16 1 0 -2.396374 1.116200 -1.566452 17 6 0 -2.442440 -0.797870 -0.527338 18 1 0 -3.419982 -1.183345 -0.122406 19 1 0 -2.366238 -1.171928 -1.582830 20 6 0 -0.952817 0.669426 1.469199 21 1 0 -0.481903 1.225656 2.294016 22 6 0 -0.931009 -0.727653 1.457918 23 1 0 -0.443327 -1.282167 2.274053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408924 0.000000 3 C 1.408968 2.279109 0.000000 4 O 2.234814 3.406885 1.220572 0.000000 5 O 2.234852 1.220579 3.406919 4.439095 0.000000 6 C 2.360273 2.329746 1.489280 2.503551 3.538252 7 H 3.343766 3.348332 2.250625 2.932063 4.534839 8 C 2.360046 1.489170 2.329514 3.538058 2.503452 9 H 3.344183 2.250223 3.349343 4.536406 2.930612 10 C 3.714553 3.767690 2.829817 3.371673 4.840588 11 H 4.112345 4.460414 2.958492 3.111944 5.603331 12 C 3.715143 2.830768 3.768038 4.839587 3.374380 13 H 4.111099 2.957533 4.459337 5.601228 3.112693 14 C 4.677232 4.319189 3.896294 4.623515 5.306066 15 H 5.653008 5.351073 4.845047 5.436140 6.294167 16 H 4.981827 4.643175 4.043002 4.723147 5.697977 17 C 4.678614 3.898271 4.320205 5.305674 4.626725 18 H 5.653109 4.846632 5.350556 6.291511 5.439678 19 H 4.986550 4.047838 4.647870 5.701920 4.728015 20 C 3.309923 3.396522 2.889485 3.464250 4.269034 21 H 3.452022 3.898395 3.078658 3.310635 4.703023 22 C 3.310058 2.890081 3.396247 4.266686 3.467390 23 H 3.452835 3.079930 3.898658 4.701049 3.315077 6 7 8 9 10 6 C 0.000000 7 H 1.092960 0.000000 8 C 1.408176 2.234422 0.000000 9 H 2.235311 2.698562 1.092977 0.000000 10 C 2.162434 2.401269 2.914802 3.615885 0.000000 11 H 2.561098 2.492097 3.666186 4.403145 1.102372 12 C 2.915796 3.617898 2.162712 2.397539 2.714324 13 H 3.666032 4.403563 2.560217 2.487273 3.805526 14 C 2.728485 2.668312 3.096561 3.348964 1.490364 15 H 3.796491 3.669085 4.194927 4.420885 2.120595 16 H 2.721271 2.233881 3.259661 3.339647 2.151839 17 C 3.098373 3.352408 2.730348 2.667346 2.520885 18 H 4.195970 4.424232 3.798342 3.669119 3.259049 19 H 3.264863 3.345379 2.726634 2.236939 3.293653 20 C 2.705380 3.377981 3.046929 3.893667 1.392460 21 H 3.374384 4.054314 3.861960 4.814786 2.171954 22 C 3.047527 3.896081 2.704966 3.374607 2.393997 23 H 3.862949 4.817165 3.374415 4.051262 3.394813 11 12 13 14 15 11 H 0.000000 12 C 3.805836 0.000000 13 H 4.888162 1.102309 0.000000 14 C 2.211218 2.521216 3.512942 0.000000 15 H 2.596828 3.261434 4.220163 1.126131 0.000000 16 H 2.496545 3.292165 4.173263 1.122425 1.800809 17 C 3.512152 1.490849 2.213055 1.522955 2.169817 18 H 4.216807 2.120565 2.600125 2.170179 2.259249 19 H 4.174685 2.152507 2.497897 2.178139 2.899196 20 C 2.164983 2.394228 3.393406 2.496394 2.985800 21 H 2.505648 3.395011 4.305139 3.475841 3.825585 22 C 3.393734 1.392546 2.164505 2.891455 3.475032 23 H 4.305718 2.171945 2.504836 3.987680 4.506321 16 17 18 19 20 16 H 0.000000 17 C 2.178427 0.000000 18 H 2.901888 1.126121 0.000000 19 H 2.288385 1.122403 1.800929 0.000000 20 C 3.390965 2.891037 3.471725 3.834478 0.000000 21 H 4.310498 3.987279 4.502742 4.932449 1.100670 22 C 3.833262 2.496116 2.983298 3.391668 1.397294 23 H 4.931129 3.475454 3.822729 4.311065 2.171654 21 22 23 21 H 0.000000 22 C 2.171675 0.000000 23 H 2.508199 1.100634 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 -2.154107 -0.000695 0.219074 2 6 0 -1.467120 1.139226 -0.243197 3 6 0 -1.466140 -1.139882 -0.243685 4 8 0 -1.947345 -2.220123 0.058502 5 8 0 -1.950769 2.218970 0.056887 6 6 0 -0.277227 -0.703819 -1.027452 7 1 0 0.141273 -1.347639 -1.805215 8 6 0 -0.277538 0.704357 -1.026401 9 1 0 0.143034 1.350918 -1.800790 10 6 0 1.303227 -1.356717 0.296183 11 1 0 1.153731 -2.443805 0.190755 12 6 0 1.302937 1.357607 0.297490 13 1 0 1.150766 2.444356 0.193050 14 6 0 2.402148 -0.760810 -0.515268 15 1 0 3.376395 -1.130190 -0.087983 16 1 0 2.353186 -1.142095 -1.569811 17 6 0 2.403480 0.762142 -0.512978 18 1 0 3.376803 1.129050 -0.081503 19 1 0 2.358252 1.146282 -1.566629 20 6 0 0.844372 -0.698922 1.434473 21 1 0 0.345454 -1.254813 2.242891 22 6 0 0.844089 0.698372 1.435053 23 1 0 0.345509 1.253385 2.244234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582247 0.8583862 0.6510389 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 468.6578132913 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004329 0.000774 0.000251 Ang= 0.50 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) = -0.515022629286E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000034460 0.000021591 -0.000024130 2 6 0.000080870 -0.000038307 -0.000012687 3 6 -0.000023963 0.000078653 0.000110324 4 8 0.000027279 -0.000006099 -0.000051599 5 8 -0.000036356 0.000007256 0.000037362 6 6 0.000166439 0.000013338 -0.000189979 7 1 -0.000095733 0.000028176 0.000109463 8 6 -0.000012781 -0.000220830 -0.000181910 9 1 0.000017786 0.000106880 -0.000054465 10 6 -0.000244987 0.000448629 -0.000225533 11 1 0.000024868 0.000031283 -0.000052195 12 6 -0.000362821 -0.000091487 -0.000179426 13 1 -0.000160888 -0.000040367 -0.000137612 14 6 -0.000090667 -0.000083008 -0.000070945 15 1 0.000009103 0.000011449 0.000012828 16 1 0.000027293 0.000003503 -0.000006110 17 6 0.000255343 -0.000199483 0.000006188 18 1 0.000012275 0.000014478 -0.000001981 19 1 0.000063173 -0.000038411 0.000022873 20 6 0.000171211 -0.000075986 0.000430747 21 1 -0.000021929 0.000008218 0.000010658 22 6 0.000126067 0.000031820 0.000435845 23 1 0.000033961 -0.000011296 0.000012284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448629 RMS 0.000138083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525318 RMS 0.000079616 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 18 19 20 22 23 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07999 0.00074 0.00367 0.00798 0.00944 Eigenvalues --- 0.01034 0.01294 0.01594 0.01923 0.02211 Eigenvalues --- 0.02434 0.02883 0.03066 0.03393 0.03518 Eigenvalues --- 0.03664 0.03730 0.03824 0.03918 0.04171 Eigenvalues --- 0.04252 0.04360 0.04665 0.04852 0.05556 Eigenvalues --- 0.05994 0.06834 0.06974 0.07281 0.07334 Eigenvalues --- 0.08461 0.09850 0.10194 0.10306 0.10856 Eigenvalues --- 0.13745 0.15373 0.17000 0.17339 0.23948 Eigenvalues --- 0.28286 0.29635 0.30035 0.31708 0.32351 Eigenvalues --- 0.32414 0.32483 0.33418 0.33587 0.34495 Eigenvalues --- 0.36325 0.36680 0.36758 0.37158 0.38168 Eigenvalues --- 0.41517 0.41710 0.49647 0.52166 0.59739 Eigenvalues --- 0.71568 1.18843 1.19671 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D73 D72 1 0.59067 0.55658 0.13253 0.13163 0.13059 D11 D65 D57 D52 D18 1 -0.12862 -0.12162 -0.11848 0.11523 -0.11452 RFO step: Lambda0=2.417631002D-07 Lambda=-9.92744067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00681783 RMS(Int)= 0.00002052 Iteration 2 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66248 0.00007 0.00000 -0.00007 -0.00007 2.66241 R2 2.66256 0.00004 0.00000 0.00010 0.00010 2.66266 R3 2.30656 -0.00001 0.00000 -0.00004 -0.00004 2.30652 R4 2.81412 0.00005 0.00000 0.00048 0.00048 2.81460 R5 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R6 2.81433 0.00004 0.00000 -0.00052 -0.00052 2.81381 R7 2.06540 -0.00003 0.00000 -0.00023 -0.00023 2.06516 R8 2.66107 0.00014 0.00000 0.00135 0.00134 2.66241 R9 4.08641 0.00011 0.00000 0.00076 0.00076 4.08717 R10 2.06543 -0.00003 0.00000 -0.00009 -0.00009 2.06534 R11 4.08693 0.00020 0.00000 -0.00243 -0.00243 4.08450 R12 2.08318 0.00004 0.00000 -0.00009 -0.00009 2.08309 R13 2.81638 0.00011 0.00000 0.00030 0.00030 2.81668 R14 2.63137 0.00053 0.00000 0.00237 0.00237 2.63374 R15 2.08306 0.00003 0.00000 0.00021 0.00021 2.08327 R16 2.81730 -0.00027 0.00000 -0.00101 -0.00101 2.81629 R17 2.63153 0.00051 0.00000 0.00166 0.00167 2.63320 R18 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R19 2.12108 0.00001 0.00000 -0.00003 -0.00003 2.12105 R20 2.87797 0.00010 0.00000 -0.00003 -0.00003 2.87794 R21 2.12806 -0.00002 0.00000 -0.00007 -0.00007 2.12799 R22 2.12104 0.00000 0.00000 0.00013 0.00013 2.12117 R23 2.07996 0.00000 0.00000 -0.00013 -0.00013 2.07984 R24 2.64050 0.00017 0.00000 0.00000 0.00000 2.64050 R25 2.07990 0.00003 0.00000 -0.00001 -0.00001 2.07989 A1 1.88421 0.00004 0.00000 0.00021 0.00021 1.88443 A2 2.02845 0.00001 0.00000 -0.00007 -0.00007 2.02838 A3 1.90265 -0.00002 0.00000 0.00028 0.00028 1.90293 A4 2.35204 0.00000 0.00000 -0.00019 -0.00019 2.35185 A5 2.02835 0.00002 0.00000 0.00000 0.00000 2.02834 A6 1.90277 -0.00002 0.00000 -0.00012 -0.00012 1.90265 A7 2.35204 0.00001 0.00000 0.00011 0.00011 2.35215 A8 2.10331 0.00000 0.00000 0.00045 0.00045 2.10376 A9 1.86736 0.00001 0.00000 0.00046 0.00046 1.86781 A10 1.74459 0.00002 0.00000 -0.00122 -0.00121 1.74338 A11 2.20145 -0.00001 0.00000 0.00037 0.00037 2.20182 A12 1.54867 -0.00007 0.00000 -0.00258 -0.00258 1.54609 A13 1.87720 0.00004 0.00000 0.00138 0.00136 1.87856 A14 1.86773 -0.00002 0.00000 -0.00082 -0.00082 1.86691 A15 2.10280 0.00005 0.00000 0.00077 0.00075 2.10356 A16 1.74529 0.00003 0.00000 0.00409 0.00409 1.74939 A17 2.20303 -0.00004 0.00000 -0.00242 -0.00242 2.20061 A18 1.87795 -0.00001 0.00000 -0.00144 -0.00145 1.87650 A19 1.54462 0.00001 0.00000 0.00259 0.00260 1.54722 A20 1.71134 0.00001 0.00000 -0.00071 -0.00071 1.71064 A21 1.65581 -0.00016 0.00000 -0.00183 -0.00183 1.65398 A22 1.68797 0.00010 0.00000 0.00262 0.00262 1.69059 A23 2.02887 0.00005 0.00000 0.00063 0.00063 2.02950 A24 2.09363 0.00000 0.00000 0.00072 0.00072 2.09436 A25 2.09345 -0.00002 0.00000 -0.00143 -0.00144 2.09201 A26 1.71015 0.00003 0.00000 0.00164 0.00164 1.71179 A27 1.65694 -0.00015 0.00000 -0.00220 -0.00221 1.65474 A28 1.68733 0.00010 0.00000 0.00143 0.00143 1.68876 A29 2.03105 -0.00011 0.00000 -0.00439 -0.00438 2.02667 A30 2.09281 0.00005 0.00000 0.00247 0.00247 2.09529 A31 2.09237 0.00007 0.00000 0.00153 0.00153 2.09390 A32 1.87566 0.00000 0.00000 -0.00038 -0.00037 1.87529 A33 1.92149 -0.00003 0.00000 0.00000 0.00000 1.92149 A34 1.98195 0.00002 0.00000 -0.00022 -0.00023 1.98171 A35 1.85750 0.00001 0.00000 0.00038 0.00037 1.85788 A36 1.90359 0.00000 0.00000 0.00028 0.00029 1.90387 A37 1.91893 0.00001 0.00000 -0.00003 -0.00002 1.91891 A38 1.98186 0.00010 0.00000 0.00060 0.00058 1.98244 A39 1.87508 -0.00003 0.00000 0.00090 0.00091 1.87598 A40 1.92185 -0.00008 0.00000 -0.00143 -0.00142 1.92042 A41 1.90408 -0.00005 0.00000 -0.00069 -0.00069 1.90339 A42 1.91856 0.00002 0.00000 0.00048 0.00049 1.91905 A43 1.85772 0.00003 0.00000 0.00013 0.00012 1.85784 A44 2.10738 0.00002 0.00000 -0.00026 -0.00026 2.10712 A45 2.06327 -0.00006 0.00000 -0.00009 -0.00009 2.06317 A46 2.09977 0.00004 0.00000 0.00054 0.00054 2.10031 A47 2.06349 -0.00007 0.00000 -0.00046 -0.00047 2.06302 A48 2.10728 0.00004 0.00000 -0.00029 -0.00028 2.10700 A49 2.09979 0.00003 0.00000 0.00070 0.00070 2.10049 D1 3.12248 0.00001 0.00000 0.00410 0.00410 3.12659 D2 -0.01007 0.00001 0.00000 0.00206 0.00207 -0.00800 D3 -3.12520 0.00002 0.00000 0.00246 0.00245 -3.12274 D4 0.00951 0.00000 0.00000 0.00046 0.00045 0.00996 D5 0.00677 -0.00001 0.00000 -0.00390 -0.00391 0.00287 D6 2.69097 -0.00005 0.00000 -0.00942 -0.00942 2.68155 D7 -1.94842 -0.00001 0.00000 -0.00372 -0.00371 -1.95213 D8 -3.12339 -0.00001 0.00000 -0.00648 -0.00648 -3.12987 D9 -0.43919 -0.00005 0.00000 -0.01199 -0.01200 -0.45119 D10 1.20460 -0.00001 0.00000 -0.00630 -0.00629 1.19832 D11 -2.68621 -0.00002 0.00000 -0.00545 -0.00545 -2.69166 D12 -0.00526 0.00000 0.00000 -0.00291 -0.00291 -0.00817 D13 1.94872 0.00005 0.00000 -0.00176 -0.00177 1.94695 D14 0.44668 -0.00006 0.00000 -0.00798 -0.00798 0.43870 D15 3.12763 -0.00004 0.00000 -0.00545 -0.00544 3.12219 D16 -1.20158 0.00002 0.00000 -0.00429 -0.00430 -1.20588 D17 -0.00090 0.00001 0.00000 0.00403 0.00403 0.00314 D18 -2.65120 0.00001 0.00000 0.00883 0.00883 -2.64237 D19 1.86155 0.00003 0.00000 0.00770 0.00770 1.86925 D20 2.64665 0.00003 0.00000 0.00678 0.00679 2.65344 D21 -0.00365 0.00004 0.00000 0.01159 0.01158 0.00793 D22 -1.77409 0.00005 0.00000 0.01045 0.01046 -1.76363 D23 -1.86208 -0.00004 0.00000 0.00465 0.00465 -1.85743 D24 1.77080 -0.00003 0.00000 0.00945 0.00944 1.78025 D25 0.00036 -0.00002 0.00000 0.00832 0.00831 0.00868 D26 1.18065 0.00001 0.00000 -0.00740 -0.00740 1.17325 D27 -3.05340 0.00003 0.00000 -0.00725 -0.00725 -3.06065 D28 -0.94221 -0.00001 0.00000 -0.00862 -0.00862 -0.95083 D29 -0.92731 0.00002 0.00000 -0.00727 -0.00727 -0.93459 D30 1.12182 0.00004 0.00000 -0.00712 -0.00712 1.11470 D31 -3.05018 0.00000 0.00000 -0.00848 -0.00849 -3.05866 D32 3.12695 0.00005 0.00000 -0.00697 -0.00697 3.11998 D33 -1.10710 0.00007 0.00000 -0.00682 -0.00682 -1.11392 D34 1.00409 0.00003 0.00000 -0.00819 -0.00819 0.99590 D35 -1.17894 -0.00010 0.00000 -0.00992 -0.00993 -1.18886 D36 3.05286 0.00004 0.00000 -0.00526 -0.00527 3.04759 D37 0.94266 -0.00002 0.00000 -0.00666 -0.00666 0.93600 D38 -3.12617 -0.00009 0.00000 -0.01025 -0.01025 -3.13642 D39 1.10563 0.00005 0.00000 -0.00559 -0.00559 1.10003 D40 -1.00457 -0.00001 0.00000 -0.00699 -0.00698 -1.01156 D41 0.92780 -0.00005 0.00000 -0.00834 -0.00834 0.91945 D42 -1.12359 0.00009 0.00000 -0.00369 -0.00369 -1.12728 D43 3.04939 0.00003 0.00000 -0.00508 -0.00508 3.04432 D44 -2.98020 0.00004 0.00000 -0.00665 -0.00665 -2.98685 D45 -0.96403 0.00004 0.00000 -0.00641 -0.00641 -0.97044 D46 1.19607 0.00003 0.00000 -0.00661 -0.00661 1.18946 D47 -1.20929 -0.00003 0.00000 -0.00829 -0.00829 -1.21758 D48 0.80687 -0.00003 0.00000 -0.00805 -0.00805 0.79882 D49 2.96697 -0.00004 0.00000 -0.00825 -0.00825 2.95872 D50 1.54663 0.00002 0.00000 -0.00834 -0.00834 1.53829 D51 -2.72039 0.00002 0.00000 -0.00810 -0.00810 -2.72849 D52 -0.56029 0.00001 0.00000 -0.00830 -0.00830 -0.56859 D53 1.82060 0.00007 0.00000 0.00368 0.00369 1.82428 D54 -1.15048 0.00006 0.00000 0.00237 0.00237 -1.14811 D55 0.01706 0.00000 0.00000 0.00271 0.00271 0.01977 D56 -2.95402 -0.00001 0.00000 0.00139 0.00139 -2.95262 D57 -2.72453 -0.00006 0.00000 0.00281 0.00280 -2.72172 D58 0.58758 -0.00007 0.00000 0.00149 0.00149 0.58907 D59 -1.19170 -0.00006 0.00000 -0.00860 -0.00859 -1.20030 D60 2.98440 -0.00005 0.00000 -0.00872 -0.00872 2.97568 D61 0.96812 -0.00002 0.00000 -0.00863 -0.00862 0.95949 D62 -2.96226 0.00000 0.00000 -0.00848 -0.00848 -2.97074 D63 1.21385 0.00002 0.00000 -0.00861 -0.00861 1.20524 D64 -0.80244 0.00004 0.00000 -0.00851 -0.00851 -0.81095 D65 0.56438 -0.00001 0.00000 -0.00795 -0.00795 0.55643 D66 -1.54270 0.00000 0.00000 -0.00808 -0.00808 -1.55078 D67 2.72420 0.00002 0.00000 -0.00798 -0.00798 2.71622 D68 1.15039 -0.00006 0.00000 0.00004 0.00003 1.15042 D69 -1.82163 -0.00006 0.00000 0.00032 0.00032 -1.82131 D70 2.95191 0.00006 0.00000 0.00350 0.00350 2.95541 D71 -0.02011 0.00005 0.00000 0.00378 0.00378 -0.01632 D72 -0.58838 0.00004 0.00000 0.00143 0.00143 -0.58695 D73 2.72279 0.00004 0.00000 0.00171 0.00172 2.72450 D74 -0.00279 0.00002 0.00000 0.01096 0.01097 0.00817 D75 2.08788 0.00002 0.00000 0.01201 0.01201 2.09989 D76 -2.16440 0.00004 0.00000 0.01203 0.01204 -2.15236 D77 -2.09392 0.00001 0.00000 0.01138 0.01139 -2.08253 D78 -0.00324 0.00001 0.00000 0.01243 0.01243 0.00918 D79 2.02766 0.00002 0.00000 0.01245 0.01246 2.04012 D80 2.15869 -0.00001 0.00000 0.01078 0.01078 2.16948 D81 -2.03382 -0.00001 0.00000 0.01183 0.01182 -2.02200 D82 -0.00291 0.00001 0.00000 0.01185 0.01185 0.00894 D83 -0.00025 -0.00001 0.00000 0.00164 0.00164 0.00139 D84 2.97252 -0.00001 0.00000 0.00126 0.00125 2.97377 D85 -2.97210 -0.00002 0.00000 0.00041 0.00041 -2.97169 D86 0.00067 -0.00001 0.00000 0.00003 0.00003 0.00070 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.035522 0.001800 NO RMS Displacement 0.006820 0.001200 NO Predicted change in Energy=-4.865945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.086131 0.033563 0.315793 2 6 0 1.428123 -1.116290 -0.163612 3 6 0 1.389170 1.162668 -0.158237 4 8 0 1.847531 2.249789 0.154592 5 8 0 1.920927 -2.188718 0.147530 6 6 0 0.224146 0.709304 -0.967137 7 1 0 -0.192379 1.349951 -1.748400 8 6 0 0.249389 -0.699342 -0.973010 9 1 0 -0.138205 -1.346829 -1.763595 10 6 0 -1.392126 1.330239 0.328997 11 1 0 -1.253433 2.419871 0.236329 12 6 0 -1.354653 -1.384033 0.303706 13 1 0 -1.189980 -2.468285 0.191403 14 6 0 -2.464427 0.727474 -0.512730 15 1 0 -3.452963 1.074283 -0.099619 16 1 0 -2.401017 1.124509 -1.560654 17 6 0 -2.439285 -0.795140 -0.531650 18 1 0 -3.419521 -1.183977 -0.136666 19 1 0 -2.353820 -1.163733 -1.588430 20 6 0 -0.952508 0.666649 1.473035 21 1 0 -0.482112 1.221303 2.299118 22 6 0 -0.934068 -0.730466 1.460252 23 1 0 -0.449607 -1.287723 2.276429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408889 0.000000 3 C 1.409021 2.279298 0.000000 4 O 2.234854 3.406999 1.220568 0.000000 5 O 2.234757 1.220560 3.407059 4.439119 0.000000 6 C 2.359985 2.329809 1.489006 2.503347 3.538373 7 H 3.344455 3.349615 2.250554 2.931266 4.536826 8 C 2.360463 1.489424 2.330244 3.538773 2.503576 9 H 3.343204 2.250883 3.347780 4.534120 2.932780 10 C 3.712118 3.765896 2.828619 3.372146 4.836560 11 H 4.105298 4.455910 2.952896 3.106701 5.596744 12 C 3.721387 2.834415 3.771955 4.845707 3.376585 13 H 4.124030 2.967893 4.467447 5.611421 3.123752 14 C 4.677130 4.321261 3.894261 4.621227 5.307679 15 H 5.651303 5.350486 4.843294 5.435225 6.291816 16 H 4.984548 4.651367 4.041503 4.717890 5.707413 17 C 4.678067 3.898132 4.316193 5.302765 4.627612 18 H 5.656795 4.848191 5.350768 6.294236 5.441567 19 H 4.977224 4.041714 4.633312 5.686968 4.726268 20 C 3.312602 3.394832 2.896643 3.476326 4.262242 21 H 3.455456 3.895944 3.089292 3.329266 4.693844 22 C 3.318905 2.892359 3.406009 4.280649 3.464207 23 H 3.466966 3.083676 3.913197 4.721549 3.311107 6 7 8 9 10 6 C 0.000000 7 H 1.092837 0.000000 8 C 1.408884 2.235170 0.000000 9 H 2.234576 2.697367 1.092929 0.000000 10 C 2.162836 2.399034 2.917018 3.621872 0.000000 11 H 2.560783 2.491931 3.667487 4.408113 1.102325 12 C 2.913710 3.610635 2.161424 2.398929 2.714649 13 H 3.665929 4.397382 2.560625 2.487149 3.806387 14 C 2.726764 2.660181 3.100397 3.358379 1.490523 15 H 3.795645 3.664134 4.197138 4.429246 2.120441 16 H 2.723258 2.228038 3.270536 3.356935 2.151969 17 C 3.089800 3.336238 2.726343 2.667775 2.520812 18 H 4.189332 4.408279 3.794106 3.666123 3.263196 19 H 3.246565 3.319040 2.714977 2.230058 3.289572 20 C 2.709386 3.379696 3.048544 3.897814 1.393714 21 H 3.380734 4.059914 3.864039 4.818632 2.172871 22 C 3.050674 3.895341 2.705975 3.377350 2.395007 23 H 3.868175 4.818998 3.375447 4.052439 3.396257 11 12 13 14 15 11 H 0.000000 12 C 3.805847 0.000000 13 H 4.888774 1.102420 0.000000 14 C 2.211742 2.521236 3.511822 0.000000 15 H 2.600269 3.257130 4.213736 1.126117 0.000000 16 H 2.494807 3.295982 4.176659 1.122410 1.801038 17 C 3.511742 1.490316 2.209747 1.522939 2.170008 18 H 4.221229 2.120762 2.593825 2.169625 2.258811 19 H 4.169271 2.151057 2.494831 2.178539 2.904030 20 C 2.166515 2.394650 3.395111 2.496570 2.981892 21 H 2.507309 3.395700 4.307738 3.475619 3.821192 22 C 3.394791 1.393428 2.166907 2.891409 3.469171 23 H 4.307481 2.172561 2.507831 3.987472 4.499425 16 17 18 19 20 16 H 0.000000 17 C 2.178386 0.000000 18 H 2.897274 1.126085 0.000000 19 H 2.288897 1.122474 1.801040 0.000000 20 C 3.392799 2.892420 3.478808 3.832302 0.000000 21 H 4.311544 3.988712 4.510741 4.929982 1.100603 22 C 3.836502 2.497506 2.988862 3.390852 1.397295 23 H 4.934579 3.476603 3.828078 4.310283 2.172077 21 22 23 21 H 0.000000 22 C 2.171949 0.000000 23 H 2.509339 1.100629 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 -2.155466 -0.000621 0.218183 2 6 0 -1.467443 1.138984 -0.243220 3 6 0 -1.467187 -1.140314 -0.243020 4 8 0 -1.950821 -2.220205 0.056515 5 8 0 -1.948928 2.218913 0.059587 6 6 0 -0.276696 -0.704955 -1.024258 7 1 0 0.146459 -1.350802 -1.797637 8 6 0 -0.277962 0.703926 -1.026959 9 1 0 0.138278 1.346536 -1.806888 10 6 0 1.299169 -1.356182 0.306310 11 1 0 1.144187 -2.443089 0.207648 12 6 0 1.308207 1.358386 0.287387 13 1 0 1.164480 2.445529 0.174282 14 6 0 2.400242 -0.769795 -0.509440 15 1 0 3.373191 -1.134273 -0.075083 16 1 0 2.353794 -1.163313 -1.559578 17 6 0 2.401300 0.753065 -0.524879 18 1 0 3.378809 1.124307 -0.106878 19 1 0 2.345960 1.125458 -1.582334 20 6 0 0.845129 -0.687826 1.441910 21 1 0 0.346889 -1.236292 2.255709 22 6 0 0.850624 0.709425 1.432424 23 1 0 0.357361 1.272969 2.238956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574374 0.8578474 0.6508871 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 468.5922134529 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001906 -0.000382 0.000579 Ang= 0.23 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) = -0.515005494844E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 -0.000016067 -0.000002613 0.000010082 2 6 -0.000102157 -0.000038313 -0.000020622 3 6 0.000027353 -0.000085845 -0.000054901 4 8 -0.000029178 0.000017402 0.000054160 5 8 0.000044543 -0.000006305 -0.000046726 6 6 -0.000120258 -0.000092236 0.000224357 7 1 0.000102490 -0.000007281 -0.000115612 8 6 -0.000076518 0.000319188 0.000152574 9 1 -0.000003500 -0.000075808 0.000042382 10 6 0.000286397 -0.000443315 0.000328110 11 1 -0.000005805 -0.000012910 0.000052735 12 6 0.000261009 0.000045626 0.000078380 13 1 0.000159055 0.000028062 0.000171016 14 6 0.000015508 0.000020491 0.000026884 15 1 -0.000012344 0.000004970 -0.000012845 16 1 -0.000025228 0.000000390 -0.000000059 17 6 -0.000201911 0.000129174 -0.000053046 18 1 -0.000007463 -0.000026124 0.000004826 19 1 -0.000066044 0.000024627 -0.000022890 20 6 -0.000127858 0.000030205 -0.000491213 21 1 -0.000006896 -0.000005686 -0.000017627 22 6 -0.000064463 0.000158104 -0.000307390 23 1 -0.000030666 0.000018197 -0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491213 RMS 0.000134139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579388 RMS 0.000076596 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 18 19 20 22 23 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07781 0.00040 0.00395 0.00784 0.00963 Eigenvalues --- 0.01051 0.01301 0.01602 0.01910 0.02211 Eigenvalues --- 0.02436 0.02885 0.03063 0.03391 0.03534 Eigenvalues --- 0.03663 0.03725 0.03861 0.03899 0.04179 Eigenvalues --- 0.04247 0.04376 0.04662 0.04858 0.05548 Eigenvalues --- 0.05994 0.06837 0.06962 0.07273 0.07318 Eigenvalues --- 0.08462 0.09855 0.10192 0.10310 0.10862 Eigenvalues --- 0.13745 0.15374 0.16995 0.17344 0.23909 Eigenvalues --- 0.28295 0.29678 0.30035 0.31701 0.32351 Eigenvalues --- 0.32414 0.32484 0.33419 0.33588 0.34544 Eigenvalues --- 0.36323 0.36666 0.36754 0.37162 0.38167 Eigenvalues --- 0.41518 0.41723 0.50035 0.52259 0.59800 Eigenvalues --- 0.71345 1.18843 1.19670 Eigenvectors required to have negative eigenvalues: R11 R9 D72 D73 D20 1 0.60000 0.55252 0.12910 0.12565 0.12336 D11 D65 D18 D57 D52 1 -0.12105 -0.12075 -0.11968 -0.11623 0.11509 RFO step: Lambda0=2.298582652D-07 Lambda=-1.01750409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01073945 RMS(Int)= 0.00004663 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 -0.00004 0.00000 0.00021 0.00021 2.66263 R2 2.66266 -0.00004 0.00000 -0.00018 -0.00018 2.66249 R3 2.30652 0.00001 0.00000 0.00003 0.00003 2.30656 R4 2.81460 -0.00006 0.00000 -0.00067 -0.00068 2.81393 R5 2.30654 0.00002 0.00000 -0.00003 -0.00003 2.30651 R6 2.81381 -0.00001 0.00000 0.00065 0.00065 2.81447 R7 2.06516 0.00004 0.00000 0.00019 0.00019 2.06535 R8 2.66241 -0.00019 0.00000 -0.00031 -0.00033 2.66207 R9 4.08717 -0.00013 0.00000 -0.00308 -0.00308 4.08409 R10 2.06534 0.00002 0.00000 -0.00014 -0.00014 2.06520 R11 4.08450 -0.00018 0.00000 0.00413 0.00413 4.08863 R12 2.08309 -0.00002 0.00000 0.00009 0.00009 2.08318 R13 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R14 2.63374 -0.00058 0.00000 -0.00043 -0.00042 2.63331 R15 2.08327 -0.00002 0.00000 -0.00008 -0.00008 2.08319 R16 2.81629 0.00022 0.00000 -0.00001 -0.00001 2.81628 R17 2.63320 -0.00034 0.00000 -0.00038 -0.00037 2.63283 R18 2.12805 0.00001 0.00000 -0.00009 -0.00009 2.12796 R19 2.12105 0.00000 0.00000 0.00014 0.00014 2.12118 R20 2.87794 -0.00008 0.00000 -0.00001 -0.00001 2.87793 R21 2.12799 0.00002 0.00000 0.00010 0.00010 2.12809 R22 2.12117 0.00001 0.00000 -0.00014 -0.00014 2.12103 R23 2.07984 -0.00002 0.00000 0.00003 0.00003 2.07987 R24 2.64050 -0.00025 0.00000 0.00021 0.00022 2.64073 R25 2.07989 -0.00002 0.00000 -0.00002 -0.00002 2.07987 A1 1.88443 -0.00005 0.00000 -0.00004 -0.00004 1.88439 A2 2.02838 -0.00001 0.00000 -0.00002 -0.00001 2.02836 A3 1.90293 0.00001 0.00000 -0.00021 -0.00021 1.90272 A4 2.35185 0.00000 0.00000 0.00022 0.00022 2.35207 A5 2.02834 0.00000 0.00000 0.00005 0.00005 2.02840 A6 1.90265 0.00001 0.00000 0.00015 0.00014 1.90279 A7 2.35215 -0.00001 0.00000 -0.00019 -0.00019 2.35196 A8 2.10376 0.00000 0.00000 -0.00136 -0.00137 2.10239 A9 1.86781 0.00000 0.00000 -0.00061 -0.00061 1.86721 A10 1.74338 -0.00003 0.00000 0.00559 0.00562 1.74900 A11 2.20182 0.00000 0.00000 -0.00030 -0.00030 2.20152 A12 1.54609 0.00007 0.00000 0.00054 0.00056 1.54665 A13 1.87856 -0.00003 0.00000 -0.00124 -0.00129 1.87728 A14 1.86691 0.00003 0.00000 0.00072 0.00072 1.86763 A15 2.10356 -0.00007 0.00000 0.00172 0.00171 2.10526 A16 1.74939 -0.00004 0.00000 -0.00642 -0.00639 1.74300 A17 2.20061 0.00005 0.00000 0.00012 0.00012 2.20073 A18 1.87650 0.00001 0.00000 0.00130 0.00124 1.87774 A19 1.54722 0.00000 0.00000 -0.00036 -0.00033 1.54688 A20 1.71064 -0.00001 0.00000 0.00116 0.00118 1.71181 A21 1.65398 0.00015 0.00000 0.00064 0.00063 1.65461 A22 1.69059 -0.00010 0.00000 -0.00166 -0.00166 1.68893 A23 2.02950 -0.00003 0.00000 -0.00127 -0.00126 2.02824 A24 2.09436 -0.00002 0.00000 -0.00031 -0.00031 2.09405 A25 2.09201 0.00004 0.00000 0.00155 0.00154 2.09355 A26 1.71179 -0.00002 0.00000 -0.00150 -0.00149 1.71031 A27 1.65474 0.00015 0.00000 -0.00009 -0.00010 1.65464 A28 1.68876 -0.00012 0.00000 0.00150 0.00150 1.69025 A29 2.02667 0.00009 0.00000 0.00174 0.00175 2.02842 A30 2.09529 -0.00004 0.00000 -0.00015 -0.00015 2.09514 A31 2.09390 -0.00005 0.00000 -0.00158 -0.00159 2.09230 A32 1.87529 0.00000 0.00000 0.00058 0.00059 1.87589 A33 1.92149 0.00004 0.00000 -0.00071 -0.00070 1.92079 A34 1.98171 -0.00003 0.00000 0.00053 0.00049 1.98220 A35 1.85788 -0.00001 0.00000 -0.00017 -0.00018 1.85770 A36 1.90387 0.00001 0.00000 -0.00007 -0.00006 1.90382 A37 1.91891 0.00000 0.00000 -0.00017 -0.00016 1.91875 A38 1.98244 -0.00012 0.00000 -0.00053 -0.00057 1.98187 A39 1.87598 0.00002 0.00000 -0.00073 -0.00072 1.87527 A40 1.92042 0.00008 0.00000 0.00097 0.00099 1.92141 A41 1.90339 0.00005 0.00000 0.00009 0.00010 1.90349 A42 1.91905 0.00000 0.00000 0.00013 0.00014 1.91919 A43 1.85784 -0.00003 0.00000 0.00007 0.00007 1.85791 A44 2.10712 -0.00005 0.00000 -0.00006 -0.00005 2.10706 A45 2.06317 0.00009 0.00000 0.00007 0.00006 2.06324 A46 2.10031 -0.00004 0.00000 -0.00014 -0.00013 2.10018 A47 2.06302 0.00005 0.00000 -0.00008 -0.00009 2.06293 A48 2.10700 -0.00001 0.00000 0.00033 0.00034 2.10733 A49 2.10049 -0.00004 0.00000 -0.00015 -0.00015 2.10034 D1 3.12659 -0.00001 0.00000 -0.00183 -0.00181 3.12477 D2 -0.00800 -0.00001 0.00000 -0.00124 -0.00122 -0.00922 D3 -3.12274 -0.00002 0.00000 -0.00181 -0.00183 -3.12457 D4 0.00996 -0.00001 0.00000 -0.00133 -0.00134 0.00862 D5 0.00287 0.00002 0.00000 0.00344 0.00343 0.00630 D6 2.68155 0.00005 0.00000 0.00829 0.00830 2.68985 D7 -1.95213 0.00001 0.00000 0.00437 0.00441 -1.94772 D8 -3.12987 0.00002 0.00000 0.00419 0.00418 -3.12569 D9 -0.45119 0.00005 0.00000 0.00905 0.00905 -0.44214 D10 1.19832 0.00002 0.00000 0.00513 0.00516 1.20347 D11 -2.69166 0.00003 0.00000 0.00792 0.00791 -2.68375 D12 -0.00817 0.00002 0.00000 0.00350 0.00350 -0.00467 D13 1.94695 -0.00003 0.00000 0.00420 0.00416 1.95111 D14 0.43870 0.00005 0.00000 0.00853 0.00853 0.44723 D15 3.12219 0.00004 0.00000 0.00411 0.00412 3.12631 D16 -1.20588 -0.00001 0.00000 0.00481 0.00478 -1.20110 D17 0.00314 -0.00002 0.00000 -0.00410 -0.00410 -0.00096 D18 -2.64237 -0.00001 0.00000 -0.00987 -0.00987 -2.65224 D19 1.86925 -0.00004 0.00000 -0.01050 -0.01049 1.85876 D20 2.65344 -0.00004 0.00000 -0.00921 -0.00920 2.64424 D21 0.00793 -0.00003 0.00000 -0.01498 -0.01497 -0.00704 D22 -1.76363 -0.00006 0.00000 -0.01561 -0.01559 -1.77923 D23 -1.85743 0.00003 0.00000 -0.00964 -0.00965 -1.86708 D24 1.78025 0.00004 0.00000 -0.01541 -0.01542 1.76483 D25 0.00868 0.00000 0.00000 -0.01604 -0.01603 -0.00736 D26 1.17325 -0.00001 0.00000 0.01251 0.01252 1.18577 D27 -3.06065 -0.00002 0.00000 0.01154 0.01156 -3.04909 D28 -0.95083 0.00003 0.00000 0.01297 0.01297 -0.93786 D29 -0.93459 -0.00002 0.00000 0.01338 0.01338 -0.92121 D30 1.11470 -0.00002 0.00000 0.01241 0.01241 1.12711 D31 -3.05866 0.00003 0.00000 0.01383 0.01382 -3.04484 D32 3.11998 -0.00004 0.00000 0.01375 0.01376 3.13374 D33 -1.11392 -0.00004 0.00000 0.01278 0.01279 -1.10113 D34 0.99590 0.00001 0.00000 0.01421 0.01420 1.01011 D35 -1.18886 0.00014 0.00000 0.01277 0.01276 -1.17610 D36 3.04759 0.00002 0.00000 0.01126 0.01124 3.05883 D37 0.93600 0.00007 0.00000 0.01263 0.01263 0.94863 D38 -3.13642 0.00012 0.00000 0.01420 0.01420 -3.12222 D39 1.10003 0.00001 0.00000 0.01269 0.01268 1.11271 D40 -1.01156 0.00005 0.00000 0.01407 0.01407 -0.99749 D41 0.91945 0.00006 0.00000 0.01393 0.01394 0.93339 D42 -1.12728 -0.00005 0.00000 0.01242 0.01242 -1.11487 D43 3.04432 -0.00001 0.00000 0.01380 0.01381 3.05813 D44 -2.98685 -0.00003 0.00000 0.01165 0.01163 -2.97521 D45 -0.97044 -0.00003 0.00000 0.01139 0.01138 -0.95906 D46 1.18946 -0.00003 0.00000 0.01101 0.01099 1.20045 D47 -1.21758 0.00003 0.00000 0.01306 0.01306 -1.20452 D48 0.79882 0.00003 0.00000 0.01281 0.01281 0.81163 D49 2.95872 0.00003 0.00000 0.01242 0.01242 2.97114 D50 1.53829 -0.00001 0.00000 0.01290 0.01290 1.55119 D51 -2.72849 -0.00002 0.00000 0.01264 0.01265 -2.71583 D52 -0.56859 -0.00001 0.00000 0.01226 0.01226 -0.55633 D53 1.82428 -0.00006 0.00000 -0.00256 -0.00255 1.82173 D54 -1.14811 -0.00007 0.00000 -0.00175 -0.00172 -1.14983 D55 0.01977 0.00001 0.00000 -0.00283 -0.00283 0.01694 D56 -2.95262 0.00001 0.00000 -0.00201 -0.00201 -2.95463 D57 -2.72172 0.00006 0.00000 -0.00247 -0.00248 -2.72420 D58 0.58907 0.00006 0.00000 -0.00165 -0.00165 0.58742 D59 -1.20030 0.00005 0.00000 0.01116 0.01117 -1.18912 D60 2.97568 0.00005 0.00000 0.01188 0.01190 2.98758 D61 0.95949 0.00003 0.00000 0.01169 0.01170 0.97120 D62 -2.97074 -0.00002 0.00000 0.01257 0.01258 -2.95816 D63 1.20524 -0.00002 0.00000 0.01330 0.01331 1.21855 D64 -0.81095 -0.00004 0.00000 0.01311 0.01311 -0.79784 D65 0.55643 -0.00001 0.00000 0.01256 0.01255 0.56898 D66 -1.55078 -0.00002 0.00000 0.01328 0.01328 -1.53750 D67 2.71622 -0.00003 0.00000 0.01309 0.01308 2.72930 D68 1.15042 0.00005 0.00000 -0.00152 -0.00154 1.14888 D69 -1.82131 0.00005 0.00000 -0.00218 -0.00219 -1.82350 D70 2.95541 -0.00005 0.00000 -0.00240 -0.00240 2.95300 D71 -0.01632 -0.00005 0.00000 -0.00306 -0.00306 -0.01938 D72 -0.58695 -0.00004 0.00000 -0.00198 -0.00198 -0.58893 D73 2.72450 -0.00003 0.00000 -0.00264 -0.00263 2.72187 D74 0.00817 -0.00002 0.00000 -0.01658 -0.01658 -0.00841 D75 2.09989 -0.00003 0.00000 -0.01779 -0.01779 2.08210 D76 -2.15236 -0.00004 0.00000 -0.01758 -0.01757 -2.16993 D77 -2.08253 0.00000 0.00000 -0.01761 -0.01761 -2.10014 D78 0.00918 -0.00001 0.00000 -0.01882 -0.01882 -0.00964 D79 2.04012 -0.00002 0.00000 -0.01861 -0.01860 2.02152 D80 2.16948 0.00001 0.00000 -0.01726 -0.01727 2.15221 D81 -2.02200 0.00000 0.00000 -0.01847 -0.01848 -2.04047 D82 0.00894 -0.00001 0.00000 -0.01826 -0.01826 -0.00932 D83 0.00139 0.00001 0.00000 -0.00342 -0.00342 -0.00203 D84 2.97377 0.00001 0.00000 -0.00271 -0.00271 2.97106 D85 -2.97169 0.00000 0.00000 -0.00261 -0.00260 -2.97429 D86 0.00070 0.00000 0.00000 -0.00190 -0.00190 -0.00120 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.044920 0.001800 NO RMS Displacement 0.010739 0.001200 NO Predicted change in Energy=-5.029208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.086038 0.022932 0.316266 2 6 0 1.424847 -1.120389 -0.174580 3 6 0 1.392392 1.158491 -0.146808 4 8 0 1.852528 2.241212 0.178362 5 8 0 1.915686 -2.197159 0.124506 6 6 0 0.227054 0.716445 -0.962130 7 1 0 -0.181240 1.364377 -1.741869 8 6 0 0.246864 -0.692030 -0.978435 9 1 0 -0.149050 -1.332323 -1.770656 10 6 0 -1.396414 1.330856 0.325372 11 1 0 -1.264136 2.421265 0.231892 12 6 0 -1.350325 -1.383222 0.307038 13 1 0 -1.178742 -2.466467 0.195791 14 6 0 -2.462916 0.722277 -0.519542 15 1 0 -3.454404 1.074796 -0.118650 16 1 0 -2.389336 1.109704 -1.570472 17 6 0 -2.441011 -0.800491 -0.524739 18 1 0 -3.418187 -1.183770 -0.116803 19 1 0 -2.366238 -1.179037 -1.578728 20 6 0 -0.955751 0.671666 1.471277 21 1 0 -0.488608 1.230069 2.296702 22 6 0 -0.930828 -0.725489 1.461378 23 1 0 -0.442913 -1.278644 2.278274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409002 0.000000 3 C 1.408927 2.279281 0.000000 4 O 2.234796 3.407029 1.220551 0.000000 5 O 2.234859 1.220577 3.407028 4.439147 0.000000 6 C 2.360312 2.330001 1.489352 2.503558 3.538551 7 H 3.343044 3.348130 2.250096 2.931270 4.534864 8 C 2.360080 1.489066 2.329865 3.538396 2.503370 9 H 3.344783 2.251561 3.349192 4.535983 2.933039 10 C 3.719976 3.770686 2.833744 3.377274 4.843268 11 H 4.121018 4.465330 2.965663 3.122319 5.608266 12 C 3.712942 2.828890 3.766800 4.838527 3.370851 13 H 4.107360 2.954281 4.457401 5.599209 3.106942 14 C 4.677674 4.316146 3.897771 4.627882 5.301892 15 H 5.656153 5.350613 4.847601 5.441716 6.293066 16 H 4.976928 4.633554 4.041122 4.725689 5.686959 17 C 4.677551 3.894843 4.321507 5.308558 4.620932 18 H 5.651563 4.843794 5.350585 6.292699 5.434647 19 H 4.985829 4.043192 4.652068 5.708192 4.719370 20 C 3.317738 3.404050 2.892918 3.467208 4.276576 21 H 3.465272 3.910652 3.084481 3.315221 4.716457 22 C 3.312536 2.895084 3.396026 4.265503 3.472129 23 H 3.455310 3.087081 3.897306 4.697666 3.323459 6 7 8 9 10 6 C 0.000000 7 H 1.092938 0.000000 8 C 1.408709 2.234930 0.000000 9 H 2.234417 2.697046 1.092857 0.000000 10 C 2.161206 2.398178 2.914163 3.611340 0.000000 11 H 2.560419 2.487049 3.666146 4.398073 1.102374 12 C 2.916764 3.621336 2.163608 2.400513 2.714532 13 H 3.667147 4.407369 2.561208 2.492681 3.805764 14 C 2.726143 2.666912 3.090915 3.337760 1.490529 15 H 3.793812 3.665010 4.190500 4.410069 2.120860 16 H 2.714816 2.229332 3.247507 3.320007 2.151517 17 C 3.100157 3.357770 2.728054 2.662374 2.521213 18 H 4.196806 4.428512 3.796949 3.666681 3.256752 19 H 3.270812 3.357050 2.725038 2.230752 3.296320 20 C 2.706012 3.376985 3.050745 3.895750 1.393490 21 H 3.375791 4.052477 3.868063 4.819186 2.172650 22 C 3.048484 3.897463 2.709385 3.380158 2.394961 23 H 3.863865 4.818255 3.380246 4.059935 3.395951 11 12 13 14 15 11 H 0.000000 12 C 3.806206 0.000000 13 H 4.888612 1.102378 0.000000 14 C 2.210948 2.520758 3.511252 0.000000 15 H 2.594829 3.263466 4.221144 1.126070 0.000000 16 H 2.496955 3.289265 4.168239 1.122482 1.800937 17 C 3.512441 1.490310 2.210874 1.522934 2.169925 18 H 4.214001 2.120254 2.599643 2.169736 2.258857 19 H 4.177937 2.151716 2.493299 2.178581 2.897532 20 C 2.166166 2.394516 3.394771 2.497493 2.988922 21 H 2.506757 3.395675 4.307493 3.476633 3.828052 22 C 3.394819 1.393231 2.166605 2.892640 3.479361 23 H 4.307135 2.172580 2.507809 3.988968 4.511430 16 17 18 19 20 16 H 0.000000 17 C 2.178318 0.000000 18 H 2.903740 1.126139 0.000000 19 H 2.288872 1.122399 1.801067 0.000000 20 C 3.391059 2.890904 3.468175 3.836289 0.000000 21 H 4.310717 3.986926 4.498228 4.934394 1.100619 22 C 3.832400 2.496185 2.981214 3.392397 1.397412 23 H 4.930072 3.475328 3.820687 4.311098 2.172085 21 22 23 21 H 0.000000 22 C 2.171988 0.000000 23 H 2.509197 1.100618 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 -2.155289 0.002365 0.218370 2 6 0 -1.465950 1.140977 -0.243862 3 6 0 -1.468521 -1.138302 -0.242396 4 8 0 -1.952204 -2.217504 0.059461 5 8 0 -1.947151 2.221640 0.056842 6 6 0 -0.278435 -0.704838 -1.025960 7 1 0 0.137636 -1.349939 -1.803934 8 6 0 -0.276616 0.703870 -1.026001 9 1 0 0.146799 1.347090 -1.801452 10 6 0 1.305928 -1.358887 0.290408 11 1 0 1.159369 -2.445988 0.181046 12 6 0 1.301222 1.355610 0.303232 13 1 0 1.148572 2.442571 0.201004 14 6 0 2.400399 -0.757063 -0.522989 15 1 0 3.377098 -1.129355 -0.104074 16 1 0 2.344861 -1.131186 -1.579831 17 6 0 2.401595 0.765821 -0.510617 18 1 0 3.374929 1.129329 -0.076255 19 1 0 2.356492 1.157583 -1.561459 20 6 0 0.849357 -0.706250 1.433834 21 1 0 0.355222 -1.266885 2.241845 22 6 0 0.845748 0.691144 1.439948 23 1 0 0.347814 1.242280 2.252149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574949 0.8579089 0.6509162 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 468.5984957188 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002893 0.000029 -0.000292 Ang= -0.33 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) = -0.515021144459E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000021045 0.000007674 0.000008919 2 6 -0.000064688 -0.000016101 -0.000036147 3 6 0.000018445 -0.000027989 -0.000026198 4 8 0.000001241 0.000013810 0.000012364 5 8 0.000011926 0.000001058 -0.000005984 6 6 0.000040058 -0.000119820 0.000038359 7 1 -0.000042195 0.000007957 -0.000020316 8 6 -0.000145999 0.000210033 0.000184662 9 1 0.000112206 -0.000081523 0.000014061 10 6 0.000161198 -0.000221770 0.000292707 11 1 0.000056713 -0.000010786 0.000042462 12 6 0.000147963 0.000026785 0.000074583 13 1 0.000064569 0.000021212 0.000115372 14 6 -0.000038296 0.000012765 -0.000034680 15 1 -0.000006112 -0.000004253 0.000016511 16 1 -0.000041393 0.000008032 0.000001260 17 6 -0.000108800 0.000097278 -0.000045139 18 1 -0.000012444 -0.000032576 -0.000020393 19 1 -0.000019358 0.000027918 -0.000015436 20 6 -0.000060862 -0.000107755 -0.000352058 21 1 -0.000019563 -0.000001618 -0.000010688 22 6 -0.000029043 0.000172031 -0.000221147 23 1 -0.000004521 0.000017636 -0.000013074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352058 RMS 0.000094048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381690 RMS 0.000054789 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 18 19 20 22 23 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07799 0.00126 0.00418 0.00776 0.00946 Eigenvalues --- 0.01043 0.01299 0.01611 0.01907 0.02216 Eigenvalues --- 0.02456 0.02891 0.03061 0.03390 0.03556 Eigenvalues --- 0.03662 0.03723 0.03860 0.03896 0.04186 Eigenvalues --- 0.04304 0.04420 0.04658 0.04866 0.05556 Eigenvalues --- 0.05996 0.06831 0.06954 0.07268 0.07321 Eigenvalues --- 0.08457 0.09860 0.10191 0.10309 0.10875 Eigenvalues --- 0.13746 0.15374 0.16994 0.17347 0.23912 Eigenvalues --- 0.28316 0.29741 0.30035 0.31701 0.32351 Eigenvalues --- 0.32415 0.32486 0.33433 0.33592 0.34603 Eigenvalues --- 0.36322 0.36656 0.36762 0.37177 0.38163 Eigenvalues --- 0.41519 0.41737 0.50496 0.52372 0.59799 Eigenvalues --- 0.71352 1.18843 1.19670 Eigenvectors required to have negative eigenvalues: R11 R9 D72 D20 D73 1 0.59976 0.55595 0.12893 0.12588 0.12580 D11 D65 D52 D57 D18 1 -0.12445 -0.12030 0.11468 -0.11414 -0.11246 RFO step: Lambda0=4.459970838D-08 Lambda=-5.97942171D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523529 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66263 -0.00003 0.00000 -0.00009 -0.00009 2.66254 R2 2.66249 -0.00004 0.00000 0.00006 0.00007 2.66255 R3 2.30656 0.00000 0.00000 -0.00002 -0.00002 2.30654 R4 2.81393 -0.00005 0.00000 0.00031 0.00031 2.81423 R5 2.30651 0.00002 0.00000 0.00003 0.00003 2.30654 R6 2.81447 0.00000 0.00000 -0.00020 -0.00020 2.81427 R7 2.06535 0.00003 0.00000 0.00000 0.00000 2.06536 R8 2.66207 -0.00012 0.00000 -0.00057 -0.00057 2.66150 R9 4.08409 -0.00007 0.00000 0.00228 0.00228 4.08637 R10 2.06520 0.00000 0.00000 0.00017 0.00017 2.06537 R11 4.08863 -0.00012 0.00000 -0.00214 -0.00214 4.08649 R12 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R13 2.81669 0.00006 0.00000 0.00007 0.00007 2.81676 R14 2.63331 -0.00038 0.00000 -0.00106 -0.00105 2.63226 R15 2.08319 -0.00002 0.00000 -0.00004 -0.00004 2.08315 R16 2.81628 0.00016 0.00000 0.00051 0.00051 2.81679 R17 2.63283 -0.00024 0.00000 -0.00051 -0.00051 2.63231 R18 2.12796 0.00001 0.00000 0.00009 0.00009 2.12806 R19 2.12118 0.00000 0.00000 -0.00011 -0.00011 2.12107 R20 2.87793 -0.00004 0.00000 0.00010 0.00010 2.87802 R21 2.12809 0.00001 0.00000 -0.00004 -0.00004 2.12805 R22 2.12103 0.00000 0.00000 0.00006 0.00006 2.12109 R23 2.07987 -0.00002 0.00000 0.00003 0.00003 2.07989 R24 2.64073 -0.00025 0.00000 -0.00028 -0.00028 2.64045 R25 2.07987 -0.00002 0.00000 0.00003 0.00003 2.07989 A1 1.88439 -0.00003 0.00000 -0.00006 -0.00006 1.88433 A2 2.02836 -0.00001 0.00000 0.00004 0.00004 2.02840 A3 1.90272 0.00001 0.00000 -0.00005 -0.00006 1.90266 A4 2.35207 0.00000 0.00000 0.00001 0.00001 2.35208 A5 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02838 A6 1.90279 0.00000 0.00000 -0.00004 -0.00004 1.90275 A7 2.35196 0.00000 0.00000 0.00006 0.00006 2.35202 A8 2.10239 -0.00001 0.00000 0.00097 0.00096 2.10335 A9 1.86721 0.00000 0.00000 0.00021 0.00021 1.86742 A10 1.74900 -0.00002 0.00000 -0.00329 -0.00329 1.74571 A11 2.20152 0.00002 0.00000 0.00008 0.00007 2.20160 A12 1.54665 0.00002 0.00000 0.00026 0.00026 1.54691 A13 1.87728 -0.00002 0.00000 0.00033 0.00032 1.87759 A14 1.86763 0.00001 0.00000 -0.00005 -0.00005 1.86758 A15 2.10526 -0.00007 0.00000 -0.00228 -0.00228 2.10299 A16 1.74300 -0.00001 0.00000 0.00266 0.00266 1.74566 A17 2.20073 0.00005 0.00000 0.00134 0.00134 2.20206 A18 1.87774 0.00000 0.00000 -0.00016 -0.00017 1.87757 A19 1.54688 0.00001 0.00000 -0.00047 -0.00046 1.54642 A20 1.71181 -0.00001 0.00000 -0.00075 -0.00075 1.71106 A21 1.65461 0.00010 0.00000 0.00092 0.00091 1.65553 A22 1.68893 -0.00008 0.00000 -0.00041 -0.00041 1.68851 A23 2.02824 -0.00001 0.00000 0.00103 0.00103 2.02927 A24 2.09405 -0.00001 0.00000 -0.00031 -0.00031 2.09374 A25 2.09355 0.00002 0.00000 -0.00061 -0.00062 2.09293 A26 1.71031 -0.00001 0.00000 0.00072 0.00072 1.71103 A27 1.65464 0.00011 0.00000 0.00073 0.00072 1.65536 A28 1.69025 -0.00010 0.00000 -0.00186 -0.00186 1.68839 A29 2.02842 0.00005 0.00000 0.00103 0.00104 2.02945 A30 2.09514 -0.00002 0.00000 -0.00154 -0.00154 2.09360 A31 2.09230 -0.00003 0.00000 0.00071 0.00071 2.09302 A32 1.87589 0.00000 0.00000 -0.00049 -0.00049 1.87540 A33 1.92079 0.00003 0.00000 0.00057 0.00057 1.92136 A34 1.98220 -0.00004 0.00000 -0.00021 -0.00022 1.98198 A35 1.85770 -0.00001 0.00000 0.00001 0.00001 1.85771 A36 1.90382 0.00001 0.00000 -0.00001 -0.00001 1.90381 A37 1.91875 0.00001 0.00000 0.00013 0.00013 1.91888 A38 1.98187 -0.00008 0.00000 0.00011 0.00010 1.98196 A39 1.87527 0.00001 0.00000 0.00018 0.00018 1.87545 A40 1.92141 0.00005 0.00000 -0.00002 -0.00002 1.92139 A41 1.90349 0.00003 0.00000 0.00038 0.00038 1.90388 A42 1.91919 0.00001 0.00000 -0.00040 -0.00039 1.91880 A43 1.85791 -0.00002 0.00000 -0.00025 -0.00025 1.85766 A44 2.10706 -0.00004 0.00000 0.00014 0.00015 2.10721 A45 2.06324 0.00007 0.00000 0.00002 0.00002 2.06325 A46 2.10018 -0.00003 0.00000 -0.00010 -0.00010 2.10008 A47 2.06293 0.00005 0.00000 0.00041 0.00040 2.06333 A48 2.10733 -0.00002 0.00000 -0.00016 -0.00016 2.10718 A49 2.10034 -0.00003 0.00000 -0.00032 -0.00032 2.10002 D1 3.12477 0.00000 0.00000 0.00005 0.00005 3.12483 D2 -0.00922 0.00000 0.00000 0.00046 0.00046 -0.00876 D3 -3.12457 -0.00001 0.00000 -0.00017 -0.00017 -3.12474 D4 0.00862 0.00000 0.00000 0.00025 0.00025 0.00887 D5 0.00630 0.00000 0.00000 -0.00102 -0.00102 0.00528 D6 2.68985 0.00002 0.00000 -0.00245 -0.00245 2.68740 D7 -1.94772 0.00000 0.00000 -0.00189 -0.00189 -1.94961 D8 -3.12569 0.00000 0.00000 -0.00051 -0.00051 -3.12620 D9 -0.44214 0.00002 0.00000 -0.00194 -0.00194 -0.44408 D10 1.20347 0.00000 0.00000 -0.00138 -0.00137 1.20210 D11 -2.68375 -0.00001 0.00000 -0.00326 -0.00326 -2.68701 D12 -0.00467 0.00000 0.00000 -0.00089 -0.00089 -0.00556 D13 1.95111 -0.00003 0.00000 -0.00179 -0.00180 1.94931 D14 0.44723 0.00000 0.00000 -0.00273 -0.00273 0.44450 D15 3.12631 0.00002 0.00000 -0.00037 -0.00037 3.12594 D16 -1.20110 -0.00001 0.00000 -0.00127 -0.00127 -1.20237 D17 -0.00096 0.00000 0.00000 0.00113 0.00113 0.00017 D18 -2.65224 0.00002 0.00000 0.00393 0.00393 -2.64831 D19 1.85876 -0.00001 0.00000 0.00404 0.00404 1.86281 D20 2.64424 0.00001 0.00000 0.00398 0.00398 2.64822 D21 -0.00704 0.00004 0.00000 0.00677 0.00678 -0.00027 D22 -1.77923 0.00000 0.00000 0.00689 0.00689 -1.77233 D23 -1.86708 0.00003 0.00000 0.00462 0.00462 -1.86246 D24 1.76483 0.00006 0.00000 0.00741 0.00741 1.77224 D25 -0.00736 0.00002 0.00000 0.00753 0.00753 0.00018 D26 1.18577 -0.00004 0.00000 -0.00575 -0.00575 1.18003 D27 -3.04909 -0.00003 0.00000 -0.00463 -0.00463 -3.05372 D28 -0.93786 -0.00001 0.00000 -0.00516 -0.00516 -0.94301 D29 -0.92121 -0.00003 0.00000 -0.00652 -0.00652 -0.92773 D30 1.12711 -0.00003 0.00000 -0.00541 -0.00540 1.12171 D31 -3.04484 0.00000 0.00000 -0.00593 -0.00593 -3.05077 D32 3.13374 -0.00006 0.00000 -0.00677 -0.00677 3.12697 D33 -1.10113 -0.00005 0.00000 -0.00565 -0.00565 -1.10678 D34 1.01011 -0.00002 0.00000 -0.00618 -0.00618 1.00393 D35 -1.17610 0.00008 0.00000 -0.00385 -0.00385 -1.17995 D36 3.05883 0.00001 0.00000 -0.00517 -0.00518 3.05365 D37 0.94863 0.00003 0.00000 -0.00572 -0.00572 0.94291 D38 -3.12222 0.00007 0.00000 -0.00483 -0.00483 -3.12705 D39 1.11271 0.00000 0.00000 -0.00615 -0.00616 1.10655 D40 -0.99749 0.00002 0.00000 -0.00670 -0.00670 -1.00419 D41 0.93339 0.00001 0.00000 -0.00605 -0.00605 0.92734 D42 -1.11487 -0.00006 0.00000 -0.00737 -0.00738 -1.12224 D43 3.05813 -0.00004 0.00000 -0.00793 -0.00792 3.05020 D44 -2.97521 -0.00004 0.00000 -0.00689 -0.00689 -2.98210 D45 -0.95906 -0.00003 0.00000 -0.00685 -0.00685 -0.96591 D46 1.20045 -0.00003 0.00000 -0.00640 -0.00640 1.19404 D47 -1.20452 0.00000 0.00000 -0.00707 -0.00707 -1.21159 D48 0.81163 0.00001 0.00000 -0.00703 -0.00703 0.80460 D49 2.97114 0.00001 0.00000 -0.00658 -0.00658 2.96455 D50 1.55119 0.00000 0.00000 -0.00684 -0.00684 1.54436 D51 -2.71583 0.00000 0.00000 -0.00680 -0.00680 -2.72263 D52 -0.55633 0.00000 0.00000 -0.00635 -0.00635 -0.56268 D53 1.82173 -0.00004 0.00000 0.00030 0.00030 1.82204 D54 -1.14983 -0.00005 0.00000 -0.00009 -0.00009 -1.14992 D55 0.01694 0.00003 0.00000 0.00153 0.00153 0.01847 D56 -2.95463 0.00002 0.00000 0.00113 0.00113 -2.95349 D57 -2.72420 0.00004 0.00000 0.00099 0.00099 -2.72321 D58 0.58742 0.00003 0.00000 0.00060 0.00060 0.58802 D59 -1.18912 0.00002 0.00000 -0.00550 -0.00549 -1.19462 D60 2.98758 0.00003 0.00000 -0.00616 -0.00616 2.98142 D61 0.97120 0.00002 0.00000 -0.00596 -0.00596 0.96524 D62 -2.95816 -0.00003 0.00000 -0.00688 -0.00688 -2.96504 D63 1.21855 -0.00003 0.00000 -0.00755 -0.00755 1.21100 D64 -0.79784 -0.00004 0.00000 -0.00734 -0.00734 -0.80518 D65 0.56898 -0.00003 0.00000 -0.00710 -0.00710 0.56188 D66 -1.53750 -0.00003 0.00000 -0.00777 -0.00777 -1.54527 D67 2.72930 -0.00004 0.00000 -0.00756 -0.00757 2.72173 D68 1.14888 0.00005 0.00000 0.00108 0.00108 1.14996 D69 -1.82350 0.00005 0.00000 0.00162 0.00162 -1.82189 D70 2.95300 -0.00003 0.00000 0.00038 0.00038 2.95338 D71 -0.01938 -0.00003 0.00000 0.00092 0.00092 -0.01847 D72 -0.58893 -0.00002 0.00000 0.00120 0.00120 -0.58773 D73 2.72187 -0.00001 0.00000 0.00174 0.00174 2.72361 D74 -0.00841 0.00000 0.00000 0.00889 0.00889 0.00048 D75 2.08210 -0.00001 0.00000 0.00945 0.00945 2.09155 D76 -2.16993 -0.00002 0.00000 0.00915 0.00915 -2.16078 D77 -2.10014 0.00002 0.00000 0.00965 0.00965 -2.09049 D78 -0.00964 0.00000 0.00000 0.01022 0.01022 0.00058 D79 2.02152 0.00000 0.00000 0.00991 0.00992 2.03143 D80 2.15221 0.00002 0.00000 0.00957 0.00957 2.16178 D81 -2.04047 0.00001 0.00000 0.01013 0.01013 -2.03034 D82 -0.00932 0.00000 0.00000 0.00983 0.00983 0.00051 D83 -0.00203 0.00001 0.00000 0.00201 0.00201 -0.00002 D84 2.97106 0.00001 0.00000 0.00149 0.00149 2.97255 D85 -2.97429 0.00000 0.00000 0.00159 0.00159 -2.97270 D86 -0.00120 0.00000 0.00000 0.00107 0.00107 -0.00013 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.020837 0.001800 NO RMS Displacement 0.005235 0.001200 NO Predicted change in Energy=-2.975611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.085499 0.027464 0.317556 2 6 0 1.426067 -1.118774 -0.168694 3 6 0 1.390667 1.160102 -0.150968 4 8 0 1.849111 2.244843 0.169891 5 8 0 1.917981 -2.193630 0.135429 6 6 0 0.226323 0.712933 -0.964723 7 1 0 -0.185067 1.357335 -1.745761 8 6 0 0.248328 -0.695259 -0.975767 9 1 0 -0.142987 -1.340293 -1.766548 10 6 0 -1.394606 1.330637 0.326426 11 1 0 -1.258884 2.420660 0.233448 12 6 0 -1.352476 -1.383458 0.304902 13 1 0 -1.182815 -2.467105 0.194830 14 6 0 -2.464745 0.724860 -0.515963 15 1 0 -3.454369 1.074214 -0.107624 16 1 0 -2.397754 1.117354 -1.565389 17 6 0 -2.440893 -0.797888 -0.528337 18 1 0 -3.419192 -1.184726 -0.126562 19 1 0 -2.361366 -1.170896 -1.583984 20 6 0 -0.953425 0.669733 1.470465 21 1 0 -0.483712 1.226281 2.295701 22 6 0 -0.931732 -0.727320 1.459370 23 1 0 -0.444641 -1.281997 2.275745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408953 0.000000 3 C 1.408962 2.279219 0.000000 4 O 2.234827 3.406982 1.220567 0.000000 5 O 2.234836 1.220568 3.406993 4.439142 0.000000 6 C 2.360221 2.329850 1.489247 2.503505 3.538383 7 H 3.343846 3.348733 2.250601 2.931770 4.535531 8 C 2.360129 1.489229 2.329720 3.538254 2.503520 9 H 3.343710 2.250365 3.348757 4.535577 2.931431 10 C 3.716109 3.768415 2.831030 3.373718 4.840472 11 H 4.113315 4.460748 2.959207 3.113613 5.603013 12 C 3.716253 2.831017 3.768601 4.840760 3.373573 13 H 4.113369 2.959123 4.460831 5.603182 3.113399 14 C 4.678230 4.319491 3.897033 4.624943 5.305675 15 H 5.653901 5.350849 4.845992 5.438225 6.292856 16 H 4.983262 4.644635 4.044076 4.724224 5.699208 17 C 4.678137 3.896882 4.319373 5.305645 4.624766 18 H 5.654049 4.845891 5.351033 6.293238 5.438009 19 H 4.982623 4.043565 4.643796 5.698375 4.723895 20 C 3.313120 3.398173 2.892106 3.467949 4.269209 21 H 3.457032 3.901254 3.082834 3.316414 4.704328 22 C 3.313174 2.891893 3.398395 4.269613 3.467528 23 H 3.456993 3.082446 3.901428 4.704734 3.315722 6 7 8 9 10 6 C 0.000000 7 H 1.092939 0.000000 8 C 1.408408 2.234696 0.000000 9 H 2.234962 2.698037 1.092946 0.000000 10 C 2.162413 2.399511 2.915337 3.616760 0.000000 11 H 2.560817 2.490183 3.666448 4.403406 1.102369 12 C 2.915375 3.616629 2.162477 2.399090 2.714507 13 H 3.666452 4.403150 2.560841 2.489568 3.805918 14 C 2.728255 2.666338 3.096599 3.349534 1.490565 15 H 3.796398 3.667695 4.194601 4.421213 2.120561 16 H 2.722156 2.232959 3.261130 3.341327 2.151920 17 C 3.096297 3.349008 2.728120 2.666035 2.521102 18 H 4.194449 4.420796 3.796239 3.667052 3.260551 19 H 3.260128 3.339821 2.721519 2.232315 3.292713 20 C 2.706254 3.377466 3.048190 3.895544 1.392932 21 H 3.376098 4.054599 3.864027 4.817184 2.172248 22 C 3.048220 3.895659 2.706190 3.377040 2.394368 23 H 3.864010 4.817257 3.375915 4.053952 3.395310 11 12 13 14 15 11 H 0.000000 12 C 3.805940 0.000000 13 H 4.888509 1.102357 0.000000 14 C 2.211664 2.521104 3.512436 0.000000 15 H 2.597961 3.260105 4.218101 1.126119 0.000000 16 H 2.496286 3.293122 4.174062 1.122424 1.800937 17 C 3.512338 1.490580 2.211790 1.522985 2.170000 18 H 4.218453 2.120606 2.597917 2.170050 2.259293 19 H 4.173464 2.151960 2.496662 2.178359 2.900830 20 C 2.165471 2.394446 3.394055 2.496602 2.984743 21 H 2.506057 3.395404 4.306217 3.475826 3.824121 22 C 3.394067 1.392960 2.165399 2.891521 3.473427 23 H 4.306233 2.172252 2.505910 3.987722 4.504513 16 17 18 19 20 16 H 0.000000 17 C 2.178415 0.000000 18 H 2.900540 1.126115 0.000000 19 H 2.288615 1.122431 1.800907 0.000000 20 C 3.391586 2.891657 3.474121 3.834041 0.000000 21 H 4.310851 3.987857 4.505259 4.931937 1.100632 22 C 3.834215 2.496702 2.985273 3.391551 1.397265 23 H 4.932124 3.475954 3.824721 4.310880 2.171770 21 22 23 21 H 0.000000 22 C 2.171803 0.000000 23 H 2.508662 1.100633 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 -2.155106 0.000052 0.218209 2 6 0 -1.466953 1.139625 -0.243278 3 6 0 -1.467078 -1.139594 -0.243308 4 8 0 -1.949522 -2.219525 0.057995 5 8 0 -1.949204 2.219617 0.058117 6 6 0 -0.277350 -0.704303 -1.026202 7 1 0 0.142144 -1.348936 -1.802726 8 6 0 -0.277401 0.704104 -1.026277 9 1 0 0.142112 1.349101 -1.802498 10 6 0 1.303364 -1.357235 0.297072 11 1 0 1.153073 -2.444253 0.192096 12 6 0 1.303554 1.357272 0.296696 13 1 0 1.153212 2.444256 0.191558 14 6 0 2.402035 -0.761668 -0.515337 15 1 0 3.376383 -1.129575 -0.087043 16 1 0 2.353464 -1.144885 -1.569197 17 6 0 2.401932 0.761317 -0.515850 18 1 0 3.376451 1.129717 -0.088382 19 1 0 2.352766 1.143730 -1.569982 20 6 0 0.845892 -0.698466 1.435932 21 1 0 0.348573 -1.254037 2.245503 22 6 0 0.845983 0.698799 1.435722 23 1 0 0.348613 1.254625 2.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578779 0.8580885 0.6509294 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 468.6231518488 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\Endo\Endo_TS_ProductSP_Attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001142 0.000176 -0.000112 Ang= 0.13 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) = -0.515047000924E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000001982 0.000007390 0.000014880 2 6 0.000009014 0.000012277 0.000004413 3 6 -0.000000439 0.000019553 0.000005577 4 8 0.000002180 0.000000079 -0.000004860 5 8 0.000000598 0.000000631 -0.000006821 6 6 0.000031060 0.000007564 -0.000045945 7 1 -0.000012666 0.000008234 0.000021818 8 6 0.000000397 -0.000085599 -0.000028299 9 1 -0.000010345 0.000029165 -0.000005853 10 6 -0.000076720 0.000062310 -0.000051639 11 1 -0.000013070 0.000000643 -0.000025731 12 6 -0.000060558 -0.000017960 -0.000018204 13 1 -0.000027690 -0.000006986 -0.000036051 14 6 0.000030615 0.000003961 0.000000766 15 1 0.000002161 -0.000003271 -0.000000951 16 1 0.000009059 0.000000763 0.000001175 17 6 0.000039536 -0.000017555 0.000003936 18 1 0.000002638 0.000009304 0.000003680 19 1 0.000010148 -0.000008841 0.000005249 20 6 0.000036720 -0.000037364 0.000087156 21 1 0.000004761 0.000000629 0.000002146 22 6 0.000026679 0.000019887 0.000068131 23 1 -0.000002098 -0.000004814 0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087156 RMS 0.000027745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111156 RMS 0.000015483 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 18 19 20 22 23 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07705 0.00112 0.00388 0.00790 0.00937 Eigenvalues --- 0.01036 0.01300 0.01626 0.01899 0.02216 Eigenvalues --- 0.02451 0.02892 0.03061 0.03400 0.03583 Eigenvalues --- 0.03661 0.03719 0.03871 0.03904 0.04166 Eigenvalues --- 0.04330 0.04487 0.04659 0.04888 0.05556 Eigenvalues --- 0.05979 0.06839 0.06947 0.07258 0.07312 Eigenvalues --- 0.08452 0.09875 0.10188 0.10310 0.10886 Eigenvalues --- 0.13749 0.15372 0.16993 0.17352 0.23920 Eigenvalues --- 0.28332 0.29814 0.30035 0.31698 0.32351 Eigenvalues --- 0.32416 0.32488 0.33436 0.33595 0.34674 Eigenvalues --- 0.36321 0.36654 0.36769 0.37189 0.38163 Eigenvalues --- 0.41519 0.41736 0.50788 0.52475 0.59828 Eigenvalues --- 0.71272 1.18843 1.19669 Eigenvectors required to have negative eigenvalues: R11 R9 D72 D11 D20 1 0.60086 0.55642 0.12769 -0.12360 0.12301 D73 D65 D52 D18 D57 1 0.12179 -0.11955 0.11471 -0.11442 -0.11422 RFO step: Lambda0=5.150956710D-09 Lambda=-2.49372310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035494 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00002 0.00000 0.00001 0.00001 2.66255 R2 2.66255 0.00001 0.00000 0.00001 0.00001 2.66256 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.81423 0.00001 0.00000 0.00000 0.00000 2.81424 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81427 0.00000 0.00000 -0.00005 -0.00005 2.81422 R7 2.06536 -0.00001 0.00000 -0.00003 -0.00003 2.06533 R8 2.66150 0.00003 0.00000 0.00020 0.00020 2.66171 R9 4.08637 0.00001 0.00000 -0.00017 -0.00017 4.08620 R10 2.06537 -0.00001 0.00000 -0.00004 -0.00004 2.06533 R11 4.08649 0.00003 0.00000 -0.00018 -0.00018 4.08631 R12 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R13 2.81676 -0.00003 0.00000 -0.00011 -0.00011 2.81664 R14 2.63226 0.00011 0.00000 0.00029 0.00029 2.63256 R15 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R16 2.81679 -0.00005 0.00000 -0.00011 -0.00011 2.81668 R17 2.63231 0.00008 0.00000 0.00023 0.00023 2.63254 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R20 2.87802 0.00001 0.00000 -0.00005 -0.00005 2.87798 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R23 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R24 2.64045 0.00002 0.00000 -0.00003 -0.00003 2.64042 R25 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 A1 1.88433 0.00001 0.00000 0.00001 0.00001 1.88433 A2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A3 1.90266 0.00000 0.00000 0.00008 0.00008 1.90274 A4 2.35208 0.00000 0.00000 -0.00007 -0.00007 2.35201 A5 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A6 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A7 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A8 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A9 1.86742 0.00001 0.00000 0.00008 0.00008 1.86749 A10 1.74571 0.00000 0.00000 -0.00023 -0.00023 1.74548 A11 2.20160 0.00000 0.00000 0.00009 0.00009 2.20169 A12 1.54691 -0.00001 0.00000 -0.00010 -0.00010 1.54681 A13 1.87759 0.00000 0.00000 0.00009 0.00009 1.87768 A14 1.86758 -0.00001 0.00000 -0.00014 -0.00014 1.86744 A15 2.10299 0.00002 0.00000 0.00041 0.00041 2.10339 A16 1.74566 0.00001 0.00000 0.00032 0.00032 1.74598 A17 2.20206 -0.00002 0.00000 -0.00042 -0.00042 2.20164 A18 1.87757 0.00000 0.00000 -0.00012 -0.00012 1.87745 A19 1.54642 0.00000 0.00000 0.00018 0.00018 1.54660 A20 1.71106 0.00000 0.00000 0.00003 0.00003 1.71109 A21 1.65553 -0.00003 0.00000 -0.00038 -0.00038 1.65515 A22 1.68851 0.00002 0.00000 0.00027 0.00027 1.68878 A23 2.02927 0.00000 0.00000 -0.00025 -0.00025 2.02903 A24 2.09374 0.00001 0.00000 0.00022 0.00022 2.09397 A25 2.09293 0.00000 0.00000 0.00004 0.00004 2.09297 A26 1.71103 0.00001 0.00000 0.00005 0.00005 1.71109 A27 1.65536 -0.00003 0.00000 -0.00014 -0.00014 1.65522 A28 1.68839 0.00002 0.00000 0.00024 0.00024 1.68863 A29 2.02945 -0.00002 0.00000 -0.00050 -0.00050 2.02895 A30 2.09360 0.00001 0.00000 0.00042 0.00042 2.09402 A31 2.09302 0.00001 0.00000 0.00002 0.00002 2.09304 A32 1.87540 0.00000 0.00000 0.00007 0.00007 1.87547 A33 1.92136 -0.00001 0.00000 -0.00004 -0.00004 1.92132 A34 1.98198 0.00001 0.00000 -0.00001 -0.00001 1.98197 A35 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A36 1.90381 -0.00001 0.00000 -0.00005 -0.00005 1.90376 A37 1.91888 0.00000 0.00000 0.00003 0.00003 1.91891 A38 1.98196 0.00002 0.00000 0.00005 0.00005 1.98202 A39 1.87545 0.00000 0.00000 0.00004 0.00004 1.87549 A40 1.92139 -0.00002 0.00000 -0.00015 -0.00015 1.92124 A41 1.90388 -0.00001 0.00000 -0.00013 -0.00013 1.90375 A42 1.91880 0.00001 0.00000 0.00011 0.00011 1.91891 A43 1.85766 0.00001 0.00000 0.00006 0.00006 1.85772 A44 2.10721 0.00001 0.00000 -0.00005 -0.00005 2.10717 A45 2.06325 -0.00001 0.00000 -0.00001 -0.00001 2.06324 A46 2.10008 0.00001 0.00000 0.00006 0.00006 2.10014 A47 2.06333 -0.00001 0.00000 -0.00009 -0.00009 2.06324 A48 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A49 2.10002 0.00001 0.00000 0.00013 0.00013 2.10015 D1 3.12483 -0.00001 0.00000 -0.00058 -0.00058 3.12425 D2 -0.00876 -0.00001 0.00000 -0.00053 -0.00053 -0.00929 D3 -3.12474 0.00000 0.00000 0.00055 0.00055 -3.12419 D4 0.00887 0.00000 0.00000 0.00051 0.00051 0.00938 D5 0.00528 0.00001 0.00000 0.00035 0.00035 0.00563 D6 2.68740 -0.00001 0.00000 -0.00009 -0.00009 2.68731 D7 -1.94961 0.00001 0.00000 0.00040 0.00040 -1.94921 D8 -3.12620 0.00001 0.00000 0.00041 0.00041 -3.12579 D9 -0.44408 -0.00001 0.00000 -0.00003 -0.00003 -0.44411 D10 1.20210 0.00001 0.00000 0.00046 0.00046 1.20256 D11 -2.68701 -0.00001 0.00000 -0.00053 -0.00053 -2.68754 D12 -0.00556 0.00000 0.00000 -0.00029 -0.00029 -0.00585 D13 1.94931 0.00001 0.00000 -0.00026 -0.00026 1.94905 D14 0.44450 -0.00001 0.00000 -0.00058 -0.00058 0.44391 D15 3.12594 0.00000 0.00000 -0.00034 -0.00034 3.12560 D16 -1.20237 0.00000 0.00000 -0.00031 -0.00031 -1.20268 D17 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D18 -2.64831 0.00000 0.00000 0.00015 0.00015 -2.64817 D19 1.86281 0.00000 0.00000 0.00021 0.00021 1.86302 D20 2.64822 0.00000 0.00000 0.00017 0.00017 2.64839 D21 -0.00027 0.00000 0.00000 0.00035 0.00035 0.00009 D22 -1.77233 0.00001 0.00000 0.00042 0.00042 -1.77192 D23 -1.86246 -0.00001 0.00000 0.00015 0.00015 -1.86231 D24 1.77224 -0.00001 0.00000 0.00033 0.00033 1.77257 D25 0.00018 0.00000 0.00000 0.00040 0.00040 0.00057 D26 1.18003 0.00001 0.00000 -0.00015 -0.00015 1.17988 D27 -3.05372 0.00000 0.00000 -0.00047 -0.00047 -3.05419 D28 -0.94301 -0.00001 0.00000 -0.00045 -0.00045 -0.94347 D29 -0.92773 0.00001 0.00000 -0.00005 -0.00005 -0.92778 D30 1.12171 0.00000 0.00000 -0.00037 -0.00037 1.12133 D31 -3.05077 0.00000 0.00000 -0.00035 -0.00035 -3.05113 D32 3.12697 0.00002 0.00000 -0.00013 -0.00013 3.12684 D33 -1.10678 0.00001 0.00000 -0.00045 -0.00045 -1.10723 D34 1.00393 0.00000 0.00000 -0.00043 -0.00043 1.00350 D35 -1.17995 -0.00003 0.00000 -0.00089 -0.00089 -1.18084 D36 3.05365 -0.00001 0.00000 -0.00035 -0.00035 3.05330 D37 0.94291 -0.00001 0.00000 -0.00039 -0.00039 0.94252 D38 -3.12705 -0.00002 0.00000 -0.00082 -0.00082 -3.12787 D39 1.10655 0.00000 0.00000 -0.00029 -0.00029 1.10626 D40 -1.00419 -0.00001 0.00000 -0.00032 -0.00032 -1.00452 D41 0.92734 -0.00001 0.00000 -0.00041 -0.00041 0.92693 D42 -1.12224 0.00002 0.00000 0.00012 0.00012 -1.12212 D43 3.05020 0.00001 0.00000 0.00009 0.00009 3.05029 D44 -2.98210 0.00001 0.00000 0.00015 0.00015 -2.98196 D45 -0.96591 0.00001 0.00000 0.00017 0.00017 -0.96574 D46 1.19404 0.00001 0.00000 0.00017 0.00017 1.19421 D47 -1.21159 -0.00001 0.00000 -0.00006 -0.00006 -1.21166 D48 0.80460 -0.00001 0.00000 -0.00004 -0.00004 0.80456 D49 2.96455 0.00000 0.00000 -0.00004 -0.00004 2.96451 D50 1.54436 0.00001 0.00000 0.00005 0.00005 1.54441 D51 -2.72263 0.00000 0.00000 0.00007 0.00007 -2.72256 D52 -0.56268 0.00001 0.00000 0.00007 0.00007 -0.56261 D53 1.82204 0.00001 0.00000 0.00016 0.00016 1.82220 D54 -1.14992 0.00001 0.00000 0.00015 0.00015 -1.14977 D55 0.01847 0.00000 0.00000 -0.00009 -0.00009 0.01837 D56 -2.95349 -0.00001 0.00000 -0.00010 -0.00010 -2.95360 D57 -2.72321 -0.00001 0.00000 -0.00010 -0.00010 -2.72331 D58 0.58802 -0.00002 0.00000 -0.00012 -0.00012 0.58790 D59 -1.19462 -0.00001 0.00000 -0.00011 -0.00011 -1.19473 D60 2.98142 -0.00001 0.00000 -0.00001 -0.00001 2.98141 D61 0.96524 0.00000 0.00000 -0.00004 -0.00004 0.96520 D62 -2.96504 0.00000 0.00000 -0.00001 -0.00001 -2.96504 D63 1.21100 0.00001 0.00000 0.00009 0.00009 1.21109 D64 -0.80518 0.00001 0.00000 0.00007 0.00007 -0.80511 D65 0.56188 0.00000 0.00000 0.00009 0.00009 0.56197 D66 -1.54527 0.00000 0.00000 0.00019 0.00019 -1.54508 D67 2.72173 0.00000 0.00000 0.00016 0.00016 2.72190 D68 1.14996 -0.00001 0.00000 -0.00010 -0.00010 1.14986 D69 -1.82189 -0.00002 0.00000 -0.00030 -0.00030 -1.82218 D70 2.95338 0.00001 0.00000 0.00022 0.00022 2.95360 D71 -0.01847 0.00001 0.00000 0.00002 0.00002 -0.01845 D72 -0.58773 0.00001 0.00000 -0.00009 -0.00009 -0.58781 D73 2.72361 0.00001 0.00000 -0.00028 -0.00028 2.72333 D74 0.00048 0.00000 0.00000 -0.00005 -0.00005 0.00043 D75 2.09155 0.00000 0.00000 -0.00005 -0.00005 2.09150 D76 -2.16078 0.00000 0.00000 0.00002 0.00002 -2.16077 D77 -2.09049 0.00000 0.00000 -0.00010 -0.00010 -2.09058 D78 0.00058 0.00000 0.00000 -0.00010 -0.00010 0.00048 D79 2.03143 0.00000 0.00000 -0.00003 -0.00003 2.03140 D80 2.16178 0.00000 0.00000 -0.00008 -0.00008 2.16170 D81 -2.03034 0.00000 0.00000 -0.00008 -0.00008 -2.03042 D82 0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00050 D83 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D84 2.97255 0.00000 0.00000 0.00030 0.00030 2.97285 D85 -2.97270 0.00000 0.00000 0.00012 0.00012 -2.97258 D86 -0.00013 0.00000 0.00000 0.00030 0.00030 0.00017 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.221084D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,3) 1.409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2206 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4084 -DE/DX = 0.0 ! ! R9 R(6,10) 2.1624 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(8,12) 2.1625 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(10,14) 1.4906 -DE/DX = 0.0 ! ! R14 R(10,20) 1.3929 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.1024 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4906 -DE/DX = 0.0 ! ! R17 R(12,22) 1.393 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,17) 1.523 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1224 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3973 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9639 -DE/DX = 0.0 ! ! A2 A(1,2,5) 116.2189 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0146 -DE/DX = 0.0 ! ! A4 A(5,2,8) 134.7643 -DE/DX = 0.0 ! ! A5 A(1,3,4) 116.2177 -DE/DX = 0.0 ! ! A6 A(1,3,6) 109.0193 -DE/DX = 0.0 ! ! A7 A(4,3,6) 134.7608 -DE/DX = 0.0 ! ! A8 A(3,6,7) 120.5131 -DE/DX = 0.0 ! ! A9 A(3,6,8) 106.995 -DE/DX = 0.0 ! ! A10 A(3,6,10) 100.0219 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1422 -DE/DX = 0.0 ! ! A12 A(7,6,10) 88.6314 -DE/DX = 0.0 ! ! A13 A(8,6,10) 107.5781 -DE/DX = 0.0 ! ! A14 A(2,8,6) 107.0046 -DE/DX = 0.0 ! ! A15 A(2,8,9) 120.4923 -DE/DX = 0.0 ! ! A16 A(2,8,12) 100.019 -DE/DX = 0.0 ! ! A17 A(6,8,9) 126.169 -DE/DX = 0.0 ! ! A18 A(6,8,12) 107.577 -DE/DX = 0.0 ! ! A19 A(9,8,12) 88.6034 -DE/DX = 0.0 ! ! A20 A(6,10,11) 98.0367 -DE/DX = 0.0 ! ! A21 A(6,10,14) 94.8547 -DE/DX = 0.0 ! ! A22 A(6,10,20) 96.7447 -DE/DX = 0.0 ! ! A23 A(11,10,14) 116.2687 -DE/DX = 0.0 ! ! A24 A(11,10,20) 119.9626 -DE/DX = 0.0 ! ! A25 A(14,10,20) 119.916 -DE/DX = 0.0 ! ! A26 A(8,12,13) 98.0349 -DE/DX = 0.0 ! ! A27 A(8,12,17) 94.8451 -DE/DX = 0.0 ! ! A28 A(8,12,22) 96.7377 -DE/DX = 0.0 ! ! A29 A(13,12,17) 116.2792 -DE/DX = 0.0 ! ! A30 A(13,12,22) 119.9544 -DE/DX = 0.0 ! ! A31 A(17,12,22) 119.921 -DE/DX = 0.0 ! ! A32 A(10,14,15) 107.4526 -DE/DX = 0.0 ! ! A33 A(10,14,16) 110.0859 -DE/DX = 0.0 ! ! A34 A(10,14,17) 113.5589 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.4389 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.0801 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.9439 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5582 -DE/DX = 0.0 ! ! A39 A(12,17,18) 107.4552 -DE/DX = 0.0 ! ! A40 A(12,17,19) 110.0875 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.0842 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.9391 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.4361 -DE/DX = 0.0 ! ! A44 A(10,20,21) 120.7343 -DE/DX = 0.0 ! ! A45 A(10,20,22) 118.2158 -DE/DX = 0.0 ! ! A46 A(21,20,22) 120.3256 -DE/DX = 0.0 ! ! A47 A(12,22,20) 118.22 -DE/DX = 0.0 ! ! A48 A(12,22,23) 120.7323 -DE/DX = 0.0 ! ! A49 A(20,22,23) 120.3225 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.0394 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.502 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.0345 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) 0.5081 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.3024 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 153.9767 -DE/DX = 0.0 ! ! D7 D(1,2,8,12) -111.7041 -DE/DX = 0.0 ! ! D8 D(5,2,8,6) -179.1182 -DE/DX = 0.0 ! ! D9 D(5,2,8,9) -25.4439 -DE/DX = 0.0 ! ! D10 D(5,2,8,12) 68.8753 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -153.9544 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -0.3188 -DE/DX = 0.0 ! ! D13 D(1,3,6,10) 111.6871 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 25.4677 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 179.1033 -DE/DX = 0.0 ! ! D16 D(4,3,6,10) -68.8909 -DE/DX = 0.0 ! ! D17 D(3,6,8,2) 0.0097 -DE/DX = 0.0 ! ! D18 D(3,6,8,9) -151.7372 -DE/DX = 0.0 ! ! D19 D(3,6,8,12) 106.7309 -DE/DX = 0.0 ! ! D20 D(7,6,8,2) 151.7317 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0153 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -101.5471 -DE/DX = 0.0 ! ! D23 D(10,6,8,2) -106.7111 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) 101.5419 -DE/DX = 0.0 ! ! D25 D(10,6,8,12) 0.0101 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 67.6106 -DE/DX = 0.0 ! ! D27 D(3,6,10,14) -174.9653 -DE/DX = 0.0 ! ! D28 D(3,6,10,20) -54.0308 -DE/DX = 0.0 ! ! D29 D(7,6,10,11) -53.155 -DE/DX = 0.0 ! ! D30 D(7,6,10,14) 64.2691 -DE/DX = 0.0 ! ! D31 D(7,6,10,20) -174.7964 -DE/DX = 0.0 ! ! D32 D(8,6,10,11) 179.1623 -DE/DX = 0.0 ! ! D33 D(8,6,10,14) -63.4136 -DE/DX = 0.0 ! ! D34 D(8,6,10,20) 57.5209 -DE/DX = 0.0 ! ! D35 D(2,8,12,13) -67.6061 -DE/DX = 0.0 ! ! D36 D(2,8,12,17) 174.9614 -DE/DX = 0.0 ! ! D37 D(2,8,12,22) 54.0248 -DE/DX = 0.0 ! ! D38 D(6,8,12,13) -179.1668 -DE/DX = 0.0 ! ! D39 D(6,8,12,17) 63.4007 -DE/DX = 0.0 ! ! D40 D(6,8,12,22) -57.5359 -DE/DX = 0.0 ! ! D41 D(9,8,12,13) 53.1328 -DE/DX = 0.0 ! ! D42 D(9,8,12,17) -64.2997 -DE/DX = 0.0 ! ! D43 D(9,8,12,22) 174.7637 -DE/DX = 0.0 ! ! D44 D(6,10,14,15) -170.862 -DE/DX = 0.0 ! ! D45 D(6,10,14,16) -55.3423 -DE/DX = 0.0 ! ! D46 D(6,10,14,17) 68.4137 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) -69.4193 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) 46.1005 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) 169.8565 -DE/DX = 0.0 ! ! D50 D(20,10,14,15) 88.485 -DE/DX = 0.0 ! ! D51 D(20,10,14,16) -155.9952 -DE/DX = 0.0 ! ! D52 D(20,10,14,17) -32.2392 -DE/DX = 0.0 ! ! D53 D(6,10,20,21) 104.395 -DE/DX = 0.0 ! ! D54 D(6,10,20,22) -65.8858 -DE/DX = 0.0 ! ! D55 D(11,10,20,21) 1.0581 -DE/DX = 0.0 ! ! D56 D(11,10,20,22) -169.2227 -DE/DX = 0.0 ! ! D57 D(14,10,20,21) -156.0283 -DE/DX = 0.0 ! ! D58 D(14,10,20,22) 33.691 -DE/DX = 0.0 ! ! D59 D(8,12,17,14) -68.4465 -DE/DX = 0.0 ! ! D60 D(8,12,17,18) 170.8228 -DE/DX = 0.0 ! ! D61 D(8,12,17,19) 55.304 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -169.8842 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) 69.3851 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) -46.1337 -DE/DX = 0.0 ! ! D65 D(22,12,17,14) 32.1934 -DE/DX = 0.0 ! ! D66 D(22,12,17,18) -88.5374 -DE/DX = 0.0 ! ! D67 D(22,12,17,19) 155.9439 -DE/DX = 0.0 ! ! D68 D(8,12,22,20) 65.8879 -DE/DX = 0.0 ! ! D69 D(8,12,22,23) -104.3863 -DE/DX = 0.0 ! ! D70 D(13,12,22,20) 169.2163 -DE/DX = 0.0 ! ! D71 D(13,12,22,23) -1.058 -DE/DX = 0.0 ! ! D72 D(17,12,22,20) -33.6744 -DE/DX = 0.0 ! ! D73 D(17,12,22,23) 156.0514 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) 0.0275 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) 119.8368 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) -123.8038 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -119.7761 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 0.0332 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 116.3926 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 123.8608 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -116.3299 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) 0.0295 -DE/DX = 0.0 ! ! D83 D(10,20,22,12) -0.0011 -DE/DX = 0.0 ! ! D84 D(10,20,22,23) 170.3144 -DE/DX = 0.0 ! ! D85 D(21,20,22,12) -170.3231 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.085499 0.027464 0.317556 2 6 0 1.426067 -1.118774 -0.168694 3 6 0 1.390667 1.160102 -0.150968 4 8 0 1.849111 2.244843 0.169891 5 8 0 1.917981 -2.193630 0.135429 6 6 0 0.226323 0.712933 -0.964723 7 1 0 -0.185067 1.357335 -1.745761 8 6 0 0.248328 -0.695259 -0.975767 9 1 0 -0.142987 -1.340293 -1.766548 10 6 0 -1.394606 1.330637 0.326426 11 1 0 -1.258884 2.420660 0.233448 12 6 0 -1.352476 -1.383458 0.304902 13 1 0 -1.182815 -2.467105 0.194830 14 6 0 -2.464745 0.724860 -0.515963 15 1 0 -3.454369 1.074214 -0.107624 16 1 0 -2.397754 1.117354 -1.565389 17 6 0 -2.440893 -0.797888 -0.528337 18 1 0 -3.419192 -1.184726 -0.126562 19 1 0 -2.361366 -1.170896 -1.583984 20 6 0 -0.953425 0.669733 1.470465 21 1 0 -0.483712 1.226281 2.295701 22 6 0 -0.931732 -0.727320 1.459370 23 1 0 -0.444641 -1.281997 2.275745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408953 0.000000 3 C 1.408962 2.279219 0.000000 4 O 2.234827 3.406982 1.220567 0.000000 5 O 2.234836 1.220568 3.406993 4.439142 0.000000 6 C 2.360221 2.329850 1.489247 2.503505 3.538383 7 H 3.343846 3.348733 2.250601 2.931770 4.535531 8 C 2.360129 1.489229 2.329720 3.538254 2.503520 9 H 3.343710 2.250365 3.348757 4.535577 2.931431 10 C 3.716109 3.768415 2.831030 3.373718 4.840472 11 H 4.113315 4.460748 2.959207 3.113613 5.603013 12 C 3.716253 2.831017 3.768601 4.840760 3.373573 13 H 4.113369 2.959123 4.460831 5.603182 3.113399 14 C 4.678230 4.319491 3.897033 4.624943 5.305675 15 H 5.653901 5.350849 4.845992 5.438225 6.292856 16 H 4.983262 4.644635 4.044076 4.724224 5.699208 17 C 4.678137 3.896882 4.319373 5.305645 4.624766 18 H 5.654049 4.845891 5.351033 6.293238 5.438009 19 H 4.982623 4.043565 4.643796 5.698375 4.723895 20 C 3.313120 3.398173 2.892106 3.467949 4.269209 21 H 3.457032 3.901254 3.082834 3.316414 4.704328 22 C 3.313174 2.891893 3.398395 4.269613 3.467528 23 H 3.456993 3.082446 3.901428 4.704734 3.315722 6 7 8 9 10 6 C 0.000000 7 H 1.092939 0.000000 8 C 1.408408 2.234696 0.000000 9 H 2.234962 2.698037 1.092946 0.000000 10 C 2.162413 2.399511 2.915337 3.616760 0.000000 11 H 2.560817 2.490183 3.666448 4.403406 1.102369 12 C 2.915375 3.616629 2.162477 2.399090 2.714507 13 H 3.666452 4.403150 2.560841 2.489568 3.805918 14 C 2.728255 2.666338 3.096599 3.349534 1.490565 15 H 3.796398 3.667695 4.194601 4.421213 2.120561 16 H 2.722156 2.232959 3.261130 3.341327 2.151920 17 C 3.096297 3.349008 2.728120 2.666035 2.521102 18 H 4.194449 4.420796 3.796239 3.667052 3.260551 19 H 3.260128 3.339821 2.721519 2.232315 3.292713 20 C 2.706254 3.377466 3.048190 3.895544 1.392932 21 H 3.376098 4.054599 3.864027 4.817184 2.172248 22 C 3.048220 3.895659 2.706190 3.377040 2.394368 23 H 3.864010 4.817257 3.375915 4.053952 3.395310 11 12 13 14 15 11 H 0.000000 12 C 3.805940 0.000000 13 H 4.888509 1.102357 0.000000 14 C 2.211664 2.521104 3.512436 0.000000 15 H 2.597961 3.260105 4.218101 1.126119 0.000000 16 H 2.496286 3.293122 4.174062 1.122424 1.800937 17 C 3.512338 1.490580 2.211790 1.522985 2.170000 18 H 4.218453 2.120606 2.597917 2.170050 2.259293 19 H 4.173464 2.151960 2.496662 2.178359 2.900830 20 C 2.165471 2.394446 3.394055 2.496602 2.984743 21 H 2.506057 3.395404 4.306217 3.475826 3.824121 22 C 3.394067 1.392960 2.165399 2.891521 3.473427 23 H 4.306233 2.172252 2.505910 3.987722 4.504513 16 17 18 19 20 16 H 0.000000 17 C 2.178415 0.000000 18 H 2.900540 1.126115 0.000000 19 H 2.288615 1.122431 1.800907 0.000000 20 C 3.391586 2.891657 3.474121 3.834041 0.000000 21 H 4.310851 3.987857 4.505259 4.931937 1.100632 22 C 3.834215 2.496702 2.985273 3.391551 1.397265 23 H 4.932124 3.475954 3.824721 4.310880 2.171770 21 22 23 21 H 0.000000 22 C 2.171803 0.000000 23 H 2.508662 1.100633 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 -2.155106 0.000052 0.218209 2 6 0 -1.466953 1.139625 -0.243278 3 6 0 -1.467078 -1.139594 -0.243308 4 8 0 -1.949522 -2.219525 0.057995 5 8 0 -1.949204 2.219617 0.058117 6 6 0 -0.277350 -0.704303 -1.026202 7 1 0 0.142144 -1.348936 -1.802726 8 6 0 -0.277401 0.704104 -1.026277 9 1 0 0.142112 1.349101 -1.802498 10 6 0 1.303364 -1.357235 0.297072 11 1 0 1.153073 -2.444253 0.192096 12 6 0 1.303554 1.357272 0.296696 13 1 0 1.153212 2.444256 0.191558 14 6 0 2.402035 -0.761668 -0.515337 15 1 0 3.376383 -1.129575 -0.087043 16 1 0 2.353464 -1.144885 -1.569197 17 6 0 2.401932 0.761317 -0.515850 18 1 0 3.376451 1.129717 -0.088382 19 1 0 2.352766 1.143730 -1.569982 20 6 0 0.845892 -0.698466 1.435932 21 1 0 0.348573 -1.254037 2.245503 22 6 0 0.845983 0.698799 1.435722 23 1 0 0.348613 1.254625 2.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578779 0.8580885 0.6509294 ********************************************************************** 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 -- -1.55278 -1.45887 -1.44115 -1.36647 -1.22988 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54055 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.265256 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206815 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.826722 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826718 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083446 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083446 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900615 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900611 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.909905 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150388 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150392 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847294 Mulliken charges: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.206815 7 H 0.173278 8 C -0.206922 9 H 0.173282 10 C -0.083446 11 H 0.138723 12 C -0.083446 13 H 0.138730 14 C -0.140020 15 H 0.099385 16 H 0.090105 17 C -0.140008 18 H 0.099389 19 H 0.090095 20 C -0.150388 21 H 0.152709 22 C -0.150392 23 H 0.152706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.033537 8 C -0.033641 10 C 0.055277 12 C 0.055283 14 C 0.049470 17 C 0.049475 20 C 0.002321 22 C 0.002313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8564 Y= 0.0000 Z= -1.9285 Tot= 6.1657 N-N= 4.686231518488D+02 E-N=-8.394493866661D+02 KE=-4.711715433868D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RAM1|ZDO|C10H10O3|AWP13|01-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Endo_TS_Prod uctSP_Attempt2||0,1|O,2.0854989414,0.0274640088,0.3175556983|C,1.42606 72003,-1.1187739078,-0.1686935939|C,1.3906674281,1.1601017,-0.15096785 91|O,1.8491111418,2.2448430486,0.1698912074|O,1.9179813686,-2.19363045 55,0.1354285283|C,0.2263227462,0.712933185,-0.9647228161|H,-0.18506747 09,1.3573350482,-1.7457608644|C,0.2483282237,-0.6952591226,-0.97576726 97|H,-0.1429872298,-1.3402934233,-1.7665480144|C,-1.3946055432,1.33063 66547,0.3264256131|H,-1.2588838776,2.4206601746,0.2334479628|C,-1.3524 763481,-1.3834577764,0.3049021327|H,-1.1828145386,-2.4671046289,0.1948 304068|C,-2.4647451653,0.7248596127,-0.5159628032|H,-3.4543691455,1.07 421393,-0.1076240029|H,-2.3977537954,1.1173539303,-1.5653889642|C,-2.4 408927529,-0.7978883208,-0.5283366392|H,-3.4191918323,-1.1847258144,-0 .1265620646|H,-2.3613661863,-1.1708963678,-1.583984029|C,-0.9534248859 ,0.6697326746,1.4704647381|H,-0.4837121781,1.2262813349,2.2957009079|C ,-0.9317319927,-0.7273201057,1.4593696317|H,-0.4446413074,-1.281997179 1,2.2757448436||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMSD= 6.955e-009|RMSF=2.774e-005|Dipole=-2.2856096,-0.0293027,-0.8121429|PG= C01 [X(C10H10O3)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:57:35 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\Endo\Endo_TS_ProductSP_Attempt2.chk" -------------------------- Endo_TS_ProductSP_Attempt2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.0854989414,0.0274640088,0.3175556983 C,0,1.4260672003,-1.1187739078,-0.1686935939 C,0,1.3906674281,1.1601017,-0.1509678591 O,0,1.8491111418,2.2448430486,0.1698912074 O,0,1.9179813686,-2.1936304555,0.1354285283 C,0,0.2263227462,0.712933185,-0.9647228161 H,0,-0.1850674709,1.3573350482,-1.7457608644 C,0,0.2483282237,-0.6952591226,-0.9757672697 H,0,-0.1429872298,-1.3402934233,-1.7665480144 C,0,-1.3946055432,1.3306366547,0.3264256131 H,0,-1.2588838776,2.4206601746,0.2334479628 C,0,-1.3524763481,-1.3834577764,0.3049021327 H,0,-1.1828145386,-2.4671046289,0.1948304068 C,0,-2.4647451653,0.7248596127,-0.5159628032 H,0,-3.4543691455,1.07421393,-0.1076240029 H,0,-2.3977537954,1.1173539303,-1.5653889642 C,0,-2.4408927529,-0.7978883208,-0.5283366392 H,0,-3.4191918323,-1.1847258144,-0.1265620646 H,0,-2.3613661863,-1.1708963678,-1.583984029 C,0,-0.9534248859,0.6697326746,1.4704647381 H,0,-0.4837121781,1.2262813349,2.2957009079 C,0,-0.9317319927,-0.7273201057,1.4593696317 H,0,-0.4446413074,-1.2819971791,2.2757448436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.2206 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4084 calculate D2E/DX2 analytically ! ! R9 R(6,10) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(8,12) 2.1625 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.4906 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4906 calculate D2E/DX2 analytically ! ! R17 R(12,22) 1.393 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.523 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3973 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9639 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 116.2189 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 109.0146 calculate D2E/DX2 analytically ! ! A4 A(5,2,8) 134.7643 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 116.2177 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 109.0193 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 134.7608 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 120.5131 calculate D2E/DX2 analytically ! ! A9 A(3,6,8) 106.995 calculate D2E/DX2 analytically ! ! A10 A(3,6,10) 100.0219 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 126.1422 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 88.6314 calculate D2E/DX2 analytically ! ! A13 A(8,6,10) 107.5781 calculate D2E/DX2 analytically ! ! A14 A(2,8,6) 107.0046 calculate D2E/DX2 analytically ! ! A15 A(2,8,9) 120.4923 calculate D2E/DX2 analytically ! ! A16 A(2,8,12) 100.019 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 126.169 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 107.577 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 88.6034 calculate D2E/DX2 analytically ! ! A20 A(6,10,11) 98.0367 calculate D2E/DX2 analytically ! ! A21 A(6,10,14) 94.8547 calculate D2E/DX2 analytically ! ! A22 A(6,10,20) 96.7447 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 116.2687 calculate D2E/DX2 analytically ! ! A24 A(11,10,20) 119.9626 calculate D2E/DX2 analytically ! ! A25 A(14,10,20) 119.916 calculate D2E/DX2 analytically ! ! A26 A(8,12,13) 98.0349 calculate D2E/DX2 analytically ! ! A27 A(8,12,17) 94.8451 calculate D2E/DX2 analytically ! ! A28 A(8,12,22) 96.7377 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 116.2792 calculate D2E/DX2 analytically ! ! A30 A(13,12,22) 119.9544 calculate D2E/DX2 analytically ! ! A31 A(17,12,22) 119.921 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 107.4526 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 110.0859 calculate D2E/DX2 analytically ! ! A34 A(10,14,17) 113.5589 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 106.4389 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 109.0801 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.9439 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 113.5582 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 107.4552 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 110.0875 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 109.0842 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 109.9391 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 106.4361 calculate D2E/DX2 analytically ! ! A44 A(10,20,21) 120.7343 calculate D2E/DX2 analytically ! ! A45 A(10,20,22) 118.2158 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 120.3256 calculate D2E/DX2 analytically ! ! A47 A(12,22,20) 118.22 calculate D2E/DX2 analytically ! ! A48 A(12,22,23) 120.7323 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 120.3225 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.0394 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -0.502 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -179.0345 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,6) 0.5081 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) 0.3024 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 153.9767 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,12) -111.7041 calculate D2E/DX2 analytically ! ! D8 D(5,2,8,6) -179.1182 calculate D2E/DX2 analytically ! ! D9 D(5,2,8,9) -25.4439 calculate D2E/DX2 analytically ! ! D10 D(5,2,8,12) 68.8753 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -153.9544 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) -0.3188 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,10) 111.6871 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) 25.4677 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) 179.1033 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,10) -68.8909 calculate D2E/DX2 analytically ! ! D17 D(3,6,8,2) 0.0097 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,9) -151.7372 calculate D2E/DX2 analytically ! ! D19 D(3,6,8,12) 106.7309 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,2) 151.7317 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -0.0153 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,12) -101.5471 calculate D2E/DX2 analytically ! ! D23 D(10,6,8,2) -106.7111 calculate D2E/DX2 analytically ! ! D24 D(10,6,8,9) 101.5419 calculate D2E/DX2 analytically ! ! D25 D(10,6,8,12) 0.0101 calculate D2E/DX2 analytically ! ! D26 D(3,6,10,11) 67.6106 calculate D2E/DX2 analytically ! ! D27 D(3,6,10,14) -174.9653 calculate D2E/DX2 analytically ! ! D28 D(3,6,10,20) -54.0308 calculate D2E/DX2 analytically ! ! D29 D(7,6,10,11) -53.155 calculate D2E/DX2 analytically ! ! D30 D(7,6,10,14) 64.2691 calculate D2E/DX2 analytically ! ! D31 D(7,6,10,20) -174.7964 calculate D2E/DX2 analytically ! ! D32 D(8,6,10,11) 179.1623 calculate D2E/DX2 analytically ! ! D33 D(8,6,10,14) -63.4136 calculate D2E/DX2 analytically ! ! D34 D(8,6,10,20) 57.5209 calculate D2E/DX2 analytically ! ! D35 D(2,8,12,13) -67.6061 calculate D2E/DX2 analytically ! ! D36 D(2,8,12,17) 174.9614 calculate D2E/DX2 analytically ! ! D37 D(2,8,12,22) 54.0248 calculate D2E/DX2 analytically ! ! D38 D(6,8,12,13) -179.1668 calculate D2E/DX2 analytically ! ! D39 D(6,8,12,17) 63.4007 calculate D2E/DX2 analytically ! ! D40 D(6,8,12,22) -57.5359 calculate D2E/DX2 analytically ! ! D41 D(9,8,12,13) 53.1328 calculate D2E/DX2 analytically ! ! D42 D(9,8,12,17) -64.2997 calculate D2E/DX2 analytically ! ! D43 D(9,8,12,22) 174.7637 calculate D2E/DX2 analytically ! ! D44 D(6,10,14,15) -170.862 calculate D2E/DX2 analytically ! ! D45 D(6,10,14,16) -55.3423 calculate D2E/DX2 analytically ! ! D46 D(6,10,14,17) 68.4137 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,15) -69.4193 calculate D2E/DX2 analytically ! ! D48 D(11,10,14,16) 46.1005 calculate D2E/DX2 analytically ! ! D49 D(11,10,14,17) 169.8565 calculate D2E/DX2 analytically ! ! D50 D(20,10,14,15) 88.485 calculate D2E/DX2 analytically ! ! D51 D(20,10,14,16) -155.9952 calculate D2E/DX2 analytically ! ! D52 D(20,10,14,17) -32.2392 calculate D2E/DX2 analytically ! ! D53 D(6,10,20,21) 104.395 calculate D2E/DX2 analytically ! ! D54 D(6,10,20,22) -65.8858 calculate D2E/DX2 analytically ! ! D55 D(11,10,20,21) 1.0581 calculate D2E/DX2 analytically ! ! D56 D(11,10,20,22) -169.2227 calculate D2E/DX2 analytically ! ! D57 D(14,10,20,21) -156.0283 calculate D2E/DX2 analytically ! ! D58 D(14,10,20,22) 33.691 calculate D2E/DX2 analytically ! ! D59 D(8,12,17,14) -68.4465 calculate D2E/DX2 analytically ! ! D60 D(8,12,17,18) 170.8228 calculate D2E/DX2 analytically ! ! D61 D(8,12,17,19) 55.304 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) -169.8842 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) 69.3851 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) -46.1337 calculate D2E/DX2 analytically ! ! D65 D(22,12,17,14) 32.1934 calculate D2E/DX2 analytically ! ! D66 D(22,12,17,18) -88.5374 calculate D2E/DX2 analytically ! ! D67 D(22,12,17,19) 155.9439 calculate D2E/DX2 analytically ! ! D68 D(8,12,22,20) 65.8879 calculate D2E/DX2 analytically ! ! D69 D(8,12,22,23) -104.3863 calculate D2E/DX2 analytically ! ! D70 D(13,12,22,20) 169.2163 calculate D2E/DX2 analytically ! ! D71 D(13,12,22,23) -1.058 calculate D2E/DX2 analytically ! ! D72 D(17,12,22,20) -33.6744 calculate D2E/DX2 analytically ! ! D73 D(17,12,22,23) 156.0514 calculate D2E/DX2 analytically ! ! D74 D(10,14,17,12) 0.0275 calculate D2E/DX2 analytically ! ! D75 D(10,14,17,18) 119.8368 calculate D2E/DX2 analytically ! ! D76 D(10,14,17,19) -123.8038 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -119.7761 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) 0.0332 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) 116.3926 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 123.8608 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -116.3299 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) 0.0295 calculate D2E/DX2 analytically ! ! D83 D(10,20,22,12) -0.0011 calculate D2E/DX2 analytically ! ! D84 D(10,20,22,23) 170.3144 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,12) -170.3231 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -0.0075 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 2.085499 0.027464 0.317556 2 6 0 1.426067 -1.118774 -0.168694 3 6 0 1.390667 1.160102 -0.150968 4 8 0 1.849111 2.244843 0.169891 5 8 0 1.917981 -2.193630 0.135429 6 6 0 0.226323 0.712933 -0.964723 7 1 0 -0.185067 1.357335 -1.745761 8 6 0 0.248328 -0.695259 -0.975767 9 1 0 -0.142987 -1.340293 -1.766548 10 6 0 -1.394606 1.330637 0.326426 11 1 0 -1.258884 2.420660 0.233448 12 6 0 -1.352476 -1.383458 0.304902 13 1 0 -1.182815 -2.467105 0.194830 14 6 0 -2.464745 0.724860 -0.515963 15 1 0 -3.454369 1.074214 -0.107624 16 1 0 -2.397754 1.117354 -1.565389 17 6 0 -2.440893 -0.797888 -0.528337 18 1 0 -3.419192 -1.184726 -0.126562 19 1 0 -2.361366 -1.170896 -1.583984 20 6 0 -0.953425 0.669733 1.470465 21 1 0 -0.483712 1.226281 2.295701 22 6 0 -0.931732 -0.727320 1.459370 23 1 0 -0.444641 -1.281997 2.275745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408953 0.000000 3 C 1.408962 2.279219 0.000000 4 O 2.234827 3.406982 1.220567 0.000000 5 O 2.234836 1.220568 3.406993 4.439142 0.000000 6 C 2.360221 2.329850 1.489247 2.503505 3.538383 7 H 3.343846 3.348733 2.250601 2.931770 4.535531 8 C 2.360129 1.489229 2.329720 3.538254 2.503520 9 H 3.343710 2.250365 3.348757 4.535577 2.931431 10 C 3.716109 3.768415 2.831030 3.373718 4.840472 11 H 4.113315 4.460748 2.959207 3.113613 5.603013 12 C 3.716253 2.831017 3.768601 4.840760 3.373573 13 H 4.113369 2.959123 4.460831 5.603182 3.113399 14 C 4.678230 4.319491 3.897033 4.624943 5.305675 15 H 5.653901 5.350849 4.845992 5.438225 6.292856 16 H 4.983262 4.644635 4.044076 4.724224 5.699208 17 C 4.678137 3.896882 4.319373 5.305645 4.624766 18 H 5.654049 4.845891 5.351033 6.293238 5.438009 19 H 4.982623 4.043565 4.643796 5.698375 4.723895 20 C 3.313120 3.398173 2.892106 3.467949 4.269209 21 H 3.457032 3.901254 3.082834 3.316414 4.704328 22 C 3.313174 2.891893 3.398395 4.269613 3.467528 23 H 3.456993 3.082446 3.901428 4.704734 3.315722 6 7 8 9 10 6 C 0.000000 7 H 1.092939 0.000000 8 C 1.408408 2.234696 0.000000 9 H 2.234962 2.698037 1.092946 0.000000 10 C 2.162413 2.399511 2.915337 3.616760 0.000000 11 H 2.560817 2.490183 3.666448 4.403406 1.102369 12 C 2.915375 3.616629 2.162477 2.399090 2.714507 13 H 3.666452 4.403150 2.560841 2.489568 3.805918 14 C 2.728255 2.666338 3.096599 3.349534 1.490565 15 H 3.796398 3.667695 4.194601 4.421213 2.120561 16 H 2.722156 2.232959 3.261130 3.341327 2.151920 17 C 3.096297 3.349008 2.728120 2.666035 2.521102 18 H 4.194449 4.420796 3.796239 3.667052 3.260551 19 H 3.260128 3.339821 2.721519 2.232315 3.292713 20 C 2.706254 3.377466 3.048190 3.895544 1.392932 21 H 3.376098 4.054599 3.864027 4.817184 2.172248 22 C 3.048220 3.895659 2.706190 3.377040 2.394368 23 H 3.864010 4.817257 3.375915 4.053952 3.395310 11 12 13 14 15 11 H 0.000000 12 C 3.805940 0.000000 13 H 4.888509 1.102357 0.000000 14 C 2.211664 2.521104 3.512436 0.000000 15 H 2.597961 3.260105 4.218101 1.126119 0.000000 16 H 2.496286 3.293122 4.174062 1.122424 1.800937 17 C 3.512338 1.490580 2.211790 1.522985 2.170000 18 H 4.218453 2.120606 2.597917 2.170050 2.259293 19 H 4.173464 2.151960 2.496662 2.178359 2.900830 20 C 2.165471 2.394446 3.394055 2.496602 2.984743 21 H 2.506057 3.395404 4.306217 3.475826 3.824121 22 C 3.394067 1.392960 2.165399 2.891521 3.473427 23 H 4.306233 2.172252 2.505910 3.987722 4.504513 16 17 18 19 20 16 H 0.000000 17 C 2.178415 0.000000 18 H 2.900540 1.126115 0.000000 19 H 2.288615 1.122431 1.800907 0.000000 20 C 3.391586 2.891657 3.474121 3.834041 0.000000 21 H 4.310851 3.987857 4.505259 4.931937 1.100632 22 C 3.834215 2.496702 2.985273 3.391551 1.397265 23 H 4.932124 3.475954 3.824721 4.310880 2.171770 21 22 23 21 H 0.000000 22 C 2.171803 0.000000 23 H 2.508662 1.100633 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 -2.155106 0.000052 0.218209 2 6 0 -1.466953 1.139625 -0.243278 3 6 0 -1.467078 -1.139594 -0.243308 4 8 0 -1.949522 -2.219525 0.057995 5 8 0 -1.949204 2.219617 0.058117 6 6 0 -0.277350 -0.704303 -1.026202 7 1 0 0.142144 -1.348936 -1.802726 8 6 0 -0.277401 0.704104 -1.026277 9 1 0 0.142112 1.349101 -1.802498 10 6 0 1.303364 -1.357235 0.297072 11 1 0 1.153073 -2.444253 0.192096 12 6 0 1.303554 1.357272 0.296696 13 1 0 1.153212 2.444256 0.191558 14 6 0 2.402035 -0.761668 -0.515337 15 1 0 3.376383 -1.129575 -0.087043 16 1 0 2.353464 -1.144885 -1.569197 17 6 0 2.401932 0.761317 -0.515850 18 1 0 3.376451 1.129717 -0.088382 19 1 0 2.352766 1.143730 -1.569982 20 6 0 0.845892 -0.698466 1.435932 21 1 0 0.348573 -1.254037 2.245503 22 6 0 0.845983 0.698799 1.435722 23 1 0 0.348613 1.254625 2.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578779 0.8580885 0.6509294 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 468.6231518488 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\Endo\Endo_TS_ProductSP_Attempt2.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) = -0.515047000990E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.91D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.88D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.28D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55278 -1.45887 -1.44115 -1.36647 -1.22988 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54055 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.265256 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206815 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.826722 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826718 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083446 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083446 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900615 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900611 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 0.909905 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150388 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150392 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847294 Mulliken charges: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.206815 7 H 0.173278 8 C -0.206922 9 H 0.173282 10 C -0.083446 11 H 0.138723 12 C -0.083446 13 H 0.138730 14 C -0.140020 15 H 0.099385 16 H 0.090105 17 C -0.140008 18 H 0.099389 19 H 0.090095 20 C -0.150388 21 H 0.152709 22 C -0.150392 23 H 0.152706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.033537 8 C -0.033641 10 C 0.055277 12 C 0.055284 14 C 0.049470 17 C 0.049475 20 C 0.002321 22 C 0.002313 APT charges: 1 1 O -0.809728 2 C 1.114954 3 C 1.114917 4 O -0.710987 5 O -0.710984 6 C -0.150504 7 H 0.116815 8 C -0.150694 9 H 0.116829 10 C -0.066629 11 H 0.098190 12 C -0.066560 13 H 0.098187 14 C -0.041866 15 H 0.050499 16 H 0.036091 17 C -0.041876 18 H 0.050513 19 H 0.036075 20 C -0.189042 21 H 0.147443 22 C -0.189077 23 H 0.147429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809728 2 C 1.114954 3 C 1.114917 4 O -0.710987 5 O -0.710984 6 C -0.033689 8 C -0.033865 10 C 0.031561 12 C 0.031627 14 C 0.044724 17 C 0.044713 20 C -0.041598 22 C -0.041647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8564 Y= 0.0000 Z= -1.9285 Tot= 6.1657 N-N= 4.686231518488D+02 E-N=-8.394493866610D+02 KE=-4.711715433759D+01 Exact polarizability: 98.575 0.003 121.593 0.836 -0.001 82.621 Approx polarizability: 66.313 0.004 116.028 0.799 -0.001 72.217 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 --- -806.0612 -3.7482 -2.6530 -1.3370 -0.0104 0.3012 Low frequencies --- 0.4430 62.3902 111.7039 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5218690 23.5931828 8.9877058 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 -- -806.0612 62.3901 111.7039 Red. masses -- 6.7012 4.3350 6.7996 Frc consts -- 2.5653 0.0099 0.0500 IR Inten -- 71.6138 1.5342 3.4340 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.03 0.00 0.07 0.00 0.17 0.00 0.10 2 6 0.02 0.00 -0.01 0.02 0.02 -0.08 0.11 0.00 0.01 3 6 0.02 0.00 -0.01 -0.02 0.02 0.08 0.11 0.00 0.01 4 8 -0.01 0.00 0.00 -0.03 0.06 0.19 0.20 -0.01 0.15 5 8 -0.01 0.00 0.00 0.03 0.06 -0.19 0.21 0.01 0.15 6 6 0.23 -0.12 0.23 -0.02 -0.06 0.03 -0.01 0.00 -0.17 7 1 -0.28 0.12 -0.26 -0.09 -0.10 0.03 -0.04 -0.01 -0.17 8 6 0.23 0.12 0.23 0.02 -0.06 -0.03 -0.01 0.00 -0.17 9 1 -0.28 -0.12 -0.26 0.09 -0.10 -0.03 -0.04 0.01 -0.17 10 6 -0.24 0.07 -0.25 0.09 -0.03 -0.12 -0.13 0.00 -0.05 11 1 -0.06 0.02 -0.03 0.18 -0.04 -0.19 -0.12 0.00 -0.07 12 6 -0.24 -0.07 -0.25 -0.09 -0.03 0.12 -0.13 0.00 -0.05 13 1 -0.06 -0.02 -0.03 -0.18 -0.04 0.19 -0.12 0.00 -0.07 14 6 0.01 0.00 0.00 0.01 0.11 -0.11 -0.04 0.00 0.07 15 1 -0.05 -0.02 0.08 0.06 0.07 -0.25 -0.09 0.00 0.17 16 1 0.08 0.01 -0.01 -0.07 0.27 -0.17 0.07 0.00 0.06 17 6 0.01 0.00 0.00 -0.01 0.11 0.11 -0.04 0.00 0.07 18 1 -0.04 0.02 0.08 -0.06 0.07 0.25 -0.09 0.00 0.17 19 1 0.08 -0.01 -0.01 0.07 0.27 0.17 0.06 0.00 0.06 20 6 -0.02 0.09 0.06 0.06 -0.16 -0.06 -0.27 0.00 -0.11 21 1 0.22 -0.05 0.10 0.11 -0.27 -0.09 -0.38 0.00 -0.17 22 6 -0.02 -0.09 0.06 -0.06 -0.16 0.06 -0.27 0.00 -0.11 23 1 0.22 0.05 0.10 -0.11 -0.27 0.09 -0.38 0.00 -0.17 4 5 6 A A A Frequencies -- 113.5907 166.3646 187.9491 Red. masses -- 7.1827 15.5224 2.2227 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2328 0.9946 0.4169 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 2 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 3 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 4 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 5 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 6 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 7 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 8 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 9 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 10 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.02 11 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 12 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 13 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 14 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 15 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 16 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 17 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 18 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 19 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 20 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 21 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 23 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.6359 241.5003 340.2727 Red. masses -- 4.0733 3.2251 3.0418 Frc consts -- 0.1179 0.1108 0.2075 IR Inten -- 4.7005 0.6147 0.4224 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 2 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 3 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 4 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 5 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 6 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 7 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 8 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 9 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 10 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 11 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 12 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 13 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 14 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 15 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 16 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 17 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 18 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.34 19 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 20 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 21 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 22 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 23 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 10 11 12 A A A Frequencies -- 392.2771 447.5291 492.2771 Red. masses -- 10.8602 7.7054 2.1130 Frc consts -- 0.9846 0.9093 0.3017 IR Inten -- 18.5009 0.2218 0.3126 Atom AN X Y Z X Y Z X Y Z 1 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 3 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 4 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 5 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 6 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 7 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 8 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 9 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 10 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 11 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 12 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 13 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 14 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 16 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 17 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 18 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 19 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 20 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 21 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 22 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 23 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6293 583.1651 600.5745 Red. masses -- 6.4153 5.5382 5.4323 Frc consts -- 1.1418 1.1097 1.1544 IR Inten -- 11.8646 0.8243 0.8002 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 2 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 3 6 -0.23 0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 4 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 5 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 0.02 0.01 0.02 6 6 -0.19 -0.13 0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 7 1 -0.32 -0.33 0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 8 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 9 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 10 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 11 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 12 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 13 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 14 6 -0.06 0.09 0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 15 1 -0.08 0.10 0.12 -0.19 0.14 0.09 0.16 -0.13 -0.28 16 1 -0.05 0.05 0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 17 6 0.06 0.09 -0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 18 1 0.08 0.10 -0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 19 1 0.05 0.05 -0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 20 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 21 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 22 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 23 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 -0.15 0.19 0.00 16 17 18 A A A Frequencies -- 677.8465 698.3301 732.2901 Red. masses -- 7.2693 12.1328 5.8985 Frc consts -- 1.9679 3.4860 1.8636 IR Inten -- 6.6337 1.3886 5.9410 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 2 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 3 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 4 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 5 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 6 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 7 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 8 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 9 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 10 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 11 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 12 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 13 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 14 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 15 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 16 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 17 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 18 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 20 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 21 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 22 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 23 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 773.3598 800.3073 801.7638 Red. masses -- 6.3594 1.2579 1.1392 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2963 0.9524 62.5468 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.27 -0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 7 1 -0.19 -0.26 -0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 8 6 -0.01 -0.27 0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 9 1 0.19 -0.26 0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 10 6 -0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 11 1 0.13 -0.05 0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 12 6 0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 13 1 -0.13 -0.05 -0.12 0.06 0.05 0.03 0.39 0.08 0.27 14 6 -0.02 0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 15 1 -0.04 0.01 0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 16 1 0.03 0.00 0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 17 6 0.02 0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 18 1 0.04 0.01 -0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 19 1 -0.03 0.00 -0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 20 6 0.00 0.03 -0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 21 1 0.04 0.03 0.01 0.12 0.02 0.07 0.40 -0.06 0.22 22 6 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 23 1 -0.04 0.03 -0.01 0.12 -0.02 0.07 0.40 0.06 0.22 22 23 24 A A A Frequencies -- 879.6455 895.7981 973.9929 Red. masses -- 1.5250 1.1395 1.5961 Frc consts -- 0.6952 0.5388 0.8921 IR Inten -- 1.6620 15.7642 0.1937 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 -0.02 0.00 2 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 3 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 4 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 7 1 -0.01 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 8 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 9 1 0.02 -0.06 0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 10 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 11 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 12 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 13 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 14 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 15 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 16 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 17 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 18 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 19 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 20 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 21 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 22 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 23 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.21 0.05 0.21 25 26 27 A A A Frequencies -- 980.7402 982.8888 995.1379 Red. masses -- 1.3122 1.4261 1.8996 Frc consts -- 0.7436 0.8118 1.1084 IR Inten -- 1.7875 6.1682 0.0636 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 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 3 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 7 1 0.24 -0.18 0.27 -0.21 0.11 -0.21 0.33 -0.15 0.31 8 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 9 1 0.24 0.18 0.26 0.22 0.11 0.22 -0.34 -0.15 -0.31 10 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 11 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 12 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 13 1 0.38 0.05 0.23 -0.19 -0.03 -0.14 -0.26 0.06 -0.14 14 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 15 1 -0.07 -0.16 -0.01 -0.04 -0.02 0.06 -0.11 -0.13 0.14 16 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 17 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 18 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 19 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 20 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 21 1 -0.18 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 23 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.6878 1060.3720 1071.3436 Red. masses -- 2.1780 1.6512 1.9858 Frc consts -- 1.4383 1.0939 1.3429 IR Inten -- 1.7705 2.2993 7.1520 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 2 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 3 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 4 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 5 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 6 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 7 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 8 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 9 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 10 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 11 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 12 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 13 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 14 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 15 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 16 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 17 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.02 0.00 -0.04 18 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.01 0.15 19 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 20 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 21 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 23 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0686 1099.5416 1099.6808 Red. masses -- 1.6063 2.3133 1.7822 Frc consts -- 1.1328 1.6478 1.2698 IR Inten -- 5.1872 7.8080 13.9392 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.16 0.00 -0.10 -0.01 -0.06 0.01 2 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.02 0.00 3 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 4 8 0.02 0.06 -0.02 0.04 0.07 -0.02 0.00 0.01 0.00 5 8 0.02 -0.06 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 6 6 -0.11 0.03 0.07 -0.13 -0.01 0.09 -0.03 0.02 -0.01 7 1 0.27 0.55 -0.16 -0.42 -0.43 0.29 0.04 -0.10 0.12 8 6 -0.11 -0.03 0.07 -0.12 0.01 0.10 0.05 0.02 0.00 9 1 0.27 -0.55 -0.16 -0.43 0.41 0.27 0.01 -0.15 -0.16 10 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.08 -0.03 11 1 0.03 -0.03 0.16 -0.03 -0.01 0.07 0.05 -0.11 0.16 12 6 -0.03 0.00 0.00 0.01 -0.01 0.00 0.10 -0.08 0.03 13 1 0.03 0.03 0.16 -0.04 -0.01 0.04 -0.04 -0.11 -0.16 14 6 0.03 -0.03 -0.02 0.02 -0.02 -0.01 0.10 0.01 -0.01 15 1 -0.05 -0.19 0.01 0.01 -0.01 0.01 0.23 0.18 -0.23 16 1 0.06 0.05 -0.05 0.00 -0.01 0.00 0.08 0.25 -0.10 17 6 0.03 0.03 -0.02 0.00 0.02 0.00 -0.11 0.01 0.02 18 1 -0.05 0.19 0.01 -0.03 0.04 0.05 -0.23 0.18 0.22 19 1 0.06 -0.05 -0.05 -0.01 0.05 0.01 -0.08 0.25 0.10 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 21 1 -0.02 0.03 0.01 -0.01 0.04 0.02 -0.14 0.34 0.19 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 23 1 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.14 0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4358 1170.7304 1182.0275 Red. masses -- 1.2123 1.1504 1.2228 Frc consts -- 0.9701 0.9290 1.0066 IR Inten -- 1.6897 1.5644 0.7428 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 8 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 10 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 11 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 12 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 13 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 14 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 15 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 16 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 17 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 18 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 19 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 20 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 21 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 22 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 23 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5739 1204.0969 1208.9347 Red. masses -- 1.4136 1.1481 3.0782 Frc consts -- 1.2025 0.9807 2.6506 IR Inten -- 1.1134 32.6963 234.4074 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 3 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 6 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 7 1 -0.07 0.00 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 8 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 9 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 10 6 0.03 0.08 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 11 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 12 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 13 1 -0.14 -0.09 0.16 -0.33 -0.01 0.46 0.18 0.00 -0.31 14 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 16 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 17 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 18 1 -0.13 0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 19 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 20 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 21 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 22 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 23 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.3911 1306.5333 1335.6676 Red. masses -- 1.1165 2.8459 1.3215 Frc consts -- 1.0121 2.8623 1.3890 IR Inten -- 2.6894 10.9437 0.0582 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 7 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 8 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 9 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 10 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 11 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 12 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 13 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 15 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 16 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 17 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 18 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 19 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 20 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 21 1 -0.02 0.04 0.03 -0.01 0.08 0.05 0.07 -0.39 -0.22 22 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 23 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 -0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.4139 1391.4931 1403.7927 Red. masses -- 1.1138 8.0131 1.4439 Frc consts -- 1.2705 9.1413 1.6764 IR Inten -- 2.7792 207.4034 10.4940 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.28 0.00 0.18 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 3 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 4 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 7 1 -0.03 -0.02 0.00 -0.22 -0.24 0.18 0.04 0.02 0.00 8 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 9 1 0.03 -0.01 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 10 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 11 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 12 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 13 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 14 6 -0.03 0.05 0.02 0.02 0.00 -0.01 0.08 0.08 -0.06 15 1 0.07 -0.25 -0.41 -0.03 0.10 0.17 -0.11 0.17 0.41 16 1 0.43 -0.24 0.08 -0.18 0.07 -0.02 -0.48 0.11 -0.03 17 6 0.03 0.05 -0.02 0.02 -0.01 -0.01 0.08 -0.08 -0.06 18 1 -0.07 -0.25 0.41 -0.02 -0.06 0.11 -0.11 -0.17 0.42 19 1 -0.44 -0.24 -0.08 -0.12 -0.04 -0.01 -0.48 -0.11 -0.03 20 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 21 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 22 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 23 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.1784 1441.3317 1480.2894 Red. masses -- 2.0797 2.3164 5.6628 Frc consts -- 2.4298 2.8353 7.3109 IR Inten -- 1.5846 3.1154 98.2825 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 7 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 9 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 10 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 11 1 -0.18 -0.03 0.15 0.01 -0.07 -0.06 0.12 0.01 0.11 12 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 13 1 -0.18 0.03 0.15 -0.01 -0.07 0.06 0.12 -0.01 0.11 14 6 0.02 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 15 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 16 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 17 6 0.02 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 18 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 19 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.04 20 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 22 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 23 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 49 50 51 A A A Frequencies -- 1544.9496 1672.7221 1695.6933 Red. masses -- 4.5374 9.5424 8.4357 Frc consts -- 6.3810 15.7309 14.2910 IR Inten -- 2.8069 13.5633 18.2357 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 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 7 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 8 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 9 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 10 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.14 0.34 11 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 12 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 13 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 14 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 15 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 16 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 17 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 18 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 19 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 20 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 22 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 23 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3543 2175.7891 2985.5561 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9184 5.7043 IR Inten -- 616.7961 199.6196 0.5088 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 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 3 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 4 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 5 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 8 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.02 0.03 0.02 0.07 -0.03 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 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 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 -0.04 0.00 -0.05 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0699 3078.4021 3079.2905 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2942 6.3397 2.0310 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 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 15 1 0.51 -0.20 0.21 -0.33 0.12 -0.17 -0.36 0.13 -0.18 16 1 0.00 0.14 0.36 0.04 0.19 0.54 0.04 0.19 0.54 17 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 18 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 19 1 0.00 -0.14 0.36 0.04 -0.19 0.56 -0.04 0.18 -0.53 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4827 3165.4517 3179.5214 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.5912 10.5519 46.0577 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 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 11 1 0.10 0.70 0.07 -0.09 -0.65 -0.07 0.02 0.16 0.02 12 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 13 1 -0.09 0.65 -0.07 -0.10 0.69 -0.07 -0.02 0.16 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 21 1 -0.07 -0.08 0.12 0.08 0.09 -0.13 0.31 0.35 -0.51 22 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 23 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 -0.31 0.35 0.51 61 62 63 A A A Frequencies -- 3189.8929 3220.0935 3226.9073 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6014 6.6716 IR Inten -- 73.8644 52.8593 86.2482 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 -0.02 0.04 0.04 0.02 -0.04 -0.04 7 1 -0.01 0.02 0.02 0.27 -0.41 -0.50 -0.27 0.42 0.50 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 -0.28 -0.42 0.50 -0.27 -0.41 0.50 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.18 -0.02 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 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 0.00 0.00 -0.01 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 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1434.750702103.211102772.56051 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 -0.00001 Z 0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25788 0.85809 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.1 (Joules/Mol) 116.08798 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.77 160.72 163.43 239.36 270.42 (Kelvin) 318.88 347.46 489.58 564.40 643.89 708.28 790.79 839.04 864.09 975.27 1004.74 1053.60 1112.69 1151.46 1153.56 1265.61 1288.85 1401.36 1411.06 1414.16 1431.78 1523.21 1525.64 1541.42 1574.12 1581.99 1582.19 1676.80 1684.42 1700.67 1728.79 1732.42 1739.39 1784.64 1879.81 1921.73 2001.93 2002.05 2019.74 2026.05 2073.75 2129.80 2222.84 2406.67 2439.72 3020.50 3130.47 4295.54 4327.94 4429.13 4430.41 4552.98 4554.37 4574.62 4589.54 4632.99 4642.79 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148853 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.447 99.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.485 27.566 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340993D-68 -68.467255 -157.651681 Total V=0 0.422398D+17 16.625722 38.282139 Vib (Bot) 0.352625D-82 -82.452687 -189.854329 Vib (Bot) 1 0.330893D+01 0.519687 1.196624 Vib (Bot) 2 0.183286D+01 0.263128 0.605875 Vib (Bot) 3 0.180167D+01 0.255675 0.588714 Vib (Bot) 4 0.121277D+01 0.083780 0.192911 Vib (Bot) 5 0.106565D+01 0.027617 0.063590 Vib (Bot) 6 0.891858D+00 -0.049704 -0.114448 Vib (Bot) 7 0.811371D+00 -0.090780 -0.209029 Vib (Bot) 8 0.545601D+00 -0.263125 -0.605868 Vib (Bot) 9 0.456917D+00 -0.340163 -0.783254 Vib (Bot) 10 0.383954D+00 -0.415720 -0.957232 Vib (Bot) 11 0.336144D+00 -0.473474 -1.090214 Vib (Bot) 12 0.285626D+00 -0.544202 -1.253072 Vib (Bot) 13 0.260473D+00 -0.584237 -1.345255 Vib (Bot) 14 0.248481D+00 -0.604706 -1.392388 Vib (V=0) 0.436807D+03 2.640289 6.079491 Vib (V=0) 1 0.384649D+01 0.585065 1.347161 Vib (V=0) 2 0.239983D+01 0.380181 0.875399 Vib (V=0) 3 0.236976D+01 0.374705 0.862790 Vib (V=0) 4 0.181180D+01 0.258110 0.594321 Vib (V=0) 5 0.167712D+01 0.224565 0.517080 Vib (V=0) 6 0.152245D+01 0.182544 0.420323 Vib (V=0) 7 0.145306D+01 0.162284 0.373672 Vib (V=0) 8 0.124005D+01 0.093441 0.215155 Vib (V=0) 9 0.117733D+01 0.070897 0.163247 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110249D+01 0.042374 0.097570 Vib (V=0) 12 0.107583D+01 0.031744 0.073094 Vib (V=0) 13 0.106378D+01 0.026851 0.061827 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015117 13.850318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001982 0.000007391 0.000014879 2 6 0.000009012 0.000012277 0.000004412 3 6 -0.000000437 0.000019551 0.000005580 4 8 0.000002179 0.000000081 -0.000004861 5 8 0.000000599 0.000000632 -0.000006820 6 6 0.000031059 0.000007562 -0.000045946 7 1 -0.000012666 0.000008234 0.000021818 8 6 0.000000399 -0.000085598 -0.000028299 9 1 -0.000010345 0.000029166 -0.000005853 10 6 -0.000076719 0.000062310 -0.000051638 11 1 -0.000013071 0.000000643 -0.000025731 12 6 -0.000060560 -0.000017961 -0.000018201 13 1 -0.000027689 -0.000006986 -0.000036052 14 6 0.000030615 0.000003961 0.000000767 15 1 0.000002161 -0.000003272 -0.000000952 16 1 0.000009060 0.000000762 0.000001175 17 6 0.000039536 -0.000017555 0.000003935 18 1 0.000002638 0.000009304 0.000003680 19 1 0.000010148 -0.000008841 0.000005249 20 6 0.000036718 -0.000037363 0.000087156 21 1 0.000004761 0.000000629 0.000002146 22 6 0.000026680 0.000019885 0.000068130 23 1 -0.000002098 -0.000004814 0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087156 RMS 0.000027744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111156 RMS 0.000015483 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 --- -0.06630 0.00127 0.00419 0.00818 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02373 0.02497 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05172 Eigenvalues --- 0.05803 0.07190 0.07236 0.07872 0.07963 Eigenvalues --- 0.08725 0.10408 0.11072 0.11132 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25175 Eigenvalues --- 0.30783 0.31500 0.31748 0.32142 0.33624 Eigenvalues --- 0.34563 0.35180 0.35264 0.35500 0.36199 Eigenvalues --- 0.37231 0.37825 0.38937 0.39522 0.40348 Eigenvalues --- 0.40579 0.44238 0.49752 0.53895 0.60811 Eigenvalues --- 0.67295 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D18 D20 1 0.57050 0.57029 -0.14516 -0.13521 0.13516 R24 R17 R14 D58 D72 1 0.12679 -0.12587 -0.12587 -0.11276 0.11275 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029137 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00002 0.00000 0.00001 0.00001 2.66255 R2 2.66255 0.00001 0.00000 0.00000 0.00000 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.81423 0.00001 0.00000 0.00000 0.00000 2.81424 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81427 0.00000 0.00000 -0.00003 -0.00003 2.81424 R7 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R8 2.66150 0.00003 0.00000 0.00015 0.00015 2.66166 R9 4.08637 0.00001 0.00000 -0.00005 -0.00005 4.08632 R10 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R11 4.08649 0.00003 0.00000 -0.00017 -0.00017 4.08632 R12 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R13 2.81676 -0.00003 0.00000 -0.00006 -0.00006 2.81670 R14 2.63226 0.00011 0.00000 0.00023 0.00023 2.63249 R15 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R16 2.81679 -0.00005 0.00000 -0.00009 -0.00009 2.81670 R17 2.63231 0.00008 0.00000 0.00017 0.00017 2.63249 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R20 2.87802 0.00001 0.00000 -0.00004 -0.00004 2.87799 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R24 2.64045 0.00002 0.00000 -0.00004 -0.00004 2.64040 R25 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 A1 1.88433 0.00001 0.00000 0.00001 0.00001 1.88433 A2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A3 1.90266 0.00000 0.00000 0.00006 0.00006 1.90272 A4 2.35208 0.00000 0.00000 -0.00005 -0.00005 2.35203 A5 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A6 1.90275 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A7 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A8 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A9 1.86742 0.00001 0.00000 0.00006 0.00006 1.86748 A10 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A11 2.20160 0.00000 0.00000 0.00011 0.00011 2.20170 A12 1.54691 -0.00001 0.00000 -0.00020 -0.00020 1.54671 A13 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A14 1.86758 -0.00001 0.00000 -0.00011 -0.00011 1.86748 A15 2.10299 0.00002 0.00000 0.00030 0.00030 2.10329 A16 1.74566 0.00001 0.00000 0.00006 0.00006 1.74572 A17 2.20206 -0.00002 0.00000 -0.00036 -0.00036 2.20170 A18 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A19 1.54642 0.00000 0.00000 0.00029 0.00029 1.54671 A20 1.71106 0.00000 0.00000 0.00003 0.00003 1.71110 A21 1.65553 -0.00003 0.00000 -0.00033 -0.00033 1.65520 A22 1.68851 0.00002 0.00000 0.00010 0.00010 1.68861 A23 2.02927 0.00000 0.00000 -0.00020 -0.00020 2.02907 A24 2.09374 0.00001 0.00000 0.00018 0.00018 2.09392 A25 2.09293 0.00000 0.00000 0.00010 0.00010 2.09303 A26 1.71103 0.00001 0.00000 0.00006 0.00006 1.71110 A27 1.65536 -0.00003 0.00000 -0.00016 -0.00016 1.65520 A28 1.68839 0.00002 0.00000 0.00022 0.00022 1.68861 A29 2.02945 -0.00002 0.00000 -0.00038 -0.00038 2.02907 A30 2.09360 0.00001 0.00000 0.00032 0.00032 2.09392 A31 2.09302 0.00001 0.00000 0.00001 0.00001 2.09302 A32 1.87540 0.00000 0.00000 0.00006 0.00006 1.87546 A33 1.92136 -0.00001 0.00000 -0.00006 -0.00006 1.92130 A34 1.98198 0.00001 0.00000 0.00002 0.00002 1.98199 A35 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A36 1.90381 -0.00001 0.00000 -0.00003 -0.00003 1.90377 A37 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A38 1.98196 0.00002 0.00000 0.00003 0.00003 1.98199 A39 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A40 1.92139 -0.00002 0.00000 -0.00009 -0.00009 1.92130 A41 1.90388 -0.00001 0.00000 -0.00010 -0.00010 1.90377 A42 1.91880 0.00001 0.00000 0.00010 0.00010 1.91890 A43 1.85766 0.00001 0.00000 0.00005 0.00005 1.85771 A44 2.10721 0.00001 0.00000 -0.00005 -0.00005 2.10716 A45 2.06325 -0.00001 0.00000 0.00001 0.00001 2.06326 A46 2.10008 0.00001 0.00000 0.00005 0.00005 2.10013 A47 2.06333 -0.00001 0.00000 -0.00006 -0.00006 2.06326 A48 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A49 2.10002 0.00001 0.00000 0.00010 0.00010 2.10013 D1 3.12483 -0.00001 0.00000 -0.00048 -0.00048 3.12435 D2 -0.00876 -0.00001 0.00000 -0.00044 -0.00044 -0.00921 D3 -3.12474 0.00000 0.00000 0.00039 0.00039 -3.12435 D4 0.00887 0.00000 0.00000 0.00034 0.00034 0.00921 D5 0.00528 0.00001 0.00000 0.00038 0.00038 0.00566 D6 2.68740 -0.00001 0.00000 -0.00005 -0.00005 2.68735 D7 -1.94961 0.00001 0.00000 0.00039 0.00039 -1.94921 D8 -3.12620 0.00001 0.00000 0.00043 0.00043 -3.12578 D9 -0.44408 -0.00001 0.00000 -0.00001 -0.00001 -0.44409 D10 1.20210 0.00001 0.00000 0.00044 0.00044 1.20254 D11 -2.68701 -0.00001 0.00000 -0.00034 -0.00034 -2.68735 D12 -0.00556 0.00000 0.00000 -0.00010 -0.00010 -0.00566 D13 1.94931 0.00001 0.00000 -0.00010 -0.00010 1.94921 D14 0.44450 -0.00001 0.00000 -0.00041 -0.00041 0.44409 D15 3.12594 0.00000 0.00000 -0.00017 -0.00017 3.12578 D16 -1.20237 0.00000 0.00000 -0.00017 -0.00017 -1.20254 D17 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D18 -2.64831 0.00000 0.00000 0.00007 0.00007 -2.64825 D19 1.86281 0.00000 0.00000 -0.00015 -0.00015 1.86266 D20 2.64822 0.00000 0.00000 0.00003 0.00003 2.64825 D21 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D22 -1.77233 0.00001 0.00000 0.00005 0.00005 -1.77228 D23 -1.86246 -0.00001 0.00000 -0.00019 -0.00019 -1.86265 D24 1.77224 -0.00001 0.00000 0.00004 0.00004 1.77228 D25 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D26 1.18003 0.00001 0.00000 0.00024 0.00024 1.18027 D27 -3.05372 0.00000 0.00000 -0.00002 -0.00002 -3.05374 D28 -0.94301 -0.00001 0.00000 0.00003 0.00003 -0.94299 D29 -0.92773 0.00001 0.00000 0.00034 0.00034 -0.92739 D30 1.12171 0.00000 0.00000 0.00007 0.00007 1.12178 D31 -3.05077 0.00000 0.00000 0.00013 0.00013 -3.05064 D32 3.12697 0.00002 0.00000 0.00031 0.00031 3.12728 D33 -1.10678 0.00001 0.00000 0.00004 0.00004 -1.10674 D34 1.00393 0.00000 0.00000 0.00009 0.00009 1.00402 D35 -1.17995 -0.00003 0.00000 -0.00032 -0.00032 -1.18027 D36 3.05365 -0.00001 0.00000 0.00009 0.00009 3.05374 D37 0.94291 -0.00001 0.00000 0.00008 0.00008 0.94299 D38 -3.12705 -0.00002 0.00000 -0.00023 -0.00023 -3.12728 D39 1.10655 0.00000 0.00000 0.00019 0.00019 1.10674 D40 -1.00419 -0.00001 0.00000 0.00017 0.00017 -1.00402 D41 0.92734 -0.00001 0.00000 0.00005 0.00005 0.92739 D42 -1.12224 0.00002 0.00000 0.00046 0.00046 -1.12178 D43 3.05020 0.00001 0.00000 0.00044 0.00044 3.05064 D44 -2.98210 0.00001 0.00000 0.00042 0.00042 -2.98168 D45 -0.96591 0.00001 0.00000 0.00042 0.00042 -0.96548 D46 1.19404 0.00001 0.00000 0.00041 0.00041 1.19446 D47 -1.21159 -0.00001 0.00000 0.00025 0.00025 -1.21134 D48 0.80460 -0.00001 0.00000 0.00025 0.00025 0.80486 D49 2.96455 0.00000 0.00000 0.00024 0.00024 2.96480 D50 1.54436 0.00001 0.00000 0.00049 0.00049 1.54484 D51 -2.72263 0.00000 0.00000 0.00049 0.00049 -2.72214 D52 -0.56268 0.00001 0.00000 0.00048 0.00048 -0.56220 D53 1.82204 0.00001 0.00000 0.00013 0.00013 1.82216 D54 -1.14992 0.00001 0.00000 0.00006 0.00006 -1.14986 D55 0.01847 0.00000 0.00000 -0.00002 -0.00002 0.01845 D56 -2.95349 -0.00001 0.00000 -0.00008 -0.00008 -2.95357 D57 -2.72321 -0.00001 0.00000 -0.00018 -0.00018 -2.72339 D58 0.58802 -0.00002 0.00000 -0.00024 -0.00024 0.58778 D59 -1.19462 -0.00001 0.00000 0.00016 0.00016 -1.19446 D60 2.98142 -0.00001 0.00000 0.00026 0.00026 2.98168 D61 0.96524 0.00000 0.00000 0.00025 0.00025 0.96548 D62 -2.96504 0.00000 0.00000 0.00024 0.00024 -2.96479 D63 1.21100 0.00001 0.00000 0.00035 0.00035 1.21134 D64 -0.80518 0.00001 0.00000 0.00033 0.00033 -0.80486 D65 0.56188 0.00000 0.00000 0.00032 0.00032 0.56220 D66 -1.54527 0.00000 0.00000 0.00043 0.00043 -1.54484 D67 2.72173 0.00000 0.00000 0.00041 0.00041 2.72214 D68 1.14996 -0.00001 0.00000 -0.00010 -0.00010 1.14986 D69 -1.82189 -0.00002 0.00000 -0.00028 -0.00028 -1.82216 D70 2.95338 0.00001 0.00000 0.00019 0.00019 2.95357 D71 -0.01847 0.00001 0.00000 0.00002 0.00002 -0.01845 D72 -0.58773 0.00001 0.00000 -0.00005 -0.00005 -0.58778 D73 2.72361 0.00001 0.00000 -0.00023 -0.00023 2.72339 D74 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D75 2.09155 0.00000 0.00000 -0.00052 -0.00052 2.09103 D76 -2.16078 0.00000 0.00000 -0.00046 -0.00046 -2.16125 D77 -2.09049 0.00000 0.00000 -0.00055 -0.00055 -2.09103 D78 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D79 2.03143 0.00000 0.00000 -0.00053 -0.00053 2.03091 D80 2.16178 0.00000 0.00000 -0.00053 -0.00053 2.16125 D81 -2.03034 0.00000 0.00000 -0.00057 -0.00057 -2.03091 D82 0.00051 0.00000 0.00000 -0.00052 -0.00052 0.00000 D83 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D84 2.97255 0.00000 0.00000 0.00018 0.00019 2.97273 D85 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D86 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.023986D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,3) 1.409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2206 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4084 -DE/DX = 0.0 ! ! R9 R(6,10) 2.1624 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(8,12) 2.1625 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(10,14) 1.4906 -DE/DX = 0.0 ! ! R14 R(10,20) 1.3929 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.1024 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4906 -DE/DX = 0.0 ! ! R17 R(12,22) 1.393 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R20 R(14,17) 1.523 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1224 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3973 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9639 -DE/DX = 0.0 ! ! A2 A(1,2,5) 116.2189 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0146 -DE/DX = 0.0 ! ! A4 A(5,2,8) 134.7643 -DE/DX = 0.0 ! ! A5 A(1,3,4) 116.2177 -DE/DX = 0.0 ! ! A6 A(1,3,6) 109.0193 -DE/DX = 0.0 ! ! A7 A(4,3,6) 134.7608 -DE/DX = 0.0 ! ! A8 A(3,6,7) 120.5131 -DE/DX = 0.0 ! ! A9 A(3,6,8) 106.995 -DE/DX = 0.0 ! ! A10 A(3,6,10) 100.0219 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1422 -DE/DX = 0.0 ! ! A12 A(7,6,10) 88.6314 -DE/DX = 0.0 ! ! A13 A(8,6,10) 107.5781 -DE/DX = 0.0 ! ! A14 A(2,8,6) 107.0046 -DE/DX = 0.0 ! ! A15 A(2,8,9) 120.4923 -DE/DX = 0.0 ! ! A16 A(2,8,12) 100.019 -DE/DX = 0.0 ! ! A17 A(6,8,9) 126.169 -DE/DX = 0.0 ! ! A18 A(6,8,12) 107.577 -DE/DX = 0.0 ! ! A19 A(9,8,12) 88.6034 -DE/DX = 0.0 ! ! A20 A(6,10,11) 98.0367 -DE/DX = 0.0 ! ! A21 A(6,10,14) 94.8547 -DE/DX = 0.0 ! ! A22 A(6,10,20) 96.7447 -DE/DX = 0.0 ! ! A23 A(11,10,14) 116.2687 -DE/DX = 0.0 ! ! A24 A(11,10,20) 119.9626 -DE/DX = 0.0 ! ! A25 A(14,10,20) 119.916 -DE/DX = 0.0 ! ! A26 A(8,12,13) 98.0349 -DE/DX = 0.0 ! ! A27 A(8,12,17) 94.8451 -DE/DX = 0.0 ! ! A28 A(8,12,22) 96.7377 -DE/DX = 0.0 ! ! A29 A(13,12,17) 116.2792 -DE/DX = 0.0 ! ! A30 A(13,12,22) 119.9544 -DE/DX = 0.0 ! ! A31 A(17,12,22) 119.921 -DE/DX = 0.0 ! ! A32 A(10,14,15) 107.4526 -DE/DX = 0.0 ! ! A33 A(10,14,16) 110.0859 -DE/DX = 0.0 ! ! A34 A(10,14,17) 113.5589 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.4389 -DE/DX = 0.0 ! ! A36 A(15,14,17) 109.0801 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.9439 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5582 -DE/DX = 0.0 ! ! A39 A(12,17,18) 107.4552 -DE/DX = 0.0 ! ! A40 A(12,17,19) 110.0875 -DE/DX = 0.0 ! ! A41 A(14,17,18) 109.0842 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.9391 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.4361 -DE/DX = 0.0 ! ! A44 A(10,20,21) 120.7343 -DE/DX = 0.0 ! ! A45 A(10,20,22) 118.2158 -DE/DX = 0.0 ! ! A46 A(21,20,22) 120.3256 -DE/DX = 0.0 ! ! A47 A(12,22,20) 118.22 -DE/DX = 0.0 ! ! A48 A(12,22,23) 120.7323 -DE/DX = 0.0 ! ! A49 A(20,22,23) 120.3225 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.0394 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -0.502 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.0345 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) 0.5081 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.3024 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 153.9767 -DE/DX = 0.0 ! ! D7 D(1,2,8,12) -111.7041 -DE/DX = 0.0 ! ! D8 D(5,2,8,6) -179.1182 -DE/DX = 0.0 ! ! D9 D(5,2,8,9) -25.4439 -DE/DX = 0.0 ! ! D10 D(5,2,8,12) 68.8753 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -153.9544 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -0.3188 -DE/DX = 0.0 ! ! D13 D(1,3,6,10) 111.6871 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 25.4677 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 179.1033 -DE/DX = 0.0 ! ! D16 D(4,3,6,10) -68.8909 -DE/DX = 0.0 ! ! D17 D(3,6,8,2) 0.0097 -DE/DX = 0.0 ! ! D18 D(3,6,8,9) -151.7372 -DE/DX = 0.0 ! ! D19 D(3,6,8,12) 106.7309 -DE/DX = 0.0 ! ! D20 D(7,6,8,2) 151.7317 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0153 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -101.5471 -DE/DX = 0.0 ! ! D23 D(10,6,8,2) -106.7111 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) 101.5419 -DE/DX = 0.0 ! ! D25 D(10,6,8,12) 0.0101 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 67.6106 -DE/DX = 0.0 ! ! D27 D(3,6,10,14) -174.9653 -DE/DX = 0.0 ! ! D28 D(3,6,10,20) -54.0308 -DE/DX = 0.0 ! ! D29 D(7,6,10,11) -53.155 -DE/DX = 0.0 ! ! D30 D(7,6,10,14) 64.2691 -DE/DX = 0.0 ! ! D31 D(7,6,10,20) -174.7964 -DE/DX = 0.0 ! ! D32 D(8,6,10,11) 179.1623 -DE/DX = 0.0 ! ! D33 D(8,6,10,14) -63.4136 -DE/DX = 0.0 ! ! D34 D(8,6,10,20) 57.5209 -DE/DX = 0.0 ! ! D35 D(2,8,12,13) -67.6061 -DE/DX = 0.0 ! ! D36 D(2,8,12,17) 174.9614 -DE/DX = 0.0 ! ! D37 D(2,8,12,22) 54.0248 -DE/DX = 0.0 ! ! D38 D(6,8,12,13) -179.1668 -DE/DX = 0.0 ! ! D39 D(6,8,12,17) 63.4007 -DE/DX = 0.0 ! ! D40 D(6,8,12,22) -57.5359 -DE/DX = 0.0 ! ! D41 D(9,8,12,13) 53.1328 -DE/DX = 0.0 ! ! D42 D(9,8,12,17) -64.2997 -DE/DX = 0.0 ! ! D43 D(9,8,12,22) 174.7637 -DE/DX = 0.0 ! ! D44 D(6,10,14,15) -170.862 -DE/DX = 0.0 ! ! D45 D(6,10,14,16) -55.3423 -DE/DX = 0.0 ! ! D46 D(6,10,14,17) 68.4137 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) -69.4193 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) 46.1005 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) 169.8565 -DE/DX = 0.0 ! ! D50 D(20,10,14,15) 88.485 -DE/DX = 0.0 ! ! D51 D(20,10,14,16) -155.9952 -DE/DX = 0.0 ! ! D52 D(20,10,14,17) -32.2392 -DE/DX = 0.0 ! ! D53 D(6,10,20,21) 104.395 -DE/DX = 0.0 ! ! D54 D(6,10,20,22) -65.8858 -DE/DX = 0.0 ! ! D55 D(11,10,20,21) 1.0581 -DE/DX = 0.0 ! ! D56 D(11,10,20,22) -169.2227 -DE/DX = 0.0 ! ! D57 D(14,10,20,21) -156.0283 -DE/DX = 0.0 ! ! D58 D(14,10,20,22) 33.691 -DE/DX = 0.0 ! ! D59 D(8,12,17,14) -68.4465 -DE/DX = 0.0 ! ! D60 D(8,12,17,18) 170.8228 -DE/DX = 0.0 ! ! D61 D(8,12,17,19) 55.304 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -169.8842 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) 69.3851 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) -46.1337 -DE/DX = 0.0 ! ! D65 D(22,12,17,14) 32.1934 -DE/DX = 0.0 ! ! D66 D(22,12,17,18) -88.5374 -DE/DX = 0.0 ! ! D67 D(22,12,17,19) 155.9439 -DE/DX = 0.0 ! ! D68 D(8,12,22,20) 65.8879 -DE/DX = 0.0 ! ! D69 D(8,12,22,23) -104.3863 -DE/DX = 0.0 ! ! D70 D(13,12,22,20) 169.2163 -DE/DX = 0.0 ! ! D71 D(13,12,22,23) -1.058 -DE/DX = 0.0 ! ! D72 D(17,12,22,20) -33.6744 -DE/DX = 0.0 ! ! D73 D(17,12,22,23) 156.0514 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) 0.0275 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) 119.8368 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) -123.8038 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -119.7761 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 0.0332 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 116.3926 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 123.8608 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -116.3299 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) 0.0295 -DE/DX = 0.0 ! ! D83 D(10,20,22,12) -0.0011 -DE/DX = 0.0 ! ! D84 D(10,20,22,23) 170.3144 -DE/DX = 0.0 ! ! D85 D(21,20,22,12) -170.3231 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C10H10O3|AWP13|01-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||En do_TS_ProductSP_Attempt2||0,1|O,2.0854989414,0.0274640088,0.3175556983 |C,1.4260672003,-1.1187739078,-0.1686935939|C,1.3906674281,1.1601017,- 0.1509678591|O,1.8491111418,2.2448430486,0.1698912074|O,1.9179813686,- 2.1936304555,0.1354285283|C,0.2263227462,0.712933185,-0.9647228161|H,- 0.1850674709,1.3573350482,-1.7457608644|C,0.2483282237,-0.6952591226,- 0.9757672697|H,-0.1429872298,-1.3402934233,-1.7665480144|C,-1.39460554 32,1.3306366547,0.3264256131|H,-1.2588838776,2.4206601746,0.2334479628 |C,-1.3524763481,-1.3834577764,0.3049021327|H,-1.1828145386,-2.4671046 289,0.1948304068|C,-2.4647451653,0.7248596127,-0.5159628032|H,-3.45436 91455,1.07421393,-0.1076240029|H,-2.3977537954,1.1173539303,-1.5653889 642|C,-2.4408927529,-0.7978883208,-0.5283366392|H,-3.4191918323,-1.184 7258144,-0.1265620646|H,-2.3613661863,-1.1708963678,-1.583984029|C,-0. 9534248859,0.6697326746,1.4704647381|H,-0.4837121781,1.2262813349,2.29 57009079|C,-0.9317319927,-0.7273201057,1.4593696317|H,-0.4446413074,-1 .2819971791,2.2757448436||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051 5047|RMSD=7.936e-010|RMSF=2.774e-005|ZeroPoint=0.184998|Thermal=0.1951 879|Dipole=-2.2856096,-0.0293027,-0.8121429|DipoleDeriv=-0.5923163,0.0 155491,-0.1476801,0.0163786,-1.5204796,-0.0116024,-0.2685036,-0.013551 2,-0.3163872,1.1574911,-0.0997773,0.0272643,-0.3841788,1.9113284,0.124 9924,0.6282559,-0.0055734,0.2760422,1.1431485,0.0755074,0.0322729,0.35 05719,1.9268034,-0.098544,0.6329624,0.0507685,0.2748,-0.6234684,-0.316 6245,-0.0512109,-0.386412,-1.1879009,0.0168376,-0.2455337,-0.2098477,- 0.3215903,-0.6458943,0.3342106,-0.0453906,0.4071231,-1.1681777,-0.0316 478,-0.245557,0.1888975,-0.3188808,-0.1995872,-0.1062045,-0.0591189,-0 .5666402,-0.2315135,0.3309716,-0.4303813,0.1706087,-0.0204115,0.040928 9,-0.0423111,0.0631193,-0.0115216,0.14005,-0.1014973,-0.0016618,-0.072 1667,0.169467,-0.2211039,0.1073201,-0.0467838,0.5735684,-0.2024316,-0. 3357511,-0.4157795,-0.1868794,-0.0285453,0.039403,0.0382114,0.0605081, 0.0084371,0.1389404,0.1029767,-0.0037987,0.071614,0.1721434,0.0912251, -0.1378493,0.0793077,-0.0903651,-0.0356228,0.0195147,0.499138,-0.15971 58,-0.2554888,0.0430428,0.0177706,-0.024935,-0.0538422,0.1967561,-0.00 009,-0.0254932,-0.0181493,0.0547719,0.0842195,0.1403207,0.0820563,0.08 62637,-0.0309643,-0.0134793,0.4952153,0.1788313,-0.2529352,0.0420357,- 0.0221746,-0.0252745,0.0494423,0.1974556,0.001556,-0.0252663,0.0195705 ,0.0550684,-0.0441808,0.0402078,-0.0417052,0.0251073,-0.0710062,0.0337 387,-0.0144875,-0.0039749,-0.0104115,0.0655621,-0.0053489,-0.0136929,- 0.0438103,0.0527392,-0.0057396,-0.0336419,0.0204112,0.0331962,0.031540 9,-0.0104569,0.018146,-0.0114176,0.030672,-0.0153747,0.0037837,-0.0096 288,0.0460598,-0.0421757,-0.0386594,-0.0413051,-0.0240737,-0.0725042,- 0.0359667,-0.0149796,0.0024983,-0.0109479,0.0640268,0.0059422,-0.01375 6,0.0446963,0.0545482,0.0056292,-0.032264,-0.0210981,0.0329643,0.03084 88,0.0101782,0.0178311,0.0114046,0.0309281,0.0156758,0.0036523,0.00947 88,0.0464492,-0.391832,0.1915082,0.0583539,0.4566167,-0.165474,-0.2143 042,-0.2197245,-0.0318422,-0.0098189,0.1490247,0.014902,0.0104614,0.00 74142,0.0967685,0.0835033,-0.0302096,0.0755666,0.1965371,-0.3715471,-0 .1987418,0.0486056,-0.4594072,-0.1896503,0.2132776,-0.2278674,0.022191 2,-0.0060322,0.1496569,-0.0134776,0.0128498,-0.0053532,0.0986583,-0.08 46791,-0.0279117,-0.0780109,0.1939733|Polar=98.61062,-0.351862,121.584 7538,-0.4679102,0.2979004,82.593312|HyperPolar=817.4191135,17.4237799, -81.2681621,-3.4076062,-277.8297997,-5.4378127,-17.8921123,94.8247294, 1.1744811,4.8344705|PG=C01 [X(C10H10O3)]|NImag=1||0.37695513,-0.004654 22,0.56154955,0.23186738,0.00638475,0.20538048,-0.15572356,-0.09336592 ,-0.07434579,0.56636060,-0.10816860,-0.14733361,-0.07980794,-0.3443778 7,1.18100708,-0.07414002,-0.06639721,-0.10299747,0.26517142,-0.2041091 7,0.35105477,-0.16200223,0.09410208,-0.07531209,0.03864826,0.02872914, 0.03094202,0.54574049,0.10889264,-0.14326335,0.07679815,-0.02312866,-0 .15686419,-0.02182448,0.32068184,1.19497036,-0.07445928,0.06340118,-0. 10076898,0.02989044,0.02008054,0.01608449,0.26364619,0.22525967,0.3576 8402,0.01808191,0.00294625,0.00452756,-0.00191973,0.00154753,-0.003641 97,-0.19957717,-0.32252193,-0.10080136,0.20172599,-0.00031264,-0.13182 871,-0.00250219,0.01803191,0.01547100,0.01388968,-0.34256197,-0.785355 62,-0.23953096,0.35571126,0.93656544,0.00486000,0.00109087,0.01418131, -0.00358480,0.00065477,0.00167882,-0.10133314,-0.22522061,-0.12516827, 0.12314896,0.24866949,0.10936544,0.01802123,0.00163411,0.00447380,-0.2 2078793,0.34171289,-0.10287163,-0.00129778,-0.00201798,-0.00324103,0.0 0075823,-0.00083444,0.00087496,0.22452258,0.00488831,-0.13175356,0.000 37286,0.36175019,-0.77113136,0.22619543,-0.01849781,0.01507316,-0.0137 8288,0.00112524,-0.00906421,0.00098952,-0.37982718,0.92120423,0.004967 70,-0.00320509,0.01416967,-0.10264696,0.21187868,-0.11817231,-0.003849 31,-0.00055848,0.00145439,0.00092261,-0.00110037,-0.00011767,0.1248949 6,-0.23205780,0.10191757,-0.04651164,0.03015019,-0.04302795,-0.0213762 8,0.04379052,-0.02672041,-0.17583056,-0.05300010,-0.08005556,-0.015468 01,-0.02463476,-0.02104032,-0.00276926,0.00159479,-0.00114645,0.373685 94,0.02869367,-0.00613566,0.01425975,0.04252527,-0.05695867,0.04326942 ,-0.04687349,-0.06962522,-0.01081186,-0.03602889,-0.02763926,-0.028352 89,-0.00064588,0.00463140,-0.00300521,0.00883779,0.71488876,-0.0446379 4,0.01609709,-0.01457686,-0.01489495,0.02767844,0.00454789,-0.09051372 ,-0.03280760,-0.13340373,-0.02111899,-0.01666616,0.00114949,-0.0039602 7,0.00407038,-0.00306461,0.28132694,-0.16476331,0.39856499,-0.00277997 ,0.00199199,-0.00132756,0.00087019,-0.00193771,-0.00289513,-0.01156832 ,0.00810285,-0.02010537,-0.00057057,-0.00004503,0.00034145,-0.00002427 ,0.00055805,0.00035735,-0.06278803,0.04942110,-0.08476515,0.08635714,- 0.00298491,0.00137066,-0.00114582,-0.00108612,-0.00390270,0.00004082,0 .00017819,0.00780515,-0.00437800,-0.00091341,-0.00149087,0.00025370,0. 00084435,-0.00009023,0.00040058,0.06242781,-0.13383965,0.12291220,-0.0 7070737,0.15780790,-0.00142386,0.00086404,-0.00017390,-0.00332263,-0.0 0153206,0.00028409,-0.01220170,0.00781983,-0.01403269,0.00009399,-0.00 020144,0.00056624,0.00086484,-0.00041974,0.00020002,-0.09391639,0.1360 7568,-0.17536274,0.09431714,-0.13750286,0.20335033,-0.04467520,-0.0306 9181,-0.04305656,-0.17886658,0.05086865,-0.07956820,-0.01873832,-0.042 21271,-0.02602199,-0.00273545,-0.00180785,-0.00126702,-0.01736538,0.02 529469,-0.02151486,-0.08378181,0.05460433,0.01763871,0.00902996,0.0104 8271,-0.00391026,0.37471869,-0.02920750,-0.00748610,-0.01547653,0.0449 1324,-0.06724464,0.00935912,-0.04112927,-0.05847998,-0.04506604,0.0004 7612,0.00461062,0.00308824,0.03668332,-0.02642205,0.02725234,-0.045796 73,-0.37491082,0.05559444,0.01402193,-0.02852768,-0.00532323,-0.023693 88,0.70865591,-0.04458257,-0.01736140,-0.01507586,-0.09079815,0.031016 16,-0.13277517,-0.01466689,-0.02911294,0.00341157,-0.00382515,-0.00406 907,-0.00307916,-0.02105154,0.01556992,0.00183072,0.01864558,-0.059428 97,-0.09361570,-0.00537232,0.02152834,0.00577892,0.27570573,0.17828240 ,0.40385971,-0.00280765,-0.00209942,-0.00139495,-0.01130539,-0.0083855 8,-0.02037500,0.00077028,0.00212815,-0.00285879,0.00001982,-0.00055969 ,0.00036104,-0.00060121,0.00006754,0.00035064,0.00975280,-0.01274287,- 0.00489554,-0.00117885,0.00028620,0.00125206,-0.05941017,-0.04590305,- 0.08162039,0.08208575,0.00287636,0.00139363,0.00112780,-0.00058745,0.0 0759279,0.00408203,0.00128413,-0.00382215,-0.00019569,-0.00085388,-0.0 0013435,-0.00039390,0.00093918,-0.00145956,-0.00027449,-0.00922659,-0. 02897451,-0.02221478,-0.00034694,0.00014436,0.00040875,-0.05876866,-0. 13325337,-0.12483403,0.06699621,0.15787283,-0.00135291,-0.00088493,-0. 00017087,-0.01197523,-0.00786257,-0.01409508,-0.00335108,0.00136508,0. 00030418,0.00083831,0.00044082,0.00020043,0.00010208,0.00017311,0.0005 6466,-0.00421718,0.00467091,0.00552349,0.00125981,-0.00035969,-0.00052 025,-0.09055993,-0.13828595,-0.17931381,0.09104068,0.13965870,0.207565 07,0.00097525,-0.00255878,-0.00131364,0.00121970,-0.00015308,0.0072108 2,-0.01735413,-0.00167528,0.00265572,0.00033524,0.00124251,-0.00024922 ,-0.00012641,0.00068338,-0.00099653,0.03232828,-0.04407857,-0.02541635 ,-0.00761157,0.00022801,0.01258259,0.01666005,0.04585894,-0.01851185,- 0.00428821,-0.00152250,0.00337912,0.35112305,0.00018717,0.00079499,-0. 00035229,0.00030815,-0.00183112,0.00014580,0.00246436,0.00242646,0.002 81966,-0.00086561,-0.00158052,-0.00065971,-0.00003063,0.00052462,-0.00 002321,-0.00181133,-0.01432694,-0.00222479,-0.00062047,0.00129591,0.00 064564,0.00671986,-0.00295171,-0.00560110,-0.00015454,-0.00058437,0.00 023488,0.04198560,0.68751728,-0.00168162,0.00494150,0.00140624,-0.0040 2021,0.00283415,-0.01469429,0.01050216,-0.00380398,-0.00299294,-0.0007 1346,0.00140715,0.00149281,0.00107404,-0.00272757,0.00268154,-0.074342 40,0.08775798,0.04668709,0.01875971,-0.00155616,-0.02200473,-0.0388808 2,-0.08943505,0.04005465,0.00970263,0.00302657,-0.00734196,0.31086390, -0.14957022,0.49928107,-0.00003541,-0.00021895,0.00012273,-0.00020618, 0.00032396,-0.00049336,0.00067350,0.00195350,0.00068284,0.00052320,-0. 00099500,-0.00026696,-0.00000775,-0.00012569,0.00002227,-0.00517405,0. 00761459,0.00315393,-0.00006001,0.00039586,0.00017334,-0.00097663,-0.0 0187048,0.00158675,0.00020248,0.00018224,-0.00012373,-0.03729031,-0.03 286409,-0.00011408,0.04262876,-0.00009677,-0.00017549,-0.00013293,0.00 043894,-0.00022629,0.00042234,0.00087176,0.00101121,0.00062286,-0.0001 6484,-0.00091345,-0.00028294,-0.00017195,0.00020718,-0.00012448,0.0034 0133,-0.00533706,-0.00337485,0.00006668,-0.00003936,-0.00048566,0.0009 4319,0.00160202,-0.00086382,-0.00022274,-0.00010065,0.00006954,-0.0345 6717,-0.30488176,0.02640747,0.04088249,0.34910704,-0.00004859,-0.00017 553,-0.00009053,0.00025942,-0.00003165,0.00042446,-0.00039374,-0.00025 408,-0.00010461,-0.00002660,0.00010763,-0.00019185,-0.00001273,0.00002 333,-0.00001605,0.00437676,-0.00620181,-0.00237998,0.00036017,-0.00061 806,-0.00049331,0.00099291,0.00171538,-0.00132481,-0.00023684,-0.00014 417,0.00012621,-0.00012859,0.02071056,-0.03695577,0.00765523,-0.029456 81,0.04873483,0.00090081,0.00258078,-0.00128351,-0.01730599,0.00102112 ,0.00275859,0.00121959,0.00013279,0.00720941,-0.00010531,-0.00068561,- 0.00100706,0.00034460,-0.00117949,-0.00028700,0.01826751,-0.04487310,- 0.01937945,-0.00433341,0.00135193,0.00340460,0.03081955,0.04584915,-0. 02473563,-0.00761376,-0.00069883,0.01259757,-0.01672840,0.00041355,0.0 3056348,0.00045220,-0.00109337,-0.00077834,0.35415145,-0.00015952,0.00 094305,0.00030335,-0.00324478,0.00235916,-0.00264951,-0.00015096,-0.00 179058,0.00028326,-0.00000470,0.00046057,-0.00004320,0.00093641,-0.001 57757,0.00060300,-0.00539878,-0.00602794,0.00429507,-0.00011668,-0.000 49255,-0.00002141,0.00434689,-0.01143545,0.00051572,0.00004679,0.00126 524,0.00011374,-0.00114110,-0.00888627,-0.00356660,0.00082580,0.000063 23,-0.00045044,-0.05718103,0.67949961,-0.00152945,-0.00499642,0.001333 27,0.01032305,0.00421285,-0.00297213,-0.00393089,-0.00275420,-0.014732 16,0.00098933,0.00272359,0.00272375,-0.00065439,-0.00147783,0.00147995 ,-0.04173684,0.08744888,0.04151771,0.00979004,-0.00261598,-0.00738436, -0.07147109,-0.09093114,0.04528527,0.01870749,0.00249809,-0.02198811,0 .03040317,0.00570009,-0.08382931,-0.00074464,0.00118393,0.00073088,0.3 0517853,0.16194140,0.50424988,-0.00004528,0.00022120,0.00012196,0.0007 6170,-0.00197256,0.00067127,-0.00018231,-0.00031478,-0.00048462,-0.000 01684,0.00011826,0.00002021,0.00048593,0.00104316,-0.00025949,-0.00100 274,0.00176405,0.00158670,0.00020091,-0.00017091,-0.00012426,-0.004829 35,-0.00764358,0.00292643,-0.00004605,-0.00039937,0.00015310,0.0004437 6,-0.00080267,-0.00071929,-0.00031906,0.00026458,0.00023454,-0.0396519 4,0.04112757,0.00135899,0.04547053,0.00010169,-0.00017022,0.00013546,- 0.00087382,0.00092855,-0.00058527,-0.00044156,-0.00024374,-0.00044783, 0.00016521,0.00021464,0.00012869,0.00020881,-0.00087872,0.00026378,-0. 00104098,0.00163974,0.00095989,0.00023594,-0.00010004,-0.00007691,-0.0 0344902,-0.00583262,0.00341710,-0.00007319,-0.00007197,0.00049908,0.00 111784,0.00008448,-0.00121744,-0.00027830,0.,0.00017671,0.04283253,-0. 30172821,-0.03057338,-0.05044921,0.34526765,-0.00005247,0.00017259,-0. 00008563,-0.00041510,0.00025803,-0.00011007,0.00025129,0.00002923,0.00 041788,-0.00000938,-0.00002006,-0.00001441,-0.00001997,-0.00011923,-0. 00018946,0.00102975,-0.00163695,-0.00133646,-0.00023757,0.00013321,0.0 0012723,0.00412694,0.00628083,-0.00222670,0.00034100,0.00063694,-0.000 47760,-0.00077482,0.00041586,0.00071828,0.00023558,-0.00016616,-0.0001 9896,0.00119251,-0.02488342,-0.03776239,0.00593822,0.03436303,0.049742 77,-0.00017341,0.00065441,-0.00011394,-0.00049687,0.00024899,-0.001512 24,0.00044543,0.00024883,0.00075560,-0.00016641,-0.00027866,-0.0001032 5,0.00006315,-0.00027726,0.00028244,-0.02496259,0.00937367,0.00893630, -0.00077707,-0.00051097,-0.00020446,-0.00528481,-0.00814443,0.00419720 ,0.00101516,0.00031504,-0.00075909,-0.17094303,-0.06848504,-0.10840536 ,-0.00494508,-0.01044376,-0.00615310,0.00019037,0.02809144,-0.01160078 ,-0.00218641,0.00060025,-0.00138600,0.54210008,-0.00000629,-0.00007233 ,-0.00000352,0.00019854,-0.00002998,0.00029748,-0.00048961,-0.00089766 ,-0.00067640,0.00005275,0.00058504,0.00019853,-0.00000701,0.00004647,- 0.00003899,0.00154419,0.00088236,0.00031520,-0.00062359,-0.00010913,0. 00038197,0.00057090,0.00047192,-0.00065073,0.00003694,-0.00004421,0.00 001356,-0.06680038,-0.10747443,-0.04932218,-0.02392330,-0.01796449,-0. 01555549,0.01935110,-0.03174426,0.01503771,-0.00044211,-0.00003670,0.0 0116340,0.01468425,0.56445105,0.00005622,-0.00052619,0.00001640,0.0003 7123,0.00012729,0.00088697,-0.00083349,-0.00006656,-0.00058159,0.00014 031,0.00012893,0.00007595,-0.00004408,0.00002995,-0.00010427,0.0069452 6,-0.00365798,-0.00120136,0.00098713,0.00023560,0.00025488,0.00230018, 0.00429049,-0.00203218,-0.00056691,-0.00018913,0.00034987,-0.09585249, -0.05498298,-0.12953330,-0.00548608,-0.00503931,0.00194723,-0.00551648 ,0.02176743,0.00600380,-0.00230205,0.00053665,-0.00053319,0.04197518,0 .00476458,0.56102517,-0.00000490,0.00013634,-0.00000419,-0.00014732,-0 .00000387,-0.00028422,0.00004937,-0.00000411,0.00015176,-0.00000160,-0 .00001498,-0.00001424,0.00003676,-0.00003938,0.00004940,-0.00193392,0. 00086116,0.00041834,0.00011732,0.00002184,-0.00019694,-0.00041882,-0.0 0120683,0.00059219,0.00012692,0.00003963,-0.00009368,-0.03747602,-0.00 031238,-0.00509166,-0.00025202,-0.00031381,-0.00007700,0.00021964,-0.0 0041994,-0.00107301,0.00005774,-0.00004655,0.00006442,-0.21792675,0.06 427029,0.07742337,0.26609634,-0.00002896,0.00019231,-0.00004740,-0.000 03238,-0.00020717,-0.00008439,0.00039019,0.00020716,0.00040472,-0.0000 8905,-0.00018820,-0.00009053,-0.00003673,0.00010958,-0.00002065,-0.001 60857,0.00045325,0.00018720,0.00002380,0.00005283,-0.00014417,-0.00015 553,-0.00044010,0.00029391,0.00000002,-0.00000716,-0.00004598,-0.00702 572,0.00559868,0.00007983,-0.00018831,-0.00019256,-0.00014159,-0.00074 888,-0.00214238,-0.00097542,0.00065418,-0.00002963,-0.00001488,0.06093 017,-0.05752357,-0.02542081,-0.07404011,0.07801987,0.00001121,0.000185 91,0.00003813,-0.00009348,-0.00010745,-0.00025921,0.00043657,0.0000966 7,0.00025735,-0.00005807,-0.00010943,-0.00002493,-0.00000177,0.0000257 8,0.00002891,-0.00172687,0.00076339,0.00049173,0.00003759,0.00000555,- 0.00016489,-0.00022022,-0.00091731,0.00044456,0.00010193,0.00005532,-0 .00006891,-0.01348745,0.00129536,0.00451495,-0.00011705,-0.00008479,-0 .00004053,0.00011283,-0.00004954,-0.00089538,-0.00003190,-0.00008743,0 .00006446,0.07546239,-0.02630589,-0.07033477,-0.08870531,0.03266316,0. 08000549,0.00010748,-0.00003027,0.00000744,-0.00003920,-0.00003118,0.0 0010991,-0.00034174,-0.00002279,0.00006903,0.00008623,0.00006815,0.000 02868,0.00004555,-0.00001589,0.00000820,-0.00075043,-0.00035899,-0.001 37018,-0.00210214,-0.00047210,0.00067468,0.00027809,0.00072497,-0.0002 2666,-0.00009157,-0.00001180,0.00006576,-0.00367152,0.00264604,-0.0250 1716,-0.00003665,-0.00009237,-0.00011216,-0.00035988,0.00010881,0.0004 9327,-0.00002248,0.00002482,0.00000135,-0.03817524,-0.00572884,0.01666 810,-0.00654970,-0.00444383,0.02605999,0.04857831,-0.00005585,0.000002 97,-0.00002567,0.00001737,-0.00007068,0.00001884,0.00008239,0.00011505 ,-0.00000924,-0.00003952,-0.00009178,-0.00000909,-0.00003370,0.0000559 1,-0.00003091,0.00024198,0.00011281,-0.00005767,0.00000901,0.00016451, 0.00006130,0.00004271,0.00007622,0.00006676,-0.00001255,-0.00000497,0. 00003410,0.00018065,0.00589495,-0.00748756,-0.00024710,-0.00008694,-0. 00050310,-0.00033875,-0.00209895,0.00001261,0.00021635,-0.00016866,0.0 0028380,-0.00579408,-0.06775698,0.07638886,0.00105569,0.00539887,-0.00 347263,0.00842876,0.08670964,0.00005072,-0.00005075,0.00006181,-0.0000 4167,0.00002634,0.00002459,-0.00003927,-0.00006474,-0.00012154,0.00005 296,0.00005809,0.00004336,0.00003225,-0.00003053,0.00000703,0.00029257 ,-0.00029305,-0.00002905,-0.00047501,0.00005119,0.00016739,0.00019813, 0.00032505,-0.00016492,-0.00004354,-0.00001235,0.00009336,-0.01157897, 0.00145456,-0.02785183,-0.00022018,-0.00031983,-0.00028265,-0.00005778 ,-0.00028694,0.00028740,0.00007794,0.00000109,0.00004013,0.01492102,0. 07747767,-0.24827805,0.01157130,0.00349169,-0.01891704,-0.01371113,-0. 09121618,0.29875460,-0.00015318,-0.00065468,-0.00012439,0.00043592,-0. 00021913,0.00073097,-0.00048203,-0.00023928,-0.00150526,0.00005431,0.0 0027282,0.00028531,-0.00017275,0.00025669,-0.00009315,-0.00551506,0.00 788771,0.00429989,0.00102452,-0.00026966,-0.00076272,-0.02459925,-0.01 030426,0.00878443,-0.00081731,0.00049290,-0.00018332,0.00163426,-0.026 88159,-0.01156185,-0.00218125,-0.00064637,-0.00135932,-0.17506654,0.06 810946,-0.10879903,-0.00602533,0.01091423,-0.00645919,-0.06732224,0.00 198275,0.00026644,-0.00343600,0.02613019,0.00260286,0.00454462,-0.0022 3976,0.00051084,0.54305092,0.00000310,-0.00010094,-0.00000189,0.000544 90,-0.00090077,0.00069482,-0.00021844,-0.00003645,-0.00035856,0.000007 86,0.00005476,0.00005015,-0.00007873,0.00059672,-0.00019361,-0.0007949 4,0.00075365,0.00082395,0.00000530,-0.00005594,-0.00004341,-0.00244303 ,0.00045910,-0.00001078,0.00058716,-0.00006555,-0.00039406,-0.01823702 ,-0.03258485,-0.01600131,0.00041046,-0.00001491,-0.00119756,0.06623185 ,-0.10489943,0.04632065,0.02437835,-0.01719324,0.01505114,0.00345695,- 0.24095128,-0.00088548,0.01140027,-0.02530096,-0.00353549,0.00037654,- 0.02473383,0.01085494,-0.01600056,0.56361901,0.00003989,0.00052520,0.0 0002440,-0.00082661,0.00003530,-0.00056857,0.00037107,-0.00012986,0.00 087881,-0.00004300,-0.00002891,-0.00010399,0.00014303,-0.00011601,0.00 007071,0.00242145,-0.00417206,-0.00208541,-0.00057250,0.00016500,0.000 35206,0.00678836,0.00389814,-0.00114198,0.00100639,-0.00021081,0.00024 500,-0.00512301,-0.02253062,0.00539799,-0.00227596,-0.00059926,-0.0005 6000,-0.09644811,0.05236091,-0.12797091,-0.00525201,0.00456082,0.00226 282,0.00029035,-0.00187786,-0.07080053,0.00345312,-0.01098995,0.003513 85,-0.00101124,0.02734032,-0.00315626,0.04182211,-0.00340879,0.5608608 2,-0.00000138,-0.00014213,-0.00000791,0.00006140,-0.00000300,0.0001641 4,-0.00014834,0.00001021,-0.00028634,0.00003447,0.00003624,0.00004928, -0.00000500,0.00002093,-0.00001671,-0.00046148,0.00119641,0.00062004,0 .00012796,-0.00003389,-0.00009564,-0.00195438,-0.00094279,0.00040974,0 .00011856,-0.00001672,-0.00020175,0.00018085,0.00051016,-0.00109483,0. 00007670,0.00004882,0.00006470,-0.03765789,-0.00096352,-0.00511263,-0. 00026729,0.00031259,-0.00007630,-0.00228224,-0.01072693,0.00292949,0.0 0084118,0.00059309,-0.00009231,-0.00007217,0.00004745,-0.00019964,-0.2 1389487,-0.07042536,0.07540593,0.26132493,0.00002267,0.00019105,0.0000 4963,-0.00040188,0.00020263,-0.00040079,0.00003578,-0.00020900,0.00007 638,0.00003442,0.00011197,0.00002346,0.00009575,-0.00018793,0.00008751 ,0.00015865,-0.00040767,-0.00028878,0.00000244,-0.00000810,0.00004395, 0.00156079,0.00048986,-0.00017451,-0.00002228,0.00004944,0.00014149,0. 00082071,-0.00212235,0.00092176,-0.00065067,-0.00005024,0.00001492,0.0 0588776,0.00581808,-0.00021741,0.00018811,-0.00018017,0.00013686,-0.02 544908,-0.02668393,0.01059180,-0.00051457,-0.00164832,-0.00003614,0.00 022039,-0.00201891,-0.00008203,-0.06705295,-0.06253280,0.02794515,0.08 122196,0.08400185,0.00001739,-0.00018291,0.00003608,0.00043301,-0.0000 8374,0.00024932,-0.00009610,0.00010517,-0.00025621,-0.00000040,-0.0000 2447,0.00002891,-0.00005990,0.00010487,-0.00002177,-0.00024647,0.00089 669,0.00045436,0.00010363,-0.00005118,-0.00006908,-0.00167675,-0.00081 690,0.00047652,0.00003757,-0.00000092,-0.00016273,0.00012408,0.0000323 1,-0.00087988,-0.00004526,0.00008456,0.00006613,-0.01335970,-0.0016972 5,0.00447781,-0.00011670,0.00007872,-0.00003659,0.00207453,0.00311778, 0.00374574,-0.00010207,-0.00000768,0.00074892,-0.00005915,-0.00020161, 0.00003995,0.07347491,0.02876902,-0.06936338,-0.08627292,-0.03533861,0 .07879942,0.00010475,0.00003304,0.00000699,-0.00033984,0.00000770,0.00 006946,-0.00003989,0.00003049,0.00011076,0.00004406,0.00001541,0.00000 749,0.00008701,-0.00006313,0.00002731,0.00030209,-0.00071427,-0.000235 69,-0.00009214,0.00000817,0.00006695,-0.00076074,0.00035269,-0.0013684 1,-0.00211957,0.00039289,0.00068321,-0.00036884,-0.00006202,0.00049309 ,-0.00001500,-0.00002018,0.00000988,-0.00356487,-0.00253059,-0.0252766 6,-0.00004728,0.00009530,-0.00012557,0.00445863,0.00054502,-0.00014409 ,-0.00006546,-0.00015807,-0.00006784,0.00050066,0.00019060,-0.00005262 ,-0.03857012,0.00634976,0.01921105,-0.00665525,0.00364281,0.02600513,0 .04916252,0.00005829,0.00000451,0.00002501,-0.00009589,0.00011151,0.00 001508,-0.00001568,-0.00006952,-0.00001687,0.00003289,0.00005645,0.000 03195,0.00004421,-0.00009173,0.00000783,-0.00003901,0.00005881,-0.0000 7019,0.00001055,-0.00000375,-0.00003357,-0.00027422,0.00011123,0.00001 739,-0.00007084,0.00017893,-0.00004058,0.00039347,-0.00209064,-0.00003 666,-0.00021233,-0.00017142,-0.00028660,-0.00029429,0.00570873,0.00724 552,0.00025155,-0.00008922,0.00050130,0.00314970,-0.02402147,-0.027698 24,0.00001720,-0.00203221,0.00016591,-0.00012506,-0.00150803,-0.000377 35,0.00644460,-0.06491876,-0.07282793,-0.00162564,0.00546821,0.0046849 3,-0.00935912,0.08323636,0.00005013,0.00005147,0.00006309,-0.00004261, 0.00006709,-0.00012026,-0.00004117,-0.00002916,0.00002389,0.00003183,0 .00003234,0.00000803,0.00005547,-0.00005851,0.00004263,0.00020792,-0.0 0031561,-0.00017139,-0.00004373,0.00000943,0.00009310,0.00027757,0.000 30463,-0.00002472,-0.00047548,-0.00006574,0.00016648,-0.00006090,0.000 24608,0.00029161,0.00007452,-0.00000210,0.00003539,-0.01152790,-0.0012 7027,-0.02776995,-0.00022530,0.00031541,-0.00026889,0.00090499,-0.0111 7597,-0.00378539,-0.00020220,0.00004194,0.00004442,-0.00006667,0.00033 938,0.00073498,0.01750197,-0.07397144,-0.25070427,0.01165505,-0.002728 09,-0.01888288,-0.01678239,0.08721859,0.30163824,0.00006043,0.00001353 ,0.00054593,0.00005985,-0.00138544,0.00296593,-0.00114080,0.00207629,0 .00124529,-0.00061225,-0.00183761,-0.00018778,-0.00034056,0.00104611,- 0.00052735,0.01045469,-0.01661131,-0.00551389,-0.00260524,0.00057039,0 .00211922,0.00914712,0.01841874,-0.00539913,-0.00215232,-0.00064236,0. 00156341,-0.11381722,0.06091031,-0.09575206,0.00414876,0.00115952,-0.0 0139854,0.00000743,-0.01603986,0.01447843,0.00426960,0.00107869,-0.004 19054,-0.01444131,0.00607372,-0.03584887,0.00004309,-0.00041369,-0.000 64753,-0.00164588,-0.00165553,-0.00109095,-0.00018585,-0.00085964,-0.0 0084589,0.00020686,0.00008934,0.00004050,0.00003834,0.00005030,0.00007 921,0.26982188,-0.00116162,0.00126416,0.00146407,0.00075814,0.00320997 ,-0.01005150,0.00241768,-0.00490367,-0.00772417,-0.00010870,0.00299396 ,0.00219603,0.00056234,-0.00233877,0.00197344,-0.05600858,0.07466957,0 .04893677,0.00871291,-0.00210293,-0.00798767,-0.04499061,-0.07620235,0 .03847975,0.00879063,0.00255517,-0.00749912,0.09577424,-0.16073922,0.0 5739566,0.00720394,-0.02059342,0.03103869,0.01865874,-0.06560672,-0.13 243232,-0.00115763,-0.00127086,-0.00029193,-0.00909139,0.01360748,0.00 469938,-0.00232446,-0.00114426,-0.00128773,-0.00098379,0.00029170,-0.0 0078562,-0.00643535,-0.00410566,0.00667574,-0.00150059,0.00076348,-0.0 0069098,0.00062582,-0.00044349,0.00041650,0.01445423,0.75974314,0.0011 1166,0.00026801,-0.00127662,-0.00116047,-0.00232767,0.00458483,0.00054 854,0.00204844,0.00606488,0.00010800,-0.00112739,-0.00142491,-0.000135 87,0.00137281,-0.00098852,0.04237092,-0.04737232,-0.04274277,-0.005456 37,0.00126750,0.00473726,0.02643907,0.04144964,-0.02580433,-0.00433823 ,-0.00120776,0.00391783,-0.14850376,0.17122409,-0.29359521,-0.00273580 ,0.01103080,-0.00633792,-0.02056400,-0.04133244,0.03823267,-0.00172914 ,-0.00101072,-0.00251880,-0.02246720,0.00272973,-0.04064729,0.00136678 ,0.00034875,0.00008616,-0.00201830,-0.00104040,-0.00117122,0.00351926, 0.00218395,-0.00568346,0.00094575,-0.00059755,0.00060329,-0.00027360,0 .00032387,-0.00013707,0.23377083,0.00692538,0.65645225,-0.00014840,-0. 00059135,-0.00048149,0.00063144,0.00084020,0.00034183,0.00044658,0.000 45799,0.00039204,-0.00012271,-0.00025619,-0.00040615,-0.00006480,-0.00 030691,-0.00003744,-0.00252049,0.00319826,0.00178034,0.00038830,-0.000 06818,-0.00041051,-0.00211274,-0.00279611,0.00136179,0.00027349,0.0000 7758,-0.00031892,-0.00038407,-0.00151166,-0.02027917,-0.00116887,0.000 48421,0.00082764,0.00514133,0.00001504,-0.00497399,-0.00029453,-0.0001 1958,0.00017902,0.00283224,-0.00126997,-0.00322049,0.00050574,0.000335 44,0.00047432,-0.00039026,-0.00014759,-0.00032037,-0.00061746,0.000255 17,0.00037854,-0.00004483,-0.00002129,-0.00006829,0.00005207,-0.000086 64,0.00003049,-0.08970158,-0.06549530,-0.08350174,0.08381551,-0.000118 70,-0.00036784,0.00005871,0.00037960,-0.00009636,0.00024117,0.00034845 ,0.00106235,0.00018066,-0.00010518,-0.00062664,-0.00038434,-0.00009374 ,0.00010461,-0.00006673,0.00017718,-0.00053419,-0.00015912,-0.00002996 ,0.00003438,-0.00000100,0.00004493,0.00054363,-0.00009137,-0.00010676, -0.00007595,0.00003049,0.00553076,0.00771648,0.00992852,0.00041704,0.0 0018706,0.00032753,0.00013382,-0.00347449,0.00087865,-0.00001298,-0.00 014183,-0.00072029,0.00029233,-0.00092198,0.00162131,-0.00001201,0.000 05587,0.00007352,0.00032022,0.00016844,0.00018949,0.00004149,-0.000063 66,0.00005846,0.00001583,-0.00001848,0.00002730,-0.00000197,-0.0000033 4,-0.00000654,-0.06059314,-0.10717502,-0.10381634,0.06692817,0.1326736 3,-0.00012987,-0.00010387,-0.00009954,0.00074692,-0.00046618,0.0006561 6,0.00038872,0.00035623,0.00014803,-0.00028462,-0.00033160,-0.00013132 ,-0.00024317,0.00034339,-0.00021535,0.00147378,-0.00184139,-0.00119195 ,-0.00024468,0.00005422,0.00014257,0.00055916,0.00195904,-0.00067062,- 0.00030325,-0.00013725,0.00009784,-0.02034251,-0.00713624,-0.02641305, 0.00050814,0.00018109,-0.00068879,-0.00281090,0.00064770,0.00262423,0. 00014534,0.00004630,0.00008993,-0.00110444,0.00215142,-0.00053230,-0.0 0020370,-0.00014093,-0.00018400,-0.00029428,-0.00011526,-0.00011914,0. 00032410,0.00000758,-0.00011685,0.00000708,0.00001623,0.00002830,-0.00 002800,0.00003895,-0.00001314,-0.08579472,-0.10132026,-0.19536420,0.10 940014,0.11601975,0.22206078,0.00002604,-0.00006153,0.00058978,-0.0010 0358,-0.00197178,0.00097510,0.00004397,0.00124611,0.00267370,-0.000292 78,-0.00097555,-0.00048151,-0.00067012,0.00172684,-0.00009229,0.008248 07,-0.01573551,-0.00445895,-0.00189591,0.00048352,0.00133815,0.0082655 3,0.01461915,-0.00377283,-0.00231693,-0.00060598,0.00186235,0.00002539 ,0.01792557,0.01065361,0.00426038,-0.00084010,-0.00421381,-0.10905941, -0.05783818,-0.09487718,0.00438540,-0.00037721,-0.00044145,-0.00041564 ,0.00098490,-0.00062347,0.00016382,-0.00010854,0.00001715,0.00005884,- 0.00003627,0.00009141,-0.01450467,-0.00638385,-0.03578605,-0.00004277, 0.00045955,-0.00067827,-0.00172608,0.00161028,-0.00108844,-0.07568938, 0.03029861,-0.01460611,0.00452705,-0.01350842,-0.00256664,0.27131326,0 .00110486,0.00132314,-0.00140577,-0.00230029,-0.00512693,0.00758391,-0 .00083799,0.00303102,0.01011307,-0.00049766,-0.00233278,-0.00200986,-0 .00000642,0.00306736,-0.00213029,0.04717467,-0.07402853,-0.03939926,-0 .00885715,0.00216320,0.00751498,0.05326715,0.07684011,-0.04721049,-0.0 0863089,-0.00249266,0.00794099,-0.01623434,-0.06835743,0.13115373,0.00 135835,-0.00128109,0.00018029,-0.09189688,-0.16185113,-0.05821630,-0.0 0639480,-0.02016399,-0.03128472,0.00649186,-0.00374024,-0.00666980,0.0 0146749,0.00078583,0.00069339,-0.00060603,-0.00045108,-0.00041841,0.00 857114,0.01380092,-0.00494741,0.00233726,-0.00107367,0.00125006,0.0009 5251,0.00034513,0.00077544,-0.02047703,-0.38381778,-0.06511129,0.00006 166,-0.02856277,-0.01033555,-0.03336329,0.75834932,0.00113677,-0.00019 368,-0.00130271,0.00058158,-0.00220698,0.00615402,-0.00124715,0.002266 47,0.00477953,-0.00010121,-0.00139739,-0.00104190,0.00007277,0.0012013 4,-0.00144102,0.02846548,-0.04136812,-0.02707420,-0.00451308,0.0010453 5,0.00405287,0.04170794,0.05055622,-0.04273162,-0.00555033,-0.00154970 ,0.00484362,-0.02209016,0.03898778,0.04096660,-0.00173946,0.00097581,- 0.00249969,-0.14461113,-0.17361984,-0.29718590,-0.00249639,-0.01133188 ,-0.00700731,0.00368660,-0.00204427,-0.00582526,0.00095040,0.00062982, 0.00062348,-0.00027290,-0.00033699,-0.00014887,-0.02223336,-0.00256489 ,-0.04075950,0.00141400,-0.00032359,0.00010133,-0.00203400,0.00100132, -0.00114335,-0.01695342,0.06006746,-0.09727788,-0.00194982,-0.02429788 ,-0.00024879,0.23344722,0.00194600,0.65628103,-0.00017075,0.00060521,- 0.00046994,0.00047225,-0.00048331,0.00039029,0.00066887,-0.00082166,0. 00033638,-0.00007712,0.00030175,-0.00003481,-0.00013443,0.00027841,-0. 00041419,-0.00219486,0.00268738,0.00140050,0.00027196,-0.00006178,-0.0 0031864,-0.00241114,-0.00328189,0.00172222,0.00038449,0.00008531,-0.00 040902,0.00513505,0.00033074,-0.00493993,-0.00029830,0.00011216,0.0001 5849,-0.00026595,0.00158197,-0.01994296,-0.00113924,-0.00053878,0.0008 2867,-0.00060685,-0.00027801,0.00037600,-0.00004507,0.00002152,-0.0000 6703,0.00004928,0.00008776,0.00003172,0.00279845,0.00143459,-0.0031465 3,0.00051533,-0.00032866,0.00047124,-0.00038486,0.00013565,-0.00031260 ,0.00407557,0.00099941,-0.00269069,-0.00104358,-0.00004680,0.00079791, -0.09369928,0.06731722,-0.08567080,0.08809963,0.00012687,-0.00034590,- 0.00007755,-0.00037319,0.00104478,-0.00015431,-0.00036725,-0.00013754, -0.00024285,0.00009177,0.00012134,0.00007083,0.00012502,-0.00062594,0. 00036405,-0.00014031,0.00065498,0.00015478,0.00012247,-0.00007602,-0.0 0004317,-0.00025787,-0.00067457,0.00022286,0.00004465,0.00003900,-0.00 001346,0.00017793,-0.00344142,-0.00112938,0.00000594,-0.00014853,0.000 72178,-0.00545499,0.00763910,-0.01001377,-0.00046671,0.00016483,-0.000 28849,-0.00006344,-0.00007271,-0.00004594,-0.00001679,-0.00001759,-0.0 0003013,0.00000402,-0.00000002,0.00000770,-0.00016017,-0.00082614,-0.0 0172541,0.00002950,0.00004510,-0.00005514,-0.00033264,0.00016397,-0.00 019490,0.01457436,-0.02865468,0.02377108,0.00001677,-0.00048390,0.0001 0683,0.06245177,-0.10642611,0.10255743,-0.07013790,0.13205798,-0.00013 101,0.00009541,-0.00009909,0.00039415,-0.00032933,0.00013996,0.0007259 1,0.00047692,0.00065943,-0.00023096,-0.00034552,-0.00021957,-0.0002930 6,0.00031465,-0.00012023,0.00061894,-0.00192035,-0.00069928,-0.0003056 3,0.00012498,0.00009935,0.00141157,0.00189530,-0.00115907,-0.00024225, -0.00006342,0.00014164,-0.00278818,-0.00083091,0.00259735,0.00014690,- 0.00004552,0.00010059,-0.02064954,0.00703879,-0.02645816,0.00050614,-0 .00015182,-0.00069679,0.00032316,0.00000323,-0.00011776,0.00000735,-0. 00001672,0.00002757,-0.00002672,-0.00003965,-0.00001367,-0.00104154,-0 .00218987,-0.00059258,-0.00020803,0.00013846,-0.00018320,-0.00030259,0 .00011029,-0.00012020,-0.00265780,0.00980137,0.00029280,0.00080173,-0. 00009197,0.00014138,-0.08796124,0.09998835,-0.19211269,0.11190321,-0.1 1396283,0.21839242||0.00000198,-0.00000739,-0.00001488,-0.00000901,-0. 00001228,-0.00000441,0.00000044,-0.00001955,-0.00000558,-0.00000218,-0 .00000008,0.00000486,-0.00000060,-0.00000063,0.00000682,-0.00003106,-0 .00000756,0.00004595,0.00001267,-0.00000823,-0.00002182,-0.00000040,0. 00008560,0.00002830,0.00001034,-0.00002917,0.00000585,0.00007672,-0.00 006231,0.00005164,0.00001307,-0.00000064,0.00002573,0.00006056,0.00001 796,0.00001820,0.00002769,0.00000699,0.00003605,-0.00003062,-0.0000039 6,-0.00000077,-0.00000216,0.00000327,0.00000095,-0.00000906,-0.0000007 6,-0.00000117,-0.00003954,0.00001755,-0.00000394,-0.00000264,-0.000009 30,-0.00000368,-0.00001015,0.00000884,-0.00000525,-0.00003672,0.000037 36,-0.00008716,-0.00000476,-0.00000063,-0.00000215,-0.00002668,-0.0000 1988,-0.00006813,0.00000210,0.00000481,-0.00000543|||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:57:39 2015.