Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6068. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.2843 -1.66922 0.33036 C -1.75807 -1.66922 0.33036 C -2.62857 0.73891 0.33036 C -3.80204 -0.23698 0.33114 H -3.65759 -2.21592 -0.57284 H -4.43974 -0.05476 -0.57114 H -3.00966 1.79316 0.33039 H -1.37699 -2.72348 0.33036 C -1.77664 0.49516 1.57301 H -0.92025 1.21658 1.58586 H -2.3906 0.68592 2.48988 C -1.25945 -0.93728 1.57333 H -0.13974 -0.94523 1.58725 H -1.61077 -1.47612 2.48997 C -1.18717 -1.32243 -2.40133 C -0.64464 -0.69727 -1.29766 C -1.1517 0.65908 -1.29829 C -1.9707 0.7729 -2.40275 O -2.00857 -0.43572 -3.09889 H 0.03138 -1.11934 -0.56024 H -0.91875 1.422 -0.56172 O -0.94341 -2.68081 -2.77588 O -2.67792 1.95737 -2.77929 Add virtual bond connecting atoms C16 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H20 and C2 Dist= 3.92D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.08D+00. Add virtual bond connecting atoms H21 and C3 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1988 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.0731 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,21) 2.0459 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(13,20) 2.1613 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3796 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3955 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.43 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.448 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0858 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3797 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0857 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3953 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.0686 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.4224 calculate D2E/DX2 analytically ! ! A7 A(1,2,20) 149.6759 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 104.0977 calculate D2E/DX2 analytically ! ! A10 A(8,2,20) 87.4795 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 103.0365 calculate D2E/DX2 analytically ! ! A12 A(12,2,20) 86.5982 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 119.5591 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 148.8987 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 109.8724 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 105.2097 calculate D2E/DX2 analytically ! ! A19 A(7,3,21) 88.2878 calculate D2E/DX2 analytically ! ! A20 A(9,3,17) 102.8401 calculate D2E/DX2 analytically ! ! A21 A(9,3,21) 86.6656 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 109.8738 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 109.8743 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A37 A(12,13,20) 93.8642 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 110.0851 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 124.9575 calculate D2E/DX2 analytically ! ! A40 A(19,15,22) 124.9575 calculate D2E/DX2 analytically ! ! A41 A(2,16,15) 101.121 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 103.7126 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 106.6433 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 127.7352 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 125.6215 calculate D2E/DX2 analytically ! ! A46 A(3,17,16) 105.5891 calculate D2E/DX2 analytically ! ! A47 A(3,17,18) 101.0189 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 106.588 calculate D2E/DX2 analytically ! ! A49 A(16,17,21) 125.6441 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 127.768 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 110.1235 calculate D2E/DX2 analytically ! ! A52 A(17,18,23) 124.9383 calculate D2E/DX2 analytically ! ! A53 A(19,18,23) 124.9383 calculate D2E/DX2 analytically ! ! A54 A(15,19,18) 106.5602 calculate D2E/DX2 analytically ! ! A55 A(2,20,13) 61.7171 calculate D2E/DX2 analytically ! ! A56 A(13,20,16) 126.4555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -59.1932 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -58.3388 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -179.3064 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 62.024 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) 62.8785 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -59.5342 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D17 D(8,2,12,13) 58.7535 calculate D2E/DX2 analytically ! ! D18 D(8,2,12,14) -58.8066 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 69.5144 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -51.7065 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -169.2666 calculate D2E/DX2 analytically ! ! D22 D(20,2,12,9) 93.8925 calculate D2E/DX2 analytically ! ! D23 D(20,2,12,13) -27.3283 calculate D2E/DX2 analytically ! ! D24 D(20,2,12,14) -144.8884 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -54.5354 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 55.8554 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,15) 69.1018 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,17) 179.4927 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,15) -176.1936 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,17) -65.8028 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,13) 137.8866 calculate D2E/DX2 analytically ! ! D32 D(8,2,20,13) -95.3374 calculate D2E/DX2 analytically ! ! D33 D(12,2,20,13) 14.7533 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,6) 179.24 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,1) 58.2538 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,6) -62.9649 calculate D2E/DX2 analytically ! ! D40 D(21,3,4,1) 57.4429 calculate D2E/DX2 analytically ! ! D41 D(21,3,4,6) -63.7758 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,12) 59.4837 calculate D2E/DX2 analytically ! ! D45 D(7,3,9,10) -58.8097 calculate D2E/DX2 analytically ! ! D46 D(7,3,9,11) 58.7523 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,12) 179.973 calculate D2E/DX2 analytically ! ! D48 D(17,3,9,10) 52.8138 calculate D2E/DX2 analytically ! ! D49 D(17,3,9,11) 170.3757 calculate D2E/DX2 analytically ! ! D50 D(17,3,9,12) -68.4036 calculate D2E/DX2 analytically ! ! D51 D(21,3,9,10) 28.159 calculate D2E/DX2 analytically ! ! D52 D(21,3,9,11) 145.7209 calculate D2E/DX2 analytically ! ! D53 D(21,3,9,12) -93.0584 calculate D2E/DX2 analytically ! ! D54 D(4,3,17,16) -56.5142 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) 54.358 calculate D2E/DX2 analytically ! ! D56 D(7,3,17,16) 179.4853 calculate D2E/DX2 analytically ! ! D57 D(7,3,17,18) -69.6425 calculate D2E/DX2 analytically ! ! D58 D(9,3,17,16) 64.4441 calculate D2E/DX2 analytically ! ! D59 D(9,3,17,18) 175.3163 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,2) 0.0447 calculate D2E/DX2 analytically ! ! D61 D(3,9,12,13) 120.794 calculate D2E/DX2 analytically ! ! D62 D(3,9,12,14) -120.7038 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,2) -120.7007 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,2) 120.7943 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D68 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D69 D(2,12,13,20) 26.1403 calculate D2E/DX2 analytically ! ! D70 D(9,12,13,20) -94.8484 calculate D2E/DX2 analytically ! ! D71 D(14,12,13,20) 144.9532 calculate D2E/DX2 analytically ! ! D72 D(12,13,20,2) -20.3194 calculate D2E/DX2 analytically ! ! D73 D(12,13,20,16) 32.8997 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,2) 108.1241 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,17) 0.0097 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,20) -179.9973 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,2) -71.8759 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,17) -179.9903 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,20) 0.0027 calculate D2E/DX2 analytically ! ! D80 D(16,15,19,18) -0.0117 calculate D2E/DX2 analytically ! ! D81 D(22,15,19,18) 179.9883 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,3) 0.5937 calculate D2E/DX2 analytically ! ! D83 D(2,16,17,18) -106.2738 calculate D2E/DX2 analytically ! ! D84 D(2,16,17,21) 73.7303 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,3) 106.8637 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,18) -0.0039 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,21) -179.9997 calculate D2E/DX2 analytically ! ! D88 D(20,16,17,3) -73.1295 calculate D2E/DX2 analytically ! ! D89 D(20,16,17,18) -179.997 calculate D2E/DX2 analytically ! ! D90 D(20,16,17,21) 0.0071 calculate D2E/DX2 analytically ! ! D91 D(15,16,20,13) -133.3434 calculate D2E/DX2 analytically ! ! D92 D(17,16,20,13) 46.6483 calculate D2E/DX2 analytically ! ! D93 D(3,17,18,19) -110.1045 calculate D2E/DX2 analytically ! ! D94 D(3,17,18,23) 69.8955 calculate D2E/DX2 analytically ! ! D95 D(16,17,18,19) -0.0034 calculate D2E/DX2 analytically ! ! D96 D(16,17,18,23) 179.9966 calculate D2E/DX2 analytically ! ! D97 D(21,17,18,19) 179.9924 calculate D2E/DX2 analytically ! ! D98 D(21,17,18,23) -0.0076 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 0.0092 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) -179.9908 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 6 0 -3.284299 -1.669225 0.330358 2 6 0 -1.758066 -1.669225 0.330358 3 6 0 -2.628572 0.738906 0.330358 4 6 0 -3.802037 -0.236983 0.331139 5 1 0 -3.657591 -2.215922 -0.572845 6 1 0 -4.439744 -0.054761 -0.571145 7 1 0 -3.009660 1.793161 0.330390 8 1 0 -1.376990 -2.723476 0.330360 9 6 0 -1.776641 0.495162 1.573006 10 1 0 -0.920248 1.216575 1.585862 11 1 0 -2.390603 0.685922 2.489876 12 6 0 -1.259450 -0.937280 1.573333 13 1 0 -0.139740 -0.945231 1.587248 14 1 0 -1.610773 -1.476118 2.489970 15 6 0 -1.187165 -1.322435 -2.401326 16 6 0 -0.644644 -0.697268 -1.297658 17 6 0 -1.151702 0.659081 -1.298287 18 6 0 -1.970696 0.772904 -2.402754 19 8 0 -2.008567 -0.435723 -3.098892 20 1 0 0.031381 -1.119342 -0.560239 21 1 0 -0.918746 1.421995 -0.561717 22 8 0 -0.943408 -2.680813 -2.775880 23 8 0 -2.677918 1.957369 -2.779291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 C 2.915781 2.495815 1.526228 2.486061 3.936067 10 H 3.936098 3.256696 2.173207 3.462928 4.892351 11 H 3.317970 3.257351 2.173236 2.739351 4.405249 12 C 2.486110 1.526220 2.495813 2.915169 3.462959 13 H 3.462974 2.173228 3.257357 3.935968 4.319251 14 H 2.738960 2.173226 3.256712 3.316270 3.757341 15 C 3.461261 2.812168 3.713337 3.934733 3.200728 16 C 3.250064 2.198828 2.940919 3.582453 3.451016 17 C 3.552669 2.905369 2.200000 3.237627 3.882188 18 C 3.893513 3.671390 2.811380 3.442071 3.889378 19 O 3.861188 3.652949 3.677488 3.875712 3.502756 20 H 3.476962 2.073078 3.364758 4.033386 3.848527 21 H 3.993404 3.325041 2.045950 3.444236 4.553661 22 O 4.018929 3.366852 4.917618 4.878281 3.526510 23 O 4.815578 4.865000 3.340210 3.969080 4.821257 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 C 3.462935 2.179273 3.473258 0.000000 10 H 4.319239 2.504856 4.160397 1.119826 0.000000 11 H 3.757318 2.504514 4.161119 1.119817 1.805762 12 C 3.935975 3.473248 2.179287 1.522950 2.180437 13 H 4.893019 4.161120 2.504538 2.180454 2.298391 14 H 4.403834 4.160391 2.504890 2.180431 2.923154 15 C 3.941551 4.526665 3.075883 4.409813 4.734499 16 C 3.917068 3.800800 2.700424 3.308175 3.471807 17 C 3.442313 2.718590 3.760975 2.943084 2.946640 18 C 3.183711 3.096845 4.477396 3.990171 4.148415 19 O 3.527784 4.210711 4.170428 4.769379 5.085416 20 H 4.596130 4.303931 2.312989 3.228978 3.311775 21 H 3.818156 2.303375 4.265058 2.480332 2.157382 22 O 4.897078 5.825355 3.136645 5.449212 5.849356 23 O 3.468228 3.131635 5.768245 4.678979 4.763690 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 C 5.422694 3.993931 4.141027 4.912009 0.000000 16 C 4.393973 2.945875 2.939234 3.985742 1.379582 17 C 3.985696 3.287275 3.453143 4.372724 2.268118 18 C 4.911387 4.386328 4.714288 5.396887 2.237044 19 O 5.713000 4.758406 5.070703 5.698775 1.395549 20 H 4.292806 2.500304 2.161318 3.482489 2.217139 21 H 3.467043 3.200109 3.290693 4.265062 3.314831 22 O 6.415408 4.696323 4.763929 5.442963 1.430000 23 O 5.428006 5.416307 5.825298 6.379086 3.622473 16 17 18 19 20 16 C 0.000000 17 C 1.448030 0.000000 18 C 2.267390 1.379693 0.000000 19 O 2.274453 2.274861 1.395286 0.000000 20 H 1.085791 2.259910 3.314177 3.327685 0.000000 21 H 2.260092 1.085745 2.217506 3.328075 2.713142 22 O 2.491757 3.658081 3.622527 2.505859 2.880533 23 O 3.657395 2.491638 1.430000 2.505407 4.661614 21 22 23 21 H 0.000000 22 O 4.662206 0.000000 23 O 2.880789 4.951895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363577 -0.756363 1.580077 2 6 0 1.179075 -1.291833 0.162820 3 6 0 1.241476 1.267768 0.125065 4 6 0 1.401465 0.765947 1.557531 5 1 0 0.521991 -1.113699 2.226641 6 1 0 0.579792 1.183677 2.193412 7 1 0 1.268825 2.388330 0.108523 8 1 0 1.151761 -2.412389 0.179368 9 6 0 2.376161 0.708453 -0.728768 10 1 0 2.272562 1.082955 -1.779019 11 1 0 3.356988 1.078624 -0.335142 12 6 0 2.339441 -0.813880 -0.705776 13 1 0 2.218035 -1.214528 -1.744405 14 1 0 3.301264 -1.218807 -0.299662 15 6 0 -1.607323 -1.096601 -0.163001 16 6 0 -0.588628 -0.730388 -1.018218 17 6 0 -0.552080 0.717170 -1.023847 18 6 0 -1.551290 1.139726 -0.171450 19 8 0 -2.216137 0.039718 0.371491 20 1 0 0.069050 -1.381802 -1.585723 21 1 0 0.137240 1.330463 -1.596168 22 8 0 -1.984377 -2.443941 0.132639 23 8 0 -1.860579 2.506371 0.114068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1212735 0.7949895 0.5993079 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 457.6513616530 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) = 0.258037417297 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0056 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=1.20D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=4.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.39D-04 Max=1.33D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.96D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.49D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.67D-06 Max=5.57D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=9.17D-07 Max=1.29D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=1.76D-07 Max=2.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 37 RMS=4.14D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.55D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.57914 -1.42945 -1.29867 -1.28458 -1.23615 Alpha occ. eigenvalues -- -1.16163 -1.15009 -1.02548 -0.86945 -0.86548 Alpha occ. eigenvalues -- -0.84874 -0.81903 -0.68825 -0.66400 -0.64670 Alpha occ. eigenvalues -- -0.63925 -0.61197 -0.60765 -0.56164 -0.55741 Alpha occ. eigenvalues -- -0.55037 -0.53808 -0.52026 -0.51304 -0.48276 Alpha occ. eigenvalues -- -0.47544 -0.47504 -0.45774 -0.44179 -0.42436 Alpha occ. eigenvalues -- -0.42391 -0.41872 -0.36783 -0.35735 Alpha virt. eigenvalues -- -0.09761 -0.05710 -0.02194 0.01847 0.02788 Alpha virt. eigenvalues -- 0.03980 0.07958 0.10039 0.10278 0.10452 Alpha virt. eigenvalues -- 0.10665 0.10803 0.12023 0.12311 0.12603 Alpha virt. eigenvalues -- 0.12838 0.13058 0.13419 0.13740 0.13915 Alpha virt. eigenvalues -- 0.14608 0.15096 0.15167 0.15722 0.15945 Alpha virt. eigenvalues -- 0.17706 0.18166 0.18722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121313 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116770 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854883 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854370 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866922 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912165 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887328 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163607 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.912261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887298 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.710584 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.170286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.173612 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.710790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.148560 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.799853 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.798624 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.319606 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.320762 Mulliken charges: 1 1 C -0.117176 2 C -0.123026 3 C -0.121313 4 C -0.116770 5 H 0.145117 6 H 0.145630 7 H 0.134075 8 H 0.133078 9 C -0.164279 10 H 0.087835 11 H 0.112672 12 C -0.163607 13 H 0.087739 14 H 0.112702 15 C 0.289416 16 C -0.170286 17 C -0.173612 18 C 0.289210 19 O -0.148560 20 H 0.200147 21 H 0.201376 22 O -0.319606 23 O -0.320762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027942 2 C 0.010052 3 C 0.012762 4 C 0.028860 9 C 0.036228 12 C 0.036833 15 C 0.289416 16 C 0.029862 17 C 0.027764 18 C 0.289210 19 O -0.148560 22 O -0.319606 23 O -0.320762 APT charges: 1 1 C -0.117176 2 C -0.123026 3 C -0.121313 4 C -0.116770 5 H 0.145117 6 H 0.145630 7 H 0.134075 8 H 0.133078 9 C -0.164279 10 H 0.087835 11 H 0.112672 12 C -0.163607 13 H 0.087739 14 H 0.112702 15 C 0.289416 16 C -0.170286 17 C -0.173612 18 C 0.289210 19 O -0.148560 20 H 0.200147 21 H 0.201376 22 O -0.319606 23 O -0.320762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027942 2 C 0.010052 3 C 0.012762 4 C 0.028860 9 C 0.036228 12 C 0.036833 15 C 0.289416 16 C 0.029862 17 C 0.027764 18 C 0.289210 19 O -0.148560 22 O -0.319606 23 O -0.320762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7575 Y= -0.1156 Z= -1.9793 Tot= 6.0893 N-N= 4.576513616530D+02 E-N=-8.186180263829D+02 KE=-4.618567390744D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.740 2.436 151.730 26.010 -0.276 93.863 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.081384395 0.111600889 -0.069528556 2 6 -0.103205821 -0.042919196 0.083866060 3 6 -0.107186006 -0.034554368 0.084492062 4 6 0.133791000 -0.033765717 -0.069653238 5 1 -0.013225657 -0.013976197 0.026871708 6 1 -0.019088312 0.002285213 0.026858292 7 1 0.011774785 -0.005133453 -0.018162843 8 1 0.005639852 0.011333429 -0.017728685 9 6 0.006496175 -0.002050483 -0.026835811 10 1 0.000647192 0.000404345 0.001679318 11 1 -0.001826768 0.000902968 -0.001160069 12 6 0.003777561 0.005763868 -0.027139463 13 1 0.000730805 0.000115802 0.001638203 14 1 -0.000842074 -0.001869009 -0.001178701 15 6 0.027452931 -0.260421284 -0.107317322 16 6 0.005375815 0.062519613 0.091672175 17 6 0.045782358 -0.041904398 0.089605759 18 6 -0.149696844 0.214755527 -0.107281815 19 8 -0.023348734 -0.008989175 -0.036993398 20 1 0.021166502 0.001998180 -0.008485979 21 1 0.018186733 0.012542432 -0.008968135 22 8 -0.053931595 0.230171396 0.046777078 23 8 0.110145708 -0.208810383 0.046973360 ------------------------------------------------------------------- Cartesian Forces: Max 0.260421284 RMS 0.075692731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.240088525 RMS 0.030294749 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 --- -0.07599 0.00146 0.00296 0.00417 0.00716 Eigenvalues --- 0.00792 0.00943 0.01059 0.01224 0.01409 Eigenvalues --- 0.01469 0.01677 0.01692 0.01958 0.02098 Eigenvalues --- 0.02670 0.02756 0.03091 0.03150 0.03353 Eigenvalues --- 0.03414 0.03649 0.03732 0.03848 0.03934 Eigenvalues --- 0.04128 0.04857 0.05150 0.05660 0.06095 Eigenvalues --- 0.06767 0.07150 0.07640 0.07878 0.09691 Eigenvalues --- 0.10392 0.12463 0.12580 0.14235 0.17555 Eigenvalues --- 0.20589 0.20855 0.22589 0.23575 0.24598 Eigenvalues --- 0.27182 0.27960 0.30901 0.31648 0.32079 Eigenvalues --- 0.32250 0.32406 0.33022 0.33274 0.33906 Eigenvalues --- 0.35549 0.35906 0.36591 0.40378 0.44861 Eigenvalues --- 0.48605 0.57507 0.81181 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 R8 1 -0.52697 -0.48856 -0.22558 0.19520 0.19388 R1 R7 D88 R23 D92 1 0.19059 -0.17717 -0.16584 0.14484 0.13985 RFO step: Lambda0=7.162708998D-03 Lambda=-3.16810242D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02834905 RMS(Int)= 0.00041385 Iteration 2 RMS(Cart)= 0.00060767 RMS(Int)= 0.00007092 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00007092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.09092 0.00000 -0.03816 -0.03811 2.84605 R2 2.87795 -0.06693 0.00000 -0.06480 -0.06462 2.81334 R3 2.11616 -0.01044 0.00000 -0.00472 -0.00472 2.11143 R4 2.11840 -0.00874 0.00000 -0.00433 -0.00433 2.11407 R5 2.88414 -0.01745 0.00000 -0.00735 -0.00749 2.87665 R6 4.15518 -0.00782 0.00000 -0.06892 -0.06902 4.08616 R7 3.91755 0.00484 0.00000 -0.01644 -0.01641 3.90114 R8 2.88416 -0.09083 0.00000 -0.03765 -0.03757 2.84658 R9 2.11842 -0.00883 0.00000 -0.00433 -0.00433 2.11408 R10 2.88415 -0.02058 0.00000 -0.00899 -0.00902 2.87514 R11 4.15740 -0.00884 0.00000 -0.07447 -0.07456 4.08284 R12 3.86628 0.00789 0.00000 -0.00682 -0.00678 3.85951 R13 2.11615 -0.01040 0.00000 -0.00475 -0.00475 2.11140 R14 2.11617 0.00077 0.00000 0.00047 0.00047 2.11663 R15 2.11615 0.00021 0.00000 0.00057 0.00057 2.11672 R16 2.87796 -0.00777 0.00000 -0.00183 -0.00194 2.87602 R17 2.11616 0.00255 0.00000 0.00187 0.00184 2.11800 R18 2.11615 0.00020 0.00000 0.00043 0.00043 2.11658 R19 4.08430 -0.00314 0.00000 -0.00232 -0.00223 4.08207 R20 2.60703 0.09572 0.00000 0.04347 0.04348 2.65052 R21 2.63721 0.00807 0.00000 0.00401 0.00394 2.64115 R22 2.70231 -0.24009 0.00000 -0.17431 -0.17431 2.52800 R23 2.73638 -0.02549 0.00000 -0.00224 -0.00223 2.73415 R24 2.05185 0.00595 0.00000 0.00299 0.00307 2.05492 R25 2.60724 0.09553 0.00000 0.04349 0.04352 2.65076 R26 2.05176 0.00799 0.00000 0.00388 0.00395 2.05571 R27 2.63671 0.00836 0.00000 0.00395 0.00389 2.64060 R28 2.70231 -0.23980 0.00000 -0.17425 -0.17425 2.52806 A1 1.91767 0.01513 0.00000 0.01236 0.01238 1.93005 A2 1.91065 0.01342 0.00000 0.01289 0.01268 1.92333 A3 1.92433 -0.00328 0.00000 0.00628 0.00599 1.93032 A4 1.91765 0.01114 0.00000 0.00823 0.00819 1.92584 A5 1.90361 0.00938 0.00000 0.00923 0.00919 1.91280 A6 2.10177 -0.01953 0.00000 -0.02503 -0.02498 2.07679 A7 2.61234 -0.01742 0.00000 -0.01719 -0.01720 2.59513 A8 1.91767 0.00121 0.00000 0.00046 0.00038 1.91805 A9 1.81685 -0.00238 0.00000 0.00448 0.00443 1.82128 A10 1.52681 -0.00407 0.00000 -0.00201 -0.00204 1.52477 A11 1.79833 0.00007 0.00000 0.00314 0.00318 1.80150 A12 1.51142 -0.00022 0.00000 0.00143 0.00148 1.51291 A13 1.91767 0.01082 0.00000 0.00773 0.00771 1.92538 A14 1.90355 0.00941 0.00000 0.00854 0.00849 1.91204 A15 2.08670 -0.01914 0.00000 -0.02312 -0.02306 2.06364 A16 2.59877 -0.01640 0.00000 -0.01442 -0.01453 2.58424 A17 1.91763 0.00101 0.00000 0.00029 0.00022 1.91785 A18 1.83626 -0.00289 0.00000 0.00262 0.00256 1.83882 A19 1.54091 -0.00422 0.00000 -0.00249 -0.00249 1.53842 A20 1.79490 0.00068 0.00000 0.00441 0.00444 1.79934 A21 1.51260 -0.00079 0.00000 0.00021 0.00036 1.51296 A22 1.91766 0.01526 0.00000 0.01227 0.01231 1.92996 A23 1.92433 -0.00311 0.00000 0.00686 0.00656 1.93089 A24 1.91069 0.01351 0.00000 0.01305 0.01281 1.92351 A25 1.91065 0.00284 0.00000 0.00206 0.00209 1.91274 A26 1.91069 -0.00106 0.00000 -0.00063 -0.00060 1.91010 A27 1.91766 -0.00405 0.00000 -0.00242 -0.00255 1.91511 A28 1.87565 -0.00082 0.00000 -0.00056 -0.00058 1.87507 A29 1.92434 0.00612 0.00000 0.00373 0.00380 1.92813 A30 1.92436 -0.00294 0.00000 -0.00211 -0.00211 1.92225 A31 1.91767 -0.00538 0.00000 -0.00361 -0.00368 1.91399 A32 1.91068 0.00527 0.00000 0.00468 0.00465 1.91533 A33 1.91069 -0.00129 0.00000 -0.00107 -0.00106 1.90962 A34 1.92436 0.00492 0.00000 0.00195 0.00203 1.92639 A35 1.92433 -0.00222 0.00000 -0.00193 -0.00194 1.92240 A36 1.87561 -0.00115 0.00000 0.00011 0.00011 1.87572 A37 1.63824 -0.00272 0.00000 -0.00692 -0.00690 1.63134 A38 1.92135 0.01215 0.00000 0.00137 0.00139 1.92274 A39 2.18092 0.02203 0.00000 0.02948 0.02947 2.21039 A40 2.18092 -0.03418 0.00000 -0.03085 -0.03086 2.15006 A41 1.76489 0.00079 0.00000 -0.00948 -0.00951 1.75538 A42 1.81013 -0.00174 0.00000 0.00239 0.00235 1.81247 A43 1.86128 -0.00670 0.00000 -0.00262 -0.00261 1.85867 A44 2.22940 0.00048 0.00000 -0.00375 -0.00376 2.22564 A45 2.19251 0.00622 0.00000 0.00637 0.00621 2.19872 A46 1.84288 -0.00237 0.00000 0.00130 0.00126 1.84413 A47 1.76311 0.00086 0.00000 -0.01004 -0.01006 1.75306 A48 1.86031 -0.00662 0.00000 -0.00236 -0.00238 1.85794 A49 2.19290 0.00506 0.00000 0.00354 0.00337 2.19627 A50 2.22997 0.00156 0.00000 -0.00118 -0.00129 2.22868 A51 1.92202 0.01210 0.00000 0.00120 0.00124 1.92325 A52 2.18058 0.02216 0.00000 0.02959 0.02957 2.21016 A53 2.18058 -0.03427 0.00000 -0.03079 -0.03081 2.14978 A54 1.85983 -0.01094 0.00000 0.00242 0.00234 1.86217 A55 1.07717 -0.00192 0.00000 0.00313 0.00306 1.08022 A56 2.20706 -0.00765 0.00000 -0.02367 -0.02360 2.18347 D1 3.14105 0.00471 0.00000 0.00207 0.00201 -3.14013 D2 1.03806 -0.00946 0.00000 -0.00929 -0.00944 1.02862 D3 -1.03312 -0.00365 0.00000 -0.00359 -0.00374 -1.03686 D4 -1.01820 -0.00627 0.00000 -0.00995 -0.00998 -1.02818 D5 -1.02650 0.01877 0.00000 0.02587 0.02595 -1.00055 D6 -3.12949 0.00460 0.00000 0.01451 0.01451 -3.11498 D7 1.08252 0.01042 0.00000 0.02021 0.02020 1.10273 D8 1.09744 0.00779 0.00000 0.01385 0.01397 1.11140 D9 0.00091 -0.00024 0.00000 -0.00038 -0.00037 0.00055 D10 2.10837 0.02440 0.00000 0.02815 0.02823 2.13660 D11 -2.10650 -0.02457 0.00000 -0.02839 -0.02846 -2.13495 D12 0.00096 0.00007 0.00000 0.00014 0.00014 0.00110 D13 -1.03907 0.02198 0.00000 0.01986 0.01989 -1.01917 D14 3.12841 0.01594 0.00000 0.01675 0.01675 -3.13802 D15 1.07660 0.01501 0.00000 0.01451 0.01452 1.09112 D16 3.14114 0.00171 0.00000 0.00372 0.00374 -3.13830 D17 1.02544 -0.00433 0.00000 0.00061 0.00059 1.02604 D18 -1.02637 -0.00526 0.00000 -0.00163 -0.00164 -1.02801 D19 1.21325 0.00390 0.00000 -0.00300 -0.00293 1.21033 D20 -0.90245 -0.00214 0.00000 -0.00612 -0.00607 -0.90852 D21 -2.95426 -0.00307 0.00000 -0.00835 -0.00830 -2.96256 D22 1.63873 0.00624 0.00000 0.00538 0.00539 1.64413 D23 -0.47697 0.00020 0.00000 0.00226 0.00225 -0.47472 D24 -2.52878 -0.00073 0.00000 0.00003 0.00002 -2.52876 D25 -0.95182 0.00235 0.00000 0.00463 0.00459 -0.94723 D26 0.97486 -0.00509 0.00000 -0.00062 -0.00067 0.97419 D27 1.20605 0.00180 0.00000 0.00233 0.00228 1.20833 D28 3.13274 -0.00564 0.00000 -0.00292 -0.00299 3.12975 D29 -3.07516 0.00227 0.00000 0.00569 0.00558 -3.06958 D30 -1.14848 -0.00517 0.00000 0.00045 0.00032 -1.14816 D31 2.40657 0.00257 0.00000 0.00390 0.00384 2.41041 D32 -1.66395 -0.00135 0.00000 -0.00217 -0.00208 -1.66603 D33 0.25749 0.00020 0.00000 -0.00165 -0.00164 0.25585 D34 3.14108 -0.00441 0.00000 -0.00093 -0.00087 3.14021 D35 1.02541 -0.01883 0.00000 -0.02549 -0.02557 0.99984 D36 -1.03919 0.00933 0.00000 0.00950 0.00962 -1.02957 D37 3.12833 -0.00508 0.00000 -0.01507 -0.01508 3.11324 D38 1.01672 0.00480 0.00000 0.00649 0.00658 1.02330 D39 -1.09894 -0.00962 0.00000 -0.01807 -0.01812 -1.11707 D40 1.00257 0.00648 0.00000 0.00961 0.00970 1.01227 D41 -1.11310 -0.00793 0.00000 -0.01496 -0.01500 -1.12810 D42 -3.12936 -0.01443 0.00000 -0.01336 -0.01340 3.14043 D43 -1.07751 -0.01438 0.00000 -0.01321 -0.01322 -1.09074 D44 1.03819 -0.02126 0.00000 -0.01776 -0.01781 1.02038 D45 -1.02642 0.00533 0.00000 0.00163 0.00162 -1.02481 D46 1.02542 0.00538 0.00000 0.00178 0.00179 1.02721 D47 3.14112 -0.00149 0.00000 -0.00277 -0.00280 3.13832 D48 0.92177 0.00279 0.00000 0.00682 0.00675 0.92852 D49 2.97362 0.00284 0.00000 0.00697 0.00692 2.98054 D50 -1.19387 -0.00404 0.00000 0.00242 0.00233 -1.19154 D51 0.49147 0.00047 0.00000 -0.00098 -0.00093 0.49054 D52 2.54331 0.00052 0.00000 -0.00082 -0.00075 2.54256 D53 -1.62418 -0.00635 0.00000 -0.00537 -0.00534 -1.62951 D54 -0.98636 0.00527 0.00000 0.00212 0.00222 -0.98414 D55 0.94873 -0.00234 0.00000 -0.00377 -0.00369 0.94503 D56 3.13261 0.00675 0.00000 0.00584 0.00586 3.13846 D57 -1.21549 -0.00086 0.00000 -0.00006 -0.00006 -1.21555 D58 1.12476 0.00645 0.00000 0.00273 0.00281 1.12757 D59 3.05985 -0.00116 0.00000 -0.00317 -0.00310 3.05675 D60 0.00078 -0.00052 0.00000 -0.00159 -0.00158 -0.00080 D61 2.10825 0.00571 0.00000 0.00315 0.00312 2.11138 D62 -2.10668 0.00597 0.00000 0.00330 0.00332 -2.10336 D63 -2.10662 -0.00536 0.00000 -0.00498 -0.00497 -2.11159 D64 0.00085 0.00087 0.00000 -0.00024 -0.00026 0.00059 D65 2.06910 0.00113 0.00000 -0.00009 -0.00007 2.06904 D66 2.10826 -0.00633 0.00000 -0.00529 -0.00530 2.10296 D67 -2.06745 -0.00010 0.00000 -0.00055 -0.00059 -2.06804 D68 0.00080 0.00016 0.00000 -0.00040 -0.00040 0.00040 D69 0.45624 0.00070 0.00000 -0.00412 -0.00409 0.45214 D70 -1.65542 0.00086 0.00000 -0.00389 -0.00382 -1.65924 D71 2.52991 0.00141 0.00000 -0.00275 -0.00271 2.52720 D72 -0.35464 0.00248 0.00000 0.00373 0.00371 -0.35093 D73 0.57421 -0.00362 0.00000 -0.01386 -0.01379 0.56041 D74 1.88712 -0.00380 0.00000 -0.00483 -0.00481 1.88231 D75 0.00017 -0.00016 0.00000 -0.00304 -0.00301 -0.00284 D76 -3.14155 0.00351 0.00000 0.01519 0.01514 -3.12641 D77 -1.25447 -0.00321 0.00000 -0.00395 -0.00393 -1.25840 D78 -3.14142 0.00042 0.00000 -0.00216 -0.00212 3.13964 D79 0.00005 0.00410 0.00000 0.01608 0.01603 0.01607 D80 -0.00020 0.00034 0.00000 0.00521 0.00519 0.00498 D81 3.14139 -0.00025 0.00000 0.00433 0.00434 -3.13746 D82 0.01036 -0.00050 0.00000 -0.00150 -0.00149 0.00887 D83 -1.85483 0.00201 0.00000 0.01004 0.01009 -1.84474 D84 1.28684 0.00716 0.00000 0.03451 0.03456 1.32140 D85 1.86512 -0.00258 0.00000 -0.01189 -0.01193 1.85320 D86 -0.00007 -0.00007 0.00000 -0.00034 -0.00035 -0.00042 D87 -3.14159 0.00508 0.00000 0.02412 0.02413 -3.11746 D88 -1.27635 -0.00616 0.00000 -0.02963 -0.02971 -1.30606 D89 -3.14154 -0.00365 0.00000 -0.01808 -0.01814 3.12351 D90 0.00012 0.00150 0.00000 0.00638 0.00634 0.00646 D91 -2.32728 -0.00046 0.00000 0.00166 0.00154 -2.32574 D92 0.81417 0.00387 0.00000 0.02315 0.02304 0.83721 D93 -1.92169 0.00464 0.00000 0.00683 0.00683 -1.91485 D94 1.21991 0.00418 0.00000 0.00661 0.00660 1.22650 D95 -0.00006 0.00029 0.00000 0.00361 0.00360 0.00354 D96 3.14153 -0.00017 0.00000 0.00338 0.00336 -3.13829 D97 3.14146 -0.00501 0.00000 -0.02154 -0.02148 3.11998 D98 -0.00013 -0.00547 0.00000 -0.02177 -0.02172 -0.02185 D99 0.00016 -0.00039 0.00000 -0.00544 -0.00542 -0.00526 D100 -3.14143 0.00007 0.00000 -0.00521 -0.00520 3.13656 Item Value Threshold Converged? Maximum Force 0.240089 0.000450 NO RMS Force 0.030295 0.000300 NO Maximum Displacement 0.193779 0.001800 NO RMS Displacement 0.028280 0.001200 NO Predicted change in Energy=-1.097494D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255011 -1.641917 0.293522 2 6 0 -1.749446 -1.660636 0.327510 3 6 0 -2.615323 0.735432 0.325117 4 6 0 -3.761164 -0.241846 0.292571 5 1 0 -3.627566 -2.195218 -0.602842 6 1 0 -4.402032 -0.055511 -0.603496 7 1 0 -3.000458 1.785771 0.322832 8 1 0 -1.373495 -2.714292 0.326581 9 6 0 -1.776035 0.494700 1.571099 10 1 0 -0.923081 1.220268 1.595354 11 1 0 -2.400208 0.679936 2.482561 12 6 0 -1.257860 -0.936294 1.572879 13 1 0 -0.137396 -0.945534 1.598700 14 1 0 -1.619690 -1.476439 2.484924 15 6 0 -1.215395 -1.333750 -2.386166 16 6 0 -0.653082 -0.698972 -1.268970 17 6 0 -1.158946 0.656561 -1.268841 18 6 0 -1.999162 0.767138 -2.386626 19 8 0 -2.045581 -0.446779 -3.077152 20 1 0 0.041336 -1.121751 -0.546806 21 1 0 -0.905175 1.431011 -0.548275 22 8 0 -1.015087 -2.599425 -2.770286 23 8 0 -2.676016 1.854825 -2.771968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506065 0.000000 3 C 2.462111 2.547724 0.000000 4 C 1.488754 2.461950 1.506348 0.000000 5 H 1.117322 2.163023 3.236426 2.152969 0.000000 6 H 2.153365 3.237192 2.163387 1.117304 2.275553 7 H 3.437252 3.666440 1.118725 2.165830 4.135022 8 H 2.165914 1.118718 3.666434 3.437311 2.492811 9 C 2.895635 2.488513 1.521456 2.473433 3.922989 10 H 3.914686 3.254215 2.170772 3.448149 4.879739 11 H 3.303571 3.247463 2.168852 2.738236 4.392338 12 C 2.474524 1.522259 2.488833 2.896201 3.454585 13 H 3.450792 2.173936 3.253887 3.915717 4.311587 14 H 2.739325 2.169147 3.247834 3.304019 3.752667 15 C 3.381675 2.784978 3.686783 3.853417 3.121048 16 C 3.178138 2.162304 2.906720 3.508211 3.395590 17 C 3.481015 2.875140 2.160546 3.164914 3.830180 18 C 3.816267 3.650066 2.781045 3.361666 3.822190 19 O 3.775251 3.626688 3.646596 3.786853 3.417882 20 H 3.441312 2.064395 3.356667 3.992216 3.823128 21 H 3.958944 3.322360 2.042364 3.414988 4.534747 22 O 3.914205 3.319178 4.823229 4.741329 3.418514 23 O 4.686114 4.777423 3.293730 3.868459 4.691844 6 7 8 9 10 6 H 0.000000 7 H 2.492552 0.000000 8 H 4.135963 4.785143 0.000000 9 C 3.453615 2.173534 3.465327 0.000000 10 H 4.308788 2.500920 4.158535 1.120075 0.000000 11 H 3.751257 2.499520 4.150081 1.120119 1.805824 12 C 3.924055 3.465387 2.174374 1.521924 2.182508 13 H 4.881488 4.157522 2.504941 2.181782 2.303911 14 H 4.393040 4.150082 2.500267 2.178281 2.923838 15 C 3.868650 4.500725 3.047932 4.395167 4.739299 16 C 3.861543 3.770670 2.669511 3.279004 3.458429 17 C 3.386345 2.683227 3.735512 2.910715 2.928654 18 C 3.103238 3.062902 4.457948 3.973361 4.149632 19 O 3.438738 4.178033 4.144721 4.750292 5.086390 20 H 4.569857 4.296797 2.302333 3.225100 3.317228 21 H 3.800106 2.296713 4.262421 2.475242 2.154038 22 O 4.757926 5.721802 3.119653 5.385190 5.801494 23 O 3.366123 3.112525 5.672248 4.639196 4.748573 11 12 13 14 15 11 H 0.000000 12 C 2.178229 0.000000 13 H 2.922958 1.120799 0.000000 14 H 2.293288 1.120046 1.806778 0.000000 15 C 5.400298 3.979172 4.146318 4.889921 0.000000 16 C 4.362089 2.915164 2.924082 3.953543 1.402593 17 C 3.951493 3.259194 3.439922 4.341973 2.283186 18 C 4.886453 4.373659 4.720406 5.376768 2.242324 19 O 5.683806 4.741615 5.074792 5.672589 1.397636 20 H 4.287689 2.493064 2.160138 3.475082 2.237758 21 H 3.461966 3.198096 3.293471 4.261935 3.334364 22 O 6.345484 4.657040 4.753287 5.407760 1.337761 23 O 5.391336 5.355297 5.778351 6.312532 3.528352 16 17 18 19 20 16 C 0.000000 17 C 1.446848 0.000000 18 C 2.282666 1.402723 0.000000 19 O 2.296122 2.296403 1.397346 0.000000 20 H 1.087418 2.263714 3.334136 3.348650 0.000000 21 H 2.262693 1.087837 2.239881 3.349901 2.722587 22 O 2.448819 3.588380 3.528362 2.406235 2.871134 23 O 3.587916 2.448822 1.337791 2.405820 4.603841 21 22 23 21 H 0.000000 22 O 4.603675 0.000000 23 O 2.874075 4.753843 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289165 -0.736602 1.568208 2 6 0 1.172799 -1.282956 0.169570 3 6 0 1.223958 1.264013 0.134585 4 6 0 1.319524 0.751704 1.547911 5 1 0 0.442214 -1.103967 2.197593 6 1 0 0.489498 1.170894 2.167351 7 1 0 1.245711 2.382482 0.124557 8 1 0 1.148812 -2.401237 0.189630 9 6 0 2.383036 0.716507 -0.684929 10 1 0 2.311952 1.096077 -1.736328 11 1 0 3.349668 1.088550 -0.258463 12 6 0 2.352727 -0.804986 -0.665048 13 1 0 2.266584 -1.207209 -1.707634 14 1 0 3.303709 -1.204077 -0.228172 15 6 0 -1.584900 -1.103793 -0.175537 16 6 0 -0.538326 -0.731626 -1.031948 17 6 0 -0.506310 0.714859 -1.036979 18 6 0 -1.535960 1.137983 -0.183505 19 8 0 -2.201617 0.033170 0.353956 20 1 0 0.116586 -1.387084 -1.601107 21 1 0 0.174565 1.334844 -1.616131 22 8 0 -1.969655 -2.350426 0.120224 23 8 0 -1.866675 2.402269 0.102661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1694040 0.8088600 0.6176952 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 461.5412965559 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000167 0.008179 -0.001648 Ang= -0.96 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) = 0.151518607627 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.071240910 0.096512143 -0.065965779 2 6 -0.086828334 -0.042078623 0.074937337 3 6 -0.094489396 -0.024805234 0.074974600 4 6 0.116356223 -0.028763723 -0.065914224 5 1 -0.013637095 -0.015915685 0.025209076 6 1 -0.020638369 0.003534041 0.025183608 7 1 0.011099584 -0.003176527 -0.017197283 8 1 0.006339811 0.009399404 -0.016761709 9 6 0.007999447 -0.001006102 -0.022206648 10 1 0.000651889 0.000121382 0.001684582 11 1 -0.001609370 0.000989721 -0.000947662 12 6 0.005643139 0.005917486 -0.022963162 13 1 0.000015604 0.000089043 0.001470611 14 1 -0.000563041 -0.001813168 -0.000968798 15 6 0.022481195 -0.198812768 -0.082604476 16 6 -0.005839417 0.053223792 0.078995975 17 6 0.031755797 -0.041987027 0.077422403 18 6 -0.112706385 0.165386969 -0.082585726 19 8 -0.018544817 -0.007104914 -0.028465599 20 1 0.021269697 0.002983744 -0.011168630 21 1 0.018584931 0.011670366 -0.011903018 22 8 -0.039558906 0.169634770 0.034853391 23 8 0.080976902 -0.153999090 0.034921130 ------------------------------------------------------------------- Cartesian Forces: Max 0.198812768 RMS 0.060043617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176424884 RMS 0.023211709 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 --- -0.08263 0.00146 0.00296 0.00417 0.00716 Eigenvalues --- 0.00792 0.00943 0.01049 0.01216 0.01408 Eigenvalues --- 0.01470 0.01666 0.01691 0.01944 0.02092 Eigenvalues --- 0.02617 0.02732 0.03090 0.03140 0.03353 Eigenvalues --- 0.03412 0.03649 0.03715 0.03833 0.03930 Eigenvalues --- 0.04120 0.04840 0.05080 0.05638 0.06070 Eigenvalues --- 0.06766 0.07131 0.07639 0.07813 0.09691 Eigenvalues --- 0.10392 0.12457 0.13527 0.14233 0.18083 Eigenvalues --- 0.20589 0.21685 0.22701 0.23676 0.26565 Eigenvalues --- 0.27934 0.30885 0.31617 0.32009 0.32242 Eigenvalues --- 0.32393 0.32836 0.33244 0.33896 0.35524 Eigenvalues --- 0.35664 0.35985 0.38178 0.40549 0.44892 Eigenvalues --- 0.48523 0.57507 0.81519 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 R8 1 0.52743 0.48908 0.22940 -0.19995 -0.18287 R1 R7 D88 R23 D92 1 -0.17944 0.17188 0.17073 -0.14219 -0.14101 RFO step: Lambda0=6.192079728D-04 Lambda=-2.00494005D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02768386 RMS(Int)= 0.00071813 Iteration 2 RMS(Cart)= 0.00080444 RMS(Int)= 0.00019100 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00019100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84605 -0.07371 0.00000 -0.07600 -0.07581 2.77024 R2 2.81334 -0.05134 0.00000 -0.05020 -0.04963 2.76371 R3 2.11143 -0.00780 0.00000 -0.00528 -0.00528 2.10615 R4 2.11407 -0.00671 0.00000 -0.00506 -0.00506 2.10901 R5 2.87665 -0.01308 0.00000 -0.00870 -0.00893 2.86772 R6 4.08616 -0.00935 0.00000 -0.03161 -0.03176 4.05440 R7 3.90114 0.00412 0.00000 0.00558 0.00550 3.90665 R8 2.84658 -0.07361 0.00000 -0.07567 -0.07544 2.77114 R9 2.11408 -0.00677 0.00000 -0.00509 -0.00509 2.10900 R10 2.87514 -0.01528 0.00000 -0.00947 -0.00958 2.86556 R11 4.08284 -0.01039 0.00000 -0.03433 -0.03446 4.04838 R12 3.85951 0.00731 0.00000 0.01407 0.01407 3.87358 R13 2.11140 -0.00777 0.00000 -0.00531 -0.00531 2.10609 R14 2.11663 0.00061 0.00000 0.00034 0.00034 2.11698 R15 2.11672 0.00029 0.00000 0.00090 0.00090 2.11762 R16 2.87602 -0.00526 0.00000 0.00008 -0.00019 2.87583 R17 2.11800 0.00191 0.00000 0.00116 0.00117 2.11918 R18 2.11658 0.00027 0.00000 0.00079 0.00079 2.11737 R19 4.08207 -0.00255 0.00000 -0.00352 -0.00329 4.07878 R20 2.65052 0.07574 0.00000 0.05282 0.05284 2.70336 R21 2.64115 0.00727 0.00000 0.00560 0.00553 2.64668 R22 2.52800 -0.17642 0.00000 -0.15681 -0.15681 2.37119 R23 2.73415 -0.02054 0.00000 -0.02127 -0.02149 2.71265 R24 2.05492 0.00476 0.00000 0.00397 0.00408 2.05901 R25 2.65076 0.07562 0.00000 0.05291 0.05293 2.70370 R26 2.05571 0.00621 0.00000 0.00457 0.00460 2.06031 R27 2.64060 0.00749 0.00000 0.00566 0.00559 2.64619 R28 2.52806 -0.17624 0.00000 -0.15685 -0.15685 2.37121 A1 1.93005 0.01292 0.00000 0.01764 0.01764 1.94768 A2 1.92333 0.01266 0.00000 0.02637 0.02585 1.94918 A3 1.93032 -0.00196 0.00000 0.00625 0.00541 1.93573 A4 1.92584 0.01024 0.00000 0.01874 0.01844 1.94428 A5 1.91280 0.00949 0.00000 0.02201 0.02169 1.93448 A6 2.07679 -0.01869 0.00000 -0.03860 -0.03844 2.03835 A7 2.59513 -0.01679 0.00000 -0.03495 -0.03485 2.56028 A8 1.91805 0.00101 0.00000 0.00320 0.00288 1.92093 A9 1.82128 -0.00179 0.00000 -0.00048 -0.00054 1.82074 A10 1.52477 -0.00360 0.00000 -0.00555 -0.00565 1.51912 A11 1.80150 -0.00062 0.00000 -0.00555 -0.00536 1.79615 A12 1.51291 -0.00066 0.00000 -0.00350 -0.00333 1.50957 A13 1.92538 0.00997 0.00000 0.01828 0.01802 1.94340 A14 1.91204 0.00944 0.00000 0.02137 0.02104 1.93307 A15 2.06364 -0.01823 0.00000 -0.03708 -0.03694 2.02670 A16 2.58424 -0.01590 0.00000 -0.03315 -0.03316 2.55108 A17 1.91785 0.00090 0.00000 0.00358 0.00321 1.92106 A18 1.83882 -0.00231 0.00000 -0.00187 -0.00192 1.83690 A19 1.53842 -0.00373 0.00000 -0.00616 -0.00623 1.53220 A20 1.79934 -0.00010 0.00000 -0.00486 -0.00463 1.79471 A21 1.51296 -0.00107 0.00000 -0.00378 -0.00352 1.50944 A22 1.92996 0.01301 0.00000 0.01753 0.01755 1.94752 A23 1.93089 -0.00179 0.00000 0.00680 0.00594 1.93682 A24 1.92351 0.01270 0.00000 0.02635 0.02582 1.94932 A25 1.91274 0.00250 0.00000 0.00342 0.00349 1.91622 A26 1.91010 -0.00110 0.00000 -0.00308 -0.00294 1.90715 A27 1.91511 -0.00304 0.00000 -0.00016 -0.00053 1.91457 A28 1.87507 -0.00068 0.00000 -0.00061 -0.00066 1.87441 A29 1.92813 0.00487 0.00000 0.00364 0.00387 1.93200 A30 1.92225 -0.00249 0.00000 -0.00325 -0.00327 1.91898 A31 1.91399 -0.00405 0.00000 -0.00123 -0.00147 1.91252 A32 1.91533 0.00450 0.00000 0.00608 0.00606 1.92139 A33 1.90962 -0.00138 0.00000 -0.00373 -0.00366 1.90596 A34 1.92639 0.00377 0.00000 0.00180 0.00202 1.92841 A35 1.92240 -0.00192 0.00000 -0.00256 -0.00263 1.91976 A36 1.87572 -0.00084 0.00000 -0.00035 -0.00032 1.87539 A37 1.63134 -0.00237 0.00000 -0.00340 -0.00340 1.62794 A38 1.92274 0.00695 0.00000 -0.00331 -0.00326 1.91947 A39 2.21039 0.02272 0.00000 0.04510 0.04508 2.25547 A40 2.15006 -0.02967 0.00000 -0.04179 -0.04181 2.10824 A41 1.75538 -0.00056 0.00000 -0.00749 -0.00739 1.74799 A42 1.81247 -0.00077 0.00000 0.00424 0.00408 1.81655 A43 1.85867 -0.00396 0.00000 0.00128 0.00125 1.85992 A44 2.22564 -0.00150 0.00000 -0.01034 -0.01045 2.21519 A45 2.19872 0.00539 0.00000 0.00877 0.00876 2.20749 A46 1.84413 -0.00137 0.00000 0.00293 0.00271 1.84684 A47 1.75306 -0.00052 0.00000 -0.00747 -0.00735 1.74571 A48 1.85794 -0.00390 0.00000 0.00137 0.00135 1.85928 A49 2.19627 0.00442 0.00000 0.00767 0.00761 2.20389 A50 2.22868 -0.00067 0.00000 -0.00957 -0.00974 2.21895 A51 1.92325 0.00690 0.00000 -0.00344 -0.00339 1.91986 A52 2.21016 0.02283 0.00000 0.04521 0.04518 2.25534 A53 2.14978 -0.02973 0.00000 -0.04177 -0.04180 2.10798 A54 1.86217 -0.00600 0.00000 0.00407 0.00400 1.86617 A55 1.08022 -0.00126 0.00000 0.00029 0.00019 1.08041 A56 2.18347 -0.00767 0.00000 -0.02043 -0.02034 2.16313 D1 -3.14013 0.00386 0.00000 0.00579 0.00578 -3.13435 D2 1.02862 -0.01010 0.00000 -0.02445 -0.02501 1.00361 D3 -1.03686 -0.00392 0.00000 -0.00794 -0.00833 -1.04519 D4 -1.02818 -0.00668 0.00000 -0.01702 -0.01708 -1.04526 D5 -1.00055 0.01874 0.00000 0.04358 0.04398 -0.95657 D6 -3.11498 0.00477 0.00000 0.01334 0.01318 -3.10179 D7 1.10273 0.01096 0.00000 0.02985 0.02987 1.13259 D8 1.11140 0.00820 0.00000 0.02077 0.02112 1.13252 D9 0.00055 -0.00019 0.00000 -0.00014 -0.00015 0.00040 D10 2.13660 0.02360 0.00000 0.04992 0.04996 2.18656 D11 -2.13495 -0.02372 0.00000 -0.04988 -0.04992 -2.18487 D12 0.00110 0.00007 0.00000 0.00018 0.00018 0.00129 D13 -1.01917 0.02019 0.00000 0.03590 0.03617 -0.98300 D14 -3.13802 0.01523 0.00000 0.03058 0.03073 -3.10729 D15 1.09112 0.01443 0.00000 0.02963 0.02975 1.12087 D16 -3.13830 0.00075 0.00000 -0.00351 -0.00338 3.14150 D17 1.02604 -0.00420 0.00000 -0.00883 -0.00882 1.01721 D18 -1.02801 -0.00501 0.00000 -0.00977 -0.00981 -1.03782 D19 1.21033 0.00268 0.00000 -0.00156 -0.00133 1.20900 D20 -0.90852 -0.00227 0.00000 -0.00688 -0.00677 -0.91529 D21 -2.96256 -0.00308 0.00000 -0.00782 -0.00775 -2.97032 D22 1.64413 0.00492 0.00000 0.00396 0.00413 1.64826 D23 -0.47472 -0.00004 0.00000 -0.00136 -0.00131 -0.47603 D24 -2.52876 -0.00084 0.00000 -0.00230 -0.00230 -2.53106 D25 -0.94723 0.00106 0.00000 -0.00014 -0.00014 -0.94738 D26 0.97419 -0.00358 0.00000 -0.00003 -0.00009 0.97410 D27 1.20833 0.00057 0.00000 -0.00168 -0.00168 1.20665 D28 3.12975 -0.00408 0.00000 -0.00156 -0.00162 3.12813 D29 -3.06958 0.00076 0.00000 -0.00052 -0.00081 -3.07039 D30 -1.14816 -0.00389 0.00000 -0.00040 -0.00075 -1.14891 D31 2.41041 0.00249 0.00000 0.00606 0.00589 2.41631 D32 -1.66603 -0.00117 0.00000 -0.00344 -0.00317 -1.66920 D33 0.25585 0.00017 0.00000 0.00045 0.00042 0.25628 D34 3.14021 -0.00355 0.00000 -0.00526 -0.00521 3.13500 D35 0.99984 -0.01876 0.00000 -0.04370 -0.04405 0.95579 D36 -1.02957 0.01002 0.00000 0.02465 0.02517 -1.00441 D37 3.11324 -0.00519 0.00000 -0.01378 -0.01367 3.09957 D38 1.02330 0.00494 0.00000 0.00986 0.01022 1.03351 D39 -1.11707 -0.01027 0.00000 -0.02858 -0.02862 -1.14569 D40 1.01227 0.00699 0.00000 0.01820 0.01826 1.03052 D41 -1.12810 -0.00822 0.00000 -0.02024 -0.02058 -1.14868 D42 3.14043 -0.01381 0.00000 -0.02790 -0.02805 3.11238 D43 -1.09074 -0.01382 0.00000 -0.02845 -0.02855 -1.11929 D44 1.02038 -0.01950 0.00000 -0.03449 -0.03475 0.98562 D45 -1.02481 0.00515 0.00000 0.01070 0.01069 -1.01412 D46 1.02721 0.00514 0.00000 0.01015 0.01019 1.03740 D47 3.13832 -0.00054 0.00000 0.00411 0.00399 -3.14087 D48 0.92852 0.00284 0.00000 0.00764 0.00753 0.93605 D49 2.98054 0.00283 0.00000 0.00710 0.00703 2.98757 D50 -1.19154 -0.00285 0.00000 0.00106 0.00083 -1.19070 D51 0.49054 0.00071 0.00000 0.00247 0.00248 0.49303 D52 2.54256 0.00070 0.00000 0.00192 0.00198 2.54454 D53 -1.62951 -0.00498 0.00000 -0.00412 -0.00422 -1.63373 D54 -0.98414 0.00384 0.00000 0.00094 0.00105 -0.98309 D55 0.94503 -0.00098 0.00000 0.00055 0.00061 0.94564 D56 3.13846 0.00509 0.00000 0.00380 0.00380 -3.14092 D57 -1.21555 0.00027 0.00000 0.00341 0.00335 -1.21220 D58 1.12757 0.00503 0.00000 0.00257 0.00289 1.13046 D59 3.05675 0.00021 0.00000 0.00218 0.00244 3.05919 D60 -0.00080 -0.00049 0.00000 -0.00106 -0.00108 -0.00188 D61 2.11138 0.00490 0.00000 0.00686 0.00681 2.11818 D62 -2.10336 0.00500 0.00000 0.00595 0.00602 -2.09734 D63 -2.11159 -0.00475 0.00000 -0.00755 -0.00758 -2.11917 D64 0.00059 0.00064 0.00000 0.00037 0.00031 0.00090 D65 2.06904 0.00074 0.00000 -0.00054 -0.00048 2.06855 D66 2.10296 -0.00537 0.00000 -0.00703 -0.00711 2.09585 D67 -2.06804 0.00001 0.00000 0.00089 0.00077 -2.06727 D68 0.00040 0.00012 0.00000 -0.00002 -0.00002 0.00039 D69 0.45214 0.00077 0.00000 0.00220 0.00213 0.45427 D70 -1.65924 0.00047 0.00000 -0.00137 -0.00130 -1.66054 D71 2.52720 0.00113 0.00000 0.00091 0.00092 2.52812 D72 -0.35093 0.00182 0.00000 0.00083 0.00089 -0.35004 D73 0.56041 -0.00345 0.00000 -0.00764 -0.00768 0.55273 D74 1.88231 -0.00267 0.00000 -0.00067 -0.00078 1.88153 D75 -0.00284 -0.00046 0.00000 -0.00285 -0.00281 -0.00565 D76 -3.12641 0.00410 0.00000 0.01431 0.01420 -3.11220 D77 -1.25840 -0.00238 0.00000 -0.00150 -0.00159 -1.25999 D78 3.13964 -0.00017 0.00000 -0.00368 -0.00362 3.13602 D79 0.01607 0.00438 0.00000 0.01348 0.01339 0.02947 D80 0.00498 0.00088 0.00000 0.00527 0.00521 0.01020 D81 -3.13746 0.00063 0.00000 0.00612 0.00600 -3.13146 D82 0.00887 -0.00047 0.00000 -0.00112 -0.00111 0.00777 D83 -1.84474 0.00211 0.00000 0.00551 0.00549 -1.83926 D84 1.32140 0.00841 0.00000 0.02790 0.02798 1.34938 D85 1.85320 -0.00272 0.00000 -0.00730 -0.00725 1.84595 D86 -0.00042 -0.00014 0.00000 -0.00068 -0.00066 -0.00108 D87 -3.11746 0.00616 0.00000 0.02171 0.02183 -3.09563 D88 -1.30606 -0.00727 0.00000 -0.02437 -0.02442 -1.33048 D89 3.12351 -0.00469 0.00000 -0.01775 -0.01783 3.10568 D90 0.00646 0.00160 0.00000 0.00464 0.00467 0.01113 D91 -2.32574 -0.00079 0.00000 -0.00355 -0.00350 -2.32924 D92 0.83721 0.00472 0.00000 0.01691 0.01691 0.85412 D93 -1.91485 0.00357 0.00000 0.00323 0.00338 -1.91148 D94 1.22650 0.00336 0.00000 0.00401 0.00412 1.23063 D95 0.00354 0.00070 0.00000 0.00398 0.00392 0.00746 D96 -3.13829 0.00049 0.00000 0.00475 0.00467 -3.13362 D97 3.11998 -0.00566 0.00000 -0.01864 -0.01850 3.10148 D98 -0.02185 -0.00587 0.00000 -0.01786 -0.01776 -0.03961 D99 -0.00526 -0.00097 0.00000 -0.00571 -0.00564 -0.01090 D100 3.13656 -0.00077 0.00000 -0.00647 -0.00633 3.13023 Item Value Threshold Converged? Maximum Force 0.176425 0.000450 NO RMS Force 0.023212 0.000300 NO Maximum Displacement 0.186584 0.001800 NO RMS Displacement 0.027560 0.001200 NO Predicted change in Energy=-8.564649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213461 -1.614060 0.254056 2 6 0 -1.750528 -1.658608 0.336823 3 6 0 -2.614292 0.731569 0.332938 4 6 0 -3.710821 -0.238736 0.252116 5 1 0 -3.593083 -2.175562 -0.630688 6 1 0 -4.362205 -0.051374 -0.632584 7 1 0 -2.997735 1.779629 0.324340 8 1 0 -1.374127 -2.709243 0.330562 9 6 0 -1.776912 0.494024 1.574629 10 1 0 -0.927291 1.223562 1.604453 11 1 0 -2.405436 0.674353 2.484671 12 6 0 -1.257786 -0.936518 1.577262 13 1 0 -0.136880 -0.947287 1.609464 14 1 0 -1.625325 -1.475782 2.488060 15 6 0 -1.239892 -1.345694 -2.378504 16 6 0 -0.662893 -0.695822 -1.242181 17 6 0 -1.164078 0.649317 -1.241741 18 6 0 -2.024673 0.763420 -2.378999 19 8 0 -2.076049 -0.456246 -3.065017 20 1 0 0.046345 -1.123098 -0.533944 21 1 0 -0.897254 1.436867 -0.536574 22 8 0 -1.085090 -2.523522 -2.782521 23 8 0 -2.676408 1.756089 -2.784396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465949 0.000000 3 C 2.422231 2.541466 0.000000 4 C 1.462493 2.421974 1.466424 0.000000 5 H 1.114526 2.144370 3.215278 2.131783 0.000000 6 H 2.132541 3.216179 2.144862 1.114496 2.259143 7 H 3.401264 3.657479 1.116034 2.141846 4.112183 8 H 2.142062 1.116042 3.657485 3.401425 2.476405 9 C 2.872561 2.483281 1.516387 2.454787 3.910062 10 H 3.886161 3.254460 2.169050 3.422743 4.863779 11 H 3.296268 3.238034 2.162603 2.742638 4.386112 12 C 2.456543 1.517531 2.484142 2.874072 3.444399 13 H 3.427399 2.174731 3.253559 3.888121 4.297938 14 H 2.744461 2.162619 3.239599 3.298335 3.753444 15 C 3.301117 2.780587 3.681835 3.775051 3.046482 16 C 3.096334 2.145498 2.885550 3.425159 3.339097 17 C 3.400038 2.856975 2.142312 3.083204 3.775367 18 C 3.741471 3.649255 2.775476 3.281795 3.762196 19 O 3.694656 3.622727 3.639602 3.704478 3.344158 20 H 3.389443 2.067308 3.357121 3.939071 3.789785 21 H 3.911274 3.327591 2.049808 3.368357 4.508435 22 O 3.818100 3.304722 4.758167 4.617762 3.322874 23 O 4.569303 4.717989 3.281962 3.777532 4.575657 6 7 8 9 10 6 H 0.000000 7 H 2.475895 0.000000 8 H 4.113457 4.773480 0.000000 9 C 3.442817 2.169426 3.459893 0.000000 10 H 4.292835 2.496926 4.158054 1.120255 0.000000 11 H 3.751388 2.497896 4.141558 1.120597 1.805914 12 C 3.912073 3.460446 2.170334 1.521825 2.185386 13 H 4.866499 4.155972 2.504168 2.183644 2.310273 14 H 4.388379 4.142812 2.497863 2.176573 2.924802 15 C 3.804253 4.490325 3.035840 4.393201 4.750026 16 C 3.804186 3.746109 2.652026 3.254411 3.443439 17 C 3.330174 2.663177 3.714321 2.886455 2.913185 18 C 3.029507 3.047552 4.452451 3.970533 4.157387 19 O 3.362612 4.163698 4.135051 4.745399 5.093658 20 H 4.538021 4.292889 2.298036 3.222644 3.320772 21 H 3.772263 2.295796 4.262576 2.473849 2.151836 22 O 4.633921 5.641622 3.131984 5.344993 5.771575 23 O 3.277062 3.125387 5.598044 4.626338 4.754471 11 12 13 14 15 11 H 0.000000 12 C 2.176096 0.000000 13 H 2.922679 1.121420 0.000000 14 H 2.287283 1.120465 1.807403 0.000000 15 C 5.393473 3.976912 4.156832 4.883536 0.000000 16 C 4.336273 2.891555 2.910636 3.930561 1.430556 17 C 3.927816 3.235804 3.425441 4.317430 2.297400 18 C 4.879365 4.373775 4.732665 5.372314 2.250387 19 O 5.673252 4.738245 5.084512 5.663856 1.400562 20 H 4.284168 2.488526 2.158397 3.471509 2.259725 21 H 3.461786 3.198631 3.296640 4.261692 3.354512 22 O 6.301827 4.642856 4.761633 5.400799 1.254780 23 O 5.385782 5.318523 5.750083 6.272843 3.442293 16 17 18 19 20 16 C 0.000000 17 C 1.435474 0.000000 18 C 2.296995 1.430734 0.000000 19 O 2.318865 2.319116 1.400302 0.000000 20 H 1.089579 2.259990 3.354443 3.369803 0.000000 21 H 2.258576 1.090270 2.262550 3.371417 2.728334 22 O 2.427217 3.528052 3.442329 2.309855 2.880526 23 O 3.527681 2.427318 1.254790 2.309460 4.557152 21 22 23 21 H 0.000000 22 O 4.556779 0.000000 23 O 2.884440 4.565891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214819 -0.721390 1.542880 2 6 0 1.182212 -1.277393 0.186855 3 6 0 1.224040 1.263524 0.154633 4 6 0 1.239208 0.740786 1.524638 5 1 0 0.368145 -1.097383 2.162511 6 1 0 0.406987 1.161260 2.135138 7 1 0 1.235879 2.379457 0.145418 8 1 0 1.156141 -2.392988 0.204693 9 6 0 2.397905 0.724120 -0.639415 10 1 0 2.353667 1.108909 -1.690581 11 1 0 3.353002 1.096042 -0.186424 12 6 0 2.373008 -0.797403 -0.622165 13 1 0 2.316688 -1.200948 -1.666944 14 1 0 3.315025 -1.190776 -0.160316 15 6 0 -1.567787 -1.111983 -0.189723 16 6 0 -0.486752 -0.727177 -1.043993 17 6 0 -0.459402 0.708030 -1.048259 18 6 0 -1.526170 1.138007 -0.197302 19 8 0 -2.194470 0.026919 0.331570 20 1 0 0.167256 -1.389240 -1.610676 21 1 0 0.215041 1.338620 -1.628061 22 8 0 -1.971655 -2.261489 0.110273 23 8 0 -1.888164 2.303610 0.093949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199825 0.8173674 0.6315923 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 465.0114954030 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000198 0.008395 -0.001551 Ang= -0.98 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) = 0.740318970825E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054322262 0.073736386 -0.061115510 2 6 -0.065439201 -0.043893624 0.069700195 3 6 -0.079475680 -0.009770725 0.069372208 4 6 0.088839752 -0.022037958 -0.061032022 5 1 -0.013642679 -0.016892361 0.022436629 6 1 -0.021248875 0.004259030 0.022396559 7 1 0.010689849 -0.000732982 -0.016164640 8 1 0.007550127 0.007256344 -0.015791649 9 6 0.009801625 -0.000487333 -0.017183386 10 1 0.000624459 -0.000197240 0.001563496 11 1 -0.001303850 0.001111688 -0.000697708 12 6 0.007360632 0.006821520 -0.018168195 13 1 -0.000534873 0.000081440 0.001188204 14 1 -0.000220799 -0.001670645 -0.000680067 15 6 0.011062375 -0.088945113 -0.041332420 16 6 -0.011979745 0.042947519 0.058885533 17 6 0.020648441 -0.038229011 0.057593140 18 6 -0.049350672 0.074913993 -0.041331912 19 8 -0.012332191 -0.004736267 -0.018572093 20 1 0.019526232 0.003543051 -0.012871282 21 1 0.017352207 0.009909186 -0.013649649 22 8 -0.018089238 0.060716411 0.007721025 23 8 0.025839842 -0.057703311 0.007733544 ------------------------------------------------------------------- Cartesian Forces: Max 0.088945113 RMS 0.036112895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061710566 RMS 0.012115309 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 --- -0.08612 -0.00024 0.00146 0.00305 0.00416 Eigenvalues --- 0.00723 0.00792 0.00943 0.01126 0.01333 Eigenvalues --- 0.01424 0.01494 0.01690 0.01777 0.02042 Eigenvalues --- 0.02223 0.02714 0.03077 0.03106 0.03350 Eigenvalues --- 0.03402 0.03572 0.03645 0.03788 0.03917 Eigenvalues --- 0.04086 0.04591 0.04925 0.05574 0.06002 Eigenvalues --- 0.06765 0.07058 0.07625 0.07639 0.09683 Eigenvalues --- 0.10391 0.12424 0.13751 0.14228 0.18124 Eigenvalues --- 0.20588 0.21749 0.22711 0.23611 0.26588 Eigenvalues --- 0.27934 0.30868 0.31626 0.32036 0.32245 Eigenvalues --- 0.32400 0.32925 0.33256 0.33880 0.35546 Eigenvalues --- 0.35821 0.36396 0.40277 0.44803 0.48303 Eigenvalues --- 0.57506 0.64660 0.84459 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 D88 1 -0.52087 -0.48303 -0.23443 0.20937 -0.17952 R8 R1 R7 D92 D87 1 0.16266 0.15907 -0.15818 0.14532 0.14333 RFO step: Lambda0=1.126621708D-03 Lambda=-1.00028149D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01882044 RMS(Int)= 0.00124962 Iteration 2 RMS(Cart)= 0.00119202 RMS(Int)= 0.00068957 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00068957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77024 -0.04765 0.00000 -0.10013 -0.09958 2.67066 R2 2.76371 -0.02980 0.00000 -0.01240 -0.01081 2.75291 R3 2.10615 -0.00465 0.00000 -0.00581 -0.00581 2.10034 R4 2.10901 -0.00420 0.00000 -0.00560 -0.00560 2.10341 R5 2.86772 -0.00776 0.00000 -0.01226 -0.01278 2.85494 R6 4.05440 -0.00625 0.00000 0.05739 0.05692 4.11132 R7 3.90665 0.00490 0.00000 0.07856 0.07829 3.98493 R8 2.77114 -0.04761 0.00000 -0.10054 -0.09985 2.67129 R9 2.10900 -0.00424 0.00000 -0.00581 -0.00581 2.10319 R10 2.86556 -0.00894 0.00000 -0.01062 -0.01091 2.85464 R11 4.04838 -0.00696 0.00000 0.06426 0.06391 4.11229 R12 3.87358 0.00776 0.00000 0.08509 0.08516 3.95874 R13 2.10609 -0.00464 0.00000 -0.00579 -0.00579 2.10031 R14 2.11698 0.00039 0.00000 0.00006 0.00006 2.11703 R15 2.11762 0.00034 0.00000 0.00172 0.00172 2.11934 R16 2.87583 -0.00194 0.00000 0.00326 0.00268 2.87851 R17 2.11918 0.00115 0.00000 -0.00039 -0.00030 2.11888 R18 2.11737 0.00032 0.00000 0.00176 0.00176 2.11913 R19 4.07878 -0.00183 0.00000 0.00865 0.00940 4.08818 R20 2.70336 0.05283 0.00000 0.03673 0.03679 2.74015 R21 2.64668 0.00788 0.00000 0.00493 0.00480 2.65148 R22 2.37119 -0.06171 0.00000 -0.01340 -0.01340 2.35779 R23 2.71265 -0.01414 0.00000 -0.04417 -0.04501 2.66764 R24 2.05901 0.00322 0.00000 0.00327 0.00342 2.06243 R25 2.70370 0.05275 0.00000 0.03663 0.03666 2.74036 R26 2.06031 0.00405 0.00000 0.00220 0.00199 2.06230 R27 2.64619 0.00804 0.00000 0.00523 0.00509 2.65128 R28 2.37121 -0.06157 0.00000 -0.01326 -0.01326 2.35795 A1 1.94768 0.00941 0.00000 0.02511 0.02465 1.97234 A2 1.94918 0.01146 0.00000 0.04804 0.04615 1.99533 A3 1.93573 -0.00059 0.00000 0.01923 0.01640 1.95213 A4 1.94428 0.00871 0.00000 0.03973 0.03782 1.98210 A5 1.93448 0.00916 0.00000 0.04191 0.04004 1.97452 A6 2.03835 -0.01652 0.00000 -0.06178 -0.06107 1.97728 A7 2.56028 -0.01539 0.00000 -0.06968 -0.06887 2.49141 A8 1.92093 0.00106 0.00000 0.01674 0.01518 1.93610 A9 1.82074 -0.00140 0.00000 -0.01745 -0.01739 1.80335 A10 1.51912 -0.00301 0.00000 -0.01683 -0.01708 1.50204 A11 1.79615 -0.00197 0.00000 -0.02421 -0.02345 1.77270 A12 1.50957 -0.00135 0.00000 -0.01074 -0.01036 1.49921 A13 1.94340 0.00851 0.00000 0.04021 0.03840 1.98180 A14 1.93307 0.00905 0.00000 0.04170 0.03979 1.97286 A15 2.02670 -0.01608 0.00000 -0.06096 -0.06035 1.96635 A16 2.55108 -0.01476 0.00000 -0.07003 -0.06940 2.48168 A17 1.92106 0.00111 0.00000 0.01824 0.01628 1.93734 A18 1.83690 -0.00184 0.00000 -0.01839 -0.01820 1.81870 A19 1.53220 -0.00316 0.00000 -0.01696 -0.01712 1.51508 A20 1.79471 -0.00165 0.00000 -0.02578 -0.02484 1.76987 A21 1.50944 -0.00153 0.00000 -0.01133 -0.01081 1.49863 A22 1.94752 0.00944 0.00000 0.02540 0.02510 1.97261 A23 1.93682 -0.00044 0.00000 0.01911 0.01621 1.95304 A24 1.94932 0.01146 0.00000 0.04775 0.04581 1.99513 A25 1.91622 0.00189 0.00000 0.00417 0.00429 1.92052 A26 1.90715 -0.00134 0.00000 -0.00791 -0.00749 1.89966 A27 1.91457 -0.00127 0.00000 0.00878 0.00782 1.92239 A28 1.87441 -0.00041 0.00000 -0.00099 -0.00114 1.87326 A29 1.93200 0.00295 0.00000 0.00026 0.00096 1.93296 A30 1.91898 -0.00185 0.00000 -0.00469 -0.00485 1.91413 A31 1.91252 -0.00196 0.00000 0.00912 0.00858 1.92111 A32 1.92139 0.00332 0.00000 0.00475 0.00466 1.92605 A33 1.90596 -0.00158 0.00000 -0.00878 -0.00859 1.89738 A34 1.92841 0.00211 0.00000 -0.00054 0.00001 1.92843 A35 1.91976 -0.00142 0.00000 -0.00381 -0.00410 1.91566 A36 1.87539 -0.00047 0.00000 -0.00112 -0.00099 1.87440 A37 1.62794 -0.00142 0.00000 0.01221 0.01218 1.64013 A38 1.91947 0.00125 0.00000 -0.00711 -0.00703 1.91245 A39 2.25547 0.01867 0.00000 0.04037 0.04032 2.29579 A40 2.10824 -0.01992 0.00000 -0.03326 -0.03330 2.07494 A41 1.74799 -0.00152 0.00000 -0.00277 -0.00239 1.74560 A42 1.81655 0.00043 0.00000 0.00891 0.00839 1.82494 A43 1.85992 -0.00086 0.00000 0.00644 0.00640 1.86632 A44 2.21519 -0.00341 0.00000 -0.01981 -0.02022 2.19498 A45 2.20749 0.00412 0.00000 0.01246 0.01258 2.22007 A46 1.84684 -0.00010 0.00000 0.00556 0.00485 1.85169 A47 1.74571 -0.00148 0.00000 -0.00297 -0.00253 1.74318 A48 1.85928 -0.00083 0.00000 0.00648 0.00651 1.86579 A49 2.20389 0.00355 0.00000 0.01473 0.01485 2.21873 A50 2.21895 -0.00301 0.00000 -0.02231 -0.02273 2.19621 A51 1.91986 0.00121 0.00000 -0.00719 -0.00713 1.91273 A52 2.25534 0.01874 0.00000 0.04041 0.04038 2.29572 A53 2.10798 -0.01995 0.00000 -0.03322 -0.03325 2.07473 A54 1.86617 -0.00079 0.00000 0.00131 0.00117 1.86735 A55 1.08041 -0.00078 0.00000 -0.01376 -0.01394 1.06647 A56 2.16313 -0.00663 0.00000 -0.02566 -0.02555 2.13758 D1 -3.13435 0.00304 0.00000 0.02063 0.02116 -3.11319 D2 1.00361 -0.01102 0.00000 -0.05887 -0.06065 0.94296 D3 -1.04519 -0.00404 0.00000 -0.01648 -0.01752 -1.06271 D4 -1.04526 -0.00683 0.00000 -0.03064 -0.03066 -1.07592 D5 -0.95657 0.01808 0.00000 0.10142 0.10301 -0.85356 D6 -3.10179 0.00402 0.00000 0.02191 0.02120 -3.08060 D7 1.13259 0.01101 0.00000 0.06431 0.06432 1.19692 D8 1.13252 0.00821 0.00000 0.05015 0.05118 1.18371 D9 0.00040 -0.00011 0.00000 0.00018 0.00017 0.00057 D10 2.18656 0.02165 0.00000 0.09623 0.09631 2.28287 D11 -2.18487 -0.02169 0.00000 -0.09598 -0.09607 -2.28094 D12 0.00129 0.00007 0.00000 0.00007 0.00008 0.00136 D13 -0.98300 0.01729 0.00000 0.06652 0.06770 -0.91530 D14 -3.10729 0.01380 0.00000 0.05821 0.05897 -3.04831 D15 1.12087 0.01336 0.00000 0.06202 0.06259 1.18346 D16 3.14150 -0.00090 0.00000 -0.02488 -0.02450 3.11700 D17 1.01721 -0.00439 0.00000 -0.03319 -0.03323 0.98399 D18 -1.03782 -0.00483 0.00000 -0.02938 -0.02961 -1.06743 D19 1.20900 0.00122 0.00000 0.00001 0.00075 1.20975 D20 -0.91529 -0.00227 0.00000 -0.00831 -0.00798 -0.92327 D21 -2.97032 -0.00271 0.00000 -0.00450 -0.00436 -2.97468 D22 1.64826 0.00291 0.00000 -0.00141 -0.00071 1.64755 D23 -0.47603 -0.00058 0.00000 -0.00972 -0.00943 -0.48546 D24 -2.53106 -0.00101 0.00000 -0.00591 -0.00582 -2.53688 D25 -0.94738 -0.00021 0.00000 -0.00489 -0.00472 -0.95210 D26 0.97410 -0.00152 0.00000 0.00359 0.00371 0.97781 D27 1.20665 -0.00061 0.00000 -0.00663 -0.00647 1.20018 D28 3.12813 -0.00192 0.00000 0.00186 0.00195 3.13008 D29 -3.07039 -0.00073 0.00000 -0.00414 -0.00484 -3.07522 D30 -1.14891 -0.00204 0.00000 0.00434 0.00359 -1.14532 D31 2.41631 0.00219 0.00000 0.00680 0.00645 2.42276 D32 -1.66920 -0.00108 0.00000 -0.01327 -0.01211 -1.68132 D33 0.25628 0.00034 0.00000 0.00581 0.00570 0.26198 D34 3.13500 -0.00282 0.00000 -0.02228 -0.02261 3.11238 D35 0.95579 -0.01812 0.00000 -0.10301 -0.10442 0.85137 D36 -1.00441 0.01101 0.00000 0.05901 0.06066 -0.94375 D37 3.09957 -0.00429 0.00000 -0.02173 -0.02115 3.07842 D38 1.03351 0.00476 0.00000 0.01540 0.01647 1.04998 D39 -1.14569 -0.01054 0.00000 -0.06534 -0.06534 -1.21103 D40 1.03052 0.00725 0.00000 0.03023 0.03018 1.06070 D41 -1.14868 -0.00805 0.00000 -0.05051 -0.05163 -1.20031 D42 3.11238 -0.01270 0.00000 -0.05817 -0.05883 3.05355 D43 -1.11929 -0.01288 0.00000 -0.06159 -0.06214 -1.18143 D44 0.98562 -0.01677 0.00000 -0.06686 -0.06797 0.91766 D45 -1.01412 0.00515 0.00000 0.03450 0.03462 -0.97950 D46 1.03740 0.00497 0.00000 0.03108 0.03132 1.06872 D47 -3.14087 0.00108 0.00000 0.02581 0.02549 -3.11538 D48 0.93605 0.00270 0.00000 0.00830 0.00810 0.94415 D49 2.98757 0.00252 0.00000 0.00487 0.00479 2.99236 D50 -1.19070 -0.00137 0.00000 -0.00039 -0.00103 -1.19174 D51 0.49303 0.00111 0.00000 0.01065 0.01060 0.50363 D52 2.54454 0.00093 0.00000 0.00723 0.00730 2.55184 D53 -1.63373 -0.00296 0.00000 0.00196 0.00147 -1.63226 D54 -0.98309 0.00176 0.00000 -0.00025 -0.00038 -0.98347 D55 0.94564 0.00030 0.00000 0.00730 0.00716 0.95279 D56 -3.14092 0.00270 0.00000 0.00183 0.00154 -3.13939 D57 -1.21220 0.00123 0.00000 0.00938 0.00907 -1.20312 D58 1.13046 0.00285 0.00000 -0.00078 0.00003 1.13050 D59 3.05919 0.00138 0.00000 0.00677 0.00757 3.06676 D60 -0.00188 -0.00037 0.00000 0.00019 0.00009 -0.00179 D61 2.11818 0.00385 0.00000 0.01175 0.01163 2.12982 D62 -2.09734 0.00369 0.00000 0.00766 0.00788 -2.08947 D63 -2.11917 -0.00381 0.00000 -0.01099 -0.01115 -2.13032 D64 0.00090 0.00041 0.00000 0.00057 0.00039 0.00129 D65 2.06855 0.00025 0.00000 -0.00351 -0.00336 2.06519 D66 2.09585 -0.00397 0.00000 -0.00700 -0.00730 2.08855 D67 -2.06727 0.00025 0.00000 0.00457 0.00424 -2.06303 D68 0.00039 0.00009 0.00000 0.00048 0.00048 0.00087 D69 0.45427 0.00130 0.00000 0.01801 0.01783 0.47211 D70 -1.66054 0.00019 0.00000 0.00382 0.00394 -1.65659 D71 2.52812 0.00098 0.00000 0.00945 0.00952 2.53764 D72 -0.35004 0.00077 0.00000 -0.00661 -0.00636 -0.35640 D73 0.55273 -0.00233 0.00000 -0.00346 -0.00371 0.54902 D74 1.88153 -0.00099 0.00000 0.00816 0.00781 1.88933 D75 -0.00565 -0.00064 0.00000 -0.00229 -0.00222 -0.00787 D76 -3.11220 0.00401 0.00000 0.02420 0.02384 -3.08836 D77 -1.25999 -0.00110 0.00000 0.00478 0.00452 -1.25546 D78 3.13602 -0.00075 0.00000 -0.00567 -0.00551 3.13052 D79 0.02947 0.00391 0.00000 0.02082 0.02056 0.05002 D80 0.01020 0.00123 0.00000 0.00447 0.00431 0.01450 D81 -3.13146 0.00133 0.00000 0.00752 0.00711 -3.12435 D82 0.00777 -0.00037 0.00000 -0.00196 -0.00192 0.00585 D83 -1.83926 0.00162 0.00000 -0.00329 -0.00351 -1.84276 D84 1.34938 0.00801 0.00000 0.02149 0.02152 1.37090 D85 1.84595 -0.00217 0.00000 0.00056 0.00088 1.84683 D86 -0.00108 -0.00018 0.00000 -0.00076 -0.00070 -0.00178 D87 -3.09563 0.00621 0.00000 0.02402 0.02433 -3.07130 D88 -1.33048 -0.00700 0.00000 -0.02662 -0.02653 -1.35701 D89 3.10568 -0.00500 0.00000 -0.02794 -0.02811 3.07756 D90 0.01113 0.00139 0.00000 -0.00316 -0.00308 0.00805 D91 -2.32924 -0.00121 0.00000 -0.01048 -0.01008 -2.33932 D92 0.85412 0.00448 0.00000 0.02141 0.02156 0.87568 D93 -1.91148 0.00187 0.00000 -0.00324 -0.00281 -1.91429 D94 1.23063 0.00196 0.00000 -0.00111 -0.00076 1.22987 D95 0.00746 0.00096 0.00000 0.00357 0.00341 0.01087 D96 -3.13362 0.00104 0.00000 0.00570 0.00547 -3.12816 D97 3.10148 -0.00527 0.00000 -0.02017 -0.01989 3.08158 D98 -0.03961 -0.00519 0.00000 -0.01804 -0.01784 -0.05745 D99 -0.01090 -0.00134 0.00000 -0.00495 -0.00474 -0.01564 D100 3.13023 -0.00140 0.00000 -0.00685 -0.00647 3.12376 Item Value Threshold Converged? Maximum Force 0.061711 0.000450 NO RMS Force 0.012115 0.000300 NO Maximum Displacement 0.082707 0.001800 NO RMS Displacement 0.018968 0.001200 NO Predicted change in Energy=-4.491704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170757 -1.596805 0.216063 2 6 0 -1.768071 -1.675823 0.369403 3 6 0 -2.640663 0.732963 0.365504 4 6 0 -3.667054 -0.227177 0.214254 5 1 0 -3.571584 -2.183129 -0.638857 6 1 0 -4.350921 -0.035167 -0.640582 7 1 0 -3.006686 1.783592 0.335743 8 1 0 -1.375507 -2.717050 0.343303 9 6 0 -1.781917 0.493169 1.584932 10 1 0 -0.933094 1.223977 1.606392 11 1 0 -2.399696 0.671617 2.503779 12 6 0 -1.261660 -0.938470 1.586893 13 1 0 -0.140700 -0.948697 1.610778 14 1 0 -1.621443 -1.471325 2.505669 15 6 0 -1.248507 -1.350895 -2.379717 16 6 0 -0.671051 -0.686202 -1.227630 17 6 0 -1.161686 0.637448 -1.227933 18 6 0 -2.030696 0.764711 -2.381848 19 8 0 -2.084381 -0.458160 -3.067491 20 1 0 0.053397 -1.121246 -0.536946 21 1 0 -0.889834 1.440823 -0.541152 22 8 0 -1.117452 -2.512164 -2.816761 23 8 0 -2.685911 1.731288 -2.821571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413254 0.000000 3 C 2.393982 2.561969 0.000000 4 C 1.456775 2.393488 1.413586 0.000000 5 H 1.111453 2.127583 3.221638 2.136039 0.000000 6 H 2.136666 3.222257 2.127725 1.111434 2.284976 7 H 3.386492 3.674623 1.112960 2.119915 4.123571 8 H 2.119920 1.113077 3.674738 3.386341 2.464237 9 C 2.858438 2.486409 1.510613 2.439549 3.912892 10 H 3.859658 3.261314 2.167184 3.393881 4.859130 11 H 3.312690 3.234964 2.152684 2.766939 4.404437 12 C 2.440744 1.510770 2.487394 2.859370 3.440769 13 H 3.398017 2.172110 3.260138 3.860834 4.284349 14 H 2.767384 2.151036 3.236974 3.314063 3.767992 15 C 3.239381 2.816591 3.717096 3.720322 3.019916 16 C 3.026876 2.175619 2.903700 3.356451 3.316706 17 C 3.333673 2.875832 2.176130 3.017341 3.756365 18 C 3.691292 3.687080 2.814429 3.225097 3.755278 19 O 3.641216 3.659917 3.676096 3.650761 3.329497 20 H 3.344899 2.108737 3.392708 3.899412 3.778686 21 H 3.873392 3.363614 2.094873 3.326532 4.509364 22 O 3.775178 3.357739 4.793520 4.572602 3.297619 23 O 4.531943 4.757432 3.340083 3.743590 4.568515 6 7 8 9 10 6 H 0.000000 7 H 2.463344 0.000000 8 H 4.124756 4.787126 0.000000 9 C 3.439743 2.173873 3.465879 0.000000 10 H 4.279705 2.495496 4.162069 1.120286 0.000000 11 H 3.767470 2.511036 4.147250 1.121505 1.805914 12 C 3.914223 3.467004 2.173206 1.523240 2.187353 13 H 4.860979 4.159927 2.501662 2.184774 2.312666 14 H 4.405848 4.149935 2.507618 2.175487 2.923555 15 C 3.792190 4.504434 3.049154 4.404945 4.755893 16 C 3.782845 3.741552 2.662411 3.245835 3.427701 17 C 3.311890 2.676333 3.710412 2.884045 2.903390 18 C 3.009196 3.062022 4.469717 3.983839 4.161936 19 O 3.347539 4.178289 4.151939 4.758314 5.099042 20 H 4.537436 4.308571 2.315857 3.236832 3.326731 21 H 3.763982 2.316786 4.278556 2.492809 2.158898 22 O 4.618073 5.653407 3.177196 5.371075 5.792842 23 O 3.263333 3.173999 5.614383 4.665557 4.789216 11 12 13 14 15 11 H 0.000000 12 C 2.174439 0.000000 13 H 2.919920 1.121261 0.000000 14 H 2.279886 1.121395 1.807365 0.000000 15 C 5.409651 3.988015 4.160895 4.901080 0.000000 16 C 4.330739 2.886867 2.899438 3.931563 1.450026 17 C 3.931859 3.227501 3.408306 4.312550 2.299489 18 C 4.900427 4.386702 4.738029 5.390285 2.255574 19 O 5.693405 4.750880 5.089668 5.683391 1.403102 20 H 4.298609 2.504691 2.163369 3.490724 2.267927 21 H 3.484676 3.213700 3.301789 4.277731 3.361942 22 O 6.331569 4.678620 4.795996 5.446616 1.247689 23 O 5.437295 5.347024 5.771147 6.306292 3.429464 16 17 18 19 20 16 C 0.000000 17 C 1.411655 0.000000 18 C 2.299130 1.450136 0.000000 19 O 2.331221 2.331457 1.402997 0.000000 20 H 1.091391 2.246529 3.362133 3.378377 0.000000 21 H 2.245741 1.091322 2.268668 3.378678 2.730183 22 O 2.461453 3.527943 3.429442 2.284020 2.916007 23 O 3.527685 2.461591 1.247772 2.283856 4.567305 21 22 23 21 H 0.000000 22 O 4.566871 0.000000 23 O 2.917289 4.524044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161350 -0.720297 1.508276 2 6 0 1.220015 -1.286114 0.214562 3 6 0 1.257319 1.275462 0.189608 4 6 0 1.182978 0.736249 1.494195 5 1 0 0.339876 -1.115652 2.144046 6 1 0 0.374972 1.168956 2.122827 7 1 0 1.244608 2.388119 0.166955 8 1 0 1.175128 -2.398284 0.212810 9 6 0 2.417593 0.730900 -0.609871 10 1 0 2.376158 1.119312 -1.659852 11 1 0 3.374786 1.098239 -0.155318 12 6 0 2.394956 -0.792114 -0.596550 13 1 0 2.343017 -1.193050 -1.642388 14 1 0 3.339892 -1.181288 -0.134849 15 6 0 -1.560290 -1.116950 -0.203135 16 6 0 -0.454870 -0.714723 -1.050977 17 6 0 -0.431783 0.696739 -1.054400 18 6 0 -1.525168 1.138338 -0.210365 19 8 0 -2.196528 0.022604 0.311949 20 1 0 0.188419 -1.386580 -1.621871 21 1 0 0.229060 1.343273 -1.634283 22 8 0 -1.996585 -2.243541 0.108583 23 8 0 -1.926701 2.279939 0.093700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365489 0.8146584 0.6297431 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 465.3840449222 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000685 0.005268 -0.001044 Ang= -0.62 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) = 0.330071738978E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029049112 0.052459992 -0.054565845 2 6 -0.042421752 -0.046555588 0.069180965 3 6 -0.063121444 0.007108940 0.069268783 4 6 0.055887567 -0.021572231 -0.054588611 5 1 -0.012374465 -0.014462815 0.018738377 6 1 -0.018723121 0.003151942 0.018678419 7 1 0.010433602 0.000884763 -0.014652447 8 1 0.008381006 0.005819723 -0.014430720 9 6 0.010783889 -0.000868451 -0.013484080 10 1 0.000588115 -0.000343344 0.001259687 11 1 -0.000970911 0.001205597 -0.000499885 12 6 0.008007881 0.008112614 -0.013889350 13 1 -0.000485371 0.000108920 0.000932999 14 1 0.000116026 -0.001416504 -0.000364394 15 6 0.008177719 -0.069518128 -0.032658340 16 6 -0.004993120 0.032051818 0.033749450 17 6 0.018289273 -0.026265232 0.032281826 18 6 -0.038936817 0.058314794 -0.032711842 19 8 -0.007507772 -0.002861800 -0.011912694 20 1 0.014491177 0.002958806 -0.011285845 21 1 0.013227292 0.007232772 -0.011500069 22 8 -0.011911583 0.050824072 0.011180488 23 8 0.024013696 -0.046370662 0.011273130 ------------------------------------------------------------------- Cartesian Forces: Max 0.069518128 RMS 0.028550503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052503202 RMS 0.008567445 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 --- -0.08826 0.00146 0.00268 0.00415 0.00582 Eigenvalues --- 0.00767 0.00797 0.00944 0.01149 0.01383 Eigenvalues --- 0.01485 0.01516 0.01704 0.01783 0.02059 Eigenvalues --- 0.02329 0.02716 0.03082 0.03106 0.03350 Eigenvalues --- 0.03401 0.03633 0.03686 0.03805 0.03903 Eigenvalues --- 0.04103 0.04699 0.04942 0.05578 0.06030 Eigenvalues --- 0.06763 0.07153 0.07621 0.07947 0.09667 Eigenvalues --- 0.10390 0.12417 0.13982 0.14221 0.19483 Eigenvalues --- 0.20587 0.21796 0.22787 0.24133 0.27359 Eigenvalues --- 0.27955 0.31036 0.31631 0.32024 0.32245 Eigenvalues --- 0.32400 0.32931 0.33254 0.34008 0.35545 Eigenvalues --- 0.36141 0.36733 0.40876 0.45285 0.49018 Eigenvalues --- 0.57504 0.64460 0.84657 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 R7 1 0.53271 0.49379 0.23127 -0.20497 0.17793 D88 R8 R1 R23 D87 1 0.17376 -0.16192 -0.15824 -0.13946 -0.13820 RFO step: Lambda0=1.616291728D-04 Lambda=-6.38926511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02183650 RMS(Int)= 0.00155337 Iteration 2 RMS(Cart)= 0.00135266 RMS(Int)= 0.00098859 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00098859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67066 -0.01635 0.00000 -0.00076 -0.00022 2.67045 R2 2.75291 -0.01483 0.00000 -0.05095 -0.04951 2.70340 R3 2.10034 -0.00232 0.00000 -0.00847 -0.00847 2.09187 R4 2.10341 -0.00215 0.00000 -0.00865 -0.00865 2.09477 R5 2.85494 -0.00313 0.00000 -0.01964 -0.02020 2.83474 R6 4.11132 0.00236 0.00000 0.03240 0.03202 4.14334 R7 3.98493 0.00715 0.00000 0.07398 0.07336 4.05829 R8 2.67129 -0.01642 0.00000 -0.00032 0.00034 2.67163 R9 2.10319 -0.00220 0.00000 -0.00903 -0.00903 2.09416 R10 2.85464 -0.00369 0.00000 -0.01851 -0.01878 2.83587 R11 4.11229 0.00247 0.00000 0.03525 0.03502 4.14731 R12 3.95874 0.00898 0.00000 0.09386 0.09361 4.05234 R13 2.10031 -0.00230 0.00000 -0.00839 -0.00839 2.09192 R14 2.11703 0.00025 0.00000 0.00067 0.00067 2.11770 R15 2.11934 0.00032 0.00000 0.00296 0.00296 2.12230 R16 2.87851 0.00125 0.00000 0.00459 0.00423 2.88274 R17 2.11888 0.00049 0.00000 0.00180 0.00187 2.12074 R18 2.11913 0.00034 0.00000 0.00292 0.00292 2.12205 R19 4.08818 -0.00097 0.00000 0.00999 0.01102 4.09920 R20 2.74015 0.03344 0.00000 0.03923 0.03927 2.77942 R21 2.65148 0.00567 0.00000 0.00822 0.00812 2.65960 R22 2.35779 -0.05247 0.00000 -0.04679 -0.04679 2.31100 R23 2.66764 -0.00867 0.00000 -0.02445 -0.02542 2.64222 R24 2.06243 0.00180 0.00000 0.00143 0.00186 2.06429 R25 2.74036 0.03342 0.00000 0.03935 0.03938 2.77974 R26 2.06230 0.00237 0.00000 0.00057 0.00054 2.06284 R27 2.65128 0.00578 0.00000 0.00835 0.00825 2.65953 R28 2.35795 -0.05250 0.00000 -0.04746 -0.04746 2.31049 A1 1.97234 0.00558 0.00000 0.02763 0.02618 1.99851 A2 1.99533 0.00922 0.00000 0.04761 0.04418 2.03951 A3 1.95213 -0.00033 0.00000 0.03405 0.02997 1.98209 A4 1.98210 0.00622 0.00000 0.04069 0.03731 2.01941 A5 1.97452 0.00755 0.00000 0.04467 0.04149 2.01601 A6 1.97728 -0.01245 0.00000 -0.08397 -0.08266 1.89462 A7 2.49141 -0.01258 0.00000 -0.09023 -0.08902 2.40239 A8 1.93610 0.00132 0.00000 0.02487 0.02299 1.95910 A9 1.80335 -0.00143 0.00000 -0.01347 -0.01335 1.79000 A10 1.50204 -0.00235 0.00000 -0.01677 -0.01707 1.48497 A11 1.77270 -0.00337 0.00000 -0.02715 -0.02638 1.74632 A12 1.49921 -0.00196 0.00000 -0.00779 -0.00727 1.49194 A13 1.98180 0.00606 0.00000 0.04017 0.03689 2.01870 A14 1.97286 0.00741 0.00000 0.04290 0.03983 2.01269 A15 1.96635 -0.01224 0.00000 -0.08207 -0.08088 1.88547 A16 2.48168 -0.01229 0.00000 -0.08960 -0.08879 2.39289 A17 1.93734 0.00158 0.00000 0.02737 0.02509 1.96243 A18 1.81870 -0.00163 0.00000 -0.01636 -0.01617 1.80253 A19 1.51508 -0.00259 0.00000 -0.01889 -0.01913 1.49595 A20 1.76987 -0.00329 0.00000 -0.02629 -0.02530 1.74457 A21 1.49863 -0.00182 0.00000 -0.00523 -0.00442 1.49421 A22 1.97261 0.00563 0.00000 0.02876 0.02741 2.00002 A23 1.95304 -0.00025 0.00000 0.03385 0.02963 1.98267 A24 1.99513 0.00915 0.00000 0.04705 0.04359 2.03873 A25 1.92052 0.00116 0.00000 0.00276 0.00288 1.92340 A26 1.89966 -0.00156 0.00000 -0.01136 -0.01086 1.88880 A27 1.92239 0.00047 0.00000 0.01816 0.01707 1.93946 A28 1.87326 -0.00011 0.00000 -0.00058 -0.00078 1.87248 A29 1.93296 0.00124 0.00000 -0.00310 -0.00240 1.93056 A30 1.91413 -0.00128 0.00000 -0.00668 -0.00678 1.90736 A31 1.92111 -0.00009 0.00000 0.01757 0.01710 1.93820 A32 1.92605 0.00194 0.00000 0.00289 0.00264 1.92869 A33 1.89738 -0.00166 0.00000 -0.01231 -0.01208 1.88530 A34 1.92843 0.00089 0.00000 -0.00338 -0.00284 1.92559 A35 1.91566 -0.00092 0.00000 -0.00617 -0.00647 1.90919 A36 1.87440 -0.00023 0.00000 0.00066 0.00085 1.87526 A37 1.64013 -0.00004 0.00000 0.01090 0.01082 1.65095 A38 1.91245 0.00046 0.00000 -0.00860 -0.00859 1.90386 A39 2.29579 0.01136 0.00000 0.03496 0.03495 2.33074 A40 2.07494 -0.01182 0.00000 -0.02636 -0.02637 2.04857 A41 1.74560 -0.00089 0.00000 -0.01043 -0.01000 1.73560 A42 1.82494 0.00115 0.00000 0.01493 0.01441 1.83935 A43 1.86632 -0.00035 0.00000 0.00501 0.00504 1.87136 A44 2.19498 -0.00290 0.00000 -0.02593 -0.02652 2.16846 A45 2.22007 0.00306 0.00000 0.01882 0.01876 2.23883 A46 1.85169 0.00070 0.00000 0.00871 0.00792 1.85961 A47 1.74318 -0.00070 0.00000 -0.00900 -0.00844 1.73473 A48 1.86579 -0.00038 0.00000 0.00498 0.00503 1.87083 A49 2.21873 0.00324 0.00000 0.02021 0.02015 2.23888 A50 2.19621 -0.00314 0.00000 -0.02806 -0.02888 2.16733 A51 1.91273 0.00046 0.00000 -0.00869 -0.00868 1.90405 A52 2.29572 0.01140 0.00000 0.03509 0.03509 2.33081 A53 2.07473 -0.01186 0.00000 -0.02641 -0.02642 2.04832 A54 1.86735 -0.00021 0.00000 0.00716 0.00701 1.87436 A55 1.06647 -0.00077 0.00000 -0.01534 -0.01553 1.05093 A56 2.13758 -0.00415 0.00000 -0.04368 -0.04340 2.09418 D1 -3.11319 0.00277 0.00000 0.02511 0.02573 -3.08746 D2 0.94296 -0.01117 0.00000 -0.08457 -0.08682 0.85614 D3 -1.06271 -0.00358 0.00000 -0.02356 -0.02477 -1.08748 D4 -1.07592 -0.00591 0.00000 -0.04363 -0.04357 -1.11949 D5 -0.85356 0.01602 0.00000 0.14366 0.14550 -0.70806 D6 -3.08060 0.00208 0.00000 0.03399 0.03295 -3.04765 D7 1.19692 0.00967 0.00000 0.09499 0.09500 1.29192 D8 1.18371 0.00734 0.00000 0.07493 0.07620 1.25990 D9 0.00057 0.00000 0.00000 0.00022 0.00014 0.00070 D10 2.28287 0.01773 0.00000 0.12305 0.12356 2.40643 D11 -2.28094 -0.01767 0.00000 -0.12232 -0.12292 -2.40386 D12 0.00136 0.00006 0.00000 0.00050 0.00050 0.00187 D13 -0.91530 0.01369 0.00000 0.08788 0.08928 -0.82602 D14 -3.04831 0.01133 0.00000 0.07846 0.07944 -2.96887 D15 1.18346 0.01148 0.00000 0.08332 0.08406 1.26752 D16 3.11700 -0.00231 0.00000 -0.02672 -0.02643 3.09057 D17 0.98399 -0.00466 0.00000 -0.03614 -0.03626 0.94772 D18 -1.06743 -0.00451 0.00000 -0.03129 -0.03165 -1.09907 D19 1.20975 0.00044 0.00000 -0.00732 -0.00637 1.20337 D20 -0.92327 -0.00191 0.00000 -0.01674 -0.01621 -0.93948 D21 -2.97468 -0.00176 0.00000 -0.01188 -0.01159 -2.98627 D22 1.64755 0.00114 0.00000 -0.00286 -0.00221 1.64534 D23 -0.48546 -0.00122 0.00000 -0.01228 -0.01205 -0.49751 D24 -2.53688 -0.00107 0.00000 -0.00742 -0.00743 -2.54431 D25 -0.95210 0.00031 0.00000 0.00214 0.00279 -0.94931 D26 0.97781 -0.00004 0.00000 0.00819 0.00880 0.98660 D27 1.20018 -0.00007 0.00000 -0.00453 -0.00410 1.19608 D28 3.13008 -0.00041 0.00000 0.00153 0.00191 3.13199 D29 -3.07522 -0.00032 0.00000 0.00814 0.00725 -3.06798 D30 -1.14532 -0.00067 0.00000 0.01420 0.01325 -1.13207 D31 2.42276 0.00150 0.00000 0.00607 0.00558 2.42834 D32 -1.68132 -0.00111 0.00000 -0.01980 -0.01822 -1.69953 D33 0.26198 0.00066 0.00000 0.00780 0.00775 0.26972 D34 3.11238 -0.00280 0.00000 -0.02646 -0.02674 3.08564 D35 0.85137 -0.01618 0.00000 -0.14545 -0.14696 0.70441 D36 -0.94375 0.01119 0.00000 0.08446 0.08651 -0.85724 D37 3.07842 -0.00219 0.00000 -0.03453 -0.03371 3.04471 D38 1.04998 0.00382 0.00000 0.02533 0.02663 1.07662 D39 -1.21103 -0.00956 0.00000 -0.09365 -0.09359 -1.30462 D40 1.06070 0.00653 0.00000 0.04818 0.04785 1.10855 D41 -1.20031 -0.00685 0.00000 -0.07081 -0.07238 -1.27269 D42 3.05355 -0.01083 0.00000 -0.07608 -0.07685 2.97670 D43 -1.18143 -0.01122 0.00000 -0.08187 -0.08250 -1.26393 D44 0.91766 -0.01348 0.00000 -0.08609 -0.08733 0.83033 D45 -0.97950 0.00503 0.00000 0.03835 0.03859 -0.94091 D46 1.06872 0.00464 0.00000 0.03256 0.03293 1.10165 D47 -3.11538 0.00238 0.00000 0.02834 0.02811 -3.08727 D48 0.94415 0.00216 0.00000 0.01693 0.01651 0.96066 D49 2.99236 0.00177 0.00000 0.01114 0.01085 3.00321 D50 -1.19174 -0.00049 0.00000 0.00692 0.00603 -1.18571 D51 0.50363 0.00135 0.00000 0.01306 0.01319 0.51682 D52 2.55184 0.00097 0.00000 0.00726 0.00753 2.55937 D53 -1.63226 -0.00129 0.00000 0.00305 0.00271 -1.62955 D54 -0.98347 0.00008 0.00000 -0.00694 -0.00748 -0.99095 D55 0.95279 -0.00039 0.00000 -0.00235 -0.00290 0.94990 D56 -3.13939 0.00083 0.00000 0.00225 0.00155 -3.13783 D57 -1.20312 0.00036 0.00000 0.00684 0.00614 -1.19699 D58 1.13050 0.00091 0.00000 -0.01202 -0.01110 1.11940 D59 3.06676 0.00044 0.00000 -0.00743 -0.00652 3.06024 D60 -0.00179 -0.00016 0.00000 -0.00173 -0.00180 -0.00359 D61 2.12982 0.00282 0.00000 0.01144 0.01123 2.14105 D62 -2.08947 0.00251 0.00000 0.00639 0.00661 -2.08286 D63 -2.13032 -0.00277 0.00000 -0.01540 -0.01552 -2.14583 D64 0.00129 0.00021 0.00000 -0.00223 -0.00248 -0.00119 D65 2.06519 -0.00010 0.00000 -0.00728 -0.00710 2.05809 D66 2.08855 -0.00259 0.00000 -0.00864 -0.00893 2.07962 D67 -2.06303 0.00039 0.00000 0.00453 0.00411 -2.05893 D68 0.00087 0.00008 0.00000 -0.00052 -0.00052 0.00035 D69 0.47211 0.00214 0.00000 0.02022 0.02005 0.49216 D70 -1.65659 0.00035 0.00000 -0.00161 -0.00144 -1.65803 D71 2.53764 0.00109 0.00000 0.00741 0.00749 2.54513 D72 -0.35640 -0.00037 0.00000 -0.00802 -0.00781 -0.36421 D73 0.54902 -0.00016 0.00000 -0.00255 -0.00261 0.54641 D74 1.88933 0.00037 0.00000 0.00894 0.00861 1.89794 D75 -0.00787 -0.00043 0.00000 -0.00474 -0.00464 -0.01251 D76 -3.08836 0.00268 0.00000 0.02971 0.02920 -3.05916 D77 -1.25546 0.00003 0.00000 0.00566 0.00546 -1.25001 D78 3.13052 -0.00078 0.00000 -0.00801 -0.00779 3.12273 D79 0.05002 0.00233 0.00000 0.02643 0.02605 0.07607 D80 0.01450 0.00088 0.00000 0.00820 0.00798 0.02249 D81 -3.12435 0.00113 0.00000 0.01087 0.01043 -3.11392 D82 0.00585 -0.00015 0.00000 -0.00119 -0.00111 0.00474 D83 -1.84276 0.00049 0.00000 0.00345 0.00317 -1.83959 D84 1.37090 0.00477 0.00000 0.04705 0.04749 1.41839 D85 1.84683 -0.00081 0.00000 -0.00513 -0.00470 1.84213 D86 -0.00178 -0.00017 0.00000 -0.00050 -0.00042 -0.00220 D87 -3.07130 0.00411 0.00000 0.04311 0.04390 -3.02741 D88 -1.35701 -0.00426 0.00000 -0.04228 -0.04244 -1.39945 D89 3.07756 -0.00361 0.00000 -0.03764 -0.03816 3.03940 D90 0.00805 0.00067 0.00000 0.00596 0.00616 0.01420 D91 -2.33932 -0.00173 0.00000 -0.01080 -0.01028 -2.34959 D92 0.87568 0.00219 0.00000 0.03154 0.03192 0.90759 D93 -1.91429 0.00036 0.00000 -0.00188 -0.00145 -1.91574 D94 1.22987 0.00053 0.00000 0.00100 0.00130 1.23117 D95 0.01087 0.00073 0.00000 0.00558 0.00535 0.01622 D96 -3.12816 0.00091 0.00000 0.00846 0.00810 -3.12005 D97 3.08158 -0.00314 0.00000 -0.03478 -0.03419 3.04739 D98 -0.05745 -0.00296 0.00000 -0.03189 -0.03143 -0.08888 D99 -0.01564 -0.00098 0.00000 -0.00849 -0.00822 -0.02386 D100 3.12376 -0.00110 0.00000 -0.01086 -0.01037 3.11339 Item Value Threshold Converged? Maximum Force 0.052503 0.000450 NO RMS Force 0.008567 0.000300 NO Maximum Displacement 0.124316 0.001800 NO RMS Displacement 0.021741 0.001200 NO Predicted change in Energy=-3.711558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153790 -1.578556 0.150603 2 6 0 -1.768519 -1.699601 0.402267 3 6 0 -2.656244 0.749579 0.397431 4 6 0 -3.641210 -0.233577 0.148469 5 1 0 -3.570341 -2.201537 -0.664113 6 1 0 -4.360842 -0.024297 -0.666254 7 1 0 -3.003355 1.800695 0.345137 8 1 0 -1.359512 -2.728827 0.355548 9 6 0 -1.781223 0.493932 1.589494 10 1 0 -0.930942 1.223641 1.609044 11 1 0 -2.391137 0.667320 2.516440 12 6 0 -1.259008 -0.939376 1.590839 13 1 0 -0.136938 -0.945472 1.609889 14 1 0 -1.614283 -1.464705 2.517555 15 6 0 -1.263139 -1.361381 -2.365208 16 6 0 -0.676239 -0.679225 -1.201818 17 6 0 -1.159871 0.632672 -1.203737 18 6 0 -2.045562 0.767801 -2.370382 19 8 0 -2.105793 -0.464313 -3.047836 20 1 0 0.072332 -1.123474 -0.541843 21 1 0 -0.870917 1.460872 -0.553966 22 8 0 -1.155718 -2.490549 -2.822364 23 8 0 -2.693626 1.695655 -2.832971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413139 0.000000 3 C 2.393468 2.605103 0.000000 4 C 1.430578 2.391780 1.413767 0.000000 5 H 1.106970 2.153060 3.266732 2.130300 0.000000 6 H 2.130716 3.266269 2.153129 1.106996 2.316306 7 H 3.388187 3.712163 1.108181 2.140981 4.166284 8 H 2.141158 1.108502 3.712489 3.387522 2.491085 9 C 2.872204 2.494245 1.500677 2.462798 3.942746 10 H 3.862695 3.271573 2.160881 3.406218 4.885235 11 H 3.350043 3.234145 2.137112 2.825170 4.442610 12 C 2.464351 1.500082 2.495808 2.872885 3.467004 13 H 3.410529 2.165437 3.269580 3.862961 4.305466 14 H 2.825864 2.133872 3.237848 3.352116 3.806849 15 C 3.154525 2.833499 3.745540 3.639469 2.987101 16 C 2.962448 2.192562 2.918818 3.288302 3.313969 17 C 3.271006 2.896411 2.194662 2.955654 3.759562 18 C 3.617862 3.721882 2.834441 3.145387 3.748770 19 O 3.545398 3.680067 3.694102 3.553464 3.293173 20 H 3.330832 2.147556 3.440304 3.880573 3.800821 21 H 3.866012 3.421791 2.144408 3.322513 4.551073 22 O 3.696289 3.376295 4.808023 4.483017 3.251458 23 O 4.453529 4.780204 3.366297 3.675436 4.545403 6 7 8 9 10 6 H 0.000000 7 H 2.489233 0.000000 8 H 4.167318 4.818599 0.000000 9 C 3.465746 2.179371 3.476585 0.000000 10 H 4.300993 2.495065 4.168564 1.120641 0.000000 11 H 3.806260 2.524659 4.155421 1.123070 1.806940 12 C 3.943755 3.478865 2.176736 1.525478 2.187830 13 H 4.885771 4.166218 2.499683 2.185400 2.309869 14 H 4.444660 4.160740 2.517378 2.173804 2.918827 15 C 3.777565 4.513651 3.046590 4.398894 4.752617 16 C 3.780484 3.736113 2.663291 3.223152 3.403926 17 C 3.311602 2.676140 3.710917 2.864868 2.883295 18 C 2.981944 3.059131 4.486398 3.978128 4.157644 19 O 3.309198 4.177097 4.155476 4.746410 5.090775 20 H 4.569102 4.335591 2.330804 3.254884 3.337937 21 H 3.794457 2.339050 4.315034 2.521517 2.176808 22 O 4.583015 5.644608 3.193342 5.363103 5.786459 23 O 3.229939 3.194892 5.614495 4.672774 4.802223 11 12 13 14 15 11 H 0.000000 12 C 2.172539 0.000000 13 H 2.916221 1.122249 0.000000 14 H 2.269148 1.122940 1.809975 0.000000 15 C 5.405414 3.978493 4.152434 4.896464 0.000000 16 C 4.310394 2.864651 2.875313 3.915436 1.470805 17 C 3.918793 3.207931 3.384291 4.295754 2.309962 18 C 4.900056 4.384563 4.735051 5.390920 2.268398 19 O 5.685348 4.739201 5.079597 5.675909 1.407401 20 H 4.316100 2.520851 2.169201 3.510132 2.272607 21 H 3.516843 3.242220 3.318356 4.306487 3.376322 22 O 6.324652 4.679013 4.803128 5.456865 1.222927 23 O 5.455746 5.345241 5.766386 6.307217 3.407428 16 17 18 19 20 16 C 0.000000 17 C 1.398205 0.000000 18 C 2.309648 1.470975 0.000000 19 O 2.344695 2.344961 1.407364 0.000000 20 H 1.092374 2.245101 3.377270 3.385073 0.000000 21 H 2.244466 1.091610 2.271455 3.383879 2.751129 22 O 2.477290 3.517738 3.407778 2.249247 2.928784 23 O 3.517181 2.477244 1.222656 2.248816 4.565882 21 22 23 21 H 0.000000 22 O 4.565136 0.000000 23 O 2.927670 4.459773 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071958 -0.708315 1.500537 2 6 0 1.252138 -1.305638 0.232585 3 6 0 1.281243 1.299237 0.214215 4 6 0 1.088458 0.722131 1.490350 5 1 0 0.282980 -1.137210 2.147796 6 1 0 0.311077 1.178876 2.132614 7 1 0 1.241828 2.406096 0.177132 8 1 0 1.189360 -2.412112 0.209084 9 6 0 2.427634 0.740071 -0.576450 10 1 0 2.399537 1.129263 -1.626962 11 1 0 3.384058 1.101818 -0.112038 12 6 0 2.408978 -0.785270 -0.568154 13 1 0 2.369924 -1.180398 -1.617817 14 1 0 3.355421 -1.167116 -0.099716 15 6 0 -1.539425 -1.126721 -0.218953 16 6 0 -0.411356 -0.706072 -1.063809 17 6 0 -0.394676 0.692032 -1.066074 18 6 0 -1.514538 1.141532 -0.224869 19 8 0 -2.181899 0.015957 0.293190 20 1 0 0.211142 -1.391147 -1.643851 21 1 0 0.235181 1.359847 -1.656765 22 8 0 -1.995974 -2.216840 0.095298 23 8 0 -1.947500 2.242653 0.083294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483348 0.8197303 0.6349633 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 466.1855161497 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000861 0.007645 -0.001604 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) = -0.153176888426E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038860151 0.029756204 -0.038897704 2 6 -0.046408171 -0.036397573 0.049787057 3 6 -0.059249577 -0.003777556 0.050049005 4 6 0.048738230 0.002536615 -0.039081392 5 1 -0.009175459 -0.012589378 0.015344005 6 1 -0.015039679 0.003746103 0.015257243 7 1 0.007978646 0.000982057 -0.011788953 8 1 0.006445907 0.004153848 -0.011751899 9 6 0.008116654 -0.002435189 -0.009310598 10 1 0.000437625 -0.000370386 0.000954133 11 1 -0.000326309 0.001114028 -0.000081267 12 6 0.005109753 0.007987522 -0.009312221 13 1 -0.001003257 -0.000020541 0.000812770 14 1 0.000697549 -0.000840665 0.000174088 15 6 0.002999976 -0.015803265 -0.010075813 16 6 -0.004920700 0.015443029 0.018232148 17 6 0.007300294 -0.013961445 0.016691235 18 6 -0.007709777 0.013572572 -0.009825264 19 8 -0.002846502 -0.001176157 -0.005102086 20 1 0.011470216 0.003712331 -0.010295738 21 1 0.011112698 0.004704256 -0.009744632 22 8 -0.003356215 0.005629049 -0.000899331 23 8 0.000767947 -0.005965457 -0.001134782 ------------------------------------------------------------------- Cartesian Forces: Max 0.059249577 RMS 0.018622108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023135929 RMS 0.004712867 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 --- -0.08758 0.00146 0.00292 0.00412 0.00710 Eigenvalues --- 0.00792 0.00912 0.00964 0.01175 0.01409 Eigenvalues --- 0.01472 0.01607 0.01688 0.01834 0.02064 Eigenvalues --- 0.02347 0.02699 0.03077 0.03083 0.03346 Eigenvalues --- 0.03385 0.03610 0.03624 0.03771 0.03879 Eigenvalues --- 0.04052 0.04647 0.04920 0.05496 0.05947 Eigenvalues --- 0.06757 0.07071 0.07569 0.07709 0.09622 Eigenvalues --- 0.10387 0.12314 0.14183 0.14201 0.19450 Eigenvalues --- 0.20583 0.22162 0.22881 0.24172 0.27558 Eigenvalues --- 0.27977 0.31057 0.31611 0.31988 0.32243 Eigenvalues --- 0.32399 0.32895 0.33248 0.34005 0.35541 Eigenvalues --- 0.36143 0.36771 0.40941 0.45442 0.48972 Eigenvalues --- 0.57500 0.65819 0.85050 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 R7 1 0.54091 0.50178 0.22468 -0.19878 0.19611 D88 R8 R1 R12 R23 1 0.16858 -0.15609 -0.15267 0.15064 -0.14417 RFO step: Lambda0=1.681377368D-03 Lambda=-4.26820536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03364081 RMS(Int)= 0.00201993 Iteration 2 RMS(Cart)= 0.00181112 RMS(Int)= 0.00118594 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00118594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67045 -0.02305 0.00000 -0.05910 -0.05822 2.61223 R2 2.70340 0.00109 0.00000 -0.01808 -0.01603 2.68737 R3 2.09187 -0.00076 0.00000 -0.00522 -0.00522 2.08665 R4 2.09477 -0.00098 0.00000 -0.00419 -0.00419 2.09057 R5 2.83474 -0.00135 0.00000 -0.00794 -0.00890 2.82585 R6 4.14334 0.00283 0.00000 -0.04168 -0.04215 4.10119 R7 4.05829 0.00621 0.00000 0.06429 0.06362 4.12191 R8 2.67163 -0.02314 0.00000 -0.05897 -0.05804 2.61359 R9 2.09416 -0.00101 0.00000 -0.00413 -0.00413 2.09002 R10 2.83587 -0.00163 0.00000 -0.00834 -0.00880 2.82707 R11 4.14731 0.00305 0.00000 -0.05030 -0.05048 4.09683 R12 4.05234 0.00788 0.00000 0.09596 0.09540 4.14774 R13 2.09192 -0.00074 0.00000 -0.00527 -0.00527 2.08665 R14 2.11770 0.00011 0.00000 0.00052 0.00052 2.11822 R15 2.12230 0.00028 0.00000 0.00258 0.00258 2.12487 R16 2.88274 -0.00041 0.00000 -0.00175 -0.00270 2.88004 R17 2.12074 0.00015 0.00000 0.00043 0.00025 2.12099 R18 2.12205 0.00032 0.00000 0.00252 0.00252 2.12456 R19 4.09920 0.00053 0.00000 0.01398 0.01510 4.11430 R20 2.77942 0.01581 0.00000 0.02445 0.02452 2.80394 R21 2.65960 0.00325 0.00000 0.00432 0.00406 2.66366 R22 2.31100 -0.00516 0.00000 0.02279 0.02279 2.33379 R23 2.64222 -0.00327 0.00000 0.00158 0.00078 2.64300 R24 2.06429 0.00069 0.00000 0.00065 0.00155 2.06584 R25 2.77974 0.01585 0.00000 0.02469 0.02480 2.80454 R26 2.06284 0.00104 0.00000 0.00056 0.00109 2.06393 R27 2.65953 0.00337 0.00000 0.00353 0.00329 2.66282 R28 2.31049 -0.00450 0.00000 0.02679 0.02679 2.33728 A1 1.99851 0.00373 0.00000 0.02879 0.02735 2.02586 A2 2.03951 0.00441 0.00000 0.04157 0.03644 2.07595 A3 1.98209 0.00075 0.00000 0.03874 0.03328 2.01537 A4 2.01941 0.00387 0.00000 0.03618 0.03252 2.05194 A5 2.01601 0.00438 0.00000 0.04144 0.03784 2.05385 A6 1.89462 -0.00845 0.00000 -0.09448 -0.09276 1.80187 A7 2.40239 -0.00888 0.00000 -0.09557 -0.09445 2.30794 A8 1.95910 0.00109 0.00000 0.02160 0.01965 1.97874 A9 1.79000 -0.00137 0.00000 -0.00956 -0.00965 1.78034 A10 1.48497 -0.00171 0.00000 -0.01669 -0.01688 1.46809 A11 1.74632 -0.00226 0.00000 -0.02314 -0.02244 1.72387 A12 1.49194 -0.00113 0.00000 -0.00680 -0.00613 1.48580 A13 2.01870 0.00376 0.00000 0.03478 0.03130 2.04999 A14 2.01269 0.00429 0.00000 0.04036 0.03718 2.04987 A15 1.88547 -0.00835 0.00000 -0.08992 -0.08836 1.79711 A16 2.39289 -0.00879 0.00000 -0.09193 -0.09166 2.30124 A17 1.96243 0.00122 0.00000 0.02230 0.01997 1.98240 A18 1.80253 -0.00154 0.00000 -0.01599 -0.01606 1.78647 A19 1.49595 -0.00191 0.00000 -0.02044 -0.02054 1.47541 A20 1.74457 -0.00209 0.00000 -0.01905 -0.01813 1.72644 A21 1.49421 -0.00087 0.00000 -0.00432 -0.00296 1.49125 A22 2.00002 0.00389 0.00000 0.02863 0.02715 2.02718 A23 1.98267 0.00073 0.00000 0.03917 0.03354 2.01621 A24 2.03873 0.00432 0.00000 0.04213 0.03697 2.07569 A25 1.92340 0.00061 0.00000 0.00117 0.00148 1.92488 A26 1.88880 -0.00072 0.00000 -0.00801 -0.00743 1.88137 A27 1.93946 0.00043 0.00000 0.01500 0.01343 1.95289 A28 1.87248 -0.00020 0.00000 -0.00246 -0.00274 1.86974 A29 1.93056 0.00092 0.00000 -0.00159 -0.00077 1.92979 A30 1.90736 -0.00112 0.00000 -0.00498 -0.00488 1.90248 A31 1.93820 0.00028 0.00000 0.01521 0.01448 1.95268 A32 1.92869 0.00082 0.00000 0.00216 0.00193 1.93061 A33 1.88530 -0.00087 0.00000 -0.00931 -0.00903 1.87627 A34 1.92559 0.00076 0.00000 -0.00336 -0.00273 1.92285 A35 1.90919 -0.00096 0.00000 -0.00552 -0.00566 1.90353 A36 1.87526 -0.00010 0.00000 0.00007 0.00023 1.87548 A37 1.65095 0.00056 0.00000 0.01014 0.01004 1.66099 A38 1.90386 -0.00042 0.00000 -0.00301 -0.00292 1.90094 A39 2.33074 0.00498 0.00000 0.01013 0.01008 2.34082 A40 2.04857 -0.00456 0.00000 -0.00713 -0.00717 2.04140 A41 1.73560 -0.00036 0.00000 -0.01713 -0.01692 1.71868 A42 1.83935 0.00052 0.00000 0.01535 0.01480 1.85416 A43 1.87136 0.00007 0.00000 -0.00007 -0.00002 1.87135 A44 2.16846 -0.00217 0.00000 -0.01999 -0.02056 2.14790 A45 2.23883 0.00186 0.00000 0.01430 0.01299 2.25182 A46 1.85961 0.00000 0.00000 0.00877 0.00784 1.86746 A47 1.73473 -0.00013 0.00000 -0.01635 -0.01593 1.71881 A48 1.87083 0.00007 0.00000 -0.00021 -0.00030 1.87053 A49 2.23888 0.00195 0.00000 0.01076 0.00925 2.24813 A50 2.16733 -0.00236 0.00000 -0.01917 -0.02058 2.14675 A51 1.90405 -0.00047 0.00000 -0.00283 -0.00269 1.90136 A52 2.33081 0.00501 0.00000 0.00899 0.00892 2.33973 A53 2.04832 -0.00454 0.00000 -0.00617 -0.00624 2.04207 A54 1.87436 0.00073 0.00000 0.00575 0.00547 1.87983 A55 1.05093 -0.00093 0.00000 -0.01205 -0.01241 1.03852 A56 2.09418 -0.00294 0.00000 -0.06657 -0.06595 2.02823 D1 -3.08746 0.00218 0.00000 0.02812 0.02861 -3.05885 D2 0.85614 -0.00888 0.00000 -0.09383 -0.09596 0.76018 D3 -1.08748 -0.00304 0.00000 -0.02709 -0.02813 -1.11561 D4 -1.11949 -0.00420 0.00000 -0.04510 -0.04519 -1.16468 D5 -0.70806 0.01317 0.00000 0.17582 0.17748 -0.53058 D6 -3.04765 0.00212 0.00000 0.05387 0.05291 -2.99474 D7 1.29192 0.00796 0.00000 0.12061 0.12074 1.41266 D8 1.25990 0.00679 0.00000 0.10260 0.10368 1.36358 D9 0.00070 -0.00001 0.00000 -0.00143 -0.00150 -0.00079 D10 2.40643 0.01222 0.00000 0.14451 0.14540 2.55183 D11 -2.40386 -0.01219 0.00000 -0.14563 -0.14663 -2.55049 D12 0.00187 0.00004 0.00000 0.00031 0.00027 0.00213 D13 -0.82602 0.01021 0.00000 0.09989 0.10104 -0.72498 D14 -2.96887 0.00848 0.00000 0.09213 0.09300 -2.87587 D15 1.26752 0.00865 0.00000 0.09632 0.09696 1.36447 D16 3.09057 -0.00165 0.00000 -0.02405 -0.02381 3.06676 D17 0.94772 -0.00338 0.00000 -0.03181 -0.03185 0.91587 D18 -1.09907 -0.00321 0.00000 -0.02762 -0.02790 -1.12697 D19 1.20337 0.00066 0.00000 -0.00890 -0.00788 1.19549 D20 -0.93948 -0.00108 0.00000 -0.01667 -0.01592 -0.95540 D21 -2.98627 -0.00091 0.00000 -0.01248 -0.01197 -2.99824 D22 1.64534 0.00084 0.00000 -0.00018 0.00010 1.64544 D23 -0.49751 -0.00090 0.00000 -0.00795 -0.00794 -0.50546 D24 -2.54431 -0.00073 0.00000 -0.00375 -0.00399 -2.54830 D25 -0.94931 -0.00011 0.00000 0.01311 0.01348 -0.93583 D26 0.98660 -0.00001 0.00000 0.01125 0.01141 0.99801 D27 1.19608 -0.00045 0.00000 0.00427 0.00469 1.20077 D28 3.13199 -0.00035 0.00000 0.00241 0.00263 3.13462 D29 -3.06798 -0.00045 0.00000 0.01676 0.01554 -3.05244 D30 -1.13207 -0.00035 0.00000 0.01490 0.01347 -1.11860 D31 2.42834 0.00050 0.00000 0.00237 0.00213 2.43048 D32 -1.69953 -0.00096 0.00000 -0.01990 -0.01810 -1.71763 D33 0.26972 0.00050 0.00000 0.00484 0.00486 0.27458 D34 3.08564 -0.00218 0.00000 -0.02627 -0.02652 3.05913 D35 0.70441 -0.01326 0.00000 -0.17557 -0.17699 0.52741 D36 -0.85724 0.00881 0.00000 0.09355 0.09537 -0.76187 D37 3.04471 -0.00227 0.00000 -0.05576 -0.05510 2.98960 D38 1.07662 0.00325 0.00000 0.03488 0.03580 1.11242 D39 -1.30462 -0.00782 0.00000 -0.11443 -0.11467 -1.41929 D40 1.10855 0.00468 0.00000 0.05261 0.05267 1.16122 D41 -1.27269 -0.00640 0.00000 -0.09669 -0.09780 -1.37050 D42 2.97670 -0.00808 0.00000 -0.08377 -0.08447 2.89223 D43 -1.26393 -0.00840 0.00000 -0.09074 -0.09124 -1.35517 D44 0.83033 -0.00998 0.00000 -0.09291 -0.09393 0.73640 D45 -0.94091 0.00365 0.00000 0.03749 0.03754 -0.90337 D46 1.10165 0.00333 0.00000 0.03053 0.03077 1.13242 D47 -3.08727 0.00175 0.00000 0.02836 0.02808 -3.05919 D48 0.96066 0.00126 0.00000 0.01726 0.01656 0.97722 D49 3.00321 0.00095 0.00000 0.01030 0.00980 3.01301 D50 -1.18571 -0.00063 0.00000 0.00813 0.00710 -1.17861 D51 0.51682 0.00105 0.00000 0.01063 0.01111 0.52793 D52 2.55937 0.00073 0.00000 0.00366 0.00434 2.56371 D53 -1.62955 -0.00085 0.00000 0.00149 0.00165 -1.62790 D54 -0.99095 -0.00003 0.00000 -0.00942 -0.00933 -1.00027 D55 0.94990 0.00000 0.00000 -0.01334 -0.01352 0.93637 D56 -3.13783 0.00055 0.00000 0.00316 0.00249 -3.13534 D57 -1.19699 0.00058 0.00000 -0.00076 -0.00170 -1.19869 D58 1.11940 0.00045 0.00000 -0.00917 -0.00794 1.11145 D59 3.06024 0.00048 0.00000 -0.01309 -0.01214 3.04810 D60 -0.00359 -0.00017 0.00000 -0.00467 -0.00468 -0.00826 D61 2.14105 0.00160 0.00000 0.00623 0.00596 2.14701 D62 -2.08286 0.00135 0.00000 0.00096 0.00122 -2.08163 D63 -2.14583 -0.00190 0.00000 -0.01549 -0.01549 -2.16132 D64 -0.00119 -0.00013 0.00000 -0.00458 -0.00486 -0.00605 D65 2.05809 -0.00038 0.00000 -0.00985 -0.00959 2.04849 D66 2.07962 -0.00152 0.00000 -0.00849 -0.00873 2.07089 D67 -2.05893 0.00025 0.00000 0.00242 0.00190 -2.05703 D68 0.00035 0.00000 0.00000 -0.00285 -0.00284 -0.00248 D69 0.49216 0.00161 0.00000 0.01466 0.01458 0.50673 D70 -1.65803 0.00017 0.00000 -0.00383 -0.00330 -1.66133 D71 2.54513 0.00096 0.00000 0.00470 0.00493 2.55006 D72 -0.36421 -0.00047 0.00000 -0.00564 -0.00557 -0.36979 D73 0.54641 -0.00044 0.00000 -0.02338 -0.02312 0.52328 D74 1.89794 0.00019 0.00000 0.00243 0.00211 1.90006 D75 -0.01251 -0.00025 0.00000 -0.00757 -0.00739 -0.01990 D76 -3.05916 0.00211 0.00000 0.05141 0.05085 -3.00831 D77 -1.25001 -0.00008 0.00000 0.00038 0.00019 -1.24982 D78 3.12273 -0.00053 0.00000 -0.00962 -0.00932 3.11341 D79 0.07607 0.00183 0.00000 0.04935 0.04892 0.12499 D80 0.02249 0.00051 0.00000 0.01304 0.01275 0.03524 D81 -3.11392 0.00070 0.00000 0.01464 0.01423 -3.09968 D82 0.00474 -0.00003 0.00000 -0.00256 -0.00246 0.00228 D83 -1.83959 0.00009 0.00000 0.01227 0.01233 -1.82727 D84 1.41839 0.00350 0.00000 0.09502 0.09579 1.51418 D85 1.84213 -0.00020 0.00000 -0.01552 -0.01542 1.82671 D86 -0.00220 -0.00008 0.00000 -0.00069 -0.00063 -0.00284 D87 -3.02741 0.00333 0.00000 0.08206 0.08283 -2.94457 D88 -1.39945 -0.00298 0.00000 -0.08015 -0.08077 -1.48022 D89 3.03940 -0.00286 0.00000 -0.06532 -0.06598 2.97342 D90 0.01420 0.00055 0.00000 0.01743 0.01748 0.03168 D91 -2.34959 -0.00122 0.00000 -0.00888 -0.00893 -2.35853 D92 0.90759 0.00182 0.00000 0.06434 0.06417 0.97177 D93 -1.91574 0.00043 0.00000 0.00569 0.00627 -1.90947 D94 1.23117 0.00060 0.00000 0.00808 0.00845 1.23962 D95 0.01622 0.00040 0.00000 0.00874 0.00848 0.02470 D96 -3.12005 0.00057 0.00000 0.01112 0.01066 -3.10940 D97 3.04739 -0.00249 0.00000 -0.06734 -0.06662 2.98077 D98 -0.08888 -0.00232 0.00000 -0.06496 -0.06445 -0.15333 D99 -0.02386 -0.00056 0.00000 -0.01346 -0.01314 -0.03701 D100 3.11339 -0.00067 0.00000 -0.01536 -0.01485 3.09854 Item Value Threshold Converged? Maximum Force 0.023136 0.000450 NO RMS Force 0.004713 0.000300 NO Maximum Displacement 0.173593 0.001800 NO RMS Displacement 0.033647 0.001200 NO Predicted change in Energy=-2.712478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093110 -1.555387 0.062091 2 6 0 -1.767767 -1.720345 0.418592 3 6 0 -2.666402 0.761102 0.409316 4 6 0 -3.577113 -0.218201 0.056607 5 1 0 -3.526886 -2.220591 -0.705125 6 1 0 -4.335733 0.009996 -0.712611 7 1 0 -2.995812 1.814298 0.335234 8 1 0 -1.343243 -2.739875 0.353809 9 6 0 -1.785165 0.491084 1.587700 10 1 0 -0.935431 1.221670 1.613067 11 1 0 -2.394175 0.659034 2.517888 12 6 0 -1.261098 -0.940027 1.589290 13 1 0 -0.138894 -0.941224 1.609199 14 1 0 -1.615513 -1.459844 2.521044 15 6 0 -1.300231 -1.375459 -2.324222 16 6 0 -0.696125 -0.684033 -1.158638 17 6 0 -1.177546 0.629115 -1.161000 18 6 0 -2.080927 0.762542 -2.330894 19 8 0 -2.155438 -0.477994 -2.995045 20 1 0 0.095300 -1.125843 -0.547474 21 1 0 -0.839590 1.483124 -0.569965 22 8 0 -1.199747 -2.512170 -2.796442 23 8 0 -2.735231 1.696306 -2.810195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382331 0.000000 3 C 2.380917 2.639168 0.000000 4 C 1.422096 2.379329 1.383052 0.000000 5 H 1.104210 2.146506 3.297409 2.142972 0.000000 6 H 2.143525 3.296688 2.146986 1.104208 2.372722 7 H 3.382137 3.742826 1.105993 2.132275 4.200562 8 H 2.133108 1.106282 3.743084 3.381915 2.481793 9 C 2.868143 2.501506 1.496020 2.461384 3.955227 10 H 3.843586 3.282530 2.158101 3.387371 4.892731 11 H 3.379808 3.234327 2.128521 2.868238 4.468007 12 C 2.463183 1.495373 2.502210 2.869508 3.469579 13 H 3.390889 2.162822 3.275046 3.841179 4.297833 14 H 2.870343 2.123993 3.239809 3.385706 3.826258 15 C 2.990197 2.803670 3.728746 3.491674 2.879881 16 C 2.827539 2.170257 2.903255 3.161316 3.252675 17 C 3.152362 2.891960 2.167950 2.821070 3.721296 18 C 3.481909 3.717859 2.802060 2.983386 3.692290 19 O 3.374327 3.653306 3.658704 3.376571 3.187671 20 H 3.274452 2.181223 3.478937 3.830842 3.787289 21 H 3.835413 3.478645 2.194892 3.283464 4.577918 22 O 3.559701 3.359476 4.810641 4.365095 3.142324 23 O 4.353345 4.799433 3.353297 3.548614 4.516650 6 7 8 9 10 6 H 0.000000 7 H 2.479693 0.000000 8 H 4.201672 4.844773 0.000000 9 C 3.468181 2.187517 3.486672 0.000000 10 H 4.294065 2.495844 4.176828 1.120914 0.000000 11 H 3.824529 2.541767 4.164167 1.124434 1.806432 12 C 3.956599 3.488294 2.184632 1.524050 2.186221 13 H 4.889692 4.168678 2.502320 2.182241 2.304908 14 H 4.473986 4.171690 2.531704 2.169339 2.911606 15 C 3.705543 4.485784 3.005883 4.361454 4.730794 16 C 3.731939 3.709701 2.633011 3.179510 3.372139 17 C 3.249386 2.636185 3.697593 2.818440 2.846961 18 C 2.875642 3.008563 4.474231 3.939105 4.132529 19 O 3.193951 4.129357 4.121964 4.698698 5.060827 20 H 4.577276 4.356441 2.342395 3.272548 3.352784 21 H 3.796508 2.361855 4.352097 2.556125 2.200721 22 O 4.531896 5.634853 3.161728 5.346303 5.784047 23 O 3.131312 3.158410 5.623901 4.657968 4.798938 11 12 13 14 15 11 H 0.000000 12 C 2.168676 0.000000 13 H 2.910814 1.122381 0.000000 14 H 2.257425 1.124271 1.811306 0.000000 15 C 5.364877 3.937856 4.124205 4.856246 0.000000 16 C 4.266621 2.817062 2.835062 3.871333 1.483779 17 C 3.874958 3.167535 3.349442 4.255938 2.320874 18 C 4.859993 4.351863 4.711544 5.356950 2.276089 19 O 5.634027 4.693554 5.047781 5.628746 1.409549 20 H 4.333557 2.537735 2.177193 3.529056 2.273026 21 H 3.553970 3.272875 3.334246 4.337909 3.385425 22 O 6.302801 4.659404 4.796140 5.436535 1.234990 23 O 5.438817 5.336552 5.764424 6.295805 3.425075 16 17 18 19 20 16 C 0.000000 17 C 1.398617 0.000000 18 C 2.320440 1.484101 0.000000 19 O 2.354663 2.354928 1.409105 0.000000 20 H 1.093193 2.253093 3.388592 3.387645 0.000000 21 H 2.250264 1.092185 2.271790 3.385033 2.771504 22 O 2.505618 3.541586 3.423003 2.256249 2.942262 23 O 3.542825 2.507015 1.236834 2.257855 4.593075 21 22 23 21 H 0.000000 22 O 4.587950 0.000000 23 O 2.942368 4.479863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933738 -0.707680 1.454995 2 6 0 1.259154 -1.321293 0.259829 3 6 0 1.272094 1.317826 0.250169 4 6 0 0.940221 0.714391 1.449568 5 1 0 0.176508 -1.176641 2.107650 6 1 0 0.189017 1.196036 2.099942 7 1 0 1.206249 2.420661 0.198782 8 1 0 1.183971 -2.424039 0.213366 9 6 0 2.429472 0.751275 -0.509815 10 1 0 2.435388 1.144914 -1.559320 11 1 0 3.373693 1.110471 -0.016078 12 6 0 2.418115 -0.772732 -0.509608 13 1 0 2.411850 -1.159870 -1.563090 14 1 0 3.357616 -1.146896 -0.018361 15 6 0 -1.493641 -1.134895 -0.238107 16 6 0 -0.342110 -0.703262 -1.068329 17 6 0 -0.332579 0.695323 -1.067981 18 6 0 -1.481022 1.141158 -0.240416 19 8 0 -2.143884 0.007563 0.270617 20 1 0 0.250209 -1.395425 -1.672596 21 1 0 0.250847 1.376013 -1.691794 22 8 0 -1.968653 -2.232797 0.068773 23 8 0 -1.944462 2.246997 0.063067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543322 0.8466184 0.6446530 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 468.0955137816 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.001422 0.012410 -0.002130 Ang= -1.45 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) = -0.249139574669E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008264471 0.019542397 -0.032288574 2 6 -0.016706814 -0.030571026 0.041164385 3 6 -0.032597806 0.011483712 0.041043934 4 6 0.018743056 -0.009474150 -0.032131261 5 1 -0.007649240 -0.009012366 0.011155299 6 1 -0.011538824 0.002030311 0.010999772 7 1 0.006281660 0.001804467 -0.008154920 8 1 0.005613012 0.002444125 -0.008227053 9 6 0.006181677 -0.001165139 -0.004528401 10 1 0.000360718 -0.000336310 0.000577177 11 1 0.000015373 0.001136284 -0.000001619 12 6 0.004206248 0.005939360 -0.004247918 13 1 -0.000966719 -0.000340616 0.000636603 14 1 0.001196000 -0.000629662 0.000369543 15 6 0.004988774 -0.027875710 -0.013418126 16 6 -0.004627981 0.008429763 0.005105746 17 6 0.003495202 -0.008865589 0.003548873 18 6 -0.015977770 0.026918275 -0.014925698 19 8 -0.000027484 0.000287811 -0.001782361 20 1 0.008961654 0.004671315 -0.009337977 21 1 0.008932500 0.002305080 -0.008010649 22 8 -0.004640935 0.029822013 0.010471856 23 8 0.017493228 -0.028544344 0.011981368 ------------------------------------------------------------------- Cartesian Forces: Max 0.041164385 RMS 0.014576191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035447159 RMS 0.004438310 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 --- -0.08535 0.00146 0.00288 0.00407 0.00671 Eigenvalues --- 0.00721 0.00821 0.00958 0.01150 0.01379 Eigenvalues --- 0.01422 0.01576 0.01675 0.01814 0.02089 Eigenvalues --- 0.02386 0.02676 0.03044 0.03080 0.03343 Eigenvalues --- 0.03366 0.03588 0.03621 0.03764 0.03833 Eigenvalues --- 0.04013 0.04654 0.04914 0.05347 0.05834 Eigenvalues --- 0.06741 0.06988 0.07413 0.07671 0.09536 Eigenvalues --- 0.10383 0.12185 0.14145 0.14155 0.19550 Eigenvalues --- 0.20586 0.22110 0.22846 0.24183 0.27684 Eigenvalues --- 0.28045 0.31063 0.31543 0.31893 0.32240 Eigenvalues --- 0.32396 0.32808 0.33237 0.34011 0.35533 Eigenvalues --- 0.36145 0.36918 0.41103 0.45684 0.49125 Eigenvalues --- 0.57492 0.66798 0.85974 Eigenvectors required to have negative eigenvalues: R11 R6 R2 R7 D84 1 0.53791 0.50072 0.22774 0.20603 -0.19124 R8 R12 D88 R1 R23 1 -0.16705 0.16572 0.16394 -0.16364 -0.14726 RFO step: Lambda0=1.302081881D-03 Lambda=-2.95858495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.02502523 RMS(Int)= 0.00170238 Iteration 2 RMS(Cart)= 0.00146923 RMS(Int)= 0.00104308 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00104308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61223 0.00678 0.00000 0.05882 0.05919 2.67142 R2 2.68737 0.00154 0.00000 -0.04245 -0.04167 2.64570 R3 2.08665 0.00068 0.00000 -0.00504 -0.00504 2.08162 R4 2.09057 0.00038 0.00000 -0.00485 -0.00485 2.08572 R5 2.82585 0.00189 0.00000 -0.00708 -0.00759 2.81826 R6 4.10119 0.00637 0.00000 -0.01964 -0.02004 4.08115 R7 4.12191 0.00648 0.00000 0.10788 0.10766 4.22958 R8 2.61359 0.00661 0.00000 0.05854 0.05887 2.67246 R9 2.09002 0.00039 0.00000 -0.00454 -0.00454 2.08548 R10 2.82707 0.00178 0.00000 -0.00835 -0.00845 2.81862 R11 4.09683 0.00682 0.00000 -0.03111 -0.03112 4.06571 R12 4.14774 0.00706 0.00000 0.12854 0.12817 4.27591 R13 2.08665 0.00068 0.00000 -0.00510 -0.00510 2.08155 R14 2.11822 0.00007 0.00000 0.00131 0.00131 2.11953 R15 2.12487 0.00016 0.00000 0.00202 0.00202 2.12689 R16 2.88004 0.00203 0.00000 0.00068 0.00045 2.88048 R17 2.12099 -0.00028 0.00000 -0.00007 -0.00052 2.12048 R18 2.12456 0.00022 0.00000 0.00208 0.00208 2.12665 R19 4.11430 0.00086 0.00000 0.03117 0.03165 4.14595 R20 2.80394 0.00271 0.00000 0.01270 0.01278 2.81671 R21 2.66366 -0.00160 0.00000 -0.00219 -0.00249 2.66117 R22 2.33379 -0.03183 0.00000 -0.03726 -0.03726 2.29653 R23 2.64300 -0.00380 0.00000 0.01081 0.01062 2.65362 R24 2.06584 -0.00042 0.00000 -0.00341 -0.00258 2.06326 R25 2.80454 0.00273 0.00000 0.01498 0.01511 2.81965 R26 2.06393 -0.00018 0.00000 -0.00213 -0.00151 2.06242 R27 2.66282 -0.00186 0.00000 0.00061 0.00034 2.66316 R28 2.33728 -0.03545 0.00000 -0.06309 -0.06309 2.27419 A1 2.02586 0.00040 0.00000 0.01845 0.01734 2.04320 A2 2.07595 0.00300 0.00000 0.01377 0.00824 2.08420 A3 2.01537 0.00097 0.00000 0.05347 0.04895 2.06432 A4 2.05194 0.00138 0.00000 0.02181 0.01921 2.07115 A5 2.05385 0.00290 0.00000 0.02108 0.01848 2.07233 A6 1.80187 -0.00438 0.00000 -0.06947 -0.06821 1.73365 A7 2.30794 -0.00539 0.00000 -0.07711 -0.07656 2.23138 A8 1.97874 0.00088 0.00000 0.02526 0.02421 2.00296 A9 1.78034 -0.00072 0.00000 -0.00892 -0.00904 1.77131 A10 1.46809 -0.00070 0.00000 -0.00940 -0.00915 1.45894 A11 1.72387 -0.00280 0.00000 -0.02492 -0.02487 1.69900 A12 1.48580 -0.00147 0.00000 -0.00623 -0.00627 1.47953 A13 2.04999 0.00129 0.00000 0.02163 0.01916 2.06916 A14 2.04987 0.00294 0.00000 0.02069 0.01845 2.06832 A15 1.79711 -0.00441 0.00000 -0.06466 -0.06353 1.73358 A16 2.30124 -0.00545 0.00000 -0.07297 -0.07311 2.22812 A17 1.98240 0.00096 0.00000 0.02431 0.02306 2.00546 A18 1.78647 -0.00071 0.00000 -0.01455 -0.01456 1.77191 A19 1.47541 -0.00092 0.00000 -0.01241 -0.01211 1.46330 A20 1.72644 -0.00280 0.00000 -0.02160 -0.02148 1.70496 A21 1.49125 -0.00120 0.00000 -0.00551 -0.00489 1.48636 A22 2.02718 0.00043 0.00000 0.01762 0.01645 2.04363 A23 2.01621 0.00094 0.00000 0.05344 0.04890 2.06511 A24 2.07569 0.00297 0.00000 0.01432 0.00881 2.08451 A25 1.92488 0.00012 0.00000 -0.00274 -0.00256 1.92232 A26 1.88137 -0.00067 0.00000 -0.00531 -0.00515 1.87622 A27 1.95289 0.00116 0.00000 0.01898 0.01835 1.97123 A28 1.86974 -0.00008 0.00000 -0.00370 -0.00384 1.86590 A29 1.92979 -0.00042 0.00000 -0.00715 -0.00697 1.92282 A30 1.90248 -0.00018 0.00000 -0.00100 -0.00082 1.90166 A31 1.95268 0.00112 0.00000 0.01871 0.01869 1.97138 A32 1.93061 0.00006 0.00000 -0.00295 -0.00313 1.92749 A33 1.87627 -0.00067 0.00000 -0.00465 -0.00475 1.87152 A34 1.92285 -0.00037 0.00000 -0.00704 -0.00707 1.91578 A35 1.90353 -0.00008 0.00000 -0.00111 -0.00101 1.90252 A36 1.87548 -0.00011 0.00000 -0.00375 -0.00362 1.87187 A37 1.66099 0.00112 0.00000 0.02244 0.02231 1.68330 A38 1.90094 0.00091 0.00000 0.00022 0.00038 1.90132 A39 2.34082 0.00268 0.00000 0.01388 0.01379 2.35460 A40 2.04140 -0.00359 0.00000 -0.01414 -0.01423 2.02717 A41 1.71868 0.00033 0.00000 0.00122 0.00106 1.71974 A42 1.85416 0.00127 0.00000 0.01416 0.01407 1.86823 A43 1.87135 -0.00037 0.00000 -0.00190 -0.00194 1.86941 A44 2.14790 -0.00098 0.00000 -0.01446 -0.01600 2.13189 A45 2.25182 0.00097 0.00000 0.00176 -0.00112 2.25070 A46 1.86746 0.00112 0.00000 0.01068 0.01032 1.87778 A47 1.71881 0.00061 0.00000 0.00086 0.00092 1.71973 A48 1.87053 -0.00051 0.00000 -0.00274 -0.00294 1.86759 A49 2.24813 0.00145 0.00000 -0.00257 -0.00557 2.24256 A50 2.14675 -0.00143 0.00000 -0.01507 -0.01776 2.12899 A51 1.90136 0.00106 0.00000 -0.00108 -0.00085 1.90051 A52 2.33973 0.00271 0.00000 0.01946 0.01933 2.35906 A53 2.04207 -0.00377 0.00000 -0.01841 -0.01853 2.02354 A54 1.87983 -0.00111 0.00000 0.00500 0.00477 1.88461 A55 1.03852 -0.00059 0.00000 -0.02221 -0.02224 1.01629 A56 2.02823 -0.00137 0.00000 -0.07531 -0.07500 1.95323 D1 -3.05885 0.00184 0.00000 0.02925 0.02958 -3.02927 D2 0.76018 -0.00616 0.00000 -0.08158 -0.08209 0.67809 D3 -1.11561 -0.00126 0.00000 -0.01696 -0.01726 -1.13286 D4 -1.16468 -0.00232 0.00000 -0.02699 -0.02688 -1.19156 D5 -0.53058 0.00935 0.00000 0.18903 0.18924 -0.34134 D6 -2.99474 0.00135 0.00000 0.07820 0.07757 -2.91718 D7 1.41266 0.00625 0.00000 0.14281 0.14240 1.55506 D8 1.36358 0.00518 0.00000 0.13279 0.13278 1.49636 D9 -0.00079 0.00001 0.00000 -0.00128 -0.00125 -0.00204 D10 2.55183 0.00796 0.00000 0.14010 0.14298 2.69481 D11 -2.55049 -0.00797 0.00000 -0.14188 -0.14477 -2.69527 D12 0.00213 -0.00002 0.00000 -0.00051 -0.00055 0.00159 D13 -0.72498 0.00559 0.00000 0.08120 0.08136 -0.64362 D14 -2.87587 0.00523 0.00000 0.07910 0.07942 -2.79645 D15 1.36447 0.00572 0.00000 0.08792 0.08818 1.45265 D16 3.06676 -0.00224 0.00000 -0.02393 -0.02432 3.04244 D17 0.91587 -0.00259 0.00000 -0.02603 -0.02626 0.88961 D18 -1.12697 -0.00210 0.00000 -0.01721 -0.01750 -1.14447 D19 1.19549 -0.00029 0.00000 -0.00886 -0.00827 1.18722 D20 -0.95540 -0.00064 0.00000 -0.01096 -0.01021 -0.96561 D21 -2.99824 -0.00015 0.00000 -0.00214 -0.00145 -2.99970 D22 1.64544 -0.00067 0.00000 -0.00697 -0.00737 1.63806 D23 -0.50546 -0.00102 0.00000 -0.00907 -0.00931 -0.51477 D24 -2.54830 -0.00053 0.00000 -0.00024 -0.00056 -2.54886 D25 -0.93583 0.00105 0.00000 0.00752 0.00806 -0.92776 D26 0.99801 0.00112 0.00000 0.00975 0.01023 1.00824 D27 1.20077 0.00052 0.00000 0.00001 0.00027 1.20105 D28 3.13462 0.00059 0.00000 0.00224 0.00244 3.13705 D29 -3.05244 0.00038 0.00000 0.01648 0.01587 -3.03657 D30 -1.11860 0.00045 0.00000 0.01871 0.01803 -1.10057 D31 2.43048 0.00048 0.00000 -0.00810 -0.00766 2.42281 D32 -1.71763 -0.00069 0.00000 -0.02142 -0.02031 -1.73794 D33 0.27458 0.00052 0.00000 0.00647 0.00666 0.28124 D34 3.05913 -0.00193 0.00000 -0.02661 -0.02698 3.03215 D35 0.52741 -0.00941 0.00000 -0.18677 -0.18698 0.34043 D36 -0.76187 0.00609 0.00000 0.08063 0.08094 -0.68093 D37 2.98960 -0.00140 0.00000 -0.07953 -0.07907 2.91053 D38 1.11242 0.00121 0.00000 0.02327 0.02337 1.13579 D39 -1.41929 -0.00627 0.00000 -0.13690 -0.13664 -1.55593 D40 1.16122 0.00273 0.00000 0.03106 0.03119 1.19241 D41 -1.37050 -0.00476 0.00000 -0.12910 -0.12882 -1.49931 D42 2.89223 -0.00511 0.00000 -0.07144 -0.07171 2.82052 D43 -1.35517 -0.00552 0.00000 -0.08042 -0.08060 -1.43577 D44 0.73640 -0.00548 0.00000 -0.07370 -0.07390 0.66249 D45 -0.90337 0.00269 0.00000 0.03082 0.03098 -0.87238 D46 1.13242 0.00228 0.00000 0.02184 0.02209 1.15451 D47 -3.05919 0.00232 0.00000 0.02856 0.02879 -3.03041 D48 0.97722 0.00075 0.00000 0.01075 0.01010 0.98732 D49 3.01301 0.00035 0.00000 0.00177 0.00121 3.01422 D50 -1.17861 0.00039 0.00000 0.00849 0.00790 -1.17070 D51 0.52793 0.00100 0.00000 0.01123 0.01182 0.53975 D52 2.56371 0.00059 0.00000 0.00225 0.00293 2.56664 D53 -1.62790 0.00063 0.00000 0.00898 0.00962 -1.61828 D54 -1.00027 -0.00125 0.00000 -0.00499 -0.00539 -1.00567 D55 0.93637 -0.00126 0.00000 -0.00466 -0.00533 0.93104 D56 -3.13534 -0.00060 0.00000 0.00332 0.00283 -3.13251 D57 -1.19869 -0.00061 0.00000 0.00365 0.00289 -1.19580 D58 1.11145 -0.00051 0.00000 -0.01136 -0.01091 1.10055 D59 3.04810 -0.00052 0.00000 -0.01104 -0.01085 3.03725 D60 -0.00826 -0.00004 0.00000 -0.00473 -0.00468 -0.01294 D61 2.14701 0.00056 0.00000 -0.00042 -0.00065 2.14635 D62 -2.08163 0.00016 0.00000 -0.00974 -0.00972 -2.09135 D63 -2.16132 -0.00071 0.00000 -0.00953 -0.00937 -2.17069 D64 -0.00605 -0.00012 0.00000 -0.00522 -0.00535 -0.01140 D65 2.04849 -0.00052 0.00000 -0.01454 -0.01441 2.03408 D66 2.07089 -0.00027 0.00000 -0.00025 -0.00019 2.07070 D67 -2.05703 0.00033 0.00000 0.00406 0.00383 -2.05319 D68 -0.00248 -0.00007 0.00000 -0.00526 -0.00523 -0.00771 D69 0.50673 0.00177 0.00000 0.02025 0.02075 0.52748 D70 -1.66133 0.00057 0.00000 0.00338 0.00406 -1.65727 D71 2.55006 0.00093 0.00000 0.01087 0.01129 2.56135 D72 -0.36979 -0.00101 0.00000 -0.00852 -0.00888 -0.37867 D73 0.52328 0.00055 0.00000 -0.03674 -0.03606 0.48723 D74 1.90006 0.00122 0.00000 0.00942 0.00935 1.90940 D75 -0.01990 -0.00019 0.00000 -0.00585 -0.00576 -0.02566 D76 -3.00831 0.00202 0.00000 0.08522 0.08493 -2.92339 D77 -1.24982 0.00067 0.00000 0.00209 0.00204 -1.24778 D78 3.11341 -0.00073 0.00000 -0.01319 -0.01307 3.10034 D79 0.12499 0.00147 0.00000 0.07789 0.07761 0.20261 D80 0.03524 0.00044 0.00000 0.01139 0.01127 0.04650 D81 -3.09968 0.00085 0.00000 0.01716 0.01690 -3.08279 D82 0.00228 0.00005 0.00000 -0.00376 -0.00370 -0.00142 D83 -1.82727 -0.00088 0.00000 -0.00791 -0.00769 -1.83495 D84 1.51418 0.00206 0.00000 0.10708 0.10747 1.62166 D85 1.82671 0.00078 0.00000 0.00248 0.00233 1.82904 D86 -0.00284 -0.00015 0.00000 -0.00167 -0.00166 -0.00450 D87 -2.94457 0.00280 0.00000 0.11331 0.11350 -2.83107 D88 -1.48022 -0.00184 0.00000 -0.09776 -0.09835 -1.57857 D89 2.97342 -0.00277 0.00000 -0.10191 -0.10234 2.87108 D90 0.03168 0.00017 0.00000 0.01307 0.01282 0.04451 D91 -2.35853 -0.00175 0.00000 -0.02583 -0.02651 -2.38504 D92 0.97177 0.00116 0.00000 0.08721 0.08607 1.05784 D93 -1.90947 -0.00086 0.00000 -0.00248 -0.00218 -1.91165 D94 1.23962 -0.00054 0.00000 0.00461 0.00477 1.24439 D95 0.02470 0.00044 0.00000 0.00865 0.00853 0.03323 D96 -3.10940 0.00076 0.00000 0.01574 0.01549 -3.09391 D97 2.98077 -0.00189 0.00000 -0.09644 -0.09590 2.88487 D98 -0.15333 -0.00157 0.00000 -0.08934 -0.08894 -0.24227 D99 -0.03701 -0.00053 0.00000 -0.01241 -0.01228 -0.04929 D100 3.09854 -0.00076 0.00000 -0.01796 -0.01756 3.08097 Item Value Threshold Converged? Maximum Force 0.035447 0.000450 NO RMS Force 0.004438 0.000300 NO Maximum Displacement 0.132226 0.001800 NO RMS Displacement 0.024521 0.001200 NO Predicted change in Energy=-1.991750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091747 -1.545639 -0.005074 2 6 0 -1.764379 -1.746854 0.437672 3 6 0 -2.678951 0.780040 0.424243 4 6 0 -3.567873 -0.229068 -0.013364 5 1 0 -3.545481 -2.269031 -0.700940 6 1 0 -4.377548 0.029429 -0.714027 7 1 0 -2.990162 1.834583 0.329387 8 1 0 -1.325611 -2.756161 0.354160 9 6 0 -1.788635 0.489899 1.585221 10 1 0 -0.934515 1.216507 1.607980 11 1 0 -2.388243 0.660093 2.522374 12 6 0 -1.261983 -0.940513 1.587263 13 1 0 -0.139971 -0.931775 1.599084 14 1 0 -1.601647 -1.454782 2.528869 15 6 0 -1.312486 -1.376115 -2.300854 16 6 0 -0.710620 -0.689271 -1.122842 17 6 0 -1.191926 0.629905 -1.123366 18 6 0 -2.089870 0.766328 -2.307188 19 8 0 -2.166614 -0.476431 -2.967298 20 1 0 0.130613 -1.112836 -0.570567 21 1 0 -0.792456 1.498906 -0.597642 22 8 0 -1.216052 -2.484708 -2.789332 23 8 0 -2.719718 1.664773 -2.801535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413655 0.000000 3 C 2.400728 2.687344 0.000000 4 C 1.400045 2.399938 1.414207 0.000000 5 H 1.101544 2.177483 3.363591 2.152838 0.000000 6 H 2.153309 3.363071 2.178143 1.101509 2.444468 7 H 3.398248 3.786947 1.103591 2.170227 4.267271 8 H 2.171094 1.103717 3.786972 3.398384 2.505664 9 C 2.893191 2.514065 1.491547 2.497615 3.990581 10 H 3.858114 3.292386 2.152856 3.413651 4.929221 11 H 3.427560 3.244778 2.121568 2.934639 4.506520 12 C 2.499950 1.491357 2.514103 2.895737 3.495024 13 H 3.415133 2.156833 3.279783 3.852830 4.321557 14 H 2.941007 2.117757 3.253377 3.439676 3.856574 15 C 2.909487 2.800211 3.733951 3.411027 2.888476 16 C 2.766322 2.159651 2.902873 3.099456 3.272626 17 C 3.097239 2.900608 2.151483 2.759541 3.757857 18 C 3.413016 3.735812 2.794266 2.904640 3.729911 19 O 3.282354 3.656445 3.652911 3.278787 3.201729 20 H 3.300107 2.238196 3.530761 3.843218 3.855834 21 H 3.860975 3.542805 2.262715 3.321177 4.667672 22 O 3.485997 3.355391 4.808921 4.280768 3.135943 23 O 4.273797 4.800452 3.345155 3.475614 4.535327 6 7 8 9 10 6 H 0.000000 7 H 2.504423 0.000000 8 H 4.267887 4.883265 0.000000 9 C 3.493000 2.197490 3.502401 0.000000 10 H 4.319183 2.498500 4.184150 1.121605 0.000000 11 H 3.850891 2.559477 4.183435 1.125500 1.805280 12 C 3.992928 3.502858 2.195716 1.524285 2.181834 13 H 4.922545 4.169946 2.506783 2.177025 2.290523 14 H 4.519390 4.193521 2.549342 2.169613 2.903254 15 C 3.726685 4.476757 2.992290 4.337085 4.705692 16 C 3.758992 3.697989 2.613768 3.144227 3.337590 17 C 3.267463 2.606798 3.696809 2.777068 2.805461 18 C 2.883514 2.983827 4.480491 3.913822 4.106829 19 O 3.197085 4.109398 4.115403 4.669271 5.031627 20 H 4.652834 4.385936 2.382484 3.301468 3.362499 21 H 3.876312 2.408729 4.392696 2.602952 2.228160 22 O 4.541237 5.615172 3.157092 5.320982 5.754529 23 O 3.127369 3.147165 5.607727 4.635825 4.778254 11 12 13 14 15 11 H 0.000000 12 C 2.169063 0.000000 13 H 2.905380 1.122108 0.000000 14 H 2.256429 1.125373 1.809567 0.000000 15 C 5.344804 3.912768 4.096552 4.839011 0.000000 16 C 4.233533 2.777011 2.791653 3.836004 1.490540 17 C 3.837122 3.133469 3.310163 4.225235 2.329191 18 C 4.839936 4.331911 4.684508 5.344075 2.279129 19 O 5.610464 4.666664 5.016618 5.611079 1.408231 20 H 4.365111 2.573956 2.193942 3.567093 2.268423 21 H 3.603421 3.308328 3.340591 4.376544 3.381880 22 O 6.283154 4.641253 4.777839 5.430718 1.215273 23 O 5.428007 5.307924 5.723862 6.276537 3.387918 16 17 18 19 20 16 C 0.000000 17 C 1.404236 0.000000 18 C 2.328900 1.492096 0.000000 19 O 2.359499 2.360949 1.409285 0.000000 20 H 1.091828 2.256511 3.387869 3.380323 0.000000 21 H 2.251810 1.091387 2.267708 3.377208 2.770196 22 O 2.501249 3.532257 3.400773 2.228995 2.935721 23 O 3.520797 2.494264 1.203450 2.217692 4.562534 21 22 23 21 H 0.000000 22 O 4.566412 0.000000 23 O 2.932404 4.413543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850237 -0.701781 1.454030 2 6 0 1.274529 -1.346085 0.269434 3 6 0 1.277910 1.341256 0.268033 4 6 0 0.850700 0.698263 1.452952 5 1 0 0.159364 -1.222864 2.135621 6 1 0 0.161568 1.221603 2.134519 7 1 0 1.189118 2.439303 0.202297 8 1 0 1.183312 -2.443958 0.202020 9 6 0 2.426160 0.757803 -0.484175 10 1 0 2.438546 1.149672 -1.535023 11 1 0 3.371679 1.116283 0.010029 12 6 0 2.418566 -0.766445 -0.491713 13 1 0 2.415130 -1.140684 -1.549569 14 1 0 3.363819 -1.140056 -0.008620 15 6 0 -1.469250 -1.134406 -0.248302 16 6 0 -0.298354 -0.701184 -1.062570 17 6 0 -0.290051 0.703025 -1.059762 18 6 0 -1.461306 1.144710 -0.247710 19 8 0 -2.122454 0.006660 0.256087 20 1 0 0.241689 -1.389533 -1.715729 21 1 0 0.231686 1.380556 -1.737897 22 8 0 -1.960907 -2.206417 0.044876 23 8 0 -1.945483 2.207099 0.044168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647122 0.8575365 0.6533048 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 469.2428548152 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001373 0.006435 -0.000923 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) = -0.393970729762E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 6 0.029483058 0.006587018 -0.011052520 2 6 -0.031135666 -0.008903563 0.011994473 3 6 -0.029275134 -0.013414917 0.011635106 4 6 0.026484521 0.013655881 -0.010881387 5 1 -0.004728525 -0.005299176 0.008191972 6 1 -0.006945005 0.001074079 0.008054815 7 1 0.003259901 0.000076245 -0.005033527 8 1 0.002313932 0.001903054 -0.005190214 9 6 0.001482886 -0.001500371 -0.002515996 10 1 0.000153792 -0.000073461 0.000276828 11 1 0.000303611 0.000602051 0.000225403 12 6 -0.000145640 0.002960207 -0.002444633 13 1 -0.000324516 -0.000711492 0.000436741 14 1 0.001051280 -0.000048018 0.000535046 15 6 0.002470069 0.010606456 0.003673770 16 6 -0.007579563 -0.001711080 0.005565368 17 6 -0.004645715 -0.003579764 0.004123377 18 6 0.021354312 -0.024108931 0.014172923 19 8 0.001485641 -0.002082329 -0.000788833 20 1 0.007302717 0.004598084 -0.007356507 21 1 0.006990983 0.001073340 -0.005756431 22 8 0.000783113 -0.011036102 -0.003721660 23 8 -0.020140051 0.029332789 -0.014144111 ------------------------------------------------------------------- Cartesian Forces: Max 0.031135666 RMS 0.010816207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038249354 RMS 0.003928070 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 --- -0.08372 -0.00037 0.00146 0.00308 0.00419 Eigenvalues --- 0.00725 0.00807 0.00944 0.01130 0.01354 Eigenvalues --- 0.01405 0.01558 0.01660 0.01832 0.02051 Eigenvalues --- 0.02335 0.02636 0.02987 0.03079 0.03319 Eigenvalues --- 0.03342 0.03525 0.03595 0.03741 0.03781 Eigenvalues --- 0.03937 0.04529 0.04828 0.05142 0.05619 Eigenvalues --- 0.06686 0.06856 0.07066 0.07595 0.09425 Eigenvalues --- 0.10506 0.12049 0.14079 0.14242 0.19534 Eigenvalues --- 0.20930 0.22078 0.22799 0.24172 0.27699 Eigenvalues --- 0.28211 0.31084 0.31395 0.31777 0.32238 Eigenvalues --- 0.32393 0.32698 0.33224 0.34020 0.35586 Eigenvalues --- 0.36123 0.37076 0.41175 0.46037 0.49216 Eigenvalues --- 0.57497 0.69061 0.86916 Eigenvectors required to have negative eigenvalues: R11 R6 R2 R7 D84 1 -0.53956 -0.50480 -0.22553 -0.21785 0.18539 R12 D88 R8 R1 R23 1 -0.18000 -0.16004 0.15450 0.15081 0.14936 RFO step: Lambda0=6.181657919D-04 Lambda=-2.47474246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02483652 RMS(Int)= 0.00177215 Iteration 2 RMS(Cart)= 0.00147018 RMS(Int)= 0.00103796 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00103795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67142 -0.02036 0.00000 -0.04808 -0.04775 2.62367 R2 2.64570 0.00400 0.00000 -0.00463 -0.00371 2.64199 R3 2.08162 0.00025 0.00000 -0.00164 -0.00164 2.07997 R4 2.08572 -0.00043 0.00000 -0.00155 -0.00155 2.08417 R5 2.81826 -0.00092 0.00000 0.00168 0.00081 2.81907 R6 4.08115 0.00011 0.00000 -0.04522 -0.04642 4.03473 R7 4.22958 0.00347 0.00000 0.13694 0.13704 4.36662 R8 2.67246 -0.02008 0.00000 -0.05056 -0.05003 2.62243 R9 2.08548 -0.00041 0.00000 -0.00125 -0.00125 2.08423 R10 2.81862 -0.00121 0.00000 0.00092 0.00096 2.81957 R11 4.06571 0.00005 0.00000 -0.03174 -0.03186 4.03385 R12 4.27591 0.00402 0.00000 0.13266 0.13296 4.40887 R13 2.08155 0.00023 0.00000 -0.00156 -0.00156 2.07999 R14 2.11953 0.00008 0.00000 0.00087 0.00087 2.12039 R15 2.12689 0.00012 0.00000 0.00079 0.00079 2.12768 R16 2.88048 -0.00256 0.00000 -0.00345 -0.00386 2.87662 R17 2.12048 0.00054 0.00000 -0.00140 -0.00188 2.11860 R18 2.12665 0.00015 0.00000 0.00078 0.00078 2.12742 R19 4.14595 0.00109 0.00000 0.01612 0.01651 4.16246 R20 2.81671 -0.00140 0.00000 0.00531 0.00552 2.82224 R21 2.66117 0.00030 0.00000 0.01079 0.01033 2.67150 R22 2.29653 0.01163 0.00000 -0.04155 -0.04155 2.25499 R23 2.65362 -0.00113 0.00000 0.00938 0.00946 2.66308 R24 2.06326 -0.00037 0.00000 -0.00041 0.00070 2.06395 R25 2.81965 -0.00071 0.00000 -0.00497 -0.00484 2.81481 R26 2.06242 -0.00018 0.00000 0.00067 0.00109 2.06351 R27 2.66316 0.00266 0.00000 -0.00809 -0.00857 2.65459 R28 2.27419 0.03825 0.00000 0.12266 0.12266 2.39685 A1 2.04320 0.00166 0.00000 0.01723 0.01663 2.05982 A2 2.08420 0.00015 0.00000 0.01128 0.00661 2.09081 A3 2.06432 0.00022 0.00000 0.03050 0.02610 2.09042 A4 2.07115 0.00103 0.00000 0.01450 0.01301 2.08416 A5 2.07233 0.00070 0.00000 0.01261 0.01160 2.08393 A6 1.73365 -0.00210 0.00000 -0.03333 -0.03218 1.70148 A7 2.23138 -0.00245 0.00000 -0.04194 -0.04224 2.18914 A8 2.00296 0.00013 0.00000 0.01540 0.01449 2.01744 A9 1.77131 -0.00123 0.00000 -0.02166 -0.02204 1.74927 A10 1.45894 -0.00079 0.00000 -0.01293 -0.01211 1.44683 A11 1.69900 -0.00005 0.00000 -0.02278 -0.02298 1.67602 A12 1.47953 -0.00009 0.00000 -0.01675 -0.01687 1.46266 A13 2.06916 0.00113 0.00000 0.01664 0.01494 2.08409 A14 2.06832 0.00076 0.00000 0.01536 0.01410 2.08242 A15 1.73358 -0.00212 0.00000 -0.03408 -0.03313 1.70045 A16 2.22812 -0.00247 0.00000 -0.04349 -0.04395 2.18417 A17 2.00546 -0.00009 0.00000 0.01561 0.01430 2.01976 A18 1.77191 -0.00127 0.00000 -0.02460 -0.02457 1.74734 A19 1.46330 -0.00074 0.00000 -0.01352 -0.01297 1.45033 A20 1.70496 0.00015 0.00000 -0.02755 -0.02759 1.67737 A21 1.48636 -0.00008 0.00000 -0.02326 -0.02267 1.46369 A22 2.04363 0.00167 0.00000 0.01435 0.01410 2.05773 A23 2.06511 0.00016 0.00000 0.02954 0.02523 2.09034 A24 2.08451 0.00019 0.00000 0.01317 0.00856 2.09307 A25 1.92232 0.00018 0.00000 -0.00054 -0.00042 1.92191 A26 1.87622 0.00043 0.00000 0.00015 0.00034 1.87656 A27 1.97123 -0.00069 0.00000 0.00517 0.00461 1.97584 A28 1.86590 -0.00033 0.00000 -0.00515 -0.00524 1.86066 A29 1.92282 0.00075 0.00000 -0.00262 -0.00256 1.92026 A30 1.90166 -0.00034 0.00000 0.00254 0.00281 1.90447 A31 1.97138 -0.00051 0.00000 0.00564 0.00558 1.97696 A32 1.92749 0.00020 0.00000 -0.00009 -0.00009 1.92740 A33 1.87152 0.00031 0.00000 0.00297 0.00271 1.87423 A34 1.91578 0.00060 0.00000 -0.00216 -0.00246 1.91333 A35 1.90252 -0.00040 0.00000 0.00164 0.00206 1.90458 A36 1.87187 -0.00021 0.00000 -0.00861 -0.00847 1.86340 A37 1.68330 0.00049 0.00000 0.03230 0.03218 1.71548 A38 1.90132 -0.00025 0.00000 -0.00363 -0.00315 1.89816 A39 2.35460 -0.00068 0.00000 0.00713 0.00689 2.36149 A40 2.02717 0.00093 0.00000 -0.00355 -0.00379 2.02338 A41 1.71974 0.00031 0.00000 0.01763 0.01708 1.73682 A42 1.86823 -0.00064 0.00000 0.00381 0.00392 1.87215 A43 1.86941 0.00072 0.00000 -0.00125 -0.00166 1.86775 A44 2.13189 -0.00105 0.00000 -0.00902 -0.01280 2.11909 A45 2.25070 -0.00015 0.00000 -0.02222 -0.02673 2.22397 A46 1.87778 -0.00075 0.00000 0.00626 0.00571 1.88349 A47 1.71973 0.00033 0.00000 0.01062 0.01047 1.73020 A48 1.86759 0.00081 0.00000 -0.00149 -0.00161 1.86598 A49 2.24256 -0.00048 0.00000 -0.02222 -0.02529 2.21727 A50 2.12899 -0.00098 0.00000 -0.01075 -0.01426 2.11472 A51 1.90051 -0.00126 0.00000 0.00627 0.00661 1.90712 A52 2.35906 -0.00114 0.00000 -0.03377 -0.03394 2.32512 A53 2.02354 0.00240 0.00000 0.02747 0.02731 2.05085 A54 1.88461 -0.00001 0.00000 -0.00008 -0.00038 1.88423 A55 1.01629 -0.00065 0.00000 -0.02080 -0.02110 0.99519 A56 1.95323 -0.00112 0.00000 -0.07713 -0.07779 1.87545 D1 -3.02927 0.00100 0.00000 0.03002 0.03023 -2.99904 D2 0.67809 -0.00254 0.00000 -0.05497 -0.05519 0.62289 D3 -1.13286 -0.00142 0.00000 -0.01175 -0.01196 -1.14482 D4 -1.19156 -0.00110 0.00000 -0.00804 -0.00781 -1.19937 D5 -0.34134 0.00581 0.00000 0.17544 0.17561 -0.16573 D6 -2.91718 0.00227 0.00000 0.09045 0.09019 -2.82698 D7 1.55506 0.00339 0.00000 0.13367 0.13343 1.68849 D8 1.49636 0.00371 0.00000 0.13738 0.13757 1.63394 D9 -0.00204 -0.00007 0.00000 -0.00053 -0.00034 -0.00238 D10 2.69481 0.00468 0.00000 0.13540 0.13687 2.83168 D11 -2.69527 -0.00479 0.00000 -0.13917 -0.14049 -2.83576 D12 0.00159 -0.00004 0.00000 -0.00324 -0.00329 -0.00170 D13 -0.64362 0.00331 0.00000 0.05698 0.05673 -0.58688 D14 -2.79645 0.00276 0.00000 0.05579 0.05595 -2.74050 D15 1.45265 0.00272 0.00000 0.06441 0.06455 1.51720 D16 3.04244 -0.00037 0.00000 -0.02456 -0.02511 3.01734 D17 0.88961 -0.00093 0.00000 -0.02575 -0.02589 0.86372 D18 -1.14447 -0.00096 0.00000 -0.01713 -0.01729 -1.16177 D19 1.18722 0.00102 0.00000 0.00766 0.00818 1.19540 D20 -0.96561 0.00046 0.00000 0.00647 0.00740 -0.95821 D21 -2.99970 0.00042 0.00000 0.01509 0.01599 -2.98370 D22 1.63806 0.00058 0.00000 0.00056 -0.00047 1.63759 D23 -0.51477 0.00002 0.00000 -0.00062 -0.00125 -0.51602 D24 -2.54886 -0.00001 0.00000 0.00800 0.00735 -2.54151 D25 -0.92776 -0.00127 0.00000 -0.00691 -0.00668 -0.93445 D26 1.00824 -0.00055 0.00000 -0.00041 -0.00066 1.00759 D27 1.20105 -0.00128 0.00000 -0.00975 -0.00959 1.19146 D28 3.13705 -0.00056 0.00000 -0.00325 -0.00357 3.13349 D29 -3.03657 -0.00147 0.00000 -0.00569 -0.00591 -3.04248 D30 -1.10057 -0.00075 0.00000 0.00081 0.00012 -1.10045 D31 2.42281 -0.00002 0.00000 -0.01139 -0.01050 2.41231 D32 -1.73794 -0.00019 0.00000 -0.01779 -0.01679 -1.75473 D33 0.28124 0.00008 0.00000 0.00274 0.00313 0.28437 D34 3.03215 -0.00089 0.00000 -0.03877 -0.03905 2.99310 D35 0.34043 -0.00570 0.00000 -0.18060 -0.18089 0.15954 D36 -0.68093 0.00242 0.00000 0.05436 0.05444 -0.62649 D37 2.91053 -0.00238 0.00000 -0.08747 -0.08739 2.82314 D38 1.13579 0.00155 0.00000 0.00611 0.00604 1.14183 D39 -1.55593 -0.00325 0.00000 -0.13572 -0.13580 -1.69173 D40 1.19241 0.00105 0.00000 -0.00074 -0.00024 1.19217 D41 -1.49931 -0.00375 0.00000 -0.14256 -0.14207 -1.64139 D42 2.82052 -0.00245 0.00000 -0.05550 -0.05560 2.76491 D43 -1.43577 -0.00251 0.00000 -0.06183 -0.06187 -1.49764 D44 0.66249 -0.00307 0.00000 -0.05541 -0.05528 0.60721 D45 -0.87238 0.00113 0.00000 0.03467 0.03475 -0.83763 D46 1.15451 0.00107 0.00000 0.02833 0.02849 1.18301 D47 -3.03041 0.00051 0.00000 0.03475 0.03507 -2.99533 D48 0.98732 -0.00026 0.00000 -0.00341 -0.00395 0.98338 D49 3.01422 -0.00032 0.00000 -0.00974 -0.01021 3.00401 D50 -1.17070 -0.00088 0.00000 -0.00332 -0.00363 -1.17433 D51 0.53975 0.00028 0.00000 0.00585 0.00637 0.54612 D52 2.56664 0.00022 0.00000 -0.00048 0.00011 2.56675 D53 -1.61828 -0.00034 0.00000 0.00594 0.00669 -1.61159 D54 -1.00567 0.00063 0.00000 0.00701 0.00674 -0.99893 D55 0.93104 0.00143 0.00000 0.01137 0.01086 0.94190 D56 -3.13251 0.00055 0.00000 0.00874 0.00856 -3.12395 D57 -1.19580 0.00135 0.00000 0.01310 0.01268 -1.18312 D58 1.10055 0.00093 0.00000 0.00692 0.00709 1.10763 D59 3.03725 0.00173 0.00000 0.01128 0.01121 3.04846 D60 -0.01294 -0.00017 0.00000 0.00015 0.00008 -0.01286 D61 2.14635 0.00018 0.00000 0.00244 0.00211 2.14847 D62 -2.09135 0.00004 0.00000 -0.00824 -0.00830 -2.09965 D63 -2.17069 -0.00048 0.00000 -0.00091 -0.00078 -2.17147 D64 -0.01140 -0.00013 0.00000 0.00138 0.00126 -0.01014 D65 2.03408 -0.00027 0.00000 -0.00930 -0.00916 2.02493 D66 2.07070 -0.00030 0.00000 0.00533 0.00537 2.07607 D67 -2.05319 0.00004 0.00000 0.00761 0.00741 -2.04578 D68 -0.00771 -0.00010 0.00000 -0.00306 -0.00300 -0.01072 D69 0.52748 0.00033 0.00000 0.01847 0.01941 0.54689 D70 -1.65727 0.00041 0.00000 0.01287 0.01408 -1.64320 D71 2.56135 0.00068 0.00000 0.01704 0.01778 2.57913 D72 -0.37867 0.00010 0.00000 -0.00511 -0.00578 -0.38444 D73 0.48723 -0.00152 0.00000 -0.06661 -0.06608 0.42115 D74 1.90940 -0.00039 0.00000 0.00648 0.00637 1.91578 D75 -0.02566 -0.00002 0.00000 -0.00411 -0.00407 -0.02973 D76 -2.92339 0.00183 0.00000 0.12345 0.12414 -2.79925 D77 -1.24778 -0.00043 0.00000 0.00216 0.00186 -1.24593 D78 3.10034 -0.00005 0.00000 -0.00844 -0.00859 3.09176 D79 0.20261 0.00179 0.00000 0.11912 0.11963 0.32224 D80 0.04650 0.00002 0.00000 0.00417 0.00413 0.05063 D81 -3.08279 0.00006 0.00000 0.00747 0.00755 -3.07524 D82 -0.00142 0.00000 0.00000 -0.00443 -0.00416 -0.00557 D83 -1.83495 -0.00040 0.00000 -0.01827 -0.01758 -1.85253 D84 1.62166 0.00197 0.00000 0.10240 0.10185 1.72351 D85 1.82904 0.00037 0.00000 0.01633 0.01591 1.84495 D86 -0.00450 -0.00002 0.00000 0.00250 0.00249 -0.00201 D87 -2.83107 0.00235 0.00000 0.12317 0.12192 -2.70916 D88 -1.57857 -0.00180 0.00000 -0.12000 -0.11944 -1.69800 D89 2.87108 -0.00219 0.00000 -0.13384 -0.13286 2.73822 D90 0.04451 0.00018 0.00000 -0.01317 -0.01343 0.03108 D91 -2.38504 -0.00039 0.00000 -0.04240 -0.04375 -2.42880 D92 1.05784 0.00181 0.00000 0.11145 0.10804 1.16588 D93 -1.91165 0.00047 0.00000 -0.01027 -0.00962 -1.92127 D94 1.24439 0.00056 0.00000 -0.00821 -0.00780 1.23659 D95 0.03323 0.00001 0.00000 0.00020 0.00019 0.03343 D96 -3.09391 0.00010 0.00000 0.00226 0.00201 -3.09190 D97 2.88487 -0.00209 0.00000 -0.11355 -0.11335 2.77152 D98 -0.24227 -0.00200 0.00000 -0.11149 -0.11153 -0.35380 D99 -0.04929 -0.00001 0.00000 -0.00286 -0.00283 -0.05211 D100 3.08097 -0.00010 0.00000 -0.00501 -0.00486 3.07612 Item Value Threshold Converged? Maximum Force 0.038249 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.133051 0.001800 NO RMS Displacement 0.025009 0.001200 NO Predicted change in Energy=-1.662744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068404 -1.540045 -0.032568 2 6 0 -1.783732 -1.762428 0.444697 3 6 0 -2.707297 0.774256 0.425384 4 6 0 -3.546493 -0.226299 -0.044120 5 1 0 -3.564436 -2.307584 -0.646016 6 1 0 -4.415343 0.033580 -0.667876 7 1 0 -2.999600 1.830144 0.298471 8 1 0 -1.332692 -2.763402 0.339863 9 6 0 -1.799833 0.487127 1.574424 10 1 0 -0.944487 1.213322 1.581502 11 1 0 -2.383168 0.667748 2.520359 12 6 0 -1.271545 -0.940496 1.579386 13 1 0 -0.150510 -0.927171 1.578248 14 1 0 -1.589296 -1.448038 2.532710 15 6 0 -1.305505 -1.386172 -2.288922 16 6 0 -0.731955 -0.710469 -1.086883 17 6 0 -1.212432 0.614329 -1.090011 18 6 0 -2.078937 0.758180 -2.293003 19 8 0 -2.145923 -0.473041 -2.965999 20 1 0 0.166805 -1.089389 -0.595410 21 1 0 -0.746882 1.483979 -0.621662 22 8 0 -1.200742 -2.466033 -2.785773 23 8 0 -2.713465 1.735181 -2.794578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388387 0.000000 3 C 2.386652 2.699650 0.000000 4 C 1.398081 2.388715 1.387730 0.000000 5 H 1.100674 2.158184 3.373474 2.166644 0.000000 6 H 2.166600 3.374735 2.158991 1.100686 2.491098 7 H 3.387108 3.795562 1.102927 2.155324 4.281576 8 H 2.155922 1.102895 3.796298 3.388989 2.482017 9 C 2.881167 2.517348 1.492054 2.485856 3.981782 10 H 3.833702 3.294199 2.153343 3.389040 4.921661 11 H 3.444029 3.251685 2.122575 2.954522 4.502658 12 C 2.487279 1.491786 2.516641 2.884655 3.475441 13 H 3.388871 2.156387 3.280414 3.828316 4.302067 14 H 2.962580 2.120482 3.260267 3.458803 3.839831 15 C 2.867511 2.800525 3.741648 3.377347 2.941243 16 C 2.694211 2.135086 2.897126 3.040297 3.281477 17 C 3.033833 2.886292 2.134624 2.692282 3.777118 18 C 3.372010 3.733043 2.790111 2.860139 3.783937 19 O 3.254917 3.664225 3.656825 3.249593 3.280251 20 H 3.314582 2.310714 3.574305 3.851938 3.925394 21 H 3.857618 3.570901 2.333075 3.331130 4.723892 22 O 3.453368 3.357212 4.804239 4.246836 3.192290 23 O 4.299044 4.857012 3.360293 3.479419 4.656653 6 7 8 9 10 6 H 0.000000 7 H 2.483103 0.000000 8 H 4.282684 4.886816 0.000000 9 C 3.474839 2.207078 3.508319 0.000000 10 H 4.300969 2.500025 4.184102 1.122064 0.000000 11 H 3.833634 2.582236 4.198912 1.125921 1.802473 12 C 3.985282 3.507616 2.205253 1.522242 2.178510 13 H 4.914969 4.166286 2.510557 2.172677 2.283008 14 H 4.519456 4.210375 2.569943 2.169678 2.898864 15 C 3.783461 4.461979 2.967830 4.321927 4.676311 16 C 3.781074 3.676430 2.571192 3.107597 3.296425 17 C 3.282393 2.569058 3.669887 2.731379 2.750921 18 C 2.936813 2.951688 4.459866 3.886947 4.062747 19 O 3.269296 4.085363 4.103148 4.653724 4.996702 20 H 4.718303 4.398729 2.434245 3.325846 3.358034 21 H 3.945047 2.457888 4.394082 2.631580 2.228504 22 O 4.589903 5.586197 3.142521 5.300130 5.716328 23 O 3.211650 3.107707 5.654070 4.634710 4.748862 11 12 13 14 15 11 H 0.000000 12 C 2.169697 0.000000 13 H 2.901053 1.121115 0.000000 14 H 2.259853 1.125785 1.803443 0.000000 15 C 5.339395 3.894045 4.061982 4.830373 0.000000 16 C 4.199784 2.730030 2.736414 3.792163 1.493463 17 C 3.795820 3.089766 3.259372 4.185629 2.334106 18 C 4.823815 4.304971 4.641748 5.328663 2.279575 19 O 5.608727 4.652266 4.983783 5.612153 1.413699 20 H 4.392939 2.611658 2.202679 3.605226 2.263572 21 H 3.635376 3.316318 3.317968 4.388217 3.365945 22 O 6.274851 4.624596 4.745077 5.428955 1.193288 23 O 5.431120 5.326344 5.725248 6.306872 3.461341 16 17 18 19 20 16 C 0.000000 17 C 1.409240 0.000000 18 C 2.329381 1.489535 0.000000 19 O 2.363632 2.360744 1.404748 0.000000 20 H 1.092197 2.247126 3.367297 3.368722 0.000000 21 H 2.243269 1.091961 2.257108 3.359042 2.730885 22 O 2.487568 3.516301 3.377810 2.213112 2.926264 23 O 3.581034 2.532777 1.268358 2.286424 4.594615 21 22 23 21 H 0.000000 22 O 4.526805 0.000000 23 O 2.941448 4.465267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834641 -0.699714 1.427386 2 6 0 1.293756 -1.344928 0.286979 3 6 0 1.266130 1.354577 0.291687 4 6 0 0.818781 0.698275 1.429642 5 1 0 0.235921 -1.254281 2.165948 6 1 0 0.206367 1.236640 2.168981 7 1 0 1.134338 2.446486 0.209149 8 1 0 1.190868 -2.440001 0.205705 9 6 0 2.403384 0.779072 -0.483989 10 1 0 2.390590 1.170485 -1.535493 11 1 0 3.356658 1.150540 -0.013907 12 6 0 2.412892 -0.743104 -0.494538 13 1 0 2.394125 -1.112454 -1.552899 14 1 0 3.375575 -1.109085 -0.039905 15 6 0 -1.450262 -1.162580 -0.242223 16 6 0 -0.263435 -0.718932 -1.032823 17 6 0 -0.270934 0.690288 -1.032235 18 6 0 -1.461486 1.116965 -0.245314 19 8 0 -2.122289 -0.019887 0.248876 20 1 0 0.217317 -1.379817 -1.757394 21 1 0 0.182271 1.350791 -1.774341 22 8 0 -1.938988 -2.215083 0.035843 23 8 0 -1.961827 2.250118 0.027372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592712 0.8672746 0.6533552 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 469.4625327180 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000303 0.000601 -0.003749 Ang= 0.44 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) = -0.429556443875E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002811674 0.003189397 -0.011176354 2 6 0.001362434 -0.005383998 0.010634201 3 6 -0.001677153 0.006018374 0.010908166 4 6 -0.000045072 -0.005470399 -0.011463834 5 1 -0.003768654 -0.002006311 0.003766560 6 1 -0.004159625 -0.000670093 0.003644191 7 1 0.001816106 0.000837673 -0.002030613 8 1 0.001827024 0.000519938 -0.002031281 9 6 0.000473680 0.000667274 0.000091836 10 1 0.000035011 0.000050129 0.000099309 11 1 0.000151720 0.000213387 0.000006606 12 6 0.000251600 0.000665434 0.000698571 13 1 0.000662815 -0.000794178 0.000047799 14 1 0.000406085 0.000022790 0.000227741 15 6 -0.000850556 0.052314640 0.026018900 16 6 -0.004192351 -0.001597281 0.002188305 17 6 -0.003504326 0.000642603 -0.001172918 18 6 -0.038704350 0.062222727 -0.032501522 19 8 -0.003519658 0.013708531 -0.000705998 20 1 0.003753133 0.002476462 -0.004276377 21 1 0.003281849 0.000663449 -0.002603713 22 8 0.005339133 -0.055649495 -0.024102842 23 8 0.043872829 -0.072641054 0.033733269 ------------------------------------------------------------------- Cartesian Forces: Max 0.072641054 RMS 0.018206266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091242856 RMS 0.008238444 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 --- -0.08647 -0.05473 0.00146 0.00299 0.00412 Eigenvalues --- 0.00720 0.00805 0.00941 0.01134 0.01343 Eigenvalues --- 0.01395 0.01547 0.01644 0.01828 0.02024 Eigenvalues --- 0.02321 0.02587 0.02926 0.03076 0.03265 Eigenvalues --- 0.03333 0.03457 0.03576 0.03703 0.03759 Eigenvalues --- 0.03858 0.04284 0.04661 0.05004 0.05357 Eigenvalues --- 0.06520 0.06608 0.06834 0.07549 0.09327 Eigenvalues --- 0.11530 0.12117 0.14067 0.14255 0.19462 Eigenvalues --- 0.21936 0.22715 0.24028 0.27077 0.27594 Eigenvalues --- 0.29025 0.31120 0.31270 0.31747 0.32236 Eigenvalues --- 0.32395 0.32588 0.33231 0.34035 0.36088 Eigenvalues --- 0.36836 0.39618 0.41672 0.46450 0.49422 Eigenvalues --- 0.58135 0.70235 0.87703 Eigenvectors required to have negative eigenvalues: R11 R6 R2 D84 D88 1 -0.51646 -0.49017 -0.21833 0.21035 -0.19650 D87 R7 R23 R8 D98 1 0.14975 -0.14838 0.14833 0.14716 -0.14532 RFO step: Lambda0=1.705873549D-03 Lambda=-8.26498697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02876468 RMS(Int)= 0.00041976 Iteration 2 RMS(Cart)= 0.00047777 RMS(Int)= 0.00017308 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62367 0.00872 0.00000 -0.02879 -0.02869 2.59498 R2 2.64199 -0.00024 0.00000 0.03908 0.03929 2.68128 R3 2.07997 0.00100 0.00000 -0.00033 -0.00033 2.07964 R4 2.08417 0.00047 0.00000 -0.00030 -0.00030 2.08387 R5 2.81907 0.00158 0.00000 0.00124 0.00124 2.82031 R6 4.03473 0.00152 0.00000 0.08127 0.08110 4.11583 R7 4.36662 0.00223 0.00000 0.10455 0.10463 4.47125 R8 2.62243 0.00950 0.00000 -0.02577 -0.02567 2.59676 R9 2.08423 0.00055 0.00000 -0.00071 -0.00071 2.08352 R10 2.81957 0.00105 0.00000 -0.00030 -0.00037 2.81920 R11 4.03385 0.00150 0.00000 0.08806 0.08796 4.12181 R12 4.40887 0.00187 0.00000 0.09139 0.09155 4.50043 R13 2.07999 0.00106 0.00000 -0.00040 -0.00040 2.07959 R14 2.12039 0.00006 0.00000 0.00034 0.00034 2.12073 R15 2.12768 -0.00004 0.00000 -0.00001 -0.00001 2.12768 R16 2.87662 0.00147 0.00000 -0.00013 -0.00025 2.87637 R17 2.11860 0.00072 0.00000 0.00013 0.00018 2.11878 R18 2.12742 0.00007 0.00000 0.00034 0.00034 2.12776 R19 4.16246 0.00026 0.00000 0.00843 0.00852 4.17098 R20 2.82224 -0.00146 0.00000 -0.00590 -0.00584 2.81640 R21 2.67150 0.00517 0.00000 -0.00876 -0.00883 2.66267 R22 2.25499 0.06086 0.00000 0.14199 0.14199 2.39698 R23 2.66308 0.00026 0.00000 -0.02082 -0.02079 2.64228 R24 2.06395 -0.00031 0.00000 -0.00213 -0.00230 2.06165 R25 2.81481 -0.00431 0.00000 0.01087 0.01088 2.82569 R26 2.06351 0.00014 0.00000 -0.00337 -0.00356 2.05994 R27 2.65459 -0.00851 0.00000 0.00700 0.00689 2.66148 R28 2.39685 -0.09124 0.00000 -0.15544 -0.15544 2.24141 A1 2.05982 -0.00086 0.00000 0.00242 0.00233 2.06215 A2 2.09081 0.00193 0.00000 0.01236 0.01161 2.10242 A3 2.09042 -0.00047 0.00000 0.00199 0.00113 2.09156 A4 2.08416 -0.00035 0.00000 0.00724 0.00684 2.09100 A5 2.08393 0.00088 0.00000 0.00788 0.00755 2.09148 A6 1.70148 -0.00010 0.00000 -0.00660 -0.00657 1.69490 A7 2.18914 -0.00049 0.00000 -0.01886 -0.01864 2.17050 A8 2.01744 0.00002 0.00000 0.00622 0.00575 2.02319 A9 1.74927 -0.00017 0.00000 -0.02001 -0.01995 1.72932 A10 1.44683 -0.00021 0.00000 -0.01005 -0.01009 1.43674 A11 1.67602 -0.00091 0.00000 -0.01966 -0.01956 1.65646 A12 1.46266 -0.00050 0.00000 -0.01458 -0.01464 1.44802 A13 2.08409 -0.00027 0.00000 0.00944 0.00906 2.09315 A14 2.08242 0.00080 0.00000 0.00758 0.00726 2.08968 A15 1.70045 -0.00028 0.00000 -0.00858 -0.00854 1.69190 A16 2.18417 -0.00051 0.00000 -0.01986 -0.01964 2.16453 A17 2.01976 0.00005 0.00000 0.00471 0.00414 2.02390 A18 1.74734 -0.00014 0.00000 -0.01861 -0.01854 1.72880 A19 1.45033 -0.00031 0.00000 -0.00983 -0.00984 1.44049 A20 1.67737 -0.00081 0.00000 -0.02008 -0.01996 1.65741 A21 1.46369 -0.00041 0.00000 -0.01544 -0.01553 1.44816 A22 2.05773 -0.00076 0.00000 0.00414 0.00405 2.06178 A23 2.09034 -0.00040 0.00000 0.00195 0.00112 2.09146 A24 2.09307 0.00176 0.00000 0.01058 0.00982 2.10288 A25 1.92191 -0.00017 0.00000 -0.00138 -0.00137 1.92054 A26 1.87656 -0.00001 0.00000 -0.00007 -0.00006 1.87650 A27 1.97584 0.00037 0.00000 0.00478 0.00474 1.98058 A28 1.86066 -0.00003 0.00000 -0.00225 -0.00226 1.85840 A29 1.92026 -0.00022 0.00000 -0.00130 -0.00125 1.91902 A30 1.90447 0.00004 0.00000 -0.00016 -0.00020 1.90427 A31 1.97696 0.00041 0.00000 0.00621 0.00620 1.98316 A32 1.92740 -0.00026 0.00000 -0.00105 -0.00097 1.92643 A33 1.87423 -0.00004 0.00000 -0.00096 -0.00099 1.87324 A34 1.91333 -0.00016 0.00000 -0.00140 -0.00145 1.91187 A35 1.90458 0.00008 0.00000 0.00108 0.00103 1.90561 A36 1.86340 -0.00004 0.00000 -0.00448 -0.00444 1.85896 A37 1.71548 0.00041 0.00000 0.02421 0.02422 1.73969 A38 1.89816 -0.00209 0.00000 0.00602 0.00613 1.90430 A39 2.36149 -0.00014 0.00000 -0.02551 -0.02557 2.33592 A40 2.02338 0.00222 0.00000 0.01944 0.01938 2.04276 A41 1.73682 0.00043 0.00000 0.02084 0.02091 1.75773 A42 1.87215 0.00040 0.00000 0.00005 0.00004 1.87219 A43 1.86775 -0.00006 0.00000 0.00235 0.00224 1.86999 A44 2.11909 -0.00044 0.00000 -0.00963 -0.01008 2.10901 A45 2.22397 -0.00007 0.00000 -0.00886 -0.00920 2.21477 A46 1.88349 0.00047 0.00000 -0.00048 -0.00053 1.88296 A47 1.73020 0.00055 0.00000 0.02098 0.02100 1.75120 A48 1.86598 -0.00068 0.00000 0.00170 0.00169 1.86768 A49 2.21727 0.00029 0.00000 -0.00482 -0.00508 2.21219 A50 2.11472 -0.00015 0.00000 -0.00938 -0.00955 2.10517 A51 1.90712 0.00330 0.00000 -0.00528 -0.00524 1.90188 A52 2.32512 0.00279 0.00000 0.01906 0.01903 2.34415 A53 2.05085 -0.00609 0.00000 -0.01379 -0.01382 2.03703 A54 1.88423 -0.00047 0.00000 -0.00449 -0.00455 1.87968 A55 0.99519 0.00008 0.00000 -0.01546 -0.01545 0.97974 A56 1.87545 -0.00043 0.00000 -0.01363 -0.01377 1.86168 D1 -2.99904 0.00048 0.00000 0.02076 0.02081 -2.97823 D2 0.62289 -0.00081 0.00000 -0.03004 -0.03012 0.59278 D3 -1.14482 0.00010 0.00000 -0.00494 -0.00498 -1.14980 D4 -1.19937 -0.00049 0.00000 -0.00147 -0.00154 -1.20092 D5 -0.16573 0.00250 0.00000 0.08071 0.08089 -0.08484 D6 -2.82698 0.00122 0.00000 0.02991 0.02997 -2.79701 D7 1.68849 0.00212 0.00000 0.05501 0.05511 1.74360 D8 1.63394 0.00153 0.00000 0.05848 0.05854 1.69248 D9 -0.00238 -0.00006 0.00000 0.00000 -0.00002 -0.00240 D10 2.83168 0.00239 0.00000 0.06115 0.06098 2.89266 D11 -2.83576 -0.00252 0.00000 -0.06183 -0.06163 -2.89739 D12 -0.00170 -0.00007 0.00000 -0.00067 -0.00063 -0.00233 D13 -0.58688 0.00032 0.00000 0.02741 0.02755 -0.55934 D14 -2.74050 0.00044 0.00000 0.02550 0.02565 -2.71484 D15 1.51720 0.00065 0.00000 0.03194 0.03201 1.54920 D16 3.01734 -0.00080 0.00000 -0.02177 -0.02174 2.99560 D17 0.86372 -0.00069 0.00000 -0.02367 -0.02363 0.84009 D18 -1.16177 -0.00047 0.00000 -0.01723 -0.01728 -1.17905 D19 1.19540 -0.00014 0.00000 0.00971 0.00974 1.20514 D20 -0.95821 -0.00003 0.00000 0.00780 0.00785 -0.95037 D21 -2.98370 0.00019 0.00000 0.01424 0.01420 -2.96951 D22 1.63759 -0.00031 0.00000 -0.00176 -0.00152 1.63607 D23 -0.51602 -0.00019 0.00000 -0.00366 -0.00341 -0.51943 D24 -2.54151 0.00002 0.00000 0.00277 0.00294 -2.53857 D25 -0.93445 0.00074 0.00000 -0.00982 -0.00978 -0.94423 D26 1.00759 0.00097 0.00000 0.00107 0.00115 1.00874 D27 1.19146 0.00030 0.00000 -0.00949 -0.00957 1.18188 D28 3.13349 0.00053 0.00000 0.00140 0.00136 3.13485 D29 -3.04248 0.00006 0.00000 -0.01236 -0.01225 -3.05473 D30 -1.10045 0.00028 0.00000 -0.00147 -0.00132 -1.10177 D31 2.41231 0.00077 0.00000 -0.00284 -0.00268 2.40963 D32 -1.75473 0.00004 0.00000 -0.00671 -0.00660 -1.76133 D33 0.28437 0.00019 0.00000 0.00436 0.00430 0.28866 D34 2.99310 -0.00049 0.00000 -0.02181 -0.02185 2.97125 D35 0.15954 -0.00256 0.00000 -0.08148 -0.08166 0.07788 D36 -0.62649 0.00085 0.00000 0.02963 0.02972 -0.59676 D37 2.82314 -0.00122 0.00000 -0.03005 -0.03009 2.79305 D38 1.14183 -0.00007 0.00000 0.00281 0.00289 1.14471 D39 -1.69173 -0.00214 0.00000 -0.05687 -0.05693 -1.74866 D40 1.19217 0.00056 0.00000 -0.00104 -0.00093 1.19125 D41 -1.64139 -0.00150 0.00000 -0.06072 -0.06074 -1.70213 D42 2.76491 -0.00057 0.00000 -0.02731 -0.02732 2.73759 D43 -1.49764 -0.00070 0.00000 -0.03075 -0.03076 -1.52840 D44 0.60721 -0.00042 0.00000 -0.02803 -0.02810 0.57911 D45 -0.83763 0.00062 0.00000 0.02352 0.02353 -0.81409 D46 1.18301 0.00050 0.00000 0.02008 0.02010 1.20311 D47 -2.99533 0.00077 0.00000 0.02280 0.02276 -2.97257 D48 0.98338 0.00005 0.00000 -0.00702 -0.00696 0.97641 D49 3.00401 -0.00007 0.00000 -0.01046 -0.01040 2.99361 D50 -1.17433 0.00020 0.00000 -0.00775 -0.00774 -1.18207 D51 0.54612 0.00006 0.00000 0.00360 0.00349 0.54960 D52 2.56675 -0.00007 0.00000 0.00017 0.00005 2.56680 D53 -1.61159 0.00021 0.00000 0.00288 0.00271 -1.60888 D54 -0.99893 -0.00070 0.00000 0.00121 0.00112 -0.99780 D55 0.94190 -0.00107 0.00000 0.01150 0.01152 0.95342 D56 -3.12395 -0.00029 0.00000 -0.00130 -0.00128 -3.12524 D57 -1.18312 -0.00067 0.00000 0.00900 0.00911 -1.17401 D58 1.10763 -0.00011 0.00000 0.00295 0.00289 1.11052 D59 3.04846 -0.00048 0.00000 0.01325 0.01329 3.06175 D60 -0.01286 -0.00005 0.00000 -0.00018 -0.00020 -0.01307 D61 2.14847 -0.00022 0.00000 0.00185 0.00189 2.15035 D62 -2.09965 -0.00032 0.00000 -0.00371 -0.00367 -2.10333 D63 -2.17147 0.00007 0.00000 -0.00086 -0.00090 -2.17237 D64 -0.01014 -0.00010 0.00000 0.00118 0.00119 -0.00895 D65 2.02493 -0.00019 0.00000 -0.00439 -0.00438 2.02055 D66 2.07607 0.00021 0.00000 0.00269 0.00264 2.07872 D67 -2.04578 0.00004 0.00000 0.00473 0.00474 -2.04105 D68 -0.01072 -0.00006 0.00000 -0.00083 -0.00083 -0.01154 D69 0.54689 0.00048 0.00000 0.01846 0.01849 0.56538 D70 -1.64320 0.00026 0.00000 0.01225 0.01229 -1.63091 D71 2.57913 0.00027 0.00000 0.01424 0.01432 2.59345 D72 -0.38444 -0.00036 0.00000 -0.00698 -0.00698 -0.39142 D73 0.42115 -0.00008 0.00000 -0.01533 -0.01555 0.40560 D74 1.91578 0.00061 0.00000 0.01166 0.01181 1.92759 D75 -0.02973 0.00002 0.00000 0.00268 0.00266 -0.02707 D76 -2.79925 0.00143 0.00000 0.04377 0.04367 -2.75558 D77 -1.24593 0.00041 0.00000 0.00841 0.00857 -1.23735 D78 3.09176 -0.00018 0.00000 -0.00058 -0.00058 3.09117 D79 0.32224 0.00123 0.00000 0.04051 0.04043 0.36266 D80 0.05063 -0.00003 0.00000 -0.00478 -0.00477 0.04586 D81 -3.07524 0.00015 0.00000 -0.00168 -0.00158 -3.07682 D82 -0.00557 0.00001 0.00000 -0.00011 -0.00011 -0.00568 D83 -1.85253 -0.00052 0.00000 -0.02427 -0.02433 -1.87686 D84 1.72351 0.00086 0.00000 0.00786 0.00775 1.73126 D85 1.84495 0.00063 0.00000 0.02430 0.02439 1.86934 D86 -0.00201 0.00010 0.00000 0.00013 0.00017 -0.00184 D87 -2.70916 0.00148 0.00000 0.03227 0.03225 -2.67691 D88 -1.69800 -0.00100 0.00000 -0.02000 -0.01986 -1.71786 D89 2.73822 -0.00152 0.00000 -0.04417 -0.04408 2.69415 D90 0.03108 -0.00014 0.00000 -0.01203 -0.01200 0.01908 D91 -2.42880 -0.00118 0.00000 -0.02136 -0.02105 -2.44985 D92 1.16588 0.00056 0.00000 0.02625 0.02615 1.19203 D93 -1.92127 -0.00049 0.00000 -0.01145 -0.01159 -1.93286 D94 1.23659 -0.00041 0.00000 -0.00950 -0.00961 1.22698 D95 0.03343 0.00004 0.00000 -0.00323 -0.00325 0.03017 D96 -3.09190 0.00012 0.00000 -0.00128 -0.00128 -3.09317 D97 2.77152 -0.00110 0.00000 -0.03193 -0.03185 2.73967 D98 -0.35380 -0.00102 0.00000 -0.02998 -0.02988 -0.38368 D99 -0.05211 -0.00004 0.00000 0.00520 0.00519 -0.04693 D100 3.07612 -0.00002 0.00000 0.00394 0.00394 3.08005 Item Value Threshold Converged? Maximum Force 0.091243 0.000450 NO RMS Force 0.008238 0.000300 NO Maximum Displacement 0.123996 0.001800 NO RMS Displacement 0.028796 0.001200 NO Predicted change in Energy=-2.671365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078606 -1.548271 -0.016933 2 6 0 -1.811116 -1.774468 0.460557 3 6 0 -2.739888 0.776382 0.453502 4 6 0 -3.563961 -0.215007 -0.022234 5 1 0 -3.604775 -2.324802 -0.592467 6 1 0 -4.463446 0.037822 -0.603653 7 1 0 -3.016972 1.834758 0.316813 8 1 0 -1.347673 -2.767349 0.336335 9 6 0 -1.807764 0.485755 1.581472 10 1 0 -0.951386 1.210943 1.569229 11 1 0 -2.368415 0.669782 2.540374 12 6 0 -1.279578 -0.941774 1.579250 13 1 0 -0.158698 -0.926910 1.556422 14 1 0 -1.573367 -1.446474 2.541933 15 6 0 -1.284124 -1.359387 -2.318190 16 6 0 -0.739060 -0.697032 -1.099419 17 6 0 -1.214463 0.617902 -1.097451 18 6 0 -2.058287 0.779797 -2.321234 19 8 0 -2.105478 -0.447524 -3.010459 20 1 0 0.169909 -1.065609 -0.621758 21 1 0 -0.740728 1.482006 -0.631442 22 8 0 -1.140149 -2.510391 -2.831379 23 8 0 -2.647849 1.687129 -2.807046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373205 0.000000 3 C 2.395841 2.714684 0.000000 4 C 1.418870 2.395302 1.374144 0.000000 5 H 1.100497 2.151497 3.385177 2.185879 0.000000 6 H 2.185798 3.384049 2.152602 1.100474 2.513848 7 H 3.400010 3.808052 1.102550 2.148414 4.298167 8 H 2.146410 1.102734 3.809203 3.399258 2.480530 9 C 2.882222 2.522909 1.491857 2.479348 3.981770 10 H 3.828085 3.298631 2.152308 3.375149 4.920863 11 H 3.458895 3.257389 2.122356 2.962962 4.506752 12 C 2.480351 1.492444 2.520293 2.882941 3.469246 13 H 3.374521 2.156330 3.283319 3.820311 4.295028 14 H 2.970505 2.120431 3.265487 3.471876 3.836996 15 C 2.924316 2.858574 3.789859 3.432008 3.048863 16 C 2.714749 2.178004 2.930158 3.061494 3.334510 17 C 3.055299 2.916646 2.181168 2.714769 3.824670 18 C 3.430854 3.784670 2.857228 2.922686 3.875409 19 O 3.334639 3.727651 3.728196 3.333275 3.408628 20 H 3.339404 2.366083 3.607774 3.876175 3.979279 21 H 3.876322 3.597613 2.381523 3.349870 4.764039 22 O 3.550267 3.439277 4.914518 4.362907 3.334899 23 O 4.293960 4.833219 3.386606 3.494647 4.681415 6 7 8 9 10 6 H 0.000000 7 H 2.483651 0.000000 8 H 4.296580 4.895542 0.000000 9 C 3.468149 2.209378 3.513508 0.000000 10 H 4.293272 2.494862 4.183764 1.122243 0.000000 11 H 3.830592 2.592685 4.208750 1.125917 1.801096 12 C 3.982674 3.510187 2.209571 1.522112 2.177613 13 H 4.911973 4.163312 2.507886 2.171559 2.280117 14 H 4.522211 4.219198 2.580758 2.170469 2.897391 15 C 3.872973 4.488715 3.005478 4.345815 4.672187 16 C 3.828426 3.688435 2.591913 3.119021 3.287421 17 C 3.337097 2.594208 3.678779 2.747016 2.744466 18 C 3.047196 2.998551 4.488863 3.921777 4.067778 19 O 3.404157 4.136468 4.142087 4.695260 5.005595 20 H 4.762967 4.410130 2.473240 3.342475 3.352673 21 H 3.993127 2.490965 4.400227 2.651050 2.227287 22 O 4.743465 5.684531 3.184887 5.375487 5.766222 23 O 3.297202 3.149054 5.604790 4.626892 4.717682 11 12 13 14 15 11 H 0.000000 12 C 2.169433 0.000000 13 H 2.898351 1.121210 0.000000 14 H 2.260673 1.125963 1.800685 0.000000 15 C 5.375766 3.919753 4.057860 4.869500 0.000000 16 C 4.215575 2.743598 2.728214 3.810141 1.490373 17 C 3.816814 3.098638 3.247172 4.199473 2.324807 18 C 4.872732 4.334048 4.643006 5.370458 2.274961 19 O 5.668267 4.689544 4.987600 5.666577 1.409026 20 H 4.410640 2.638329 2.207189 3.632218 2.253530 21 H 3.656431 3.324489 3.305811 4.397680 3.348718 22 O 6.362222 4.683338 4.766912 5.494732 1.268425 23 O 5.450503 5.293665 5.662943 6.291704 3.373423 16 17 18 19 20 16 C 0.000000 17 C 1.398236 0.000000 18 C 2.326847 1.495290 0.000000 19 O 2.362504 2.364030 1.408394 0.000000 20 H 1.090978 2.230915 3.355383 3.356383 0.000000 21 H 2.228724 1.090076 2.254874 3.353409 2.705493 22 O 2.539455 3.577464 3.453776 2.284590 2.947214 23 O 3.499098 2.473975 1.186106 2.211851 4.504754 21 22 23 21 H 0.000000 22 O 4.575860 0.000000 23 O 2.900421 4.460149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870318 -0.723576 1.427091 2 6 0 1.288986 -1.376048 0.293649 3 6 0 1.343584 1.338074 0.302068 4 6 0 0.897240 0.695032 1.431470 5 1 0 0.312692 -1.263045 2.207551 6 1 0 0.358546 1.250376 2.214058 7 1 0 1.227783 2.430572 0.209044 8 1 0 1.136349 -2.464106 0.199549 9 6 0 2.426512 0.723789 -0.519855 10 1 0 2.381828 1.116489 -1.570197 11 1 0 3.410898 1.064981 -0.092933 12 6 0 2.389418 -0.797820 -0.532237 13 1 0 2.316731 -1.162613 -1.589949 14 1 0 3.360218 -1.194926 -0.122790 15 6 0 -1.507126 -1.101168 -0.233273 16 6 0 -0.308672 -0.690020 -1.018051 17 6 0 -0.275079 0.707812 -1.017096 18 6 0 -1.458681 1.173276 -0.230762 19 8 0 -2.154819 0.050217 0.256788 20 1 0 0.125031 -1.355119 -1.766234 21 1 0 0.176168 1.349880 -1.773661 22 8 0 -2.035333 -2.221094 0.041801 23 8 0 -1.910504 2.237302 0.034853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560138 0.8483526 0.6432431 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 467.8343789130 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.000730 -0.006874 0.011860 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) = -0.435560560435E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011654673 0.012617804 -0.010249090 2 6 0.002949774 -0.008263167 0.016732158 3 6 -0.003173475 0.007380429 0.015343906 4 6 -0.000200396 -0.016281090 -0.009888315 5 1 -0.002606428 -0.000023242 0.001496349 6 1 -0.001944091 -0.001669775 0.001565706 7 1 0.001690139 0.000683809 -0.001182637 8 1 0.001990495 0.000555390 -0.001315974 9 6 0.001415827 0.001062828 -0.001227690 10 1 0.000135849 0.000022636 0.000153318 11 1 -0.000168092 0.000155556 -0.000202763 12 6 0.001446561 0.000458065 -0.000839630 13 1 0.000795374 -0.000705787 -0.000082455 14 1 -0.000028874 -0.000029835 -0.000078567 15 6 0.006907924 -0.073714554 -0.034152814 16 6 0.002875656 0.001890183 -0.008628366 17 6 0.006230626 -0.003408215 -0.007590225 18 6 0.036704500 -0.050081674 0.036291026 19 8 0.007662660 -0.016585608 -0.000587648 20 1 0.001253086 -0.000717196 0.000121484 21 1 0.000211132 0.001447796 0.001130799 22 8 -0.012615058 0.084914922 0.035872973 23 8 -0.039878517 0.060290725 -0.032681549 ------------------------------------------------------------------- Cartesian Forces: Max 0.084914922 RMS 0.020416645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092999809 RMS 0.009257920 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 --- -0.12844 -0.03052 0.00145 0.00300 0.00411 Eigenvalues --- 0.00718 0.00803 0.00939 0.01135 0.01353 Eigenvalues --- 0.01394 0.01542 0.01639 0.01817 0.02012 Eigenvalues --- 0.02309 0.02554 0.02899 0.03073 0.03237 Eigenvalues --- 0.03328 0.03418 0.03569 0.03668 0.03755 Eigenvalues --- 0.03825 0.04123 0.04583 0.04968 0.05284 Eigenvalues --- 0.06308 0.06547 0.06817 0.07531 0.09277 Eigenvalues --- 0.11623 0.12186 0.14084 0.14273 0.19656 Eigenvalues --- 0.22011 0.22721 0.24123 0.27512 0.28293 Eigenvalues --- 0.30651 0.31108 0.31541 0.32218 0.32316 Eigenvalues --- 0.32441 0.32597 0.33267 0.34035 0.36083 Eigenvalues --- 0.37086 0.41190 0.46141 0.49259 0.55060 Eigenvalues --- 0.69175 0.86316 0.97446 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 R2 1 0.51639 0.48280 0.28944 0.24596 0.18749 D84 R23 R8 D35 R1 1 -0.13522 -0.13352 -0.12132 -0.11780 -0.11657 RFO step: Lambda0=2.672555220D-03 Lambda=-3.55426425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.02828857 RMS(Int)= 0.00116310 Iteration 2 RMS(Cart)= 0.00087955 RMS(Int)= 0.00067872 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00067872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59498 0.01345 0.00000 0.08599 0.08596 2.68094 R2 2.68128 -0.01012 0.00000 -0.10448 -0.10436 2.57692 R3 2.07964 0.00048 0.00000 -0.00128 -0.00128 2.07836 R4 2.08387 0.00048 0.00000 -0.00121 -0.00121 2.08266 R5 2.82031 0.00018 0.00000 -0.00587 -0.00664 2.81367 R6 4.11583 0.00485 0.00000 -0.12812 -0.12880 3.98703 R7 4.47125 0.00265 0.00000 0.05879 0.05852 4.52977 R8 2.59676 0.01241 0.00000 0.08582 0.08597 2.68272 R9 2.08352 0.00038 0.00000 -0.00121 -0.00121 2.08231 R10 2.81920 0.00049 0.00000 -0.00333 -0.00324 2.81596 R11 4.12181 0.00496 0.00000 -0.12499 -0.12464 3.99717 R12 4.50043 0.00251 0.00000 0.05369 0.05356 4.55398 R13 2.07959 0.00038 0.00000 -0.00130 -0.00130 2.07830 R14 2.12073 0.00012 0.00000 0.00069 0.00069 2.12142 R15 2.12768 -0.00006 0.00000 0.00027 0.00027 2.12794 R16 2.87637 0.00139 0.00000 0.00117 0.00101 2.87738 R17 2.11878 0.00071 0.00000 0.00233 0.00196 2.12074 R18 2.12776 -0.00005 0.00000 0.00013 0.00013 2.12789 R19 4.17098 0.00021 0.00000 0.00456 0.00492 4.17591 R20 2.81640 -0.00460 0.00000 -0.00408 -0.00398 2.81241 R21 2.66267 -0.01034 0.00000 -0.00631 -0.00650 2.65617 R22 2.39698 -0.09300 0.00000 -0.07241 -0.07241 2.32456 R23 2.64228 0.00005 0.00000 0.05504 0.05532 2.69760 R24 2.06165 0.00066 0.00000 0.00681 0.00805 2.06970 R25 2.82569 0.00062 0.00000 -0.01143 -0.01139 2.81430 R26 2.05994 0.00065 0.00000 0.00801 0.00875 2.06870 R27 2.66148 0.00827 0.00000 0.00284 0.00263 2.66411 R28 2.24141 0.07933 0.00000 0.06800 0.06800 2.30942 A1 2.06215 -0.00003 0.00000 0.00393 0.00349 2.06564 A2 2.10242 0.00194 0.00000 0.00557 0.00351 2.10593 A3 2.09156 -0.00159 0.00000 0.01272 0.01063 2.10219 A4 2.09100 0.00034 0.00000 -0.00077 -0.00121 2.08979 A5 2.09148 0.00054 0.00000 0.00582 0.00607 2.09755 A6 1.69490 -0.00062 0.00000 -0.01060 -0.00965 1.68526 A7 2.17050 -0.00083 0.00000 -0.01278 -0.01357 2.15693 A8 2.02319 -0.00024 0.00000 0.00632 0.00612 2.02931 A9 1.72932 -0.00033 0.00000 -0.00831 -0.00862 1.72070 A10 1.43674 -0.00046 0.00000 -0.00743 -0.00681 1.42993 A11 1.65646 -0.00059 0.00000 -0.00820 -0.00890 1.64757 A12 1.44802 -0.00034 0.00000 -0.00444 -0.00435 1.44367 A13 2.09315 0.00021 0.00000 0.00056 0.00008 2.09323 A14 2.08968 0.00059 0.00000 0.00344 0.00353 2.09321 A15 1.69190 -0.00044 0.00000 -0.00836 -0.00756 1.68434 A16 2.16453 -0.00063 0.00000 -0.00994 -0.01086 2.15367 A17 2.02390 -0.00024 0.00000 0.00768 0.00760 2.03150 A18 1.72880 -0.00037 0.00000 -0.01094 -0.01109 1.71771 A19 1.44049 -0.00049 0.00000 -0.00772 -0.00729 1.43321 A20 1.65741 -0.00055 0.00000 -0.00890 -0.00948 1.64793 A21 1.44816 -0.00034 0.00000 -0.00748 -0.00687 1.44129 A22 2.06178 0.00009 0.00000 0.00504 0.00480 2.06659 A23 2.09146 -0.00160 0.00000 0.01454 0.01246 2.10392 A24 2.10288 0.00185 0.00000 0.00242 0.00023 2.10312 A25 1.92054 0.00004 0.00000 -0.00078 -0.00072 1.91982 A26 1.87650 -0.00026 0.00000 0.00167 0.00180 1.87830 A27 1.98058 0.00022 0.00000 0.00065 0.00032 1.98091 A28 1.85840 0.00003 0.00000 -0.00198 -0.00203 1.85637 A29 1.91902 0.00011 0.00000 -0.00191 -0.00195 1.91706 A30 1.90427 -0.00015 0.00000 0.00230 0.00255 1.90682 A31 1.98316 0.00000 0.00000 -0.00082 -0.00062 1.98254 A32 1.92643 -0.00015 0.00000 -0.00313 -0.00337 1.92306 A33 1.87324 -0.00018 0.00000 0.00365 0.00343 1.87667 A34 1.91187 0.00042 0.00000 0.00179 0.00157 1.91345 A35 1.90561 -0.00012 0.00000 0.00191 0.00223 1.90785 A36 1.85896 0.00002 0.00000 -0.00351 -0.00335 1.85561 A37 1.73969 0.00048 0.00000 0.01681 0.01667 1.75637 A38 1.90430 0.00378 0.00000 0.00385 0.00409 1.90838 A39 2.33592 0.00135 0.00000 0.00755 0.00743 2.34335 A40 2.04276 -0.00512 0.00000 -0.01133 -0.01146 2.03130 A41 1.75773 0.00012 0.00000 -0.00274 -0.00340 1.75433 A42 1.87219 0.00008 0.00000 0.00505 0.00530 1.87749 A43 1.86999 -0.00032 0.00000 -0.00872 -0.00897 1.86102 A44 2.10901 -0.00016 0.00000 -0.01308 -0.01560 2.09342 A45 2.21477 0.00090 0.00000 -0.02322 -0.02645 2.18832 A46 1.88296 -0.00028 0.00000 -0.00036 -0.00071 1.88225 A47 1.75120 0.00015 0.00000 -0.00660 -0.00680 1.74439 A48 1.86768 0.00029 0.00000 -0.00622 -0.00630 1.86138 A49 2.21219 0.00060 0.00000 -0.02492 -0.02671 2.18548 A50 2.10517 -0.00026 0.00000 -0.00962 -0.01203 2.09313 A51 1.90188 -0.00401 0.00000 0.00314 0.00329 1.90517 A52 2.34415 0.00257 0.00000 0.01473 0.01466 2.35881 A53 2.03703 0.00144 0.00000 -0.01783 -0.01791 2.01912 A54 1.87968 0.00031 0.00000 0.00828 0.00819 1.88787 A55 0.97974 -0.00026 0.00000 -0.01066 -0.01098 0.96875 A56 1.86168 0.00058 0.00000 -0.07855 -0.07903 1.78265 D1 -2.97823 0.00030 0.00000 0.01492 0.01504 -2.96319 D2 0.59278 -0.00133 0.00000 -0.01650 -0.01645 0.57633 D3 -1.14980 -0.00038 0.00000 -0.00178 -0.00147 -1.15127 D4 -1.20092 -0.00068 0.00000 -0.00553 -0.00522 -1.20614 D5 -0.08484 0.00154 0.00000 0.11679 0.11678 0.03195 D6 -2.79701 -0.00009 0.00000 0.08537 0.08529 -2.71172 D7 1.74360 0.00086 0.00000 0.10009 0.10027 1.84387 D8 1.69248 0.00056 0.00000 0.09634 0.09652 1.78900 D9 -0.00240 0.00004 0.00000 0.00064 0.00073 -0.00166 D10 2.89266 0.00183 0.00000 0.09935 0.09987 2.99253 D11 -2.89739 -0.00171 0.00000 -0.09954 -0.09974 -2.99713 D12 -0.00233 0.00008 0.00000 -0.00083 -0.00060 -0.00294 D13 -0.55934 0.00131 0.00000 0.01782 0.01755 -0.54179 D14 -2.71484 0.00087 0.00000 0.01848 0.01853 -2.69631 D15 1.54920 0.00103 0.00000 0.02224 0.02236 1.57157 D16 2.99560 -0.00039 0.00000 -0.01074 -0.01114 2.98446 D17 0.84009 -0.00083 0.00000 -0.01007 -0.01016 0.82993 D18 -1.17905 -0.00066 0.00000 -0.00631 -0.00632 -1.18537 D19 1.20514 0.00033 0.00000 0.00165 0.00206 1.20719 D20 -0.95037 -0.00011 0.00000 0.00231 0.00304 -0.94733 D21 -2.96951 0.00006 0.00000 0.00607 0.00687 -2.96264 D22 1.63607 0.00026 0.00000 0.00149 0.00037 1.63644 D23 -0.51943 -0.00018 0.00000 0.00215 0.00135 -0.51809 D24 -2.53857 -0.00002 0.00000 0.00591 0.00518 -2.53339 D25 -0.94423 0.00028 0.00000 0.01044 0.01065 -0.93358 D26 1.00874 0.00001 0.00000 0.00141 0.00113 1.00987 D27 1.18188 0.00039 0.00000 0.00478 0.00488 1.18676 D28 3.13485 0.00012 0.00000 -0.00425 -0.00464 3.13021 D29 -3.05473 -0.00005 0.00000 0.00796 0.00774 -3.04699 D30 -1.10177 -0.00032 0.00000 -0.00108 -0.00177 -1.10354 D31 2.40963 0.00045 0.00000 0.00185 0.00260 2.41222 D32 -1.76133 0.00033 0.00000 -0.00767 -0.00693 -1.76825 D33 0.28866 0.00025 0.00000 0.00136 0.00181 0.29048 D34 2.97125 -0.00013 0.00000 -0.01667 -0.01684 2.95442 D35 0.07788 -0.00142 0.00000 -0.11783 -0.11773 -0.03985 D36 -0.59676 0.00131 0.00000 0.01609 0.01590 -0.58087 D37 2.79305 0.00002 0.00000 -0.08507 -0.08499 2.70805 D38 1.14471 0.00052 0.00000 0.00139 0.00099 1.14571 D39 -1.74866 -0.00077 0.00000 -0.09977 -0.09989 -1.84855 D40 1.19125 0.00085 0.00000 0.00104 0.00117 1.19241 D41 -1.70213 -0.00044 0.00000 -0.10012 -0.09972 -1.80185 D42 2.73759 -0.00082 0.00000 -0.01874 -0.01876 2.71883 D43 -1.52840 -0.00091 0.00000 -0.02058 -0.02055 -1.54895 D44 0.57911 -0.00114 0.00000 -0.01612 -0.01589 0.56323 D45 -0.81409 0.00066 0.00000 0.01112 0.01111 -0.80298 D46 1.20311 0.00057 0.00000 0.00929 0.00932 1.21243 D47 -2.97257 0.00034 0.00000 0.01374 0.01398 -2.95859 D48 0.97641 -0.00008 0.00000 -0.00433 -0.00492 0.97149 D49 2.99361 -0.00017 0.00000 -0.00616 -0.00671 2.98690 D50 -1.18207 -0.00041 0.00000 -0.00171 -0.00205 -1.18411 D51 0.54960 -0.00001 0.00000 -0.00331 -0.00263 0.54697 D52 2.56680 -0.00010 0.00000 -0.00515 -0.00442 2.56238 D53 -1.60888 -0.00034 0.00000 -0.00069 0.00024 -1.60864 D54 -0.99780 -0.00048 0.00000 0.00435 0.00407 -0.99374 D55 0.95342 -0.00019 0.00000 -0.00538 -0.00591 0.94751 D56 -3.12524 -0.00049 0.00000 0.00863 0.00849 -3.11674 D57 -1.17401 -0.00020 0.00000 -0.00111 -0.00148 -1.17549 D58 1.11052 -0.00006 0.00000 0.00469 0.00465 1.11517 D59 3.06175 0.00023 0.00000 -0.00504 -0.00533 3.05642 D60 -0.01307 -0.00001 0.00000 -0.00140 -0.00141 -0.01447 D61 2.15035 0.00012 0.00000 -0.00472 -0.00506 2.14529 D62 -2.10333 0.00030 0.00000 -0.00685 -0.00693 -2.11026 D63 -2.17237 -0.00030 0.00000 0.00060 0.00079 -2.17159 D64 -0.00895 -0.00017 0.00000 -0.00271 -0.00287 -0.01182 D65 2.02055 0.00002 0.00000 -0.00484 -0.00474 2.01581 D66 2.07872 -0.00030 0.00000 0.00274 0.00288 2.08159 D67 -2.04105 -0.00018 0.00000 -0.00058 -0.00078 -2.04183 D68 -0.01154 0.00001 0.00000 -0.00270 -0.00265 -0.01419 D69 0.56538 0.00057 0.00000 0.00674 0.00762 0.57300 D70 -1.63091 0.00037 0.00000 0.00872 0.00967 -1.62124 D71 2.59345 0.00028 0.00000 0.00749 0.00808 2.60153 D72 -0.39142 -0.00025 0.00000 -0.00153 -0.00217 -0.39360 D73 0.40560 0.00069 0.00000 -0.05819 -0.05742 0.34818 D74 1.92759 0.00040 0.00000 0.00311 0.00314 1.93072 D75 -0.02707 0.00037 0.00000 0.00156 0.00163 -0.02545 D76 -2.75558 -0.00076 0.00000 0.10489 0.10532 -2.65026 D77 -1.23735 0.00049 0.00000 0.00680 0.00668 -1.23067 D78 3.09117 0.00046 0.00000 0.00524 0.00517 3.09634 D79 0.36266 -0.00067 0.00000 0.10858 0.10886 0.47152 D80 0.04586 -0.00069 0.00000 -0.00496 -0.00501 0.04085 D81 -3.07682 -0.00084 0.00000 -0.00819 -0.00808 -3.08491 D82 -0.00568 0.00011 0.00000 -0.00313 -0.00280 -0.00848 D83 -1.87686 -0.00007 0.00000 0.00718 0.00788 -1.86898 D84 1.73126 -0.00138 0.00000 0.09921 0.09898 1.83024 D85 1.86934 0.00014 0.00000 -0.00778 -0.00822 1.86112 D86 -0.00184 -0.00004 0.00000 0.00253 0.00245 0.00062 D87 -2.67691 -0.00135 0.00000 0.09456 0.09356 -2.58335 D88 -1.71786 0.00101 0.00000 -0.11580 -0.11545 -1.83331 D89 2.69415 0.00082 0.00000 -0.10548 -0.10477 2.58937 D90 0.01908 -0.00048 0.00000 -0.01346 -0.01367 0.00541 D91 -2.44985 0.00029 0.00000 -0.02878 -0.03041 -2.48026 D92 1.19203 -0.00071 0.00000 0.09204 0.08884 1.28086 D93 -1.93286 -0.00043 0.00000 -0.00086 -0.00039 -1.93325 D94 1.22698 -0.00036 0.00000 -0.00355 -0.00328 1.22370 D95 0.03017 -0.00058 0.00000 -0.00596 -0.00588 0.02430 D96 -3.09317 -0.00051 0.00000 -0.00865 -0.00877 -3.10194 D97 2.73967 0.00089 0.00000 -0.09618 -0.09603 2.64364 D98 -0.38368 0.00096 0.00000 -0.09887 -0.09892 -0.48260 D99 -0.04693 0.00082 0.00000 0.00649 0.00652 -0.04040 D100 3.08005 0.00080 0.00000 0.00898 0.00912 3.08917 Item Value Threshold Converged? Maximum Force 0.093000 0.000450 NO RMS Force 0.009258 0.000300 NO Maximum Displacement 0.108300 0.001800 NO RMS Displacement 0.028306 0.001200 NO Predicted change in Energy=-1.578276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098966 -1.530039 -0.072200 2 6 0 -1.800578 -1.771660 0.445962 3 6 0 -2.728615 0.777361 0.433323 4 6 0 -3.565150 -0.248574 -0.079544 5 1 0 -3.657212 -2.329104 -0.581574 6 1 0 -4.502803 0.002141 -0.596732 7 1 0 -2.998924 1.834705 0.281113 8 1 0 -1.333498 -2.760723 0.311039 9 6 0 -1.803471 0.486321 1.564662 10 1 0 -0.945612 1.210363 1.555082 11 1 0 -2.366108 0.673770 2.521903 12 6 0 -1.274605 -0.941526 1.564505 13 1 0 -0.152657 -0.928052 1.542345 14 1 0 -1.565989 -1.446665 2.527767 15 6 0 -1.288457 -1.366809 -2.271822 16 6 0 -0.745463 -0.718609 -1.047108 17 6 0 -1.226899 0.625268 -1.048509 18 6 0 -2.058533 0.779308 -2.274299 19 8 0 -2.096734 -0.449172 -2.964863 20 1 0 0.213644 -1.048208 -0.633564 21 1 0 -0.691345 1.488158 -0.639868 22 8 0 -1.163836 -2.479371 -2.781566 23 8 0 -2.674063 1.698396 -2.793827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418692 0.000000 3 C 2.390984 2.712734 0.000000 4 C 1.363647 2.389491 1.419635 0.000000 5 H 1.099821 2.194007 3.397415 2.142222 0.000000 6 H 2.143237 3.396410 2.193107 1.099788 2.479911 7 H 3.384721 3.803825 1.101913 2.188775 4.302892 8 H 2.185940 1.102095 3.805174 3.382857 2.526401 9 C 2.902297 2.519916 1.490142 2.519325 3.996161 10 H 3.846398 3.294476 2.150566 3.415037 4.944279 11 H 3.481842 3.257221 2.122336 3.009310 4.507302 12 C 2.520604 1.488929 2.519582 2.903391 3.493973 13 H 3.413192 2.151598 3.282366 3.838922 4.330806 14 H 3.019403 2.120039 3.268744 3.497161 3.849664 15 C 2.853582 2.795089 3.740231 3.352591 3.064956 16 C 2.673544 2.109843 2.891798 3.017904 3.359865 17 C 3.017144 2.882327 2.115209 2.677669 3.853928 18 C 3.356311 3.738154 2.789307 2.853662 3.883724 19 O 3.246574 3.670206 3.667605 3.243694 3.413108 20 H 3.394212 2.397050 3.623236 3.902004 4.077613 21 H 3.902358 3.610517 2.409863 3.404255 4.834382 22 O 3.462171 3.365000 4.836356 4.247786 3.328584 23 O 4.243888 4.827059 3.356453 3.457175 4.699085 6 7 8 9 10 6 H 0.000000 7 H 2.527954 0.000000 8 H 4.301390 4.887996 0.000000 9 C 3.491768 2.212407 3.512228 0.000000 10 H 4.329400 2.495774 4.179428 1.122608 0.000000 11 H 3.839588 2.601801 4.213069 1.126058 1.800133 12 C 3.997839 3.511101 2.210006 1.522645 2.176913 13 H 4.936059 4.162303 2.503834 2.173968 2.280736 14 H 4.526191 4.227073 2.587408 2.172650 2.896684 15 C 3.874528 4.437664 2.935336 4.291613 4.626506 16 C 3.852261 3.655361 2.522018 3.064731 3.245364 17 C 3.365105 2.524025 3.650297 2.679627 2.683309 18 C 3.064747 2.920330 4.443137 3.858565 4.011055 19 O 3.406009 4.070184 4.081339 4.634409 4.950661 20 H 4.832128 4.412302 2.493718 3.354956 3.351893 21 H 4.091126 2.508629 4.401088 2.664668 2.227023 22 O 4.698947 5.599893 3.110007 5.300392 5.698093 23 O 3.323973 3.095056 5.596521 4.606895 4.705182 11 12 13 14 15 11 H 0.000000 12 C 2.171905 0.000000 13 H 2.902539 1.122247 0.000000 14 H 2.266379 1.126030 1.799312 0.000000 15 C 5.320253 3.859853 4.003800 4.808269 0.000000 16 C 4.159693 2.673987 2.664686 3.739393 1.488264 17 C 3.748065 3.047123 3.206138 4.147003 2.338515 18 C 4.807213 4.279280 4.595020 5.315768 2.280096 19 O 5.606975 4.629631 4.931905 5.607643 1.405587 20 H 4.424624 2.656647 2.209794 3.649640 2.245374 21 H 3.669449 3.332089 3.300046 4.405916 3.342252 22 O 6.286059 4.611461 4.703751 5.423764 1.230107 23 O 5.422332 5.284197 5.661988 6.280016 3.404097 16 17 18 19 20 16 C 0.000000 17 C 1.427511 0.000000 18 C 2.339638 1.489264 0.000000 19 O 2.361422 2.362932 1.409787 0.000000 20 H 1.095236 2.246745 3.345836 3.336412 0.000000 21 H 2.244681 1.094708 2.245671 3.336760 2.692990 22 O 2.506723 3.556155 3.417131 2.241786 2.925677 23 O 3.551399 2.508391 1.222092 2.230383 4.533147 21 22 23 21 H 0.000000 22 O 4.533365 0.000000 23 O 2.935117 4.442372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802649 -0.685887 1.448940 2 6 0 1.282847 -1.358933 0.296072 3 6 0 1.290168 1.353787 0.300522 4 6 0 0.805329 0.677756 1.450861 5 1 0 0.312390 -1.243388 2.260386 6 1 0 0.315395 1.236520 2.261589 7 1 0 1.142908 2.441073 0.198866 8 1 0 1.137074 -2.446919 0.197836 9 6 0 2.394471 0.756878 -0.502435 10 1 0 2.357355 1.145620 -1.554933 11 1 0 3.367395 1.117694 -0.065127 12 6 0 2.382870 -0.765684 -0.513197 13 1 0 2.327457 -1.134860 -1.571535 14 1 0 3.355824 -1.148456 -0.095120 15 6 0 -1.450093 -1.132788 -0.244684 16 6 0 -0.243914 -0.717169 -1.011054 17 6 0 -0.235026 0.710305 -1.016225 18 6 0 -1.436103 1.147255 -0.251767 19 8 0 -2.121602 0.010266 0.222412 20 1 0 0.142020 -1.356648 -1.812092 21 1 0 0.155027 1.336278 -1.825175 22 8 0 -1.960016 -2.217548 0.031787 23 8 0 -1.939888 2.224777 0.028689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570006 0.8707455 0.6586611 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 469.6087565145 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000597 0.006565 -0.007551 Ang= 1.15 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) = -0.515832452472E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 6 0.011248862 -0.018858835 0.006406933 2 6 0.005680276 0.010793625 -0.019754013 3 6 0.012004115 -0.006439349 -0.019136617 4 6 -0.003209176 0.023218764 0.006153907 5 1 0.001026654 -0.002387348 0.000499569 6 1 -0.000813999 0.002270660 0.000449619 7 1 -0.001779840 -0.000570110 0.000733978 8 1 -0.001484624 -0.000733021 0.000604622 9 6 -0.003877022 -0.000575839 0.003096972 10 1 -0.000166010 0.000176341 -0.000062024 11 1 0.000205518 -0.000354171 0.000368946 12 6 -0.003343875 -0.001165340 0.004267413 13 1 0.000314527 -0.000611487 -0.000162064 14 1 -0.000126671 0.000577050 0.000571273 15 6 0.004279920 -0.014744692 -0.007651129 16 6 -0.007774523 -0.011012819 0.010795570 17 6 -0.013488637 0.004151687 0.009534872 18 6 0.001314100 0.001087442 -0.002056658 19 8 0.000490576 -0.000979365 -0.000898420 20 1 0.000498264 0.001909520 -0.002086611 21 1 0.001211372 -0.000920520 -0.001524784 22 8 -0.003108652 0.016696390 0.007594309 23 8 0.000898845 -0.001528583 0.002254335 ------------------------------------------------------------------- Cartesian Forces: Max 0.023218764 RMS 0.007160365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018562875 RMS 0.002534120 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13691 -0.00682 0.00145 0.00298 0.00406 Eigenvalues --- 0.00719 0.00867 0.00939 0.01139 0.01352 Eigenvalues --- 0.01386 0.01548 0.01636 0.01895 0.02003 Eigenvalues --- 0.02343 0.02493 0.02841 0.03074 0.03189 Eigenvalues --- 0.03304 0.03334 0.03553 0.03630 0.03735 Eigenvalues --- 0.03755 0.03877 0.04540 0.04938 0.05152 Eigenvalues --- 0.05879 0.06449 0.06801 0.07515 0.09218 Eigenvalues --- 0.11592 0.12145 0.13967 0.14279 0.20015 Eigenvalues --- 0.22385 0.23402 0.24930 0.27313 0.28677 Eigenvalues --- 0.30415 0.30998 0.31524 0.32213 0.32308 Eigenvalues --- 0.32423 0.32516 0.33258 0.33996 0.36059 Eigenvalues --- 0.37117 0.41404 0.46393 0.49234 0.55099 Eigenvalues --- 0.69149 0.86394 1.00472 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 R2 1 -0.53477 -0.50563 -0.25775 -0.21942 -0.18989 D84 R23 D88 R8 R1 1 0.16163 0.14424 -0.13455 0.12650 0.12211 RFO step: Lambda0=4.492188280D-04 Lambda=-1.22474005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04932947 RMS(Int)= 0.00252419 Iteration 2 RMS(Cart)= 0.00225445 RMS(Int)= 0.00138439 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00138438 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68094 -0.00902 0.00000 -0.03191 -0.03183 2.64911 R2 2.57692 0.01769 0.00000 0.11310 0.11360 2.69051 R3 2.07836 0.00098 0.00000 -0.00297 -0.00297 2.07539 R4 2.08266 -0.00005 0.00000 0.00100 0.00100 2.08365 R5 2.81367 0.00140 0.00000 0.01121 0.01042 2.82409 R6 3.98703 -0.00801 0.00000 -0.05099 -0.05330 3.93373 R7 4.52977 -0.00378 0.00000 0.13854 0.13884 4.66861 R8 2.68272 -0.00997 0.00000 -0.04131 -0.04095 2.64177 R9 2.08231 -0.00021 0.00000 0.00167 0.00167 2.08398 R10 2.81596 0.00061 0.00000 0.00801 0.00792 2.82388 R11 3.99717 -0.00833 0.00000 -0.02888 -0.02930 3.96786 R12 4.55398 -0.00356 0.00000 0.09587 0.09698 4.65096 R13 2.07830 0.00100 0.00000 -0.00304 -0.00304 2.07526 R14 2.12142 -0.00001 0.00000 0.00078 0.00078 2.12220 R15 2.12794 0.00015 0.00000 -0.00115 -0.00115 2.12679 R16 2.87738 0.00019 0.00000 -0.00750 -0.00829 2.86910 R17 2.12074 0.00043 0.00000 -0.00085 -0.00067 2.12007 R18 2.12789 0.00026 0.00000 -0.00118 -0.00118 2.12671 R19 4.17591 0.00016 0.00000 0.02156 0.02236 4.19827 R20 2.81241 -0.00083 0.00000 0.00516 0.00605 2.81846 R21 2.65617 0.00020 0.00000 -0.00325 -0.00466 2.65151 R22 2.32456 -0.01856 0.00000 -0.06470 -0.06470 2.25987 R23 2.69760 0.00298 0.00000 0.01637 0.01865 2.71625 R24 2.06970 0.00064 0.00000 0.01009 0.01100 2.08070 R25 2.81430 -0.00146 0.00000 -0.00034 -0.00010 2.81420 R26 2.06870 0.00087 0.00000 0.00763 0.00761 2.07631 R27 2.66411 0.00102 0.00000 0.00023 -0.00157 2.66254 R28 2.30942 -0.00256 0.00000 -0.00353 -0.00353 2.30589 A1 2.06564 -0.00125 0.00000 -0.01333 -0.01395 2.05168 A2 2.10593 -0.00181 0.00000 0.00807 0.00660 2.11253 A3 2.10219 0.00297 0.00000 0.01683 0.01538 2.11757 A4 2.08979 -0.00092 0.00000 0.00185 0.00165 2.09143 A5 2.09755 -0.00045 0.00000 0.00434 0.00482 2.10237 A6 1.68526 0.00068 0.00000 0.02033 0.02118 1.70644 A7 2.15693 0.00123 0.00000 0.00734 0.00620 2.16314 A8 2.02931 0.00054 0.00000 0.00538 0.00473 2.03403 A9 1.72070 0.00061 0.00000 -0.04189 -0.04267 1.67803 A10 1.42993 0.00037 0.00000 -0.02152 -0.02037 1.40956 A11 1.64757 0.00088 0.00000 -0.00941 -0.00995 1.63762 A12 1.44367 0.00074 0.00000 -0.01407 -0.01444 1.42923 A13 2.09323 -0.00128 0.00000 -0.00049 -0.00058 2.09265 A14 2.09321 -0.00007 0.00000 0.01158 0.01186 2.10507 A15 1.68434 0.00085 0.00000 0.01939 0.02011 1.70445 A16 2.15367 0.00141 0.00000 0.01036 0.01006 2.16373 A17 2.03150 0.00049 0.00000 0.00142 0.00055 2.03206 A18 1.71771 0.00055 0.00000 -0.03943 -0.04001 1.67770 A19 1.43321 0.00035 0.00000 -0.02317 -0.02228 1.41093 A20 1.64793 0.00088 0.00000 -0.01343 -0.01361 1.63433 A21 1.44129 0.00065 0.00000 -0.01986 -0.02032 1.42097 A22 2.06659 -0.00130 0.00000 -0.01653 -0.01690 2.04969 A23 2.10392 0.00277 0.00000 0.01171 0.01005 2.11397 A24 2.10312 -0.00155 0.00000 0.01665 0.01503 2.11814 A25 1.91982 -0.00046 0.00000 -0.00598 -0.00607 1.91375 A26 1.87830 0.00034 0.00000 0.00824 0.00838 1.88667 A27 1.98091 0.00050 0.00000 0.00066 0.00049 1.98140 A28 1.85637 0.00006 0.00000 -0.00393 -0.00393 1.85244 A29 1.91706 -0.00064 0.00000 -0.00483 -0.00503 1.91203 A30 1.90682 0.00020 0.00000 0.00592 0.00616 1.91297 A31 1.98254 0.00014 0.00000 0.00234 0.00257 1.98511 A32 1.92306 -0.00065 0.00000 -0.01186 -0.01146 1.91159 A33 1.87667 0.00064 0.00000 0.01162 0.01104 1.88771 A34 1.91345 -0.00033 0.00000 -0.00184 -0.00302 1.91043 A35 1.90785 0.00014 0.00000 0.00563 0.00609 1.91393 A36 1.85561 0.00009 0.00000 -0.00603 -0.00548 1.85013 A37 1.75637 -0.00060 0.00000 0.03785 0.03707 1.79344 A38 1.90838 0.00012 0.00000 0.00468 0.00667 1.91506 A39 2.34335 0.00087 0.00000 0.00151 0.00052 2.34387 A40 2.03130 -0.00099 0.00000 -0.00623 -0.00723 2.02408 A41 1.75433 -0.00033 0.00000 0.07442 0.07417 1.82850 A42 1.87749 0.00054 0.00000 0.00498 0.00544 1.88293 A43 1.86102 -0.00020 0.00000 -0.00627 -0.00852 1.85250 A44 2.09342 0.00032 0.00000 -0.02981 -0.04035 2.05307 A45 2.18832 -0.00122 0.00000 -0.06429 -0.07022 2.11809 A46 1.88225 0.00069 0.00000 -0.00086 -0.00190 1.88035 A47 1.74439 -0.00026 0.00000 0.07258 0.07235 1.81675 A48 1.86138 -0.00024 0.00000 -0.00091 -0.00105 1.86033 A49 2.18548 -0.00141 0.00000 -0.04781 -0.05133 2.13414 A50 2.09313 0.00029 0.00000 -0.02818 -0.03438 2.05875 A51 1.90517 0.00020 0.00000 0.00283 0.00386 1.90902 A52 2.35881 -0.00124 0.00000 -0.00430 -0.00482 2.35399 A53 2.01912 0.00104 0.00000 0.00145 0.00094 2.02006 A54 1.88787 0.00009 0.00000 0.00053 -0.00029 1.88758 A55 0.96875 0.00068 0.00000 -0.02335 -0.02336 0.94539 A56 1.78265 -0.00132 0.00000 -0.06541 -0.06741 1.71524 D1 -2.96319 -0.00010 0.00000 0.04506 0.04544 -2.91775 D2 0.57633 0.00215 0.00000 0.01080 0.01081 0.58714 D3 -1.15127 0.00080 0.00000 0.00862 0.00851 -1.14276 D4 -1.20614 0.00057 0.00000 0.02171 0.02273 -1.18341 D5 0.03195 -0.00053 0.00000 0.13574 0.13571 0.16766 D6 -2.71172 0.00172 0.00000 0.10148 0.10108 -2.61064 D7 1.84387 0.00037 0.00000 0.09930 0.09878 1.94265 D8 1.78900 0.00014 0.00000 0.11240 0.11300 1.90200 D9 -0.00166 -0.00003 0.00000 -0.00148 -0.00156 -0.00322 D10 2.99253 -0.00079 0.00000 0.09046 0.09022 3.08274 D11 -2.99713 0.00081 0.00000 -0.09121 -0.09133 -3.08846 D12 -0.00294 0.00006 0.00000 0.00073 0.00044 -0.00249 D13 -0.54179 -0.00251 0.00000 -0.01657 -0.01665 -0.55843 D14 -2.69631 -0.00169 0.00000 -0.00676 -0.00585 -2.70216 D15 1.57157 -0.00180 0.00000 0.00015 0.00061 1.57218 D16 2.98446 -0.00002 0.00000 -0.04891 -0.04950 2.93496 D17 0.82993 0.00080 0.00000 -0.03911 -0.03870 0.79123 D18 -1.18537 0.00069 0.00000 -0.03220 -0.03225 -1.21762 D19 1.20719 -0.00127 0.00000 0.00234 0.00303 1.21023 D20 -0.94733 -0.00044 0.00000 0.01215 0.01383 -0.93350 D21 -2.96264 -0.00056 0.00000 0.01906 0.02029 -2.94235 D22 1.63644 -0.00071 0.00000 -0.01552 -0.01707 1.61937 D23 -0.51809 0.00011 0.00000 -0.00571 -0.00627 -0.52435 D24 -2.53339 0.00000 0.00000 0.00120 0.00019 -2.53320 D25 -0.93358 0.00090 0.00000 -0.01981 -0.01929 -0.95287 D26 1.00987 0.00071 0.00000 0.00562 0.00558 1.01545 D27 1.18676 0.00025 0.00000 -0.02239 -0.02241 1.16435 D28 3.13021 0.00007 0.00000 0.00304 0.00246 3.13267 D29 -3.04699 0.00109 0.00000 -0.02576 -0.02571 -3.07270 D30 -1.10354 0.00090 0.00000 -0.00034 -0.00085 -1.10439 D31 2.41222 0.00020 0.00000 0.00479 0.00520 2.41742 D32 -1.76825 -0.00038 0.00000 -0.00608 -0.00542 -1.77367 D33 0.29048 -0.00008 0.00000 0.00743 0.00784 0.29832 D34 2.95442 0.00014 0.00000 -0.04560 -0.04546 2.90896 D35 -0.03985 0.00052 0.00000 -0.13707 -0.13702 -0.17687 D36 -0.58087 -0.00223 0.00000 -0.00918 -0.00926 -0.59013 D37 2.70805 -0.00185 0.00000 -0.10065 -0.10083 2.60723 D38 1.14571 -0.00070 0.00000 -0.01089 -0.01044 1.13527 D39 -1.84855 -0.00033 0.00000 -0.10235 -0.10201 -1.95056 D40 1.19241 -0.00035 0.00000 -0.02031 -0.02105 1.17136 D41 -1.80185 0.00003 0.00000 -0.11178 -0.11261 -1.91446 D42 2.71883 0.00182 0.00000 0.00264 0.00271 2.72154 D43 -1.54895 0.00184 0.00000 -0.00060 -0.00053 -1.54947 D44 0.56323 0.00264 0.00000 0.01304 0.01350 0.57673 D45 -0.80298 -0.00086 0.00000 0.03729 0.03733 -0.76565 D46 1.21243 -0.00083 0.00000 0.03405 0.03410 1.24652 D47 -2.95859 -0.00003 0.00000 0.04769 0.04813 -2.91046 D48 0.97149 0.00032 0.00000 -0.01407 -0.01475 0.95674 D49 2.98690 0.00034 0.00000 -0.01731 -0.01799 2.96891 D50 -1.18411 0.00114 0.00000 -0.00367 -0.00396 -1.18807 D51 0.54697 -0.00022 0.00000 -0.00022 0.00053 0.54750 D52 2.56238 -0.00020 0.00000 -0.00346 -0.00271 2.55967 D53 -1.60864 0.00060 0.00000 0.01018 0.01132 -1.59731 D54 -0.99374 -0.00100 0.00000 -0.00800 -0.00844 -1.00218 D55 0.94751 -0.00115 0.00000 0.02075 0.02102 0.96853 D56 -3.11674 0.00000 0.00000 -0.00335 -0.00343 -3.12017 D57 -1.17549 -0.00015 0.00000 0.02540 0.02604 -1.14946 D58 1.11517 -0.00078 0.00000 0.00446 0.00427 1.11944 D59 3.05642 -0.00093 0.00000 0.03320 0.03373 3.09015 D60 -0.01447 0.00005 0.00000 0.00417 0.00387 -0.01061 D61 2.14529 -0.00095 0.00000 -0.01107 -0.01154 2.13376 D62 -2.11026 -0.00095 0.00000 -0.01616 -0.01639 -2.12665 D63 -2.17159 0.00078 0.00000 0.01518 0.01522 -2.15637 D64 -0.01182 -0.00022 0.00000 -0.00005 -0.00018 -0.01200 D65 2.01581 -0.00023 0.00000 -0.00514 -0.00503 2.01078 D66 2.08159 0.00096 0.00000 0.01926 0.01929 2.10088 D67 -2.04183 -0.00005 0.00000 0.00402 0.00389 -2.03794 D68 -0.01419 -0.00005 0.00000 -0.00107 -0.00096 -0.01516 D69 0.57300 -0.00070 0.00000 0.02629 0.02758 0.60058 D70 -1.62124 -0.00019 0.00000 0.03296 0.03437 -1.58686 D71 2.60153 -0.00023 0.00000 0.03064 0.03180 2.63333 D72 -0.39360 -0.00001 0.00000 -0.01435 -0.01509 -0.40869 D73 0.34818 -0.00125 0.00000 -0.09335 -0.09422 0.25395 D74 1.93072 0.00022 0.00000 0.04328 0.04394 1.97467 D75 -0.02545 -0.00017 0.00000 0.01028 0.01028 -0.01517 D76 -2.65026 0.00208 0.00000 0.19691 0.19639 -2.45388 D77 -1.23067 0.00016 0.00000 0.04088 0.04149 -1.18919 D78 3.09634 -0.00022 0.00000 0.00788 0.00782 3.10416 D79 0.47152 0.00203 0.00000 0.19451 0.19393 0.66545 D80 0.04085 0.00045 0.00000 -0.01790 -0.01799 0.02286 D81 -3.08491 0.00048 0.00000 -0.01605 -0.01610 -3.10101 D82 -0.00848 -0.00004 0.00000 -0.00104 -0.00066 -0.00914 D83 -1.86898 0.00007 0.00000 -0.08210 -0.08138 -1.95036 D84 1.83024 0.00230 0.00000 0.05965 0.05802 1.88826 D85 1.86112 -0.00028 0.00000 0.08216 0.08189 1.94301 D86 0.00062 -0.00017 0.00000 0.00109 0.00117 0.00179 D87 -2.58335 0.00206 0.00000 0.14285 0.14057 -2.44278 D88 -1.83331 -0.00207 0.00000 -0.10290 -0.10036 -1.93367 D89 2.58937 -0.00196 0.00000 -0.18396 -0.18108 2.40829 D90 0.00541 0.00027 0.00000 -0.04221 -0.04168 -0.03627 D91 -2.48026 -0.00092 0.00000 -0.09418 -0.09138 -2.57164 D92 1.28086 0.00133 0.00000 0.10881 0.10326 1.38412 D93 -1.93325 -0.00012 0.00000 -0.03954 -0.03977 -1.97302 D94 1.22370 -0.00008 0.00000 -0.03762 -0.03810 1.18560 D95 0.02430 0.00045 0.00000 -0.01214 -0.01226 0.01204 D96 -3.10194 0.00049 0.00000 -0.01022 -0.01059 -3.11253 D97 2.64364 -0.00228 0.00000 -0.15304 -0.15170 2.49194 D98 -0.48260 -0.00224 0.00000 -0.15113 -0.15003 -0.63263 D99 -0.04040 -0.00057 0.00000 0.01861 0.01876 -0.02164 D100 3.08917 -0.00062 0.00000 0.01705 0.01738 3.10656 Item Value Threshold Converged? Maximum Force 0.018563 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.249335 0.001800 NO RMS Displacement 0.049225 0.001200 NO Predicted change in Energy=-7.743795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123317 -1.569498 -0.037042 2 6 0 -1.827877 -1.785000 0.453445 3 6 0 -2.760859 0.766114 0.441758 4 6 0 -3.610573 -0.231734 -0.044654 5 1 0 -3.717377 -2.395942 -0.449631 6 1 0 -4.594995 0.011400 -0.466311 7 1 0 -2.996878 1.827374 0.256884 8 1 0 -1.332146 -2.755452 0.285372 9 6 0 -1.815777 0.480586 1.563506 10 1 0 -0.954451 1.200126 1.524053 11 1 0 -2.350717 0.685839 2.532188 12 6 0 -1.288735 -0.943261 1.564375 13 1 0 -0.168150 -0.927035 1.512684 14 1 0 -1.547184 -1.442073 2.539529 15 6 0 -1.246941 -1.354981 -2.306596 16 6 0 -0.791394 -0.746650 -1.023291 17 6 0 -1.272067 0.607957 -1.030396 18 6 0 -2.008350 0.791130 -2.311831 19 8 0 -1.985031 -0.414328 -3.040859 20 1 0 0.223097 -0.992809 -0.673233 21 1 0 -0.667581 1.447002 -0.659153 22 8 0 -1.101520 -2.424284 -2.821910 23 8 0 -2.587049 1.722799 -2.846662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401850 0.000000 3 C 2.411578 2.716390 0.000000 4 C 1.423759 2.416349 1.397967 0.000000 5 H 1.098247 2.181515 3.421710 2.204362 0.000000 6 H 2.202123 3.424901 2.181338 1.098178 2.562379 7 H 3.411908 3.801900 1.102794 2.169670 4.342197 8 H 2.172265 1.102622 3.803565 3.416036 2.521667 9 C 2.911058 2.522947 1.494331 2.512941 3.992896 10 H 3.848612 3.289385 2.150079 3.400889 4.945796 11 H 3.504911 3.271021 2.131797 3.011526 4.500709 12 C 2.514439 1.494444 2.519798 2.913104 3.473443 13 H 3.398150 2.147740 3.276550 3.841748 4.313396 14 H 3.023103 2.132635 3.278680 3.521434 3.815060 15 C 2.952571 2.853109 3.787405 3.459021 3.261130 16 C 2.662261 2.081639 2.883334 3.028306 3.407437 17 C 3.025754 2.870009 2.099702 2.673084 3.916662 18 C 3.462713 3.783618 2.854671 2.958625 4.067676 19 O 3.413654 3.756808 3.758188 3.413646 3.693546 20 H 3.454823 2.470520 3.638820 3.958709 4.188809 21 H 3.939154 3.609709 2.461184 3.443395 4.910537 22 O 3.545957 3.415294 4.856292 4.337716 3.531461 23 O 4.361281 4.875624 3.429163 3.566378 4.897696 6 7 8 9 10 6 H 0.000000 7 H 2.524826 0.000000 8 H 4.343580 4.875904 0.000000 9 C 3.473376 2.217228 3.512758 0.000000 10 H 4.316037 2.484083 4.162161 1.123021 0.000000 11 H 3.805607 2.626334 4.234165 1.125448 1.797327 12 C 3.995800 3.507663 2.218506 1.518260 2.169673 13 H 4.939032 4.143128 2.490841 2.167638 2.267866 14 H 4.520709 4.242801 2.617715 2.172874 2.892013 15 C 4.057476 4.445345 2.947351 4.320946 4.613892 16 C 3.918194 3.623342 2.457703 3.040886 3.210216 17 C 3.422852 2.473669 3.612116 2.653332 2.641354 18 C 3.271797 2.940967 4.447579 3.892526 3.998999 19 O 3.690726 4.113900 4.119580 4.693581 4.950453 20 H 4.925979 4.380273 2.538625 3.366141 3.320189 21 H 4.186015 2.531686 4.358256 2.681889 2.215769 22 O 4.866803 5.581035 3.133379 5.308513 5.660863 23 O 3.553421 3.132235 5.607063 4.646240 4.694861 11 12 13 14 15 11 H 0.000000 12 C 2.172196 0.000000 13 H 2.899026 1.121895 0.000000 14 H 2.274583 1.125404 1.794829 0.000000 15 C 5.366293 3.893029 3.991720 4.856198 0.000000 16 C 4.138230 2.642352 2.617660 3.707900 1.491463 17 C 3.723110 3.023143 3.168926 4.125855 2.341463 18 C 4.857244 4.307079 4.578793 5.360556 2.277183 19 O 5.692359 4.687513 4.929370 5.691108 1.403121 20 H 4.440395 2.700923 2.221629 3.695616 2.227118 21 H 3.687408 3.323141 3.256127 4.399093 3.301641 22 O 6.316623 4.633355 4.679919 5.468856 1.195869 23 O 5.482989 5.315143 5.645937 6.333150 3.400043 16 17 18 19 20 16 C 0.000000 17 C 1.437379 0.000000 18 C 2.346504 1.489208 0.000000 19 O 2.367654 2.365449 1.408955 0.000000 20 H 1.101058 2.219355 3.293448 3.288787 0.000000 21 H 2.227113 1.098736 2.226920 3.297385 2.597341 22 O 2.479045 3.526060 3.379557 2.206457 2.901817 23 O 3.556295 2.504171 1.220223 2.228778 4.471604 21 22 23 21 H 0.000000 22 O 4.455633 0.000000 23 O 2.923289 4.405190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909508 -0.713957 1.460520 2 6 0 1.319453 -1.357332 0.284426 3 6 0 1.316095 1.359025 0.297274 4 6 0 0.906140 0.709789 1.465495 5 1 0 0.553168 -1.288843 2.325780 6 1 0 0.544183 1.273501 2.335673 7 1 0 1.125261 2.437942 0.172072 8 1 0 1.139497 -2.437924 0.159068 9 6 0 2.379942 0.766847 -0.569087 10 1 0 2.270172 1.151775 -1.618353 11 1 0 3.376813 1.138678 -0.202175 12 6 0 2.375766 -0.751354 -0.581805 13 1 0 2.251364 -1.115948 -1.635486 14 1 0 3.375573 -1.135646 -0.236495 15 6 0 -1.480590 -1.142209 -0.219273 16 6 0 -0.242128 -0.727932 -0.939723 17 6 0 -0.245760 0.709425 -0.946663 18 6 0 -1.480346 1.134946 -0.230792 19 8 0 -2.184605 -0.004984 0.204792 20 1 0 0.046512 -1.304490 -1.832246 21 1 0 0.068397 1.292743 -1.823170 22 8 0 -1.982306 -2.196044 0.041140 23 8 0 -1.995516 2.209119 0.033207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617813 0.8463601 0.6460090 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 468.0438544277 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000156 -0.011389 -0.002330 Ang= -1.33 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) = -0.483817780940E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 6 -0.027202448 0.043132079 0.005527520 2 6 0.025028549 0.015082914 -0.021071174 3 6 0.029669784 0.007362842 -0.018751705 4 6 0.005959339 -0.053541471 0.004954536 5 1 0.000691034 0.001863201 -0.002813658 6 1 0.001707409 -0.000634560 -0.002833222 7 1 -0.003144047 0.000338826 0.003480430 8 1 -0.002286312 -0.002334469 0.003781161 9 6 -0.004783104 0.001964560 0.002220210 10 1 -0.000197182 0.000568901 0.000144374 11 1 -0.000544245 -0.000689676 -0.000099714 12 6 -0.002138677 -0.004967550 0.003218897 13 1 0.001152944 -0.000552942 0.000138626 14 1 -0.001131974 0.000272177 -0.000056118 15 6 -0.004512772 0.041977773 0.025514292 16 6 -0.004169463 -0.003255054 0.008981589 17 6 -0.008904423 0.003021924 0.008684224 18 6 -0.000824154 -0.002271056 0.000309232 19 8 -0.003246311 0.007590041 -0.000752704 20 1 -0.004346775 -0.002204243 0.002093232 21 1 -0.003078882 -0.000808066 0.001470094 22 8 0.007299546 -0.053651469 -0.024329792 23 8 -0.000997838 0.001735318 0.000189669 ------------------------------------------------------------------- Cartesian Forces: Max 0.053651469 RMS 0.014564321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059344807 RMS 0.005978076 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 --- -0.13942 -0.00346 0.00153 0.00304 0.00401 Eigenvalues --- 0.00712 0.00871 0.00941 0.01148 0.01341 Eigenvalues --- 0.01468 0.01543 0.01715 0.01908 0.01980 Eigenvalues --- 0.02294 0.02406 0.02784 0.03062 0.03094 Eigenvalues --- 0.03173 0.03320 0.03512 0.03576 0.03636 Eigenvalues --- 0.03725 0.03761 0.04321 0.04864 0.05035 Eigenvalues --- 0.05516 0.06398 0.06793 0.07494 0.09211 Eigenvalues --- 0.11581 0.12145 0.13750 0.14305 0.19928 Eigenvalues --- 0.22387 0.23737 0.26739 0.27277 0.29536 Eigenvalues --- 0.30219 0.31346 0.31520 0.32207 0.32301 Eigenvalues --- 0.32400 0.32681 0.33261 0.34059 0.36048 Eigenvalues --- 0.37102 0.41608 0.46415 0.49468 0.55116 Eigenvalues --- 0.70352 0.87699 1.00954 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 D88 1 0.52656 0.51280 0.18450 -0.17824 0.17154 R12 R2 R23 D98 D79 1 0.16690 0.16668 -0.14880 0.14877 -0.14118 RFO step: Lambda0=7.438120367D-03 Lambda=-1.27538935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.05166443 RMS(Int)= 0.00373591 Iteration 2 RMS(Cart)= 0.00321944 RMS(Int)= 0.00177891 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00177886 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64911 0.01001 0.00000 -0.00729 -0.00706 2.64205 R2 2.69051 -0.04445 0.00000 -0.01764 -0.01676 2.67375 R3 2.07539 -0.00072 0.00000 0.00243 0.00243 2.07782 R4 2.08365 0.00045 0.00000 0.00107 0.00107 2.08473 R5 2.82409 -0.00244 0.00000 -0.00478 -0.00609 2.81800 R6 3.93373 -0.01197 0.00000 0.07902 0.07510 4.00883 R7 4.66861 -0.00671 0.00000 -0.15233 -0.15171 4.51690 R8 2.64177 0.01268 0.00000 -0.00019 0.00038 2.64216 R9 2.08398 0.00042 0.00000 0.00104 0.00104 2.08502 R10 2.82388 -0.00286 0.00000 -0.00416 -0.00426 2.81962 R11 3.96786 -0.01246 0.00000 0.01456 0.01460 3.98246 R12 4.65096 -0.00556 0.00000 -0.09132 -0.09005 4.56091 R13 2.07526 -0.00058 0.00000 0.00228 0.00228 2.07754 R14 2.12220 0.00021 0.00000 -0.00020 -0.00020 2.12201 R15 2.12679 0.00005 0.00000 0.00030 0.00030 2.12709 R16 2.86910 -0.00147 0.00000 0.00355 0.00244 2.87154 R17 2.12007 0.00118 0.00000 0.00234 0.00256 2.12263 R18 2.12671 0.00009 0.00000 0.00019 0.00019 2.12689 R19 4.19827 0.00122 0.00000 -0.03578 -0.03448 4.16379 R20 2.81846 0.00274 0.00000 -0.00452 -0.00326 2.81519 R21 2.65151 0.00722 0.00000 0.01006 0.00851 2.66002 R22 2.25987 0.05934 0.00000 0.02510 0.02510 2.28497 R23 2.71625 0.00126 0.00000 -0.02936 -0.02678 2.68947 R24 2.08070 0.00097 0.00000 -0.01312 -0.01148 2.06922 R25 2.81420 -0.00046 0.00000 0.00217 0.00225 2.81645 R26 2.07631 0.00121 0.00000 -0.00536 -0.00548 2.07083 R27 2.66254 -0.00130 0.00000 0.00107 -0.00115 2.66139 R28 2.30589 0.00172 0.00000 -0.00029 -0.00029 2.30560 A1 2.05168 0.00347 0.00000 0.00123 0.00041 2.05210 A2 2.11253 -0.00051 0.00000 0.00324 0.00067 2.11320 A3 2.11757 -0.00303 0.00000 -0.01022 -0.01275 2.10482 A4 2.09143 0.00128 0.00000 -0.00866 -0.00909 2.08234 A5 2.10237 -0.00161 0.00000 0.00506 0.00577 2.10814 A6 1.70644 -0.00021 0.00000 -0.01820 -0.01690 1.68954 A7 2.16314 0.00070 0.00000 0.00036 -0.00166 2.16148 A8 2.03403 -0.00080 0.00000 -0.01077 -0.01169 2.02234 A9 1.67803 0.00014 0.00000 0.04557 0.04468 1.72271 A10 1.40956 0.00005 0.00000 0.01479 0.01653 1.42609 A11 1.63762 0.00327 0.00000 0.01461 0.01370 1.65132 A12 1.42923 0.00209 0.00000 0.02069 0.02028 1.44951 A13 2.09265 0.00199 0.00000 -0.00793 -0.00835 2.08430 A14 2.10507 -0.00208 0.00000 -0.00266 -0.00237 2.10271 A15 1.70445 -0.00053 0.00000 -0.01265 -0.01182 1.69263 A16 2.16373 0.00035 0.00000 -0.00277 -0.00297 2.16075 A17 2.03206 -0.00101 0.00000 -0.00732 -0.00874 2.02332 A18 1.67770 -0.00001 0.00000 0.03958 0.03917 1.71687 A19 1.41093 0.00015 0.00000 0.01785 0.01896 1.42989 A20 1.63433 0.00369 0.00000 0.02603 0.02580 1.66012 A21 1.42097 0.00223 0.00000 0.03314 0.03231 1.45329 A22 2.04969 0.00350 0.00000 0.00068 0.00028 2.04996 A23 2.11397 -0.00270 0.00000 -0.00808 -0.01073 2.10324 A24 2.11814 -0.00087 0.00000 0.00179 -0.00089 2.11725 A25 1.91375 0.00046 0.00000 0.00166 0.00151 1.91526 A26 1.88667 0.00105 0.00000 -0.00418 -0.00378 1.88290 A27 1.98140 -0.00298 0.00000 -0.00110 -0.00154 1.97986 A28 1.85244 -0.00037 0.00000 0.00373 0.00366 1.85610 A29 1.91203 0.00178 0.00000 0.00291 0.00282 1.91485 A30 1.91297 0.00020 0.00000 -0.00279 -0.00243 1.91054 A31 1.98511 -0.00244 0.00000 -0.00540 -0.00501 1.98010 A32 1.91159 0.00004 0.00000 0.00419 0.00447 1.91607 A33 1.88771 0.00085 0.00000 -0.00415 -0.00492 1.88279 A34 1.91043 0.00166 0.00000 0.00178 0.00043 1.91086 A35 1.91393 -0.00017 0.00000 -0.00213 -0.00146 1.91247 A36 1.85013 0.00024 0.00000 0.00651 0.00726 1.85739 A37 1.79344 -0.00183 0.00000 -0.02659 -0.02789 1.76555 A38 1.91506 -0.00329 0.00000 -0.01130 -0.00878 1.90628 A39 2.34387 0.00029 0.00000 0.01058 0.00931 2.35317 A40 2.02408 0.00302 0.00000 0.00056 -0.00073 2.02334 A41 1.82850 -0.00209 0.00000 -0.07552 -0.07548 1.75302 A42 1.88293 -0.00140 0.00000 -0.01266 -0.01167 1.87126 A43 1.85250 0.00093 0.00000 0.01371 0.01039 1.86289 A44 2.05307 0.00001 0.00000 0.05347 0.04001 2.09308 A45 2.11809 -0.00007 0.00000 0.09177 0.08284 2.20093 A46 1.88035 -0.00163 0.00000 0.00846 0.00674 1.88709 A47 1.81675 -0.00204 0.00000 -0.07841 -0.07822 1.73853 A48 1.86033 0.00075 0.00000 0.00049 0.00093 1.86126 A49 2.13414 -0.00066 0.00000 0.05050 0.04741 2.18156 A50 2.05875 0.00027 0.00000 0.03765 0.03225 2.09100 A51 1.90902 0.00058 0.00000 -0.00343 -0.00268 1.90635 A52 2.35399 -0.00138 0.00000 -0.00006 -0.00045 2.35354 A53 2.02006 0.00080 0.00000 0.00341 0.00303 2.02310 A54 1.88758 0.00105 0.00000 -0.00039 -0.00156 1.88602 A55 0.94539 0.00052 0.00000 0.02537 0.02525 0.97064 A56 1.71524 -0.00077 0.00000 0.07830 0.07448 1.78971 D1 -2.91775 -0.00091 0.00000 -0.04509 -0.04432 -2.96207 D2 0.58714 0.00282 0.00000 0.00256 0.00270 0.58984 D3 -1.14276 -0.00054 0.00000 -0.00467 -0.00434 -1.14710 D4 -1.18341 0.00064 0.00000 -0.03101 -0.02959 -1.21300 D5 0.16766 -0.00246 0.00000 -0.16026 -0.16015 0.00751 D6 -2.61064 0.00127 0.00000 -0.11261 -0.11313 -2.72377 D7 1.94265 -0.00209 0.00000 -0.11984 -0.12017 1.82248 D8 1.90200 -0.00090 0.00000 -0.14618 -0.14542 1.75658 D9 -0.00322 -0.00012 0.00000 -0.00364 -0.00378 -0.00701 D10 3.08274 -0.00153 0.00000 -0.11697 -0.11668 2.96607 D11 -3.08846 0.00135 0.00000 0.11142 0.11101 -2.97745 D12 -0.00249 -0.00007 0.00000 -0.00192 -0.00189 -0.00438 D13 -0.55843 -0.00078 0.00000 0.00982 0.00979 -0.54865 D14 -2.70216 -0.00124 0.00000 0.00816 0.00941 -2.69275 D15 1.57218 -0.00201 0.00000 0.00050 0.00113 1.57331 D16 2.93496 0.00241 0.00000 0.05568 0.05491 2.98986 D17 0.79123 0.00195 0.00000 0.05402 0.05453 0.84576 D18 -1.21762 0.00118 0.00000 0.04636 0.04625 -1.17137 D19 1.21023 0.00068 0.00000 -0.00166 -0.00056 1.20967 D20 -0.93350 0.00022 0.00000 -0.00331 -0.00093 -0.93443 D21 -2.94235 -0.00055 0.00000 -0.01097 -0.00921 -2.95156 D22 1.61937 0.00096 0.00000 0.02420 0.02208 1.64145 D23 -0.52435 0.00051 0.00000 0.02255 0.02170 -0.50265 D24 -2.53320 -0.00026 0.00000 0.01489 0.01342 -2.51978 D25 -0.95287 -0.00225 0.00000 0.03380 0.03439 -0.91848 D26 1.01545 -0.00276 0.00000 0.00920 0.00904 1.02449 D27 1.16435 -0.00094 0.00000 0.03133 0.03132 1.19567 D28 3.13267 -0.00145 0.00000 0.00673 0.00597 3.13863 D29 -3.07270 -0.00123 0.00000 0.02863 0.02861 -3.04409 D30 -1.10439 -0.00174 0.00000 0.00403 0.00326 -1.10112 D31 2.41742 -0.00064 0.00000 0.00572 0.00658 2.42400 D32 -1.77367 0.00110 0.00000 0.00530 0.00647 -1.76721 D33 0.29832 -0.00031 0.00000 -0.01512 -0.01449 0.28383 D34 2.90896 0.00100 0.00000 0.05611 0.05611 2.96507 D35 -0.17687 0.00247 0.00000 0.17007 0.17030 -0.00657 D36 -0.59013 -0.00275 0.00000 -0.00323 -0.00334 -0.59347 D37 2.60723 -0.00127 0.00000 0.11073 0.11085 2.71807 D38 1.13527 0.00082 0.00000 0.01915 0.01931 1.15458 D39 -1.95056 0.00230 0.00000 0.13311 0.13350 -1.81706 D40 1.17136 -0.00101 0.00000 0.03937 0.03833 1.20969 D41 -1.91446 0.00046 0.00000 0.15333 0.15252 -1.76195 D42 2.72154 0.00126 0.00000 0.01718 0.01727 2.73881 D43 -1.54947 0.00165 0.00000 0.02019 0.02034 -1.52914 D44 0.57673 0.00071 0.00000 0.01293 0.01357 0.59030 D45 -0.76565 -0.00175 0.00000 -0.04035 -0.04018 -0.80583 D46 1.24652 -0.00137 0.00000 -0.03734 -0.03712 1.20941 D47 -2.91046 -0.00231 0.00000 -0.04460 -0.04388 -2.95434 D48 0.95674 -0.00002 0.00000 0.01651 0.01575 0.97249 D49 2.96891 0.00037 0.00000 0.01952 0.01881 2.98772 D50 -1.18807 -0.00057 0.00000 0.01226 0.01205 -1.17603 D51 0.54750 -0.00005 0.00000 0.00069 0.00115 0.54865 D52 2.55967 0.00033 0.00000 0.00370 0.00422 2.56388 D53 -1.59731 -0.00061 0.00000 -0.00356 -0.00255 -1.59987 D54 -1.00218 0.00355 0.00000 -0.00439 -0.00490 -1.00709 D55 0.96853 0.00281 0.00000 -0.03593 -0.03542 0.93311 D56 -3.12017 0.00161 0.00000 -0.00242 -0.00250 -3.12267 D57 -1.14946 0.00086 0.00000 -0.03396 -0.03303 -1.18248 D58 1.11944 0.00207 0.00000 -0.00398 -0.00422 1.11522 D59 3.09015 0.00133 0.00000 -0.03552 -0.03474 3.05542 D60 -0.01061 -0.00025 0.00000 -0.01681 -0.01734 -0.02795 D61 2.13376 -0.00068 0.00000 -0.01384 -0.01473 2.11902 D62 -2.12665 0.00046 0.00000 -0.00620 -0.00657 -2.13322 D63 -2.15637 -0.00008 0.00000 -0.02037 -0.02033 -2.17669 D64 -0.01200 -0.00051 0.00000 -0.01740 -0.01772 -0.02972 D65 2.01078 0.00063 0.00000 -0.00976 -0.00956 2.00122 D66 2.10088 -0.00077 0.00000 -0.02494 -0.02496 2.07593 D67 -2.03794 -0.00120 0.00000 -0.02196 -0.02235 -2.06029 D68 -0.01516 -0.00006 0.00000 -0.01432 -0.01419 -0.02934 D69 0.60058 -0.00186 0.00000 -0.04532 -0.04344 0.55714 D70 -1.58686 0.00006 0.00000 -0.04258 -0.04046 -1.62733 D71 2.63333 -0.00072 0.00000 -0.04460 -0.04302 2.59032 D72 -0.40869 0.00110 0.00000 0.02383 0.02305 -0.38564 D73 0.25395 -0.00203 0.00000 0.12242 0.12123 0.37519 D74 1.97467 -0.00184 0.00000 -0.06107 -0.06037 1.91430 D75 -0.01517 0.00025 0.00000 -0.01981 -0.01998 -0.03514 D76 -2.45388 -0.00072 0.00000 -0.23503 -0.23439 -2.68827 D77 -1.18919 -0.00102 0.00000 -0.07091 -0.07053 -1.25971 D78 3.10416 0.00107 0.00000 -0.02964 -0.03013 3.07403 D79 0.66545 0.00010 0.00000 -0.24486 -0.24455 0.42090 D80 0.02286 -0.00052 0.00000 0.03526 0.03530 0.05816 D81 -3.10101 -0.00115 0.00000 0.04291 0.04314 -3.05787 D82 -0.00914 0.00001 0.00000 -0.00287 -0.00220 -0.01134 D83 -1.95036 0.00272 0.00000 0.08252 0.08322 -1.86714 D84 1.88826 0.00206 0.00000 -0.04360 -0.04499 1.84326 D85 1.94301 -0.00256 0.00000 -0.08816 -0.08799 1.85502 D86 0.00179 0.00014 0.00000 -0.00277 -0.00258 -0.00079 D87 -2.44278 -0.00051 0.00000 -0.12890 -0.13079 -2.57357 D88 -1.93367 -0.00148 0.00000 0.11626 0.11958 -1.81409 D89 2.40829 0.00122 0.00000 0.20165 0.20500 2.61329 D90 -0.03627 0.00056 0.00000 0.07552 0.07679 0.04051 D91 -2.57164 0.00257 0.00000 0.08943 0.09243 -2.47920 D92 1.38412 0.00103 0.00000 -0.12462 -0.13190 1.25222 D93 -1.97302 0.00198 0.00000 0.04898 0.04902 -1.92400 D94 1.18560 0.00153 0.00000 0.05549 0.05510 1.24070 D95 0.01204 -0.00043 0.00000 0.02448 0.02442 0.03646 D96 -3.11253 -0.00088 0.00000 0.03099 0.03051 -3.08202 D97 2.49194 -0.00025 0.00000 0.15109 0.15265 2.64459 D98 -0.63263 -0.00070 0.00000 0.15760 0.15873 -0.47390 D99 -0.02164 0.00057 0.00000 -0.03704 -0.03702 -0.05867 D100 3.10656 0.00090 0.00000 -0.04219 -0.04184 3.06471 Item Value Threshold Converged? Maximum Force 0.059345 0.000450 NO RMS Force 0.005978 0.000300 NO Maximum Displacement 0.288692 0.001800 NO RMS Displacement 0.052846 0.001200 NO Predicted change in Energy=-4.806759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085056 -1.552831 -0.062520 2 6 0 -1.803556 -1.772057 0.451702 3 6 0 -2.723639 0.773392 0.426319 4 6 0 -3.564871 -0.221901 -0.080234 5 1 0 -3.631918 -2.351881 -0.583514 6 1 0 -4.489173 0.031005 -0.619080 7 1 0 -2.988345 1.834151 0.277697 8 1 0 -1.332875 -2.761734 0.325104 9 6 0 -1.811100 0.482844 1.570502 10 1 0 -0.953994 1.208301 1.565641 11 1 0 -2.380335 0.671387 2.523088 12 6 0 -1.278148 -0.940181 1.572266 13 1 0 -0.155641 -0.919896 1.536805 14 1 0 -1.556865 -1.446071 2.538262 15 6 0 -1.294239 -1.368920 -2.276492 16 6 0 -0.744747 -0.717998 -1.054333 17 6 0 -1.227981 0.620653 -1.050477 18 6 0 -2.067808 0.774820 -2.272039 19 8 0 -2.121046 -0.454889 -2.956448 20 1 0 0.205105 -1.062311 -0.632175 21 1 0 -0.684079 1.483993 -0.650888 22 8 0 -1.163805 -2.452439 -2.797093 23 8 0 -2.671758 1.699843 -2.789869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398115 0.000000 3 C 2.404350 2.706752 0.000000 4 C 1.414889 2.405861 1.398169 0.000000 5 H 1.099533 2.179628 3.407647 2.189657 0.000000 6 H 2.188570 3.407366 2.181996 1.099386 2.532645 7 H 3.405401 3.799835 1.103345 2.165144 4.321890 8 H 2.163755 1.103191 3.800209 3.405416 2.505827 9 C 2.904083 2.517210 1.492079 2.509444 3.998853 10 H 3.849180 3.293197 2.149150 3.401627 4.946215 11 H 3.482692 3.254801 2.127134 2.996394 4.511938 12 C 2.512525 1.491219 2.517731 2.911320 3.490060 13 H 3.397045 2.149243 3.270323 3.837298 4.316345 14 H 3.018416 2.126230 3.278365 3.519546 3.856401 15 C 2.853510 2.804455 3.733346 3.360799 3.049120 16 C 2.675385 2.121382 2.886622 3.024579 3.350672 17 C 3.024701 2.883208 2.107427 2.666894 3.851354 18 C 3.366709 3.738339 2.776915 2.835253 3.882501 19 O 3.241853 3.667591 3.648960 3.226689 3.392953 20 H 3.374948 2.390240 3.614935 3.901749 4.048222 21 H 3.915759 3.615356 2.413532 3.396275 4.838205 22 O 3.460981 3.380366 4.819694 4.256964 3.316870 23 O 4.264873 4.828628 3.347368 3.439895 4.712364 6 7 8 9 10 6 H 0.000000 7 H 2.511579 0.000000 8 H 4.318922 4.885181 0.000000 9 C 3.488625 2.209816 3.508134 0.000000 10 H 4.319320 2.487786 4.176561 1.122917 0.000000 11 H 3.838034 2.600669 4.208874 1.125609 1.799841 12 C 4.006979 3.506794 2.208272 1.519553 2.172807 13 H 4.932701 4.146606 2.499293 2.170106 2.273196 14 H 4.555106 4.233102 2.584417 2.172995 2.890524 15 C 3.861917 4.433232 2.951225 4.300644 4.638946 16 C 3.843328 3.649863 2.534877 3.077156 3.258631 17 C 3.342029 2.517043 3.652913 2.688597 2.695269 18 C 3.024655 2.910451 4.448876 3.862159 4.019487 19 O 3.362649 4.056058 4.087950 4.633432 4.957570 20 H 4.819933 4.406301 2.483909 3.362198 3.365945 21 H 4.073196 2.508889 4.404509 2.684595 2.249858 22 O 4.687143 5.581948 3.142032 5.301959 5.698990 23 O 3.286388 3.086783 5.603690 4.608108 4.707738 11 12 13 14 15 11 H 0.000000 12 C 2.171641 0.000000 13 H 2.907610 1.123249 0.000000 14 H 2.271994 1.125503 1.800890 0.000000 15 C 5.327140 3.872598 4.004904 4.822528 0.000000 16 C 4.171747 2.689406 2.664921 3.754513 1.489736 17 C 3.755111 3.052458 3.196440 4.154342 2.337927 18 C 4.806414 4.282928 4.586473 5.322820 2.279046 19 O 5.600093 4.631980 4.926293 5.611825 1.407623 20 H 4.432368 2.659796 2.203382 3.647394 2.246290 21 H 3.689408 3.342447 3.293012 4.417885 3.339760 22 O 6.288287 4.625073 4.706139 5.443646 1.209153 23 O 5.419425 5.285839 5.649246 6.287189 3.402708 16 17 18 19 20 16 C 0.000000 17 C 1.423206 0.000000 18 C 2.337050 1.490400 0.000000 19 O 2.362513 2.363701 1.408345 0.000000 20 H 1.094983 2.249685 3.351170 3.343977 0.000000 21 H 2.239467 1.095837 2.246278 3.337626 2.697159 22 O 2.494215 3.535347 3.392360 2.220791 2.914316 23 O 3.545618 2.504921 1.220070 2.230225 4.534477 21 22 23 21 H 0.000000 22 O 4.509084 0.000000 23 O 2.927917 4.417626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811873 -0.710037 1.443355 2 6 0 1.291719 -1.356132 0.300098 3 6 0 1.278615 1.350585 0.295798 4 6 0 0.800547 0.704803 1.440041 5 1 0 0.310253 -1.271856 2.244423 6 1 0 0.286075 1.260663 2.236902 7 1 0 1.131893 2.438634 0.186291 8 1 0 1.157289 -2.446464 0.199430 9 6 0 2.398704 0.760591 -0.493891 10 1 0 2.366507 1.149689 -1.546748 11 1 0 3.365627 1.127851 -0.049848 12 6 0 2.393096 -0.758880 -0.508602 13 1 0 2.326622 -1.123047 -1.569098 14 1 0 3.368989 -1.143572 -0.100679 15 6 0 -1.451505 -1.138700 -0.240654 16 6 0 -0.248307 -0.720209 -1.012984 17 6 0 -0.238018 0.702956 -1.016319 18 6 0 -1.436758 1.140292 -0.246221 19 8 0 -2.113114 0.005867 0.242713 20 1 0 0.149288 -1.370171 -1.799403 21 1 0 0.141997 1.326766 -1.833208 22 8 0 -1.969928 -2.199211 0.021270 23 8 0 -1.942499 2.218330 0.019544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632116 0.8700963 0.6585346 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 469.8519213974 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000474 0.011436 0.001710 Ang= 1.33 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) = -0.509865237214E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 6 -0.012387389 0.027336990 0.000471577 2 6 0.007378800 0.003177940 -0.007096118 3 6 0.009398939 0.002879790 -0.006790868 4 6 0.007373040 -0.030000293 0.001411972 5 1 -0.000206068 0.000519654 0.000687089 6 1 0.000132636 -0.000232403 0.000766396 7 1 -0.000629297 0.000114218 0.000657608 8 1 -0.000170560 -0.000365182 0.000469334 9 6 -0.002229227 0.001257403 0.001156666 10 1 -0.000156054 0.000287669 0.000127098 11 1 -0.000290537 -0.000362169 -0.000060224 12 6 -0.000708571 -0.001728727 0.001192673 13 1 0.000039926 -0.000745474 0.000436922 14 1 -0.000440404 0.000290421 0.000034701 15 6 -0.000112249 0.021326396 0.010104510 16 6 -0.005318750 -0.003318231 0.005763369 17 6 -0.003817314 -0.000033723 0.003491894 18 6 0.002126905 -0.001491620 -0.000604033 19 8 -0.000241750 0.003108830 -0.000777766 20 1 0.000032185 0.002045123 -0.001551155 21 1 -0.000609254 -0.001213217 -0.000194322 22 8 0.002449213 -0.024638507 -0.009985733 23 8 -0.001614220 0.001785112 0.000288412 ------------------------------------------------------------------- Cartesian Forces: Max 0.030000293 RMS 0.007155227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026642058 RMS 0.002930111 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11712 -0.00911 0.00212 0.00400 0.00713 Eigenvalues --- 0.00836 0.00905 0.00936 0.01171 0.01397 Eigenvalues --- 0.01427 0.01600 0.01646 0.01840 0.02061 Eigenvalues --- 0.02414 0.02510 0.02858 0.03077 0.03215 Eigenvalues --- 0.03329 0.03352 0.03541 0.03654 0.03748 Eigenvalues --- 0.03774 0.03908 0.04372 0.04885 0.05106 Eigenvalues --- 0.06212 0.06550 0.06806 0.07502 0.09259 Eigenvalues --- 0.11606 0.12166 0.13994 0.14378 0.20053 Eigenvalues --- 0.22474 0.23955 0.27295 0.28010 0.30342 Eigenvalues --- 0.30625 0.31520 0.32212 0.32252 0.32346 Eigenvalues --- 0.32428 0.33232 0.33714 0.35853 0.36483 Eigenvalues --- 0.37618 0.42222 0.46428 0.51201 0.55178 Eigenvalues --- 0.73310 0.90771 1.01914 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.54305 0.51006 0.20432 -0.18437 0.17972 D88 D87 R23 D98 D97 1 0.16628 -0.14534 -0.14519 0.14348 0.14057 RFO step: Lambda0=1.062031826D-03 Lambda=-9.21020651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.06235893 RMS(Int)= 0.00184881 Iteration 2 RMS(Cart)= 0.00207847 RMS(Int)= 0.00071467 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00071467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64205 0.00352 0.00000 -0.01725 -0.01742 2.62464 R2 2.67375 -0.02571 0.00000 -0.06460 -0.06470 2.60905 R3 2.07782 -0.00060 0.00000 0.00242 0.00242 2.08024 R4 2.08473 0.00020 0.00000 -0.00052 -0.00052 2.08421 R5 2.81800 -0.00124 0.00000 0.01266 0.01183 2.82983 R6 4.00883 -0.00433 0.00000 0.18082 0.17973 4.18857 R7 4.51690 -0.00173 0.00000 0.06297 0.06374 4.58064 R8 2.64216 0.00443 0.00000 0.00409 0.00414 2.64629 R9 2.08502 0.00017 0.00000 0.00202 0.00202 2.08704 R10 2.81962 -0.00167 0.00000 -0.00111 -0.00088 2.81875 R11 3.98246 -0.00406 0.00000 -0.01896 -0.01940 3.96306 R12 4.56091 -0.00181 0.00000 0.05913 0.05982 4.62073 R13 2.07754 -0.00054 0.00000 0.00100 0.00100 2.07854 R14 2.12201 0.00007 0.00000 -0.00032 -0.00032 2.12168 R15 2.12709 0.00004 0.00000 -0.00143 -0.00143 2.12566 R16 2.87154 -0.00143 0.00000 0.00140 0.00122 2.87276 R17 2.12263 0.00027 0.00000 0.00649 0.00723 2.12986 R18 2.12689 0.00001 0.00000 -0.00388 -0.00388 2.12301 R19 4.16379 0.00096 0.00000 -0.09023 -0.08993 4.07386 R20 2.81519 0.00051 0.00000 -0.00589 -0.00620 2.80900 R21 2.66002 0.00228 0.00000 0.00207 0.00156 2.66158 R22 2.28497 0.02664 0.00000 0.02609 0.02609 2.31106 R23 2.68947 -0.00087 0.00000 -0.00994 -0.00929 2.68018 R24 2.06922 -0.00022 0.00000 -0.01527 -0.01587 2.05335 R25 2.81645 -0.00026 0.00000 0.00802 0.00849 2.82494 R26 2.07083 -0.00034 0.00000 0.00310 0.00303 2.07386 R27 2.66139 -0.00085 0.00000 -0.00739 -0.00735 2.65403 R28 2.30560 0.00203 0.00000 0.01523 0.01523 2.32082 A1 2.05210 0.00217 0.00000 0.00768 0.00702 2.05912 A2 2.11320 -0.00067 0.00000 -0.00874 -0.00837 2.10483 A3 2.10482 -0.00150 0.00000 -0.00056 -0.00033 2.10449 A4 2.08234 0.00127 0.00000 0.01583 0.01582 2.09816 A5 2.10814 -0.00118 0.00000 0.00727 0.00783 2.11596 A6 1.68954 0.00007 0.00000 0.01564 0.01566 1.70520 A7 2.16148 0.00037 0.00000 0.00470 0.00401 2.16549 A8 2.02234 -0.00055 0.00000 -0.01078 -0.01177 2.01057 A9 1.72271 -0.00058 0.00000 -0.03046 -0.03013 1.69259 A10 1.42609 -0.00021 0.00000 -0.02706 -0.02666 1.39943 A11 1.65132 0.00162 0.00000 -0.01773 -0.01868 1.63264 A12 1.44951 0.00080 0.00000 -0.01366 -0.01391 1.43560 A13 2.08430 0.00150 0.00000 0.01402 0.01400 2.09829 A14 2.10271 -0.00127 0.00000 -0.01613 -0.01711 2.08559 A15 1.69263 -0.00010 0.00000 0.02981 0.03050 1.72313 A16 2.16075 0.00014 0.00000 0.02446 0.02455 2.18531 A17 2.02332 -0.00080 0.00000 -0.01088 -0.01049 2.01283 A18 1.71687 -0.00046 0.00000 -0.03585 -0.03600 1.68087 A19 1.42989 -0.00009 0.00000 -0.02554 -0.02508 1.40481 A20 1.66012 0.00195 0.00000 0.03671 0.03663 1.69675 A21 1.45329 0.00109 0.00000 0.02805 0.02789 1.48118 A22 2.04996 0.00250 0.00000 -0.00064 -0.00106 2.04890 A23 2.10324 -0.00139 0.00000 -0.00002 0.00025 2.10349 A24 2.11725 -0.00112 0.00000 0.00094 0.00109 2.11835 A25 1.91526 0.00040 0.00000 -0.00083 -0.00027 1.91499 A26 1.88290 0.00062 0.00000 0.00038 0.00062 1.88351 A27 1.97986 -0.00193 0.00000 -0.00400 -0.00534 1.97452 A28 1.85610 -0.00027 0.00000 0.00264 0.00242 1.85852 A29 1.91485 0.00107 0.00000 0.00027 0.00040 1.91525 A30 1.91054 0.00020 0.00000 0.00199 0.00268 1.91322 A31 1.98010 -0.00136 0.00000 -0.02048 -0.02187 1.95822 A32 1.91607 0.00015 0.00000 -0.00815 -0.00915 1.90692 A33 1.88279 0.00047 0.00000 0.01983 0.02076 1.90354 A34 1.91086 0.00086 0.00000 -0.00348 -0.00232 1.90854 A35 1.91247 -0.00009 0.00000 0.01345 0.01386 1.92633 A36 1.85739 0.00004 0.00000 0.00053 0.00008 1.85747 A37 1.76555 -0.00059 0.00000 0.05916 0.05941 1.82496 A38 1.90628 -0.00079 0.00000 0.00169 0.00108 1.90736 A39 2.35317 -0.00078 0.00000 -0.00761 -0.00760 2.34557 A40 2.02334 0.00159 0.00000 0.00493 0.00488 2.02822 A41 1.75302 0.00014 0.00000 0.08660 0.08635 1.83937 A42 1.87126 -0.00087 0.00000 -0.04233 -0.04217 1.82908 A43 1.86289 0.00034 0.00000 0.00400 0.00526 1.86816 A44 2.09308 -0.00014 0.00000 -0.02565 -0.02453 2.06855 A45 2.20093 -0.00051 0.00000 0.02912 0.02667 2.22760 A46 1.88709 -0.00114 0.00000 0.01787 0.01754 1.90463 A47 1.73853 0.00027 0.00000 0.05736 0.05771 1.79623 A48 1.86126 0.00025 0.00000 -0.00569 -0.00746 1.85381 A49 2.18156 -0.00025 0.00000 -0.02440 -0.02714 2.15442 A50 2.09100 -0.00017 0.00000 -0.03694 -0.03981 2.05118 A51 1.90635 0.00046 0.00000 0.00402 0.00476 1.91110 A52 2.35354 -0.00117 0.00000 -0.02032 -0.02074 2.33280 A53 2.02310 0.00072 0.00000 0.01599 0.01556 2.03866 A54 1.88602 -0.00023 0.00000 -0.00613 -0.00634 1.87968 A55 0.97064 -0.00003 0.00000 0.00181 0.00064 0.97128 A56 1.78971 0.00000 0.00000 0.03048 0.02742 1.81713 D1 -2.96207 -0.00006 0.00000 0.06127 0.06149 -2.90058 D2 0.58984 0.00134 0.00000 0.02946 0.02919 0.61903 D3 -1.14710 -0.00037 0.00000 0.03911 0.03976 -1.10734 D4 -1.21300 0.00089 0.00000 0.03934 0.03952 -1.17348 D5 0.00751 -0.00021 0.00000 0.05070 0.05088 0.05839 D6 -2.72377 0.00119 0.00000 0.01890 0.01859 -2.70518 D7 1.82248 -0.00052 0.00000 0.02854 0.02916 1.85163 D8 1.75658 0.00075 0.00000 0.02877 0.02891 1.78550 D9 -0.00701 0.00005 0.00000 -0.03385 -0.03357 -0.04058 D10 2.96607 -0.00011 0.00000 -0.03186 -0.03160 2.93446 D11 -2.97745 0.00011 0.00000 -0.02249 -0.02214 -2.99959 D12 -0.00438 -0.00006 0.00000 -0.02049 -0.02017 -0.02455 D13 -0.54865 -0.00012 0.00000 0.04396 0.04417 -0.50447 D14 -2.69275 -0.00039 0.00000 0.06910 0.06868 -2.62407 D15 1.57331 -0.00078 0.00000 0.06181 0.06203 1.63534 D16 2.98986 0.00082 0.00000 0.00740 0.00747 2.99733 D17 0.84576 0.00055 0.00000 0.03253 0.03197 0.87773 D18 -1.17137 0.00016 0.00000 0.02525 0.02532 -1.14605 D19 1.20967 0.00075 0.00000 0.05282 0.05247 1.26214 D20 -0.93443 0.00047 0.00000 0.07795 0.07697 -0.85746 D21 -2.95156 0.00009 0.00000 0.07067 0.07032 -2.88124 D22 1.64145 0.00051 0.00000 0.04277 0.04210 1.68355 D23 -0.50265 0.00024 0.00000 0.06791 0.06660 -0.43605 D24 -2.51978 -0.00015 0.00000 0.06062 0.05995 -2.45983 D25 -0.91848 -0.00223 0.00000 -0.02544 -0.02540 -0.94388 D26 1.02449 -0.00208 0.00000 0.00048 -0.00017 1.02432 D27 1.19567 -0.00103 0.00000 -0.01215 -0.01230 1.18337 D28 3.13863 -0.00088 0.00000 0.01377 0.01294 -3.13161 D29 -3.04409 -0.00135 0.00000 -0.03213 -0.03232 -3.07641 D30 -1.10112 -0.00119 0.00000 -0.00621 -0.00709 -1.10821 D31 2.42400 -0.00095 0.00000 -0.02781 -0.02775 2.39625 D32 -1.76721 0.00054 0.00000 -0.02608 -0.02586 -1.79306 D33 0.28383 -0.00016 0.00000 -0.02833 -0.02857 0.25526 D34 2.96507 0.00013 0.00000 0.01642 0.01690 2.98197 D35 -0.00657 0.00032 0.00000 0.01451 0.01500 0.00843 D36 -0.59347 -0.00162 0.00000 -0.02144 -0.02099 -0.61447 D37 2.71807 -0.00143 0.00000 -0.02335 -0.02289 2.69518 D38 1.15458 0.00033 0.00000 0.03675 0.03677 1.19135 D39 -1.81706 0.00052 0.00000 0.03484 0.03487 -1.78219 D40 1.20969 -0.00102 0.00000 0.02385 0.02349 1.23318 D41 -1.76195 -0.00083 0.00000 0.02194 0.02159 -1.74036 D42 2.73881 0.00054 0.00000 0.08084 0.08060 2.81941 D43 -1.52914 0.00078 0.00000 0.08375 0.08367 -1.44547 D44 0.59030 0.00022 0.00000 0.08396 0.08406 0.67436 D45 -0.80583 -0.00062 0.00000 0.05002 0.05024 -0.75559 D46 1.20941 -0.00038 0.00000 0.05292 0.05331 1.26271 D47 -2.95434 -0.00093 0.00000 0.05313 0.05370 -2.90064 D48 0.97249 -0.00029 0.00000 0.02638 0.02617 0.99866 D49 2.98772 -0.00005 0.00000 0.02928 0.02924 3.01696 D50 -1.17603 -0.00060 0.00000 0.02949 0.02963 -1.14639 D51 0.54865 0.00003 0.00000 0.03820 0.03853 0.58718 D52 2.56388 0.00027 0.00000 0.04110 0.04160 2.60548 D53 -1.59987 -0.00028 0.00000 0.04131 0.04199 -1.55788 D54 -1.00709 0.00238 0.00000 0.02122 0.02054 -0.98655 D55 0.93311 0.00241 0.00000 0.04438 0.04394 0.97705 D56 -3.12267 0.00095 0.00000 0.00766 0.00751 -3.11516 D57 -1.18248 0.00098 0.00000 0.03083 0.03091 -1.15157 D58 1.11522 0.00144 0.00000 0.01739 0.01768 1.13291 D59 3.05542 0.00148 0.00000 0.04055 0.04108 3.09650 D60 -0.02795 -0.00012 0.00000 -0.09229 -0.09183 -0.11978 D61 2.11902 -0.00023 0.00000 -0.11988 -0.12013 1.99889 D62 -2.13322 0.00026 0.00000 -0.11355 -0.11341 -2.24663 D63 -2.17669 -0.00006 0.00000 -0.08857 -0.08800 -2.26469 D64 -0.02972 -0.00018 0.00000 -0.11616 -0.11630 -0.14602 D65 2.00122 0.00031 0.00000 -0.10983 -0.10958 1.89164 D66 2.07593 -0.00047 0.00000 -0.09306 -0.09270 1.98323 D67 -2.06029 -0.00058 0.00000 -0.12065 -0.12100 -2.18129 D68 -0.02934 -0.00009 0.00000 -0.11431 -0.11428 -0.14362 D69 0.55714 -0.00066 0.00000 -0.04853 -0.04942 0.50773 D70 -1.62733 0.00036 0.00000 -0.01463 -0.01436 -1.64169 D71 2.59032 -0.00001 0.00000 -0.02903 -0.02961 2.56071 D72 -0.38564 0.00047 0.00000 0.03477 0.03505 -0.35058 D73 0.37519 -0.00172 0.00000 0.09566 0.09722 0.47240 D74 1.91430 -0.00061 0.00000 -0.02586 -0.02455 1.88975 D75 -0.03514 0.00018 0.00000 -0.01530 -0.01570 -0.05084 D76 -2.68827 0.00086 0.00000 -0.03865 -0.03806 -2.72633 D77 -1.25971 -0.00020 0.00000 -0.06666 -0.06567 -1.32538 D78 3.07403 0.00059 0.00000 -0.05610 -0.05682 3.01721 D79 0.42090 0.00128 0.00000 -0.07945 -0.07918 0.34172 D80 0.05816 -0.00038 0.00000 0.02966 0.02976 0.08791 D81 -3.05787 -0.00067 0.00000 0.06209 0.06275 -2.99512 D82 -0.01134 0.00011 0.00000 -0.01664 -0.01572 -0.02705 D83 -1.86714 0.00016 0.00000 -0.08620 -0.08535 -1.95249 D84 1.84326 0.00049 0.00000 0.03994 0.03970 1.88297 D85 1.85502 0.00005 0.00000 0.06506 0.06560 1.92062 D86 -0.00079 0.00010 0.00000 -0.00451 -0.00403 -0.00482 D87 -2.57357 0.00043 0.00000 0.12163 0.12102 -2.45255 D88 -1.81409 -0.00053 0.00000 0.06968 0.07112 -1.74297 D89 2.61329 -0.00048 0.00000 0.00011 0.00149 2.61478 D90 0.04051 -0.00015 0.00000 0.12625 0.12654 0.16705 D91 -2.47920 0.00050 0.00000 -0.09644 -0.09736 -2.57657 D92 1.25222 0.00104 0.00000 -0.11244 -0.11370 1.13851 D93 -1.92400 0.00076 0.00000 -0.01713 -0.01744 -1.94144 D94 1.24070 0.00043 0.00000 0.00045 -0.00021 1.24050 D95 0.03646 -0.00030 0.00000 0.02310 0.02281 0.05927 D96 -3.08202 -0.00063 0.00000 0.04067 0.04004 -3.04198 D97 2.64459 -0.00064 0.00000 -0.09102 -0.08943 2.55515 D98 -0.47390 -0.00098 0.00000 -0.07345 -0.07220 -0.54610 D99 -0.05867 0.00042 0.00000 -0.03257 -0.03247 -0.09114 D100 3.06471 0.00065 0.00000 -0.04693 -0.04696 3.01776 Item Value Threshold Converged? Maximum Force 0.026642 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.304724 0.001800 NO RMS Displacement 0.062111 0.001200 NO Predicted change in Energy=-3.203754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145059 -1.557165 0.041658 2 6 0 -1.858545 -1.782351 0.514114 3 6 0 -2.723578 0.749571 0.425896 4 6 0 -3.589177 -0.251917 -0.031011 5 1 0 -3.722186 -2.371719 -0.422261 6 1 0 -4.513914 -0.005890 -0.573364 7 1 0 -2.963948 1.813556 0.252996 8 1 0 -1.382074 -2.767777 0.378701 9 6 0 -1.837268 0.477350 1.594342 10 1 0 -0.998873 1.223799 1.615939 11 1 0 -2.437818 0.644668 2.530633 12 6 0 -1.269319 -0.932767 1.597382 13 1 0 -0.150975 -0.885244 1.465690 14 1 0 -1.451592 -1.425636 2.590353 15 6 0 -1.244571 -1.336230 -2.365983 16 6 0 -0.761427 -0.728938 -1.098180 17 6 0 -1.252198 0.601217 -1.061088 18 6 0 -2.031117 0.794109 -2.322352 19 8 0 -2.064283 -0.411580 -3.041869 20 1 0 0.154993 -1.110557 -0.656351 21 1 0 -0.665592 1.452177 -0.692123 22 8 0 -1.032948 -2.393353 -2.943338 23 8 0 -2.584403 1.761956 -2.837561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388899 0.000000 3 C 2.376198 2.677068 0.000000 4 C 1.380650 2.373705 1.400358 0.000000 5 H 1.100815 2.167328 3.385120 2.159705 0.000000 6 H 2.158349 3.374819 2.185073 1.099916 2.499362 7 H 3.382192 3.771027 1.104416 2.176637 4.306672 8 H 2.165016 1.102918 3.764785 3.371753 2.504901 9 C 2.874091 2.504714 1.491616 2.498558 3.966964 10 H 3.849446 3.315115 2.148419 3.405856 4.949590 11 H 3.397537 3.208165 2.126636 2.948137 4.412230 12 C 2.515661 1.497480 2.513466 2.914955 3.487993 13 H 3.382880 2.150835 3.220571 3.802952 4.304360 14 H 3.062838 2.145605 3.321799 3.580284 3.889282 15 C 3.075288 2.978413 3.785844 3.482097 3.314946 16 C 2.768915 2.216493 2.891165 3.059831 3.452781 17 C 3.075319 2.920671 2.097163 2.692651 3.917562 18 C 3.515380 3.835813 2.834493 2.961750 4.061099 19 O 3.462452 3.816590 3.715957 3.378765 3.667851 20 H 3.402501 2.423970 3.594094 3.891930 4.083852 21 H 3.967661 3.652440 2.445185 3.447949 4.902833 22 O 3.751055 3.606786 4.907947 4.427380 3.686231 23 O 4.429537 4.931806 3.419714 3.597496 4.920924 6 7 8 9 10 6 H 0.000000 7 H 2.528962 0.000000 8 H 4.282858 4.848375 0.000000 9 C 3.478061 2.203194 3.495116 0.000000 10 H 4.319803 2.463117 4.196461 1.122746 0.000000 11 H 3.790541 2.613569 4.170154 1.124853 1.800727 12 C 4.012310 3.495916 2.205710 1.520200 2.173537 13 H 4.895533 4.082519 2.498215 2.171819 2.278063 14 H 4.626294 4.271161 2.587968 2.182232 2.859011 15 C 3.958774 4.442573 3.098633 4.395968 4.740234 16 C 3.857381 3.625059 2.592923 3.140421 3.352015 17 C 3.353394 2.475211 3.666059 2.721941 2.760119 18 C 3.140579 2.922646 4.517076 3.934260 4.093934 19 O 3.501256 4.076366 4.209202 4.726118 5.050221 20 H 4.798528 4.370943 2.486018 3.399438 3.455999 21 H 4.116995 2.511232 4.412259 2.747915 2.343156 22 O 4.840855 5.625246 3.361254 5.429402 5.819962 23 O 3.460474 3.114203 5.684050 4.674419 4.757854 11 12 13 14 15 11 H 0.000000 12 C 2.173626 0.000000 13 H 2.950319 1.127073 0.000000 14 H 2.293985 1.123447 1.802358 0.000000 15 C 5.415223 3.983924 4.010119 4.961463 0.000000 16 C 4.226744 2.750556 2.640173 3.816673 1.486457 17 C 3.782597 3.069343 3.131592 4.181018 2.335917 18 C 4.872288 4.350488 4.550211 5.421972 2.271321 19 O 5.684009 4.735636 4.919674 5.755486 1.408449 20 H 4.467701 2.672001 2.155793 3.636135 2.220934 21 H 3.765502 3.360696 3.222503 4.435567 3.303368 22 O 6.416197 4.775701 4.742551 5.633247 1.222960 23 O 5.485191 5.353475 5.607781 6.395799 3.408268 16 17 18 19 20 16 C 0.000000 17 C 1.418289 0.000000 18 C 2.330317 1.494894 0.000000 19 O 2.361372 2.368276 1.404453 0.000000 20 H 1.086587 2.252592 3.344007 3.332334 0.000000 21 H 2.220659 1.097440 2.226063 3.309265 2.691142 22 O 2.499722 3.543781 3.397334 2.236244 2.878728 23 O 3.543055 2.505582 1.228127 2.244220 4.529161 21 22 23 21 H 0.000000 22 O 4.471132 0.000000 23 O 2.894944 4.436755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002591 -0.692180 1.474144 2 6 0 1.388721 -1.350132 0.313522 3 6 0 1.308696 1.325128 0.256324 4 6 0 0.934091 0.686461 1.444927 5 1 0 0.597006 -1.255039 2.328828 6 1 0 0.452585 1.239327 2.264870 7 1 0 1.131010 2.407447 0.126907 8 1 0 1.240818 -2.438842 0.217277 9 6 0 2.417858 0.758016 -0.564079 10 1 0 2.365479 1.168788 -1.607669 11 1 0 3.390094 1.118091 -0.127732 12 6 0 2.410446 -0.761486 -0.609528 13 1 0 2.200117 -1.102592 -1.662953 14 1 0 3.423694 -1.165705 -0.341072 15 6 0 -1.535796 -1.130052 -0.205813 16 6 0 -0.317615 -0.733000 -0.959430 17 6 0 -0.273906 0.684614 -0.961545 18 6 0 -1.481489 1.140620 -0.207549 19 8 0 -2.171845 0.024002 0.291512 20 1 0 0.067018 -1.409766 -1.717531 21 1 0 0.035564 1.278810 -1.830760 22 8 0 -2.104514 -2.192480 0.002609 23 8 0 -1.976763 2.242422 0.013880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611403 0.8201564 0.6315290 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 466.0835380673 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.001281 -0.015724 0.002611 Ang= 1.83 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) = -0.484153044430E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 6 -0.002048128 -0.009802385 -0.005038303 2 6 0.018527259 -0.002319461 0.001646960 3 6 0.007503112 0.009321734 -0.007215457 4 6 -0.005284881 0.009193244 -0.000316769 5 1 -0.000095017 -0.000699345 -0.000060987 6 1 -0.000635534 0.001452120 0.000798844 7 1 -0.001957576 -0.000813619 0.000328502 8 1 -0.001029336 -0.000387605 0.000152684 9 6 0.000878668 0.001056131 0.001008586 10 1 0.000018185 0.000107325 0.000049526 11 1 -0.000504955 -0.000332573 0.000092706 12 6 0.000508003 -0.000941670 -0.008234357 13 1 -0.001863219 -0.000992462 0.001524242 14 1 -0.001646428 -0.000005882 -0.000744930 15 6 0.001764521 -0.005412498 -0.000065211 16 6 -0.009847204 -0.004674547 0.005620513 17 6 0.001444405 -0.000090153 -0.000356003 18 6 -0.008263451 0.013215499 -0.003711641 19 8 0.000264954 0.002252238 -0.002145825 20 1 0.003706876 0.000931619 0.002680169 21 1 -0.003486694 -0.000470956 0.004637326 22 8 -0.003359565 0.003280693 0.003055288 23 8 0.005406006 -0.013867447 0.006294139 ------------------------------------------------------------------- Cartesian Forces: Max 0.018527259 RMS 0.004928918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016004410 RMS 0.002155252 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11495 -0.00301 0.00302 0.00492 0.00715 Eigenvalues --- 0.00837 0.00917 0.00951 0.01180 0.01419 Eigenvalues --- 0.01559 0.01608 0.01790 0.02000 0.02177 Eigenvalues --- 0.02472 0.02535 0.02859 0.03075 0.03221 Eigenvalues --- 0.03329 0.03347 0.03581 0.03678 0.03749 Eigenvalues --- 0.03833 0.03967 0.04512 0.04893 0.05067 Eigenvalues --- 0.06248 0.06498 0.06802 0.07504 0.09303 Eigenvalues --- 0.11598 0.12174 0.13953 0.14383 0.20070 Eigenvalues --- 0.22476 0.24151 0.27453 0.28063 0.30293 Eigenvalues --- 0.30664 0.31521 0.32211 0.32278 0.32331 Eigenvalues --- 0.32446 0.33234 0.33727 0.35856 0.36528 Eigenvalues --- 0.37837 0.42221 0.46483 0.51638 0.55144 Eigenvalues --- 0.73961 0.91436 1.01965 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 -0.55127 -0.48825 -0.19674 0.18826 -0.17039 D87 D88 D97 D98 R23 1 0.16299 -0.16208 -0.15497 -0.15448 0.14484 RFO step: Lambda0=5.906311035D-04 Lambda=-5.70104750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.05318090 RMS(Int)= 0.00212343 Iteration 2 RMS(Cart)= 0.00233992 RMS(Int)= 0.00093615 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00093614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62464 0.00767 0.00000 0.01352 0.01364 2.63828 R2 2.60905 0.01241 0.00000 0.03612 0.03603 2.64508 R3 2.08024 0.00059 0.00000 -0.00069 -0.00069 2.07955 R4 2.08421 -0.00012 0.00000 -0.00402 -0.00402 2.08019 R5 2.82983 -0.00307 0.00000 -0.01517 -0.01560 2.81423 R6 4.18857 -0.00615 0.00000 -0.01551 -0.01594 4.17263 R7 4.58064 -0.00303 0.00000 -0.02132 -0.02063 4.56001 R8 2.64629 0.00183 0.00000 -0.00991 -0.01005 2.63624 R9 2.08704 -0.00041 0.00000 -0.00400 -0.00400 2.08305 R10 2.81875 0.00115 0.00000 0.00428 0.00441 2.82316 R11 3.96306 -0.00525 0.00000 0.04044 0.03895 4.00202 R12 4.62073 -0.00427 0.00000 -0.09139 -0.09030 4.53043 R13 2.07854 0.00047 0.00000 0.00027 0.00027 2.07881 R14 2.12168 0.00009 0.00000 -0.00230 -0.00230 2.11938 R15 2.12566 0.00030 0.00000 0.00328 0.00328 2.12894 R16 2.87276 0.00383 0.00000 0.01360 0.01381 2.88657 R17 2.12986 -0.00155 0.00000 -0.00537 -0.00499 2.12487 R18 2.12301 -0.00039 0.00000 0.00177 0.00177 2.12478 R19 4.07386 -0.00196 0.00000 -0.19052 -0.19013 3.88373 R20 2.80900 -0.00069 0.00000 -0.00110 -0.00111 2.80789 R21 2.66158 0.00243 0.00000 0.01020 0.00976 2.67134 R22 2.31106 -0.00486 0.00000 -0.01216 -0.01216 2.29890 R23 2.68018 0.00269 0.00000 -0.02430 -0.02417 2.65601 R24 2.05335 0.00435 0.00000 0.01113 0.01056 2.06391 R25 2.82494 -0.00056 0.00000 -0.00450 -0.00423 2.82071 R26 2.07386 0.00181 0.00000 -0.00693 -0.00701 2.06685 R27 2.65403 0.00033 0.00000 0.01001 0.00975 2.66378 R28 2.32082 -0.01600 0.00000 -0.01862 -0.01862 2.30220 A1 2.05912 -0.00149 0.00000 0.01840 0.01807 2.07719 A2 2.10483 0.00042 0.00000 -0.01882 -0.01867 2.08616 A3 2.10449 0.00112 0.00000 0.00138 0.00158 2.10607 A4 2.09816 -0.00038 0.00000 0.00459 0.00461 2.10277 A5 2.11596 -0.00107 0.00000 -0.02237 -0.02314 2.09282 A6 1.70520 -0.00162 0.00000 -0.01024 -0.01047 1.69473 A7 2.16549 -0.00024 0.00000 -0.00271 -0.00349 2.16200 A8 2.01057 0.00152 0.00000 0.02752 0.02779 2.03836 A9 1.69259 0.00153 0.00000 0.01638 0.01673 1.70932 A10 1.39943 0.00068 0.00000 0.02434 0.02543 1.42486 A11 1.63264 0.00000 0.00000 -0.03246 -0.03291 1.59973 A12 1.43560 0.00001 0.00000 -0.03560 -0.03645 1.39915 A13 2.09829 -0.00123 0.00000 0.00673 0.00663 2.10492 A14 2.08559 -0.00048 0.00000 -0.03845 -0.03835 2.04724 A15 1.72313 -0.00075 0.00000 -0.02199 -0.02186 1.70127 A16 2.18531 0.00009 0.00000 -0.00938 -0.01071 2.17459 A17 2.01283 0.00166 0.00000 0.03119 0.03151 2.04434 A18 1.68087 0.00184 0.00000 0.02697 0.02596 1.70682 A19 1.40481 0.00094 0.00000 0.02900 0.03025 1.43506 A20 1.69675 -0.00091 0.00000 -0.00159 -0.00268 1.69408 A21 1.48118 -0.00024 0.00000 -0.00323 -0.00495 1.47623 A22 2.04890 -0.00044 0.00000 0.01339 0.01278 2.06169 A23 2.10349 0.00163 0.00000 0.00396 0.00422 2.10771 A24 2.11835 -0.00123 0.00000 -0.01689 -0.01659 2.10175 A25 1.91499 0.00031 0.00000 0.01101 0.01029 1.92528 A26 1.88351 -0.00104 0.00000 -0.01676 -0.01515 1.86836 A27 1.97452 0.00105 0.00000 0.01208 0.01031 1.98483 A28 1.85852 0.00030 0.00000 0.00416 0.00396 1.86249 A29 1.91525 -0.00100 0.00000 0.00458 0.00575 1.92100 A30 1.91322 0.00034 0.00000 -0.01595 -0.01630 1.89692 A31 1.95822 0.00249 0.00000 0.02112 0.01939 1.97761 A32 1.90692 0.00047 0.00000 0.01152 0.01169 1.91861 A33 1.90354 -0.00137 0.00000 -0.00985 -0.00951 1.89403 A34 1.90854 -0.00144 0.00000 -0.01193 -0.01090 1.89764 A35 1.92633 -0.00042 0.00000 -0.00859 -0.00801 1.91833 A36 1.85747 0.00015 0.00000 -0.00335 -0.00387 1.85360 A37 1.82496 -0.00065 0.00000 0.03748 0.03659 1.86155 A38 1.90736 -0.00074 0.00000 -0.00697 -0.00704 1.90032 A39 2.34557 0.00123 0.00000 0.00849 0.00839 2.35397 A40 2.02822 -0.00045 0.00000 -0.00015 -0.00022 2.02800 A41 1.83937 -0.00227 0.00000 -0.05605 -0.05491 1.78445 A42 1.82908 0.00171 0.00000 0.01206 0.01151 1.84060 A43 1.86816 -0.00004 0.00000 0.00243 0.00266 1.87082 A44 2.06855 0.00121 0.00000 0.05464 0.05496 2.12350 A45 2.22760 -0.00121 0.00000 -0.03298 -0.03455 2.19305 A46 1.90463 0.00160 0.00000 0.02140 0.02124 1.92587 A47 1.79623 -0.00335 0.00000 -0.08969 -0.08865 1.70758 A48 1.85381 0.00050 0.00000 0.01610 0.01546 1.86926 A49 2.15442 0.00013 0.00000 0.01669 0.01222 2.16664 A50 2.05118 0.00060 0.00000 0.06280 0.05757 2.10875 A51 1.91110 -0.00054 0.00000 -0.01363 -0.01333 1.89778 A52 2.33280 0.00207 0.00000 0.02082 0.02050 2.35330 A53 2.03866 -0.00152 0.00000 -0.00629 -0.00660 2.03206 A54 1.87968 0.00086 0.00000 0.00501 0.00472 1.88441 A55 0.97128 -0.00020 0.00000 0.02128 0.02104 0.99232 A56 1.81713 -0.00216 0.00000 -0.00474 -0.00565 1.81148 D1 -2.90058 -0.00052 0.00000 0.00442 0.00365 -2.89693 D2 0.61903 -0.00109 0.00000 -0.03171 -0.03190 0.58713 D3 -1.10734 0.00018 0.00000 0.01870 0.01819 -1.08915 D4 -1.17348 -0.00003 0.00000 0.04002 0.04042 -1.13306 D5 0.05839 -0.00007 0.00000 0.01055 0.00998 0.06837 D6 -2.70518 -0.00064 0.00000 -0.02558 -0.02557 -2.73075 D7 1.85163 0.00063 0.00000 0.02482 0.02452 1.87615 D8 1.78550 0.00042 0.00000 0.04614 0.04674 1.83224 D9 -0.04058 0.00069 0.00000 -0.02484 -0.02454 -0.06511 D10 2.93446 0.00030 0.00000 -0.02339 -0.02333 2.91113 D11 -2.99959 0.00032 0.00000 -0.02876 -0.02876 -3.02835 D12 -0.02455 -0.00008 0.00000 -0.02731 -0.02755 -0.05210 D13 -0.50447 -0.00001 0.00000 0.10183 0.10098 -0.40349 D14 -2.62407 -0.00016 0.00000 0.09503 0.09347 -2.53061 D15 1.63534 0.00017 0.00000 0.09813 0.09698 1.73232 D16 2.99733 -0.00019 0.00000 0.07143 0.07094 3.06827 D17 0.87773 -0.00034 0.00000 0.06464 0.06343 0.94116 D18 -1.14605 -0.00002 0.00000 0.06774 0.06694 -1.07910 D19 1.26214 -0.00212 0.00000 0.06513 0.06516 1.32730 D20 -0.85746 -0.00227 0.00000 0.05833 0.05765 -0.79981 D21 -2.88124 -0.00194 0.00000 0.06143 0.06116 -2.82008 D22 1.68355 -0.00056 0.00000 0.06964 0.06956 1.75311 D23 -0.43605 -0.00071 0.00000 0.06285 0.06205 -0.37400 D24 -2.45983 -0.00039 0.00000 0.06595 0.06556 -2.39427 D25 -0.94388 0.00122 0.00000 0.00884 0.00869 -0.93519 D26 1.02432 0.00096 0.00000 -0.00605 -0.00564 1.01868 D27 1.18337 0.00082 0.00000 0.01511 0.01493 1.19830 D28 -3.13161 0.00056 0.00000 0.00022 0.00060 -3.13101 D29 -3.07641 0.00256 0.00000 0.03976 0.03953 -3.03688 D30 -1.10821 0.00231 0.00000 0.02487 0.02520 -1.08301 D31 2.39625 -0.00105 0.00000 -0.08241 -0.08338 2.31288 D32 -1.79306 -0.00109 0.00000 -0.06075 -0.06097 -1.85403 D33 0.25526 0.00033 0.00000 -0.02850 -0.02889 0.22636 D34 2.98197 -0.00010 0.00000 0.00582 0.00516 2.98713 D35 0.00843 0.00001 0.00000 0.00221 0.00187 0.01029 D36 -0.61447 0.00021 0.00000 0.01237 0.01242 -0.60204 D37 2.69518 0.00032 0.00000 0.00875 0.00913 2.70431 D38 1.19135 -0.00147 0.00000 -0.01440 -0.01380 1.17756 D39 -1.78219 -0.00136 0.00000 -0.01801 -0.01709 -1.79928 D40 1.23318 -0.00050 0.00000 -0.03413 -0.03555 1.19763 D41 -1.74036 -0.00039 0.00000 -0.03774 -0.03884 -1.77920 D42 2.81941 0.00008 0.00000 0.08384 0.08317 2.90258 D43 -1.44547 0.00002 0.00000 0.08536 0.08485 -1.36062 D44 0.67436 0.00040 0.00000 0.06126 0.06034 0.73469 D45 -0.75559 -0.00032 0.00000 0.08501 0.08472 -0.67087 D46 1.26271 -0.00038 0.00000 0.08653 0.08640 1.34912 D47 -2.90064 0.00000 0.00000 0.06243 0.06189 -2.83876 D48 0.99866 0.00165 0.00000 0.12137 0.12004 1.11870 D49 3.01696 0.00159 0.00000 0.12289 0.12172 3.13869 D50 -1.14639 0.00198 0.00000 0.09879 0.09721 -1.04919 D51 0.58718 0.00028 0.00000 0.10969 0.11002 0.69720 D52 2.60548 0.00022 0.00000 0.11121 0.11170 2.71719 D53 -1.55788 0.00060 0.00000 0.08711 0.08719 -1.47069 D54 -0.98655 -0.00104 0.00000 0.02886 0.02791 -0.95863 D55 0.97705 -0.00142 0.00000 0.01324 0.01156 0.98860 D56 -3.11516 -0.00005 0.00000 0.02012 0.01980 -3.09536 D57 -1.15157 -0.00044 0.00000 0.00449 0.00344 -1.14812 D58 1.13291 -0.00195 0.00000 -0.01687 -0.01741 1.11549 D59 3.09650 -0.00233 0.00000 -0.03250 -0.03377 3.06273 D60 -0.11978 0.00016 0.00000 -0.10766 -0.10914 -0.22892 D61 1.99889 0.00141 0.00000 -0.08739 -0.08902 1.90987 D62 -2.24663 0.00049 0.00000 -0.10351 -0.10454 -2.35117 D63 -2.26469 -0.00024 0.00000 -0.13381 -0.13443 -2.39912 D64 -0.14602 0.00101 0.00000 -0.11354 -0.11431 -0.26033 D65 1.89164 0.00009 0.00000 -0.12966 -0.12983 1.76181 D66 1.98323 -0.00023 0.00000 -0.13224 -0.13306 1.85017 D67 -2.18129 0.00102 0.00000 -0.11197 -0.11294 -2.29422 D68 -0.14362 0.00010 0.00000 -0.12810 -0.12846 -0.27208 D69 0.50773 0.00066 0.00000 -0.04889 -0.05082 0.45691 D70 -1.64169 -0.00181 0.00000 -0.07485 -0.07545 -1.71714 D71 2.56071 -0.00063 0.00000 -0.05639 -0.05816 2.50255 D72 -0.35058 -0.00027 0.00000 0.03918 0.03990 -0.31068 D73 0.47240 -0.00071 0.00000 0.06781 0.06743 0.53984 D74 1.88975 0.00091 0.00000 -0.00119 -0.00063 1.88912 D75 -0.05084 0.00000 0.00000 0.00864 0.00880 -0.04204 D76 -2.72633 0.00046 0.00000 -0.02287 -0.02424 -2.75058 D77 -1.32538 0.00168 0.00000 0.02329 0.02395 -1.30144 D78 3.01721 0.00076 0.00000 0.03312 0.03338 3.05059 D79 0.34172 0.00123 0.00000 0.00161 0.00033 0.34205 D80 0.08791 -0.00030 0.00000 -0.02455 -0.02511 0.06281 D81 -2.99512 -0.00099 0.00000 -0.04452 -0.04499 -3.04012 D82 -0.02705 -0.00072 0.00000 -0.01921 -0.01946 -0.04651 D83 -1.95249 0.00218 0.00000 0.06647 0.06570 -1.88679 D84 1.88297 0.00028 0.00000 -0.08532 -0.08544 1.79753 D85 1.92062 -0.00254 0.00000 -0.07586 -0.07500 1.84562 D86 -0.00482 0.00036 0.00000 0.00982 0.01016 0.00534 D87 -2.45255 -0.00154 0.00000 -0.14196 -0.14098 -2.59352 D88 -1.74297 -0.00216 0.00000 -0.00812 -0.00810 -1.75107 D89 2.61478 0.00074 0.00000 0.07756 0.07706 2.69183 D90 0.16705 -0.00116 0.00000 -0.07422 -0.07408 0.09297 D91 -2.57657 0.00204 0.00000 0.02583 0.02637 -2.55020 D92 1.13851 0.00204 0.00000 -0.03154 -0.03115 1.10736 D93 -1.94144 -0.00111 0.00000 -0.01749 -0.01818 -1.95962 D94 1.24050 -0.00153 0.00000 -0.04630 -0.04749 1.19300 D95 0.05927 -0.00056 0.00000 -0.02564 -0.02617 0.03310 D96 -3.04198 -0.00099 0.00000 -0.05445 -0.05548 -3.09746 D97 2.55515 0.00099 0.00000 0.09549 0.09851 2.65366 D98 -0.54610 0.00056 0.00000 0.06668 0.06919 -0.47690 D99 -0.09114 0.00053 0.00000 0.03130 0.03179 -0.05935 D100 3.01776 0.00096 0.00000 0.05539 0.05576 3.07351 Item Value Threshold Converged? Maximum Force 0.016004 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.200093 0.001800 NO RMS Displacement 0.053181 0.001200 NO Predicted change in Energy=-3.451174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119057 -1.537766 0.015137 2 6 0 -1.834333 -1.794820 0.497375 3 6 0 -2.713101 0.793897 0.395807 4 6 0 -3.557155 -0.211521 -0.076256 5 1 0 -3.701331 -2.353796 -0.438778 6 1 0 -4.464051 0.043606 -0.644219 7 1 0 -2.948612 1.855372 0.214502 8 1 0 -1.378017 -2.788273 0.368663 9 6 0 -1.869825 0.477058 1.587606 10 1 0 -1.070788 1.253410 1.716618 11 1 0 -2.537521 0.545891 2.492394 12 6 0 -1.244939 -0.916144 1.545392 13 1 0 -0.137961 -0.810394 1.378783 14 1 0 -1.365308 -1.420223 2.543217 15 6 0 -1.278920 -1.367557 -2.328160 16 6 0 -0.728359 -0.742320 -1.097805 17 6 0 -1.192018 0.584032 -1.062698 18 6 0 -2.041896 0.784098 -2.273358 19 8 0 -2.108434 -0.430535 -2.985574 20 1 0 0.186951 -1.109358 -0.628408 21 1 0 -0.635355 1.417468 -0.624803 22 8 0 -1.138833 -2.441889 -2.881439 23 8 0 -2.647011 1.727042 -2.751771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396118 0.000000 3 C 2.397157 2.735691 0.000000 4 C 1.399717 2.409150 1.395040 0.000000 5 H 1.100449 2.162064 3.403102 2.177510 0.000000 6 H 2.178187 3.405652 2.170350 1.100061 2.524180 7 H 3.403260 3.826948 1.102300 2.174146 4.325558 8 H 2.172549 1.100791 3.822974 3.403857 2.497703 9 C 2.844777 2.520177 1.493950 2.467724 3.933750 10 H 3.857604 3.370647 2.157055 3.397417 4.957563 11 H 3.288862 3.154917 2.118493 2.865535 4.284205 12 C 2.498081 1.489226 2.530076 2.910769 3.469529 13 H 3.357907 2.150268 3.189254 3.763865 4.287567 14 H 3.079065 2.132083 3.366042 3.623091 3.901392 15 C 2.984311 2.911130 3.761483 3.405561 3.226532 16 C 2.754416 2.208061 2.920624 3.054079 3.445248 17 C 3.062227 2.916390 2.117776 2.683253 3.913664 18 C 3.433443 3.790891 2.752282 2.848601 3.995721 19 O 3.354338 3.750645 3.646724 3.257437 3.566851 20 H 3.395198 2.413054 3.616863 3.889642 4.086970 21 H 3.913018 3.607717 2.397398 3.389901 4.863872 22 O 3.623379 3.509815 4.867133 4.323411 3.541293 23 O 4.305529 4.860134 3.283653 3.427065 4.807782 6 7 8 9 10 6 H 0.000000 7 H 2.513255 0.000000 8 H 4.309185 4.904485 0.000000 9 C 3.449484 2.224623 3.519955 0.000000 10 H 4.307135 2.478897 4.271601 1.121528 0.000000 11 H 3.715125 2.659423 4.119628 1.126587 1.803806 12 C 4.009763 3.514978 2.215235 1.527507 2.183258 13 H 4.851486 4.044950 2.543637 2.168062 2.289888 14 H 4.680251 4.319639 2.569126 2.183438 2.813951 15 C 3.869379 4.431734 3.049772 4.368638 4.824212 16 C 3.844322 3.660557 2.599713 3.162477 3.467157 17 C 3.342661 2.516578 3.668219 2.737696 2.861357 18 C 3.011521 2.856433 4.492532 3.876974 4.133185 19 O 3.354949 4.021412 4.164534 4.668473 5.101274 20 H 4.791805 4.396803 2.502405 3.414346 3.558614 21 H 4.067775 2.499470 4.384835 2.702414 2.387210 22 O 4.715922 5.597018 3.277248 5.387669 5.899323 23 O 3.252287 2.984328 5.633429 4.582213 4.761860 11 12 13 14 15 11 H 0.000000 12 C 2.169130 0.000000 13 H 2.972798 1.124430 0.000000 14 H 2.289600 1.124383 1.798382 0.000000 15 C 5.336956 3.899914 3.918373 4.872427 0.000000 16 C 4.221621 2.698808 2.546900 3.757964 1.485870 17 C 3.801383 3.009230 3.002715 4.129127 2.327584 18 C 4.797372 4.255445 4.416504 5.340055 2.283583 19 O 5.580830 4.638006 4.803611 5.665620 1.413612 20 H 4.461166 2.610182 2.055180 3.544764 2.259336 21 H 3.754305 3.244548 3.037290 4.315283 3.327456 22 O 6.305652 4.683588 4.670441 5.524671 1.216525 23 O 5.376651 5.236206 5.458516 6.291656 3.409936 16 17 18 19 20 16 C 0.000000 17 C 1.405498 0.000000 18 C 2.331792 1.492654 0.000000 19 O 2.359129 2.359368 1.409614 0.000000 20 H 1.092174 2.226597 3.355412 3.359438 0.000000 21 H 2.212932 1.093728 2.257709 3.340407 2.657263 22 O 2.497674 3.530843 3.404743 2.235289 2.934193 23 O 3.537595 2.505283 1.218272 2.236038 4.537088 21 22 23 21 H 0.000000 22 O 4.498948 0.000000 23 O 2.943907 4.435245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911584 -0.698155 1.460410 2 6 0 1.324943 -1.393560 0.322565 3 6 0 1.285815 1.341068 0.257131 4 6 0 0.851607 0.699614 1.417361 5 1 0 0.483165 -1.252496 2.309027 6 1 0 0.333053 1.265097 2.205692 7 1 0 1.123837 2.422717 0.119780 8 1 0 1.166329 -2.480014 0.243837 9 6 0 2.430250 0.724641 -0.479194 10 1 0 2.522723 1.174853 -1.502221 11 1 0 3.368840 0.997592 0.080934 12 6 0 2.346692 -0.797116 -0.581913 13 1 0 2.123649 -1.075254 -1.648325 14 1 0 3.346125 -1.252621 -0.341317 15 6 0 -1.522742 -1.116228 -0.214517 16 6 0 -0.318536 -0.748621 -1.003543 17 6 0 -0.250861 0.655024 -1.028538 18 6 0 -1.414545 1.164589 -0.244830 19 8 0 -2.130215 0.064678 0.269977 20 1 0 0.100425 -1.419665 -1.756547 21 1 0 0.163000 1.234908 -1.858415 22 8 0 -2.089487 -2.159466 0.050792 23 8 0 -1.854847 2.269454 0.018976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557503 0.8548592 0.6494993 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 468.4218041302 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.003068 0.007654 0.008864 Ang= 1.39 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) = -0.495137487866E-01 A.U. after 15 cycles NFock= 14 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 6 0.004336106 -0.000644400 -0.001663000 2 6 -0.004864642 0.006290449 -0.002320802 3 6 0.002423944 -0.003900927 0.003266826 4 6 0.000167870 -0.004046714 0.000120294 5 1 -0.000998562 0.000890994 -0.001021163 6 1 -0.000700625 -0.001106025 0.000080940 7 1 0.000069640 -0.000526803 0.000311590 8 1 -0.000483790 -0.000263905 0.000572174 9 6 0.000734649 -0.000400244 0.001220407 10 1 0.000398324 -0.000681801 -0.000540115 11 1 0.000350855 0.000461190 0.000031679 12 6 0.001507869 0.004515939 -0.000685619 13 1 0.000180583 -0.001322381 0.001919320 14 1 -0.001595988 0.000731105 -0.000009857 15 6 -0.000843135 0.008236126 0.002876641 16 6 -0.002510281 -0.003697683 0.002065319 17 6 0.000961331 0.005279729 -0.002133652 18 6 0.003128219 -0.006163729 0.001283683 19 8 0.002120706 0.000470153 0.000469859 20 1 0.000600702 -0.001410072 -0.002543836 21 1 -0.001749535 0.001533080 0.001130447 22 8 -0.000716029 -0.007580375 -0.002943920 23 8 -0.002518211 0.003336293 -0.001487213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008236126 RMS 0.002610148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007950799 RMS 0.001129882 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 --- -0.11516 -0.00202 0.00342 0.00479 0.00712 Eigenvalues --- 0.00824 0.00917 0.01005 0.01218 0.01421 Eigenvalues --- 0.01561 0.01610 0.01771 0.02063 0.02227 Eigenvalues --- 0.02464 0.02554 0.02860 0.03073 0.03267 Eigenvalues --- 0.03330 0.03361 0.03581 0.03690 0.03754 Eigenvalues --- 0.03935 0.04103 0.04606 0.04972 0.05189 Eigenvalues --- 0.06245 0.06593 0.06806 0.07496 0.09258 Eigenvalues --- 0.11582 0.12157 0.14033 0.14401 0.20150 Eigenvalues --- 0.22491 0.24227 0.27440 0.28050 0.30526 Eigenvalues --- 0.30789 0.31516 0.32215 0.32288 0.32380 Eigenvalues --- 0.32466 0.33232 0.33714 0.35817 0.36564 Eigenvalues --- 0.37838 0.42208 0.46455 0.51707 0.55178 Eigenvalues --- 0.74215 0.91704 1.01968 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.55070 0.48875 0.19492 -0.19120 0.16706 D87 D88 D97 D98 R23 1 -0.16402 0.16099 0.15738 0.15662 -0.14381 RFO step: Lambda0=9.965289873D-06 Lambda=-3.20263180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.05045308 RMS(Int)= 0.00247562 Iteration 2 RMS(Cart)= 0.00230165 RMS(Int)= 0.00100593 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00100592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63828 -0.00447 0.00000 -0.02924 -0.02932 2.60896 R2 2.64508 -0.00488 0.00000 -0.00002 0.00037 2.64545 R3 2.07955 0.00029 0.00000 0.00044 0.00044 2.07998 R4 2.08019 -0.00003 0.00000 0.00650 0.00650 2.08669 R5 2.81423 0.00221 0.00000 -0.01584 -0.01520 2.79903 R6 4.17263 -0.00145 0.00000 -0.12523 -0.12493 4.04770 R7 4.56001 -0.00048 0.00000 -0.05709 -0.05665 4.50336 R8 2.63624 0.00179 0.00000 0.01718 0.01760 2.65385 R9 2.08305 -0.00057 0.00000 -0.00230 -0.00230 2.08074 R10 2.82316 -0.00084 0.00000 -0.00783 -0.00828 2.81488 R11 4.00202 0.00028 0.00000 0.12721 0.12577 4.12778 R12 4.53043 -0.00024 0.00000 -0.06011 -0.05968 4.47075 R13 2.07881 0.00028 0.00000 -0.00039 -0.00039 2.07842 R14 2.11938 -0.00025 0.00000 -0.00242 -0.00242 2.11696 R15 2.12894 -0.00015 0.00000 0.00185 0.00185 2.13079 R16 2.88657 -0.00318 0.00000 -0.01611 -0.01606 2.87051 R17 2.12487 -0.00015 0.00000 0.00660 0.00667 2.13154 R18 2.12478 -0.00017 0.00000 -0.00050 -0.00050 2.12427 R19 3.88373 0.00100 0.00000 0.00169 0.00120 3.88493 R20 2.80789 -0.00027 0.00000 0.00685 0.00691 2.81480 R21 2.67134 -0.00172 0.00000 -0.01173 -0.01204 2.65929 R22 2.29890 0.00795 0.00000 0.01553 0.01553 2.31443 R23 2.65601 0.00197 0.00000 0.00800 0.00811 2.66411 R24 2.06391 -0.00005 0.00000 0.01372 0.01375 2.07766 R25 2.82071 -0.00069 0.00000 -0.00744 -0.00729 2.81342 R26 2.06685 0.00042 0.00000 -0.00986 -0.00958 2.05726 R27 2.66378 -0.00113 0.00000 -0.00296 -0.00325 2.66054 R28 2.30220 0.00442 0.00000 0.00736 0.00736 2.30957 A1 2.07719 0.00004 0.00000 -0.03680 -0.03726 2.03993 A2 2.08616 0.00153 0.00000 0.05407 0.05419 2.14035 A3 2.10607 -0.00141 0.00000 -0.01700 -0.01674 2.08933 A4 2.10277 -0.00090 0.00000 -0.04556 -0.04540 2.05738 A5 2.09282 0.00103 0.00000 0.06992 0.06958 2.16240 A6 1.69473 0.00060 0.00000 0.00332 0.00228 1.69700 A7 2.16200 0.00059 0.00000 0.00809 0.00250 2.16450 A8 2.03836 -0.00025 0.00000 -0.03090 -0.03068 2.00768 A9 1.70932 -0.00016 0.00000 -0.00823 -0.00804 1.70128 A10 1.42486 -0.00038 0.00000 -0.04259 -0.04185 1.38301 A11 1.59973 -0.00002 0.00000 0.02815 0.02674 1.62647 A12 1.39915 0.00007 0.00000 0.04285 0.04160 1.44075 A13 2.10492 -0.00013 0.00000 -0.01565 -0.01599 2.08893 A14 2.04724 0.00068 0.00000 0.02608 0.02535 2.07259 A15 1.70127 -0.00028 0.00000 -0.03112 -0.02994 1.67133 A16 2.17459 -0.00016 0.00000 -0.02634 -0.02733 2.14726 A17 2.04434 -0.00060 0.00000 -0.00116 -0.00052 2.04382 A18 1.70682 -0.00047 0.00000 -0.00804 -0.00786 1.69896 A19 1.43506 -0.00065 0.00000 -0.00533 -0.00583 1.42922 A20 1.69408 0.00088 0.00000 0.01933 0.01795 1.71203 A21 1.47623 0.00069 0.00000 0.01055 0.01234 1.48857 A22 2.06169 0.00011 0.00000 -0.01231 -0.01218 2.04950 A23 2.10771 -0.00121 0.00000 -0.00806 -0.00830 2.09942 A24 2.10175 0.00116 0.00000 0.01828 0.01829 2.12004 A25 1.92528 0.00065 0.00000 0.01426 0.01542 1.94070 A26 1.86836 0.00027 0.00000 -0.00222 -0.00296 1.86540 A27 1.98483 -0.00126 0.00000 -0.02645 -0.02744 1.95739 A28 1.86249 -0.00015 0.00000 0.00118 0.00103 1.86352 A29 1.92100 0.00069 0.00000 0.01689 0.01719 1.93818 A30 1.89692 -0.00015 0.00000 -0.00296 -0.00285 1.89407 A31 1.97761 0.00001 0.00000 -0.01836 -0.01871 1.95890 A32 1.91861 -0.00038 0.00000 -0.02341 -0.02455 1.89406 A33 1.89403 0.00021 0.00000 0.01125 0.01213 1.90616 A34 1.89764 0.00117 0.00000 0.03769 0.03925 1.93689 A35 1.91833 -0.00111 0.00000 -0.01219 -0.01301 1.90532 A36 1.85360 0.00010 0.00000 0.00621 0.00607 1.85967 A37 1.86155 -0.00007 0.00000 0.03133 0.02923 1.89078 A38 1.90032 -0.00014 0.00000 0.00725 0.00691 1.90723 A39 2.35397 0.00050 0.00000 -0.00243 -0.00263 2.35134 A40 2.02800 -0.00036 0.00000 -0.00319 -0.00339 2.02461 A41 1.78445 -0.00024 0.00000 0.02823 0.02898 1.81343 A42 1.84060 -0.00026 0.00000 0.00641 0.00560 1.84620 A43 1.87082 0.00014 0.00000 -0.00739 -0.00741 1.86341 A44 2.12350 -0.00068 0.00000 -0.05380 -0.05346 2.07004 A45 2.19305 0.00053 0.00000 0.03192 0.02981 2.22287 A46 1.92587 -0.00166 0.00000 -0.04084 -0.04092 1.88495 A47 1.70758 0.00160 0.00000 0.01974 0.02048 1.72806 A48 1.86926 -0.00128 0.00000 -0.00120 -0.00177 1.86749 A49 2.16664 0.00145 0.00000 0.06632 0.06368 2.23032 A50 2.10875 0.00016 0.00000 0.00084 -0.00421 2.10455 A51 1.89778 0.00075 0.00000 0.00719 0.00720 1.90498 A52 2.35330 -0.00043 0.00000 -0.00138 -0.00143 2.35188 A53 2.03206 -0.00032 0.00000 -0.00569 -0.00574 2.02633 A54 1.88441 0.00058 0.00000 -0.00218 -0.00280 1.88161 A55 0.99232 0.00034 0.00000 -0.00206 -0.00251 0.98981 A56 1.81148 -0.00034 0.00000 -0.08062 -0.08098 1.73050 D1 -2.89693 -0.00132 0.00000 -0.05872 -0.05824 -2.95517 D2 0.58713 -0.00085 0.00000 -0.03085 -0.03009 0.55704 D3 -1.08915 -0.00137 0.00000 -0.07872 -0.07803 -1.16718 D4 -1.13306 -0.00214 0.00000 -0.14922 -0.14889 -1.28195 D5 0.06837 -0.00039 0.00000 -0.05880 -0.05905 0.00932 D6 -2.73075 0.00008 0.00000 -0.03093 -0.03090 -2.76165 D7 1.87615 -0.00044 0.00000 -0.07881 -0.07884 1.79731 D8 1.83224 -0.00121 0.00000 -0.14930 -0.14970 1.68254 D9 -0.06511 0.00054 0.00000 0.00932 0.00839 -0.05672 D10 2.91113 0.00110 0.00000 -0.00317 -0.00403 2.90710 D11 -3.02835 -0.00070 0.00000 0.00206 0.00170 -3.02665 D12 -0.05210 -0.00015 0.00000 -0.01043 -0.01072 -0.06282 D13 -0.40349 0.00024 0.00000 0.05617 0.05629 -0.34721 D14 -2.53061 -0.00100 0.00000 0.03739 0.03641 -2.49419 D15 1.73232 -0.00102 0.00000 0.03642 0.03593 1.76824 D16 3.06827 0.00082 0.00000 0.08679 0.08726 -3.12766 D17 0.94116 -0.00041 0.00000 0.06802 0.06738 1.00854 D18 -1.07910 -0.00044 0.00000 0.06705 0.06689 -1.01221 D19 1.32730 0.00105 0.00000 0.08509 0.08676 1.41406 D20 -0.79981 -0.00019 0.00000 0.06632 0.06689 -0.73293 D21 -2.82008 -0.00021 0.00000 0.06534 0.06640 -2.75367 D22 1.75311 0.00115 0.00000 0.10240 0.10383 1.85694 D23 -0.37400 -0.00009 0.00000 0.08362 0.08396 -0.29005 D24 -2.39427 -0.00011 0.00000 0.08265 0.08347 -2.31080 D25 -0.93519 0.00076 0.00000 0.08040 0.08055 -0.85464 D26 1.01868 0.00073 0.00000 0.08542 0.08591 1.10459 D27 1.19830 -0.00007 0.00000 0.03203 0.03229 1.23059 D28 -3.13101 -0.00010 0.00000 0.03705 0.03765 -3.09337 D29 -3.03688 -0.00034 0.00000 0.00464 0.00481 -3.03208 D30 -1.08301 -0.00037 0.00000 0.00966 0.01017 -1.07285 D31 2.31288 0.00136 0.00000 0.06929 0.06829 2.38117 D32 -1.85403 0.00013 0.00000 -0.01436 -0.01491 -1.86895 D33 0.22636 -0.00004 0.00000 -0.04619 -0.04742 0.17895 D34 2.98713 -0.00008 0.00000 -0.03445 -0.03440 2.95273 D35 0.01029 -0.00040 0.00000 -0.01942 -0.01916 -0.00887 D36 -0.60204 -0.00034 0.00000 -0.01185 -0.01212 -0.61416 D37 2.70431 -0.00066 0.00000 0.00318 0.00312 2.70743 D38 1.17756 0.00069 0.00000 -0.00053 -0.00247 1.17508 D39 -1.79928 0.00037 0.00000 0.01450 0.01277 -1.78651 D40 1.19763 0.00107 0.00000 0.00630 0.00647 1.20410 D41 -1.77920 0.00075 0.00000 0.02133 0.02170 -1.75750 D42 2.90258 -0.00036 0.00000 0.05895 0.05926 2.96184 D43 -1.36062 -0.00006 0.00000 0.06650 0.06688 -1.29374 D44 0.73469 -0.00083 0.00000 0.04518 0.04524 0.77994 D45 -0.67087 -0.00050 0.00000 0.07665 0.07671 -0.59416 D46 1.34912 -0.00020 0.00000 0.08420 0.08433 1.43345 D47 -2.83876 -0.00098 0.00000 0.06289 0.06269 -2.77606 D48 1.11870 -0.00069 0.00000 0.07781 0.07748 1.19618 D49 3.13869 -0.00039 0.00000 0.08536 0.08510 -3.05940 D50 -1.04919 -0.00117 0.00000 0.06404 0.06346 -0.98572 D51 0.69720 -0.00075 0.00000 0.07652 0.07683 0.77403 D52 2.71719 -0.00045 0.00000 0.08408 0.08445 2.80164 D53 -1.47069 -0.00122 0.00000 0.06276 0.06282 -1.40787 D54 -0.95863 0.00024 0.00000 0.00463 0.00546 -0.95318 D55 0.98860 -0.00094 0.00000 0.00022 0.00026 0.98886 D56 -3.09536 0.00056 0.00000 0.03047 0.03051 -3.06485 D57 -1.14812 -0.00063 0.00000 0.02606 0.02532 -1.12281 D58 1.11549 0.00107 0.00000 0.02908 0.02878 1.14428 D59 3.06273 -0.00011 0.00000 0.02467 0.02359 3.08632 D60 -0.22892 0.00025 0.00000 -0.06794 -0.06623 -0.29515 D61 1.90987 0.00062 0.00000 -0.08297 -0.08235 1.82752 D62 -2.35117 0.00078 0.00000 -0.06089 -0.05991 -2.41108 D63 -2.39912 -0.00020 0.00000 -0.08033 -0.07933 -2.47845 D64 -0.26033 0.00017 0.00000 -0.09536 -0.09544 -0.35577 D65 1.76181 0.00033 0.00000 -0.07329 -0.07301 1.68881 D66 1.85017 -0.00032 0.00000 -0.08950 -0.08863 1.76154 D67 -2.29422 0.00005 0.00000 -0.10453 -0.10474 -2.39897 D68 -0.27208 0.00022 0.00000 -0.08246 -0.08231 -0.35439 D69 0.45691 -0.00007 0.00000 -0.10285 -0.10328 0.35363 D70 -1.71714 -0.00062 0.00000 -0.08977 -0.08944 -1.80658 D71 2.50255 0.00003 0.00000 -0.09812 -0.09827 2.40428 D72 -0.31068 -0.00021 0.00000 0.06181 0.06404 -0.24664 D73 0.53984 -0.00029 0.00000 0.09294 0.09297 0.63281 D74 1.88912 0.00026 0.00000 0.05066 0.05003 1.93915 D75 -0.04204 0.00059 0.00000 0.03452 0.03446 -0.00758 D76 -2.75058 0.00046 0.00000 0.08575 0.08319 -2.66738 D77 -1.30144 0.00054 0.00000 0.09523 0.09550 -1.20594 D78 3.05059 0.00087 0.00000 0.07909 0.07993 3.13051 D79 0.34205 0.00074 0.00000 0.13032 0.12866 0.47071 D80 0.06281 -0.00077 0.00000 -0.05261 -0.05258 0.01023 D81 -3.04012 -0.00102 0.00000 -0.08776 -0.08848 -3.12860 D82 -0.04651 0.00068 0.00000 -0.03007 -0.02972 -0.07623 D83 -1.88679 0.00015 0.00000 -0.03493 -0.03523 -1.92202 D84 1.79753 -0.00033 0.00000 -0.14857 -0.15099 1.64654 D85 1.84562 0.00036 0.00000 0.00127 0.00213 1.84775 D86 0.00534 -0.00017 0.00000 -0.00359 -0.00338 0.00196 D87 -2.59352 -0.00065 0.00000 -0.11723 -0.11914 -2.71267 D88 -1.75107 0.00011 0.00000 -0.08040 -0.08007 -1.83115 D89 2.69183 -0.00042 0.00000 -0.08526 -0.08558 2.60625 D90 0.09297 -0.00090 0.00000 -0.19890 -0.20134 -0.10838 D91 -2.55020 -0.00030 0.00000 -0.08482 -0.08281 -2.63301 D92 1.10736 -0.00027 0.00000 -0.00768 -0.00657 1.10079 D93 -1.95962 0.00123 0.00000 0.00809 0.00797 -1.95165 D94 1.19300 0.00074 0.00000 -0.00726 -0.00653 1.18647 D95 0.03310 -0.00031 0.00000 -0.02871 -0.02886 0.00424 D96 -3.09746 -0.00079 0.00000 -0.04406 -0.04336 -3.14082 D97 2.65366 0.00066 0.00000 0.10495 0.10223 2.75589 D98 -0.47690 0.00017 0.00000 0.08961 0.08773 -0.38917 D99 -0.05935 0.00063 0.00000 0.05025 0.05036 -0.00898 D100 3.07351 0.00101 0.00000 0.06242 0.06184 3.13536 Item Value Threshold Converged? Maximum Force 0.007951 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.271886 0.001800 NO RMS Displacement 0.050529 0.001200 NO Predicted change in Energy=-2.469441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092832 -1.540381 -0.010928 2 6 0 -1.823195 -1.730399 0.496990 3 6 0 -2.721981 0.785070 0.433942 4 6 0 -3.555693 -0.221044 -0.080717 5 1 0 -3.663541 -2.345227 -0.498791 6 1 0 -4.452595 0.021749 -0.669187 7 1 0 -2.960595 1.842563 0.241194 8 1 0 -1.370974 -2.732620 0.395141 9 6 0 -1.893365 0.484312 1.634676 10 1 0 -1.147081 1.297624 1.825813 11 1 0 -2.592238 0.469504 2.519411 12 6 0 -1.211591 -0.869479 1.535576 13 1 0 -0.113955 -0.752774 1.303470 14 1 0 -1.275062 -1.388404 2.530727 15 6 0 -1.324020 -1.386922 -2.326592 16 6 0 -0.751009 -0.777879 -1.093947 17 6 0 -1.160656 0.570993 -1.078582 18 6 0 -1.986082 0.789135 -2.298253 19 8 0 -2.068059 -0.415735 -3.021951 20 1 0 0.177979 -1.197753 -0.682268 21 1 0 -0.677423 1.409253 -0.579604 22 8 0 -1.282709 -2.499178 -2.837648 23 8 0 -2.579200 1.744872 -2.776247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380603 0.000000 3 C 2.396490 2.671960 0.000000 4 C 1.399914 2.369270 1.404356 0.000000 5 H 1.100679 2.180932 3.399306 2.167618 0.000000 6 H 2.173134 3.368046 2.189653 1.099855 2.500843 7 H 3.394902 3.758345 1.101081 2.171691 4.310370 8 H 2.133336 1.104231 3.768404 3.362655 2.490994 9 C 2.871605 2.490822 1.489571 2.490670 3.961249 10 H 3.900492 3.375177 2.163406 3.426751 5.000671 11 H 3.269992 3.085642 2.113195 2.857581 4.263794 12 C 2.526035 1.481183 2.496478 2.920219 3.511201 13 H 3.349877 2.127830 3.150055 3.747569 4.287611 14 H 3.128481 2.133892 3.348741 3.658366 3.974709 15 C 2.917969 2.887866 3.780528 3.373957 3.119705 16 C 2.690442 2.141952 2.943125 3.033637 3.360600 17 C 3.054683 2.866668 2.184329 2.712795 3.886505 18 C 3.447231 3.766692 2.829569 2.898553 3.984490 19 O 3.373610 3.764471 3.716550 3.301790 3.554551 20 H 3.356530 2.383077 3.686092 3.905909 4.013432 21 H 3.854599 3.511304 2.365819 3.345324 4.797869 22 O 3.490871 3.464529 4.853977 4.237572 3.341005 23 O 4.324776 4.833542 3.353643 3.476240 4.805362 6 7 8 9 10 6 H 0.000000 7 H 2.523930 0.000000 8 H 4.267989 4.845915 0.000000 9 C 3.474394 2.219373 3.486831 0.000000 10 H 4.333510 2.469172 4.282501 1.120245 0.000000 11 H 3.718679 2.685377 4.032072 1.127563 1.804256 12 C 4.019872 3.477011 2.190272 1.519008 2.187403 13 H 4.828568 3.995943 2.514945 2.192346 2.354639 14 H 4.724901 4.303733 2.525241 2.166164 2.779932 15 C 3.810423 4.438634 3.036600 4.417841 4.947784 16 C 3.810717 3.678530 2.534316 3.216129 3.604107 17 C 3.362460 2.568750 3.623528 2.811787 2.993942 18 C 3.053920 2.916878 4.476103 3.945814 4.239152 19 O 3.378299 4.067511 4.186932 4.746028 5.223468 20 H 4.788483 4.466200 2.432259 3.533841 3.777983 21 H 4.023074 2.464618 4.311178 2.690180 2.453379 22 O 4.594070 5.580796 3.242409 5.410712 6.015145 23 O 3.304310 3.043017 5.618313 4.638493 4.840449 11 12 13 14 15 11 H 0.000000 12 C 2.160322 0.000000 13 H 3.019001 1.127963 0.000000 14 H 2.277477 1.124116 1.805091 0.000000 15 C 5.342138 3.898299 3.878628 4.857566 0.000000 16 C 4.242929 2.671127 2.480742 3.712901 1.489527 17 C 3.873665 2.985193 2.919266 4.108459 2.327584 18 C 4.866157 4.248421 4.342207 5.344743 2.274720 19 O 5.636054 4.659449 4.758296 5.692728 1.407238 20 H 4.550230 2.637708 2.055818 3.531432 2.235081 21 H 3.762119 3.154670 2.921956 4.225898 3.359859 22 O 6.263068 4.667555 4.643789 5.482092 1.224745 23 O 5.447084 5.224653 5.381427 6.299377 3.403791 16 17 18 19 20 16 C 0.000000 17 C 1.409788 0.000000 18 C 2.330513 1.488796 0.000000 19 O 2.362830 2.360867 1.407896 0.000000 20 H 1.099451 2.253324 3.352953 3.336218 0.000000 21 H 2.248001 1.088657 2.247419 3.351046 2.745675 22 O 2.507204 3.540503 3.405685 2.234161 2.910839 23 O 3.540718 2.504461 1.222170 2.233799 4.543767 21 22 23 21 H 0.000000 22 O 4.554226 0.000000 23 O 2.924831 4.438088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864378 -0.772881 1.417775 2 6 0 1.310596 -1.359112 0.250175 3 6 0 1.333901 1.311483 0.332355 4 6 0 0.839536 0.626340 1.454138 5 1 0 0.388472 -1.348122 2.226543 6 1 0 0.296888 1.150891 2.254176 7 1 0 1.171330 2.396641 0.240800 8 1 0 1.170221 -2.448069 0.132734 9 6 0 2.490134 0.733670 -0.407969 10 1 0 2.661849 1.272327 -1.375084 11 1 0 3.405282 0.906495 0.227668 12 6 0 2.335725 -0.760246 -0.635474 13 1 0 2.056158 -0.978863 -1.706151 14 1 0 3.323190 -1.265398 -0.452803 15 6 0 -1.526073 -1.097584 -0.223827 16 6 0 -0.309917 -0.732516 -1.002530 17 6 0 -0.251590 0.675815 -1.029056 18 6 0 -1.428376 1.174653 -0.265611 19 8 0 -2.169260 0.076254 0.210607 20 1 0 0.051494 -1.429848 -1.771881 21 1 0 0.239995 1.309340 -1.765374 22 8 0 -2.058495 -2.152350 0.098660 23 8 0 -1.861590 2.280704 0.021922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660161 0.8490352 0.6475055 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 468.4438771527 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011502 0.003256 0.001988 Ang= -1.39 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) = -0.482549382109E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 6 -0.012079915 0.009951756 -0.002053978 2 6 0.010864860 -0.021709295 -0.001357193 3 6 -0.012800029 -0.005928142 -0.005287216 4 6 0.006410374 0.009108895 0.003492431 5 1 0.001948469 -0.001040235 0.000618734 6 1 0.000153666 0.001103599 0.000847280 7 1 0.000156261 0.000382887 0.000122190 8 1 0.001494493 -0.001503181 0.000641087 9 6 -0.000351489 0.000955538 -0.001138389 10 1 0.000839370 -0.000648632 -0.001379479 11 1 0.000366476 0.001290280 0.000237566 12 6 0.003187508 0.004071998 0.003580404 13 1 -0.001760594 0.001738435 0.004499218 14 1 -0.000469828 -0.000607888 0.000018402 15 6 -0.001774319 -0.009624839 -0.004085036 16 6 0.004785504 0.003395466 -0.003239198 17 6 -0.001679871 -0.003412915 0.000349438 18 6 -0.002543011 0.003011780 0.000105496 19 8 0.000449893 -0.000097072 -0.000405541 20 1 -0.002725435 0.002849887 -0.001036078 21 1 0.003432558 0.000662734 0.000531589 22 8 0.000217351 0.007912821 0.003843718 23 8 0.001877708 -0.001863878 0.001094556 ------------------------------------------------------------------- Cartesian Forces: Max 0.021709295 RMS 0.004803799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011146485 RMS 0.001780502 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 --- -0.11526 -0.00228 0.00245 0.00496 0.00710 Eigenvalues --- 0.00808 0.00921 0.01005 0.01234 0.01436 Eigenvalues --- 0.01582 0.01616 0.01924 0.02067 0.02225 Eigenvalues --- 0.02528 0.02676 0.02887 0.03071 0.03236 Eigenvalues --- 0.03331 0.03374 0.03607 0.03676 0.03757 Eigenvalues --- 0.03950 0.04373 0.04680 0.05021 0.05322 Eigenvalues --- 0.06351 0.06760 0.06919 0.07516 0.09329 Eigenvalues --- 0.11566 0.12134 0.13991 0.14422 0.20187 Eigenvalues --- 0.23084 0.24174 0.27247 0.28005 0.30481 Eigenvalues --- 0.31064 0.31501 0.32218 0.32280 0.32451 Eigenvalues --- 0.32463 0.33313 0.33704 0.35801 0.36579 Eigenvalues --- 0.37801 0.42211 0.46478 0.51723 0.55208 Eigenvalues --- 0.74327 0.91850 1.01992 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D87 1 -0.55460 -0.48507 0.20272 -0.19272 0.17490 R12 D88 D98 D97 R23 1 -0.16372 -0.15941 -0.15605 -0.15573 0.14090 RFO step: Lambda0=5.560887544D-05 Lambda=-4.96153234D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.04931969 RMS(Int)= 0.00199305 Iteration 2 RMS(Cart)= 0.00209363 RMS(Int)= 0.00079667 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00079666 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60896 0.01115 0.00000 0.07494 0.07517 2.68413 R2 2.64545 0.00335 0.00000 -0.00516 -0.00555 2.63991 R3 2.07998 -0.00052 0.00000 0.00137 0.00137 2.08135 R4 2.08669 0.00192 0.00000 -0.00075 -0.00075 2.08594 R5 2.79903 0.00430 0.00000 0.02784 0.02838 2.82741 R6 4.04770 0.00090 0.00000 -0.07288 -0.07367 3.97403 R7 4.50336 -0.00080 0.00000 -0.06957 -0.07055 4.43281 R8 2.65385 -0.00987 0.00000 -0.06892 -0.06949 2.58436 R9 2.08074 0.00031 0.00000 0.00151 0.00151 2.08225 R10 2.81488 0.00132 0.00000 0.00666 0.00660 2.82148 R11 4.12778 0.00099 0.00000 0.05571 0.05575 4.18354 R12 4.47075 0.00170 0.00000 0.04664 0.04705 4.51780 R13 2.07842 -0.00034 0.00000 0.00143 0.00143 2.07985 R14 2.11696 -0.00015 0.00000 -0.00099 -0.00099 2.11597 R15 2.13079 -0.00006 0.00000 0.00063 0.00063 2.13141 R16 2.87051 0.00210 0.00000 0.00474 0.00466 2.87517 R17 2.13154 -0.00135 0.00000 -0.00957 -0.00905 2.12249 R18 2.12427 0.00032 0.00000 -0.00112 -0.00112 2.12316 R19 3.88493 0.00404 0.00000 0.13725 0.13788 4.02281 R20 2.81480 0.00121 0.00000 0.01033 0.01046 2.82526 R21 2.65929 0.00049 0.00000 -0.00240 -0.00250 2.65680 R22 2.31443 -0.00878 0.00000 -0.00780 -0.00780 2.30663 R23 2.66411 -0.00065 0.00000 -0.00277 -0.00237 2.66174 R24 2.07766 -0.00106 0.00000 -0.00355 -0.00268 2.07498 R25 2.81342 -0.00048 0.00000 -0.00967 -0.00969 2.80372 R26 2.05726 0.00129 0.00000 0.00017 0.00027 2.05754 R27 2.66054 0.00087 0.00000 0.00390 0.00370 2.66424 R28 2.30957 -0.00280 0.00000 -0.00418 -0.00418 2.30539 A1 2.03993 -0.00034 0.00000 0.04457 0.04461 2.08454 A2 2.14035 -0.00210 0.00000 -0.08161 -0.08163 2.05872 A3 2.08933 0.00228 0.00000 0.03384 0.03365 2.12297 A4 2.05738 0.00345 0.00000 0.03964 0.03920 2.09658 A5 2.16240 -0.00404 0.00000 -0.06829 -0.06842 2.09398 A6 1.69700 -0.00149 0.00000 -0.02737 -0.02683 1.67017 A7 2.16450 -0.00118 0.00000 -0.02028 -0.01942 2.14508 A8 2.00768 0.00089 0.00000 0.01098 0.00982 2.01749 A9 1.70128 0.00070 0.00000 0.06731 0.06715 1.76842 A10 1.38301 0.00105 0.00000 0.04103 0.04073 1.42374 A11 1.62647 -0.00004 0.00000 0.01285 0.01030 1.63676 A12 1.44075 0.00011 0.00000 0.03948 0.03832 1.47908 A13 2.08893 -0.00059 0.00000 0.02623 0.02599 2.11492 A14 2.07259 0.00125 0.00000 -0.00178 -0.00164 2.07095 A15 1.67133 0.00078 0.00000 0.01066 0.01106 1.68239 A16 2.14726 0.00091 0.00000 0.00729 0.00639 2.15365 A17 2.04382 -0.00053 0.00000 -0.01007 -0.01048 2.03334 A18 1.69896 0.00049 0.00000 -0.02730 -0.02713 1.67183 A19 1.42922 0.00051 0.00000 -0.00454 -0.00438 1.42484 A20 1.71203 -0.00160 0.00000 -0.01794 -0.01920 1.69283 A21 1.48857 -0.00199 0.00000 -0.04109 -0.04140 1.44718 A22 2.04950 0.00196 0.00000 -0.00956 -0.01020 2.03931 A23 2.09942 0.00021 0.00000 -0.01880 -0.01858 2.08084 A24 2.12004 -0.00222 0.00000 0.02926 0.02959 2.14963 A25 1.94070 -0.00019 0.00000 -0.00315 -0.00335 1.93735 A26 1.86540 -0.00116 0.00000 -0.00662 -0.00555 1.85985 A27 1.95739 0.00203 0.00000 0.01278 0.01135 1.96873 A28 1.86352 0.00044 0.00000 0.00381 0.00353 1.86705 A29 1.93818 -0.00170 0.00000 -0.00427 -0.00360 1.93458 A30 1.89407 0.00056 0.00000 -0.00309 -0.00283 1.89124 A31 1.95890 -0.00059 0.00000 0.00486 0.00605 1.96495 A32 1.89406 -0.00004 0.00000 0.01958 0.02044 1.91450 A33 1.90616 0.00016 0.00000 -0.01076 -0.01222 1.89394 A34 1.93689 -0.00039 0.00000 -0.02592 -0.02835 1.90854 A35 1.90532 0.00087 0.00000 0.01484 0.01551 1.92083 A36 1.85967 0.00003 0.00000 -0.00305 -0.00168 1.85799 A37 1.89078 -0.00080 0.00000 -0.04148 -0.04358 1.84720 A38 1.90723 -0.00043 0.00000 0.00045 0.00057 1.90780 A39 2.35134 -0.00031 0.00000 -0.00515 -0.00527 2.34607 A40 2.02461 0.00073 0.00000 0.00475 0.00462 2.02923 A41 1.81343 -0.00033 0.00000 0.02752 0.02873 1.84216 A42 1.84620 0.00022 0.00000 0.02809 0.02703 1.87323 A43 1.86341 -0.00009 0.00000 -0.00850 -0.00910 1.85431 A44 2.07004 0.00132 0.00000 -0.00002 -0.00122 2.06882 A45 2.22287 -0.00081 0.00000 -0.01880 -0.01819 2.20468 A46 1.88495 0.00168 0.00000 -0.01126 -0.01237 1.87258 A47 1.72806 -0.00158 0.00000 -0.02423 -0.02339 1.70467 A48 1.86749 0.00072 0.00000 0.01106 0.01124 1.87873 A49 2.23032 -0.00125 0.00000 -0.01296 -0.01316 2.21716 A50 2.10455 0.00035 0.00000 0.01747 0.01684 2.12139 A51 1.90498 -0.00028 0.00000 -0.00456 -0.00465 1.90033 A52 2.35188 -0.00025 0.00000 0.00248 0.00249 2.35437 A53 2.02633 0.00053 0.00000 0.00211 0.00213 2.02845 A54 1.88161 0.00009 0.00000 0.00191 0.00167 1.88328 A55 0.98981 0.00047 0.00000 0.01023 0.00954 0.99935 A56 1.73050 0.00082 0.00000 -0.06079 -0.06363 1.66687 D1 -2.95517 0.00035 0.00000 -0.05474 -0.05503 -3.01020 D2 0.55704 -0.00088 0.00000 -0.00187 -0.00122 0.55582 D3 -1.16718 0.00116 0.00000 0.01738 0.01781 -1.14937 D4 -1.28195 0.00358 0.00000 0.01742 0.01711 -1.26484 D5 0.00932 -0.00042 0.00000 -0.07123 -0.07144 -0.06212 D6 -2.76165 -0.00165 0.00000 -0.01836 -0.01764 -2.77929 D7 1.79731 0.00039 0.00000 0.00089 0.00140 1.79871 D8 1.68254 0.00281 0.00000 0.00094 0.00070 1.68323 D9 -0.05672 -0.00022 0.00000 -0.03085 -0.03108 -0.08780 D10 2.90710 -0.00073 0.00000 -0.02223 -0.02292 2.88418 D11 -3.02665 0.00099 0.00000 -0.00247 -0.00188 -3.02853 D12 -0.06282 0.00047 0.00000 0.00615 0.00628 -0.05654 D13 -0.34721 0.00102 0.00000 0.05073 0.05052 -0.29669 D14 -2.49419 0.00194 0.00000 0.06657 0.06807 -2.42613 D15 1.76824 0.00185 0.00000 0.06526 0.06561 1.83385 D16 -3.12766 -0.00071 0.00000 0.09614 0.09536 -3.03229 D17 1.00854 0.00021 0.00000 0.11198 0.11291 1.12145 D18 -1.01221 0.00012 0.00000 0.11067 0.11045 -0.90176 D19 1.41406 -0.00158 0.00000 0.01357 0.01353 1.42760 D20 -0.73293 -0.00066 0.00000 0.02941 0.03108 -0.70184 D21 -2.75367 -0.00076 0.00000 0.02810 0.02862 -2.72505 D22 1.85694 -0.00171 0.00000 0.03190 0.03187 1.88881 D23 -0.29005 -0.00079 0.00000 0.04774 0.04942 -0.24062 D24 -2.31080 -0.00089 0.00000 0.04643 0.04696 -2.26383 D25 -0.85464 -0.00300 0.00000 0.00243 0.00239 -0.85225 D26 1.10459 -0.00315 0.00000 0.01496 0.01564 1.12023 D27 1.23059 0.00038 0.00000 0.05206 0.05170 1.28229 D28 -3.09337 0.00022 0.00000 0.06460 0.06495 -3.02842 D29 -3.03208 0.00136 0.00000 0.07386 0.07407 -2.95800 D30 -1.07285 0.00121 0.00000 0.08640 0.08732 -0.98553 D31 2.38117 -0.00524 0.00000 -0.10146 -0.10096 2.28020 D32 -1.86895 -0.00052 0.00000 -0.02884 -0.02984 -1.89878 D33 0.17895 0.00013 0.00000 -0.03854 -0.03774 0.14121 D34 2.95273 -0.00020 0.00000 -0.03365 -0.03428 2.91845 D35 -0.00887 0.00005 0.00000 -0.03712 -0.03738 -0.04624 D36 -0.61416 0.00001 0.00000 0.00111 0.00129 -0.61288 D37 2.70743 0.00027 0.00000 -0.00237 -0.00181 2.70562 D38 1.17508 -0.00111 0.00000 -0.01392 -0.01496 1.16013 D39 -1.78651 -0.00086 0.00000 -0.01740 -0.01805 -1.80456 D40 1.20410 -0.00109 0.00000 -0.05247 -0.05300 1.15110 D41 -1.75750 -0.00084 0.00000 -0.05595 -0.05609 -1.81359 D42 2.96184 -0.00005 0.00000 0.04944 0.04900 3.01085 D43 -1.29374 -0.00030 0.00000 0.04848 0.04826 -1.24548 D44 0.77994 0.00081 0.00000 0.04781 0.04773 0.82766 D45 -0.59416 0.00013 0.00000 0.09204 0.09167 -0.50248 D46 1.43345 -0.00012 0.00000 0.09108 0.09093 1.52438 D47 -2.77606 0.00098 0.00000 0.09041 0.09040 -2.68567 D48 1.19618 -0.00034 0.00000 0.04797 0.04773 1.24391 D49 -3.05940 -0.00058 0.00000 0.04701 0.04698 -3.01241 D50 -0.98572 0.00052 0.00000 0.04633 0.04645 -0.93927 D51 0.77403 -0.00026 0.00000 0.06661 0.06660 0.84063 D52 2.80164 -0.00051 0.00000 0.06565 0.06585 2.86749 D53 -1.40787 0.00059 0.00000 0.06498 0.06532 -1.34255 D54 -0.95318 -0.00099 0.00000 0.05405 0.05333 -0.89985 D55 0.98886 -0.00036 0.00000 0.05284 0.05274 1.04161 D56 -3.06485 -0.00064 0.00000 0.03018 0.02977 -3.03508 D57 -1.12281 -0.00001 0.00000 0.02898 0.02918 -1.09363 D58 1.14428 0.00016 0.00000 0.05102 0.05018 1.19446 D59 3.08632 0.00079 0.00000 0.04981 0.04959 3.13591 D60 -0.29515 0.00100 0.00000 -0.04238 -0.04358 -0.33873 D61 1.82752 0.00025 0.00000 -0.03230 -0.03345 1.79407 D62 -2.41108 0.00058 0.00000 -0.04220 -0.04291 -2.45399 D63 -2.47845 0.00102 0.00000 -0.04461 -0.04497 -2.52342 D64 -0.35577 0.00027 0.00000 -0.03453 -0.03484 -0.39061 D65 1.68881 0.00061 0.00000 -0.04443 -0.04430 1.64451 D66 1.76154 0.00113 0.00000 -0.04493 -0.04550 1.71604 D67 -2.39897 0.00038 0.00000 -0.03485 -0.03538 -2.43434 D68 -0.35439 0.00071 0.00000 -0.04474 -0.04483 -0.39922 D69 0.35363 0.00044 0.00000 -0.08096 -0.07835 0.27527 D70 -1.80658 0.00147 0.00000 -0.08340 -0.08092 -1.88751 D71 2.40428 0.00062 0.00000 -0.08520 -0.08316 2.32112 D72 -0.24664 -0.00066 0.00000 0.05217 0.05134 -0.19530 D73 0.63281 0.00000 0.00000 0.11226 0.10924 0.74204 D74 1.93915 0.00053 0.00000 0.07056 0.07008 2.00923 D75 -0.00758 0.00046 0.00000 0.03096 0.03114 0.02356 D76 -2.66738 0.00003 0.00000 0.08426 0.08366 -2.58373 D77 -1.20594 0.00007 0.00000 0.08840 0.08805 -1.11789 D78 3.13051 -0.00001 0.00000 0.04880 0.04911 -3.10356 D79 0.47071 -0.00044 0.00000 0.10209 0.10162 0.57233 D80 0.01023 -0.00019 0.00000 -0.03366 -0.03408 -0.02386 D81 -3.12860 0.00018 0.00000 -0.04774 -0.04837 3.10621 D82 -0.07623 -0.00100 0.00000 -0.08225 -0.08266 -0.15889 D83 -1.92202 -0.00021 0.00000 -0.05499 -0.05591 -1.97793 D84 1.64654 0.00006 0.00000 -0.09952 -0.10033 1.54620 D85 1.84775 -0.00131 0.00000 -0.04291 -0.04240 1.80535 D86 0.00196 -0.00052 0.00000 -0.01565 -0.01565 -0.01369 D87 -2.71267 -0.00025 0.00000 -0.06018 -0.06007 -2.77274 D88 -1.83115 -0.00003 0.00000 -0.09509 -0.09376 -1.92490 D89 2.60625 0.00076 0.00000 -0.06783 -0.06701 2.53924 D90 -0.10838 0.00104 0.00000 -0.11236 -0.11143 -0.21981 D91 -2.63301 0.00007 0.00000 -0.09121 -0.09037 -2.72338 D92 1.10079 -0.00087 0.00000 -0.03057 -0.03057 1.07022 D93 -1.95165 -0.00098 0.00000 0.01410 0.01490 -1.93675 D94 1.18647 -0.00055 0.00000 0.02759 0.02808 1.21455 D95 0.00424 0.00043 0.00000 -0.00442 -0.00456 -0.00032 D96 -3.14082 0.00087 0.00000 0.00906 0.00862 -3.13220 D97 2.75589 -0.00030 0.00000 0.02743 0.02818 2.78407 D98 -0.38917 0.00013 0.00000 0.04092 0.04136 -0.34781 D99 -0.00898 -0.00014 0.00000 0.02382 0.02418 0.01520 D100 3.13536 -0.00048 0.00000 0.01314 0.01377 -3.13406 Item Value Threshold Converged? Maximum Force 0.011146 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.277881 0.001800 NO RMS Displacement 0.049293 0.001200 NO Predicted change in Energy=-3.196753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080402 -1.525585 0.004975 2 6 0 -1.768605 -1.755137 0.498914 3 6 0 -2.758389 0.771333 0.414492 4 6 0 -3.560596 -0.216868 -0.085714 5 1 0 -3.610257 -2.369242 -0.464692 6 1 0 -4.461628 -0.015418 -0.684797 7 1 0 -2.959827 1.833093 0.199477 8 1 0 -1.331361 -2.767935 0.460100 9 6 0 -1.936388 0.481351 1.626703 10 1 0 -1.232322 1.324164 1.845177 11 1 0 -2.654201 0.418597 2.494431 12 6 0 -1.186531 -0.838864 1.528602 13 1 0 -0.107795 -0.637298 1.289396 14 1 0 -1.199536 -1.364074 2.521726 15 6 0 -1.387282 -1.383889 -2.340096 16 6 0 -0.776394 -0.815503 -1.099547 17 6 0 -1.133960 0.546626 -1.072717 18 6 0 -1.938334 0.824419 -2.288068 19 8 0 -2.059995 -0.364346 -3.036220 20 1 0 0.163150 -1.248608 -0.731643 21 1 0 -0.635884 1.344690 -0.524536 22 8 0 -1.429757 -2.497222 -2.838682 23 8 0 -2.479577 1.812994 -2.755054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420381 0.000000 3 C 2.355256 2.714747 0.000000 4 C 1.396980 2.432961 1.367583 0.000000 5 H 1.101404 2.167336 3.370735 2.186048 0.000000 6 H 2.159670 3.417626 2.174497 1.100609 2.512720 7 H 3.366465 3.792633 1.101881 2.155132 4.303928 8 H 2.193107 1.103834 3.816401 3.431523 2.491499 9 C 2.822509 2.510366 1.493061 2.461287 3.911732 10 H 3.863006 3.403252 2.163646 3.394699 4.962995 11 H 3.187300 3.080826 2.112208 2.807582 4.176421 12 C 2.525821 1.496203 2.510919 2.937530 3.491379 13 H 3.357854 2.152375 3.126555 3.740258 4.282954 14 H 3.146073 2.137414 3.380891 3.699923 3.967446 15 C 2.895875 2.888461 3.756683 3.341776 3.070778 16 C 2.651912 2.102967 2.956124 3.022913 3.293619 17 C 3.040414 2.858481 2.213832 2.728674 3.873503 18 C 3.476332 3.801340 2.824737 2.926837 4.039740 19 O 3.411535 3.810037 3.699315 3.313463 3.610495 20 H 3.337657 2.345744 3.732181 3.917652 3.945336 21 H 3.807168 3.455348 2.390719 3.344393 4.758546 22 O 3.428570 3.435848 4.799151 4.161649 3.225955 23 O 4.373198 4.881122 3.347957 3.523396 4.900540 6 7 8 9 10 6 H 0.000000 7 H 2.540539 0.000000 8 H 4.322697 4.887667 0.000000 9 C 3.459284 2.216215 3.504979 0.000000 10 H 4.315515 2.439592 4.321288 1.119721 0.000000 11 H 3.682750 2.713120 4.005296 1.127895 1.806467 12 C 4.037754 3.471384 2.209975 1.521472 2.186552 13 H 4.820792 3.927447 2.593157 2.170001 2.328258 14 H 4.768847 4.325892 2.497700 2.179360 2.772259 15 C 3.750243 4.389908 3.124069 4.417706 4.987391 16 C 3.793824 3.670136 2.559781 3.234169 3.668439 17 C 3.397021 2.570460 3.657159 2.816916 3.021315 18 C 3.105289 2.872064 4.563535 3.929775 4.222785 19 O 3.379168 4.013498 4.304928 4.740604 5.231075 20 H 4.786598 4.485181 2.441755 3.600362 3.899551 21 H 4.063483 2.482628 4.285660 2.657911 2.443706 22 O 4.471108 5.506645 3.311333 5.391496 6.048182 23 O 3.399645 2.993376 5.713189 4.611737 4.791318 11 12 13 14 15 11 H 0.000000 12 C 2.160577 0.000000 13 H 3.008523 1.123174 0.000000 14 H 2.301024 1.123526 1.799650 0.000000 15 C 5.312879 3.912055 3.920165 4.865485 0.000000 16 C 4.238613 2.660061 2.487133 3.686949 1.495061 17 C 3.879700 2.947746 2.834479 4.071252 2.323211 18 C 4.852778 4.230684 4.276183 5.335676 2.276617 19 O 5.617310 4.671799 4.753582 5.712320 1.405916 20 H 4.596150 2.664251 2.128781 3.529115 2.238138 21 H 3.747721 3.047375 2.738156 4.115193 3.362439 22 O 6.200270 4.677870 4.716771 5.483702 1.220616 23 O 5.434329 5.201349 5.290261 6.291000 3.403727 16 17 18 19 20 16 C 0.000000 17 C 1.408535 0.000000 18 C 2.334958 1.483666 0.000000 19 O 2.366828 2.354305 1.409856 0.000000 20 H 1.098033 2.240913 3.337085 3.321953 0.000000 21 H 2.239824 1.088801 2.253243 3.355212 2.721496 22 O 2.505923 3.531450 3.405161 2.232797 2.921643 23 O 3.542673 2.498926 1.219960 2.235154 4.522346 21 22 23 21 H 0.000000 22 O 4.554754 0.000000 23 O 2.931506 4.437012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894980 -0.812517 1.367713 2 6 0 1.336411 -1.390736 0.147760 3 6 0 1.291788 1.309375 0.425720 4 6 0 0.823653 0.577936 1.482191 5 1 0 0.446573 -1.478071 2.122071 6 1 0 0.260849 1.020079 2.318313 7 1 0 1.085124 2.388528 0.342900 8 1 0 1.280094 -2.483207 0.000159 9 6 0 2.470360 0.796502 -0.333992 10 1 0 2.660856 1.417251 -1.246218 11 1 0 3.365890 0.919134 0.340643 12 6 0 2.342338 -0.675290 -0.697741 13 1 0 2.060529 -0.767779 -1.781046 14 1 0 3.335104 -1.188495 -0.582214 15 6 0 -1.515434 -1.104632 -0.210470 16 6 0 -0.300017 -0.734321 -0.998404 17 6 0 -0.258777 0.673432 -1.020784 18 6 0 -1.441188 1.169869 -0.274649 19 8 0 -2.184126 0.065426 0.190048 20 1 0 0.030222 -1.407448 -1.800599 21 1 0 0.269337 1.302737 -1.735318 22 8 0 -2.012134 -2.160344 0.148229 23 8 0 -1.886147 2.272364 -0.001121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646410 0.8515802 0.6482156 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 468.5403967004 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.011140 -0.000211 -0.006991 Ang= -1.51 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) = -0.468470813225E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 6 0.022753814 -0.015280289 0.006613791 2 6 -0.023559035 0.009641183 -0.005658435 3 6 0.014368240 0.025240022 0.010235875 4 6 -0.010807136 -0.025000672 -0.010075345 5 1 -0.001858280 0.001932660 0.000243151 6 1 -0.000341712 0.001951928 0.000539737 7 1 -0.001006207 0.000750205 0.000551254 8 1 -0.001372651 0.001920167 -0.002281305 9 6 -0.000516187 -0.001347288 0.000341076 10 1 0.001133944 -0.000637835 -0.001094558 11 1 0.000680270 0.001502101 0.000342541 12 6 -0.001044295 -0.000655444 -0.001627672 13 1 0.000953952 -0.000640045 0.001852717 14 1 -0.001326912 0.000832993 0.000554160 15 6 -0.001770763 -0.002755004 0.000732763 16 6 0.004119744 -0.001154635 -0.004276379 17 6 -0.003226178 0.000477622 0.004444377 18 6 0.001739287 -0.000758627 0.001266134 19 8 -0.000867046 -0.000402111 -0.000316602 20 1 -0.001073171 0.001411409 -0.000253756 21 1 0.002816559 0.001071970 -0.000684385 22 8 0.001084613 0.000401018 -0.000535251 23 8 -0.000880850 0.001498671 -0.000913886 ------------------------------------------------------------------- Cartesian Forces: Max 0.025240022 RMS 0.007033061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024165617 RMS 0.002730858 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11523 -0.01297 0.00199 0.00608 0.00711 Eigenvalues --- 0.00849 0.00937 0.01038 0.01259 0.01446 Eigenvalues --- 0.01601 0.01631 0.01948 0.02157 0.02226 Eigenvalues --- 0.02521 0.02826 0.02893 0.03072 0.03229 Eigenvalues --- 0.03333 0.03448 0.03602 0.03664 0.03758 Eigenvalues --- 0.04121 0.04371 0.04685 0.05079 0.05375 Eigenvalues --- 0.06396 0.06760 0.06946 0.07568 0.09679 Eigenvalues --- 0.11640 0.12246 0.13958 0.14423 0.20138 Eigenvalues --- 0.23977 0.25968 0.27401 0.27954 0.30454 Eigenvalues --- 0.31133 0.31486 0.32217 0.32282 0.32447 Eigenvalues --- 0.32464 0.33657 0.33931 0.35779 0.36582 Eigenvalues --- 0.37779 0.42177 0.46438 0.51675 0.55206 Eigenvalues --- 0.74319 0.91882 1.01990 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D87 1 -0.55144 -0.48901 0.19816 -0.19579 0.17148 D88 R12 D98 D97 R23 1 -0.16241 -0.16030 -0.15496 -0.15450 0.14143 RFO step: Lambda0=5.484023126D-06 Lambda=-1.51330634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.05452273 RMS(Int)= 0.00203922 Iteration 2 RMS(Cart)= 0.00230630 RMS(Int)= 0.00080853 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00080852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68413 -0.02009 0.00000 -0.10132 -0.10179 2.58234 R2 2.63991 0.00127 0.00000 0.00847 0.00812 2.64803 R3 2.08135 -0.00069 0.00000 0.00234 0.00234 2.08370 R4 2.08594 -0.00223 0.00000 -0.00147 -0.00147 2.08448 R5 2.82741 0.00334 0.00000 0.01467 0.01414 2.84155 R6 3.97403 0.00123 0.00000 -0.00302 -0.00353 3.97050 R7 4.43281 0.00202 0.00000 0.00564 0.00496 4.43778 R8 2.58436 0.02417 0.00000 0.11425 0.11440 2.69876 R9 2.08225 0.00080 0.00000 -0.00677 -0.00677 2.07548 R10 2.82148 -0.00254 0.00000 -0.01047 -0.01007 2.81140 R11 4.18354 -0.00149 0.00000 0.01273 0.01227 4.19580 R12 4.51780 -0.00042 0.00000 0.05264 0.05372 4.57152 R13 2.07985 0.00034 0.00000 -0.00206 -0.00206 2.07779 R14 2.11597 0.00002 0.00000 0.00130 0.00130 2.11727 R15 2.13141 -0.00025 0.00000 -0.00044 -0.00044 2.13097 R16 2.87517 -0.00107 0.00000 0.00020 -0.00061 2.87456 R17 2.12249 0.00015 0.00000 -0.00121 -0.00142 2.12107 R18 2.12316 0.00012 0.00000 0.00093 0.00093 2.12409 R19 4.02281 -0.00027 0.00000 0.13452 0.13434 4.15716 R20 2.82526 0.00039 0.00000 -0.00150 -0.00160 2.82365 R21 2.65680 0.00062 0.00000 0.00426 0.00440 2.66120 R22 2.30663 -0.00018 0.00000 -0.00534 -0.00534 2.30129 R23 2.66174 0.00141 0.00000 -0.00501 -0.00429 2.65745 R24 2.07498 -0.00257 0.00000 -0.00647 -0.00509 2.06990 R25 2.80372 0.00006 0.00000 -0.00183 -0.00185 2.80187 R26 2.05754 0.00232 0.00000 0.00755 0.00869 2.06622 R27 2.66424 0.00161 0.00000 0.00423 0.00443 2.66867 R28 2.30539 0.00196 0.00000 0.00240 0.00240 2.30779 A1 2.08454 0.00129 0.00000 -0.01317 -0.01447 2.07006 A2 2.05872 0.00193 0.00000 0.06620 0.06703 2.12575 A3 2.12297 -0.00315 0.00000 -0.05115 -0.05080 2.07217 A4 2.09658 -0.00416 0.00000 -0.01568 -0.01584 2.08073 A5 2.09398 0.00385 0.00000 0.01725 0.01726 2.11124 A6 1.67017 0.00267 0.00000 0.00255 0.00365 1.67382 A7 2.14508 0.00141 0.00000 -0.00902 -0.00937 2.13571 A8 2.01749 0.00018 0.00000 -0.00672 -0.00655 2.01095 A9 1.76842 -0.00046 0.00000 0.01424 0.01438 1.78280 A10 1.42374 0.00026 0.00000 -0.00816 -0.00768 1.41606 A11 1.63676 -0.00170 0.00000 -0.00291 -0.00429 1.63247 A12 1.47908 -0.00148 0.00000 0.02670 0.02590 1.50497 A13 2.11492 0.00314 0.00000 0.03554 0.03548 2.15040 A14 2.07095 -0.00385 0.00000 -0.05739 -0.05724 2.01371 A15 1.68239 -0.00290 0.00000 -0.01513 -0.01525 1.66714 A16 2.15365 -0.00230 0.00000 -0.01977 -0.02585 2.12780 A17 2.03334 0.00099 0.00000 0.03094 0.03064 2.06398 A18 1.67183 0.00018 0.00000 0.00296 0.00361 1.67544 A19 1.42484 0.00016 0.00000 0.05073 0.05195 1.47679 A20 1.69283 0.00214 0.00000 -0.01121 -0.01299 1.67984 A21 1.44718 0.00189 0.00000 -0.04315 -0.04370 1.40348 A22 2.03931 -0.00182 0.00000 0.03119 0.03081 2.07012 A23 2.08084 0.00275 0.00000 0.05513 0.05537 2.13621 A24 2.14963 -0.00099 0.00000 -0.08538 -0.08536 2.06428 A25 1.93735 0.00002 0.00000 0.00468 0.00459 1.94194 A26 1.85985 0.00137 0.00000 0.00655 0.00680 1.86666 A27 1.96873 -0.00206 0.00000 -0.00787 -0.00816 1.96057 A28 1.86705 -0.00039 0.00000 -0.00395 -0.00402 1.86303 A29 1.93458 0.00130 0.00000 -0.00335 -0.00336 1.93122 A30 1.89124 -0.00017 0.00000 0.00455 0.00479 1.89603 A31 1.96495 0.00249 0.00000 0.01735 0.01761 1.98257 A32 1.91450 0.00073 0.00000 0.02082 0.02148 1.93598 A33 1.89394 -0.00100 0.00000 -0.01027 -0.01078 1.88315 A34 1.90854 -0.00198 0.00000 -0.02480 -0.02635 1.88219 A35 1.92083 -0.00072 0.00000 -0.00169 -0.00113 1.91971 A36 1.85799 0.00038 0.00000 -0.00218 -0.00169 1.85630 A37 1.84720 -0.00015 0.00000 -0.02713 -0.02843 1.81878 A38 1.90780 -0.00124 0.00000 -0.00787 -0.00809 1.89971 A39 2.34607 0.00058 0.00000 0.00333 0.00342 2.34950 A40 2.02923 0.00066 0.00000 0.00441 0.00449 2.03372 A41 1.84216 -0.00226 0.00000 0.01191 0.01333 1.85549 A42 1.87323 0.00053 0.00000 -0.00903 -0.01073 1.86250 A43 1.85431 0.00164 0.00000 0.00783 0.00763 1.86194 A44 2.06882 -0.00014 0.00000 0.00705 0.00617 2.07499 A45 2.20468 -0.00140 0.00000 -0.02009 -0.01867 2.18601 A46 1.87258 -0.00033 0.00000 0.01286 0.01231 1.88489 A47 1.70467 0.00132 0.00000 -0.03670 -0.03617 1.66850 A48 1.87873 -0.00129 0.00000 -0.00193 -0.00209 1.87664 A49 2.21716 0.00020 0.00000 -0.03531 -0.03490 2.18227 A50 2.12139 0.00080 0.00000 0.03871 0.03863 2.16002 A51 1.90033 0.00045 0.00000 -0.00134 -0.00147 1.89886 A52 2.35437 -0.00001 0.00000 0.00190 0.00194 2.35631 A53 2.02845 -0.00043 0.00000 -0.00064 -0.00059 2.02786 A54 1.88328 0.00045 0.00000 0.00244 0.00249 1.88576 A55 0.99935 0.00082 0.00000 -0.00437 -0.00458 0.99477 A56 1.66687 0.00022 0.00000 -0.06357 -0.06499 1.60188 D1 -3.01020 0.00030 0.00000 -0.02282 -0.02237 -3.03257 D2 0.55582 0.00059 0.00000 -0.00742 -0.00717 0.54865 D3 -1.14937 0.00030 0.00000 -0.00862 -0.00750 -1.15686 D4 -1.26484 -0.00152 0.00000 -0.05236 -0.05101 -1.31585 D5 -0.06212 0.00035 0.00000 -0.01791 -0.01774 -0.07986 D6 -2.77929 0.00064 0.00000 -0.00251 -0.00254 -2.78183 D7 1.79871 0.00035 0.00000 -0.00371 -0.00286 1.79585 D8 1.68323 -0.00146 0.00000 -0.04745 -0.04637 1.63686 D9 -0.08780 0.00021 0.00000 -0.00390 -0.00338 -0.09118 D10 2.88418 -0.00032 0.00000 -0.00672 -0.00659 2.87759 D11 -3.02853 -0.00045 0.00000 -0.02257 -0.02125 -3.04978 D12 -0.05654 -0.00098 0.00000 -0.02539 -0.02446 -0.08100 D13 -0.29669 -0.00240 0.00000 0.02134 0.02094 -0.27575 D14 -2.42613 -0.00209 0.00000 0.02638 0.02696 -2.39917 D15 1.83385 -0.00238 0.00000 0.02337 0.02341 1.85726 D16 -3.03229 -0.00104 0.00000 0.03852 0.03805 -2.99425 D17 1.12145 -0.00073 0.00000 0.04356 0.04407 1.16552 D18 -0.90176 -0.00102 0.00000 0.04055 0.04052 -0.86124 D19 1.42760 0.00031 0.00000 0.02527 0.02533 1.45292 D20 -0.70184 0.00062 0.00000 0.03031 0.03135 -0.67050 D21 -2.72505 0.00033 0.00000 0.02731 0.02780 -2.69725 D22 1.88881 -0.00054 0.00000 0.03280 0.03250 1.92131 D23 -0.24062 -0.00023 0.00000 0.03784 0.03852 -0.20211 D24 -2.26383 -0.00052 0.00000 0.03483 0.03497 -2.22886 D25 -0.85225 0.00338 0.00000 0.09247 0.09261 -0.75964 D26 1.12023 0.00444 0.00000 0.10287 0.10261 1.22284 D27 1.28229 -0.00029 0.00000 0.08027 0.08066 1.36295 D28 -3.02842 0.00076 0.00000 0.09068 0.09066 -2.93775 D29 -2.95800 -0.00062 0.00000 0.07508 0.07528 -2.88272 D30 -0.98553 0.00043 0.00000 0.08548 0.08529 -0.90024 D31 2.28020 0.00415 0.00000 0.00998 0.00984 2.29004 D32 -1.89878 -0.00042 0.00000 -0.01629 -0.01602 -1.91480 D33 0.14121 0.00004 0.00000 -0.02742 -0.02689 0.11432 D34 2.91845 -0.00089 0.00000 -0.02874 -0.03014 2.88831 D35 -0.04624 -0.00073 0.00000 -0.04129 -0.04142 -0.08766 D36 -0.61288 0.00010 0.00000 0.00405 0.00212 -0.61075 D37 2.70562 0.00026 0.00000 -0.00850 -0.00916 2.69646 D38 1.16013 0.00002 0.00000 -0.03076 -0.03244 1.12769 D39 -1.80456 0.00019 0.00000 -0.04331 -0.04372 -1.84829 D40 1.15110 -0.00188 0.00000 -0.11376 -0.11271 1.03839 D41 -1.81359 -0.00172 0.00000 -0.12631 -0.12399 -1.93758 D42 3.01085 -0.00294 0.00000 -0.00276 -0.00230 3.00854 D43 -1.24548 -0.00261 0.00000 -0.00127 -0.00076 -1.24623 D44 0.82766 -0.00312 0.00000 0.00404 0.00480 0.83246 D45 -0.50248 -0.00146 0.00000 0.03073 0.03062 -0.47186 D46 1.52438 -0.00113 0.00000 0.03222 0.03217 1.55655 D47 -2.68567 -0.00163 0.00000 0.03753 0.03772 -2.64794 D48 1.24391 0.00008 0.00000 0.03477 0.03412 1.27803 D49 -3.01241 0.00041 0.00000 0.03625 0.03567 -2.97675 D50 -0.93927 -0.00009 0.00000 0.04156 0.04122 -0.89805 D51 0.84063 -0.00050 0.00000 0.05789 0.05811 0.89874 D52 2.86749 -0.00017 0.00000 0.05938 0.05966 2.92715 D53 -1.34255 -0.00067 0.00000 0.06469 0.06521 -1.27734 D54 -0.89985 0.00368 0.00000 0.12418 0.12402 -0.77583 D55 1.04161 0.00270 0.00000 0.11133 0.11088 1.15248 D56 -3.03508 0.00098 0.00000 0.09009 0.08994 -2.94514 D57 -1.09363 0.00001 0.00000 0.07724 0.07679 -1.01683 D58 1.19446 -0.00045 0.00000 0.05987 0.06026 1.25472 D59 3.13591 -0.00142 0.00000 0.04702 0.04712 -3.10016 D60 -0.33873 -0.00105 0.00000 -0.05648 -0.05670 -0.39544 D61 1.79407 0.00015 0.00000 -0.03583 -0.03640 1.75767 D62 -2.45399 -0.00096 0.00000 -0.05393 -0.05408 -2.50808 D63 -2.52342 -0.00053 0.00000 -0.05407 -0.05399 -2.57741 D64 -0.39061 0.00068 0.00000 -0.03341 -0.03369 -0.42430 D65 1.64451 -0.00043 0.00000 -0.05151 -0.05137 1.59314 D66 1.71604 -0.00069 0.00000 -0.05010 -0.05007 1.66597 D67 -2.43434 0.00052 0.00000 -0.02945 -0.02976 -2.46410 D68 -0.39922 -0.00059 0.00000 -0.04755 -0.04745 -0.44667 D69 0.27527 0.00036 0.00000 -0.05412 -0.05288 0.22240 D70 -1.88751 -0.00192 0.00000 -0.07311 -0.07130 -1.95881 D71 2.32112 -0.00024 0.00000 -0.05671 -0.05545 2.26568 D72 -0.19530 -0.00024 0.00000 0.03805 0.03734 -0.15796 D73 0.74204 -0.00026 0.00000 0.08566 0.08417 0.82621 D74 2.00923 0.00015 0.00000 0.03367 0.03275 2.04198 D75 0.02356 -0.00016 0.00000 0.03522 0.03555 0.05912 D76 -2.58373 0.00011 0.00000 0.05018 0.04948 -2.53425 D77 -1.11789 -0.00038 0.00000 0.04490 0.04428 -1.07361 D78 -3.10356 -0.00069 0.00000 0.04645 0.04708 -3.05648 D79 0.57233 -0.00042 0.00000 0.06141 0.06101 0.63334 D80 -0.02386 0.00030 0.00000 -0.02772 -0.02800 -0.05186 D81 3.10621 0.00073 0.00000 -0.03666 -0.03716 3.06905 D82 -0.15889 0.00238 0.00000 -0.07791 -0.07864 -0.23754 D83 -1.97793 0.00156 0.00000 -0.04112 -0.04211 -2.02004 D84 1.54620 0.00222 0.00000 -0.05558 -0.05678 1.48942 D85 1.80535 0.00080 0.00000 -0.06478 -0.06480 1.74055 D86 -0.01369 -0.00003 0.00000 -0.02800 -0.02827 -0.04196 D87 -2.77274 0.00063 0.00000 -0.04245 -0.04294 -2.81568 D88 -1.92490 0.00112 0.00000 -0.06924 -0.06904 -1.99395 D89 2.53924 0.00030 0.00000 -0.03245 -0.03251 2.50673 D90 -0.21981 0.00096 0.00000 -0.04691 -0.04718 -0.26699 D91 -2.72338 0.00126 0.00000 -0.05734 -0.05742 -2.78081 D92 1.07022 0.00047 0.00000 -0.05106 -0.05171 1.01852 D93 -1.93675 0.00038 0.00000 0.01312 0.01317 -1.92358 D94 1.21455 0.00033 0.00000 0.02408 0.02409 1.23864 D95 -0.00032 0.00019 0.00000 0.01214 0.01204 0.01172 D96 -3.13220 0.00015 0.00000 0.02310 0.02296 -3.10924 D97 2.78407 -0.00054 0.00000 0.00673 0.00719 2.79126 D98 -0.34781 -0.00059 0.00000 0.01770 0.01811 -0.32970 D99 0.01520 -0.00029 0.00000 0.01025 0.01055 0.02575 D100 -3.13406 -0.00025 0.00000 0.00160 0.00196 -3.13210 Item Value Threshold Converged? Maximum Force 0.024166 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.296584 0.001800 NO RMS Displacement 0.054521 0.001200 NO Predicted change in Energy=-7.653845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028505 -1.603778 0.022546 2 6 0 -1.760248 -1.760892 0.506494 3 6 0 -2.767358 0.787022 0.390594 4 6 0 -3.543934 -0.306511 -0.099968 5 1 0 -3.584257 -2.440075 -0.433054 6 1 0 -4.440576 -0.082709 -0.695691 7 1 0 -2.975867 1.834868 0.136040 8 1 0 -1.306037 -2.766085 0.510180 9 6 0 -1.970698 0.504720 1.614923 10 1 0 -1.286525 1.357425 1.860121 11 1 0 -2.701073 0.418077 2.469712 12 6 0 -1.189737 -0.796359 1.509121 13 1 0 -0.126254 -0.539678 1.258215 14 1 0 -1.163921 -1.311351 2.507886 15 6 0 -1.456483 -1.369501 -2.351018 16 6 0 -0.793765 -0.844968 -1.118807 17 6 0 -1.097698 0.526312 -1.049580 18 6 0 -1.891013 0.869128 -2.254355 19 8 0 -2.070551 -0.298367 -3.028329 20 1 0 0.144956 -1.301915 -0.787483 21 1 0 -0.550271 1.261236 -0.453151 22 8 0 -1.586703 -2.473522 -2.848203 23 8 0 -2.379357 1.894202 -2.703966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366516 0.000000 3 C 2.433019 2.742183 0.000000 4 C 1.401278 2.380033 1.428123 0.000000 5 H 1.102644 2.161260 3.429267 2.159784 0.000000 6 H 2.196238 3.383150 2.176260 1.099518 2.521793 7 H 3.440921 3.813719 1.098297 2.227982 4.355358 8 H 2.134395 1.103057 3.843739 3.380824 2.487219 9 C 2.846118 2.530988 1.487731 2.464553 3.933141 10 H 3.896139 3.432290 2.162807 3.421480 4.995921 11 H 3.191196 3.080143 2.112639 2.799768 4.168344 12 C 2.498579 1.503684 2.499417 2.893331 3.493933 13 H 3.329001 2.174025 3.080314 3.685047 4.292980 14 H 3.120754 2.136180 3.384835 3.670841 3.972552 15 C 2.856561 2.900144 3.726315 3.248788 3.058126 16 C 2.621553 2.101097 2.972667 2.981845 3.286558 17 C 3.068347 2.844581 2.220324 2.753076 3.919507 18 C 3.548722 3.815284 2.787558 2.958996 4.139449 19 O 3.453926 3.837999 3.654127 3.278143 3.689671 20 H 3.289091 2.348370 3.772678 3.882192 3.915106 21 H 3.817884 3.393851 2.419145 3.397733 4.785935 22 O 3.328129 3.433941 4.744987 4.009923 3.134372 23 O 4.482312 4.904085 3.309485 3.602801 5.039323 6 7 8 9 10 6 H 0.000000 7 H 2.552303 0.000000 8 H 4.298834 4.908878 0.000000 9 C 3.432828 2.228621 3.515736 0.000000 10 H 4.307459 2.460546 4.338900 1.120410 0.000000 11 H 3.646428 2.743872 3.990586 1.127660 1.804140 12 C 3.992299 3.463953 2.211612 1.521152 2.184343 13 H 4.758146 3.875312 2.628370 2.149415 2.303806 14 H 4.744359 4.336762 2.475334 2.178621 2.748999 15 C 3.647020 4.331509 3.187402 4.416538 5.019831 16 C 3.749573 3.676647 2.570352 3.268044 3.737293 17 C 3.416282 2.577893 3.649128 2.803957 3.031957 18 C 3.136192 2.797061 4.604305 3.887217 4.187213 19 O 3.332376 3.922183 4.381228 4.713248 5.220468 20 H 4.745735 4.520159 2.435796 3.675797 4.016346 21 H 4.123044 2.561194 4.209336 2.620469 2.429516 22 O 4.300452 5.421965 3.382766 5.379300 6.077382 23 O 3.491413 2.902581 5.762033 4.555267 4.723695 11 12 13 14 15 11 H 0.000000 12 C 2.163730 0.000000 13 H 3.002451 1.122424 0.000000 14 H 2.314134 1.124018 1.798308 0.000000 15 C 5.289979 3.911562 3.935057 4.868051 0.000000 16 C 4.255652 2.658037 2.487771 3.675245 1.494214 17 C 3.868843 2.881819 2.721389 4.004617 2.327354 18 C 4.814193 4.174852 4.175795 5.287920 2.282459 19 O 5.580260 4.648900 4.713065 5.700683 1.408246 20 H 4.654844 2.703957 2.199873 3.545801 2.239155 21 H 3.725586 2.914297 2.520289 3.970203 3.368070 22 O 6.154948 4.685800 4.768158 5.497006 1.217789 23 O 5.389748 5.138522 5.167119 6.238289 3.409989 16 17 18 19 20 16 C 0.000000 17 C 1.406264 0.000000 18 C 2.330568 1.482685 0.000000 19 O 2.361192 2.354142 1.412202 0.000000 20 H 1.095341 2.226050 3.318179 3.307108 0.000000 21 H 2.222270 1.093397 2.279402 3.372707 2.676726 22 O 2.504346 3.531738 3.408602 2.235587 2.935621 23 O 3.539757 2.500152 1.221231 2.237841 4.501136 21 22 23 21 H 0.000000 22 O 4.556191 0.000000 23 O 2.968563 4.441409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923485 -0.987058 1.270376 2 6 0 1.366948 -1.388566 0.041760 3 6 0 1.239949 1.307548 0.525918 4 6 0 0.795456 0.385517 1.521821 5 1 0 0.501886 -1.700656 1.997601 6 1 0 0.226539 0.777130 2.377340 7 1 0 0.974020 2.373151 0.531198 8 1 0 1.373118 -2.464012 -0.203422 9 6 0 2.441436 0.885245 -0.243128 10 1 0 2.648150 1.587084 -1.091662 11 1 0 3.321859 0.955006 0.458020 12 6 0 2.332396 -0.546415 -0.745486 13 1 0 2.041120 -0.509490 -1.828829 14 1 0 3.338708 -1.045533 -0.705069 15 6 0 -1.505710 -1.096077 -0.228646 16 6 0 -0.306148 -0.700998 -1.027169 17 6 0 -0.251050 0.704004 -1.004604 18 6 0 -1.434186 1.185146 -0.251579 19 8 0 -2.180774 0.068647 0.184711 20 1 0 0.001281 -1.332273 -1.867854 21 1 0 0.313359 1.321430 -1.708696 22 8 0 -1.978510 -2.157251 0.136568 23 8 0 -1.885152 2.282114 0.039446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594177 0.8607143 0.6518247 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 468.9531794149 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 -0.027864 0.000226 -0.004994 Ang= -3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.442926510686E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034890860 0.014196644 -0.012985001 2 6 0.029358320 -0.001008285 0.018850144 3 6 -0.012874632 -0.036852037 -0.012467104 4 6 0.015286901 0.032712049 0.008649327 5 1 0.000852783 -0.000796714 0.000551062 6 1 -0.000233397 -0.003513199 0.000058059 7 1 -0.003704804 -0.001977239 -0.000141684 8 1 0.003110754 0.000426722 -0.001767679 9 6 -0.000781316 -0.000366532 0.001300697 10 1 0.001127389 -0.000611566 -0.000951971 11 1 0.000409898 0.001214907 0.000452941 12 6 0.000224488 -0.002140009 0.000560706 13 1 0.001646297 -0.003368497 -0.000129838 14 1 -0.001497972 0.000954114 0.000454439 15 6 -0.001640308 0.004673139 0.002595233 16 6 0.007000851 -0.002692411 -0.004702449 17 6 -0.004313216 0.002873062 0.005619829 18 6 0.002233451 0.000567111 -0.000638258 19 8 -0.001409273 0.000080537 0.000852343 20 1 0.000013202 -0.000842421 0.001004103 21 1 -0.000632471 0.001394637 -0.004104989 22 8 0.000854454 -0.003858943 -0.003468919 23 8 -0.000140538 -0.001065070 0.000409009 ------------------------------------------------------------------- Cartesian Forces: Max 0.036852037 RMS 0.009451589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031285998 RMS 0.003800082 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11501 -0.01406 0.00175 0.00579 0.00709 Eigenvalues --- 0.00861 0.00949 0.01023 0.01254 0.01449 Eigenvalues --- 0.01604 0.01625 0.01949 0.02163 0.02273 Eigenvalues --- 0.02547 0.02803 0.02888 0.03066 0.03210 Eigenvalues --- 0.03333 0.03445 0.03602 0.03643 0.03753 Eigenvalues --- 0.04306 0.04474 0.04782 0.05070 0.05352 Eigenvalues --- 0.06385 0.06786 0.07031 0.07567 0.09856 Eigenvalues --- 0.11690 0.12397 0.13943 0.14422 0.20102 Eigenvalues --- 0.23859 0.26944 0.27869 0.29930 0.30725 Eigenvalues --- 0.31341 0.31492 0.32215 0.32267 0.32423 Eigenvalues --- 0.32458 0.33611 0.35700 0.36505 0.37761 Eigenvalues --- 0.38551 0.42155 0.46400 0.51620 0.55198 Eigenvalues --- 0.74304 0.91884 1.02020 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 D87 1 0.55360 0.48717 0.19648 -0.19428 -0.16745 D88 D98 R12 D97 R23 1 0.16381 0.15797 0.15791 0.15774 -0.14156 RFO step: Lambda0=1.441171537D-06 Lambda=-1.52739109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05143243 RMS(Int)= 0.00188716 Iteration 2 RMS(Cart)= 0.00198659 RMS(Int)= 0.00079442 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00079442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58234 0.03039 0.00000 0.08884 0.08910 2.67144 R2 2.64803 -0.00487 0.00000 -0.00591 -0.00496 2.64307 R3 2.08370 -0.00005 0.00000 -0.00507 -0.00507 2.07862 R4 2.08448 0.00089 0.00000 -0.00313 -0.00313 2.08134 R5 2.84155 -0.00701 0.00000 -0.03952 -0.04038 2.80117 R6 3.97050 -0.00044 0.00000 0.00811 0.00606 3.97656 R7 4.43778 -0.00015 0.00000 0.02005 0.02099 4.45877 R8 2.69876 -0.03129 0.00000 -0.08308 -0.08252 2.61624 R9 2.07548 -0.00115 0.00000 0.00348 0.00348 2.07896 R10 2.81140 0.00454 0.00000 0.01610 0.01639 2.82779 R11 4.19580 0.00062 0.00000 0.01045 0.01087 4.20667 R12 4.57152 0.00144 0.00000 0.09119 0.09090 4.66242 R13 2.07779 -0.00056 0.00000 0.00182 0.00182 2.07961 R14 2.11727 0.00001 0.00000 -0.00077 -0.00077 2.11650 R15 2.13097 -0.00002 0.00000 -0.00147 -0.00147 2.12949 R16 2.87456 0.00004 0.00000 -0.00004 -0.00107 2.87349 R17 2.12107 0.00122 0.00000 0.00265 0.00242 2.12350 R18 2.12409 -0.00007 0.00000 0.00009 0.00009 2.12417 R19 4.15716 0.00056 0.00000 0.16045 0.16002 4.31718 R20 2.82365 0.00124 0.00000 0.00106 0.00078 2.82443 R21 2.66120 -0.00029 0.00000 -0.00224 -0.00228 2.65892 R22 2.30129 0.00482 0.00000 0.00665 0.00665 2.30793 R23 2.65745 0.00167 0.00000 0.00741 0.00772 2.66517 R24 2.06990 0.00181 0.00000 0.01038 0.01174 2.08163 R25 2.80187 -0.00108 0.00000 -0.00448 -0.00428 2.79759 R26 2.06622 -0.00347 0.00000 -0.00127 -0.00046 2.06577 R27 2.66867 -0.00095 0.00000 0.00304 0.00332 2.67199 R28 2.30779 -0.00099 0.00000 -0.00018 -0.00018 2.30761 A1 2.07006 -0.00308 0.00000 -0.02252 -0.02338 2.04668 A2 2.12575 0.00036 0.00000 0.00614 0.00656 2.13231 A3 2.07217 0.00276 0.00000 0.01640 0.01673 2.08891 A4 2.08073 0.00404 0.00000 -0.01631 -0.01688 2.06385 A5 2.11124 -0.00338 0.00000 0.01368 0.01390 2.12514 A6 1.67382 -0.00277 0.00000 -0.00902 -0.00945 1.66437 A7 2.13571 -0.00163 0.00000 -0.02337 -0.02588 2.10983 A8 2.01095 -0.00031 0.00000 0.00538 0.00587 2.01682 A9 1.78280 -0.00171 0.00000 -0.02641 -0.02651 1.75629 A10 1.41606 -0.00159 0.00000 -0.04588 -0.04586 1.37020 A11 1.63247 0.00345 0.00000 0.03059 0.03005 1.66253 A12 1.50497 0.00253 0.00000 0.06155 0.06155 1.56652 A13 2.15040 -0.00610 0.00000 -0.03406 -0.03365 2.11675 A14 2.01371 0.00568 0.00000 0.02747 0.02797 2.04168 A15 1.66714 0.00462 0.00000 0.03514 0.03536 1.70250 A16 2.12780 0.00422 0.00000 0.02111 0.02057 2.14838 A17 2.06398 -0.00025 0.00000 0.00569 0.00486 2.06884 A18 1.67544 0.00006 0.00000 -0.00356 -0.00244 1.67300 A19 1.47679 0.00005 0.00000 0.03504 0.03554 1.51233 A20 1.67984 -0.00289 0.00000 -0.03016 -0.03131 1.64854 A21 1.40348 -0.00203 0.00000 -0.05377 -0.05345 1.35004 A22 2.07012 0.00285 0.00000 -0.00615 -0.00660 2.06352 A23 2.13621 -0.00462 0.00000 -0.01848 -0.01851 2.11770 A24 2.06428 0.00201 0.00000 0.02855 0.02868 2.09295 A25 1.94194 0.00065 0.00000 0.00809 0.00848 1.95042 A26 1.86666 -0.00171 0.00000 0.00103 0.00088 1.86754 A27 1.96057 0.00215 0.00000 -0.01081 -0.01124 1.94933 A28 1.86303 0.00038 0.00000 -0.00099 -0.00106 1.86197 A29 1.93122 -0.00211 0.00000 -0.00623 -0.00690 1.92432 A30 1.89603 0.00057 0.00000 0.00984 0.01084 1.90687 A31 1.98257 -0.00392 0.00000 -0.01817 -0.01772 1.96485 A32 1.93598 -0.00141 0.00000 -0.01406 -0.01415 1.92184 A33 1.88315 0.00252 0.00000 0.01983 0.01970 1.90285 A34 1.88219 0.00367 0.00000 0.01780 0.01661 1.89880 A35 1.91971 -0.00030 0.00000 -0.00538 -0.00486 1.91484 A36 1.85630 -0.00039 0.00000 0.00080 0.00131 1.85761 A37 1.81878 0.00081 0.00000 0.00001 -0.00153 1.81725 A38 1.89971 0.00058 0.00000 0.00226 0.00181 1.90152 A39 2.34950 0.00044 0.00000 0.00086 0.00109 2.35059 A40 2.03372 -0.00101 0.00000 -0.00309 -0.00288 2.03084 A41 1.85549 0.00302 0.00000 0.04569 0.04582 1.90132 A42 1.86250 -0.00354 0.00000 -0.05690 -0.05840 1.80410 A43 1.86194 -0.00167 0.00000 -0.00540 -0.00490 1.85704 A44 2.07499 0.00075 0.00000 -0.00460 -0.00592 2.06908 A45 2.18601 0.00170 0.00000 0.01638 0.01746 2.20347 A46 1.88489 0.00071 0.00000 0.01422 0.01115 1.89604 A47 1.66850 -0.00140 0.00000 -0.04953 -0.04694 1.62156 A48 1.87664 0.00067 0.00000 0.00226 0.00132 1.87796 A49 2.18227 0.00096 0.00000 -0.00211 -0.00103 2.18123 A50 2.16002 -0.00200 0.00000 -0.00602 -0.00616 2.15386 A51 1.89886 0.00035 0.00000 -0.00088 -0.00067 1.89819 A52 2.35631 0.00015 0.00000 0.00298 0.00286 2.35916 A53 2.02786 -0.00048 0.00000 -0.00198 -0.00209 2.02577 A54 1.88576 0.00004 0.00000 -0.00017 -0.00023 1.88554 A55 0.99477 -0.00194 0.00000 -0.03463 -0.03453 0.96025 A56 1.60188 0.00065 0.00000 -0.07717 -0.07769 1.52420 D1 -3.03257 0.00069 0.00000 0.01249 0.01294 -3.01963 D2 0.54865 -0.00017 0.00000 0.00416 0.00417 0.55282 D3 -1.15686 -0.00190 0.00000 -0.02891 -0.02821 -1.18507 D4 -1.31585 0.00037 0.00000 -0.07684 -0.07515 -1.39100 D5 -0.07986 0.00123 0.00000 0.01424 0.01405 -0.06580 D6 -2.78183 0.00038 0.00000 0.00591 0.00529 -2.77654 D7 1.79585 -0.00135 0.00000 -0.02716 -0.02709 1.76876 D8 1.63686 0.00092 0.00000 -0.07510 -0.07403 1.56283 D9 -0.09118 -0.00017 0.00000 -0.00676 -0.00680 -0.09798 D10 2.87759 0.00177 0.00000 0.02279 0.02200 2.89960 D11 -3.04978 -0.00046 0.00000 -0.00749 -0.00691 -3.05669 D12 -0.08100 0.00148 0.00000 0.02206 0.02189 -0.05911 D13 -0.27575 0.00236 0.00000 0.02260 0.02238 -0.25337 D14 -2.39917 0.00144 0.00000 0.02294 0.02367 -2.37550 D15 1.85726 0.00121 0.00000 0.01809 0.01850 1.87576 D16 -2.99425 0.00045 0.00000 0.01988 0.01932 -2.97492 D17 1.16552 -0.00046 0.00000 0.02021 0.02061 1.18613 D18 -0.86124 -0.00069 0.00000 0.01536 0.01545 -0.84579 D19 1.45292 0.00069 0.00000 0.03304 0.03260 1.48553 D20 -0.67050 -0.00022 0.00000 0.03337 0.03389 -0.63660 D21 -2.69725 -0.00045 0.00000 0.02852 0.02873 -2.66852 D22 1.92131 0.00093 0.00000 0.04160 0.04095 1.96226 D23 -0.20211 0.00002 0.00000 0.04194 0.04224 -0.15986 D24 -2.22886 -0.00021 0.00000 0.03709 0.03708 -2.19179 D25 -0.75964 -0.00308 0.00000 0.09687 0.09764 -0.66201 D26 1.22284 -0.00520 0.00000 0.08591 0.08480 1.30764 D27 1.36295 -0.00013 0.00000 0.07012 0.07095 1.43390 D28 -2.93775 -0.00225 0.00000 0.05916 0.05811 -2.87964 D29 -2.88272 0.00018 0.00000 0.07934 0.08000 -2.80272 D30 -0.90024 -0.00195 0.00000 0.06837 0.06717 -0.83307 D31 2.29004 -0.00268 0.00000 0.02859 0.02768 2.31772 D32 -1.91480 0.00085 0.00000 -0.02429 -0.02294 -1.93774 D33 0.11432 0.00025 0.00000 -0.02459 -0.02446 0.08986 D34 2.88831 0.00239 0.00000 -0.00766 -0.00787 2.88043 D35 -0.08766 0.00121 0.00000 -0.03143 -0.03159 -0.11926 D36 -0.61075 0.00044 0.00000 -0.00834 -0.00866 -0.61941 D37 2.69646 -0.00074 0.00000 -0.03211 -0.03238 2.66408 D38 1.12769 0.00051 0.00000 -0.01977 -0.02032 1.10736 D39 -1.84829 -0.00067 0.00000 -0.04354 -0.04404 -1.89233 D40 1.03839 0.00380 0.00000 -0.04843 -0.04852 0.98988 D41 -1.93758 0.00262 0.00000 -0.07220 -0.07224 -2.00981 D42 3.00854 0.00307 0.00000 0.03239 0.03211 3.04066 D43 -1.24623 0.00288 0.00000 0.03611 0.03590 -1.21033 D44 0.83246 0.00373 0.00000 0.04258 0.04323 0.87569 D45 -0.47186 -0.00013 0.00000 0.02281 0.02283 -0.44903 D46 1.55655 -0.00032 0.00000 0.02653 0.02662 1.58316 D47 -2.64794 0.00053 0.00000 0.03300 0.03394 -2.61400 D48 1.27803 -0.00174 0.00000 0.00282 0.00325 1.28128 D49 -2.97675 -0.00194 0.00000 0.00654 0.00704 -2.96971 D50 -0.89805 -0.00109 0.00000 0.01301 0.01437 -0.88369 D51 0.89874 -0.00118 0.00000 0.03086 0.03166 0.93040 D52 2.92715 -0.00138 0.00000 0.03457 0.03544 2.96260 D53 -1.27734 -0.00053 0.00000 0.04105 0.04277 -1.23456 D54 -0.77583 -0.00478 0.00000 0.07109 0.07282 -0.70301 D55 1.15248 -0.00444 0.00000 0.05775 0.05865 1.21113 D56 -2.94514 0.00056 0.00000 0.09983 0.10079 -2.84436 D57 -1.01683 0.00090 0.00000 0.08649 0.08661 -0.93022 D58 1.25472 0.00132 0.00000 0.10017 0.10162 1.35633 D59 -3.10016 0.00166 0.00000 0.08683 0.08744 -3.01271 D60 -0.39544 0.00226 0.00000 -0.02334 -0.02278 -0.41822 D61 1.75767 0.00051 0.00000 -0.04051 -0.04073 1.71694 D62 -2.50808 0.00193 0.00000 -0.03250 -0.03248 -2.54056 D63 -2.57741 0.00142 0.00000 -0.02112 -0.02038 -2.59779 D64 -0.42430 -0.00034 0.00000 -0.03830 -0.03832 -0.46262 D65 1.59314 0.00108 0.00000 -0.03028 -0.03008 1.56306 D66 1.66597 0.00181 0.00000 -0.02221 -0.02154 1.64442 D67 -2.46410 0.00006 0.00000 -0.03939 -0.03949 -2.50359 D68 -0.44667 0.00148 0.00000 -0.03137 -0.03124 -0.47791 D69 0.22240 0.00002 0.00000 -0.05307 -0.05205 0.17035 D70 -1.95881 0.00335 0.00000 -0.03324 -0.03182 -1.99063 D71 2.26568 0.00206 0.00000 -0.03635 -0.03529 2.23039 D72 -0.15796 0.00009 0.00000 0.03588 0.03559 -0.12237 D73 0.82621 -0.00156 0.00000 0.07532 0.07500 0.90121 D74 2.04198 -0.00261 0.00000 -0.01305 -0.01487 2.02711 D75 0.05912 0.00079 0.00000 0.03329 0.03345 0.09256 D76 -2.53425 -0.00090 0.00000 0.01785 0.01713 -2.51712 D77 -1.07361 -0.00284 0.00000 -0.01443 -0.01572 -1.08933 D78 -3.05648 0.00057 0.00000 0.03191 0.03260 -3.02388 D79 0.63334 -0.00112 0.00000 0.01647 0.01628 0.64962 D80 -0.05186 -0.00031 0.00000 -0.01710 -0.01768 -0.06954 D81 3.06905 -0.00012 0.00000 -0.01595 -0.01696 3.05209 D82 -0.23754 -0.00306 0.00000 -0.10799 -0.10642 -0.34396 D83 -2.02004 -0.00203 0.00000 -0.05889 -0.05859 -2.07864 D84 1.48942 -0.00054 0.00000 -0.04163 -0.04157 1.44785 D85 1.74055 -0.00200 0.00000 -0.08435 -0.08284 1.65771 D86 -0.04196 -0.00097 0.00000 -0.03525 -0.03501 -0.07697 D87 -2.81568 0.00052 0.00000 -0.01799 -0.01798 -2.83367 D88 -1.99395 -0.00066 0.00000 -0.07683 -0.07521 -2.06916 D89 2.50673 0.00037 0.00000 -0.02773 -0.02738 2.47935 D90 -0.26699 0.00186 0.00000 -0.01046 -0.01036 -0.27735 D91 -2.78081 -0.00059 0.00000 -0.06212 -0.06120 -2.84201 D92 1.01852 -0.00141 0.00000 -0.07145 -0.07129 0.94723 D93 -1.92358 0.00048 0.00000 0.02907 0.03073 -1.89286 D94 1.23864 -0.00024 0.00000 0.02129 0.02276 1.26140 D95 0.01172 0.00086 0.00000 0.02624 0.02569 0.03741 D96 -3.10924 0.00014 0.00000 0.01846 0.01773 -3.09151 D97 2.79126 0.00016 0.00000 0.01024 0.01030 2.80157 D98 -0.32970 -0.00056 0.00000 0.00246 0.00234 -0.32736 D99 0.02575 -0.00032 0.00000 -0.00498 -0.00432 0.02143 D100 -3.13210 0.00025 0.00000 0.00121 0.00199 -3.13011 Item Value Threshold Converged? Maximum Force 0.031286 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.204994 0.001800 NO RMS Displacement 0.051734 0.001200 NO Predicted change in Energy=-7.281454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039892 -1.614731 0.035121 2 6 0 -1.725806 -1.734271 0.542408 3 6 0 -2.799836 0.740230 0.353514 4 6 0 -3.554685 -0.322670 -0.112497 5 1 0 -3.580728 -2.469316 -0.397423 6 1 0 -4.464802 -0.133050 -0.701389 7 1 0 -3.025738 1.775057 0.056181 8 1 0 -1.260992 -2.732694 0.555825 9 6 0 -2.002692 0.512208 1.599224 10 1 0 -1.347851 1.388573 1.839163 11 1 0 -2.737842 0.415760 2.447818 12 6 0 -1.170926 -0.757560 1.509571 13 1 0 -0.120261 -0.482476 1.221217 14 1 0 -1.106518 -1.240917 2.522358 15 6 0 -1.499146 -1.350298 -2.373858 16 6 0 -0.787343 -0.891876 -1.142155 17 6 0 -1.061316 0.485589 -1.013274 18 6 0 -1.839319 0.900420 -2.202507 19 8 0 -2.071206 -0.234859 -3.012845 20 1 0 0.146546 -1.399996 -0.853909 21 1 0 -0.490631 1.182754 -0.394186 22 8 0 -1.695181 -2.435508 -2.898718 23 8 0 -2.289708 1.956912 -2.617417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413667 0.000000 3 C 2.388481 2.704141 0.000000 4 C 1.398651 2.401316 1.384456 0.000000 5 H 1.099960 2.205518 3.387459 2.165629 0.000000 6 H 2.183619 3.407791 2.155817 1.100482 2.516370 7 H 3.389883 3.773808 1.100139 2.169953 4.304471 8 H 2.164593 1.101399 3.803968 3.393508 2.521751 9 C 2.836560 2.498038 1.496404 2.456765 3.919984 10 H 3.890681 3.402437 2.176180 3.406970 4.987119 11 H 3.167844 3.045889 2.120197 2.787064 4.138782 12 C 2.530174 1.482316 2.496636 2.915912 3.517653 13 H 3.348592 2.146053 3.070512 3.687764 4.306084 14 H 3.172384 2.132397 3.390598 3.712029 4.019427 15 C 2.871759 2.950155 3.674324 3.224129 3.080824 16 C 2.642438 2.104304 2.991810 3.007054 3.293318 17 C 3.070055 2.790963 2.226074 2.771564 3.931688 18 C 3.574121 3.806448 2.735233 2.967587 4.200709 19 O 3.483173 3.873934 3.579675 3.258901 3.756579 20 H 3.315098 2.359479 3.836614 3.925485 3.904407 21 H 3.809062 3.303317 2.467248 3.425504 4.783965 22 O 3.330065 3.511982 4.677882 3.960412 3.132556 23 O 4.511693 4.891556 3.250689 3.615423 5.117285 6 7 8 9 10 6 H 0.000000 7 H 2.507127 0.000000 8 H 4.313135 4.866600 0.000000 9 C 3.430913 2.241069 3.488293 0.000000 10 H 4.299432 2.478648 4.317330 1.120001 0.000000 11 H 3.633330 2.765954 3.958976 1.126880 1.802471 12 C 4.015965 3.459309 2.195199 1.520587 2.178490 13 H 4.763774 3.859477 2.609118 2.162368 2.321564 14 H 4.785184 4.342987 2.473158 2.174569 2.727492 15 C 3.615792 4.243043 3.248196 4.416771 5.027310 16 C 3.780714 3.682249 2.548743 3.311146 3.795112 17 C 3.473284 2.581747 3.585985 2.777057 3.005641 18 C 3.196025 2.697082 4.598084 3.824992 4.100601 19 O 3.329038 3.790754 4.430692 4.672685 5.167277 20 H 4.784657 4.579586 2.396789 3.780689 4.154753 21 H 4.197588 2.642049 4.102037 2.590298 2.401049 22 O 4.219048 5.313254 3.494382 5.386564 6.098503 23 O 3.573533 2.779017 5.755009 4.466499 4.590338 11 12 13 14 15 11 H 0.000000 12 C 2.170764 0.000000 13 H 3.027063 1.123706 0.000000 14 H 2.326231 1.124064 1.800251 0.000000 15 C 5.282223 3.942091 3.947024 4.913151 0.000000 16 C 4.289786 2.682690 2.489605 3.694910 1.494626 17 C 3.846397 2.814636 2.610687 3.934915 2.326663 18 C 4.761068 4.120093 4.073015 5.238957 2.282720 19 O 5.539544 4.640686 4.668488 5.707999 1.407040 20 H 4.745320 2.781095 2.284552 3.604810 2.240762 21 H 3.703407 2.802125 2.349402 3.841839 3.369355 22 O 6.148359 4.745878 4.823751 5.582261 1.221306 23 O 5.313434 5.064786 5.039070 6.167928 3.409098 16 17 18 19 20 16 C 0.000000 17 C 1.410348 0.000000 18 C 2.333094 1.480422 0.000000 19 O 2.362088 2.353127 1.413958 0.000000 20 H 1.101553 2.244940 3.324799 3.307109 0.000000 21 H 2.225216 1.093156 2.273477 3.371234 2.699618 22 O 2.508482 3.534047 3.410850 2.235459 2.940320 23 O 3.542470 2.499403 1.221137 2.237849 4.507119 21 22 23 21 H 0.000000 22 O 4.562394 0.000000 23 O 2.962896 4.441390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934022 -1.046855 1.249765 2 6 0 1.396750 -1.377806 -0.044379 3 6 0 1.200155 1.238739 0.609394 4 6 0 0.780797 0.311089 1.547650 5 1 0 0.536703 -1.804441 1.941223 6 1 0 0.220980 0.642689 2.435178 7 1 0 0.891898 2.293005 0.671088 8 1 0 1.412214 -2.439569 -0.336785 9 6 0 2.420966 0.896247 -0.185305 10 1 0 2.621407 1.653897 -0.985425 11 1 0 3.296608 0.934355 0.522973 12 6 0 2.325510 -0.495560 -0.790239 13 1 0 1.995228 -0.403305 -1.860341 14 1 0 3.344157 -0.970346 -0.811646 15 6 0 -1.532297 -1.073091 -0.221148 16 6 0 -0.335162 -0.724752 -1.045426 17 6 0 -0.222182 0.680604 -1.009508 18 6 0 -1.390690 1.204773 -0.266887 19 8 0 -2.171214 0.114215 0.181157 20 1 0 -0.070703 -1.378038 -1.892005 21 1 0 0.363390 1.280312 -1.711254 22 8 0 -2.029762 -2.116746 0.172428 23 8 0 -1.808910 2.316420 0.016851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570731 0.8625669 0.6578228 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 469.3000691628 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009082 0.000156 0.004900 Ang= -1.18 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) = -0.453035398648E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 6 0.013020717 0.004967194 0.005816043 2 6 -0.020204424 -0.010418258 -0.012731912 3 6 0.010930107 0.004790330 0.006048338 4 6 -0.005959644 -0.005836086 -0.003624124 5 1 0.002710583 -0.001187296 0.001278767 6 1 -0.000247973 -0.002256644 -0.001198498 7 1 -0.000997668 0.000657718 0.002231383 8 1 0.001516647 -0.000983070 -0.001508234 9 6 -0.001311669 0.002619849 -0.001700133 10 1 0.000276125 0.000179436 -0.001747859 11 1 0.000515028 0.000533476 0.000135309 12 6 0.001002936 0.005503075 0.005951399 13 1 0.001751541 -0.001873784 0.001594401 14 1 -0.001278073 0.000174495 0.000434428 15 6 -0.002502299 -0.001583520 -0.000542699 16 6 0.004264912 -0.001660745 0.001799171 17 6 -0.000504265 0.001315568 0.000788667 18 6 0.001613748 -0.000773124 -0.001320855 19 8 -0.001279233 0.000176164 0.001231357 20 1 -0.003834804 0.002230325 0.000550602 21 1 -0.001382636 0.001544105 -0.003441578 22 8 0.002144459 0.002425335 -0.000139654 23 8 -0.000244114 -0.000544545 0.000095680 ------------------------------------------------------------------- Cartesian Forces: Max 0.020204424 RMS 0.004474407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015633044 RMS 0.001816223 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11475 -0.00442 0.00165 0.00554 0.00710 Eigenvalues --- 0.00851 0.00945 0.01037 0.01260 0.01453 Eigenvalues --- 0.01601 0.01649 0.01948 0.02154 0.02267 Eigenvalues --- 0.02534 0.02796 0.02875 0.03063 0.03192 Eigenvalues --- 0.03333 0.03495 0.03597 0.03726 0.03766 Eigenvalues --- 0.04274 0.04487 0.04739 0.05110 0.05339 Eigenvalues --- 0.06331 0.06785 0.07159 0.07584 0.09842 Eigenvalues --- 0.11674 0.12360 0.13940 0.14422 0.20048 Eigenvalues --- 0.23894 0.26704 0.27815 0.30072 0.30757 Eigenvalues --- 0.31423 0.31722 0.32210 0.32250 0.32364 Eigenvalues --- 0.32517 0.33570 0.35688 0.36468 0.37768 Eigenvalues --- 0.42143 0.43289 0.46378 0.51526 0.55188 Eigenvalues --- 0.74284 0.91895 1.02038 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 D88 1 0.55402 0.48500 0.19816 -0.19270 0.16841 D87 D98 D97 R12 R23 1 -0.16750 0.15865 0.15818 0.15784 -0.14023 RFO step: Lambda0=5.151488942D-08 Lambda=-5.58951919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07696861 RMS(Int)= 0.00386025 Iteration 2 RMS(Cart)= 0.00450619 RMS(Int)= 0.00138798 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00138796 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67144 -0.01563 0.00000 -0.01355 -0.01316 2.65828 R2 2.64307 -0.00059 0.00000 -0.00292 -0.00167 2.64140 R3 2.07862 -0.00091 0.00000 0.00082 0.00082 2.07944 R4 2.08134 0.00151 0.00000 0.00114 0.00114 2.08248 R5 2.80117 0.00864 0.00000 0.01125 0.00971 2.81089 R6 3.97656 -0.00021 0.00000 0.03800 0.03471 4.01126 R7 4.45877 -0.00087 0.00000 0.02071 0.02009 4.47886 R8 2.61624 0.00948 0.00000 0.00680 0.00754 2.62378 R9 2.07896 0.00022 0.00000 0.00131 0.00131 2.08027 R10 2.82779 -0.00283 0.00000 -0.00488 -0.00456 2.82324 R11 4.20667 0.00041 0.00000 -0.04799 -0.04802 4.15865 R12 4.66242 -0.00088 0.00000 -0.08350 -0.08301 4.57941 R13 2.07961 0.00046 0.00000 -0.00020 -0.00020 2.07941 R14 2.11650 -0.00007 0.00000 0.00067 0.00067 2.11717 R15 2.12949 -0.00028 0.00000 0.00032 0.00032 2.12981 R16 2.87349 0.00073 0.00000 0.00430 0.00294 2.87644 R17 2.12350 0.00052 0.00000 -0.00131 -0.00070 2.12279 R18 2.12417 0.00024 0.00000 0.00035 0.00035 2.12452 R19 4.31718 0.00094 0.00000 -0.17993 -0.17867 4.13851 R20 2.82443 0.00047 0.00000 -0.00321 -0.00357 2.82087 R21 2.65892 -0.00074 0.00000 0.00188 0.00173 2.66065 R22 2.30793 -0.00244 0.00000 -0.00127 -0.00127 2.30666 R23 2.66517 0.00167 0.00000 -0.00152 -0.00134 2.66383 R24 2.08163 -0.00242 0.00000 -0.01082 -0.00803 2.07360 R25 2.79759 0.00007 0.00000 0.00611 0.00643 2.80402 R26 2.06577 -0.00088 0.00000 -0.00245 -0.00152 2.06425 R27 2.67199 -0.00108 0.00000 -0.00417 -0.00390 2.66810 R28 2.30761 -0.00041 0.00000 0.00007 0.00007 2.30768 A1 2.04668 0.00429 0.00000 0.01153 0.01011 2.05679 A2 2.13231 -0.00519 0.00000 -0.00986 -0.00911 2.12320 A3 2.08891 0.00093 0.00000 -0.00125 -0.00076 2.08815 A4 2.06385 -0.00005 0.00000 0.00940 0.00907 2.07292 A5 2.12514 -0.00004 0.00000 -0.00763 -0.00733 2.11781 A6 1.66437 0.00098 0.00000 0.00939 0.01086 1.67523 A7 2.10983 0.00051 0.00000 0.02914 0.02737 2.13720 A8 2.01682 0.00033 0.00000 0.00355 0.00393 2.02075 A9 1.75629 -0.00010 0.00000 -0.01154 -0.01163 1.74466 A10 1.37020 0.00028 0.00000 0.02504 0.02577 1.39597 A11 1.66253 -0.00147 0.00000 -0.01168 -0.01420 1.64832 A12 1.56652 -0.00118 0.00000 -0.06091 -0.06172 1.50480 A13 2.11675 0.00119 0.00000 -0.00258 -0.00231 2.11443 A14 2.04168 -0.00052 0.00000 0.01030 0.01066 2.05233 A15 1.70250 -0.00156 0.00000 -0.01526 -0.01456 1.68794 A16 2.14838 -0.00153 0.00000 0.00709 0.00422 2.15260 A17 2.06884 -0.00081 0.00000 -0.01464 -0.01531 2.05353 A18 1.67300 0.00041 0.00000 0.00581 0.00693 1.67992 A19 1.51233 -0.00049 0.00000 -0.04712 -0.04605 1.46629 A20 1.64854 0.00155 0.00000 0.02959 0.02733 1.67587 A21 1.35004 0.00210 0.00000 0.06038 0.05999 1.41003 A22 2.06352 -0.00237 0.00000 -0.00156 -0.00230 2.06122 A23 2.11770 -0.00126 0.00000 -0.00137 -0.00117 2.11653 A24 2.09295 0.00356 0.00000 0.00112 0.00144 2.09440 A25 1.95042 -0.00065 0.00000 -0.00853 -0.00800 1.94242 A26 1.86754 0.00052 0.00000 -0.00385 -0.00291 1.86463 A27 1.94933 -0.00071 0.00000 0.01643 0.01394 1.96326 A28 1.86197 0.00011 0.00000 0.00166 0.00119 1.86316 A29 1.92432 0.00144 0.00000 -0.00022 0.00015 1.92447 A30 1.90687 -0.00072 0.00000 -0.00637 -0.00512 1.90175 A31 1.96485 0.00000 0.00000 0.00473 0.00483 1.96967 A32 1.92184 -0.00070 0.00000 -0.00385 -0.00387 1.91796 A33 1.90285 0.00012 0.00000 -0.00397 -0.00468 1.89817 A34 1.89880 0.00033 0.00000 0.00807 0.00617 1.90497 A35 1.91484 0.00014 0.00000 -0.00286 -0.00184 1.91300 A36 1.85761 0.00012 0.00000 -0.00255 -0.00096 1.85665 A37 1.81725 -0.00009 0.00000 0.02664 0.02241 1.83966 A38 1.90152 0.00038 0.00000 0.00192 0.00124 1.90275 A39 2.35059 -0.00009 0.00000 -0.00097 -0.00066 2.34993 A40 2.03084 -0.00027 0.00000 -0.00066 -0.00038 2.03046 A41 1.90132 -0.00146 0.00000 -0.05553 -0.05345 1.84786 A42 1.80410 0.00151 0.00000 0.03580 0.03220 1.83631 A43 1.85704 -0.00045 0.00000 0.00330 0.00384 1.86089 A44 2.06908 0.00019 0.00000 0.01409 0.01224 2.08132 A45 2.20347 0.00006 0.00000 -0.00603 -0.00411 2.19935 A46 1.89604 -0.00102 0.00000 0.00707 0.00266 1.89870 A47 1.62156 0.00143 0.00000 0.04292 0.04673 1.66829 A48 1.87796 -0.00072 0.00000 -0.00200 -0.00312 1.87484 A49 2.18123 0.00215 0.00000 0.00529 0.00685 2.18808 A50 2.15386 -0.00148 0.00000 -0.01357 -0.01409 2.13977 A51 1.89819 0.00079 0.00000 0.00136 0.00166 1.89985 A52 2.35916 -0.00008 0.00000 -0.00344 -0.00360 2.35557 A53 2.02577 -0.00071 0.00000 0.00209 0.00195 2.02772 A54 1.88554 0.00006 0.00000 0.00003 -0.00021 1.88533 A55 0.96025 0.00179 0.00000 0.01839 0.01748 0.97772 A56 1.52420 0.00085 0.00000 0.11710 0.11385 1.63805 D1 -3.01963 0.00002 0.00000 0.02385 0.02507 -2.99457 D2 0.55282 -0.00067 0.00000 0.00878 0.00871 0.56152 D3 -1.18507 0.00046 0.00000 0.01819 0.02016 -1.16491 D4 -1.39100 0.00064 0.00000 0.07898 0.08148 -1.30952 D5 -0.06580 0.00034 0.00000 0.02643 0.02652 -0.03928 D6 -2.77654 -0.00035 0.00000 0.01136 0.01016 -2.76638 D7 1.76876 0.00078 0.00000 0.02077 0.02161 1.79037 D8 1.56283 0.00096 0.00000 0.08156 0.08293 1.64576 D9 -0.09798 0.00034 0.00000 0.01773 0.01774 -0.08024 D10 2.89960 0.00009 0.00000 0.00346 0.00260 2.90220 D11 -3.05669 0.00073 0.00000 0.01624 0.01729 -3.03940 D12 -0.05911 0.00047 0.00000 0.00197 0.00215 -0.05696 D13 -0.25337 -0.00056 0.00000 -0.06132 -0.06115 -0.31452 D14 -2.37550 -0.00048 0.00000 -0.07217 -0.06961 -2.44511 D15 1.87576 -0.00030 0.00000 -0.06461 -0.06359 1.81217 D16 -2.97492 -0.00115 0.00000 -0.07746 -0.07834 -3.05327 D17 1.18613 -0.00107 0.00000 -0.08831 -0.08681 1.09933 D18 -0.84579 -0.00089 0.00000 -0.08075 -0.08079 -0.92658 D19 1.48553 -0.00035 0.00000 -0.05915 -0.05870 1.42683 D20 -0.63660 -0.00027 0.00000 -0.07000 -0.06716 -0.70376 D21 -2.66852 -0.00009 0.00000 -0.06244 -0.06114 -2.72966 D22 1.96226 -0.00084 0.00000 -0.07503 -0.07568 1.88658 D23 -0.15986 -0.00076 0.00000 -0.08587 -0.08414 -0.24401 D24 -2.19179 -0.00058 0.00000 -0.07831 -0.07813 -2.26991 D25 -0.66201 -0.00006 0.00000 -0.11762 -0.11651 -0.77852 D26 1.30764 -0.00045 0.00000 -0.11931 -0.11960 1.18804 D27 1.43390 0.00013 0.00000 -0.10780 -0.10674 1.32716 D28 -2.87964 -0.00026 0.00000 -0.10950 -0.10982 -2.98946 D29 -2.80272 0.00007 0.00000 -0.10945 -0.10839 -2.91111 D30 -0.83307 -0.00032 0.00000 -0.11115 -0.11148 -0.94455 D31 2.31772 -0.00036 0.00000 0.00859 0.00754 2.32526 D32 -1.93774 -0.00024 0.00000 0.03571 0.03636 -1.90138 D33 0.08986 0.00034 0.00000 0.05065 0.05114 0.14100 D34 2.88043 -0.00029 0.00000 0.03093 0.03030 2.91073 D35 -0.11926 0.00037 0.00000 0.04520 0.04546 -0.07380 D36 -0.61941 -0.00089 0.00000 0.00668 0.00630 -0.61312 D37 2.66408 -0.00024 0.00000 0.02095 0.02146 2.68554 D38 1.10736 -0.00007 0.00000 0.03451 0.03197 1.13933 D39 -1.89233 0.00058 0.00000 0.04878 0.04713 -1.84519 D40 0.98988 0.00069 0.00000 0.09636 0.09569 1.08556 D41 -2.00981 0.00134 0.00000 0.11063 0.11085 -1.89896 D42 3.04066 -0.00096 0.00000 -0.05622 -0.05671 2.98395 D43 -1.21033 -0.00087 0.00000 -0.06113 -0.06127 -1.27160 D44 0.87569 -0.00184 0.00000 -0.06186 -0.06133 0.81436 D45 -0.44903 -0.00113 0.00000 -0.07740 -0.07734 -0.52637 D46 1.58316 -0.00104 0.00000 -0.08231 -0.08190 1.50127 D47 -2.61400 -0.00200 0.00000 -0.08304 -0.08195 -2.69595 D48 1.28128 0.00008 0.00000 -0.05648 -0.05697 1.22431 D49 -2.96971 0.00017 0.00000 -0.06140 -0.06153 -3.03124 D50 -0.88369 -0.00080 0.00000 -0.06212 -0.06159 -0.94527 D51 0.93040 -0.00019 0.00000 -0.09234 -0.09173 0.83867 D52 2.96260 -0.00010 0.00000 -0.09725 -0.09629 2.86630 D53 -1.23456 -0.00106 0.00000 -0.09798 -0.09635 -1.33092 D54 -0.70301 0.00071 0.00000 -0.12521 -0.12425 -0.82726 D55 1.21113 0.00029 0.00000 -0.10997 -0.10895 1.10218 D56 -2.84436 -0.00029 0.00000 -0.12070 -0.12038 -2.96473 D57 -0.93022 -0.00070 0.00000 -0.10546 -0.10507 -1.03529 D58 1.35633 0.00023 0.00000 -0.11145 -0.11062 1.24572 D59 -3.01271 -0.00019 0.00000 -0.09621 -0.09531 -3.10803 D60 -0.41822 0.00057 0.00000 0.08217 0.08195 -0.33627 D61 1.71694 -0.00009 0.00000 0.08615 0.08466 1.80161 D62 -2.54056 0.00032 0.00000 0.08607 0.08597 -2.45459 D63 -2.59779 0.00086 0.00000 0.08147 0.08205 -2.51573 D64 -0.46262 0.00020 0.00000 0.08545 0.08477 -0.37785 D65 1.56306 0.00061 0.00000 0.08537 0.08608 1.64914 D66 1.64442 0.00031 0.00000 0.08336 0.08354 1.72797 D67 -2.50359 -0.00035 0.00000 0.08733 0.08626 -2.41734 D68 -0.47791 0.00006 0.00000 0.08726 0.08757 -0.39034 D69 0.17035 0.00074 0.00000 0.10069 0.10369 0.27403 D70 -1.99063 0.00098 0.00000 0.09189 0.09606 -1.89457 D71 2.23039 0.00058 0.00000 0.09247 0.09556 2.32594 D72 -0.12237 -0.00081 0.00000 -0.07050 -0.07144 -0.19380 D73 0.90121 -0.00045 0.00000 -0.14411 -0.14728 0.75393 D74 2.02711 0.00032 0.00000 -0.02951 -0.03218 1.99493 D75 0.09256 -0.00054 0.00000 -0.04743 -0.04700 0.04556 D76 -2.51712 -0.00022 0.00000 -0.06245 -0.06428 -2.58140 D77 -1.08933 -0.00040 0.00000 -0.04513 -0.04689 -1.13622 D78 -3.02388 -0.00126 0.00000 -0.06305 -0.06171 -3.08559 D79 0.64962 -0.00094 0.00000 -0.07806 -0.07899 0.57063 D80 -0.06954 0.00055 0.00000 0.03897 0.03798 -0.03156 D81 3.05209 0.00113 0.00000 0.05135 0.04965 3.10174 D82 -0.34396 0.00242 0.00000 0.13155 0.13328 -0.21068 D83 -2.07864 0.00148 0.00000 0.08157 0.08098 -1.99765 D84 1.44785 0.00208 0.00000 0.11190 0.11095 1.55880 D85 1.65771 0.00127 0.00000 0.08644 0.08897 1.74668 D86 -0.07697 0.00033 0.00000 0.03646 0.03667 -0.04030 D87 -2.83367 0.00092 0.00000 0.06678 0.06663 -2.76703 D88 -2.06916 0.00094 0.00000 0.11136 0.11456 -1.95460 D89 2.47935 0.00001 0.00000 0.06138 0.06226 2.54161 D90 -0.27735 0.00060 0.00000 0.09170 0.09222 -0.18513 D91 -2.84201 -0.00016 0.00000 0.11049 0.11275 -2.72926 D92 0.94723 0.00039 0.00000 0.08711 0.08763 1.03486 D93 -1.89286 0.00075 0.00000 -0.03661 -0.03426 -1.92712 D94 1.26140 0.00016 0.00000 -0.03778 -0.03574 1.22566 D95 0.03741 0.00005 0.00000 -0.01408 -0.01490 0.02252 D96 -3.09151 -0.00054 0.00000 -0.01525 -0.01638 -3.10789 D97 2.80157 0.00045 0.00000 -0.03874 -0.03824 2.76332 D98 -0.32736 -0.00014 0.00000 -0.03991 -0.03972 -0.36708 D99 0.02143 -0.00040 0.00000 -0.01621 -0.01507 0.00637 D100 -3.13011 0.00007 0.00000 -0.01534 -0.01394 3.13914 Item Value Threshold Converged? Maximum Force 0.015633 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.386361 0.001800 NO RMS Displacement 0.076637 0.001200 NO Predicted change in Energy=-4.427348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063002 -1.574704 0.009886 2 6 0 -1.761358 -1.749289 0.513927 3 6 0 -2.765236 0.765550 0.389670 4 6 0 -3.552183 -0.269694 -0.096915 5 1 0 -3.619111 -2.403932 -0.452703 6 1 0 -4.457355 -0.045045 -0.680890 7 1 0 -2.990026 1.815064 0.145082 8 1 0 -1.307429 -2.752677 0.474367 9 6 0 -1.947521 0.497899 1.611028 10 1 0 -1.236102 1.338624 1.816615 11 1 0 -2.663232 0.457982 2.480741 12 6 0 -1.194140 -0.822211 1.529465 13 1 0 -0.114268 -0.616483 1.298312 14 1 0 -1.212525 -1.329670 2.532501 15 6 0 -1.415238 -1.373573 -2.350767 16 6 0 -0.766064 -0.831291 -1.120819 17 6 0 -1.115652 0.532381 -1.048182 18 6 0 -1.926238 0.847817 -2.250341 19 8 0 -2.082300 -0.327676 -3.016702 20 1 0 0.173778 -1.275977 -0.770071 21 1 0 -0.570110 1.296051 -0.489231 22 8 0 -1.490727 -2.478072 -2.864898 23 8 0 -2.449838 1.856204 -2.697848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406703 0.000000 3 C 2.389496 2.710651 0.000000 4 C 1.397768 2.401954 1.388446 0.000000 5 H 1.100393 2.194123 3.388851 2.164725 0.000000 6 H 2.182029 3.405942 2.160192 1.100378 2.513776 7 H 3.393248 3.788177 1.100833 2.172740 4.307322 8 H 2.164578 1.102000 3.809238 3.395657 2.514947 9 C 2.846689 2.507617 1.493992 2.466011 3.933678 10 H 3.884497 3.392359 2.168603 3.407714 4.983499 11 H 3.224399 3.090918 2.116030 2.822066 4.208247 12 C 2.523492 1.487456 2.507680 2.917320 3.508749 13 H 3.357568 2.147420 3.124624 3.726416 4.306385 14 H 3.138135 2.133527 3.375290 3.675782 3.982102 15 C 2.885873 2.909886 3.729388 3.296199 3.085667 16 C 2.665911 2.122669 2.971223 3.020965 3.325576 17 C 3.058020 2.839566 2.200662 2.735858 3.904335 18 C 3.502780 3.796488 2.771343 2.920577 4.083037 19 O 3.417175 3.819598 3.642102 3.269414 3.639603 20 H 3.342801 2.370111 3.761733 3.917720 3.969762 21 H 3.834692 3.420452 2.423319 3.390904 4.794540 22 O 3.398898 3.467107 4.768403 4.097348 3.217794 23 O 4.413494 4.877406 3.289645 3.535458 4.955465 6 7 8 9 10 6 H 0.000000 7 H 2.509041 0.000000 8 H 4.311372 4.878916 0.000000 9 C 3.441939 2.229516 3.502565 0.000000 10 H 4.304479 2.469264 4.306444 1.120358 0.000000 11 H 3.669853 2.720987 4.021451 1.127048 1.803690 12 C 4.017242 3.478066 2.202899 1.522145 2.180235 13 H 4.806890 3.938571 2.581829 2.168053 2.312919 14 H 4.743950 4.329969 2.503970 2.174704 2.762760 15 C 3.715906 4.344724 3.145622 4.413792 4.975457 16 C 3.799651 3.681264 2.555273 3.259689 3.682117 17 C 3.411056 2.565625 3.625815 2.786502 2.978522 18 C 3.109170 2.793790 4.557468 3.877250 4.154192 19 O 3.343170 3.925835 4.320719 4.702725 5.182042 20 H 4.792760 4.516824 2.433772 3.649134 3.938889 21 H 4.116545 2.554940 4.226625 2.635412 2.400475 22 O 4.414793 5.453338 3.355548 5.394347 6.045541 23 O 3.422425 2.894088 5.710502 4.545738 4.703341 11 12 13 14 15 11 H 0.000000 12 C 2.168422 0.000000 13 H 3.008294 1.123333 0.000000 14 H 2.302809 1.124248 1.799452 0.000000 15 C 5.315595 3.925441 3.947339 4.887671 0.000000 16 C 4.269977 2.684648 2.514592 3.714089 1.492739 17 C 3.854067 2.912961 2.797980 4.037066 2.327905 18 C 4.803985 4.196653 4.245038 5.303434 2.281618 19 O 5.583602 4.658435 4.751411 5.705624 1.407956 20 H 4.650056 2.713847 2.190003 3.582137 2.243457 21 H 3.728841 2.991919 2.657233 4.054377 3.362507 22 O 6.210558 4.705344 4.763662 5.525228 1.220634 23 O 5.368272 5.159540 5.247701 6.247982 3.409153 16 17 18 19 20 16 C 0.000000 17 C 1.409641 0.000000 18 C 2.332643 1.483825 0.000000 19 O 2.362303 2.355669 1.411895 0.000000 20 H 1.097303 2.238333 3.333432 3.322125 0.000000 21 H 2.227753 1.092353 2.267489 3.363230 2.692131 22 O 2.505761 3.536095 3.410115 2.235443 2.933242 23 O 3.541856 2.500792 1.221173 2.237429 4.517770 21 22 23 21 H 0.000000 22 O 4.553607 0.000000 23 O 2.953834 4.442269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895374 -0.902616 1.340339 2 6 0 1.352012 -1.390118 0.102341 3 6 0 1.257682 1.293626 0.471462 4 6 0 0.802972 0.482621 1.502622 5 1 0 0.455653 -1.569739 2.096947 6 1 0 0.251838 0.923255 2.346970 7 1 0 1.018622 2.367842 0.444209 8 1 0 1.298622 -2.473263 -0.093487 9 6 0 2.449083 0.828474 -0.300684 10 1 0 2.626270 1.470766 -1.201388 11 1 0 3.344459 0.957533 0.371537 12 6 0 2.343639 -0.634177 -0.708681 13 1 0 2.072645 -0.694445 -1.797170 14 1 0 3.348050 -1.128325 -0.604225 15 6 0 -1.524420 -1.091539 -0.220805 16 6 0 -0.320476 -0.730114 -1.025889 17 6 0 -0.238818 0.677146 -1.019629 18 6 0 -1.411422 1.186817 -0.266655 19 8 0 -2.168381 0.088808 0.196849 20 1 0 -0.003082 -1.391182 -1.842176 21 1 0 0.297763 1.282620 -1.753602 22 8 0 -2.032454 -2.141730 0.138289 23 8 0 -1.842240 2.294699 0.013095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597322 0.8578342 0.6523730 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 468.8254822572 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.025550 0.000456 0.002018 Ang= 2.94 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) = -0.486647583535E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 6 0.008407741 0.002456394 0.003521509 2 6 -0.013238350 -0.004443623 -0.007506146 3 6 0.007011732 0.002182614 0.003525326 4 6 -0.002922310 -0.002638543 -0.002188520 5 1 0.001944626 -0.001043727 0.000963702 6 1 -0.000533023 -0.001944069 -0.000572430 7 1 -0.000952943 0.000103622 0.001163293 8 1 0.001026590 -0.000258801 -0.000999587 9 6 -0.000636767 0.000940840 -0.001048353 10 1 0.000390554 -0.000086321 -0.001314060 11 1 0.000515304 0.000689772 0.000228320 12 6 -0.000021824 0.003321955 0.002291699 13 1 0.001029597 -0.000977682 0.001116661 14 1 -0.001172462 0.000211791 0.000215837 15 6 -0.001509615 -0.000558744 0.000091488 16 6 0.002095313 -0.000699033 0.000318794 17 6 -0.000903323 0.000856630 0.002282774 18 6 0.001153988 -0.000092306 -0.000735020 19 8 -0.000594473 0.000169307 0.000798033 20 1 -0.001714596 0.000695197 0.000069077 21 1 -0.000396699 0.000925710 -0.002012374 22 8 0.000938812 0.001055955 -0.000440819 23 8 0.000082128 -0.000866936 0.000230796 ------------------------------------------------------------------- Cartesian Forces: Max 0.013238350 RMS 0.002682522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010618168 RMS 0.001140778 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11504 -0.00206 0.00266 0.00380 0.00714 Eigenvalues --- 0.00788 0.00977 0.01042 0.01242 0.01442 Eigenvalues --- 0.01594 0.01631 0.01949 0.02166 0.02250 Eigenvalues --- 0.02536 0.02823 0.02888 0.03070 0.03213 Eigenvalues --- 0.03335 0.03533 0.03610 0.03751 0.03867 Eigenvalues --- 0.04348 0.04616 0.04810 0.05224 0.05442 Eigenvalues --- 0.06341 0.06785 0.07231 0.07622 0.09939 Eigenvalues --- 0.11697 0.12413 0.13999 0.14426 0.20138 Eigenvalues --- 0.24111 0.27038 0.27946 0.30269 0.30911 Eigenvalues --- 0.31465 0.31826 0.32216 0.32294 0.32417 Eigenvalues --- 0.32587 0.33667 0.35768 0.36551 0.37806 Eigenvalues --- 0.42244 0.45908 0.46489 0.51712 0.55207 Eigenvalues --- 0.74336 0.91911 1.02084 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D87 1 -0.55541 -0.48455 0.19675 -0.19454 0.16965 D88 D97 D98 R12 R23 1 -0.16394 -0.15942 -0.15923 -0.15805 0.14130 RFO step: Lambda0=1.538216934D-06 Lambda=-4.87482664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.05199509 RMS(Int)= 0.00169830 Iteration 2 RMS(Cart)= 0.00185612 RMS(Int)= 0.00050768 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00050768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65828 -0.01062 0.00000 -0.03664 -0.03667 2.62161 R2 2.64140 -0.00053 0.00000 -0.00330 -0.00336 2.63804 R3 2.07944 -0.00060 0.00000 0.00126 0.00126 2.08070 R4 2.08248 0.00069 0.00000 0.00063 0.00063 2.08311 R5 2.81089 0.00422 0.00000 0.00619 0.00567 2.81655 R6 4.01126 -0.00036 0.00000 0.05939 0.05912 4.07038 R7 4.47886 -0.00017 0.00000 0.00484 0.00507 4.48394 R8 2.62378 0.00547 0.00000 0.01635 0.01635 2.64013 R9 2.08027 0.00003 0.00000 0.00325 0.00325 2.08353 R10 2.82324 -0.00226 0.00000 -0.00489 -0.00475 2.81849 R11 4.15865 -0.00041 0.00000 -0.07282 -0.07245 4.08620 R12 4.57941 -0.00043 0.00000 0.05677 0.05586 4.63527 R13 2.07941 0.00035 0.00000 -0.00083 -0.00083 2.07858 R14 2.11717 -0.00006 0.00000 0.00151 0.00151 2.11868 R15 2.12981 -0.00018 0.00000 -0.00122 -0.00122 2.12859 R16 2.87644 -0.00043 0.00000 -0.00554 -0.00518 2.87126 R17 2.12279 0.00041 0.00000 0.00113 0.00140 2.12419 R18 2.12452 0.00012 0.00000 0.00095 0.00095 2.12548 R19 4.13851 0.00043 0.00000 0.16218 0.16277 4.30128 R20 2.82087 0.00023 0.00000 -0.00157 -0.00156 2.81930 R21 2.66065 -0.00063 0.00000 -0.00086 -0.00079 2.65986 R22 2.30666 -0.00083 0.00000 -0.00180 -0.00180 2.30487 R23 2.66383 0.00073 0.00000 0.00772 0.00727 2.67111 R24 2.07360 -0.00122 0.00000 0.00172 0.00181 2.07542 R25 2.80402 -0.00030 0.00000 0.00586 0.00580 2.80983 R26 2.06425 -0.00033 0.00000 -0.00023 0.00015 2.06440 R27 2.66810 -0.00078 0.00000 -0.00571 -0.00568 2.66241 R28 2.30768 -0.00084 0.00000 -0.00122 -0.00122 2.30646 A1 2.05679 0.00264 0.00000 0.01365 0.01322 2.07001 A2 2.12320 -0.00363 0.00000 -0.09251 -0.09256 2.03063 A3 2.08815 0.00102 0.00000 0.08142 0.08183 2.16998 A4 2.07292 -0.00015 0.00000 0.01535 0.01438 2.08730 A5 2.11781 0.00005 0.00000 0.00090 0.00109 2.11890 A6 1.67523 0.00073 0.00000 -0.01856 -0.01817 1.65706 A7 2.13720 0.00040 0.00000 -0.02742 -0.02800 2.10919 A8 2.02075 0.00021 0.00000 0.00070 0.00060 2.02135 A9 1.74466 -0.00011 0.00000 -0.02851 -0.02847 1.71619 A10 1.39597 -0.00001 0.00000 -0.04763 -0.04691 1.34906 A11 1.64832 -0.00092 0.00000 0.00432 0.00371 1.65204 A12 1.50480 -0.00060 0.00000 0.03132 0.03087 1.53567 A13 2.11443 0.00066 0.00000 -0.02216 -0.02279 2.09165 A14 2.05233 -0.00032 0.00000 0.01284 0.01270 2.06504 A15 1.68794 -0.00079 0.00000 0.03867 0.03954 1.72748 A16 2.15260 -0.00080 0.00000 0.03289 0.03296 2.18556 A17 2.05353 -0.00040 0.00000 -0.00230 -0.00192 2.05161 A18 1.67992 0.00022 0.00000 0.01897 0.01939 1.69931 A19 1.46629 -0.00015 0.00000 0.02835 0.02853 1.49481 A20 1.67587 0.00076 0.00000 -0.02793 -0.02923 1.64664 A21 1.41003 0.00098 0.00000 -0.03255 -0.03279 1.37724 A22 2.06122 -0.00164 0.00000 -0.01183 -0.01222 2.04900 A23 2.11653 -0.00128 0.00000 -0.07602 -0.07599 2.04054 A24 2.09440 0.00289 0.00000 0.08938 0.08970 2.18410 A25 1.94242 -0.00031 0.00000 -0.00909 -0.00900 1.93342 A26 1.86463 0.00039 0.00000 0.00817 0.00872 1.87335 A27 1.96326 -0.00058 0.00000 0.00437 0.00325 1.96651 A28 1.86316 0.00001 0.00000 -0.00081 -0.00097 1.86219 A29 1.92447 0.00085 0.00000 -0.00340 -0.00286 1.92162 A30 1.90175 -0.00036 0.00000 0.00109 0.00117 1.90292 A31 1.96967 0.00023 0.00000 0.00605 0.00504 1.97471 A32 1.91796 -0.00033 0.00000 0.00201 0.00116 1.91913 A33 1.89817 0.00000 0.00000 -0.01017 -0.00945 1.88873 A34 1.90497 0.00016 0.00000 0.00079 0.00217 1.90714 A35 1.91300 -0.00018 0.00000 -0.00342 -0.00331 1.90969 A36 1.85665 0.00011 0.00000 0.00462 0.00428 1.86092 A37 1.83966 -0.00012 0.00000 -0.03973 -0.04041 1.79925 A38 1.90275 0.00001 0.00000 0.00597 0.00577 1.90853 A39 2.34993 0.00024 0.00000 0.00003 0.00000 2.34993 A40 2.03046 -0.00025 0.00000 -0.00580 -0.00582 2.02464 A41 1.84786 -0.00085 0.00000 0.00512 0.00525 1.85312 A42 1.83631 0.00049 0.00000 -0.00616 -0.00629 1.83002 A43 1.86089 -0.00005 0.00000 -0.00439 -0.00433 1.85656 A44 2.08132 -0.00006 0.00000 -0.00981 -0.00982 2.07150 A45 2.19935 0.00005 0.00000 0.03129 0.03065 2.23001 A46 1.89870 -0.00059 0.00000 -0.00370 -0.00505 1.89365 A47 1.66829 0.00078 0.00000 -0.02979 -0.02944 1.63884 A48 1.87484 -0.00061 0.00000 -0.00199 -0.00194 1.87290 A49 2.18808 0.00124 0.00000 0.01466 0.01368 2.20175 A50 2.13977 -0.00075 0.00000 -0.03141 -0.03153 2.10824 A51 1.89985 0.00063 0.00000 0.00214 0.00191 1.90176 A52 2.35557 -0.00003 0.00000 -0.00115 -0.00106 2.35450 A53 2.02772 -0.00060 0.00000 -0.00089 -0.00080 2.02692 A54 1.88533 0.00004 0.00000 -0.00150 -0.00163 1.88370 A55 0.97772 0.00091 0.00000 -0.01555 -0.01629 0.96143 A56 1.63805 0.00013 0.00000 -0.00387 -0.00436 1.63369 D1 -2.99457 -0.00005 0.00000 0.03882 0.03907 -2.95550 D2 0.56152 -0.00041 0.00000 -0.00809 -0.00857 0.55296 D3 -1.16491 0.00021 0.00000 -0.00166 -0.00171 -1.16662 D4 -1.30952 0.00008 0.00000 -0.03137 -0.03056 -1.34008 D5 -0.03928 0.00029 0.00000 0.06363 0.06314 0.02385 D6 -2.76638 -0.00007 0.00000 0.01672 0.01550 -2.75088 D7 1.79037 0.00056 0.00000 0.02315 0.02236 1.81273 D8 1.64576 0.00043 0.00000 -0.00656 -0.00649 1.63927 D9 -0.08024 0.00014 0.00000 0.03655 0.03673 -0.04351 D10 2.90220 0.00022 0.00000 0.05593 0.05558 2.95777 D11 -3.03940 0.00032 0.00000 0.03134 0.03049 -3.00891 D12 -0.05696 0.00041 0.00000 0.05071 0.04934 -0.00762 D13 -0.31452 -0.00034 0.00000 -0.05092 -0.05101 -0.36553 D14 -2.44511 -0.00047 0.00000 -0.05757 -0.05817 -2.50328 D15 1.81217 -0.00042 0.00000 -0.05845 -0.05857 1.75360 D16 -3.05327 -0.00061 0.00000 -0.09980 -0.10005 3.12987 D17 1.09933 -0.00073 0.00000 -0.10646 -0.10721 0.99212 D18 -0.92658 -0.00068 0.00000 -0.10733 -0.10761 -1.03418 D19 1.42683 -0.00005 0.00000 -0.07002 -0.07000 1.35683 D20 -0.70376 -0.00018 0.00000 -0.07668 -0.07715 -0.78091 D21 -2.72966 -0.00013 0.00000 -0.07755 -0.07755 -2.80722 D22 1.88658 -0.00025 0.00000 -0.06210 -0.06299 1.82359 D23 -0.24401 -0.00038 0.00000 -0.06876 -0.07014 -0.31415 D24 -2.26991 -0.00033 0.00000 -0.06963 -0.07054 -2.34045 D25 -0.77852 0.00026 0.00000 0.04263 0.04273 -0.73579 D26 1.18804 0.00005 0.00000 0.03723 0.03738 1.22542 D27 1.32716 0.00027 0.00000 0.04721 0.04725 1.37442 D28 -2.98946 0.00006 0.00000 0.04182 0.04191 -2.94755 D29 -2.91111 0.00025 0.00000 0.04390 0.04381 -2.86730 D30 -0.94455 0.00005 0.00000 0.03850 0.03847 -0.90608 D31 2.32526 -0.00007 0.00000 0.04905 0.04786 2.37313 D32 -1.90138 -0.00020 0.00000 0.03382 0.03450 -1.86688 D33 0.14100 0.00016 0.00000 0.03510 0.03483 0.17583 D34 2.91073 -0.00011 0.00000 0.02393 0.02366 2.93439 D35 -0.07380 0.00019 0.00000 0.02029 0.01968 -0.05412 D36 -0.61312 -0.00040 0.00000 -0.01016 -0.00981 -0.62293 D37 2.68554 -0.00010 0.00000 -0.01380 -0.01379 2.67175 D38 1.13933 -0.00003 0.00000 -0.01810 -0.01833 1.12100 D39 -1.84519 0.00027 0.00000 -0.02173 -0.02231 -1.86750 D40 1.08556 0.00020 0.00000 -0.02443 -0.02448 1.06109 D41 -1.89896 0.00050 0.00000 -0.02807 -0.02845 -1.92742 D42 2.98395 -0.00074 0.00000 -0.06119 -0.06136 2.92259 D43 -1.27160 -0.00066 0.00000 -0.06220 -0.06225 -1.33386 D44 0.81436 -0.00119 0.00000 -0.05303 -0.05316 0.76120 D45 -0.52637 -0.00078 0.00000 -0.09867 -0.09881 -0.62518 D46 1.50127 -0.00070 0.00000 -0.09968 -0.09970 1.40156 D47 -2.69595 -0.00123 0.00000 -0.09051 -0.09062 -2.78657 D48 1.22431 -0.00019 0.00000 -0.09279 -0.09302 1.13129 D49 -3.03124 -0.00011 0.00000 -0.09380 -0.09392 -3.12515 D50 -0.94527 -0.00064 0.00000 -0.08463 -0.08483 -1.03010 D51 0.83867 -0.00029 0.00000 -0.08362 -0.08370 0.75497 D52 2.86630 -0.00021 0.00000 -0.08463 -0.08460 2.78171 D53 -1.33092 -0.00074 0.00000 -0.07546 -0.07551 -1.40642 D54 -0.82726 0.00086 0.00000 0.05166 0.05176 -0.77550 D55 1.10218 0.00037 0.00000 0.03674 0.03712 1.13931 D56 -2.96473 0.00030 0.00000 0.06255 0.06173 -2.90300 D57 -1.03529 -0.00019 0.00000 0.04763 0.04709 -0.98820 D58 1.24572 0.00054 0.00000 0.06659 0.06585 1.31156 D59 -3.10803 0.00005 0.00000 0.05167 0.05121 -3.05682 D60 -0.33627 0.00028 0.00000 0.07611 0.07612 -0.26016 D61 1.80161 0.00013 0.00000 0.08337 0.08264 1.88425 D62 -2.45459 0.00025 0.00000 0.08745 0.08714 -2.36744 D63 -2.51573 0.00047 0.00000 0.08738 0.08767 -2.42806 D64 -0.37785 0.00032 0.00000 0.09464 0.09419 -0.28366 D65 1.64914 0.00044 0.00000 0.09872 0.09870 1.74784 D66 1.72797 0.00017 0.00000 0.08966 0.08979 1.81776 D67 -2.41734 0.00002 0.00000 0.09692 0.09632 -2.32102 D68 -0.39034 0.00015 0.00000 0.10100 0.10082 -0.28952 D69 0.27403 0.00037 0.00000 0.06442 0.06282 0.33685 D70 -1.89457 0.00019 0.00000 0.05496 0.05423 -1.84034 D71 2.32594 0.00026 0.00000 0.05603 0.05464 2.38058 D72 -0.19380 -0.00046 0.00000 -0.04712 -0.04648 -0.24028 D73 0.75393 -0.00018 0.00000 -0.01714 -0.01659 0.73734 D74 1.99493 0.00000 0.00000 -0.01653 -0.01663 1.97830 D75 0.04556 -0.00016 0.00000 -0.00995 -0.00997 0.03559 D76 -2.58140 -0.00008 0.00000 -0.04846 -0.04784 -2.62924 D77 -1.13622 -0.00043 0.00000 -0.04192 -0.04217 -1.17839 D78 -3.08559 -0.00059 0.00000 -0.03533 -0.03552 -3.12111 D79 0.57063 -0.00051 0.00000 -0.07385 -0.07338 0.49725 D80 -0.03156 0.00023 0.00000 0.02454 0.02450 -0.00706 D81 3.10174 0.00057 0.00000 0.04472 0.04474 -3.13670 D82 -0.21068 0.00119 0.00000 -0.04503 -0.04498 -0.25566 D83 -1.99765 0.00081 0.00000 -0.00914 -0.00914 -2.00680 D84 1.55880 0.00138 0.00000 0.04512 0.04557 1.60437 D85 1.74668 0.00043 0.00000 -0.04377 -0.04357 1.70310 D86 -0.04030 0.00005 0.00000 -0.00788 -0.00773 -0.04803 D87 -2.76703 0.00062 0.00000 0.04638 0.04698 -2.72005 D88 -1.95460 0.00030 0.00000 -0.01879 -0.01824 -1.97284 D89 2.54161 -0.00008 0.00000 0.01710 0.01760 2.55921 D90 -0.18513 0.00049 0.00000 0.07137 0.07232 -0.11281 D91 -2.72926 -0.00021 0.00000 0.01327 0.01341 -2.71585 D92 1.03486 -0.00007 0.00000 -0.01835 -0.01834 1.01652 D93 -1.92712 0.00058 0.00000 0.03907 0.03989 -1.88723 D94 1.22566 0.00021 0.00000 0.02721 0.02774 1.25340 D95 0.02252 0.00010 0.00000 0.02342 0.02326 0.04578 D96 -3.10789 -0.00027 0.00000 0.01157 0.01111 -3.09678 D97 2.76332 0.00012 0.00000 -0.01586 -0.01530 2.74802 D98 -0.36708 -0.00025 0.00000 -0.02772 -0.02745 -0.39453 D99 0.00637 -0.00021 0.00000 -0.02966 -0.02947 -0.02310 D100 3.13914 0.00009 0.00000 -0.02031 -0.01989 3.11925 Item Value Threshold Converged? Maximum Force 0.010618 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.255341 0.001800 NO RMS Displacement 0.052029 0.001200 NO Predicted change in Energy=-3.045797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052064 -1.595012 0.014961 2 6 0 -1.777487 -1.764330 0.535904 3 6 0 -2.756940 0.749035 0.352685 4 6 0 -3.556487 -0.299302 -0.109480 5 1 0 -3.526776 -2.490215 -0.415843 6 1 0 -4.486528 -0.180165 -0.684543 7 1 0 -3.018612 1.790323 0.101943 8 1 0 -1.293355 -2.753067 0.479736 9 6 0 -1.924336 0.520725 1.568890 10 1 0 -1.173537 1.343443 1.697069 11 1 0 -2.611722 0.568212 2.459972 12 6 0 -1.224126 -0.827642 1.554660 13 1 0 -0.125024 -0.673046 1.376843 14 1 0 -1.321707 -1.310339 2.565873 15 6 0 -1.449103 -1.332621 -2.355734 16 6 0 -0.772718 -0.830097 -1.124566 17 6 0 -1.100347 0.541022 -1.021387 18 6 0 -1.914342 0.892403 -2.215039 19 8 0 -2.119740 -0.268191 -2.986919 20 1 0 0.144675 -1.329851 -0.785719 21 1 0 -0.522698 1.303736 -0.494130 22 8 0 -1.526844 -2.416802 -2.909027 23 8 0 -2.416057 1.919060 -2.643926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387298 0.000000 3 C 2.386569 2.703682 0.000000 4 C 1.395992 2.393255 1.397098 0.000000 5 H 1.101059 2.119609 3.417020 2.212428 0.000000 6 H 2.132788 3.367191 2.220525 1.099940 2.515880 7 H 3.386618 3.790023 1.102554 2.168074 4.341583 8 H 2.156424 1.102333 3.797754 3.389676 2.420604 9 C 2.857063 2.511992 1.491478 2.480582 3.946231 10 H 3.872063 3.372138 2.160521 3.411845 4.969816 11 H 3.294165 3.136677 2.120010 2.871802 4.296698 12 C 2.510157 1.490455 2.506027 2.913488 3.456765 13 H 3.357425 2.151444 3.161991 3.758161 4.252968 14 H 3.095533 2.129464 3.346508 3.629594 3.891666 15 C 2.873765 2.942070 3.657768 3.248765 3.069190 16 C 2.660645 2.153953 2.934803 3.010235 3.292889 17 C 3.073411 2.863271 2.162323 2.751426 3.929713 18 C 3.529100 3.826832 2.706240 2.924069 4.156821 19 O 3.411886 3.842636 3.548765 3.216343 3.677985 20 H 3.306136 2.372797 3.746612 3.901017 3.868179 21 H 3.880670 3.471094 2.452881 3.452761 4.839905 22 O 3.398726 3.515123 4.708973 4.054716 3.197043 23 O 4.452290 4.907795 3.234941 3.555999 5.063572 6 7 8 9 10 6 H 0.000000 7 H 2.579954 0.000000 8 H 4.262831 4.874591 0.000000 9 C 3.483394 2.227387 3.507436 0.000000 10 H 4.355384 2.479603 4.275237 1.121157 0.000000 11 H 3.736702 2.686897 4.085379 1.126402 1.803159 12 C 4.009554 3.490604 2.206244 1.519405 2.176339 13 H 4.849222 4.008292 2.548781 2.167831 2.295245 14 H 4.675317 4.308660 2.536579 2.170238 2.796308 15 C 3.653353 4.272741 3.175187 4.366167 4.864409 16 C 3.795842 3.662645 2.557863 3.225779 3.584210 17 C 3.478477 2.549973 3.625141 2.718254 2.835355 18 C 3.179460 2.719205 4.575684 3.802152 4.007096 19 O 3.303085 3.819230 4.344562 4.627739 5.043056 20 H 4.772846 4.530985 2.386388 3.640003 3.879230 21 H 4.236764 2.611830 4.242638 2.614143 2.286159 22 O 4.325576 5.384349 3.413401 5.370177 5.956542 23 O 3.540167 2.814150 5.731186 4.465977 4.551860 11 12 13 14 15 11 H 0.000000 12 C 2.166431 0.000000 13 H 2.982877 1.124075 0.000000 14 H 2.281296 1.124753 1.803326 0.000000 15 C 5.306211 3.949278 4.015016 4.923306 0.000000 16 C 4.264519 2.716989 2.588671 3.761830 1.491912 17 C 3.795373 2.919689 2.859496 4.042891 2.326511 18 C 4.737844 4.200665 4.307424 5.297207 2.277494 19 O 5.532652 4.662730 4.815103 5.705824 1.407538 20 H 4.662068 2.757391 2.276138 3.658391 2.237204 21 H 3.692118 3.038473 2.750700 4.103099 3.357704 22 O 6.238062 4.747796 4.834714 5.589353 1.219682 23 O 5.283262 5.156860 5.304189 6.226446 3.404627 16 17 18 19 20 16 C 0.000000 17 C 1.413490 0.000000 18 C 2.336545 1.486897 0.000000 19 O 2.366129 2.357394 1.408889 0.000000 20 H 1.098263 2.259599 3.349764 3.331664 0.000000 21 H 2.239018 1.092433 2.251087 3.351939 2.732434 22 O 2.504124 3.534659 3.403324 2.230275 2.912709 23 O 3.544980 2.502542 1.220527 2.233722 4.534943 21 22 23 21 H 0.000000 22 O 4.547795 0.000000 23 O 2.930026 4.434036 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923920 -0.955604 1.304690 2 6 0 1.413138 -1.377716 0.077056 3 6 0 1.177675 1.280591 0.510489 4 6 0 0.772559 0.413962 1.528683 5 1 0 0.535881 -1.740600 1.972176 6 1 0 0.220969 0.712736 2.432203 7 1 0 0.901303 2.347001 0.555374 8 1 0 1.374799 -2.447633 -0.185518 9 6 0 2.376116 0.911979 -0.297207 10 1 0 2.456193 1.560061 -1.208564 11 1 0 3.284625 1.126414 0.333199 12 6 0 2.384991 -0.553987 -0.696526 13 1 0 2.170758 -0.640134 -1.796629 14 1 0 3.413551 -0.979381 -0.534740 15 6 0 -1.499107 -1.098505 -0.233830 16 6 0 -0.304657 -0.719636 -1.043490 17 6 0 -0.236114 0.691925 -1.016049 18 6 0 -1.416505 1.177408 -0.253262 19 8 0 -2.144543 0.067489 0.218975 20 1 0 0.023506 -1.393565 -1.846180 21 1 0 0.249576 1.328122 -1.759532 22 8 0 -2.014883 -2.155272 0.089961 23 8 0 -1.863481 2.275843 0.035425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585928 0.8646057 0.6564881 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 469.3396897509 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.013073 0.001114 -0.009623 Ang= -1.86 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) = -0.482068400717E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149392 -0.004925134 0.000872677 2 6 0.010577839 -0.000258532 0.001945313 3 6 -0.003812321 -0.000110380 -0.002453600 4 6 -0.000914480 -0.006942636 0.000384276 5 1 -0.006604326 0.004250574 -0.002589976 6 1 0.001022999 0.007563635 0.000019257 7 1 0.000166579 -0.000030348 0.001313713 8 1 0.000397418 -0.000627336 0.000590827 9 6 -0.001588225 0.001519001 0.000124498 10 1 0.000072507 0.000149647 -0.000576089 11 1 0.000010451 0.000642542 0.000125386 12 6 0.001654923 -0.000667313 0.000661911 13 1 0.000063236 -0.001327425 0.000482911 14 1 -0.000370200 0.000032419 0.000065562 15 6 -0.000042817 0.000065603 0.000253252 16 6 0.001056854 0.002676635 0.001058133 17 6 0.000325508 -0.002800664 -0.002035725 18 6 0.000376730 -0.001145322 0.000004733 19 8 0.000116059 -0.000082324 -0.000116096 20 1 -0.002287256 0.003632338 0.000361537 21 1 -0.000379681 -0.000486672 0.000386176 22 8 0.000246275 -0.002170782 -0.000753454 23 8 -0.000237465 0.001042473 -0.000125222 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577839 RMS 0.002407330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010022793 RMS 0.001578538 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11502 -0.00656 0.00311 0.00498 0.00716 Eigenvalues --- 0.00797 0.00988 0.01066 0.01265 0.01450 Eigenvalues --- 0.01607 0.01687 0.01959 0.02170 0.02249 Eigenvalues --- 0.02555 0.02830 0.02887 0.03073 0.03247 Eigenvalues --- 0.03338 0.03544 0.03635 0.03763 0.03867 Eigenvalues --- 0.04370 0.04709 0.05131 0.05259 0.06289 Eigenvalues --- 0.06723 0.06783 0.07268 0.07656 0.10085 Eigenvalues --- 0.11710 0.12478 0.14016 0.14434 0.20173 Eigenvalues --- 0.24185 0.27154 0.28019 0.30246 0.30707 Eigenvalues --- 0.31483 0.31834 0.32214 0.32294 0.32365 Eigenvalues --- 0.32597 0.33701 0.35812 0.36557 0.37848 Eigenvalues --- 0.42300 0.46279 0.46847 0.51715 0.55205 Eigenvalues --- 0.74335 0.91920 1.02085 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D87 1 0.55296 0.48295 -0.19619 0.19571 -0.17098 D88 R12 D97 D98 R23 1 0.16711 0.16227 0.15836 0.15786 -0.14226 RFO step: Lambda0=4.712875026D-06 Lambda=-9.99571297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.04723843 RMS(Int)= 0.00252789 Iteration 2 RMS(Cart)= 0.00252440 RMS(Int)= 0.00047646 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00047638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62161 0.01002 0.00000 0.03031 0.03018 2.65179 R2 2.63804 0.00098 0.00000 -0.00058 -0.00057 2.63747 R3 2.08070 0.00040 0.00000 -0.00145 -0.00145 2.07925 R4 2.08311 0.00071 0.00000 -0.00020 -0.00020 2.08291 R5 2.81655 0.00075 0.00000 0.01317 0.01222 2.82877 R6 4.07038 0.00018 0.00000 -0.00205 -0.00203 4.06835 R7 4.48394 -0.00063 0.00000 -0.02955 -0.02952 4.45442 R8 2.64013 -0.00331 0.00000 -0.01766 -0.01752 2.62261 R9 2.08353 -0.00037 0.00000 0.00114 0.00114 2.08467 R10 2.81849 -0.00006 0.00000 -0.01087 -0.01063 2.80786 R11 4.08620 0.00143 0.00000 -0.02831 -0.02847 4.05773 R12 4.63527 -0.00026 0.00000 -0.01271 -0.01286 4.62241 R13 2.07858 -0.00006 0.00000 0.00231 0.00231 2.08089 R14 2.11868 0.00009 0.00000 0.00130 0.00130 2.11998 R15 2.12859 0.00012 0.00000 -0.00036 -0.00036 2.12823 R16 2.87126 0.00204 0.00000 0.00529 0.00529 2.87655 R17 2.12419 -0.00033 0.00000 0.00056 0.00091 2.12510 R18 2.12548 0.00008 0.00000 0.00097 0.00097 2.12645 R19 4.30128 -0.00031 0.00000 0.03705 0.03769 4.33897 R20 2.81930 0.00069 0.00000 -0.00082 -0.00085 2.81846 R21 2.65986 0.00018 0.00000 0.00008 0.00015 2.66001 R22 2.30487 0.00226 0.00000 0.00141 0.00141 2.30627 R23 2.67111 -0.00231 0.00000 -0.00752 -0.00763 2.66348 R24 2.07542 -0.00183 0.00000 -0.01246 -0.01257 2.06285 R25 2.80983 0.00011 0.00000 0.00424 0.00421 2.81404 R26 2.06440 -0.00010 0.00000 0.00276 0.00266 2.06706 R27 2.66241 0.00057 0.00000 -0.00064 -0.00057 2.66185 R28 2.30646 0.00102 0.00000 0.00205 0.00205 2.30851 A1 2.07001 -0.00278 0.00000 -0.01059 -0.01112 2.05888 A2 2.03063 0.00975 0.00000 0.14226 0.14237 2.17301 A3 2.16998 -0.00700 0.00000 -0.13277 -0.13225 2.03773 A4 2.08730 0.00099 0.00000 0.03375 0.03357 2.12087 A5 2.11890 -0.00078 0.00000 -0.02740 -0.02717 2.09173 A6 1.65706 -0.00029 0.00000 -0.00015 0.00016 1.65722 A7 2.10919 -0.00033 0.00000 0.00698 0.00684 2.11604 A8 2.02135 -0.00016 0.00000 -0.00927 -0.00921 2.01214 A9 1.71619 -0.00001 0.00000 0.00125 0.00142 1.71761 A10 1.34906 0.00055 0.00000 0.00312 0.00346 1.35252 A11 1.65204 0.00014 0.00000 0.00619 0.00526 1.65730 A12 1.53567 -0.00023 0.00000 -0.00095 -0.00196 1.53371 A13 2.09165 -0.00046 0.00000 -0.00713 -0.00735 2.08430 A14 2.06504 0.00110 0.00000 0.01638 0.01614 2.08117 A15 1.72748 -0.00001 0.00000 0.00894 0.00937 1.73685 A16 2.18556 0.00007 0.00000 0.01151 0.01190 2.19746 A17 2.05161 -0.00082 0.00000 -0.01524 -0.01479 2.03682 A18 1.69931 0.00058 0.00000 0.01953 0.01975 1.71906 A19 1.49481 0.00023 0.00000 0.01247 0.01257 1.50738 A20 1.64664 -0.00014 0.00000 -0.01437 -0.01515 1.63150 A21 1.37724 -0.00015 0.00000 -0.01585 -0.01641 1.36083 A22 2.04900 0.00204 0.00000 0.01894 0.01864 2.06764 A23 2.04054 0.00666 0.00000 0.12020 0.12023 2.16078 A24 2.18410 -0.00877 0.00000 -0.14038 -0.14007 2.04403 A25 1.93342 -0.00007 0.00000 -0.00135 -0.00090 1.93252 A26 1.87335 -0.00044 0.00000 0.00230 0.00291 1.87627 A27 1.96651 0.00022 0.00000 -0.00300 -0.00481 1.96171 A28 1.86219 0.00004 0.00000 -0.00361 -0.00391 1.85827 A29 1.92162 -0.00042 0.00000 -0.00178 -0.00123 1.92038 A30 1.90292 0.00067 0.00000 0.00771 0.00827 1.91119 A31 1.97471 -0.00009 0.00000 0.02349 0.02195 1.99666 A32 1.91913 -0.00004 0.00000 -0.00351 -0.00450 1.91463 A33 1.88873 0.00010 0.00000 -0.01013 -0.00911 1.87962 A34 1.90714 -0.00039 0.00000 -0.00679 -0.00527 1.90187 A35 1.90969 0.00039 0.00000 -0.00740 -0.00709 1.90260 A36 1.86092 0.00004 0.00000 0.00317 0.00290 1.86382 A37 1.79925 -0.00014 0.00000 -0.03207 -0.03382 1.76542 A38 1.90853 -0.00055 0.00000 -0.00335 -0.00351 1.90502 A39 2.34993 -0.00028 0.00000 0.00030 0.00032 2.35025 A40 2.02464 0.00083 0.00000 0.00287 0.00289 2.02753 A41 1.85312 -0.00027 0.00000 -0.00395 -0.00387 1.84924 A42 1.83002 0.00020 0.00000 0.01759 0.01747 1.84749 A43 1.85656 0.00071 0.00000 0.00693 0.00698 1.86354 A44 2.07150 0.00016 0.00000 0.00424 0.00466 2.07615 A45 2.23001 -0.00089 0.00000 -0.01241 -0.01287 2.21714 A46 1.89365 0.00096 0.00000 -0.00245 -0.00298 1.89067 A47 1.63884 0.00009 0.00000 0.02345 0.02402 1.66286 A48 1.87290 0.00012 0.00000 -0.00475 -0.00473 1.86817 A49 2.20175 -0.00029 0.00000 -0.00475 -0.00474 2.19701 A50 2.10824 0.00011 0.00000 -0.00261 -0.00302 2.10522 A51 1.90176 -0.00003 0.00000 0.00154 0.00141 1.90318 A52 2.35450 -0.00038 0.00000 -0.00322 -0.00316 2.35134 A53 2.02692 0.00041 0.00000 0.00169 0.00174 2.02866 A54 1.88370 -0.00026 0.00000 -0.00030 -0.00034 1.88336 A55 0.96143 0.00021 0.00000 0.00153 0.00083 0.96227 A56 1.63369 0.00119 0.00000 0.04962 0.04879 1.68248 D1 -2.95550 0.00001 0.00000 -0.00127 -0.00174 -2.95723 D2 0.55296 -0.00011 0.00000 0.00968 0.00898 0.56194 D3 -1.16662 0.00004 0.00000 0.00734 0.00751 -1.15911 D4 -1.34008 0.00115 0.00000 0.02800 0.02857 -1.31151 D5 0.02385 -0.00092 0.00000 -0.02108 -0.02190 0.00195 D6 -2.75088 -0.00104 0.00000 -0.01012 -0.01118 -2.76206 D7 1.81273 -0.00089 0.00000 -0.01247 -0.01266 1.80007 D8 1.63927 0.00022 0.00000 0.00819 0.00841 1.64768 D9 -0.04351 0.00016 0.00000 0.01991 0.01997 -0.02354 D10 2.95777 -0.00111 0.00000 -0.00115 -0.00146 2.95631 D11 -3.00891 -0.00054 0.00000 0.01277 0.01197 -2.99694 D12 -0.00762 -0.00181 0.00000 -0.00830 -0.00946 -0.01708 D13 -0.36553 -0.00019 0.00000 -0.07610 -0.07598 -0.44152 D14 -2.50328 0.00040 0.00000 -0.08123 -0.08132 -2.58459 D15 1.75360 0.00032 0.00000 -0.07738 -0.07726 1.67634 D16 3.12987 -0.00054 0.00000 -0.07431 -0.07478 3.05508 D17 0.99212 0.00005 0.00000 -0.07944 -0.08012 0.91200 D18 -1.03418 -0.00003 0.00000 -0.07559 -0.07606 -1.11025 D19 1.35683 -0.00057 0.00000 -0.07719 -0.07734 1.27949 D20 -0.78091 0.00002 0.00000 -0.08231 -0.08267 -0.86358 D21 -2.80722 -0.00006 0.00000 -0.07847 -0.07862 -2.88584 D22 1.82359 -0.00106 0.00000 -0.07888 -0.07920 1.74440 D23 -0.31415 -0.00047 0.00000 -0.08401 -0.08453 -0.39868 D24 -2.34045 -0.00055 0.00000 -0.08017 -0.08048 -2.42093 D25 -0.73579 -0.00169 0.00000 -0.04096 -0.04078 -0.77657 D26 1.22542 -0.00092 0.00000 -0.02739 -0.02710 1.19832 D27 1.37442 -0.00074 0.00000 -0.00607 -0.00592 1.36850 D28 -2.94755 0.00003 0.00000 0.00751 0.00776 -2.93979 D29 -2.86730 -0.00088 0.00000 -0.01408 -0.01403 -2.88133 D30 -0.90608 -0.00011 0.00000 -0.00051 -0.00035 -0.90643 D31 2.37313 -0.00103 0.00000 0.01289 0.01197 2.38510 D32 -1.86688 0.00041 0.00000 0.05433 0.05365 -1.81323 D33 0.17583 0.00022 0.00000 0.04449 0.04410 0.21993 D34 2.93439 0.00007 0.00000 0.01711 0.01738 2.95177 D35 -0.05412 -0.00001 0.00000 0.01546 0.01520 -0.03892 D36 -0.62293 -0.00060 0.00000 -0.00222 -0.00169 -0.62462 D37 2.67175 -0.00068 0.00000 -0.00387 -0.00388 2.66787 D38 1.12100 -0.00048 0.00000 -0.00965 -0.00976 1.11124 D39 -1.86750 -0.00056 0.00000 -0.01129 -0.01195 -1.87945 D40 1.06109 0.00009 0.00000 -0.00418 -0.00425 1.05684 D41 -1.92742 0.00001 0.00000 -0.00582 -0.00644 -1.93386 D42 2.92259 0.00037 0.00000 -0.07443 -0.07462 2.84797 D43 -1.33386 0.00013 0.00000 -0.07815 -0.07810 -1.41196 D44 0.76120 0.00081 0.00000 -0.06886 -0.06882 0.69238 D45 -0.62518 -0.00021 0.00000 -0.09160 -0.09167 -0.71685 D46 1.40156 -0.00045 0.00000 -0.09532 -0.09515 1.30641 D47 -2.78657 0.00023 0.00000 -0.08604 -0.08586 -2.87243 D48 1.13129 0.00024 0.00000 -0.07981 -0.07984 1.05145 D49 -3.12515 0.00000 0.00000 -0.08353 -0.08332 3.07471 D50 -1.03010 0.00068 0.00000 -0.07425 -0.07403 -1.10413 D51 0.75497 0.00022 0.00000 -0.08150 -0.08172 0.67325 D52 2.78171 -0.00002 0.00000 -0.08521 -0.08520 2.69651 D53 -1.40642 0.00066 0.00000 -0.07593 -0.07592 -1.48234 D54 -0.77550 -0.00146 0.00000 -0.01455 -0.01468 -0.79018 D55 1.13931 -0.00111 0.00000 -0.01121 -0.01117 1.12813 D56 -2.90300 -0.00113 0.00000 -0.01456 -0.01497 -2.91797 D57 -0.98820 -0.00078 0.00000 -0.01122 -0.01146 -0.99966 D58 1.31156 -0.00036 0.00000 0.00064 0.00009 1.31165 D59 -3.05682 0.00000 0.00000 0.00398 0.00359 -3.05323 D60 -0.26016 0.00049 0.00000 0.10095 0.10131 -0.15885 D61 1.88425 0.00010 0.00000 0.10770 0.10688 1.99113 D62 -2.36744 0.00014 0.00000 0.10348 0.10343 -2.26401 D63 -2.42806 0.00073 0.00000 0.10623 0.10687 -2.32120 D64 -0.28366 0.00034 0.00000 0.11298 0.11244 -0.17122 D65 1.74784 0.00038 0.00000 0.10876 0.10899 1.85683 D66 1.81776 0.00053 0.00000 0.10711 0.10747 1.92524 D67 -2.32102 0.00014 0.00000 0.11387 0.11304 -2.20797 D68 -0.28952 0.00018 0.00000 0.10964 0.10960 -0.17992 D69 0.33685 0.00047 0.00000 0.08261 0.08113 0.41799 D70 -1.84034 0.00087 0.00000 0.06000 0.06011 -1.78023 D71 2.38058 0.00059 0.00000 0.07056 0.06964 2.45022 D72 -0.24028 -0.00040 0.00000 -0.06061 -0.06000 -0.30028 D73 0.73734 -0.00081 0.00000 -0.08772 -0.08765 0.64970 D74 1.97830 0.00050 0.00000 0.00521 0.00509 1.98339 D75 0.03559 0.00008 0.00000 -0.01584 -0.01594 0.01965 D76 -2.62924 0.00038 0.00000 -0.00984 -0.00981 -2.63904 D77 -1.17839 0.00019 0.00000 -0.01162 -0.01170 -1.19009 D78 -3.12111 -0.00022 0.00000 -0.03268 -0.03273 3.12935 D79 0.49725 0.00008 0.00000 -0.02668 -0.02659 0.47066 D80 -0.00706 0.00011 0.00000 0.02139 0.02135 0.01428 D81 -3.13670 0.00036 0.00000 0.03473 0.03466 -3.10204 D82 -0.25566 0.00023 0.00000 0.02195 0.02222 -0.23344 D83 -2.00680 -0.00029 0.00000 -0.00151 -0.00167 -2.00846 D84 1.60437 -0.00022 0.00000 0.02563 0.02548 1.62985 D85 1.70310 0.00030 0.00000 0.02783 0.02840 1.73150 D86 -0.04803 -0.00021 0.00000 0.00437 0.00451 -0.04352 D87 -2.72005 -0.00015 0.00000 0.03151 0.03166 -2.68839 D88 -1.97284 0.00042 0.00000 0.02802 0.02876 -1.94408 D89 2.55921 -0.00010 0.00000 0.00456 0.00487 2.56408 D90 -0.11281 -0.00003 0.00000 0.03170 0.03202 -0.08079 D91 -2.71585 0.00065 0.00000 0.03648 0.03720 -2.67865 D92 1.01652 0.00044 0.00000 0.03645 0.03711 1.05363 D93 -1.88723 -0.00081 0.00000 0.00351 0.00375 -1.88347 D94 1.25340 -0.00070 0.00000 0.00836 0.00859 1.26199 D95 0.04578 0.00027 0.00000 0.00842 0.00829 0.05406 D96 -3.09678 0.00038 0.00000 0.01326 0.01312 -3.08366 D97 2.74802 0.00008 0.00000 -0.01762 -0.01766 2.73037 D98 -0.39453 0.00019 0.00000 -0.01277 -0.01282 -0.40735 D99 -0.02310 -0.00021 0.00000 -0.01849 -0.01843 -0.04153 D100 3.11925 -0.00030 0.00000 -0.02231 -0.02225 3.09699 Item Value Threshold Converged? Maximum Force 0.010023 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.207667 0.001800 NO RMS Displacement 0.047200 0.001200 NO Predicted change in Energy=-6.008621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048341 -1.628131 0.009549 2 6 0 -1.753748 -1.794785 0.524738 3 6 0 -2.764637 0.720308 0.362939 4 6 0 -3.553745 -0.330487 -0.083382 5 1 0 -3.632433 -2.423226 -0.477592 6 1 0 -4.478435 -0.070272 -0.621707 7 1 0 -3.064065 1.757435 0.135626 8 1 0 -1.230888 -2.763383 0.466967 9 6 0 -1.895830 0.521554 1.551819 10 1 0 -1.112188 1.322270 1.609195 11 1 0 -2.541509 0.640520 2.466857 12 6 0 -1.239906 -0.851988 1.567750 13 1 0 -0.128290 -0.727600 1.451731 14 1 0 -1.410539 -1.328042 2.572977 15 6 0 -1.413245 -1.336874 -2.356037 16 6 0 -0.771737 -0.808340 -1.117658 17 6 0 -1.131910 0.550908 -1.021335 18 6 0 -1.941724 0.874306 -2.228442 19 8 0 -2.117845 -0.296826 -2.991040 20 1 0 0.150726 -1.270862 -0.761640 21 1 0 -0.561685 1.330373 -0.507750 22 8 0 -1.429392 -2.419768 -2.918639 23 8 0 -2.454504 1.890191 -2.672701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403269 0.000000 3 C 2.391765 2.715468 0.000000 4 C 1.395689 2.398743 1.387828 0.000000 5 H 1.100293 2.220148 3.367694 2.130997 0.000000 6 H 2.206938 3.422309 2.128767 1.101161 2.504571 7 H 3.387949 3.806127 1.103159 2.155729 4.263449 8 H 2.191156 1.102226 3.807796 3.408450 2.602943 9 C 2.885831 2.537816 1.485855 2.479625 3.975679 10 H 3.874586 3.362094 2.155481 3.399650 4.973434 11 H 3.382605 3.212959 2.117220 2.910532 4.387075 12 C 2.510144 1.496921 2.499698 2.889992 3.518010 13 H 3.378985 2.154138 3.198786 3.774654 4.344703 14 H 3.056732 2.128597 3.303572 3.555938 3.929657 15 C 2.890393 2.936748 3.667573 3.280171 3.103790 16 C 2.669378 2.152878 2.915576 3.006267 3.346807 17 C 3.079552 2.877377 2.147257 2.742609 3.923486 18 C 3.534883 3.839190 2.723263 2.941330 4.098498 19 O 3.411998 3.838899 3.563997 3.243057 3.623945 20 H 3.310046 2.357178 3.705237 3.881681 3.964961 21 H 3.899206 3.500523 2.446074 3.448329 4.849732 22 O 3.438309 3.514634 4.734101 4.112986 3.288177 23 O 4.463821 4.928866 3.268015 3.583897 4.981123 6 7 8 9 10 6 H 0.000000 7 H 2.431976 0.000000 8 H 4.357134 4.889593 0.000000 9 C 3.426999 2.213093 3.522764 0.000000 10 H 4.271734 2.484069 4.243976 1.121843 0.000000 11 H 3.714314 2.637271 4.159789 1.126210 1.800924 12 C 3.986586 3.491078 2.205728 1.522205 2.178400 13 H 4.863639 4.065256 2.515928 2.166703 2.279214 14 H 4.604343 4.265559 2.554948 2.167781 2.835849 15 C 3.742669 4.302132 3.168207 4.354077 4.783800 16 C 3.811866 3.661788 2.558134 3.187211 3.477230 17 C 3.427069 2.554895 3.634469 2.684317 2.741363 18 C 3.147813 2.761953 4.582936 3.796962 3.951741 19 O 3.352230 3.858932 4.339171 4.621321 4.979455 20 H 4.784363 4.506723 2.376121 3.571169 3.733650 21 H 4.161216 2.618820 4.261074 2.583788 2.187367 22 O 4.482487 5.426759 3.408783 5.371586 5.882580 23 O 3.485153 2.876785 5.745476 4.475696 4.523160 11 12 13 14 15 11 H 0.000000 12 C 2.174890 0.000000 13 H 2.953957 1.124554 0.000000 14 H 2.272794 1.125267 1.806069 0.000000 15 C 5.333233 3.957432 4.064655 4.929023 0.000000 16 C 4.252062 2.726261 2.649963 3.781395 1.491464 17 C 3.763307 2.946717 2.959373 4.065362 2.329013 18 C 4.739223 4.228914 4.404352 5.309060 2.277035 19 O 5.553984 4.675633 4.886932 5.702804 1.407619 20 H 4.617869 2.745063 2.296083 3.682457 2.234383 21 H 3.639215 3.087132 2.874483 4.156754 3.354926 22 O 6.293309 4.756209 4.863788 5.599113 1.220427 23 O 5.290019 5.193864 5.410641 6.242117 3.405649 16 17 18 19 20 16 C 0.000000 17 C 1.409453 0.000000 18 C 2.331096 1.489126 0.000000 19 O 2.362882 2.360182 1.408589 0.000000 20 H 1.091611 2.243088 3.336406 3.326468 0.000000 21 H 2.233876 1.093842 2.252396 3.352035 2.708951 22 O 2.504545 3.537397 3.404377 2.232957 2.910224 23 O 3.540047 2.503986 1.221610 2.235558 4.520137 21 22 23 21 H 0.000000 22 O 4.541901 0.000000 23 O 2.929705 4.437013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927680 -0.940399 1.332644 2 6 0 1.405585 -1.397393 0.094933 3 6 0 1.193097 1.281173 0.487237 4 6 0 0.808078 0.437513 1.519741 5 1 0 0.486663 -1.585535 2.107207 6 1 0 0.291862 0.896817 2.377130 7 1 0 0.941221 2.353827 0.541385 8 1 0 1.363104 -2.463666 -0.181035 9 6 0 2.358935 0.910868 -0.356244 10 1 0 2.363950 1.503417 -1.308816 11 1 0 3.290095 1.202485 0.206117 12 6 0 2.399235 -0.578433 -0.668439 13 1 0 2.242890 -0.724867 -1.772402 14 1 0 3.424816 -0.975329 -0.429940 15 6 0 -1.498443 -1.104731 -0.229821 16 6 0 -0.299991 -0.713565 -1.026794 17 6 0 -0.237342 0.694290 -1.002771 18 6 0 -1.427472 1.171145 -0.245343 19 8 0 -2.144428 0.057069 0.233123 20 1 0 0.040937 -1.373273 -1.826899 21 1 0 0.231064 1.328200 -1.761219 22 8 0 -2.023788 -2.166244 0.064531 23 8 0 -1.888380 2.268565 0.029547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564108 0.8603166 0.6529897 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 468.8907401131 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005981 -0.001342 -0.000671 Ang= 0.71 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) = -0.486798491764E-01 A.U. after 15 cycles NFock= 14 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 6 0.000962508 0.003447071 0.000098279 2 6 -0.007715313 0.005866187 -0.005136424 3 6 0.007549418 0.010265817 0.002479085 4 6 -0.003176550 -0.000745887 -0.000934121 5 1 0.005364072 -0.005092433 0.002102408 6 1 -0.001144683 -0.007018114 -0.001614684 7 1 0.000884039 0.000750074 0.000200958 8 1 -0.002795388 -0.000309098 -0.000682657 9 6 0.000846146 -0.001914320 0.002467290 10 1 0.000022174 0.000057632 0.000172197 11 1 0.000307214 -0.000245982 0.000321742 12 6 0.001078031 -0.002550878 -0.000013428 13 1 -0.000595573 -0.001602886 0.000149554 14 1 0.000055432 -0.000225470 -0.000177963 15 6 0.000581767 -0.000609565 -0.000360264 16 6 -0.000336530 -0.003553668 0.002755742 17 6 -0.002888488 0.003052978 -0.003078700 18 6 -0.000678011 0.001543973 0.000094625 19 8 0.000252648 0.000165662 -0.000574363 20 1 0.002134284 0.001034526 0.000969856 21 1 -0.000740520 -0.000544864 -0.000329858 22 8 -0.000412308 -0.000345192 0.000360043 23 8 0.000445634 -0.001425565 0.000730684 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265817 RMS 0.002742579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011111441 RMS 0.001780973 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 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 --- -0.11509 -0.00615 0.00292 0.00659 0.00721 Eigenvalues --- 0.00823 0.01010 0.01068 0.01267 0.01454 Eigenvalues --- 0.01605 0.01693 0.01959 0.02175 0.02260 Eigenvalues --- 0.02593 0.02847 0.02931 0.03074 0.03304 Eigenvalues --- 0.03341 0.03548 0.03662 0.03775 0.03912 Eigenvalues --- 0.04391 0.04707 0.05182 0.05285 0.06297 Eigenvalues --- 0.06786 0.07197 0.07623 0.09230 0.10327 Eigenvalues --- 0.11721 0.12535 0.14032 0.14432 0.20197 Eigenvalues --- 0.24366 0.27328 0.28109 0.30297 0.30730 Eigenvalues --- 0.31510 0.31846 0.32215 0.32308 0.32367 Eigenvalues --- 0.32609 0.33747 0.35866 0.36600 0.37900 Eigenvalues --- 0.42326 0.46440 0.47837 0.51751 0.55202 Eigenvalues --- 0.74352 0.91924 1.02087 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 D87 1 -0.55394 -0.48268 -0.19656 0.19643 0.17192 D88 R12 D97 D98 R23 1 -0.16421 -0.16324 -0.15938 -0.15840 0.14302 RFO step: Lambda0=3.694499842D-05 Lambda=-8.63787709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06693945 RMS(Int)= 0.00362826 Iteration 2 RMS(Cart)= 0.00371283 RMS(Int)= 0.00139460 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00139458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65179 -0.00981 0.00000 -0.01416 -0.01377 2.63803 R2 2.63747 -0.00107 0.00000 -0.00454 -0.00316 2.63431 R3 2.07925 -0.00010 0.00000 0.00171 0.00171 2.08096 R4 2.08291 -0.00102 0.00000 0.00217 0.00217 2.08507 R5 2.82877 -0.00077 0.00000 -0.03894 -0.03966 2.78912 R6 4.06835 -0.00090 0.00000 -0.04748 -0.04906 4.01928 R7 4.45442 0.00032 0.00000 0.03845 0.03571 4.49013 R8 2.62261 0.01111 0.00000 0.03032 0.03123 2.65384 R9 2.08467 0.00042 0.00000 -0.00409 -0.00409 2.08058 R10 2.80786 0.00296 0.00000 0.02882 0.02837 2.83623 R11 4.05773 -0.00066 0.00000 0.05115 0.05203 4.10975 R12 4.62241 -0.00089 0.00000 -0.04406 -0.04494 4.57747 R13 2.08089 0.00009 0.00000 -0.00088 -0.00088 2.08001 R14 2.11998 0.00007 0.00000 0.00224 0.00224 2.12222 R15 2.12823 0.00006 0.00000 -0.00157 -0.00157 2.12665 R16 2.87655 0.00049 0.00000 0.01072 0.00941 2.88596 R17 2.12510 -0.00077 0.00000 -0.01002 -0.00788 2.11722 R18 2.12645 -0.00007 0.00000 0.00239 0.00239 2.12884 R19 4.33897 -0.00074 0.00000 -0.01615 -0.01388 4.32509 R20 2.81846 0.00016 0.00000 0.00130 0.00145 2.81990 R21 2.66001 0.00070 0.00000 0.00132 0.00087 2.66088 R22 2.30627 0.00015 0.00000 -0.00222 -0.00222 2.30405 R23 2.66348 0.00257 0.00000 -0.00384 -0.00332 2.66016 R24 2.06285 0.00117 0.00000 0.00647 0.00832 2.07117 R25 2.81404 -0.00051 0.00000 -0.00571 -0.00554 2.80850 R26 2.06706 -0.00007 0.00000 -0.00630 -0.00585 2.06121 R27 2.66185 0.00069 0.00000 0.00851 0.00807 2.66991 R28 2.30851 -0.00164 0.00000 0.00163 0.00163 2.31014 A1 2.05888 0.00285 0.00000 -0.00284 -0.00407 2.05481 A2 2.17301 -0.00913 0.00000 -0.10412 -0.10346 2.06955 A3 2.03773 0.00631 0.00000 0.10800 0.10854 2.14627 A4 2.12087 -0.00246 0.00000 -0.04930 -0.04911 2.07176 A5 2.09173 0.00216 0.00000 0.02189 0.02143 2.11316 A6 1.65722 0.00066 0.00000 0.02090 0.02209 1.67931 A7 2.11604 0.00080 0.00000 0.03437 0.03323 2.14927 A8 2.01214 -0.00013 0.00000 0.01394 0.01391 2.02605 A9 1.71761 0.00002 0.00000 -0.01986 -0.02086 1.69675 A10 1.35252 0.00033 0.00000 0.02844 0.03051 1.38303 A11 1.65730 0.00058 0.00000 0.03771 0.03496 1.69226 A12 1.53371 -0.00030 0.00000 -0.02478 -0.02566 1.50805 A13 2.08430 0.00174 0.00000 0.02466 0.02503 2.10932 A14 2.08117 -0.00242 0.00000 -0.01037 -0.01025 2.07093 A15 1.73685 -0.00131 0.00000 -0.03356 -0.03262 1.70422 A16 2.19746 -0.00129 0.00000 -0.02697 -0.02693 2.17053 A17 2.03682 0.00085 0.00000 -0.00592 -0.00626 2.03056 A18 1.71906 -0.00028 0.00000 0.01465 0.01526 1.73432 A19 1.50738 -0.00036 0.00000 -0.01476 -0.01408 1.49330 A20 1.63150 0.00114 0.00000 -0.00131 -0.00394 1.62755 A21 1.36083 0.00146 0.00000 0.01930 0.01772 1.37854 A22 2.06764 -0.00249 0.00000 -0.00111 -0.00192 2.06572 A23 2.16078 -0.00614 0.00000 -0.10209 -0.10155 2.05922 A24 2.04403 0.00859 0.00000 0.09972 0.09977 2.14380 A25 1.93252 0.00005 0.00000 -0.01930 -0.01915 1.91337 A26 1.87627 0.00070 0.00000 0.00705 0.00834 1.88460 A27 1.96171 -0.00067 0.00000 0.02239 0.01977 1.98148 A28 1.85827 -0.00019 0.00000 -0.00281 -0.00322 1.85505 A29 1.92038 0.00039 0.00000 -0.00866 -0.00764 1.91274 A30 1.91119 -0.00027 0.00000 0.00055 0.00098 1.91217 A31 1.99666 0.00025 0.00000 -0.01865 -0.01952 1.97714 A32 1.91463 0.00041 0.00000 0.00582 0.00550 1.92013 A33 1.87962 -0.00038 0.00000 -0.00374 -0.00387 1.87575 A34 1.90187 -0.00028 0.00000 0.02166 0.02184 1.92371 A35 1.90260 0.00004 0.00000 0.00190 0.00209 1.90469 A36 1.86382 -0.00006 0.00000 -0.00684 -0.00591 1.85792 A37 1.76542 0.00016 0.00000 -0.01571 -0.02006 1.74536 A38 1.90502 -0.00018 0.00000 -0.00346 -0.00307 1.90195 A39 2.35025 -0.00008 0.00000 -0.00477 -0.00499 2.34527 A40 2.02753 0.00026 0.00000 0.00839 0.00820 2.03574 A41 1.84924 -0.00041 0.00000 -0.03818 -0.03574 1.81350 A42 1.84749 0.00035 0.00000 0.00969 0.00784 1.85534 A43 1.86354 -0.00028 0.00000 0.00029 -0.00003 1.86351 A44 2.07615 0.00060 0.00000 0.03127 0.03124 2.10739 A45 2.21714 -0.00048 0.00000 -0.04171 -0.04069 2.17644 A46 1.89067 -0.00059 0.00000 0.00763 0.00442 1.89509 A47 1.66286 0.00064 0.00000 0.04309 0.04527 1.70813 A48 1.86817 0.00008 0.00000 0.00676 0.00643 1.87460 A49 2.19701 -0.00014 0.00000 -0.02342 -0.02259 2.17442 A50 2.10522 0.00017 0.00000 0.02144 0.02100 2.12622 A51 1.90318 -0.00010 0.00000 -0.00619 -0.00578 1.89739 A52 2.35134 0.00006 0.00000 0.00346 0.00324 2.35458 A53 2.02866 0.00004 0.00000 0.00270 0.00249 2.03115 A54 1.88336 0.00050 0.00000 0.00319 0.00297 1.88633 A55 0.96227 -0.00013 0.00000 -0.01153 -0.01134 0.95093 A56 1.68248 0.00056 0.00000 0.08672 0.07720 1.75968 D1 -2.95723 -0.00028 0.00000 -0.01417 -0.01266 -2.96990 D2 0.56194 0.00105 0.00000 0.02449 0.02439 0.58633 D3 -1.15911 -0.00040 0.00000 -0.03571 -0.03483 -1.19395 D4 -1.31151 -0.00092 0.00000 0.01447 0.01597 -1.29554 D5 0.00195 0.00064 0.00000 0.00456 0.00526 0.00722 D6 -2.76206 0.00198 0.00000 0.04321 0.04232 -2.71974 D7 1.80007 0.00053 0.00000 -0.01698 -0.01691 1.78317 D8 1.64768 0.00001 0.00000 0.03320 0.03389 1.68157 D9 -0.02354 0.00020 0.00000 0.03552 0.03517 0.01163 D10 2.95631 0.00070 0.00000 0.01915 0.02036 2.97668 D11 -2.99694 0.00096 0.00000 0.03968 0.03922 -2.95772 D12 -0.01708 0.00145 0.00000 0.02331 0.02441 0.00733 D13 -0.44152 -0.00117 0.00000 -0.09792 -0.09733 -0.53885 D14 -2.58459 -0.00130 0.00000 -0.11744 -0.11607 -2.70066 D15 1.67634 -0.00123 0.00000 -0.11032 -0.10981 1.56653 D16 3.05508 0.00061 0.00000 -0.04815 -0.04798 3.00710 D17 0.91200 0.00048 0.00000 -0.06766 -0.06672 0.84528 D18 -1.11025 0.00055 0.00000 -0.06055 -0.06046 -1.17071 D19 1.27949 0.00032 0.00000 -0.04735 -0.04522 1.23427 D20 -0.86358 0.00019 0.00000 -0.06686 -0.06396 -0.92754 D21 -2.88584 0.00026 0.00000 -0.05975 -0.05770 -2.94354 D22 1.74440 0.00037 0.00000 -0.06530 -0.06676 1.67764 D23 -0.39868 0.00024 0.00000 -0.08481 -0.08550 -0.48418 D24 -2.42093 0.00031 0.00000 -0.07770 -0.07924 -2.50017 D25 -0.77657 0.00139 0.00000 -0.05945 -0.05925 -0.83582 D26 1.19832 0.00105 0.00000 -0.07140 -0.07125 1.12707 D27 1.36850 -0.00099 0.00000 -0.10934 -0.10905 1.25945 D28 -2.93979 -0.00133 0.00000 -0.12129 -0.12105 -3.06084 D29 -2.88133 -0.00100 0.00000 -0.09058 -0.09142 -2.97275 D30 -0.90643 -0.00133 0.00000 -0.10253 -0.10343 -1.00986 D31 2.38510 0.00255 0.00000 0.06796 0.06649 2.45159 D32 -1.81323 -0.00008 0.00000 0.02941 0.03018 -1.78305 D33 0.21993 -0.00018 0.00000 0.04612 0.04623 0.26617 D34 2.95177 -0.00037 0.00000 -0.00839 -0.00897 2.94280 D35 -0.03892 0.00046 0.00000 0.02503 0.02576 -0.01316 D36 -0.62462 0.00030 0.00000 0.01142 0.01183 -0.61279 D37 2.66787 0.00113 0.00000 0.04484 0.04656 2.71444 D38 1.11124 0.00022 0.00000 -0.01283 -0.01422 1.09703 D39 -1.87945 0.00105 0.00000 0.02058 0.02052 -1.85893 D40 1.05684 -0.00041 0.00000 0.01273 0.01127 1.06810 D41 -1.93386 0.00042 0.00000 0.04615 0.04600 -1.88785 D42 2.84797 -0.00092 0.00000 -0.09322 -0.09395 2.75402 D43 -1.41196 -0.00072 0.00000 -0.10284 -0.10328 -1.51524 D44 0.69238 -0.00099 0.00000 -0.08382 -0.08386 0.60852 D45 -0.71685 -0.00003 0.00000 -0.06640 -0.06632 -0.78316 D46 1.30641 0.00017 0.00000 -0.07603 -0.07565 1.23077 D47 -2.87243 -0.00010 0.00000 -0.05701 -0.05623 -2.92867 D48 1.05145 0.00039 0.00000 -0.05148 -0.05216 0.99930 D49 3.07471 0.00059 0.00000 -0.06110 -0.06149 3.01322 D50 -1.10413 0.00032 0.00000 -0.04208 -0.04208 -1.14621 D51 0.67325 0.00009 0.00000 -0.07109 -0.07107 0.60218 D52 2.69651 0.00030 0.00000 -0.08072 -0.08040 2.61611 D53 -1.48234 0.00003 0.00000 -0.06170 -0.06098 -1.54332 D54 -0.79018 0.00081 0.00000 -0.09061 -0.09006 -0.88023 D55 1.12813 0.00101 0.00000 -0.06506 -0.06387 1.06426 D56 -2.91797 -0.00058 0.00000 -0.11140 -0.11138 -3.02934 D57 -0.99966 -0.00038 0.00000 -0.08585 -0.08520 -1.08485 D58 1.31165 -0.00163 0.00000 -0.10724 -0.10641 1.20524 D59 -3.05323 -0.00144 0.00000 -0.08169 -0.08023 -3.13346 D60 -0.15885 -0.00052 0.00000 0.11022 0.10931 -0.04954 D61 1.99113 -0.00002 0.00000 0.12124 0.11919 2.11031 D62 -2.26401 -0.00023 0.00000 0.12611 0.12556 -2.13844 D63 -2.32120 -0.00040 0.00000 0.12565 0.12580 -2.19539 D64 -0.17122 0.00010 0.00000 0.13666 0.13568 -0.03554 D65 1.85683 -0.00011 0.00000 0.14154 0.14206 1.99889 D66 1.92524 -0.00024 0.00000 0.13375 0.13353 2.05877 D67 -2.20797 0.00026 0.00000 0.14476 0.14341 -2.06457 D68 -0.17992 0.00005 0.00000 0.14964 0.14979 -0.03013 D69 0.41799 -0.00013 0.00000 0.09313 0.09380 0.51178 D70 -1.78023 -0.00054 0.00000 0.09773 0.09946 -1.68077 D71 2.45022 -0.00041 0.00000 0.08794 0.08879 2.53901 D72 -0.30028 0.00022 0.00000 -0.05983 -0.05853 -0.35881 D73 0.64970 -0.00122 0.00000 -0.20311 -0.20525 0.44444 D74 1.98339 -0.00001 0.00000 -0.01664 -0.01747 1.96592 D75 0.01965 -0.00011 0.00000 -0.01074 -0.01070 0.00895 D76 -2.63904 0.00035 0.00000 0.02104 0.01981 -2.61924 D77 -1.19009 0.00018 0.00000 -0.00995 -0.01031 -1.20040 D78 3.12935 0.00009 0.00000 -0.00404 -0.00354 3.12580 D79 0.47066 0.00055 0.00000 0.02773 0.02697 0.49762 D80 0.01428 -0.00008 0.00000 0.00444 0.00407 0.01835 D81 -3.10204 -0.00023 0.00000 -0.00064 -0.00143 -3.10347 D82 -0.23344 0.00117 0.00000 0.10462 0.10474 -0.12870 D83 -2.00846 0.00065 0.00000 0.05072 0.04930 -1.95916 D84 1.62985 0.00038 0.00000 0.03299 0.03176 1.66160 D85 1.73150 0.00074 0.00000 0.06588 0.06780 1.79931 D86 -0.04352 0.00022 0.00000 0.01198 0.01237 -0.03115 D87 -2.68839 -0.00005 0.00000 -0.00575 -0.00517 -2.69357 D88 -1.94408 0.00063 0.00000 0.05888 0.06259 -1.88148 D89 2.56408 0.00011 0.00000 0.00498 0.00716 2.57125 D90 -0.08079 -0.00016 0.00000 -0.01275 -0.01038 -0.09118 D91 -2.67865 0.00114 0.00000 0.11686 0.12146 -2.55719 D92 1.05363 0.00154 0.00000 0.13634 0.13972 1.19335 D93 -1.88347 0.00009 0.00000 -0.03526 -0.03408 -1.91755 D94 1.26199 0.00011 0.00000 -0.02561 -0.02449 1.23750 D95 0.05406 -0.00029 0.00000 -0.00998 -0.01055 0.04351 D96 -3.08366 -0.00028 0.00000 -0.00033 -0.00096 -3.08462 D97 2.73037 -0.00014 0.00000 -0.00844 -0.00836 2.72201 D98 -0.40735 -0.00013 0.00000 0.00122 0.00123 -0.40612 D99 -0.04153 0.00021 0.00000 0.00330 0.00385 -0.03768 D100 3.09699 0.00020 0.00000 -0.00434 -0.00372 3.09327 Item Value Threshold Converged? Maximum Force 0.011111 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.251127 0.001800 NO RMS Displacement 0.066855 0.001200 NO Predicted change in Energy=-6.491567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065670 -1.572153 -0.023509 2 6 0 -1.778080 -1.750600 0.485454 3 6 0 -2.765689 0.772611 0.409216 4 6 0 -3.576431 -0.275485 -0.055971 5 1 0 -3.559066 -2.423190 -0.518413 6 1 0 -4.519502 -0.105255 -0.597424 7 1 0 -3.045141 1.823068 0.234188 8 1 0 -1.294181 -2.735391 0.369445 9 6 0 -1.846078 0.512032 1.566376 10 1 0 -1.010222 1.262036 1.560298 11 1 0 -2.423288 0.690436 2.515835 12 6 0 -1.266323 -0.900780 1.578295 13 1 0 -0.147290 -0.860491 1.540843 14 1 0 -1.535142 -1.401970 2.550727 15 6 0 -1.364176 -1.358445 -2.334290 16 6 0 -0.763753 -0.765653 -1.103503 17 6 0 -1.173351 0.580417 -1.059533 18 6 0 -1.986871 0.837568 -2.276429 19 8 0 -2.104833 -0.366790 -3.005655 20 1 0 0.185647 -1.142267 -0.705951 21 1 0 -0.627017 1.377633 -0.553871 22 8 0 -1.325623 -2.459488 -2.856583 23 8 0 -2.533791 1.819436 -2.757322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395985 0.000000 3 C 2.403155 2.710678 0.000000 4 C 1.394016 2.388132 1.404353 0.000000 5 H 1.101196 2.152217 3.420977 2.196996 0.000000 6 H 2.143547 3.375674 2.204503 1.100696 2.510279 7 H 3.405048 3.799957 1.100994 2.184121 4.342952 8 H 2.155391 1.103372 3.804339 3.382423 2.452645 9 C 2.891188 2.508489 1.500869 2.499263 3.987004 10 H 3.842647 3.289509 2.155503 3.400254 4.939487 11 H 3.461247 3.239968 2.135845 2.979417 4.493474 12 C 2.500833 1.475937 2.532801 2.898002 3.459853 13 H 3.386828 2.136730 3.286885 3.827670 4.280511 14 H 2.999695 2.108533 3.290762 3.497242 3.815596 15 C 2.877578 2.876814 3.745993 3.355237 3.041156 16 C 2.667517 2.126914 2.943182 3.041175 3.302049 17 C 3.047585 2.861175 2.174788 2.741259 3.873771 18 C 3.470765 3.790805 2.797045 2.948902 4.024296 19 O 3.356977 3.769554 3.660096 3.297662 3.539766 20 H 3.349864 2.376077 3.690628 3.914974 3.962172 21 H 3.863877 3.491559 2.422293 3.417565 4.800461 22 O 3.441138 3.446223 4.815153 4.204692 3.233670 23 O 4.388565 4.881788 3.343139 3.573946 4.905484 6 7 8 9 10 6 H 0.000000 7 H 2.565882 0.000000 8 H 4.272604 4.885049 0.000000 9 C 3.494320 2.220651 3.504710 0.000000 10 H 4.340541 2.492833 4.180692 1.123031 0.000000 11 H 3.836615 2.622111 4.197399 1.125376 1.799037 12 C 3.993718 3.519966 2.197246 1.527185 2.178001 13 H 4.925323 4.160092 2.490539 2.184112 2.291321 14 H 4.527552 4.248213 2.567891 2.174633 2.890228 15 C 3.813564 4.420944 3.034973 4.352713 4.707443 16 C 3.846802 3.700759 2.516108 3.151532 3.356800 17 C 3.446799 2.592584 3.612640 2.711574 2.711960 18 C 3.181539 2.897299 4.499612 3.859138 3.981769 19 O 3.420322 4.021970 4.202229 4.662912 4.969826 20 H 4.819294 4.484982 2.425781 3.468152 3.513781 21 H 4.165609 2.582009 4.267856 2.594383 2.151724 22 O 4.565860 5.554268 3.237957 5.353818 5.784294 23 O 3.508938 3.034901 5.662134 4.569094 4.612353 11 12 13 14 15 11 H 0.000000 12 C 2.179339 0.000000 13 H 2.921669 1.120384 0.000000 14 H 2.273363 1.126534 1.799777 0.000000 15 C 5.370599 3.940476 4.092118 4.888201 0.000000 16 C 4.239558 2.731826 2.716908 3.788579 1.492229 17 C 3.789156 3.026669 3.144991 4.134577 2.328220 18 C 4.814343 4.289515 4.564979 5.340508 2.283325 19 O 5.630807 4.690505 4.974571 5.680627 1.408078 20 H 4.532686 2.717409 2.288740 3.692494 2.258356 21 H 3.622420 3.185280 3.102767 4.264905 3.346553 22 O 6.323746 4.701194 4.825207 5.513732 1.219251 23 O 5.393796 5.272914 5.599252 6.288890 3.412607 16 17 18 19 20 16 C 0.000000 17 C 1.407696 0.000000 18 C 2.332829 1.486196 0.000000 19 O 2.361307 2.356322 1.412857 0.000000 20 H 1.096014 2.222507 3.332564 3.337110 0.000000 21 H 2.216860 1.090746 2.260106 3.352342 2.652065 22 O 2.501613 3.534629 3.412391 2.238029 2.940107 23 O 3.542716 2.503688 1.222475 2.241709 4.513884 21 22 23 21 H 0.000000 22 O 4.529242 0.000000 23 O 2.947232 4.447327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882129 -0.834024 1.373110 2 6 0 1.347717 -1.360997 0.167166 3 6 0 1.262402 1.336952 0.415294 4 6 0 0.845114 0.553390 1.503461 5 1 0 0.420305 -1.517079 2.103034 6 1 0 0.334867 0.976148 2.382356 7 1 0 1.078992 2.422421 0.397835 8 1 0 1.231841 -2.442461 -0.018415 9 6 0 2.390299 0.838258 -0.440136 10 1 0 2.341057 1.325285 -1.450868 11 1 0 3.356527 1.177184 0.026773 12 6 0 2.406365 -0.680074 -0.603545 13 1 0 2.328153 -0.953782 -1.687163 14 1 0 3.396492 -1.079613 -0.244244 15 6 0 -1.491521 -1.119480 -0.228375 16 6 0 -0.293678 -0.709150 -1.018025 17 6 0 -0.258818 0.698018 -1.001518 18 6 0 -1.450142 1.163412 -0.244594 19 8 0 -2.153316 0.034716 0.232646 20 1 0 0.076196 -1.332862 -1.839867 21 1 0 0.212809 1.314698 -1.767678 22 8 0 -1.995356 -2.191182 0.061761 23 8 0 -1.928383 2.255495 0.025745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557953 0.8546683 0.6488140 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 468.3337945251 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.015949 -0.000057 0.001665 Ang= 1.84 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) = -0.499226749896E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 6 0.001634621 0.001583093 0.002897647 2 6 0.002270008 -0.009149396 -0.011240964 3 6 0.002002046 -0.012618429 0.001568799 4 6 0.002547261 0.002054545 -0.001420766 5 1 -0.003363836 0.002982335 -0.000282459 6 1 0.000433326 0.004781245 0.001049584 7 1 -0.000128497 -0.000850841 -0.000862185 8 1 0.000591436 -0.001005359 0.000700580 9 6 -0.001263858 0.001258028 -0.004457463 10 1 -0.000393356 -0.000048745 0.000527780 11 1 -0.000457770 -0.000849094 -0.000801856 12 6 -0.001276162 0.008361671 0.007010720 13 1 0.001539100 0.000934223 0.000191370 14 1 0.000096317 0.000678337 0.000595247 15 6 0.001592775 0.002884357 0.001945773 16 6 0.000826823 -0.005123138 0.004262714 17 6 -0.005281811 0.006258273 0.001664755 18 6 -0.001010210 0.000900848 -0.001227195 19 8 0.000149670 0.001441904 0.000073772 20 1 -0.001075479 -0.000917884 -0.001169882 21 1 0.000031947 0.002817642 -0.001239367 22 8 -0.000966168 -0.001879525 -0.001355062 23 8 0.001501819 -0.004494089 0.001568457 ------------------------------------------------------------------- Cartesian Forces: Max 0.012618429 RMS 0.003370660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008689537 RMS 0.001602359 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 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 --- -0.11478 -0.00104 0.00290 0.00647 0.00730 Eigenvalues --- 0.00816 0.01006 0.01068 0.01267 0.01452 Eigenvalues --- 0.01615 0.01699 0.01968 0.02252 0.02272 Eigenvalues --- 0.02609 0.02861 0.02943 0.03078 0.03332 Eigenvalues --- 0.03390 0.03580 0.03686 0.03767 0.04022 Eigenvalues --- 0.04446 0.04736 0.05214 0.05344 0.06347 Eigenvalues --- 0.06783 0.07224 0.07649 0.09878 0.10484 Eigenvalues --- 0.11724 0.12537 0.14046 0.14448 0.20236 Eigenvalues --- 0.24864 0.27372 0.28154 0.30376 0.30904 Eigenvalues --- 0.31525 0.31846 0.32220 0.32318 0.32422 Eigenvalues --- 0.32655 0.33806 0.35922 0.36642 0.37897 Eigenvalues --- 0.42404 0.46565 0.47986 0.51796 0.55207 Eigenvalues --- 0.74365 0.91936 1.02154 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D87 1 0.55216 0.48735 -0.19716 0.19289 -0.16941 R12 D97 D98 D88 R23 1 0.16465 0.16171 0.15979 0.15409 -0.14155 RFO step: Lambda0=1.725207029D-04 Lambda=-4.08275555D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.08584278 RMS(Int)= 0.00496736 Iteration 2 RMS(Cart)= 0.00549918 RMS(Int)= 0.00162962 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00162958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63803 0.00264 0.00000 -0.00982 -0.00956 2.62847 R2 2.63431 -0.00063 0.00000 0.00561 0.00743 2.64174 R3 2.08096 -0.00067 0.00000 -0.00140 -0.00140 2.07956 R4 2.08507 0.00108 0.00000 -0.00214 -0.00214 2.08294 R5 2.78912 0.00743 0.00000 0.04663 0.04449 2.83360 R6 4.01928 -0.00318 0.00000 0.05006 0.04948 4.06876 R7 4.49013 -0.00132 0.00000 0.02873 0.02817 4.51831 R8 2.65384 -0.00869 0.00000 -0.02222 -0.02078 2.63306 R9 2.08058 -0.00064 0.00000 0.00150 0.00150 2.08208 R10 2.83623 -0.00470 0.00000 -0.03848 -0.03867 2.79756 R11 4.10975 -0.00232 0.00000 -0.00959 -0.01238 4.09737 R12 4.57747 -0.00048 0.00000 -0.07314 -0.07059 4.50688 R13 2.08001 -0.00015 0.00000 -0.00074 -0.00074 2.07927 R14 2.12222 -0.00033 0.00000 -0.00028 -0.00028 2.12194 R15 2.12665 -0.00058 0.00000 0.00198 0.00198 2.12864 R16 2.88596 -0.00208 0.00000 -0.01280 -0.01452 2.87145 R17 2.11722 0.00177 0.00000 0.00930 0.00866 2.12588 R18 2.12884 0.00019 0.00000 0.00080 0.00080 2.12964 R19 4.32509 0.00183 0.00000 -0.06054 -0.06017 4.26492 R20 2.81990 -0.00094 0.00000 -0.00562 -0.00568 2.81422 R21 2.66088 -0.00016 0.00000 -0.00196 -0.00149 2.65940 R22 2.30405 0.00225 0.00000 -0.00052 -0.00052 2.30353 R23 2.66016 0.00429 0.00000 0.01385 0.01326 2.67342 R24 2.07117 -0.00041 0.00000 -0.00116 0.00057 2.07174 R25 2.80850 -0.00110 0.00000 0.00315 0.00290 2.81141 R26 2.06121 0.00099 0.00000 0.00403 0.00571 2.06692 R27 2.66991 -0.00158 0.00000 -0.00471 -0.00435 2.66557 R28 2.31014 -0.00490 0.00000 -0.00347 -0.00347 2.30667 A1 2.05481 -0.00112 0.00000 0.00435 0.00221 2.05702 A2 2.06955 0.00500 0.00000 0.04480 0.04613 2.11568 A3 2.14627 -0.00386 0.00000 -0.04789 -0.04717 2.09910 A4 2.07176 0.00203 0.00000 0.02826 0.02780 2.09955 A5 2.11316 -0.00270 0.00000 -0.03170 -0.03065 2.08251 A6 1.67931 0.00030 0.00000 0.02972 0.02944 1.70875 A7 2.14927 0.00049 0.00000 0.03589 0.03360 2.18286 A8 2.02605 0.00075 0.00000 0.00392 0.00351 2.02955 A9 1.69675 0.00040 0.00000 0.00764 0.00818 1.70493 A10 1.38303 0.00005 0.00000 0.03127 0.03196 1.41499 A11 1.69226 -0.00090 0.00000 -0.03905 -0.04076 1.65150 A12 1.50805 -0.00020 0.00000 -0.06114 -0.06305 1.44500 A13 2.10932 -0.00218 0.00000 -0.04958 -0.05006 2.05927 A14 2.07093 0.00234 0.00000 0.04820 0.04807 2.11899 A15 1.70422 0.00082 0.00000 -0.00021 -0.00050 1.70372 A16 2.17053 0.00120 0.00000 0.01361 0.00499 2.17551 A17 2.03056 -0.00040 0.00000 0.01347 0.01356 2.04412 A18 1.73432 -0.00049 0.00000 -0.04187 -0.04122 1.69310 A19 1.49330 -0.00086 0.00000 -0.08590 -0.08582 1.40748 A20 1.62755 0.00042 0.00000 0.01655 0.01412 1.64167 A21 1.37854 0.00034 0.00000 0.05787 0.05851 1.43705 A22 2.06572 0.00196 0.00000 -0.00765 -0.00867 2.05705 A23 2.05922 0.00400 0.00000 0.05635 0.05693 2.11615 A24 2.14380 -0.00586 0.00000 -0.04701 -0.04679 2.09701 A25 1.91337 -0.00010 0.00000 0.01305 0.01368 1.92706 A26 1.88460 -0.00050 0.00000 0.00072 0.00185 1.88645 A27 1.98148 0.00081 0.00000 -0.01006 -0.01313 1.96835 A28 1.85505 0.00028 0.00000 -0.00743 -0.00793 1.84712 A29 1.91274 0.00033 0.00000 0.01016 0.01043 1.92317 A30 1.91217 -0.00086 0.00000 -0.00657 -0.00493 1.90724 A31 1.97714 -0.00098 0.00000 0.01046 0.00869 1.98583 A32 1.92013 -0.00110 0.00000 -0.00021 -0.00126 1.91887 A33 1.87575 0.00103 0.00000 -0.00953 -0.00900 1.86675 A34 1.92371 0.00157 0.00000 0.00818 0.00866 1.93237 A35 1.90469 -0.00048 0.00000 -0.01109 -0.00952 1.89517 A36 1.85792 -0.00001 0.00000 0.00100 0.00128 1.85920 A37 1.74536 -0.00036 0.00000 -0.02947 -0.03499 1.71037 A38 1.90195 0.00012 0.00000 0.00224 0.00164 1.90359 A39 2.34527 0.00103 0.00000 0.00731 0.00729 2.35256 A40 2.03574 -0.00115 0.00000 -0.00877 -0.00881 2.02693 A41 1.81350 -0.00078 0.00000 -0.09047 -0.08716 1.72635 A42 1.85534 0.00003 0.00000 0.04264 0.03643 1.89176 A43 1.86351 -0.00055 0.00000 0.00380 0.00394 1.86745 A44 2.10739 -0.00030 0.00000 -0.01444 -0.01724 2.09015 A45 2.17644 0.00072 0.00000 0.03868 0.04022 2.21666 A46 1.89509 -0.00102 0.00000 -0.03795 -0.04190 1.85320 A47 1.70813 0.00058 0.00000 0.05167 0.05331 1.76144 A48 1.87460 -0.00099 0.00000 -0.01104 -0.01106 1.86354 A49 2.17442 0.00118 0.00000 0.04412 0.04516 2.21959 A50 2.12622 -0.00030 0.00000 -0.02076 -0.02147 2.10475 A51 1.89739 0.00084 0.00000 0.00886 0.00820 1.90559 A52 2.35458 0.00051 0.00000 0.00189 0.00220 2.35678 A53 2.03115 -0.00135 0.00000 -0.01065 -0.01033 2.02082 A54 1.88633 0.00060 0.00000 -0.00178 -0.00174 1.88459 A55 0.95093 0.00158 0.00000 0.01508 0.01404 0.96497 A56 1.75968 -0.00067 0.00000 0.07807 0.07650 1.83618 D1 -2.96990 -0.00072 0.00000 0.01735 0.01686 -2.95304 D2 0.58633 -0.00116 0.00000 0.01474 0.01416 0.60049 D3 -1.19395 0.00037 0.00000 0.04988 0.05148 -1.14247 D4 -1.29554 0.00110 0.00000 0.10175 0.10503 -1.19051 D5 0.00722 -0.00095 0.00000 0.02083 0.02016 0.02738 D6 -2.71974 -0.00138 0.00000 0.01823 0.01746 -2.70227 D7 1.78317 0.00015 0.00000 0.05337 0.05478 1.83795 D8 1.68157 0.00087 0.00000 0.10524 0.10833 1.78991 D9 0.01163 -0.00042 0.00000 -0.00781 -0.00635 0.00527 D10 2.97668 -0.00043 0.00000 -0.00252 -0.00200 2.97467 D11 -2.95772 -0.00109 0.00000 -0.02112 -0.01902 -2.97674 D12 0.00733 -0.00110 0.00000 -0.01583 -0.01467 -0.00734 D13 -0.53885 0.00100 0.00000 -0.08068 -0.08217 -0.62102 D14 -2.70066 0.00049 0.00000 -0.09883 -0.09901 -2.79967 D15 1.56653 0.00050 0.00000 -0.09463 -0.09492 1.47160 D16 3.00710 0.00026 0.00000 -0.08901 -0.09070 2.91640 D17 0.84528 -0.00025 0.00000 -0.10716 -0.10753 0.73775 D18 -1.17071 -0.00024 0.00000 -0.10296 -0.10345 -1.27416 D19 1.23427 0.00011 0.00000 -0.07808 -0.07940 1.15487 D20 -0.92754 -0.00040 0.00000 -0.09622 -0.09624 -1.02378 D21 -2.94354 -0.00039 0.00000 -0.09202 -0.09216 -3.03569 D22 1.67764 0.00045 0.00000 -0.09181 -0.09284 1.58480 D23 -0.48418 -0.00006 0.00000 -0.10996 -0.10968 -0.59385 D24 -2.50017 -0.00005 0.00000 -0.10576 -0.10559 -2.60576 D25 -0.83582 -0.00157 0.00000 -0.12758 -0.12721 -0.96304 D26 1.12707 -0.00250 0.00000 -0.14467 -0.14680 0.98027 D27 1.25945 0.00066 0.00000 -0.09080 -0.08997 1.16949 D28 -3.06084 -0.00027 0.00000 -0.10789 -0.10955 3.11279 D29 -2.97275 0.00132 0.00000 -0.09327 -0.09303 -3.06578 D30 -1.00986 0.00039 0.00000 -0.11036 -0.11262 -1.12248 D31 2.45159 -0.00340 0.00000 -0.01304 -0.01601 2.43558 D32 -1.78305 -0.00087 0.00000 0.04527 0.04566 -1.73739 D33 0.26617 -0.00005 0.00000 0.05910 0.05846 0.32463 D34 2.94280 0.00004 0.00000 -0.00887 -0.00898 2.93382 D35 -0.01316 -0.00107 0.00000 -0.02575 -0.02439 -0.03754 D36 -0.61279 -0.00069 0.00000 0.02771 0.02687 -0.58592 D37 2.71444 -0.00179 0.00000 0.01082 0.01146 2.72590 D38 1.09703 0.00076 0.00000 0.05699 0.05397 1.15100 D39 -1.85893 -0.00034 0.00000 0.04010 0.03856 -1.82037 D40 1.06810 0.00228 0.00000 0.15117 0.15098 1.21908 D41 -1.88785 0.00117 0.00000 0.13429 0.13557 -1.75228 D42 2.75402 0.00120 0.00000 -0.07698 -0.07788 2.67614 D43 -1.51524 0.00120 0.00000 -0.07849 -0.07900 -1.59423 D44 0.60852 0.00027 0.00000 -0.09285 -0.09234 0.51618 D45 -0.78316 0.00005 0.00000 -0.05737 -0.05732 -0.84048 D46 1.23077 0.00005 0.00000 -0.05889 -0.05843 1.17233 D47 -2.92867 -0.00088 0.00000 -0.07325 -0.07178 -3.00044 D48 0.99930 -0.00035 0.00000 -0.09379 -0.09432 0.90497 D49 3.01322 -0.00035 0.00000 -0.09531 -0.09544 2.91779 D50 -1.14621 -0.00128 0.00000 -0.10967 -0.10878 -1.25499 D51 0.60218 -0.00065 0.00000 -0.12909 -0.12788 0.47430 D52 2.61611 -0.00065 0.00000 -0.13060 -0.12899 2.48712 D53 -1.54332 -0.00158 0.00000 -0.14496 -0.14234 -1.68566 D54 -0.88023 -0.00157 0.00000 -0.15022 -0.14819 -1.02843 D55 1.06426 -0.00269 0.00000 -0.15146 -0.15146 0.91280 D56 -3.02934 0.00062 0.00000 -0.08696 -0.08593 -3.11527 D57 -1.08485 -0.00051 0.00000 -0.08820 -0.08919 -1.17404 D58 1.20524 0.00101 0.00000 -0.09807 -0.09646 1.10878 D59 -3.13346 -0.00012 0.00000 -0.09930 -0.09972 3.05001 D60 -0.04954 0.00072 0.00000 0.12122 0.12116 0.07162 D61 2.11031 -0.00023 0.00000 0.13482 0.13271 2.24302 D62 -2.13844 0.00038 0.00000 0.13422 0.13358 -2.00486 D63 -2.19539 0.00003 0.00000 0.10376 0.10490 -2.09049 D64 -0.03554 -0.00093 0.00000 0.11736 0.11645 0.08091 D65 1.99889 -0.00032 0.00000 0.11676 0.11732 2.11621 D66 2.05877 0.00000 0.00000 0.11066 0.11136 2.17013 D67 -2.06457 -0.00095 0.00000 0.12426 0.12291 -1.94165 D68 -0.03013 -0.00034 0.00000 0.12366 0.12378 0.09365 D69 0.51178 -0.00038 0.00000 0.12381 0.12411 0.63589 D70 -1.68077 0.00054 0.00000 0.10474 0.10758 -1.57320 D71 2.53901 0.00028 0.00000 0.11302 0.11357 2.65258 D72 -0.35881 -0.00058 0.00000 -0.08253 -0.08116 -0.43998 D73 0.44444 0.00021 0.00000 -0.14150 -0.14258 0.30186 D74 1.96592 -0.00043 0.00000 -0.00545 -0.00948 1.95644 D75 0.00895 0.00008 0.00000 -0.01592 -0.01511 -0.00616 D76 -2.61924 0.00008 0.00000 -0.07715 -0.07688 -2.69612 D77 -1.20040 -0.00015 0.00000 0.03618 0.03278 -1.16762 D78 3.12580 0.00037 0.00000 0.02570 0.02715 -3.13023 D79 0.49762 0.00036 0.00000 -0.03553 -0.03462 0.46300 D80 0.01835 -0.00025 0.00000 -0.01304 -0.01423 0.00412 D81 -3.10347 -0.00050 0.00000 -0.04655 -0.04786 3.13186 D82 -0.12870 0.00102 0.00000 0.15716 0.15633 0.02763 D83 -1.95916 0.00122 0.00000 0.11907 0.11808 -1.84108 D84 1.66160 0.00164 0.00000 0.10241 0.09981 1.76141 D85 1.79931 -0.00008 0.00000 0.07514 0.07495 1.87425 D86 -0.03115 0.00012 0.00000 0.03705 0.03670 0.00555 D87 -2.69357 0.00054 0.00000 0.02039 0.01842 -2.67515 D88 -1.88148 -0.00048 0.00000 0.11895 0.11980 -1.76168 D89 2.57125 -0.00029 0.00000 0.08086 0.08155 2.65280 D90 -0.09118 0.00013 0.00000 0.06420 0.06328 -0.02790 D91 -2.55719 -0.00165 0.00000 0.15834 0.15690 -2.40029 D92 1.19335 -0.00119 0.00000 0.10050 0.09791 1.29126 D93 -1.91755 0.00089 0.00000 -0.02249 -0.01894 -1.93649 D94 1.23750 0.00059 0.00000 -0.03294 -0.03015 1.20735 D95 0.04351 -0.00026 0.00000 -0.04626 -0.04674 -0.00323 D96 -3.08462 -0.00056 0.00000 -0.05671 -0.05796 3.14061 D97 2.72201 -0.00016 0.00000 -0.00863 -0.00795 2.71406 D98 -0.40612 -0.00047 0.00000 -0.01908 -0.01917 -0.42529 D99 -0.03768 0.00027 0.00000 0.03575 0.03704 -0.00064 D100 3.09327 0.00052 0.00000 0.04409 0.04592 3.13919 Item Value Threshold Converged? Maximum Force 0.008690 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.330883 0.001800 NO RMS Displacement 0.085922 0.001200 NO Predicted change in Energy=-3.571552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090493 -1.550901 -0.053148 2 6 0 -1.806476 -1.779058 0.430508 3 6 0 -2.730636 0.756714 0.458364 4 6 0 -3.571344 -0.238365 -0.036073 5 1 0 -3.652764 -2.340922 -0.573460 6 1 0 -4.509528 0.032416 -0.543179 7 1 0 -3.019041 1.806999 0.292053 8 1 0 -1.319323 -2.755598 0.275623 9 6 0 -1.776199 0.484821 1.556872 10 1 0 -0.899744 1.184115 1.496227 11 1 0 -2.289309 0.719017 2.531912 12 6 0 -1.296487 -0.956844 1.576068 13 1 0 -0.172951 -1.001974 1.610534 14 1 0 -1.666074 -1.445809 2.521772 15 6 0 -1.255511 -1.356805 -2.283392 16 6 0 -0.724793 -0.676540 -1.069571 17 6 0 -1.216874 0.649671 -1.090286 18 6 0 -2.054834 0.777631 -2.312905 19 8 0 -2.054609 -0.451109 -3.005631 20 1 0 0.208652 -1.026967 -0.613729 21 1 0 -0.758011 1.532024 -0.635063 22 8 0 -1.160635 -2.479125 -2.749548 23 8 0 -2.708887 1.673890 -2.821721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390927 0.000000 3 C 2.390863 2.699071 0.000000 4 C 1.397948 2.388764 1.393356 0.000000 5 H 1.100457 2.175412 3.392687 2.171672 0.000000 6 H 2.181898 3.396468 2.166137 1.100303 2.523430 7 H 3.376353 3.788046 1.101788 2.143880 4.284387 8 H 2.167125 1.102242 3.789661 3.391934 2.517507 9 C 2.909243 2.528787 1.480404 2.506595 4.005575 10 H 3.831482 3.276937 2.147556 3.392468 4.928348 11 H 3.532274 3.299910 2.120329 3.025681 4.567885 12 C 2.495137 1.499477 2.498465 2.879269 3.476806 13 H 3.403117 2.159797 3.310926 3.852725 4.321076 14 H 2.944525 2.122299 3.200320 3.410359 3.785317 15 C 2.894619 2.801270 3.763001 3.415323 3.104702 16 C 2.719220 2.153095 2.900381 3.059897 3.404307 17 C 3.070606 2.925606 2.168237 2.728278 3.891570 18 C 3.406046 3.758279 2.852557 2.918221 3.912087 19 O 3.316587 3.692163 3.730297 3.341260 3.470007 20 H 3.387199 2.390986 3.601433 3.904351 4.079048 21 H 3.909415 3.632903 2.384940 3.377560 4.835608 22 O 3.443330 3.319632 4.819363 4.265615 3.311369 23 O 4.267306 4.828477 3.405972 3.487175 4.697266 6 7 8 9 10 6 H 0.000000 7 H 2.463394 0.000000 8 H 4.315190 4.868943 0.000000 9 C 3.476489 2.211917 3.514349 0.000000 10 H 4.303037 2.515838 4.145753 1.122881 0.000000 11 H 3.854475 2.594838 4.254958 1.126425 1.794394 12 C 3.974101 3.500674 2.219729 1.519504 2.178873 13 H 4.951196 4.210576 2.484221 2.187200 2.306574 14 H 4.434445 4.169284 2.623161 2.161132 2.924980 15 C 3.942956 4.444391 2.917062 4.290725 4.568190 16 C 3.886377 3.644937 2.546663 3.058172 3.174266 17 C 3.394392 2.549132 3.670431 2.710621 2.660123 18 C 3.116536 2.962280 4.441302 3.890829 4.001119 19 O 3.510569 4.111436 4.076511 4.665823 4.926906 20 H 4.836165 4.389739 2.472614 3.307060 3.251053 21 H 4.041181 2.459149 4.419064 2.633993 2.164146 22 O 4.731912 5.574574 3.041920 5.263948 5.613733 23 O 3.335941 3.132013 5.580752 4.632048 4.707181 11 12 13 14 15 11 H 0.000000 12 C 2.169757 0.000000 13 H 2.879187 1.124969 0.000000 14 H 2.252775 1.126959 1.804649 0.000000 15 C 5.344617 3.880345 4.057154 4.823493 0.000000 16 C 4.167250 2.721178 2.755611 3.791507 1.489223 17 C 3.778260 3.113948 3.333487 4.199974 2.334724 18 C 4.850843 4.325229 4.701261 5.335628 2.279387 19 O 5.664686 4.671454 5.015283 5.629616 1.407292 20 H 4.379878 2.658115 2.256899 3.677145 2.245070 21 H 3.610483 3.372465 3.436008 4.433698 3.363008 22 O 6.276610 4.587673 4.708270 5.395371 1.218978 23 O 5.454285 5.315655 5.765076 6.274783 3.403999 16 17 18 19 20 16 C 0.000000 17 C 1.414712 0.000000 18 C 2.330130 1.487732 0.000000 19 O 2.359568 2.362639 1.410557 0.000000 20 H 1.096316 2.251743 3.356657 3.342927 0.000000 21 H 2.251146 1.093769 2.250781 3.351653 2.735568 22 O 2.502318 3.541988 3.405395 2.231058 2.923257 23 O 3.539942 2.504595 1.220639 2.231037 4.547735 21 22 23 21 H 0.000000 22 O 4.552194 0.000000 23 O 2.933857 4.432813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846693 -0.691247 1.446670 2 6 0 1.290084 -1.346109 0.302451 3 6 0 1.308024 1.352894 0.295633 4 6 0 0.858718 0.706649 1.445386 5 1 0 0.358728 -1.241022 2.265599 6 1 0 0.379446 1.282283 2.251371 7 1 0 1.134525 2.437635 0.210947 8 1 0 1.134659 -2.431251 0.187349 9 6 0 2.377743 0.772736 -0.547405 10 1 0 2.275964 1.127004 -1.608064 11 1 0 3.365715 1.172877 -0.183216 12 6 0 2.404105 -0.745859 -0.501968 13 1 0 2.401098 -1.175218 -1.541774 14 1 0 3.369663 -1.074148 -0.022424 15 6 0 -1.447491 -1.149276 -0.257956 16 6 0 -0.263649 -0.689181 -1.035526 17 6 0 -0.289228 0.725287 -1.029563 18 6 0 -1.484585 1.129750 -0.241604 19 8 0 -2.156812 -0.026304 0.207088 20 1 0 0.165853 -1.338134 -1.807728 21 1 0 0.135705 1.397135 -1.780818 22 8 0 -1.898258 -2.237228 0.056810 23 8 0 -1.985410 2.194654 0.082607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560982 0.8594347 0.6536913 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 468.7692564646 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.020232 0.000562 -0.005646 Ang= 2.41 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) = -0.507808752422E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 6 -0.003868589 0.001587262 -0.001332332 2 6 0.005122046 0.002943351 0.005749756 3 6 -0.006752024 0.005517829 -0.007222163 4 6 0.002463072 -0.001390460 0.001085896 5 1 0.000528093 -0.000195077 -0.000309530 6 1 -0.000185490 -0.001345722 -0.000174353 7 1 0.000922396 0.002247309 0.001720261 8 1 -0.000290503 0.000043301 0.000349574 9 6 0.003016479 -0.001001566 0.003617831 10 1 0.000294133 0.000031957 -0.000062279 11 1 -0.000534072 -0.000427324 -0.000020745 12 6 0.000652874 -0.007125763 -0.001494478 13 1 -0.002246092 0.000989974 -0.000403901 14 1 0.000745524 -0.000461476 -0.000246824 15 6 -0.001930065 0.003057814 0.002020672 16 6 0.000720302 0.004263633 -0.000231935 17 6 0.000832298 -0.007696188 0.001232699 18 6 -0.000833963 -0.000778045 -0.001300963 19 8 -0.000005385 0.001563549 0.000250146 20 1 -0.001684220 0.002498218 -0.000410193 21 1 0.001139967 -0.001343667 -0.001514774 22 8 0.001487271 -0.003698591 -0.001791668 23 8 0.000405947 0.000719680 0.000489300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007696188 RMS 0.002575468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005214303 RMS 0.001029989 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 10 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 --- -0.10194 -0.00178 0.00275 0.00617 0.00737 Eigenvalues --- 0.00835 0.01024 0.01062 0.01249 0.01455 Eigenvalues --- 0.01588 0.01700 0.01906 0.02241 0.02299 Eigenvalues --- 0.02609 0.02868 0.02952 0.03079 0.03332 Eigenvalues --- 0.03398 0.03614 0.03690 0.03765 0.04085 Eigenvalues --- 0.04555 0.04791 0.05269 0.05369 0.06335 Eigenvalues --- 0.06786 0.07238 0.07655 0.09987 0.10486 Eigenvalues --- 0.11718 0.12513 0.14084 0.14466 0.20284 Eigenvalues --- 0.24950 0.27378 0.28154 0.30419 0.30929 Eigenvalues --- 0.31530 0.31850 0.32220 0.32338 0.32438 Eigenvalues --- 0.32677 0.33826 0.35909 0.36638 0.37890 Eigenvalues --- 0.42431 0.46582 0.47916 0.51832 0.55219 Eigenvalues --- 0.74450 0.91979 1.02967 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.54028 0.49720 0.20533 -0.18294 0.17454 D87 D88 D98 D97 R23 1 -0.15853 0.15676 0.14826 0.14771 -0.14546 RFO step: Lambda0=1.386569093D-06 Lambda=-2.10479261D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.04794866 RMS(Int)= 0.00204149 Iteration 2 RMS(Cart)= 0.00189879 RMS(Int)= 0.00100728 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00100727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 0.00303 0.00000 0.00462 0.00439 2.63287 R2 2.64174 -0.00072 0.00000 0.00747 0.00796 2.64970 R3 2.07956 0.00002 0.00000 0.00052 0.00052 2.08009 R4 2.08294 -0.00022 0.00000 -0.00059 -0.00059 2.08235 R5 2.83360 -0.00457 0.00000 -0.03856 -0.03989 2.79371 R6 4.06876 0.00083 0.00000 0.03742 0.03817 4.10693 R7 4.51831 -0.00066 0.00000 -0.00477 -0.00538 4.51293 R8 2.63306 0.00043 0.00000 -0.00956 -0.00885 2.62421 R9 2.08208 0.00164 0.00000 0.00394 0.00394 2.08602 R10 2.79756 0.00521 0.00000 0.04041 0.04115 2.83871 R11 4.09737 0.00014 0.00000 -0.01437 -0.01442 4.08296 R12 4.50688 0.00024 0.00000 -0.00741 -0.00791 4.49897 R13 2.07927 -0.00009 0.00000 0.00154 0.00154 2.08081 R14 2.12194 0.00025 0.00000 0.00070 0.00070 2.12264 R15 2.12864 0.00014 0.00000 -0.00220 -0.00220 2.12644 R16 2.87145 0.00115 0.00000 0.00690 0.00742 2.87886 R17 2.12588 -0.00221 0.00000 -0.01085 -0.00903 2.11686 R18 2.12964 -0.00025 0.00000 0.00127 0.00127 2.13091 R19 4.26492 0.00022 0.00000 0.21505 0.21535 4.48027 R20 2.81422 0.00058 0.00000 -0.00159 -0.00163 2.81260 R21 2.65940 0.00064 0.00000 0.00652 0.00654 2.66593 R22 2.30353 0.00421 0.00000 0.00956 0.00956 2.31309 R23 2.67342 -0.00479 0.00000 -0.02954 -0.03075 2.64267 R24 2.07174 -0.00112 0.00000 -0.01208 -0.01302 2.05872 R25 2.81141 0.00026 0.00000 0.00395 0.00396 2.81537 R26 2.06692 -0.00066 0.00000 0.00011 -0.00017 2.06675 R27 2.66557 -0.00140 0.00000 -0.00349 -0.00344 2.66213 R28 2.30667 0.00011 0.00000 -0.00215 -0.00215 2.30452 A1 2.05702 0.00032 0.00000 0.00237 0.00126 2.05828 A2 2.11568 -0.00057 0.00000 0.00176 0.00228 2.11796 A3 2.09910 0.00017 0.00000 -0.00758 -0.00721 2.09188 A4 2.09955 -0.00010 0.00000 -0.00311 -0.00317 2.09638 A5 2.08251 0.00082 0.00000 -0.00593 -0.00529 2.07722 A6 1.70875 -0.00115 0.00000 -0.03193 -0.03134 1.67741 A7 2.18286 -0.00133 0.00000 -0.03203 -0.03250 2.15037 A8 2.02955 -0.00069 0.00000 0.00798 0.00751 2.03706 A9 1.70493 0.00003 0.00000 -0.01050 -0.01067 1.69425 A10 1.41499 0.00050 0.00000 0.01655 0.01733 1.43232 A11 1.65150 0.00112 0.00000 0.04707 0.04593 1.69743 A12 1.44500 0.00052 0.00000 0.02244 0.02157 1.46656 A13 2.05927 0.00213 0.00000 0.06784 0.06770 2.12697 A14 2.11899 -0.00172 0.00000 -0.02485 -0.02555 2.09344 A15 1.70372 -0.00034 0.00000 -0.01489 -0.01440 1.68932 A16 2.17551 -0.00046 0.00000 -0.01430 -0.01384 2.16167 A17 2.04412 -0.00036 0.00000 -0.04686 -0.04597 1.99815 A18 1.69310 0.00082 0.00000 0.03319 0.03249 1.72559 A19 1.40748 0.00035 0.00000 0.00069 0.00107 1.40855 A20 1.64167 -0.00062 0.00000 -0.00891 -0.01014 1.63153 A21 1.43705 -0.00005 0.00000 0.00626 0.00549 1.44254 A22 2.05705 0.00006 0.00000 0.01040 0.01027 2.06732 A23 2.11615 -0.00141 0.00000 -0.03640 -0.03624 2.07991 A24 2.09701 0.00130 0.00000 0.02231 0.02208 2.11909 A25 1.92706 -0.00007 0.00000 -0.01786 -0.01748 1.90958 A26 1.88645 -0.00023 0.00000 -0.00425 -0.00346 1.88299 A27 1.96835 0.00041 0.00000 0.02261 0.02063 1.98898 A28 1.84712 0.00026 0.00000 0.00725 0.00685 1.85397 A29 1.92317 -0.00079 0.00000 -0.00310 -0.00182 1.92135 A30 1.90724 0.00043 0.00000 -0.00557 -0.00551 1.90173 A31 1.98583 -0.00021 0.00000 -0.01583 -0.01839 1.96744 A32 1.91887 0.00099 0.00000 0.01215 0.01019 1.92906 A33 1.86675 -0.00030 0.00000 -0.00278 -0.00071 1.86603 A34 1.93237 -0.00143 0.00000 0.00589 0.00998 1.94236 A35 1.89517 0.00092 0.00000 0.00250 0.00149 1.89667 A36 1.85920 0.00010 0.00000 -0.00157 -0.00223 1.85697 A37 1.71037 -0.00017 0.00000 -0.08615 -0.08715 1.62321 A38 1.90359 0.00004 0.00000 -0.00372 -0.00395 1.89964 A39 2.35256 -0.00058 0.00000 0.00310 0.00312 2.35567 A40 2.02693 0.00055 0.00000 0.00093 0.00094 2.02787 A41 1.72635 0.00047 0.00000 -0.00581 -0.00557 1.72077 A42 1.89176 0.00041 0.00000 0.00645 0.00672 1.89848 A43 1.86745 -0.00026 0.00000 0.00303 0.00333 1.87078 A44 2.09015 0.00078 0.00000 0.03807 0.03948 2.12964 A45 2.21666 -0.00063 0.00000 -0.03013 -0.03194 2.18472 A46 1.85320 0.00122 0.00000 0.00786 0.00719 1.86039 A47 1.76144 -0.00110 0.00000 0.01225 0.01323 1.77467 A48 1.86354 0.00124 0.00000 0.00817 0.00828 1.87182 A49 2.21959 -0.00062 0.00000 -0.01283 -0.01308 2.20651 A50 2.10475 -0.00089 0.00000 -0.00610 -0.00633 2.09843 A51 1.90559 -0.00020 0.00000 -0.00668 -0.00679 1.89880 A52 2.35678 -0.00095 0.00000 -0.00722 -0.00719 2.34959 A53 2.02082 0.00115 0.00000 0.01388 0.01391 2.03473 A54 1.88459 -0.00082 0.00000 -0.00076 -0.00087 1.88372 A55 0.96497 -0.00104 0.00000 -0.02878 -0.02975 0.93521 A56 1.83618 0.00063 0.00000 0.05851 0.05391 1.89009 D1 -2.95304 0.00099 0.00000 0.01683 0.01651 -2.93652 D2 0.60049 0.00109 0.00000 0.01788 0.01735 0.61785 D3 -1.14247 0.00027 0.00000 -0.01688 -0.01655 -1.15902 D4 -1.19051 0.00064 0.00000 0.01439 0.01486 -1.17565 D5 0.02738 0.00042 0.00000 -0.00805 -0.00820 0.01919 D6 -2.70227 0.00052 0.00000 -0.00701 -0.00736 -2.70963 D7 1.83795 -0.00030 0.00000 -0.04176 -0.04125 1.79669 D8 1.78991 0.00007 0.00000 -0.01049 -0.00985 1.78006 D9 0.00527 0.00020 0.00000 0.03684 0.03723 0.04251 D10 2.97467 0.00003 0.00000 0.01497 0.01597 2.99064 D11 -2.97674 0.00083 0.00000 0.06059 0.06066 -2.91608 D12 -0.00734 0.00067 0.00000 0.03872 0.03940 0.03205 D13 -0.62102 -0.00022 0.00000 -0.09116 -0.08998 -0.71100 D14 -2.79967 0.00106 0.00000 -0.09670 -0.09735 -2.89702 D15 1.47160 0.00060 0.00000 -0.09951 -0.09954 1.37207 D16 2.91640 -0.00023 0.00000 -0.08775 -0.08683 2.82958 D17 0.73775 0.00104 0.00000 -0.09329 -0.09420 0.64356 D18 -1.27416 0.00058 0.00000 -0.09610 -0.09639 -1.37054 D19 1.15487 -0.00073 0.00000 -0.10172 -0.10056 1.05431 D20 -1.02378 0.00054 0.00000 -0.10726 -0.10793 -1.13171 D21 -3.03569 0.00008 0.00000 -0.11008 -0.11012 3.13738 D22 1.58480 -0.00126 0.00000 -0.11676 -0.11647 1.46833 D23 -0.59385 0.00002 0.00000 -0.12230 -0.12384 -0.71769 D24 -2.60576 -0.00044 0.00000 -0.12512 -0.12602 -2.73179 D25 -0.96304 0.00020 0.00000 -0.01826 -0.01847 -0.98151 D26 0.98027 0.00024 0.00000 -0.01545 -0.01517 0.96510 D27 1.16949 -0.00018 0.00000 -0.03199 -0.03131 1.13818 D28 3.11279 -0.00015 0.00000 -0.02918 -0.02801 3.08478 D29 -3.06578 -0.00067 0.00000 -0.01640 -0.01635 -3.08213 D30 -1.12248 -0.00063 0.00000 -0.01359 -0.01305 -1.13553 D31 2.43558 0.00079 0.00000 0.04798 0.04554 2.48112 D32 -1.73739 0.00070 0.00000 0.04850 0.04621 -1.69118 D33 0.32463 -0.00025 0.00000 0.04750 0.04537 0.37000 D34 2.93382 0.00045 0.00000 0.03726 0.03798 2.97180 D35 -0.03754 0.00089 0.00000 0.06490 0.06575 0.02821 D36 -0.58592 0.00053 0.00000 0.01636 0.01678 -0.56914 D37 2.72590 0.00097 0.00000 0.04401 0.04455 2.77045 D38 1.15100 -0.00084 0.00000 -0.00976 -0.00975 1.14125 D39 -1.82037 -0.00039 0.00000 0.01789 0.01802 -1.80235 D40 1.21908 -0.00138 0.00000 -0.00717 -0.00717 1.21191 D41 -1.75228 -0.00094 0.00000 0.02047 0.02059 -1.73169 D42 2.67614 -0.00055 0.00000 -0.09192 -0.09227 2.58387 D43 -1.59423 -0.00040 0.00000 -0.09527 -0.09531 -1.68954 D44 0.51618 0.00024 0.00000 -0.09087 -0.09151 0.42466 D45 -0.84048 0.00005 0.00000 -0.08899 -0.08857 -0.92905 D46 1.17233 0.00019 0.00000 -0.09233 -0.09161 1.08072 D47 -3.00044 0.00083 0.00000 -0.08794 -0.08781 -3.08826 D48 0.90497 0.00059 0.00000 -0.06367 -0.06450 0.84047 D49 2.91779 0.00074 0.00000 -0.06702 -0.06754 2.85025 D50 -1.25499 0.00137 0.00000 -0.06262 -0.06375 -1.31874 D51 0.47430 0.00053 0.00000 -0.07186 -0.07255 0.40176 D52 2.48712 0.00067 0.00000 -0.07521 -0.07559 2.41153 D53 -1.68566 0.00131 0.00000 -0.07081 -0.07179 -1.75745 D54 -1.02843 0.00052 0.00000 -0.01691 -0.01730 -1.04572 D55 0.91280 0.00184 0.00000 -0.00077 -0.00061 0.91220 D56 -3.11527 -0.00178 0.00000 -0.09110 -0.09164 3.07628 D57 -1.17404 -0.00046 0.00000 -0.07497 -0.07495 -1.24899 D58 1.10878 -0.00142 0.00000 -0.04666 -0.04751 1.06127 D59 3.05001 -0.00010 0.00000 -0.03052 -0.03082 3.01919 D60 0.07162 -0.00029 0.00000 0.11613 0.11665 0.18826 D61 2.24302 -0.00027 0.00000 0.12494 0.12402 2.36704 D62 -2.00486 -0.00042 0.00000 0.12785 0.12791 -1.87695 D63 -2.09049 0.00010 0.00000 0.12537 0.12593 -1.96457 D64 0.08091 0.00012 0.00000 0.13418 0.13330 0.21421 D65 2.11621 -0.00003 0.00000 0.13709 0.13719 2.25341 D66 2.17013 -0.00002 0.00000 0.12160 0.12188 2.29201 D67 -1.94165 0.00000 0.00000 0.13042 0.12926 -1.81240 D68 0.09365 -0.00014 0.00000 0.13333 0.13315 0.22680 D69 0.63589 -0.00013 0.00000 0.08888 0.08460 0.72049 D70 -1.57320 0.00046 0.00000 0.09609 0.09353 -1.47967 D71 2.65258 0.00007 0.00000 0.09086 0.08768 2.74026 D72 -0.43998 0.00060 0.00000 -0.05808 -0.05532 -0.49530 D73 0.30186 -0.00026 0.00000 -0.13471 -0.13539 0.16647 D74 1.95644 0.00052 0.00000 0.01126 0.01153 1.96798 D75 -0.00616 -0.00003 0.00000 0.00566 0.00546 -0.00070 D76 -2.69612 0.00038 0.00000 -0.00535 -0.00590 -2.70201 D77 -1.16762 -0.00018 0.00000 -0.01208 -0.01167 -1.17930 D78 -3.13023 -0.00073 0.00000 -0.01769 -0.01774 3.13522 D79 0.46300 -0.00032 0.00000 -0.02870 -0.02910 0.43390 D80 0.00412 0.00013 0.00000 -0.00701 -0.00692 -0.00280 D81 3.13186 0.00067 0.00000 0.01148 0.01141 -3.13991 D82 0.02763 -0.00091 0.00000 0.02066 0.02143 0.04906 D83 -1.84108 -0.00067 0.00000 0.00056 0.00024 -1.84084 D84 1.76141 0.00010 0.00000 0.02545 0.02520 1.78662 D85 1.87425 -0.00031 0.00000 0.01805 0.01935 1.89360 D86 0.00555 -0.00007 0.00000 -0.00205 -0.00184 0.00370 D87 -2.67515 0.00070 0.00000 0.02284 0.02312 -2.65203 D88 -1.76168 -0.00028 0.00000 0.05425 0.05577 -1.70591 D89 2.65280 -0.00003 0.00000 0.03415 0.03458 2.68738 D90 -0.02790 0.00074 0.00000 0.05904 0.05955 0.03165 D91 -2.40029 0.00125 0.00000 0.10305 0.10478 -2.29550 D92 1.29126 0.00153 0.00000 0.07465 0.07626 1.36751 D93 -1.93649 -0.00114 0.00000 -0.01821 -0.01835 -1.95484 D94 1.20735 -0.00064 0.00000 -0.00718 -0.00715 1.20020 D95 -0.00323 0.00015 0.00000 -0.00216 -0.00233 -0.00556 D96 3.14061 0.00066 0.00000 0.00887 0.00887 -3.13371 D97 2.71406 -0.00052 0.00000 -0.02756 -0.02793 2.68612 D98 -0.42529 -0.00002 0.00000 -0.01654 -0.01674 -0.44203 D99 -0.00064 -0.00018 0.00000 0.00569 0.00573 0.00509 D100 3.13919 -0.00058 0.00000 -0.00299 -0.00321 3.13598 Item Value Threshold Converged? Maximum Force 0.005214 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.251160 0.001800 NO RMS Displacement 0.048127 0.001200 NO Predicted change in Energy=-1.570700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068691 -1.544039 -0.057256 2 6 0 -1.790082 -1.775331 0.445551 3 6 0 -2.730462 0.773519 0.456667 4 6 0 -3.559602 -0.231024 -0.024823 5 1 0 -3.610436 -2.317802 -0.622426 6 1 0 -4.502470 0.002389 -0.543452 7 1 0 -2.993869 1.841413 0.363093 8 1 0 -1.291866 -2.741671 0.266053 9 6 0 -1.737130 0.470056 1.541908 10 1 0 -0.829829 1.118897 1.409599 11 1 0 -2.196767 0.768886 2.524584 12 6 0 -1.326576 -0.995300 1.612723 13 1 0 -0.218881 -1.101561 1.741378 14 1 0 -1.798982 -1.458835 2.525694 15 6 0 -1.249725 -1.352094 -2.280973 16 6 0 -0.733695 -0.642364 -1.078802 17 6 0 -1.249932 0.656861 -1.112615 18 6 0 -2.096035 0.764341 -2.334149 19 8 0 -2.067532 -0.468143 -3.015849 20 1 0 0.193043 -0.936874 -0.587605 21 1 0 -0.789056 1.550166 -0.681647 22 8 0 -1.117767 -2.477335 -2.744314 23 8 0 -2.759533 1.653126 -2.841114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393252 0.000000 3 C 2.397831 2.716813 0.000000 4 C 1.402161 2.395274 1.388673 0.000000 5 H 1.100734 2.179115 3.390437 2.171257 0.000000 6 H 2.164151 3.390496 2.175981 1.101116 2.487016 7 H 3.412269 3.812708 1.103874 2.183009 4.318620 8 H 2.167016 1.101931 3.802953 3.395671 2.518894 9 C 2.896024 2.499312 1.502181 2.503510 3.995719 10 H 3.775632 3.198129 2.154013 3.366231 4.865368 11 H 3.574321 3.310712 2.135681 3.058859 4.629231 12 C 2.474855 1.478369 2.536943 2.872643 3.458456 13 H 3.398865 2.145181 3.387395 3.877849 4.309229 14 H 2.879418 2.104101 3.183070 3.333532 3.732271 15 C 2.879305 2.811591 3.769016 3.417973 3.042421 16 C 2.703475 2.173296 2.889544 3.043981 3.360210 17 C 3.043949 2.938571 2.160607 2.702999 3.828953 18 C 3.385103 3.777601 2.862033 2.909599 3.837058 19 O 3.303505 3.710392 3.746941 3.350930 3.395624 20 H 3.359884 2.388138 3.544408 3.859700 4.046557 21 H 3.893674 3.651240 2.380755 3.358568 4.787992 22 O 3.449264 3.334674 4.838917 4.290000 3.277385 23 O 4.250565 4.847299 3.413196 3.481612 4.627622 6 7 8 9 10 6 H 0.000000 7 H 2.545528 0.000000 8 H 4.300365 4.889876 0.000000 9 C 3.494931 2.202185 3.484430 0.000000 10 H 4.306889 2.510035 4.052797 1.123253 0.000000 11 H 3.913646 2.541206 4.271278 1.125263 1.798393 12 C 3.966204 3.519713 2.205569 1.523429 2.181249 13 H 4.978783 4.273327 2.453128 2.194276 2.326751 14 H 4.343233 4.122649 2.647416 2.166167 2.971469 15 C 3.928607 4.497957 2.901731 4.262888 4.461215 16 C 3.860825 3.654668 2.554854 3.018689 3.050152 17 C 3.366197 2.573363 3.667765 2.705320 2.598371 18 C 3.094850 3.039952 4.438452 3.903747 3.967952 19 O 3.501867 4.196356 4.067120 4.665033 4.861605 20 H 4.788737 4.333488 2.488167 3.199976 3.043236 21 H 4.025438 2.457134 4.423891 2.647580 2.135642 22 O 4.738041 5.641571 3.026961 5.238552 5.501890 23 O 3.322953 3.218277 5.578778 4.653584 4.698693 11 12 13 14 15 11 H 0.000000 12 C 2.168196 0.000000 13 H 2.832670 1.120193 0.000000 14 H 2.262957 1.127630 1.799865 0.000000 15 C 5.337493 3.910764 4.159893 4.839124 0.000000 16 C 4.137221 2.778557 2.903327 3.846278 1.488361 17 C 3.760089 3.187942 3.507191 4.244398 2.323997 18 C 4.859779 4.389328 4.859549 5.352460 2.279993 19 O 5.678322 4.717053 5.142950 5.635804 1.410752 20 H 4.278613 2.674714 2.370857 3.732725 2.263069 21 H 3.587752 3.468783 3.637005 4.512324 3.345620 22 O 6.281996 4.606929 4.777256 5.410580 1.224036 23 O 5.467111 5.376261 5.919666 6.277705 3.409490 16 17 18 19 20 16 C 0.000000 17 C 1.398438 0.000000 18 C 2.326088 1.489828 0.000000 19 O 2.358310 2.357202 1.408739 0.000000 20 H 1.089428 2.213098 3.344313 3.350563 0.000000 21 H 2.228898 1.093679 2.248661 3.340145 2.675580 22 O 2.507700 3.535971 3.410823 2.238892 2.956795 23 O 3.532568 2.501828 1.219500 2.238120 4.528146 21 22 23 21 H 0.000000 22 O 4.536894 0.000000 23 O 2.925179 4.445838 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846563 -0.655706 1.436134 2 6 0 1.325183 -1.322689 0.310432 3 6 0 1.285931 1.393557 0.271201 4 6 0 0.853185 0.746359 1.421104 5 1 0 0.316765 -1.192619 2.237791 6 1 0 0.350700 1.294162 2.233433 7 1 0 1.168214 2.482798 0.136167 8 1 0 1.161530 -2.406672 0.198851 9 6 0 2.355436 0.772480 -0.581425 10 1 0 2.183099 1.048664 -1.656469 11 1 0 3.339846 1.234450 -0.292051 12 6 0 2.458251 -0.740887 -0.440062 13 1 0 2.563479 -1.236473 -1.439138 14 1 0 3.395068 -0.986691 0.137435 15 6 0 -1.424401 -1.171699 -0.257049 16 6 0 -0.255603 -0.673749 -1.032404 17 6 0 -0.314185 0.723373 -1.016707 18 6 0 -1.517799 1.106176 -0.226541 19 8 0 -2.164529 -0.066025 0.211901 20 1 0 0.221598 -1.273230 -1.806844 21 1 0 0.080017 1.398482 -1.781539 22 8 0 -1.858447 -2.277167 0.039277 23 8 0 -2.033984 2.164922 0.089354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602577 0.8562978 0.6491132 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 468.5753042170 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.003883 0.000766 -0.008106 Ang= 1.03 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) = -0.502227370330E-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 6 0.002136423 0.002101468 -0.000462954 2 6 -0.008212791 -0.008226472 -0.005710299 3 6 0.003718670 -0.001499020 0.010958565 4 6 -0.000541086 -0.001071099 -0.002577866 5 1 0.000474383 -0.000335094 0.000673077 6 1 -0.000047140 0.001366942 0.000899802 7 1 -0.001321023 -0.002257148 -0.002130126 8 1 -0.000118067 -0.000725455 -0.000275076 9 6 -0.001721219 0.002483231 -0.002203637 10 1 0.000032540 -0.000500724 0.000798480 11 1 -0.000627788 -0.000275341 -0.000419513 12 6 0.000262750 0.005700639 0.004129396 13 1 0.000944939 0.002296675 -0.000417361 14 1 0.000715317 -0.000068958 0.000644335 15 6 0.000512760 -0.006314056 -0.003469781 16 6 0.003410236 -0.003824739 -0.001172529 17 6 -0.001075084 0.007563288 -0.001555038 18 6 0.000861446 -0.000938691 0.000755332 19 8 -0.000025107 -0.001236619 0.000215684 20 1 0.002158368 -0.002494291 0.000244992 21 1 0.000076823 0.000256907 -0.000587486 22 8 -0.000703348 0.007415965 0.002875345 23 8 -0.000912003 0.000582593 -0.001213342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010958565 RMS 0.003024450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007981646 RMS 0.001197695 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 --- -0.10180 -0.00078 0.00289 0.00632 0.00745 Eigenvalues --- 0.00835 0.01020 0.01060 0.01259 0.01454 Eigenvalues --- 0.01596 0.01712 0.01914 0.02241 0.02299 Eigenvalues --- 0.02614 0.02889 0.02956 0.03077 0.03337 Eigenvalues --- 0.03406 0.03668 0.03688 0.03782 0.04172 Eigenvalues --- 0.04676 0.04815 0.05254 0.05385 0.06406 Eigenvalues --- 0.06785 0.07211 0.07652 0.10054 0.10509 Eigenvalues --- 0.11702 0.12458 0.14104 0.14474 0.20320 Eigenvalues --- 0.25111 0.27328 0.28092 0.30409 0.30946 Eigenvalues --- 0.31541 0.31854 0.32220 0.32344 0.32445 Eigenvalues --- 0.32716 0.33809 0.35927 0.36619 0.37850 Eigenvalues --- 0.42432 0.46559 0.47864 0.51820 0.55220 Eigenvalues --- 0.74503 0.92015 1.03082 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.53974 0.49752 0.20457 -0.18059 0.17380 D87 D88 D98 D97 R23 1 -0.15635 0.15544 0.14807 0.14695 -0.14663 RFO step: Lambda0=5.431883669D-05 Lambda=-1.83392602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05104372 RMS(Int)= 0.00256336 Iteration 2 RMS(Cart)= 0.00269600 RMS(Int)= 0.00099188 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00099187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 -0.00238 0.00000 0.00148 0.00141 2.63428 R2 2.64970 0.00010 0.00000 -0.00720 -0.00666 2.64304 R3 2.08009 -0.00034 0.00000 -0.00019 -0.00019 2.07989 R4 2.08235 0.00063 0.00000 0.00044 0.00044 2.08278 R5 2.79371 0.00681 0.00000 0.01992 0.01820 2.81191 R6 4.10693 0.00067 0.00000 -0.02260 -0.02247 4.08446 R7 4.51293 0.00185 0.00000 0.01017 0.00966 4.52259 R8 2.62421 0.00096 0.00000 0.00587 0.00645 2.63066 R9 2.08602 -0.00169 0.00000 -0.00208 -0.00208 2.08394 R10 2.83871 -0.00371 0.00000 -0.01609 -0.01565 2.82306 R11 4.08296 0.00206 0.00000 0.00020 0.00012 4.08308 R12 4.49897 0.00090 0.00000 0.01920 0.01891 4.51788 R13 2.08081 -0.00009 0.00000 -0.00076 -0.00076 2.08005 R14 2.12264 -0.00036 0.00000 -0.00106 -0.00106 2.12158 R15 2.12644 -0.00018 0.00000 0.00121 0.00121 2.12764 R16 2.87886 -0.00015 0.00000 -0.00344 -0.00294 2.87593 R17 2.11686 0.00108 0.00000 0.00047 0.00211 2.11897 R18 2.13091 0.00025 0.00000 -0.00179 -0.00179 2.12912 R19 4.48027 0.00078 0.00000 -0.18356 -0.18257 4.29770 R20 2.81260 -0.00032 0.00000 0.00138 0.00136 2.81396 R21 2.66593 -0.00069 0.00000 -0.00334 -0.00317 2.66276 R22 2.31309 -0.00798 0.00000 -0.00561 -0.00561 2.30749 R23 2.64267 0.00529 0.00000 0.01772 0.01648 2.65915 R24 2.05872 0.00094 0.00000 0.00719 0.00646 2.06518 R25 2.81537 0.00076 0.00000 -0.00106 -0.00115 2.81422 R26 2.06675 -0.00029 0.00000 0.00099 0.00065 2.06740 R27 2.66213 0.00088 0.00000 0.00120 0.00133 2.66346 R28 2.30452 0.00143 0.00000 0.00255 0.00255 2.30707 A1 2.05828 -0.00026 0.00000 0.00503 0.00384 2.06213 A2 2.11796 -0.00062 0.00000 -0.00589 -0.00528 2.11268 A3 2.09188 0.00099 0.00000 0.00321 0.00373 2.09561 A4 2.09638 0.00046 0.00000 -0.00207 -0.00200 2.09438 A5 2.07722 -0.00101 0.00000 0.00909 0.00951 2.08674 A6 1.67741 0.00090 0.00000 0.00798 0.00865 1.68606 A7 2.15037 0.00094 0.00000 0.00815 0.00808 2.15845 A8 2.03706 0.00071 0.00000 -0.00303 -0.00344 2.03362 A9 1.69425 -0.00001 0.00000 0.00917 0.00937 1.70362 A10 1.43232 -0.00017 0.00000 -0.01085 -0.00978 1.42254 A11 1.69743 -0.00133 0.00000 -0.02757 -0.02878 1.66865 A12 1.46656 -0.00090 0.00000 -0.00885 -0.01036 1.45620 A13 2.12697 -0.00194 0.00000 -0.02185 -0.02190 2.10507 A14 2.09344 0.00133 0.00000 0.00002 -0.00060 2.09284 A15 1.68932 -0.00056 0.00000 0.00002 0.00084 1.69016 A16 2.16167 -0.00079 0.00000 0.00044 0.00092 2.16259 A17 1.99815 0.00072 0.00000 0.02040 0.02127 2.01942 A18 1.72559 -0.00056 0.00000 -0.01259 -0.01296 1.71263 A19 1.40855 0.00014 0.00000 0.00889 0.00887 1.41742 A20 1.63153 0.00101 0.00000 0.01806 0.01664 1.64817 A21 1.44254 0.00068 0.00000 0.00270 0.00201 1.44455 A22 2.06732 0.00079 0.00000 -0.00232 -0.00289 2.06443 A23 2.07991 0.00110 0.00000 0.01530 0.01559 2.09549 A24 2.11909 -0.00182 0.00000 -0.00936 -0.00927 2.10982 A25 1.90958 0.00057 0.00000 0.00867 0.00889 1.91846 A26 1.88299 0.00004 0.00000 -0.00664 -0.00516 1.87783 A27 1.98898 -0.00070 0.00000 -0.00107 -0.00388 1.98510 A28 1.85397 -0.00006 0.00000 0.00182 0.00137 1.85534 A29 1.92135 0.00041 0.00000 -0.00446 -0.00285 1.91850 A30 1.90173 -0.00023 0.00000 0.00179 0.00189 1.90362 A31 1.96744 0.00057 0.00000 0.01526 0.01233 1.97977 A32 1.92906 -0.00071 0.00000 -0.00230 -0.00421 1.92485 A33 1.86603 0.00024 0.00000 0.00328 0.00505 1.87108 A34 1.94236 0.00044 0.00000 -0.02213 -0.01806 1.92429 A35 1.89667 -0.00071 0.00000 0.00451 0.00402 1.90069 A36 1.85697 0.00014 0.00000 0.00190 0.00127 1.85824 A37 1.62321 0.00065 0.00000 0.08657 0.08484 1.70805 A38 1.89964 0.00035 0.00000 0.00273 0.00253 1.90217 A39 2.35567 -0.00013 0.00000 -0.00331 -0.00321 2.35246 A40 2.02787 -0.00022 0.00000 0.00058 0.00068 2.02854 A41 1.72077 -0.00046 0.00000 0.02016 0.02076 1.74153 A42 1.89848 -0.00033 0.00000 -0.01371 -0.01381 1.88467 A43 1.87078 -0.00012 0.00000 -0.00270 -0.00255 1.86823 A44 2.12964 -0.00016 0.00000 -0.02214 -0.02083 2.10881 A45 2.18472 0.00039 0.00000 0.01379 0.01216 2.19688 A46 1.86039 -0.00113 0.00000 0.01271 0.01181 1.87219 A47 1.77467 0.00168 0.00000 -0.02006 -0.01907 1.75559 A48 1.87182 -0.00131 0.00000 -0.00414 -0.00379 1.86803 A49 2.20651 0.00054 0.00000 -0.00246 -0.00264 2.20387 A50 2.09843 0.00088 0.00000 0.00449 0.00431 2.10273 A51 1.89880 0.00018 0.00000 0.00347 0.00318 1.90198 A52 2.34959 0.00081 0.00000 0.00202 0.00216 2.35175 A53 2.03473 -0.00098 0.00000 -0.00545 -0.00531 2.02942 A54 1.88372 0.00090 0.00000 0.00071 0.00062 1.88434 A55 0.93521 0.00115 0.00000 0.02280 0.02161 0.95683 A56 1.89009 -0.00032 0.00000 -0.04337 -0.04724 1.84285 D1 -2.93652 -0.00108 0.00000 -0.00830 -0.00890 -2.94542 D2 0.61785 -0.00168 0.00000 -0.01845 -0.01935 0.59850 D3 -1.15902 -0.00044 0.00000 0.00693 0.00701 -1.15200 D4 -1.17565 -0.00029 0.00000 -0.01920 -0.01834 -1.19399 D5 0.01919 -0.00030 0.00000 0.00645 0.00608 0.02527 D6 -2.70963 -0.00090 0.00000 -0.00369 -0.00437 -2.71400 D7 1.79669 0.00034 0.00000 0.02169 0.02200 1.81869 D8 1.78006 0.00049 0.00000 -0.00444 -0.00336 1.77670 D9 0.04251 -0.00008 0.00000 -0.03172 -0.03127 0.01123 D10 2.99064 0.00012 0.00000 -0.01227 -0.01165 2.97900 D11 -2.91608 -0.00067 0.00000 -0.04524 -0.04511 -2.96119 D12 0.03205 -0.00047 0.00000 -0.02579 -0.02548 0.00658 D13 -0.71100 0.00073 0.00000 0.10376 0.10450 -0.60650 D14 -2.89702 0.00028 0.00000 0.12327 0.12238 -2.77464 D15 1.37207 0.00034 0.00000 0.12037 0.12022 1.49229 D16 2.82958 0.00019 0.00000 0.09386 0.09420 2.92378 D17 0.64356 -0.00027 0.00000 0.11337 0.11208 0.75564 D18 -1.37054 -0.00020 0.00000 0.11047 0.10993 -1.26061 D19 1.05431 0.00075 0.00000 0.09898 0.09966 1.15397 D20 -1.13171 0.00030 0.00000 0.11849 0.11753 -1.01418 D21 3.13738 0.00036 0.00000 0.11559 0.11538 -3.03043 D22 1.46833 0.00102 0.00000 0.11033 0.11016 1.57849 D23 -0.71769 0.00057 0.00000 0.12984 0.12804 -0.58965 D24 -2.73179 0.00063 0.00000 0.12694 0.12589 -2.60590 D25 -0.98151 -0.00041 0.00000 0.02842 0.02852 -0.95299 D26 0.96510 -0.00083 0.00000 0.02996 0.03024 0.99534 D27 1.13818 0.00026 0.00000 0.02983 0.03032 1.16849 D28 3.08478 -0.00016 0.00000 0.03136 0.03204 3.11682 D29 -3.08213 0.00071 0.00000 0.02288 0.02270 -3.05944 D30 -1.13553 0.00029 0.00000 0.02442 0.02442 -1.11111 D31 2.48112 -0.00196 0.00000 -0.04075 -0.04337 2.43775 D32 -1.69118 -0.00130 0.00000 -0.04877 -0.05067 -1.74185 D33 0.37000 -0.00035 0.00000 -0.04790 -0.04994 0.32006 D34 2.97180 -0.00084 0.00000 -0.01628 -0.01616 2.95565 D35 0.02821 -0.00140 0.00000 -0.03905 -0.03884 -0.01063 D36 -0.56914 -0.00034 0.00000 -0.01590 -0.01494 -0.58408 D37 2.77045 -0.00090 0.00000 -0.03867 -0.03762 2.73282 D38 1.14125 0.00078 0.00000 0.00527 0.00495 1.14620 D39 -1.80235 0.00022 0.00000 -0.01750 -0.01773 -1.82008 D40 1.21191 0.00111 0.00000 -0.01176 -0.01192 1.19999 D41 -1.73169 0.00055 0.00000 -0.03453 -0.03460 -1.76629 D42 2.58387 -0.00027 0.00000 0.10123 0.10061 2.68448 D43 -1.68954 -0.00002 0.00000 0.10432 0.10405 -1.58549 D44 0.42466 -0.00074 0.00000 0.10117 0.10031 0.52498 D45 -0.92905 -0.00040 0.00000 0.09267 0.09258 -0.83646 D46 1.08072 -0.00016 0.00000 0.09576 0.09603 1.17675 D47 -3.08826 -0.00088 0.00000 0.09261 0.09229 -2.99596 D48 0.84047 -0.00044 0.00000 0.09045 0.08979 0.93026 D49 2.85025 -0.00019 0.00000 0.09354 0.09323 2.94348 D50 -1.31874 -0.00091 0.00000 0.09039 0.08949 -1.22924 D51 0.40176 -0.00008 0.00000 0.09905 0.09844 0.50019 D52 2.41153 0.00016 0.00000 0.10214 0.10188 2.51341 D53 -1.75745 -0.00056 0.00000 0.09899 0.09814 -1.65931 D54 -1.04572 -0.00050 0.00000 0.03365 0.03330 -1.01242 D55 0.91220 -0.00165 0.00000 0.02533 0.02532 0.93752 D56 3.07628 0.00181 0.00000 0.05953 0.05895 3.13522 D57 -1.24899 0.00066 0.00000 0.05122 0.05097 -1.19802 D58 1.06127 0.00095 0.00000 0.03682 0.03582 1.09709 D59 3.01919 -0.00020 0.00000 0.02851 0.02784 3.04703 D60 0.18826 0.00010 0.00000 -0.13450 -0.13457 0.05369 D61 2.36704 -0.00006 0.00000 -0.14316 -0.14490 2.22214 D62 -1.87695 -0.00007 0.00000 -0.15085 -0.15128 -2.02823 D63 -1.96457 -0.00046 0.00000 -0.14169 -0.14122 -2.10579 D64 0.21421 -0.00062 0.00000 -0.15035 -0.15155 0.06266 D65 2.25341 -0.00063 0.00000 -0.15804 -0.15793 2.09548 D66 2.29201 -0.00048 0.00000 -0.14241 -0.14235 2.14966 D67 -1.81240 -0.00064 0.00000 -0.15106 -0.15268 -1.96508 D68 0.22680 -0.00065 0.00000 -0.15876 -0.15906 0.06774 D69 0.72049 -0.00042 0.00000 -0.08945 -0.09333 0.62716 D70 -1.47967 -0.00095 0.00000 -0.09114 -0.09293 -1.57260 D71 2.74026 -0.00041 0.00000 -0.08568 -0.08879 2.65146 D72 -0.49530 -0.00053 0.00000 0.06103 0.06328 -0.43202 D73 0.16647 0.00074 0.00000 0.13526 0.13471 0.30117 D74 1.96798 -0.00055 0.00000 -0.01065 -0.01061 1.95737 D75 -0.00070 0.00003 0.00000 -0.00299 -0.00311 -0.00380 D76 -2.70201 -0.00032 0.00000 0.01555 0.01533 -2.68668 D77 -1.17930 -0.00043 0.00000 -0.01062 -0.01050 -1.18979 D78 3.13522 0.00014 0.00000 -0.00297 -0.00300 3.13222 D79 0.43390 -0.00020 0.00000 0.01558 0.01544 0.44934 D80 -0.00280 -0.00007 0.00000 0.00922 0.00923 0.00643 D81 -3.13991 -0.00016 0.00000 0.00921 0.00916 -3.13076 D82 0.04906 0.00159 0.00000 -0.03901 -0.03870 0.01036 D83 -1.84084 0.00073 0.00000 -0.02009 -0.02059 -1.86143 D84 1.78662 0.00036 0.00000 -0.01686 -0.01734 1.76927 D85 1.89360 0.00088 0.00000 -0.02302 -0.02204 1.87156 D86 0.00370 0.00002 0.00000 -0.00410 -0.00394 -0.00023 D87 -2.65203 -0.00035 0.00000 -0.00088 -0.00069 -2.65272 D88 -1.70591 0.00106 0.00000 -0.05403 -0.05256 -1.75847 D89 2.68738 0.00019 0.00000 -0.03511 -0.03445 2.65293 D90 0.03165 -0.00018 0.00000 -0.03189 -0.03120 0.00045 D91 -2.29550 -0.00149 0.00000 -0.10910 -0.10772 -2.40323 D92 1.36751 -0.00173 0.00000 -0.08042 -0.07943 1.28808 D93 -1.95484 0.00094 0.00000 0.00568 0.00588 -1.94895 D94 1.20020 0.00069 0.00000 0.00206 0.00232 1.20252 D95 -0.00556 -0.00006 0.00000 0.00991 0.00975 0.00420 D96 -3.13371 -0.00031 0.00000 0.00630 0.00619 -3.12751 D97 2.68612 0.00022 0.00000 0.00482 0.00460 2.69072 D98 -0.44203 -0.00002 0.00000 0.00121 0.00104 -0.44099 D99 0.00509 0.00009 0.00000 -0.01172 -0.01166 -0.00658 D100 3.13598 0.00030 0.00000 -0.00879 -0.00879 3.12719 Item Value Threshold Converged? Maximum Force 0.007982 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.275131 0.001800 NO RMS Displacement 0.050793 0.001200 NO Predicted change in Energy=-1.342363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079261 -1.545005 -0.047963 2 6 0 -1.798293 -1.776716 0.450701 3 6 0 -2.732726 0.773449 0.445890 4 6 0 -3.561726 -0.232223 -0.043276 5 1 0 -3.633079 -2.334189 -0.578870 6 1 0 -4.499340 0.012522 -0.565346 7 1 0 -2.997314 1.835274 0.309386 8 1 0 -1.315009 -2.754983 0.295170 9 6 0 -1.785300 0.480221 1.563093 10 1 0 -0.910129 1.181898 1.516569 11 1 0 -2.318659 0.703811 2.529110 12 6 0 -1.294415 -0.960098 1.587974 13 1 0 -0.173910 -0.987812 1.620082 14 1 0 -1.653389 -1.451709 2.536061 15 6 0 -1.271448 -1.361458 -2.293880 16 6 0 -0.733938 -0.684851 -1.081175 17 6 0 -1.223368 0.634388 -1.093919 18 6 0 -2.064205 0.775878 -2.314882 19 8 0 -2.073130 -0.450297 -3.009823 20 1 0 0.201046 -1.016608 -0.622858 21 1 0 -0.738909 1.508801 -0.649415 22 8 0 -1.164284 -2.479008 -2.774098 23 8 0 -2.705088 1.685995 -2.816305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394000 0.000000 3 C 2.395664 2.715976 0.000000 4 C 1.398639 2.395655 1.392085 0.000000 5 H 1.100631 2.176519 3.393845 2.170302 0.000000 6 H 2.170299 3.395494 2.173139 1.100717 2.501528 7 H 3.400103 3.808424 1.102775 2.171975 4.310176 8 H 2.166650 1.102162 3.805584 3.395085 2.512860 9 C 2.893333 2.516217 1.493902 2.498737 3.990388 10 H 3.819541 3.267767 2.152915 3.385826 4.916115 11 H 3.503854 3.277740 2.125114 3.006418 4.540560 12 C 2.490799 1.488001 2.525526 2.886430 3.471698 13 H 3.396160 2.151381 3.320890 3.849022 4.314391 14 H 2.952795 2.115503 3.238072 3.432474 3.794831 15 C 2.888947 2.825372 3.768222 3.403786 3.076485 16 C 2.703319 2.161404 2.907528 3.046062 3.373077 17 C 3.047641 2.920584 2.160673 2.706063 3.858035 18 C 3.399377 3.772916 2.840561 2.901556 3.891995 19 O 3.314106 3.716201 3.724859 3.326240 3.448481 20 H 3.371961 2.393250 3.599103 3.887110 4.054438 21 H 3.894191 3.623143 2.390761 3.371478 4.811421 22 O 3.459958 3.360730 4.838058 4.272371 3.306803 23 O 4.271193 4.846233 3.387539 3.478948 4.693524 6 7 8 9 10 6 H 0.000000 7 H 2.518664 0.000000 8 H 4.305756 4.888846 0.000000 9 C 3.480662 2.208377 3.506472 0.000000 10 H 4.310945 2.498105 4.141832 1.122693 0.000000 11 H 3.848235 2.582239 4.238049 1.125901 1.799379 12 C 3.981748 3.514080 2.212098 1.521876 2.177366 13 H 4.948344 4.202303 2.486039 2.180584 2.293551 14 H 4.456695 4.191476 2.614310 2.167122 2.920220 15 C 3.910874 4.469306 2.940576 4.304889 4.595512 16 C 3.864022 3.661634 2.552923 3.074884 3.203759 17 C 3.376107 2.560912 3.664124 2.720156 2.685615 18 C 3.094102 2.979898 4.454285 3.899217 4.022034 19 O 3.475078 4.134622 4.099915 4.675497 4.950238 20 H 4.812072 4.385409 2.482568 3.311261 3.262711 21 H 4.048056 2.475131 4.404996 2.654827 2.197195 22 O 4.712632 5.610784 3.085334 5.287147 5.645941 23 O 3.329665 3.142869 5.597846 4.634548 4.716968 11 12 13 14 15 11 H 0.000000 12 C 2.168733 0.000000 13 H 2.878866 1.121308 0.000000 14 H 2.255858 1.126682 1.800854 0.000000 15 C 5.350067 3.902616 4.082070 4.845859 0.000000 16 C 4.180178 2.741215 2.775285 3.810231 1.489083 17 C 3.785607 3.120895 3.331471 4.208737 2.329296 18 C 4.851206 4.340332 4.708266 5.353743 2.279718 19 O 5.663217 4.691059 5.033088 5.651180 1.409072 20 H 4.386759 2.669715 2.274247 3.688768 2.253769 21 H 3.639593 3.377863 3.420953 4.443889 3.350560 22 O 6.291815 4.620789 4.744820 5.430686 1.221070 23 O 5.448622 5.328178 5.765209 6.292780 3.408111 16 17 18 19 20 16 C 0.000000 17 C 1.407159 0.000000 18 C 2.329244 1.489221 0.000000 19 O 2.359689 2.359942 1.409443 0.000000 20 H 1.092845 2.230839 3.347733 3.345173 0.000000 21 H 2.235744 1.094021 2.251082 3.345107 2.694793 22 O 2.504034 3.538323 3.408082 2.235449 2.937783 23 O 3.537940 2.503594 1.220847 2.236194 4.534411 21 22 23 21 H 0.000000 22 O 4.538485 0.000000 23 O 2.931326 4.441070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848721 -0.691163 1.434328 2 6 0 1.310711 -1.348281 0.295031 3 6 0 1.296514 1.367659 0.294177 4 6 0 0.848616 0.707476 1.434987 5 1 0 0.347276 -1.243059 2.243865 6 1 0 0.352350 1.258460 2.248445 7 1 0 1.152308 2.455158 0.181649 8 1 0 1.154990 -2.433687 0.183655 9 6 0 2.387984 0.769828 -0.532282 10 1 0 2.303661 1.126877 -1.593340 11 1 0 3.366651 1.166803 -0.142057 12 6 0 2.419301 -0.751338 -0.497961 13 1 0 2.416931 -1.163274 -1.540858 14 1 0 3.385410 -1.085916 -0.024567 15 6 0 -1.454890 -1.149398 -0.247759 16 6 0 -0.269850 -0.695222 -1.026713 17 6 0 -0.287254 0.711819 -1.021140 18 6 0 -1.483450 1.130123 -0.238890 19 8 0 -2.159199 -0.020298 0.215451 20 1 0 0.164097 -1.327203 -1.805558 21 1 0 0.128713 1.367323 -1.791962 22 8 0 -1.921296 -2.237099 0.052881 23 8 0 -1.978356 2.203584 0.066424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583585 0.8571363 0.6500449 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 468.5516621448 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.003200 -0.000047 0.008709 Ang= -1.06 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) = -0.513941381707E-01 A.U. after 15 cycles NFock= 14 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 6 0.000118301 0.001292567 0.000124380 2 6 -0.002145411 -0.001150502 -0.002008772 3 6 0.001926557 -0.000283154 0.002745229 4 6 -0.000011441 -0.001002350 -0.000570865 5 1 0.000418853 -0.000231052 0.000158864 6 1 0.000006241 0.000301841 0.000179732 7 1 -0.000605550 -0.000718675 -0.000540239 8 1 -0.000099795 -0.000250133 0.000229370 9 6 -0.000779252 0.001447281 -0.000792949 10 1 -0.000030062 0.000026205 0.000089434 11 1 -0.000257749 -0.000090116 -0.000139364 12 6 -0.000261203 0.000271493 0.000911547 13 1 0.000490481 0.000411748 -0.000287524 14 1 0.000338414 -0.000118190 0.000165338 15 6 -0.000063436 -0.000840708 -0.000325251 16 6 0.001045074 -0.000699708 0.000349266 17 6 -0.000337244 0.001650714 0.000245437 18 6 -0.000382960 0.000213293 -0.000298213 19 8 -0.000048606 0.000274231 0.000138489 20 1 0.000163235 -0.000331656 -0.000195145 21 1 0.000036460 -0.000490104 -0.000716025 22 8 0.000034065 0.001080636 0.000339002 23 8 0.000445028 -0.000763661 0.000198257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745229 RMS 0.000760285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476831 RMS 0.000286489 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 9 10 12 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 --- -0.09923 0.00086 0.00299 0.00541 0.00693 Eigenvalues --- 0.00774 0.00944 0.01000 0.01229 0.01455 Eigenvalues --- 0.01607 0.01675 0.01923 0.02232 0.02267 Eigenvalues --- 0.02594 0.02907 0.02953 0.03076 0.03330 Eigenvalues --- 0.03396 0.03674 0.03695 0.03821 0.04228 Eigenvalues --- 0.04714 0.05023 0.05252 0.05427 0.06466 Eigenvalues --- 0.06781 0.07219 0.07648 0.10155 0.10533 Eigenvalues --- 0.11720 0.12515 0.14107 0.14493 0.20389 Eigenvalues --- 0.25403 0.27406 0.28190 0.30458 0.30926 Eigenvalues --- 0.31547 0.31867 0.32222 0.32346 0.32451 Eigenvalues --- 0.32750 0.33850 0.36115 0.36706 0.37977 Eigenvalues --- 0.42547 0.46629 0.48106 0.51871 0.55229 Eigenvalues --- 0.74613 0.92223 1.04403 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.54332 0.49031 0.19379 -0.18185 0.16806 D88 D87 D98 D97 R23 1 0.16145 -0.15886 0.15752 0.15591 -0.14628 RFO step: Lambda0=1.967131333D-08 Lambda=-2.05420836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01373875 RMS(Int)= 0.00019412 Iteration 2 RMS(Cart)= 0.00018840 RMS(Int)= 0.00007981 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 -0.00087 0.00000 -0.00216 -0.00217 2.63211 R2 2.64304 -0.00072 0.00000 -0.00390 -0.00387 2.63918 R3 2.07989 -0.00012 0.00000 0.00037 0.00037 2.08026 R4 2.08278 0.00015 0.00000 0.00065 0.00065 2.08343 R5 2.81191 0.00125 0.00000 0.00362 0.00353 2.81545 R6 4.08446 -0.00005 0.00000 0.00433 0.00436 4.08882 R7 4.52259 0.00037 0.00000 0.01483 0.01482 4.53740 R8 2.63066 0.00041 0.00000 0.00264 0.00268 2.63334 R9 2.08394 -0.00048 0.00000 -0.00073 -0.00073 2.08321 R10 2.82306 -0.00148 0.00000 -0.00754 -0.00747 2.81559 R11 4.08308 0.00022 0.00000 -0.00082 -0.00081 4.08227 R12 4.51788 0.00012 0.00000 0.01624 0.01620 4.53409 R13 2.08005 -0.00002 0.00000 0.00013 0.00013 2.08019 R14 2.12158 -0.00001 0.00000 -0.00039 -0.00039 2.12119 R15 2.12764 -0.00002 0.00000 0.00049 0.00049 2.12813 R16 2.87593 0.00061 0.00000 0.00294 0.00301 2.87893 R17 2.11897 0.00048 0.00000 0.00212 0.00227 2.12123 R18 2.12912 0.00008 0.00000 -0.00075 -0.00075 2.12837 R19 4.29770 0.00008 0.00000 -0.05781 -0.05780 4.23990 R20 2.81396 -0.00014 0.00000 0.00010 0.00009 2.81405 R21 2.66276 -0.00011 0.00000 -0.00042 -0.00040 2.66236 R22 2.30749 -0.00112 0.00000 -0.00161 -0.00161 2.30588 R23 2.65915 0.00075 0.00000 0.00169 0.00158 2.66073 R24 2.06518 -0.00019 0.00000 0.00008 -0.00003 2.06515 R25 2.81422 0.00002 0.00000 0.00048 0.00047 2.81469 R26 2.06740 -0.00059 0.00000 -0.00228 -0.00230 2.06510 R27 2.66346 -0.00035 0.00000 -0.00095 -0.00094 2.66252 R28 2.30707 -0.00088 0.00000 -0.00060 -0.00060 2.30647 A1 2.06213 0.00005 0.00000 0.00045 0.00038 2.06250 A2 2.11268 -0.00054 0.00000 -0.00759 -0.00755 2.10513 A3 2.09561 0.00050 0.00000 0.00712 0.00716 2.10277 A4 2.09438 0.00010 0.00000 0.00060 0.00059 2.09498 A5 2.08674 -0.00014 0.00000 0.00494 0.00497 2.09171 A6 1.68606 0.00028 0.00000 0.00287 0.00291 1.68897 A7 2.15845 0.00019 0.00000 0.00090 0.00089 2.15934 A8 2.03362 0.00003 0.00000 -0.00470 -0.00472 2.02890 A9 1.70362 0.00003 0.00000 0.00521 0.00520 1.70883 A10 1.42254 0.00001 0.00000 0.00126 0.00135 1.42389 A11 1.66865 -0.00030 0.00000 -0.01041 -0.01047 1.65818 A12 1.45620 -0.00017 0.00000 -0.00627 -0.00638 1.44982 A13 2.10507 -0.00060 0.00000 -0.01385 -0.01384 2.09123 A14 2.09284 0.00042 0.00000 0.00198 0.00192 2.09476 A15 1.69016 -0.00013 0.00000 -0.00113 -0.00109 1.68907 A16 2.16259 -0.00030 0.00000 -0.00322 -0.00320 2.15939 A17 2.01942 0.00018 0.00000 0.01046 0.01051 2.02994 A18 1.71263 -0.00012 0.00000 0.00005 -0.00001 1.71262 A19 1.41742 0.00018 0.00000 0.00775 0.00768 1.42510 A20 1.64817 0.00028 0.00000 0.00539 0.00533 1.65350 A21 1.44455 0.00018 0.00000 0.00348 0.00349 1.44805 A22 2.06443 0.00016 0.00000 -0.00095 -0.00098 2.06345 A23 2.09549 0.00025 0.00000 0.00679 0.00682 2.10231 A24 2.10982 -0.00040 0.00000 -0.00526 -0.00525 2.10457 A25 1.91846 0.00008 0.00000 0.00256 0.00259 1.92106 A26 1.87783 0.00000 0.00000 -0.00161 -0.00154 1.87629 A27 1.98510 -0.00032 0.00000 -0.00405 -0.00422 1.98088 A28 1.85534 0.00000 0.00000 0.00199 0.00196 1.85730 A29 1.91850 0.00025 0.00000 0.00150 0.00161 1.92011 A30 1.90362 0.00001 0.00000 -0.00008 -0.00010 1.90352 A31 1.97977 -0.00005 0.00000 0.00263 0.00235 1.98212 A32 1.92485 -0.00012 0.00000 -0.00348 -0.00361 1.92124 A33 1.87108 0.00009 0.00000 0.00360 0.00376 1.87484 A34 1.92429 0.00014 0.00000 -0.00387 -0.00351 1.92079 A35 1.90069 -0.00004 0.00000 0.00269 0.00263 1.90332 A36 1.85824 -0.00003 0.00000 -0.00149 -0.00157 1.85667 A37 1.70805 0.00007 0.00000 0.02780 0.02777 1.73582 A38 1.90217 0.00007 0.00000 0.00060 0.00057 1.90274 A39 2.35246 -0.00002 0.00000 -0.00063 -0.00063 2.35183 A40 2.02854 -0.00005 0.00000 0.00000 0.00000 2.02854 A41 1.74153 -0.00021 0.00000 0.00212 0.00214 1.74367 A42 1.88467 -0.00008 0.00000 -0.00837 -0.00837 1.87629 A43 1.86823 -0.00008 0.00000 -0.00041 -0.00039 1.86784 A44 2.10881 -0.00010 0.00000 -0.00438 -0.00428 2.10453 A45 2.19688 0.00018 0.00000 0.00459 0.00447 2.20135 A46 1.87219 -0.00025 0.00000 0.00642 0.00641 1.87860 A47 1.75559 0.00029 0.00000 -0.00780 -0.00775 1.74784 A48 1.86803 -0.00026 0.00000 -0.00084 -0.00082 1.86722 A49 2.20387 0.00006 0.00000 -0.00371 -0.00379 2.20008 A50 2.10273 0.00016 0.00000 -0.00016 -0.00017 2.10256 A51 1.90198 0.00017 0.00000 0.00085 0.00082 1.90280 A52 2.35175 0.00013 0.00000 0.00038 0.00040 2.35215 A53 2.02942 -0.00031 0.00000 -0.00124 -0.00122 2.02820 A54 1.88434 0.00010 0.00000 -0.00025 -0.00027 1.88408 A55 0.95683 0.00027 0.00000 0.00424 0.00410 0.96093 A56 1.84285 -0.00011 0.00000 -0.01283 -0.01309 1.82976 D1 -2.94542 -0.00028 0.00000 -0.00827 -0.00831 -2.95373 D2 0.59850 -0.00027 0.00000 -0.00957 -0.00963 0.58886 D3 -1.15200 -0.00005 0.00000 -0.00019 -0.00020 -1.15220 D4 -1.19399 -0.00005 0.00000 -0.00540 -0.00533 -1.19932 D5 0.02527 -0.00015 0.00000 -0.00768 -0.00770 0.01757 D6 -2.71400 -0.00014 0.00000 -0.00897 -0.00902 -2.72302 D7 1.81869 0.00008 0.00000 0.00040 0.00041 1.81910 D8 1.77670 0.00008 0.00000 -0.00481 -0.00472 1.77198 D9 0.01123 -0.00005 0.00000 -0.00560 -0.00558 0.00565 D10 2.97900 -0.00004 0.00000 -0.00240 -0.00236 2.97664 D11 -2.96119 -0.00007 0.00000 -0.00471 -0.00470 -2.96589 D12 0.00658 -0.00006 0.00000 -0.00151 -0.00148 0.00509 D13 -0.60650 0.00010 0.00000 0.03087 0.03094 -0.57556 D14 -2.77464 0.00004 0.00000 0.03672 0.03662 -2.73802 D15 1.49229 0.00008 0.00000 0.03828 0.03828 1.53057 D16 2.92378 0.00009 0.00000 0.02851 0.02857 2.95235 D17 0.75564 0.00004 0.00000 0.03437 0.03425 0.78989 D18 -1.26061 0.00008 0.00000 0.03593 0.03591 -1.22471 D19 1.15397 0.00021 0.00000 0.02905 0.02909 1.18306 D20 -1.01418 0.00016 0.00000 0.03490 0.03477 -0.97941 D21 -3.03043 0.00020 0.00000 0.03647 0.03643 -2.99400 D22 1.57849 0.00018 0.00000 0.02936 0.02935 1.60784 D23 -0.58965 0.00013 0.00000 0.03521 0.03503 -0.55462 D24 -2.60590 0.00017 0.00000 0.03678 0.03668 -2.56922 D25 -0.95299 -0.00006 0.00000 0.00647 0.00649 -0.94650 D26 0.99534 -0.00027 0.00000 0.00428 0.00433 0.99967 D27 1.16849 0.00011 0.00000 0.00889 0.00894 1.17743 D28 3.11682 -0.00009 0.00000 0.00669 0.00677 3.12360 D29 -3.05944 0.00009 0.00000 0.00291 0.00290 -3.05654 D30 -1.11111 -0.00011 0.00000 0.00071 0.00073 -1.11037 D31 2.43775 -0.00029 0.00000 -0.01135 -0.01156 2.42619 D32 -1.74185 -0.00011 0.00000 -0.00955 -0.00971 -1.75155 D33 0.32006 -0.00004 0.00000 -0.01322 -0.01340 0.30666 D34 2.95565 -0.00023 0.00000 -0.00306 -0.00306 2.95259 D35 -0.01063 -0.00030 0.00000 -0.00754 -0.00754 -0.01817 D36 -0.58408 -0.00017 0.00000 -0.00478 -0.00473 -0.58882 D37 2.73282 -0.00024 0.00000 -0.00926 -0.00921 2.72362 D38 1.14620 0.00017 0.00000 0.00130 0.00128 1.14748 D39 -1.82008 0.00009 0.00000 -0.00319 -0.00320 -1.82328 D40 1.19999 0.00021 0.00000 -0.00062 -0.00061 1.19938 D41 -1.76629 0.00013 0.00000 -0.00511 -0.00508 -1.77137 D42 2.68448 -0.00002 0.00000 0.02690 0.02688 2.71136 D43 -1.58549 0.00002 0.00000 0.02971 0.02970 -1.55579 D44 0.52498 -0.00017 0.00000 0.02591 0.02584 0.55082 D45 -0.83646 -0.00014 0.00000 0.02000 0.01997 -0.81649 D46 1.17675 -0.00010 0.00000 0.02281 0.02280 1.19955 D47 -2.99596 -0.00029 0.00000 0.01901 0.01894 -2.97703 D48 0.93026 -0.00011 0.00000 0.02462 0.02459 0.95485 D49 2.94348 -0.00007 0.00000 0.02743 0.02741 2.97089 D50 -1.22924 -0.00025 0.00000 0.02363 0.02355 -1.20569 D51 0.50019 0.00012 0.00000 0.02807 0.02802 0.52821 D52 2.51341 0.00015 0.00000 0.03088 0.03085 2.54426 D53 -1.65931 -0.00003 0.00000 0.02708 0.02699 -1.63232 D54 -1.01242 -0.00008 0.00000 0.00371 0.00371 -1.00872 D55 0.93752 -0.00033 0.00000 0.00169 0.00169 0.93921 D56 3.13522 0.00060 0.00000 0.01833 0.01831 -3.12965 D57 -1.19802 0.00035 0.00000 0.01631 0.01629 -1.18173 D58 1.09709 0.00038 0.00000 0.00655 0.00648 1.10357 D59 3.04703 0.00013 0.00000 0.00453 0.00446 3.05149 D60 0.05369 0.00004 0.00000 -0.03668 -0.03665 0.01704 D61 2.22214 -0.00005 0.00000 -0.04232 -0.04238 2.17976 D62 -2.02823 -0.00002 0.00000 -0.04475 -0.04474 -2.07297 D63 -2.10579 -0.00002 0.00000 -0.03825 -0.03822 -2.14400 D64 0.06266 -0.00010 0.00000 -0.04389 -0.04395 0.01871 D65 2.09548 -0.00008 0.00000 -0.04631 -0.04631 2.04917 D66 2.14966 -0.00016 0.00000 -0.04144 -0.04143 2.10823 D67 -1.96508 -0.00024 0.00000 -0.04708 -0.04716 -2.01224 D68 0.06774 -0.00022 0.00000 -0.04950 -0.04952 0.01822 D69 0.62716 -0.00010 0.00000 -0.02376 -0.02411 0.60305 D70 -1.57260 -0.00005 0.00000 -0.02182 -0.02200 -1.59459 D71 2.65146 -0.00006 0.00000 -0.02210 -0.02237 2.62909 D72 -0.43202 -0.00004 0.00000 0.01682 0.01699 -0.41504 D73 0.30117 0.00013 0.00000 0.03203 0.03205 0.33323 D74 1.95737 -0.00019 0.00000 -0.01370 -0.01370 1.94366 D75 -0.00380 0.00001 0.00000 -0.00529 -0.00530 -0.00911 D76 -2.68668 -0.00003 0.00000 -0.00639 -0.00638 -2.69306 D77 -1.18979 -0.00022 0.00000 -0.02252 -0.02251 -1.21231 D78 3.13222 -0.00002 0.00000 -0.01410 -0.01411 3.11811 D79 0.44934 -0.00005 0.00000 -0.01521 -0.01519 0.43415 D80 0.00643 -0.00003 0.00000 0.00765 0.00766 0.01409 D81 -3.13076 -0.00001 0.00000 0.01463 0.01464 -3.11612 D82 0.01036 0.00044 0.00000 -0.00430 -0.00429 0.00607 D83 -1.86143 0.00033 0.00000 0.00216 0.00213 -1.85930 D84 1.76927 0.00039 0.00000 0.01189 0.01184 1.78112 D85 1.87156 0.00013 0.00000 -0.00557 -0.00552 1.86604 D86 -0.00023 0.00002 0.00000 0.00089 0.00090 0.00067 D87 -2.65272 0.00008 0.00000 0.01062 0.01062 -2.64210 D88 -1.75847 0.00007 0.00000 -0.00754 -0.00744 -1.76591 D89 2.65293 -0.00004 0.00000 -0.00107 -0.00102 2.65191 D90 0.00045 0.00002 0.00000 0.00865 0.00869 0.00914 D91 -2.40323 -0.00025 0.00000 -0.02236 -0.02224 -2.42547 D92 1.28808 -0.00020 0.00000 -0.02162 -0.02151 1.26657 D93 -1.94895 0.00020 0.00000 0.00018 0.00016 -1.94879 D94 1.20252 0.00022 0.00000 0.00112 0.00112 1.20364 D95 0.00420 -0.00004 0.00000 0.00378 0.00378 0.00797 D96 -3.12751 -0.00002 0.00000 0.00472 0.00474 -3.12278 D97 2.69072 -0.00012 0.00000 -0.00645 -0.00649 2.68423 D98 -0.44099 -0.00010 0.00000 -0.00550 -0.00553 -0.44652 D99 -0.00658 0.00005 0.00000 -0.00709 -0.00710 -0.01368 D100 3.12719 0.00003 0.00000 -0.00783 -0.00785 3.11934 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.079553 0.001800 NO RMS Displacement 0.013733 0.001200 NO Predicted change in Energy=-1.081934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084910 -1.541864 -0.047023 2 6 0 -1.806071 -1.776297 0.452623 3 6 0 -2.730940 0.774483 0.445395 4 6 0 -3.562300 -0.229397 -0.047466 5 1 0 -3.635331 -2.336418 -0.573844 6 1 0 -4.496989 0.024129 -0.570740 7 1 0 -3.001360 1.832696 0.296015 8 1 0 -1.328773 -2.759537 0.307910 9 6 0 -1.796898 0.483947 1.569272 10 1 0 -0.931274 1.198148 1.545122 11 1 0 -2.349348 0.685820 2.529625 12 6 0 -1.287996 -0.951965 1.580359 13 1 0 -0.165538 -0.962509 1.581537 14 1 0 -1.611292 -1.449221 2.537822 15 6 0 -1.273367 -1.364321 -2.295858 16 6 0 -0.730423 -0.694488 -1.081754 17 6 0 -1.216461 0.626943 -1.087983 18 6 0 -2.061101 0.774104 -2.305950 19 8 0 -2.079965 -0.450513 -3.002427 20 1 0 0.204694 -1.034948 -0.630179 21 1 0 -0.721316 1.496456 -0.648671 22 8 0 -1.160808 -2.475814 -2.786619 23 8 0 -2.698109 1.687845 -2.804940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.394417 2.713284 0.000000 4 C 1.396593 2.393183 1.393501 0.000000 5 H 1.100827 2.171074 3.396244 2.173004 0.000000 6 H 2.172689 3.395562 2.171287 1.100788 2.512896 7 H 3.392979 3.805005 1.102386 2.164453 4.305820 8 H 2.166269 1.102505 3.804506 3.393603 2.505340 9 C 2.894010 2.521049 1.489948 2.497868 3.990895 10 H 3.831545 3.287270 2.151207 3.390652 4.929006 11 H 3.484644 3.266665 2.120729 2.991701 4.518760 12 C 2.495046 1.489870 2.520090 2.888664 3.473800 13 H 3.392727 2.151290 3.299886 3.837851 4.309613 14 H 2.976837 2.119663 3.252187 3.460941 3.816585 15 C 2.893177 2.829779 3.770076 3.403312 3.080451 16 C 2.707827 2.163711 2.914126 3.050506 3.375263 17 C 3.046050 2.914905 2.160246 2.705356 3.859635 18 C 3.393324 3.765543 2.831710 2.891602 3.892781 19 O 3.306868 3.710808 3.716431 3.313307 3.445841 20 H 3.379131 2.401091 3.612318 3.895986 4.054971 21 H 3.896145 3.619455 2.399336 3.378047 4.815393 22 O 3.475604 3.376149 4.845169 4.279780 3.322510 23 O 4.264592 4.838154 3.376387 3.467896 4.695836 6 7 8 9 10 6 H 0.000000 7 H 2.501816 0.000000 8 H 4.307947 4.887360 0.000000 9 C 3.475856 2.211569 3.511461 0.000000 10 H 4.309236 2.499635 4.165569 1.122485 0.000000 11 H 3.829159 2.594120 4.224698 1.126158 1.800739 12 C 3.984673 3.512761 2.210905 1.523466 2.179789 13 H 4.936316 4.184211 2.490893 2.180303 2.292622 14 H 4.490118 4.210577 2.601778 2.170178 2.907995 15 C 3.910955 4.463707 2.954540 4.316180 4.629947 16 C 3.868406 3.666341 2.560003 3.090957 3.243900 17 C 3.375320 2.560303 3.664612 2.723667 2.709400 18 C 3.083337 2.962249 4.455916 3.895041 4.035725 19 O 3.461271 4.116033 4.105388 4.674803 4.971698 20 H 4.819854 4.399999 2.491132 3.339311 3.317992 21 H 4.053335 2.490800 4.404262 2.664831 2.223915 22 O 4.721222 5.608344 3.112045 5.304582 5.684599 23 O 3.315957 3.119113 5.598582 4.625504 4.720651 11 12 13 14 15 11 H 0.000000 12 C 2.170233 0.000000 13 H 2.895667 1.122509 0.000000 14 H 2.259024 1.126285 1.800437 0.000000 15 C 5.352205 3.898117 4.052522 4.846221 0.000000 16 C 4.191447 2.732038 2.735699 3.800905 1.489132 17 C 3.791304 3.101309 3.279807 4.196761 2.329664 18 C 4.844963 4.322084 4.660637 5.348610 2.278923 19 O 5.653974 4.677671 4.993986 5.649020 1.408860 20 H 4.412316 2.668612 2.243659 3.675004 2.251141 21 H 3.661855 3.359236 3.365891 4.429763 3.346944 22 O 6.298493 4.626964 4.728789 5.441186 1.220218 23 O 5.439051 5.309225 5.716596 6.290267 3.406578 16 17 18 19 20 16 C 0.000000 17 C 1.407996 0.000000 18 C 2.329404 1.489468 0.000000 19 O 2.360037 2.360434 1.408945 0.000000 20 H 1.092829 2.234088 3.348836 3.344965 0.000000 21 H 2.233356 1.092802 2.250198 3.343170 2.695522 22 O 2.502983 3.537735 3.406397 2.234562 2.931028 23 O 3.537891 2.503744 1.220530 2.234654 4.535355 21 22 23 21 H 0.000000 22 O 4.532428 0.000000 23 O 2.931525 4.438433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843815 -0.691992 1.438917 2 6 0 1.300523 -1.356266 0.303051 3 6 0 1.306870 1.356978 0.289771 4 6 0 0.850407 0.704574 1.433387 5 1 0 0.342159 -1.244810 2.247962 6 1 0 0.358020 1.268026 2.240735 7 1 0 1.159287 2.444226 0.183162 8 1 0 1.146483 -2.443087 0.200055 9 6 0 2.399775 0.755910 -0.525227 10 1 0 2.340463 1.127306 -1.582828 11 1 0 3.377210 1.131195 -0.110483 12 6 0 2.403622 -0.767442 -0.506992 13 1 0 2.365972 -1.165018 -1.556058 14 1 0 3.375293 -1.127383 -0.065612 15 6 0 -1.467683 -1.139416 -0.242529 16 6 0 -0.278012 -0.704616 -1.025565 17 6 0 -0.276968 0.703380 -1.025877 18 6 0 -1.465963 1.139506 -0.241912 19 8 0 -2.152476 0.000384 0.223089 20 1 0 0.143336 -1.349427 -1.800780 21 1 0 0.138607 1.346086 -1.805904 22 8 0 -1.953983 -2.218832 0.052949 23 8 0 -1.949184 2.219597 0.057412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581567 0.8579008 0.6509217 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 468.6346578039 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001169 -0.000049 0.004581 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514921886327E-01 A.U. after 14 cycles NFock= 13 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 6 -0.000134654 -0.000577583 -0.000264751 2 6 0.000490999 -0.000383689 -0.000204895 3 6 -0.000327282 0.000035818 -0.000442043 4 6 -0.000189565 0.000619926 -0.000148013 5 1 -0.000182256 0.000229731 0.000087930 6 1 0.000038645 -0.000227139 0.000000884 7 1 0.000133593 0.000099163 0.000068854 8 1 -0.000118987 0.000030162 -0.000011156 9 6 0.000213845 -0.000405443 0.000350075 10 1 0.000039478 -0.000106858 0.000056317 11 1 0.000024022 -0.000044006 -0.000019841 12 6 0.000330226 0.000388353 0.000424064 13 1 -0.000086592 0.000248994 -0.000091600 14 1 -0.000007061 0.000033064 -0.000014660 15 6 0.000241888 0.000562809 0.000255818 16 6 -0.000105071 -0.000698613 0.000395914 17 6 -0.000158584 0.000629910 -0.000280154 18 6 -0.000093318 0.000022327 0.000003569 19 8 0.000049168 0.000145241 -0.000069559 20 1 0.000024550 -0.000065128 -0.000007838 21 1 -0.000034824 0.000207297 0.000096795 22 8 -0.000086371 -0.000797276 -0.000217934 23 8 -0.000061848 0.000052940 0.000032223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797276 RMS 0.000270652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805920 RMS 0.000123684 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 9 10 12 23 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 --- -0.08238 -0.00023 0.00298 0.00400 0.00694 Eigenvalues --- 0.00779 0.00871 0.00955 0.01215 0.01451 Eigenvalues --- 0.01573 0.01660 0.01903 0.02205 0.02267 Eigenvalues --- 0.02573 0.02907 0.02953 0.03074 0.03335 Eigenvalues --- 0.03392 0.03659 0.03700 0.03817 0.04235 Eigenvalues --- 0.04712 0.05008 0.05241 0.05446 0.06476 Eigenvalues --- 0.06782 0.07226 0.07652 0.10143 0.10531 Eigenvalues --- 0.11707 0.12521 0.14104 0.14497 0.20384 Eigenvalues --- 0.25413 0.27396 0.28205 0.30446 0.30907 Eigenvalues --- 0.31542 0.31864 0.32221 0.32338 0.32441 Eigenvalues --- 0.32753 0.33849 0.36109 0.36679 0.37998 Eigenvalues --- 0.42542 0.46623 0.48150 0.51927 0.55242 Eigenvalues --- 0.74718 0.92235 1.06373 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D98 1 0.54686 0.47233 -0.18909 0.18115 0.17126 R12 D97 D87 D88 R23 1 0.16824 0.16744 -0.16407 0.14970 -0.14647 RFO step: Lambda0=4.866922348D-07 Lambda=-3.49221705D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.05851182 RMS(Int)= 0.00516844 Iteration 2 RMS(Cart)= 0.00524701 RMS(Int)= 0.00111978 Iteration 3 RMS(Cart)= 0.00001939 RMS(Int)= 0.00111963 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00044 0.00000 0.00855 0.00831 2.64042 R2 2.63918 0.00039 0.00000 0.00686 0.00680 2.64598 R3 2.08026 -0.00012 0.00000 -0.00246 -0.00246 2.07780 R4 2.08343 -0.00008 0.00000 -0.00086 -0.00086 2.08257 R5 2.81545 0.00042 0.00000 0.00196 0.00014 2.81559 R6 4.08882 -0.00012 0.00000 -0.04039 -0.04036 4.04846 R7 4.53740 -0.00011 0.00000 -0.03688 -0.03678 4.50063 R8 2.63334 0.00008 0.00000 -0.00035 -0.00015 2.63318 R9 2.08321 0.00005 0.00000 0.00005 0.00005 2.08326 R10 2.81559 0.00056 0.00000 0.00727 0.00800 2.82360 R11 4.08227 -0.00006 0.00000 0.01934 0.01904 4.10132 R12 4.53409 0.00003 0.00000 0.00393 0.00403 4.53812 R13 2.08019 -0.00009 0.00000 -0.00234 -0.00234 2.07785 R14 2.12119 -0.00004 0.00000 -0.00008 -0.00008 2.12111 R15 2.12813 -0.00004 0.00000 -0.00004 -0.00004 2.12809 R16 2.87893 -0.00023 0.00000 -0.00490 -0.00408 2.87485 R17 2.12123 -0.00008 0.00000 0.00275 0.00410 2.12533 R18 2.12837 -0.00003 0.00000 -0.00195 -0.00195 2.12642 R19 4.23990 0.00004 0.00000 -0.24961 -0.24879 3.99111 R20 2.81405 -0.00001 0.00000 0.00163 0.00157 2.81562 R21 2.66236 0.00027 0.00000 0.00112 0.00127 2.66363 R22 2.30588 0.00081 0.00000 0.00358 0.00358 2.30946 R23 2.66073 0.00065 0.00000 0.00437 0.00343 2.66416 R24 2.06515 0.00005 0.00000 0.00005 -0.00117 2.06398 R25 2.81469 -0.00003 0.00000 -0.00277 -0.00283 2.81186 R26 2.06510 0.00012 0.00000 0.00214 0.00189 2.06699 R27 2.66252 0.00011 0.00000 0.00326 0.00341 2.66593 R28 2.30647 0.00006 0.00000 0.00375 0.00375 2.31022 A1 2.06250 -0.00007 0.00000 0.00286 0.00157 2.06407 A2 2.10513 0.00032 0.00000 0.01966 0.02038 2.12551 A3 2.10277 -0.00024 0.00000 -0.02194 -0.02133 2.08144 A4 2.09498 -0.00001 0.00000 -0.01353 -0.01383 2.08115 A5 2.09171 -0.00002 0.00000 0.01449 0.01527 2.10698 A6 1.68897 -0.00001 0.00000 0.01632 0.01686 1.70583 A7 2.15934 0.00001 0.00000 0.01862 0.01855 2.17789 A8 2.02890 0.00004 0.00000 -0.00061 -0.00091 2.02800 A9 1.70883 0.00004 0.00000 0.01771 0.01861 1.72743 A10 1.42389 0.00003 0.00000 0.00198 0.00353 1.42742 A11 1.65818 -0.00004 0.00000 -0.03539 -0.03697 1.62121 A12 1.44982 -0.00004 0.00000 -0.02250 -0.02441 1.42541 A13 2.09123 0.00007 0.00000 0.02353 0.02332 2.11456 A14 2.09476 -0.00008 0.00000 -0.01617 -0.01658 2.07818 A15 1.68907 0.00005 0.00000 0.01977 0.02047 1.70955 A16 2.15939 0.00007 0.00000 0.02224 0.02223 2.18162 A17 2.02994 0.00002 0.00000 -0.00644 -0.00553 2.02440 A18 1.71262 -0.00001 0.00000 -0.02196 -0.02199 1.69063 A19 1.42510 -0.00008 0.00000 -0.01158 -0.01157 1.41353 A20 1.65350 -0.00004 0.00000 -0.00172 -0.00316 1.65034 A21 1.44805 0.00002 0.00000 -0.01597 -0.01662 1.43143 A22 2.06345 0.00004 0.00000 -0.00472 -0.00563 2.05782 A23 2.10231 -0.00023 0.00000 -0.01834 -0.01783 2.08448 A24 2.10457 0.00020 0.00000 0.02407 0.02443 2.12900 A25 1.92106 0.00000 0.00000 -0.00175 -0.00128 1.91978 A26 1.87629 0.00000 0.00000 -0.00413 -0.00257 1.87372 A27 1.98088 0.00015 0.00000 0.01001 0.00660 1.98749 A28 1.85730 0.00002 0.00000 -0.00005 -0.00063 1.85667 A29 1.92011 -0.00011 0.00000 -0.00501 -0.00354 1.91658 A30 1.90352 -0.00007 0.00000 0.00039 0.00102 1.90454 A31 1.98212 0.00001 0.00000 -0.00593 -0.00947 1.97266 A32 1.92124 -0.00001 0.00000 -0.00416 -0.00643 1.91481 A33 1.87484 0.00001 0.00000 0.00866 0.01080 1.88565 A34 1.92079 0.00000 0.00000 -0.00495 -0.00058 1.92020 A35 1.90332 -0.00004 0.00000 0.00417 0.00455 1.90786 A36 1.85667 0.00004 0.00000 0.00329 0.00220 1.85886 A37 1.73582 0.00000 0.00000 0.07912 0.07697 1.81279 A38 1.90274 -0.00010 0.00000 -0.00065 -0.00099 1.90174 A39 2.35183 0.00005 0.00000 -0.00022 -0.00023 2.35160 A40 2.02854 0.00005 0.00000 0.00121 0.00120 2.02974 A41 1.74367 -0.00001 0.00000 0.01767 0.01809 1.76176 A42 1.87629 0.00007 0.00000 0.01385 0.01310 1.88940 A43 1.86784 -0.00004 0.00000 -0.00167 -0.00136 1.86647 A44 2.10453 0.00004 0.00000 -0.00890 -0.00746 2.09707 A45 2.20135 -0.00002 0.00000 -0.00437 -0.00654 2.19481 A46 1.87860 -0.00008 0.00000 -0.01149 -0.01289 1.86571 A47 1.74784 -0.00002 0.00000 -0.02593 -0.02491 1.72294 A48 1.86722 0.00002 0.00000 0.00260 0.00273 1.86995 A49 2.20008 0.00005 0.00000 0.01191 0.01162 2.21170 A50 2.10256 -0.00004 0.00000 0.00764 0.00677 2.10933 A51 1.90280 -0.00009 0.00000 -0.00195 -0.00216 1.90064 A52 2.35215 0.00000 0.00000 -0.00082 -0.00071 2.35144 A53 2.02820 0.00009 0.00000 0.00277 0.00288 2.03108 A54 1.88408 0.00019 0.00000 0.00191 0.00189 1.88597 A55 0.96093 0.00008 0.00000 0.03041 0.02934 0.99027 A56 1.82976 0.00001 0.00000 -0.03267 -0.03700 1.79275 D1 -2.95373 -0.00001 0.00000 0.00506 0.00426 -2.94947 D2 0.58886 -0.00003 0.00000 0.00417 0.00298 0.59185 D3 -1.15220 0.00002 0.00000 0.03268 0.03291 -1.11930 D4 -1.19932 0.00003 0.00000 0.01044 0.01127 -1.18805 D5 0.01757 0.00001 0.00000 0.00671 0.00627 0.02384 D6 -2.72302 -0.00001 0.00000 0.00582 0.00500 -2.71802 D7 1.81910 0.00004 0.00000 0.03434 0.03492 1.85402 D8 1.77198 0.00005 0.00000 0.01209 0.01328 1.78526 D9 0.00565 0.00000 0.00000 -0.04985 -0.04920 -0.04355 D10 2.97664 0.00008 0.00000 -0.04082 -0.04032 2.93631 D11 -2.96589 -0.00008 0.00000 -0.05572 -0.05533 -3.02122 D12 0.00509 0.00000 0.00000 -0.04668 -0.04645 -0.04136 D13 -0.57556 0.00005 0.00000 0.10194 0.10202 -0.47354 D14 -2.73802 0.00005 0.00000 0.11601 0.11446 -2.62356 D15 1.53057 0.00001 0.00000 0.10948 0.10926 1.63983 D16 2.95235 0.00004 0.00000 0.10415 0.10382 3.05617 D17 0.78989 0.00004 0.00000 0.11822 0.11626 0.90615 D18 -1.22471 0.00000 0.00000 0.11169 0.11106 -1.11365 D19 1.18306 0.00001 0.00000 0.10265 0.10209 1.28515 D20 -0.97941 0.00001 0.00000 0.11672 0.11453 -0.86488 D21 -2.99400 -0.00003 0.00000 0.11020 0.10933 -2.88467 D22 1.60784 0.00004 0.00000 0.11376 0.11267 1.72051 D23 -0.55462 0.00004 0.00000 0.12783 0.12511 -0.42951 D24 -2.56922 -0.00001 0.00000 0.12130 0.11991 -2.44931 D25 -0.94650 0.00001 0.00000 0.03119 0.03101 -0.91549 D26 0.99967 -0.00001 0.00000 0.04089 0.04141 1.04108 D27 1.17743 0.00000 0.00000 0.02505 0.02536 1.20279 D28 3.12360 -0.00002 0.00000 0.03475 0.03576 -3.12383 D29 -3.05654 0.00004 0.00000 0.02031 0.01981 -3.03673 D30 -1.11037 0.00002 0.00000 0.03001 0.03022 -1.08016 D31 2.42619 -0.00010 0.00000 -0.04567 -0.04807 2.37812 D32 -1.75155 -0.00009 0.00000 -0.05670 -0.05836 -1.80992 D33 0.30666 -0.00005 0.00000 -0.05253 -0.05433 0.25233 D34 2.95259 0.00006 0.00000 0.00040 0.00075 2.95334 D35 -0.01817 0.00002 0.00000 -0.00433 -0.00398 -0.02215 D36 -0.58882 0.00006 0.00000 0.00160 0.00288 -0.58593 D37 2.72362 0.00003 0.00000 -0.00313 -0.00185 2.72176 D38 1.14748 0.00003 0.00000 0.00804 0.00764 1.15511 D39 -1.82328 -0.00001 0.00000 0.00331 0.00290 -1.82038 D40 1.19938 0.00007 0.00000 -0.01762 -0.01806 1.18133 D41 -1.77137 0.00004 0.00000 -0.02235 -0.02279 -1.79416 D42 2.71136 -0.00001 0.00000 0.10485 0.10415 2.81550 D43 -1.55579 0.00002 0.00000 0.10158 0.10131 -1.45447 D44 0.55082 0.00002 0.00000 0.10547 0.10495 0.65577 D45 -0.81649 0.00000 0.00000 0.11278 0.11278 -0.70371 D46 1.19955 0.00003 0.00000 0.10951 0.10995 1.30950 D47 -2.97703 0.00003 0.00000 0.11340 0.11358 -2.86344 D48 0.95485 -0.00003 0.00000 0.08586 0.08538 1.04023 D49 2.97089 0.00000 0.00000 0.08259 0.08255 3.05344 D50 -1.20569 0.00000 0.00000 0.08647 0.08618 -1.11951 D51 0.52821 -0.00009 0.00000 0.09256 0.09204 0.62026 D52 2.54426 -0.00005 0.00000 0.08929 0.08921 2.63347 D53 -1.63232 -0.00005 0.00000 0.09318 0.09284 -1.53947 D54 -1.00872 -0.00004 0.00000 0.05575 0.05469 -0.95402 D55 0.93921 -0.00004 0.00000 0.04424 0.04389 0.98310 D56 -3.12965 -0.00011 0.00000 0.03162 0.03087 -3.09879 D57 -1.18173 -0.00012 0.00000 0.02011 0.02006 -1.16167 D58 1.10357 -0.00012 0.00000 0.04225 0.04061 1.14418 D59 3.05149 -0.00012 0.00000 0.03073 0.02980 3.08130 D60 0.01704 -0.00004 0.00000 -0.14491 -0.14481 -0.12776 D61 2.17976 -0.00005 0.00000 -0.15855 -0.16048 2.01927 D62 -2.07297 -0.00003 0.00000 -0.15498 -0.15552 -2.22849 D63 -2.14400 -0.00007 0.00000 -0.14607 -0.14522 -2.28923 D64 0.01871 -0.00008 0.00000 -0.15970 -0.16090 -0.14219 D65 2.04917 -0.00005 0.00000 -0.15613 -0.15594 1.89323 D66 2.10823 0.00000 0.00000 -0.14339 -0.14305 1.96518 D67 -2.01224 0.00000 0.00000 -0.15703 -0.15873 -2.17097 D68 0.01822 0.00002 0.00000 -0.15346 -0.15377 -0.13555 D69 0.60305 -0.00007 0.00000 -0.09996 -0.10402 0.49904 D70 -1.59459 -0.00007 0.00000 -0.08583 -0.08699 -1.68159 D71 2.62909 -0.00004 0.00000 -0.09005 -0.09334 2.53575 D72 -0.41504 -0.00001 0.00000 0.06876 0.07122 -0.34381 D73 0.33323 0.00005 0.00000 0.14025 0.14019 0.47342 D74 1.94366 0.00006 0.00000 0.03438 0.03394 1.97761 D75 -0.00911 0.00000 0.00000 0.01272 0.01268 0.00358 D76 -2.69306 0.00004 0.00000 0.04254 0.04289 -2.65017 D77 -1.21231 0.00012 0.00000 0.06546 0.06503 -1.14728 D78 3.11811 0.00006 0.00000 0.04380 0.04377 -3.12131 D79 0.43415 0.00010 0.00000 0.07361 0.07397 0.50813 D80 0.01409 -0.00003 0.00000 -0.01571 -0.01581 -0.00172 D81 -3.11612 -0.00007 0.00000 -0.04030 -0.04043 3.12664 D82 0.00607 -0.00001 0.00000 -0.06254 -0.06206 -0.05600 D83 -1.85930 0.00003 0.00000 -0.02960 -0.02993 -1.88923 D84 1.78112 -0.00003 0.00000 -0.07632 -0.07694 1.70418 D85 1.86604 -0.00001 0.00000 -0.03760 -0.03667 1.82937 D86 0.00067 0.00003 0.00000 -0.00466 -0.00454 -0.00387 D87 -2.64210 -0.00003 0.00000 -0.05138 -0.05155 -2.69365 D88 -1.76591 -0.00004 0.00000 -0.07103 -0.06924 -1.83515 D89 2.65191 0.00000 0.00000 -0.03809 -0.03711 2.61479 D90 0.00914 -0.00006 0.00000 -0.08481 -0.08412 -0.07498 D91 -2.42547 -0.00009 0.00000 -0.09833 -0.09781 -2.52328 D92 1.26657 -0.00003 0.00000 -0.06282 -0.06289 1.20368 D93 -1.94879 0.00003 0.00000 0.01732 0.01804 -1.93076 D94 1.20364 0.00002 0.00000 0.01588 0.01645 1.22009 D95 0.00797 -0.00005 0.00000 -0.00484 -0.00501 0.00296 D96 -3.12278 -0.00007 0.00000 -0.00629 -0.00660 -3.12938 D97 2.68423 0.00003 0.00000 0.04032 0.04043 2.72466 D98 -0.44652 0.00002 0.00000 0.03887 0.03884 -0.40767 D99 -0.01368 0.00005 0.00000 0.01281 0.01297 -0.00070 D100 3.11934 0.00006 0.00000 0.01393 0.01422 3.13355 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.332256 0.001800 NO RMS Displacement 0.058837 0.001200 NO Predicted change in Energy=-2.592717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097835 -1.557966 -0.019055 2 6 0 -1.805117 -1.775354 0.464605 3 6 0 -2.748851 0.769324 0.417144 4 6 0 -3.574498 -0.242357 -0.069092 5 1 0 -3.678985 -2.358695 -0.498693 6 1 0 -4.500799 -0.023870 -0.619766 7 1 0 -2.988018 1.831921 0.246828 8 1 0 -1.345078 -2.769429 0.343413 9 6 0 -1.847204 0.478143 1.572491 10 1 0 -1.030075 1.245906 1.624666 11 1 0 -2.456006 0.597962 2.512270 12 6 0 -1.242397 -0.917503 1.545056 13 1 0 -0.125259 -0.850884 1.433412 14 1 0 -1.435469 -1.426185 2.530021 15 6 0 -1.306324 -1.365219 -2.293003 16 6 0 -0.742301 -0.725776 -1.071130 17 6 0 -1.176968 0.615355 -1.071406 18 6 0 -2.003884 0.808075 -2.293341 19 8 0 -2.059168 -0.409165 -3.004321 20 1 0 0.191501 -1.093898 -0.640517 21 1 0 -0.681973 1.463385 -0.589507 22 8 0 -1.266482 -2.488690 -2.772359 23 8 0 -2.604684 1.752197 -2.785491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397249 0.000000 3 C 2.393395 2.714457 0.000000 4 C 1.400192 2.401171 1.393419 0.000000 5 H 1.099525 2.186232 3.389456 2.162027 0.000000 6 H 2.163935 3.392677 2.184872 1.099551 2.478194 7 H 3.402070 3.802514 1.102415 2.178621 4.312133 8 H 2.161292 1.102047 3.807728 3.395080 2.514949 9 C 2.871034 2.511461 1.494182 2.489470 3.961424 10 H 3.852162 3.327829 2.153934 3.399681 4.951619 11 H 3.386381 3.201441 2.122422 2.936084 4.393563 12 C 2.509838 1.489946 2.527247 2.915474 3.491548 13 H 3.383169 2.148292 3.246708 3.811177 4.316885 14 H 3.046082 2.127088 3.318054 3.568232 3.882788 15 C 2.901293 2.832209 3.739259 3.369156 3.136250 16 C 2.710709 2.142352 2.911448 3.042879 3.408552 17 C 3.085529 2.910221 2.170323 2.736503 3.928493 18 C 3.459372 3.784162 2.811265 2.918479 4.006889 19 O 3.363092 3.736906 3.683874 3.307510 3.564078 20 H 3.379542 2.381630 3.638120 3.903127 4.074370 21 H 3.910290 3.586368 2.401468 3.398100 4.857842 22 O 3.435227 3.358111 4.794268 4.204831 3.317624 23 O 4.342067 4.862720 3.353162 3.506795 4.825247 6 7 8 9 10 6 H 0.000000 7 H 2.546262 0.000000 8 H 4.292364 4.886819 0.000000 9 C 3.478445 2.211686 3.508488 0.000000 10 H 4.323857 2.464831 4.226554 1.122445 0.000000 11 H 3.791768 2.633993 4.156612 1.126135 1.800265 12 C 4.012757 3.505983 2.210004 1.521306 2.175261 13 H 4.903555 4.098880 2.521284 2.179622 2.291681 14 H 4.613447 4.270671 2.567826 2.170911 2.850278 15 C 3.847546 4.415941 2.987306 4.316548 4.716187 16 C 3.850028 3.649941 2.557497 3.107888 3.352262 17 C 3.414739 2.549054 3.672429 2.730977 2.772720 18 C 3.118906 2.910196 4.492776 3.883049 4.060885 19 O 3.434548 4.056500 4.157896 4.666847 5.022531 20 H 4.812804 4.411025 2.477216 3.394855 3.478216 21 H 4.098326 2.480548 4.384834 2.646262 2.251896 22 O 4.601066 5.544985 3.129381 5.293115 5.773814 23 O 3.382312 3.057492 5.641077 4.603151 4.710118 11 12 13 14 15 11 H 0.000000 12 C 2.169098 0.000000 13 H 2.948809 1.124678 0.000000 14 H 2.266932 1.125251 1.802824 0.000000 15 C 5.316625 3.864613 3.942794 4.825138 0.000000 16 C 4.186863 2.670447 2.582464 3.733543 1.489961 17 C 3.805125 3.033118 3.087080 4.147889 2.330602 18 C 4.831404 4.276772 4.491110 5.346011 2.282497 19 O 5.621794 4.649985 4.860926 5.661473 1.409534 20 H 4.451040 2.619906 2.112007 3.579072 2.246733 21 H 3.676571 3.246393 3.123776 4.318429 3.360463 22 O 6.234557 4.594484 4.655460 5.410426 1.222112 23 O 5.424080 5.266571 5.542809 6.302686 3.412706 16 17 18 19 20 16 C 0.000000 17 C 1.409811 0.000000 18 C 2.331972 1.487971 0.000000 19 O 2.360426 2.358830 1.410752 0.000000 20 H 1.092212 2.231573 3.342012 3.334958 0.000000 21 H 2.242326 1.093802 2.253870 3.351781 2.702824 22 O 2.505357 3.540671 3.412020 2.237540 2.935287 23 O 3.542295 2.503772 1.222514 2.239857 4.529881 21 22 23 21 H 0.000000 22 O 4.552515 0.000000 23 O 2.933014 4.447031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890012 -0.753935 1.423265 2 6 0 1.331860 -1.352864 0.240743 3 6 0 1.259166 1.358021 0.359449 4 6 0 0.826549 0.643861 1.474992 5 1 0 0.450302 -1.342472 2.241333 6 1 0 0.304565 1.130437 2.311526 7 1 0 1.072887 2.440723 0.267931 8 1 0 1.217372 -2.441510 0.113262 9 6 0 2.387846 0.816565 -0.456326 10 1 0 2.392776 1.296441 -1.471006 11 1 0 3.345842 1.128175 0.046988 12 6 0 2.371167 -0.697644 -0.602148 13 1 0 2.217957 -0.978962 -1.680242 14 1 0 3.373991 -1.111368 -0.303206 15 6 0 -1.450672 -1.146566 -0.245428 16 6 0 -0.265041 -0.697993 -1.028400 17 6 0 -0.280890 0.711727 -1.026492 18 6 0 -1.476492 1.135783 -0.248822 19 8 0 -2.156533 -0.013308 0.206540 20 1 0 0.140202 -1.330584 -1.821202 21 1 0 0.163072 1.371786 -1.777240 22 8 0 -1.904898 -2.233115 0.081143 23 8 0 -1.968568 2.213373 0.053174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503138 0.8622471 0.6546728 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 468.7441066540 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.012276 -0.001458 -0.006451 Ang= -1.60 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) = -0.507369328629E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 6 0.001439757 0.005344109 0.001184078 2 6 -0.003762186 -0.000828336 -0.002639776 3 6 0.002705302 -0.000558173 0.001015289 4 6 0.002813512 -0.003506400 0.001000034 5 1 0.001680841 -0.001718870 -0.000221521 6 1 -0.000260636 0.001946339 0.000400566 7 1 -0.001473851 -0.000938289 -0.000156976 8 1 0.000655276 -0.000317394 -0.000064765 9 6 -0.000477051 0.002477980 -0.000147496 10 1 0.000035779 -0.000040276 -0.000128894 11 1 -0.000243842 -0.000004322 -0.000101967 12 6 -0.001068640 -0.000050796 0.000416125 13 1 -0.000914516 -0.000046549 0.001636528 14 1 -0.000255948 0.000130934 0.000056076 15 6 -0.002008154 -0.002071799 -0.000972912 16 6 0.000840103 0.000320620 -0.002568792 17 6 -0.003608969 -0.000425886 0.001995975 18 6 -0.000584220 0.001298286 -0.001718968 19 8 -0.000021530 0.000596915 0.000387475 20 1 0.001321132 -0.000514488 -0.000271905 21 1 0.000529059 -0.001133192 -0.001186577 22 8 0.000603234 0.003860359 0.000674922 23 8 0.002055546 -0.003820771 0.001413481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344109 RMS 0.001657342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004529923 RMS 0.000814570 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 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 --- -0.08238 0.00006 0.00299 0.00464 0.00720 Eigenvalues --- 0.00792 0.00895 0.00958 0.01215 0.01454 Eigenvalues --- 0.01604 0.01662 0.01907 0.02207 0.02269 Eigenvalues --- 0.02581 0.02931 0.02941 0.03075 0.03338 Eigenvalues --- 0.03391 0.03658 0.03696 0.03820 0.04229 Eigenvalues --- 0.04717 0.05036 0.05270 0.05440 0.06528 Eigenvalues --- 0.06781 0.07251 0.07649 0.10142 0.10513 Eigenvalues --- 0.11710 0.12536 0.14080 0.14498 0.20377 Eigenvalues --- 0.25386 0.27355 0.28205 0.30504 0.30936 Eigenvalues --- 0.31536 0.31866 0.32221 0.32337 0.32449 Eigenvalues --- 0.32751 0.33835 0.36092 0.36680 0.38022 Eigenvalues --- 0.42544 0.46638 0.48236 0.51968 0.55243 Eigenvalues --- 0.74719 0.92300 1.06376 Eigenvectors required to have negative eigenvalues: R11 R6 D84 R7 D98 1 0.54683 0.47395 -0.18929 0.18111 0.16936 R12 D97 D87 D88 R23 1 0.16724 0.16466 -0.16449 0.15267 -0.14637 RFO step: Lambda0=1.067956205D-05 Lambda=-1.45885855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02516211 RMS(Int)= 0.00037199 Iteration 2 RMS(Cart)= 0.00039213 RMS(Int)= 0.00016990 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 -0.00385 0.00000 -0.01297 -0.01303 2.62738 R2 2.64598 -0.00241 0.00000 -0.00682 -0.00682 2.63916 R3 2.07780 0.00046 0.00000 0.00319 0.00319 2.08099 R4 2.08257 0.00057 0.00000 0.00069 0.00069 2.08326 R5 2.81559 0.00057 0.00000 0.00130 0.00109 2.81668 R6 4.04846 -0.00043 0.00000 0.05662 0.05633 4.10478 R7 4.50063 0.00036 0.00000 0.02499 0.02517 4.52580 R8 2.63318 -0.00191 0.00000 -0.00317 -0.00312 2.63006 R9 2.08326 -0.00056 0.00000 -0.00073 -0.00073 2.08253 R10 2.82360 -0.00181 0.00000 -0.01040 -0.01035 2.81324 R11 4.10132 -0.00046 0.00000 -0.01236 -0.01220 4.08912 R12 4.53812 -0.00065 0.00000 -0.00235 -0.00212 4.53599 R13 2.07785 0.00041 0.00000 0.00278 0.00278 2.08063 R14 2.12111 -0.00001 0.00000 -0.00156 -0.00156 2.11955 R15 2.12809 0.00005 0.00000 0.00108 0.00108 2.12917 R16 2.87485 0.00040 0.00000 0.00481 0.00474 2.87959 R17 2.12533 -0.00040 0.00000 -0.00326 -0.00327 2.12207 R18 2.12642 0.00003 0.00000 0.00048 0.00048 2.12689 R19 3.99111 0.00166 0.00000 0.16944 0.16936 4.16047 R20 2.81562 0.00020 0.00000 -0.00024 -0.00025 2.81537 R21 2.66363 -0.00134 0.00000 -0.00169 -0.00176 2.66187 R22 2.30946 -0.00379 0.00000 -0.00357 -0.00357 2.30588 R23 2.66416 -0.00101 0.00000 -0.00594 -0.00581 2.65835 R24 2.06398 0.00119 0.00000 0.00131 0.00121 2.06520 R25 2.81186 -0.00045 0.00000 0.00209 0.00214 2.81400 R26 2.06699 -0.00037 0.00000 -0.00389 -0.00400 2.06298 R27 2.66593 -0.00175 0.00000 -0.00564 -0.00568 2.66026 R28 2.31022 -0.00453 0.00000 -0.00647 -0.00647 2.30374 A1 2.06407 0.00065 0.00000 0.00268 0.00237 2.06644 A2 2.12551 -0.00273 0.00000 -0.03083 -0.03063 2.09488 A3 2.08144 0.00207 0.00000 0.02750 0.02760 2.10904 A4 2.08115 0.00050 0.00000 0.01229 0.01189 2.09304 A5 2.10698 -0.00064 0.00000 -0.00342 -0.00299 2.10399 A6 1.70583 -0.00033 0.00000 -0.03388 -0.03403 1.67180 A7 2.17789 -0.00003 0.00000 -0.03757 -0.03784 2.14005 A8 2.02800 0.00010 0.00000 -0.00332 -0.00341 2.02459 A9 1.72743 -0.00021 0.00000 -0.00979 -0.00948 1.71795 A10 1.42742 -0.00025 0.00000 -0.01362 -0.01342 1.41400 A11 1.62121 0.00061 0.00000 0.02996 0.02984 1.65104 A12 1.42541 0.00041 0.00000 0.03608 0.03613 1.46154 A13 2.11456 -0.00057 0.00000 -0.02511 -0.02502 2.08954 A14 2.07818 0.00038 0.00000 0.00676 0.00700 2.08518 A15 1.70955 -0.00092 0.00000 -0.02992 -0.03004 1.67951 A16 2.18162 -0.00093 0.00000 -0.03054 -0.03073 2.15089 A17 2.02440 0.00009 0.00000 0.01328 0.01285 2.03725 A18 1.69063 0.00014 0.00000 0.01992 0.01945 1.71008 A19 1.41353 0.00058 0.00000 0.02904 0.02870 1.44223 A20 1.65034 0.00114 0.00000 0.02580 0.02575 1.67609 A21 1.43143 0.00069 0.00000 0.02123 0.02141 1.45284 A22 2.05782 0.00047 0.00000 0.00375 0.00356 2.06138 A23 2.08448 0.00171 0.00000 0.02552 0.02563 2.11011 A24 2.12900 -0.00222 0.00000 -0.02925 -0.02920 2.09980 A25 1.91978 0.00053 0.00000 0.00799 0.00800 1.92778 A26 1.87372 0.00002 0.00000 -0.00544 -0.00546 1.86826 A27 1.98749 -0.00120 0.00000 -0.01071 -0.01084 1.97665 A28 1.85667 -0.00011 0.00000 0.00486 0.00487 1.86153 A29 1.91658 0.00048 0.00000 0.00779 0.00788 1.92445 A30 1.90454 0.00033 0.00000 -0.00391 -0.00401 1.90053 A31 1.97266 0.00029 0.00000 0.01118 0.01090 1.98356 A32 1.91481 -0.00030 0.00000 -0.00113 -0.00123 1.91358 A33 1.88565 0.00012 0.00000 -0.00338 -0.00323 1.88242 A34 1.92020 -0.00003 0.00000 -0.00185 -0.00159 1.91862 A35 1.90786 -0.00017 0.00000 -0.00291 -0.00284 1.90503 A36 1.85886 0.00007 0.00000 -0.00277 -0.00292 1.85595 A37 1.81279 0.00019 0.00000 -0.02369 -0.02371 1.78907 A38 1.90174 0.00049 0.00000 0.00182 0.00173 1.90348 A39 2.35160 0.00013 0.00000 0.00232 0.00217 2.35377 A40 2.02974 -0.00062 0.00000 -0.00374 -0.00388 2.02586 A41 1.76176 0.00019 0.00000 0.01611 0.01601 1.77778 A42 1.88940 -0.00045 0.00000 -0.03046 -0.03057 1.85883 A43 1.86647 -0.00033 0.00000 -0.00022 -0.00007 1.86641 A44 2.09707 0.00059 0.00000 0.00379 0.00351 2.10059 A45 2.19481 -0.00015 0.00000 0.01271 0.01229 2.20710 A46 1.86571 0.00015 0.00000 0.02820 0.02835 1.89405 A47 1.72294 0.00081 0.00000 0.00415 0.00406 1.72700 A48 1.86995 -0.00057 0.00000 -0.00160 -0.00186 1.86809 A49 2.21170 -0.00034 0.00000 -0.01389 -0.01415 2.19755 A50 2.10933 0.00056 0.00000 -0.00176 -0.00207 2.10726 A51 1.90064 0.00105 0.00000 0.00271 0.00283 1.90347 A52 2.35144 0.00011 0.00000 0.00234 0.00228 2.35371 A53 2.03108 -0.00116 0.00000 -0.00504 -0.00510 2.02598 A54 1.88597 -0.00064 0.00000 -0.00275 -0.00274 1.88323 A55 0.99027 -0.00028 0.00000 -0.02181 -0.02185 0.96842 A56 1.79275 -0.00031 0.00000 -0.00058 -0.00087 1.79188 D1 -2.94947 -0.00027 0.00000 -0.00800 -0.00780 -2.95728 D2 0.59185 -0.00020 0.00000 -0.02313 -0.02314 0.56871 D3 -1.11930 -0.00058 0.00000 -0.03686 -0.03678 -1.15607 D4 -1.18805 -0.00022 0.00000 -0.04359 -0.04341 -1.23146 D5 0.02384 -0.00009 0.00000 -0.00964 -0.00944 0.01440 D6 -2.71802 -0.00001 0.00000 -0.02477 -0.02478 -2.74280 D7 1.85402 -0.00040 0.00000 -0.03850 -0.03842 1.81560 D8 1.78526 -0.00004 0.00000 -0.04524 -0.04505 1.74021 D9 -0.04355 0.00014 0.00000 0.02082 0.02097 -0.02258 D10 2.93631 -0.00028 0.00000 0.01806 0.01814 2.95446 D11 -3.02122 0.00044 0.00000 0.02812 0.02840 -2.99282 D12 -0.04136 0.00002 0.00000 0.02537 0.02557 -0.01579 D13 -0.47354 -0.00013 0.00000 0.00112 0.00107 -0.47247 D14 -2.62356 -0.00008 0.00000 -0.00354 -0.00370 -2.62726 D15 1.63983 -0.00007 0.00000 0.00223 0.00219 1.64202 D16 3.05617 -0.00016 0.00000 -0.01701 -0.01706 3.03911 D17 0.90615 -0.00011 0.00000 -0.02167 -0.02183 0.88432 D18 -1.11365 -0.00010 0.00000 -0.01590 -0.01593 -1.12958 D19 1.28515 -0.00025 0.00000 -0.02084 -0.02113 1.26402 D20 -0.86488 -0.00019 0.00000 -0.02550 -0.02590 -0.89078 D21 -2.88467 -0.00019 0.00000 -0.01973 -0.02000 -2.90468 D22 1.72051 -0.00007 0.00000 -0.02180 -0.02188 1.69863 D23 -0.42951 -0.00002 0.00000 -0.02646 -0.02665 -0.45616 D24 -2.44931 -0.00001 0.00000 -0.02068 -0.02075 -2.47006 D25 -0.91549 -0.00006 0.00000 0.01834 0.01818 -0.89731 D26 1.04108 -0.00049 0.00000 0.01466 0.01430 1.05538 D27 1.20279 0.00032 0.00000 0.01960 0.01975 1.22255 D28 -3.12383 -0.00011 0.00000 0.01592 0.01588 -3.10795 D29 -3.03673 0.00052 0.00000 0.02095 0.02096 -3.01576 D30 -1.08016 0.00009 0.00000 0.01727 0.01709 -1.06307 D31 2.37812 -0.00058 0.00000 0.01960 0.01912 2.39724 D32 -1.80992 -0.00014 0.00000 0.01621 0.01653 -1.79339 D33 0.25233 -0.00007 0.00000 0.00734 0.00739 0.25972 D34 2.95334 -0.00042 0.00000 0.00252 0.00262 2.95596 D35 -0.02215 -0.00038 0.00000 -0.00013 0.00007 -0.02208 D36 -0.58593 -0.00070 0.00000 -0.00895 -0.00886 -0.59480 D37 2.72176 -0.00066 0.00000 -0.01159 -0.01142 2.71034 D38 1.15511 0.00018 0.00000 0.00521 0.00504 1.16015 D39 -1.82038 0.00022 0.00000 0.00257 0.00249 -1.81789 D40 1.18133 -0.00006 0.00000 0.00501 0.00493 1.18626 D41 -1.79416 -0.00003 0.00000 0.00236 0.00238 -1.79179 D42 2.81550 -0.00023 0.00000 -0.00726 -0.00723 2.80827 D43 -1.45447 -0.00007 0.00000 -0.00037 -0.00034 -1.45482 D44 0.65577 -0.00039 0.00000 -0.01586 -0.01580 0.63997 D45 -0.70371 -0.00064 0.00000 -0.02668 -0.02680 -0.73052 D46 1.30950 -0.00049 0.00000 -0.01978 -0.01992 1.28958 D47 -2.86344 -0.00081 0.00000 -0.03528 -0.03537 -2.89882 D48 1.04023 0.00011 0.00000 0.01106 0.01114 1.05136 D49 3.05344 0.00026 0.00000 0.01796 0.01802 3.07146 D50 -1.11951 -0.00006 0.00000 0.00246 0.00257 -1.11694 D51 0.62026 0.00037 0.00000 0.01442 0.01436 0.63461 D52 2.63347 0.00052 0.00000 0.02131 0.02124 2.65471 D53 -1.53947 0.00021 0.00000 0.00582 0.00579 -1.53369 D54 -0.95402 0.00007 0.00000 -0.00783 -0.00779 -0.96181 D55 0.98310 -0.00020 0.00000 -0.00005 0.00006 0.98315 D56 -3.09879 0.00084 0.00000 0.02032 0.02060 -3.07819 D57 -1.16167 0.00057 0.00000 0.02810 0.02845 -1.13322 D58 1.14418 0.00053 0.00000 -0.00073 -0.00093 1.14325 D59 3.08130 0.00026 0.00000 0.00706 0.00692 3.08822 D60 -0.12776 0.00050 0.00000 0.01684 0.01681 -0.11096 D61 2.01927 0.00030 0.00000 0.02194 0.02181 2.04109 D62 -2.22849 0.00027 0.00000 0.01584 0.01574 -2.21275 D63 -2.28923 0.00032 0.00000 0.00812 0.00816 -2.28107 D64 -0.14219 0.00011 0.00000 0.01322 0.01316 -0.12903 D65 1.89323 0.00008 0.00000 0.00712 0.00709 1.90032 D66 1.96518 -0.00001 0.00000 0.00011 0.00015 1.96533 D67 -2.17097 -0.00022 0.00000 0.00521 0.00516 -2.16582 D68 -0.13555 -0.00025 0.00000 -0.00089 -0.00091 -0.13647 D69 0.49904 -0.00011 0.00000 0.01106 0.01065 0.50969 D70 -1.68159 -0.00025 0.00000 -0.00106 -0.00124 -1.68283 D71 2.53575 -0.00007 0.00000 0.00497 0.00463 2.54038 D72 -0.34381 -0.00008 0.00000 -0.01071 -0.01064 -0.35445 D73 0.47342 -0.00057 0.00000 -0.00504 -0.00502 0.46840 D74 1.97761 -0.00031 0.00000 -0.02105 -0.02119 1.95641 D75 0.00358 0.00022 0.00000 0.00584 0.00586 0.00944 D76 -2.65017 0.00009 0.00000 -0.02697 -0.02685 -2.67702 D77 -1.14728 -0.00082 0.00000 -0.05299 -0.05316 -1.20043 D78 -3.12131 -0.00029 0.00000 -0.02610 -0.02610 3.13578 D79 0.50813 -0.00042 0.00000 -0.05891 -0.05881 0.44932 D80 -0.00172 -0.00005 0.00000 0.00035 0.00036 -0.00135 D81 3.12664 0.00036 0.00000 0.02571 0.02564 -3.13091 D82 -0.05600 0.00059 0.00000 0.00086 0.00092 -0.05507 D83 -1.88923 -0.00015 0.00000 -0.01447 -0.01442 -1.90366 D84 1.70418 0.00050 0.00000 0.02497 0.02477 1.72894 D85 1.82937 0.00046 0.00000 0.00605 0.00605 1.83542 D86 -0.00387 -0.00028 0.00000 -0.00928 -0.00929 -0.01316 D87 -2.69365 0.00038 0.00000 0.03016 0.02990 -2.66375 D88 -1.83515 0.00086 0.00000 0.03768 0.03785 -1.79730 D89 2.61479 0.00012 0.00000 0.02235 0.02251 2.63730 D90 -0.07498 0.00078 0.00000 0.06179 0.06170 -0.01328 D91 -2.52328 0.00008 0.00000 0.00491 0.00479 -2.51849 D92 1.20368 -0.00009 0.00000 -0.02996 -0.03040 1.17328 D93 -1.93076 -0.00006 0.00000 -0.02188 -0.02194 -1.95270 D94 1.22009 0.00002 0.00000 -0.02412 -0.02417 1.19592 D95 0.00296 0.00026 0.00000 0.00984 0.00989 0.01285 D96 -3.12938 0.00034 0.00000 0.00760 0.00765 -3.12172 D97 2.72466 -0.00061 0.00000 -0.03060 -0.03063 2.69403 D98 -0.40767 -0.00053 0.00000 -0.03283 -0.03286 -0.44054 D99 -0.00070 -0.00012 0.00000 -0.00614 -0.00617 -0.00688 D100 3.13355 -0.00018 0.00000 -0.00433 -0.00438 3.12918 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.115408 0.001800 NO RMS Displacement 0.025201 0.001200 NO Predicted change in Energy=-7.931931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073913 -1.547100 -0.028682 2 6 0 -1.801118 -1.774162 0.482700 3 6 0 -2.730542 0.774858 0.429171 4 6 0 -3.548613 -0.234322 -0.070168 5 1 0 -3.617914 -2.360333 -0.534043 6 1 0 -4.468117 0.017303 -0.621028 7 1 0 -2.995317 1.830044 0.253261 8 1 0 -1.331798 -2.765261 0.369644 9 6 0 -1.844728 0.491705 1.591668 10 1 0 -1.024386 1.254042 1.654192 11 1 0 -2.470246 0.613412 2.520852 12 6 0 -1.258043 -0.914512 1.572529 13 1 0 -0.139427 -0.861454 1.489455 14 1 0 -1.479044 -1.420156 2.553468 15 6 0 -1.316997 -1.368198 -2.322436 16 6 0 -0.739618 -0.736364 -1.103007 17 6 0 -1.189781 0.596196 -1.079625 18 6 0 -2.029808 0.794205 -2.293123 19 8 0 -2.087650 -0.413415 -3.014278 20 1 0 0.190664 -1.115208 -0.672444 21 1 0 -0.673523 1.438380 -0.614893 22 8 0 -1.255130 -2.476564 -2.829030 23 8 0 -2.640823 1.734180 -2.771958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390351 0.000000 3 C 2.391448 2.713706 0.000000 4 C 1.396584 2.393848 1.391770 0.000000 5 H 1.101215 2.162894 3.397740 2.177133 0.000000 6 H 2.177621 3.397123 2.167020 1.101022 2.526571 7 H 3.389804 3.803821 1.102029 2.161562 4.308913 8 H 2.162763 1.102415 3.806897 3.393133 2.491374 9 C 2.879784 2.523067 1.488705 2.488381 3.974539 10 H 3.857334 3.338522 2.154359 3.400054 4.957668 11 H 3.395931 3.209721 2.113989 2.931707 4.415052 12 C 2.502285 1.490522 2.515848 2.899625 3.478079 13 H 3.374323 2.146581 3.242776 3.801087 4.294305 14 H 3.037635 2.125355 3.301057 3.545812 3.871876 15 C 2.894835 2.875407 3.763262 3.367269 3.078458 16 C 2.694513 2.172159 2.931746 3.034676 3.353444 17 C 3.041078 2.903996 2.163869 2.696823 3.864525 18 C 3.420461 3.788667 2.811100 2.882042 3.945574 19 O 3.342415 3.763321 3.699006 3.291546 3.504820 20 H 3.355358 2.394948 3.649568 3.888559 4.009334 21 H 3.875385 3.577235 2.400345 3.370578 4.806890 22 O 3.466096 3.429143 4.833679 4.230725 3.295940 23 O 4.298828 4.858638 3.342988 3.463921 4.767390 6 7 8 9 10 6 H 0.000000 7 H 2.493903 0.000000 8 H 4.308200 4.888524 0.000000 9 C 3.464571 2.215026 3.516286 0.000000 10 H 4.308763 2.485750 4.230764 1.121618 0.000000 11 H 3.770709 2.626378 4.164035 1.126706 1.803335 12 C 3.998068 3.505878 2.208538 1.523815 2.182634 13 H 4.895294 4.114419 2.510021 2.179344 2.299046 14 H 4.591108 4.260732 2.569061 2.171175 2.857752 15 C 3.839787 4.436184 3.033035 4.365542 4.772352 16 C 3.834322 3.676152 2.576005 3.160806 3.412470 17 C 3.360494 2.561040 3.663324 2.752396 2.816714 18 C 3.056931 2.913631 4.499705 3.900944 4.099222 19 O 3.402909 4.066175 4.189680 4.700318 5.070065 20 H 4.794733 4.436430 2.475180 3.442556 3.535948 21 H 4.051968 2.509546 4.367292 2.671484 2.303440 22 O 4.627951 5.574553 3.212590 5.357314 5.836946 23 O 3.303508 3.047426 5.641646 4.606380 4.736476 11 12 13 14 15 11 H 0.000000 12 C 2.168711 0.000000 13 H 2.944779 1.122950 0.000000 14 H 2.262509 1.125504 1.799679 0.000000 15 C 5.358563 3.921742 4.021688 4.878873 0.000000 16 C 4.236664 2.731115 2.663970 3.792642 1.489829 17 C 3.821429 3.053002 3.134990 4.165179 2.328006 18 C 4.837461 4.296347 4.541216 5.356882 2.277048 19 O 5.642554 4.688085 4.927466 5.690670 1.408602 20 H 4.501745 2.679353 2.201627 3.645192 2.249338 21 H 3.706978 3.265361 3.162717 4.342650 3.347633 22 O 6.296482 4.670517 4.743699 5.489755 1.220220 23 O 5.412859 5.272780 5.581571 6.297597 3.402843 16 17 18 19 20 16 C 0.000000 17 C 1.406737 0.000000 18 C 2.328864 1.489104 0.000000 19 O 2.361026 2.359738 1.407748 0.000000 20 H 1.092855 2.236141 3.347081 3.341767 0.000000 21 H 2.229828 1.091683 2.251872 3.344539 2.696468 22 O 2.504636 3.536459 3.403711 2.232485 2.931633 23 O 3.536038 2.502902 1.219088 2.230894 4.532580 21 22 23 21 H 0.000000 22 O 4.535135 0.000000 23 O 2.934398 4.433257 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857092 -0.750468 1.410529 2 6 0 1.325814 -1.375164 0.260254 3 6 0 1.297058 1.337474 0.330736 4 6 0 0.828239 0.645428 1.443528 5 1 0 0.372494 -1.343975 2.201470 6 1 0 0.308073 1.181257 2.252580 7 1 0 1.127443 2.423471 0.251307 8 1 0 1.199560 -2.463137 0.134980 9 6 0 2.429730 0.777416 -0.456431 10 1 0 2.462550 1.238368 -1.478426 11 1 0 3.379175 1.084233 0.066908 12 6 0 2.394455 -0.742204 -0.563775 13 1 0 2.273538 -1.047354 -1.637683 14 1 0 3.383606 -1.159288 -0.225569 15 6 0 -1.495109 -1.121225 -0.235607 16 6 0 -0.297506 -0.716214 -1.023836 17 6 0 -0.262409 0.690085 -1.022511 18 6 0 -1.447375 1.155277 -0.249930 19 8 0 -2.163026 0.034928 0.213122 20 1 0 0.102397 -1.375072 -1.798635 21 1 0 0.182444 1.320205 -1.795056 22 8 0 -2.000619 -2.187377 0.075386 23 8 0 -1.907757 2.244805 0.045289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630129 0.8546853 0.6485914 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 468.5457161705 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.004554 0.001997 0.010817 Ang= 1.36 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) = -0.512224568579E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 6 -0.000373256 -0.003072093 -0.000543062 2 6 0.000085905 -0.000734932 0.001583930 3 6 -0.001893304 0.000777115 0.000212315 4 6 -0.001671965 0.001671158 0.000014947 5 1 -0.000767828 0.000913336 -0.000289548 6 1 0.000118335 -0.001096963 -0.000214045 7 1 0.000493587 0.000483922 0.000217018 8 1 0.000194556 0.000076859 -0.000215055 9 6 0.000533489 -0.001242797 0.000064494 10 1 0.000274767 -0.000368613 -0.000376575 11 1 0.000421009 0.000419412 0.000199098 12 6 0.000985391 0.000681840 -0.000364706 13 1 0.000123085 0.000199053 0.000508826 14 1 -0.000429288 -0.000015806 -0.000079977 15 6 0.000324357 -0.000403027 0.000119240 16 6 0.000244773 0.000510515 -0.000345091 17 6 0.002031834 0.000143601 -0.001473649 18 6 0.000778029 -0.001302179 0.001368887 19 8 -0.000016490 -0.000880415 -0.000057545 20 1 -0.000095745 -0.000023708 0.000080468 21 1 -0.000008670 0.000821393 0.000661615 22 8 0.000252799 -0.000789917 0.000034309 23 8 -0.001605370 0.003232246 -0.001105893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232246 RMS 0.000923524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003731213 RMS 0.000482926 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 12 22 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 --- -0.08111 -0.00019 0.00243 0.00398 0.00685 Eigenvalues --- 0.00776 0.00872 0.00983 0.01214 0.01463 Eigenvalues --- 0.01660 0.01688 0.01926 0.02197 0.02281 Eigenvalues --- 0.02616 0.02951 0.03004 0.03095 0.03349 Eigenvalues --- 0.03407 0.03660 0.03706 0.03847 0.04222 Eigenvalues --- 0.04708 0.05010 0.05247 0.05448 0.06746 Eigenvalues --- 0.06866 0.07305 0.07729 0.10220 0.10555 Eigenvalues --- 0.11710 0.12523 0.14103 0.14539 0.20400 Eigenvalues --- 0.25417 0.27412 0.28254 0.30527 0.30945 Eigenvalues --- 0.31545 0.31868 0.32222 0.32351 0.32454 Eigenvalues --- 0.32758 0.33845 0.36102 0.36711 0.38048 Eigenvalues --- 0.42624 0.46661 0.48235 0.52204 0.55244 Eigenvalues --- 0.74731 0.92461 1.06471 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.53870 0.48309 0.18906 -0.17263 0.16845 D88 D98 D97 D87 R23 1 0.16174 0.16139 0.15736 -0.15160 -0.14581 RFO step: Lambda0=3.172553194D-05 Lambda=-7.94615384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07479074 RMS(Int)= 0.00479489 Iteration 2 RMS(Cart)= 0.00555566 RMS(Int)= 0.00122385 Iteration 3 RMS(Cart)= 0.00003764 RMS(Int)= 0.00122329 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.00167 0.00000 0.02296 0.02320 2.65058 R2 2.63916 0.00163 0.00000 -0.01187 -0.01058 2.62858 R3 2.08099 -0.00016 0.00000 -0.00131 -0.00131 2.07968 R4 2.08326 0.00004 0.00000 0.00009 0.00009 2.08335 R5 2.81668 0.00045 0.00000 0.00376 0.00138 2.81806 R6 4.10478 0.00081 0.00000 -0.08965 -0.09058 4.01421 R7 4.52580 0.00038 0.00000 -0.04016 -0.04115 4.48464 R8 2.63006 0.00144 0.00000 0.01198 0.01296 2.64302 R9 2.08253 0.00031 0.00000 0.00112 0.00112 2.08365 R10 2.81324 0.00092 0.00000 0.00468 0.00536 2.81860 R11 4.08912 0.00083 0.00000 -0.01237 -0.01238 4.07674 R12 4.53599 0.00056 0.00000 -0.03317 -0.03322 4.50277 R13 2.08063 -0.00024 0.00000 -0.00092 -0.00092 2.07971 R14 2.11955 -0.00007 0.00000 0.00367 0.00367 2.12322 R15 2.12917 -0.00002 0.00000 -0.00218 -0.00218 2.12699 R16 2.87959 -0.00047 0.00000 -0.00600 -0.00693 2.87266 R17 2.12207 -0.00004 0.00000 0.00009 0.00168 2.12375 R18 2.12689 0.00002 0.00000 0.00180 0.00180 2.12870 R19 4.16047 -0.00018 0.00000 0.03382 0.03528 4.19575 R20 2.81537 -0.00013 0.00000 0.00152 0.00132 2.81669 R21 2.66187 0.00066 0.00000 -0.00408 -0.00394 2.65793 R22 2.30588 0.00072 0.00000 -0.00339 -0.00339 2.30249 R23 2.65835 0.00068 0.00000 0.01698 0.01635 2.67470 R24 2.06520 -0.00019 0.00000 0.00249 0.00266 2.06785 R25 2.81400 0.00024 0.00000 0.00043 0.00047 2.81447 R26 2.06298 0.00035 0.00000 0.00462 0.00489 2.06787 R27 2.66026 0.00149 0.00000 0.00624 0.00651 2.66677 R28 2.30374 0.00373 0.00000 0.01200 0.01200 2.31574 A1 2.06644 -0.00041 0.00000 -0.00405 -0.00613 2.06031 A2 2.09488 0.00147 0.00000 0.01153 0.01260 2.10748 A3 2.10904 -0.00105 0.00000 -0.00806 -0.00709 2.10195 A4 2.09304 -0.00009 0.00000 -0.00809 -0.00879 2.08425 A5 2.10399 0.00019 0.00000 -0.01960 -0.01956 2.08443 A6 1.67180 0.00026 0.00000 0.03222 0.03339 1.70520 A7 2.14005 0.00016 0.00000 0.04379 0.04338 2.18343 A8 2.02459 -0.00005 0.00000 0.00995 0.00966 2.03425 A9 1.71795 0.00001 0.00000 0.00355 0.00379 1.72174 A10 1.41400 0.00002 0.00000 0.02886 0.03002 1.44401 A11 1.65104 -0.00042 0.00000 0.01100 0.00913 1.66017 A12 1.46154 -0.00035 0.00000 -0.02131 -0.02294 1.43860 A13 2.08954 0.00034 0.00000 0.00301 0.00339 2.09293 A14 2.08518 -0.00027 0.00000 0.01535 0.01463 2.09981 A15 1.67951 0.00040 0.00000 0.00611 0.00681 1.68631 A16 2.15089 0.00042 0.00000 0.00907 0.00859 2.15948 A17 2.03725 0.00001 0.00000 -0.01056 -0.01022 2.02704 A18 1.71008 -0.00001 0.00000 0.00878 0.00880 1.71887 A19 1.44223 -0.00024 0.00000 -0.02223 -0.02197 1.42026 A20 1.67609 -0.00058 0.00000 -0.03479 -0.03619 1.63990 A21 1.45284 -0.00036 0.00000 -0.01107 -0.01135 1.44148 A22 2.06138 -0.00012 0.00000 0.00358 0.00219 2.06357 A23 2.11011 -0.00104 0.00000 -0.00033 0.00032 2.11044 A24 2.09980 0.00116 0.00000 -0.00525 -0.00465 2.09516 A25 1.92778 -0.00009 0.00000 -0.01503 -0.01407 1.91371 A26 1.86826 -0.00007 0.00000 0.01848 0.02022 1.88848 A27 1.97665 0.00060 0.00000 0.01093 0.00597 1.98262 A28 1.86153 0.00007 0.00000 -0.01077 -0.01143 1.85011 A29 1.92445 -0.00039 0.00000 -0.01270 -0.01088 1.91357 A30 1.90053 -0.00013 0.00000 0.00919 0.01000 1.91053 A31 1.98356 0.00009 0.00000 0.00103 -0.00340 1.98016 A32 1.91358 0.00027 0.00000 0.01349 0.01212 1.92569 A33 1.88242 -0.00015 0.00000 -0.01031 -0.00849 1.87393 A34 1.91862 -0.00021 0.00000 -0.00720 -0.00330 1.91531 A35 1.90503 0.00001 0.00000 0.00074 0.00154 1.90656 A36 1.85595 -0.00001 0.00000 0.00222 0.00171 1.85765 A37 1.78907 -0.00010 0.00000 -0.06813 -0.07146 1.71761 A38 1.90348 -0.00034 0.00000 0.00281 0.00195 1.90543 A39 2.35377 -0.00031 0.00000 -0.00875 -0.00833 2.34544 A40 2.02586 0.00065 0.00000 0.00595 0.00639 2.03224 A41 1.77778 -0.00021 0.00000 -0.02708 -0.02529 1.75249 A42 1.85883 0.00023 0.00000 0.03191 0.02993 1.88876 A43 1.86641 0.00034 0.00000 -0.00160 -0.00169 1.86472 A44 2.10059 -0.00025 0.00000 -0.00435 -0.00392 2.09667 A45 2.20710 -0.00005 0.00000 -0.00862 -0.00918 2.19792 A46 1.89405 -0.00006 0.00000 -0.02410 -0.02631 1.86774 A47 1.72700 -0.00026 0.00000 0.05411 0.05639 1.78339 A48 1.86809 0.00029 0.00000 -0.00345 -0.00350 1.86459 A49 2.19755 0.00019 0.00000 0.00463 0.00504 2.20259 A50 2.10726 -0.00026 0.00000 -0.00732 -0.00764 2.09962 A51 1.90347 -0.00071 0.00000 0.00137 0.00085 1.90432 A52 2.35371 -0.00029 0.00000 -0.00042 -0.00021 2.35350 A53 2.02598 0.00100 0.00000 -0.00104 -0.00082 2.02516 A54 1.88323 0.00042 0.00000 0.00106 0.00051 1.88374 A55 0.96842 0.00016 0.00000 0.00790 0.00700 0.97542 A56 1.79188 0.00017 0.00000 0.06002 0.05450 1.84638 D1 -2.95728 0.00002 0.00000 -0.01590 -0.01603 -2.97331 D2 0.56871 -0.00013 0.00000 0.03506 0.03340 0.60210 D3 -1.15607 0.00017 0.00000 0.00616 0.00671 -1.14937 D4 -1.23146 0.00009 0.00000 0.04754 0.04964 -1.18182 D5 0.01440 -0.00006 0.00000 -0.02060 -0.02084 -0.00644 D6 -2.74280 -0.00022 0.00000 0.03036 0.02859 -2.71422 D7 1.81560 0.00009 0.00000 0.00146 0.00190 1.81750 D8 1.74021 0.00001 0.00000 0.04284 0.04483 1.78505 D9 -0.02258 0.00015 0.00000 0.02960 0.02999 0.00742 D10 2.95446 0.00020 0.00000 0.01540 0.01548 2.96994 D11 -2.99282 -0.00002 0.00000 0.03235 0.03279 -2.96003 D12 -0.01579 0.00003 0.00000 0.01815 0.01828 0.00249 D13 -0.47247 -0.00007 0.00000 -0.14329 -0.14252 -0.61499 D14 -2.62726 -0.00006 0.00000 -0.14488 -0.14499 -2.77225 D15 1.64202 -0.00011 0.00000 -0.14896 -0.14867 1.49335 D16 3.03911 -0.00021 0.00000 -0.09074 -0.09081 2.94830 D17 0.88432 -0.00020 0.00000 -0.09234 -0.09328 0.79104 D18 -1.12958 -0.00024 0.00000 -0.09642 -0.09696 -1.22654 D19 1.26402 0.00001 0.00000 -0.10223 -0.10173 1.16229 D20 -0.89078 0.00002 0.00000 -0.10382 -0.10419 -0.99497 D21 -2.90468 -0.00003 0.00000 -0.10790 -0.10787 -3.01255 D22 1.69863 -0.00006 0.00000 -0.11003 -0.11052 1.58811 D23 -0.45616 -0.00005 0.00000 -0.11162 -0.11299 -0.56915 D24 -2.47006 -0.00010 0.00000 -0.11570 -0.11667 -2.58673 D25 -0.89731 -0.00015 0.00000 -0.08450 -0.08376 -0.98106 D26 1.05538 0.00022 0.00000 -0.08617 -0.08603 0.96935 D27 1.22255 -0.00018 0.00000 -0.08451 -0.08371 1.13884 D28 -3.10795 0.00019 0.00000 -0.08618 -0.08598 3.08925 D29 -3.01576 -0.00031 0.00000 -0.07144 -0.07119 -3.08695 D30 -1.06307 0.00006 0.00000 -0.07311 -0.07346 -1.13654 D31 2.39724 0.00002 0.00000 0.02915 0.02560 2.42284 D32 -1.79339 -0.00005 0.00000 0.04623 0.04559 -1.74779 D33 0.25972 -0.00002 0.00000 0.05558 0.05435 0.31408 D34 2.95596 0.00005 0.00000 -0.00500 -0.00519 2.95077 D35 -0.02208 0.00022 0.00000 0.00864 0.00871 -0.01337 D36 -0.59480 0.00024 0.00000 0.01392 0.01464 -0.58016 D37 2.71034 0.00040 0.00000 0.02756 0.02855 2.73889 D38 1.16015 -0.00026 0.00000 -0.01979 -0.02061 1.13954 D39 -1.81789 -0.00010 0.00000 -0.00615 -0.00671 -1.82460 D40 1.18626 -0.00018 0.00000 0.01713 0.01668 1.20293 D41 -1.79179 -0.00001 0.00000 0.03077 0.03058 -1.76121 D42 2.80827 -0.00017 0.00000 -0.14294 -0.14397 2.66430 D43 -1.45482 -0.00018 0.00000 -0.15316 -0.15370 -1.60852 D44 0.63997 -0.00003 0.00000 -0.12270 -0.12331 0.51666 D45 -0.73052 0.00009 0.00000 -0.12169 -0.12200 -0.85251 D46 1.28958 0.00008 0.00000 -0.13191 -0.13173 1.15785 D47 -2.89882 0.00023 0.00000 -0.10145 -0.10134 -3.00016 D48 1.05136 -0.00023 0.00000 -0.13266 -0.13304 0.91832 D49 3.07146 -0.00024 0.00000 -0.14289 -0.14277 2.92869 D50 -1.11694 -0.00009 0.00000 -0.11242 -0.11238 -1.22932 D51 0.63461 -0.00038 0.00000 -0.15066 -0.15076 0.48386 D52 2.65471 -0.00039 0.00000 -0.16089 -0.16049 2.49422 D53 -1.53369 -0.00023 0.00000 -0.13043 -0.13010 -1.66379 D54 -0.96181 -0.00002 0.00000 -0.07300 -0.07206 -1.03387 D55 0.98315 0.00017 0.00000 -0.06121 -0.06090 0.92226 D56 -3.07819 -0.00046 0.00000 -0.07939 -0.07912 3.12587 D57 -1.13322 -0.00027 0.00000 -0.06760 -0.06797 -1.20119 D58 1.14325 -0.00034 0.00000 -0.06274 -0.06261 1.08064 D59 3.08822 -0.00015 0.00000 -0.05095 -0.05145 3.03676 D60 -0.11096 -0.00003 0.00000 0.17573 0.17558 0.06463 D61 2.04109 0.00022 0.00000 0.18864 0.18646 2.22754 D62 -2.21275 0.00009 0.00000 0.18767 0.18753 -2.02522 D63 -2.28107 -0.00005 0.00000 0.19723 0.19798 -2.08309 D64 -0.12903 0.00020 0.00000 0.21014 0.20885 0.07983 D65 1.90032 0.00007 0.00000 0.20916 0.20992 2.11024 D66 1.96533 0.00016 0.00000 0.21209 0.21216 2.17749 D67 -2.16582 0.00042 0.00000 0.22499 0.22303 -1.94278 D68 -0.13647 0.00029 0.00000 0.22402 0.22410 0.08764 D69 0.50969 0.00009 0.00000 0.10790 0.10561 0.61530 D70 -1.68283 -0.00006 0.00000 0.10215 0.10374 -1.57909 D71 2.54038 0.00004 0.00000 0.10379 0.10269 2.64307 D72 -0.35445 -0.00001 0.00000 -0.07142 -0.06886 -0.42331 D73 0.46840 0.00030 0.00000 -0.17302 -0.17125 0.29715 D74 1.95641 0.00016 0.00000 -0.03104 -0.03246 1.92396 D75 0.00944 -0.00013 0.00000 -0.05452 -0.05443 -0.04499 D76 -2.67702 -0.00020 0.00000 -0.02405 -0.02435 -2.70137 D77 -1.20043 0.00024 0.00000 -0.03045 -0.03149 -1.23192 D78 3.13578 -0.00005 0.00000 -0.05393 -0.05346 3.08232 D79 0.44932 -0.00012 0.00000 -0.02346 -0.02338 0.42594 D80 -0.00135 0.00007 0.00000 0.06257 0.06227 0.06092 D81 -3.13091 0.00002 0.00000 0.06224 0.06164 -3.06927 D82 -0.05507 -0.00007 0.00000 0.09207 0.09256 0.03748 D83 -1.90366 0.00012 0.00000 0.04225 0.04134 -1.86232 D84 1.72894 -0.00026 0.00000 0.05748 0.05648 1.78542 D85 1.83542 -0.00007 0.00000 0.07435 0.07585 1.91127 D86 -0.01316 0.00012 0.00000 0.02452 0.02463 0.01147 D87 -2.66375 -0.00026 0.00000 0.03975 0.03977 -2.62398 D88 -1.79730 -0.00005 0.00000 0.04310 0.04549 -1.75182 D89 2.63730 0.00014 0.00000 -0.00673 -0.00574 2.63156 D90 -0.01328 -0.00024 0.00000 0.00850 0.00941 -0.00388 D91 -2.51849 0.00009 0.00000 0.08818 0.09066 -2.42783 D92 1.17328 -0.00009 0.00000 0.12275 0.12440 1.29768 D93 -1.95270 -0.00001 0.00000 0.01877 0.01965 -1.93304 D94 1.19592 -0.00004 0.00000 0.03524 0.03611 1.23203 D95 0.01285 -0.00009 0.00000 0.01304 0.01259 0.02544 D96 -3.12172 -0.00012 0.00000 0.02951 0.02905 -3.09268 D97 2.69403 0.00040 0.00000 0.00273 0.00273 2.69676 D98 -0.44054 0.00038 0.00000 0.01920 0.01918 -0.42135 D99 -0.00688 0.00001 0.00000 -0.04729 -0.04682 -0.05370 D100 3.12918 0.00003 0.00000 -0.06029 -0.05981 3.06937 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.360214 0.001800 NO RMS Displacement 0.076027 0.001200 NO Predicted change in Energy=-7.863490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101718 -1.534590 -0.051011 2 6 0 -1.806184 -1.770583 0.431966 3 6 0 -2.740922 0.775208 0.465079 4 6 0 -3.580318 -0.228729 -0.028562 5 1 0 -3.655925 -2.322334 -0.583418 6 1 0 -4.518365 0.038582 -0.538258 7 1 0 -3.013958 1.835140 0.331785 8 1 0 -1.343390 -2.759593 0.279954 9 6 0 -1.777670 0.477983 1.564395 10 1 0 -0.897664 1.172957 1.493771 11 1 0 -2.279629 0.711499 2.544383 12 6 0 -1.291688 -0.962352 1.574720 13 1 0 -0.168212 -0.983748 1.593656 14 1 0 -1.636039 -1.463469 2.522989 15 6 0 -1.245740 -1.365389 -2.288323 16 6 0 -0.745753 -0.689367 -1.057596 17 6 0 -1.246625 0.634164 -1.084501 18 6 0 -2.064847 0.760585 -2.322527 19 8 0 -2.074874 -0.478304 -2.998187 20 1 0 0.193090 -1.011413 -0.596871 21 1 0 -0.767770 1.515399 -0.646835 22 8 0 -1.079893 -2.466429 -2.783058 23 8 0 -2.681780 1.672060 -2.861327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402628 0.000000 3 C 2.394095 2.712173 0.000000 4 C 1.390983 2.395193 1.398627 0.000000 5 H 1.100519 2.181049 3.395783 2.167201 0.000000 6 H 2.172365 3.401520 2.169933 1.100536 2.513915 7 H 3.392538 3.803945 1.102621 2.170293 4.305149 8 H 2.168384 1.102464 3.805547 3.391799 2.506876 9 C 2.900533 2.517789 1.491541 2.507288 3.997839 10 H 3.817724 3.258415 2.148025 3.388046 4.913225 11 H 3.529421 3.293507 2.130811 3.032469 4.569624 12 C 2.499333 1.491252 2.520059 2.889038 3.478035 13 H 3.407904 2.156754 3.314581 3.852805 4.323841 14 H 2.962896 2.120294 3.235342 3.437327 3.803597 15 C 2.911846 2.806822 3.794594 3.442204 3.103456 16 C 2.697811 2.124226 2.905894 3.050550 3.370538 17 C 3.035287 2.897514 2.157316 2.702909 3.846647 18 C 3.391564 3.749793 2.868455 2.921929 3.880775 19 O 3.294843 3.675340 3.742876 3.338760 3.425095 20 H 3.380449 2.373171 3.595577 3.895404 4.066154 21 H 3.886483 3.611065 2.382763 3.366700 4.803504 22 O 3.524228 3.368691 4.880330 4.341276 3.390446 23 O 4.284486 4.843989 3.445695 3.527737 4.700320 6 7 8 9 10 6 H 0.000000 7 H 2.499567 0.000000 8 H 4.310421 4.889280 0.000000 9 C 3.482189 2.211247 3.510027 0.000000 10 H 4.304118 2.503478 4.139683 1.123560 0.000000 11 H 3.868777 2.587933 4.248842 1.125552 1.796262 12 C 3.984720 3.512415 2.215664 1.520148 2.172867 13 H 4.951167 4.199610 2.502095 2.174366 2.278915 14 H 4.464885 4.192954 2.607064 2.169839 2.924933 15 C 3.967864 4.498328 2.923934 4.303999 4.568216 16 C 3.877142 3.667189 2.536148 3.049984 3.162405 17 C 3.370072 2.563528 3.659056 2.706114 2.656983 18 C 3.118437 3.016762 4.436785 3.907749 4.012044 19 O 3.505577 4.162045 4.060241 4.671185 4.928506 20 H 4.827394 4.387531 2.487112 3.282266 3.214344 21 H 4.032337 2.470889 4.412010 2.643042 2.171712 22 O 4.810125 5.652111 3.088271 5.296868 5.618684 23 O 3.382003 3.214483 5.594505 4.672285 4.732763 11 12 13 14 15 11 H 0.000000 12 C 2.172107 0.000000 13 H 2.869812 1.123839 0.000000 14 H 2.268293 1.126459 1.802306 0.000000 15 C 5.360731 3.884283 4.046786 4.828113 0.000000 16 C 4.158059 2.702158 2.729351 3.769939 1.490530 17 C 3.773841 3.101991 3.309553 4.191145 2.333967 18 C 4.871894 4.330683 4.687901 5.348768 2.278568 19 O 5.672533 4.664672 4.997585 5.625523 1.406518 20 H 4.353188 2.631118 2.220297 3.644667 2.248674 21 H 3.621580 3.368834 3.409546 4.435689 3.349907 22 O 6.318245 4.614904 4.710110 5.428569 1.218425 23 O 5.505097 5.343313 5.763524 6.317909 3.408319 16 17 18 19 20 16 C 0.000000 17 C 1.415391 0.000000 18 C 2.332900 1.489355 0.000000 19 O 2.361568 2.363425 1.411192 0.000000 20 H 1.094261 2.240198 3.349051 3.345771 0.000000 21 H 2.242811 1.094270 2.249466 3.348466 2.703799 22 O 2.499363 3.539290 3.405267 2.233588 2.918384 23 O 3.546545 2.508786 1.225438 2.238555 4.538024 21 22 23 21 H 0.000000 22 O 4.529440 0.000000 23 O 2.931202 4.438385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850882 -0.653633 1.461023 2 6 0 1.280252 -1.345437 0.318912 3 6 0 1.335853 1.365724 0.269935 4 6 0 0.884825 0.736689 1.434859 5 1 0 0.347632 -1.183569 2.283854 6 1 0 0.413447 1.328984 2.233714 7 1 0 1.207150 2.453940 0.147486 8 1 0 1.115421 -2.433386 0.250904 9 6 0 2.395447 0.731114 -0.566262 10 1 0 2.283071 1.062449 -1.633959 11 1 0 3.394189 1.121122 -0.223806 12 6 0 2.394833 -0.787581 -0.499829 13 1 0 2.366426 -1.212988 -1.539654 14 1 0 3.360125 -1.139278 -0.037843 15 6 0 -1.463928 -1.145150 -0.235713 16 6 0 -0.259961 -0.706156 -0.996914 17 6 0 -0.274504 0.709127 -1.006639 18 6 0 -1.477669 1.133375 -0.238142 19 8 0 -2.144026 -0.012322 0.246428 20 1 0 0.162822 -1.349341 -1.774715 21 1 0 0.136652 1.354293 -1.789032 22 8 0 -1.957876 -2.227365 0.027696 23 8 0 -1.995987 2.210855 0.030335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575804 0.8531633 0.6484844 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 468.3368020356 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013075 -0.002122 -0.004791 Ang= 1.61 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) = -0.512916630918E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 6 0.001877633 0.000052586 0.000788271 2 6 -0.000297302 0.003013835 -0.005175930 3 6 0.004601895 -0.000904321 -0.004244272 4 6 0.000838600 0.001410346 0.000033612 5 1 0.000134921 -0.000415526 0.000754088 6 1 -0.000581298 -0.000747834 0.000448993 7 1 -0.000280118 -0.000371744 0.000184778 8 1 0.000310617 0.000102021 0.000275093 9 6 -0.000661284 0.002167640 0.000255827 10 1 -0.000087892 0.000289897 0.000388140 11 1 -0.000804027 -0.000628243 -0.000288552 12 6 -0.000083806 -0.002226636 0.001478920 13 1 -0.000911419 -0.000456111 -0.000220295 14 1 0.000125924 0.000213574 0.000034375 15 6 -0.000003783 0.003712596 0.003494864 16 6 -0.002186305 -0.003101085 0.002971462 17 6 -0.004793731 0.001249936 0.003280256 18 6 -0.004118075 0.005744889 -0.004078450 19 8 0.000511839 0.003419706 -0.000478467 20 1 0.000749020 0.001268347 -0.001311220 21 1 0.000972431 -0.000736794 -0.001756806 22 8 -0.000023217 -0.004848142 -0.002051895 23 8 0.004709376 -0.008208936 0.005217207 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208936 RMS 0.002456127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010770550 RMS 0.001062222 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 9 10 12 23 25 26 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 --- -0.08073 0.00090 0.00305 0.00543 0.00662 Eigenvalues --- 0.00782 0.00846 0.01025 0.01220 0.01464 Eigenvalues --- 0.01656 0.01755 0.01938 0.02205 0.02285 Eigenvalues --- 0.02610 0.02961 0.03025 0.03093 0.03350 Eigenvalues --- 0.03405 0.03664 0.03712 0.03857 0.04233 Eigenvalues --- 0.04710 0.04961 0.05231 0.05442 0.06752 Eigenvalues --- 0.06898 0.07370 0.07772 0.10216 0.10583 Eigenvalues --- 0.11706 0.12515 0.14080 0.14532 0.20373 Eigenvalues --- 0.25433 0.27373 0.28245 0.30493 0.30941 Eigenvalues --- 0.31549 0.31857 0.32221 0.32336 0.32450 Eigenvalues --- 0.32758 0.33851 0.36107 0.36689 0.38077 Eigenvalues --- 0.42628 0.46681 0.48204 0.52255 0.55230 Eigenvalues --- 0.74750 0.92458 1.07861 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.53479 0.48563 0.18308 -0.18002 0.16676 D98 D97 D87 D88 R23 1 0.16483 0.16070 -0.15697 0.15416 -0.14591 RFO step: Lambda0=4.075410570D-04 Lambda=-7.84502395D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02359624 RMS(Int)= 0.00038835 Iteration 2 RMS(Cart)= 0.00046462 RMS(Int)= 0.00009688 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65058 -0.00274 0.00000 -0.02055 -0.02048 2.63011 R2 2.62858 -0.00032 0.00000 0.01363 0.01374 2.64232 R3 2.07968 -0.00014 0.00000 0.00013 0.00013 2.07981 R4 2.08335 0.00000 0.00000 -0.00028 -0.00028 2.08307 R5 2.81806 -0.00019 0.00000 -0.00092 -0.00108 2.81698 R6 4.01421 -0.00288 0.00000 0.08031 0.08011 4.09432 R7 4.48464 -0.00091 0.00000 0.06165 0.06173 4.54637 R8 2.64302 -0.00081 0.00000 -0.01177 -0.01174 2.63129 R9 2.08365 -0.00031 0.00000 -0.00057 -0.00057 2.08308 R10 2.81860 -0.00079 0.00000 -0.00224 -0.00223 2.81637 R11 4.07674 -0.00331 0.00000 0.00944 0.00954 4.08628 R12 4.50277 -0.00082 0.00000 0.03368 0.03365 4.53642 R13 2.07971 0.00011 0.00000 0.00010 0.00010 2.07981 R14 2.12322 0.00009 0.00000 -0.00206 -0.00206 2.12116 R15 2.12699 -0.00002 0.00000 0.00097 0.00097 2.12796 R16 2.87266 0.00107 0.00000 0.00541 0.00527 2.87793 R17 2.12375 -0.00056 0.00000 -0.00383 -0.00383 2.11992 R18 2.12870 -0.00010 0.00000 -0.00048 -0.00048 2.12822 R19 4.19575 0.00050 0.00000 0.04476 0.04484 4.24059 R20 2.81669 -0.00055 0.00000 -0.00339 -0.00337 2.81332 R21 2.65793 0.00127 0.00000 0.00560 0.00553 2.66346 R22 2.30249 0.00521 0.00000 0.00440 0.00440 2.30689 R23 2.67470 0.00043 0.00000 -0.01408 -0.01397 2.66073 R24 2.06785 0.00012 0.00000 -0.00226 -0.00227 2.06558 R25 2.81447 -0.00190 0.00000 0.00006 0.00009 2.81456 R26 2.06787 -0.00030 0.00000 -0.00204 -0.00202 2.06585 R27 2.66677 -0.00204 0.00000 -0.00374 -0.00381 2.66296 R28 2.31574 -0.01077 0.00000 -0.01008 -0.01008 2.30566 A1 2.06031 0.00043 0.00000 0.00291 0.00286 2.06318 A2 2.10748 -0.00066 0.00000 0.00319 0.00321 2.11069 A3 2.10195 0.00025 0.00000 -0.00500 -0.00501 2.09694 A4 2.08425 0.00006 0.00000 0.01292 0.01259 2.09684 A5 2.08443 -0.00003 0.00000 0.00544 0.00535 2.08978 A6 1.70520 -0.00004 0.00000 -0.01507 -0.01503 1.69017 A7 2.18343 0.00010 0.00000 -0.02336 -0.02328 2.16014 A8 2.03425 -0.00023 0.00000 -0.00448 -0.00464 2.02961 A9 1.72174 0.00002 0.00000 -0.01477 -0.01474 1.70700 A10 1.44401 -0.00008 0.00000 -0.01797 -0.01792 1.42610 A11 1.66017 0.00047 0.00000 -0.00309 -0.00312 1.65705 A12 1.43860 0.00033 0.00000 0.00696 0.00686 1.44545 A13 2.09293 0.00002 0.00000 0.00082 0.00089 2.09382 A14 2.09981 -0.00007 0.00000 -0.00496 -0.00502 2.09479 A15 1.68631 -0.00015 0.00000 0.00078 0.00076 1.68707 A16 2.15948 -0.00009 0.00000 -0.00266 -0.00272 2.15676 A17 2.02704 -0.00017 0.00000 0.00150 0.00146 2.02850 A18 1.71887 0.00004 0.00000 -0.00804 -0.00802 1.71085 A19 1.42026 0.00012 0.00000 -0.00104 -0.00108 1.41918 A20 1.63990 0.00068 0.00000 0.01425 0.01429 1.65418 A21 1.44148 0.00047 0.00000 0.01138 0.01149 1.45298 A22 2.06357 -0.00013 0.00000 0.00025 0.00015 2.06372 A23 2.11044 -0.00069 0.00000 -0.01449 -0.01448 2.09595 A24 2.09516 0.00085 0.00000 0.01599 0.01602 2.11117 A25 1.91371 0.00011 0.00000 0.00750 0.00755 1.92125 A26 1.88848 -0.00006 0.00000 -0.01262 -0.01263 1.87585 A27 1.98262 -0.00045 0.00000 -0.00033 -0.00054 1.98208 A28 1.85011 0.00008 0.00000 0.00760 0.00762 1.85773 A29 1.91357 0.00019 0.00000 0.00501 0.00505 1.91862 A30 1.91053 0.00017 0.00000 -0.00687 -0.00691 1.90361 A31 1.98016 -0.00031 0.00000 0.00224 0.00205 1.98220 A32 1.92569 -0.00002 0.00000 -0.00304 -0.00303 1.92266 A33 1.87393 0.00013 0.00000 0.00021 0.00027 1.87420 A34 1.91531 -0.00001 0.00000 0.00343 0.00352 1.91884 A35 1.90656 0.00017 0.00000 -0.00321 -0.00316 1.90340 A36 1.85765 0.00007 0.00000 0.00013 0.00012 1.85778 A37 1.71761 -0.00008 0.00000 0.01674 0.01666 1.73427 A38 1.90543 -0.00075 0.00000 -0.00323 -0.00345 1.90198 A39 2.34544 0.00078 0.00000 0.00674 0.00685 2.35229 A40 2.03224 -0.00004 0.00000 -0.00351 -0.00340 2.02885 A41 1.75249 -0.00058 0.00000 -0.01644 -0.01637 1.73612 A42 1.88876 0.00003 0.00000 -0.01089 -0.01099 1.87777 A43 1.86472 -0.00014 0.00000 0.00404 0.00375 1.86847 A44 2.09667 0.00031 0.00000 0.01066 0.01044 2.10711 A45 2.19792 -0.00037 0.00000 0.00195 0.00191 2.19983 A46 1.86774 0.00000 0.00000 0.00954 0.00943 1.87717 A47 1.78339 -0.00068 0.00000 -0.03477 -0.03458 1.74881 A48 1.86459 0.00013 0.00000 0.00291 0.00284 1.86743 A49 2.20259 -0.00041 0.00000 -0.00153 -0.00155 2.20103 A50 2.09962 -0.00007 0.00000 0.00243 0.00247 2.10209 A51 1.90432 0.00059 0.00000 -0.00187 -0.00209 1.90223 A52 2.35350 -0.00034 0.00000 -0.00201 -0.00193 2.35156 A53 2.02516 -0.00025 0.00000 0.00413 0.00420 2.02936 A54 1.88374 0.00020 0.00000 0.00130 0.00085 1.88459 A55 0.97542 -0.00009 0.00000 -0.01533 -0.01518 0.96025 A56 1.84638 -0.00080 0.00000 -0.01192 -0.01199 1.83439 D1 -2.97331 0.00011 0.00000 0.02226 0.02249 -2.95081 D2 0.60210 0.00065 0.00000 -0.01216 -0.01230 0.58981 D3 -1.14937 0.00013 0.00000 -0.00083 -0.00086 -1.15023 D4 -1.18182 0.00012 0.00000 -0.00962 -0.00945 -1.19127 D5 -0.00644 0.00020 0.00000 0.02884 0.02904 0.02260 D6 -2.71422 0.00075 0.00000 -0.00558 -0.00575 -2.71997 D7 1.81750 0.00022 0.00000 0.00575 0.00569 1.82319 D8 1.78505 0.00022 0.00000 -0.00304 -0.00290 1.78215 D9 0.00742 -0.00008 0.00000 -0.00114 -0.00107 0.00635 D10 2.96994 0.00020 0.00000 0.01159 0.01150 2.98144 D11 -2.96003 -0.00008 0.00000 -0.00855 -0.00841 -2.96843 D12 0.00249 0.00020 0.00000 0.00419 0.00416 0.00665 D13 -0.61499 -0.00050 0.00000 0.03371 0.03374 -0.58126 D14 -2.77225 -0.00023 0.00000 0.02989 0.02994 -2.74231 D15 1.49335 -0.00038 0.00000 0.03122 0.03123 1.52458 D16 2.94830 -0.00004 0.00000 -0.00390 -0.00384 2.94446 D17 0.79104 0.00022 0.00000 -0.00772 -0.00763 0.78341 D18 -1.22654 0.00008 0.00000 -0.00639 -0.00635 -1.23288 D19 1.16229 -0.00026 0.00000 0.01542 0.01541 1.17770 D20 -0.99497 0.00000 0.00000 0.01160 0.01161 -0.98336 D21 -3.01255 -0.00015 0.00000 0.01293 0.01290 -2.99965 D22 1.58811 -0.00018 0.00000 0.01181 0.01183 1.59994 D23 -0.56915 0.00008 0.00000 0.00800 0.00803 -0.56112 D24 -2.58673 -0.00007 0.00000 0.00932 0.00932 -2.57741 D25 -0.98106 0.00042 0.00000 0.02590 0.02596 -0.95511 D26 0.96935 0.00003 0.00000 0.01974 0.01978 0.98914 D27 1.13884 0.00048 0.00000 0.03171 0.03178 1.17062 D28 3.08925 0.00009 0.00000 0.02555 0.02561 3.11486 D29 -3.08695 0.00036 0.00000 0.02374 0.02379 -3.06316 D30 -1.13654 -0.00004 0.00000 0.01758 0.01762 -1.11892 D31 2.42284 0.00010 0.00000 0.00141 0.00115 2.42399 D32 -1.74779 0.00015 0.00000 -0.00219 -0.00197 -1.74977 D33 0.31408 -0.00014 0.00000 -0.00437 -0.00436 0.30971 D34 2.95077 0.00006 0.00000 0.00107 0.00106 2.95183 D35 -0.01337 -0.00005 0.00000 -0.00833 -0.00837 -0.02174 D36 -0.58016 -0.00061 0.00000 -0.00634 -0.00636 -0.58651 D37 2.73889 -0.00072 0.00000 -0.01575 -0.01579 2.72310 D38 1.13954 0.00009 0.00000 0.00988 0.00985 1.14938 D39 -1.82460 -0.00002 0.00000 0.00048 0.00041 -1.82419 D40 1.20293 -0.00006 0.00000 0.00374 0.00379 1.20672 D41 -1.76121 -0.00017 0.00000 -0.00566 -0.00564 -1.76685 D42 2.66430 0.00040 0.00000 0.03922 0.03919 2.70349 D43 -1.60852 0.00052 0.00000 0.04529 0.04525 -1.56327 D44 0.51666 0.00039 0.00000 0.02727 0.02724 0.54389 D45 -0.85251 -0.00020 0.00000 0.03200 0.03198 -0.82053 D46 1.15785 -0.00009 0.00000 0.03807 0.03804 1.19589 D47 -3.00016 -0.00021 0.00000 0.02005 0.02003 -2.98013 D48 0.91832 0.00017 0.00000 0.03054 0.03058 0.94890 D49 2.92869 0.00028 0.00000 0.03661 0.03664 2.96532 D50 -1.22932 0.00016 0.00000 0.01859 0.01863 -1.21070 D51 0.48386 0.00023 0.00000 0.03653 0.03654 0.52040 D52 2.49422 0.00034 0.00000 0.04261 0.04259 2.53682 D53 -1.66379 0.00022 0.00000 0.02459 0.02458 -1.63920 D54 -1.03387 0.00028 0.00000 0.01520 0.01538 -1.01849 D55 0.92226 0.00014 0.00000 0.00730 0.00736 0.92961 D56 3.12587 0.00029 0.00000 0.01599 0.01609 -3.14122 D57 -1.20119 0.00014 0.00000 0.00808 0.00807 -1.19312 D58 1.08064 0.00032 0.00000 0.01280 0.01299 1.09363 D59 3.03676 0.00018 0.00000 0.00489 0.00496 3.04172 D60 0.06463 -0.00006 0.00000 -0.03934 -0.03933 0.02530 D61 2.22754 -0.00032 0.00000 -0.03908 -0.03911 2.18844 D62 -2.02522 -0.00014 0.00000 -0.03882 -0.03879 -2.06401 D63 -2.08309 -0.00002 0.00000 -0.05265 -0.05264 -2.13573 D64 0.07983 -0.00028 0.00000 -0.05239 -0.05242 0.02741 D65 2.11024 -0.00011 0.00000 -0.05213 -0.05210 2.05815 D66 2.17749 -0.00032 0.00000 -0.06073 -0.06072 2.11677 D67 -1.94278 -0.00058 0.00000 -0.06047 -0.06050 -2.00328 D68 0.08764 -0.00041 0.00000 -0.06020 -0.06018 0.02746 D69 0.61530 -0.00029 0.00000 -0.00426 -0.00431 0.61099 D70 -1.57909 0.00013 0.00000 -0.00742 -0.00729 -1.58638 D71 2.64307 -0.00011 0.00000 -0.00549 -0.00546 2.63761 D72 -0.42331 0.00010 0.00000 0.00387 0.00386 -0.41945 D73 0.29715 -0.00064 0.00000 0.02266 0.02271 0.31986 D74 1.92396 0.00002 0.00000 0.01761 0.01750 1.94146 D75 -0.04499 0.00027 0.00000 0.03488 0.03489 -0.01010 D76 -2.70137 0.00077 0.00000 0.00478 0.00455 -2.69682 D77 -1.23192 -0.00006 0.00000 0.01844 0.01842 -1.21350 D78 3.08232 0.00018 0.00000 0.03571 0.03581 3.11812 D79 0.42594 0.00068 0.00000 0.00561 0.00546 0.43140 D80 0.06092 -0.00041 0.00000 -0.04839 -0.04840 0.01252 D81 -3.06927 -0.00035 0.00000 -0.04915 -0.04922 -3.11849 D82 0.03748 0.00002 0.00000 -0.02023 -0.02018 0.01730 D83 -1.86232 0.00073 0.00000 0.01372 0.01367 -1.84866 D84 1.78542 0.00142 0.00000 0.00511 0.00510 1.79052 D85 1.91127 -0.00069 0.00000 -0.04167 -0.04163 1.86964 D86 0.01147 0.00002 0.00000 -0.00772 -0.00779 0.00368 D87 -2.62398 0.00071 0.00000 -0.01633 -0.01635 -2.64033 D88 -1.75182 -0.00098 0.00000 -0.00613 -0.00610 -1.75792 D89 2.63156 -0.00027 0.00000 0.02782 0.02775 2.65931 D90 -0.00388 0.00043 0.00000 0.01921 0.01918 0.01530 D91 -2.42783 0.00044 0.00000 0.01702 0.01722 -2.41061 D92 1.29768 0.00092 0.00000 -0.02057 -0.02050 1.27718 D93 -1.93304 0.00000 0.00000 -0.01865 -0.01873 -1.95177 D94 1.23203 0.00002 0.00000 -0.03291 -0.03292 1.19911 D95 0.02544 -0.00023 0.00000 -0.02150 -0.02155 0.00388 D96 -3.09268 -0.00021 0.00000 -0.03577 -0.03574 -3.12842 D97 2.69676 -0.00100 0.00000 -0.01490 -0.01499 2.68177 D98 -0.42135 -0.00098 0.00000 -0.02917 -0.02918 -0.45053 D99 -0.05370 0.00039 0.00000 0.04346 0.04348 -0.01022 D100 3.06937 0.00036 0.00000 0.05464 0.05464 3.12401 Item Value Threshold Converged? Maximum Force 0.010771 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.129039 0.001800 NO RMS Displacement 0.023581 0.001200 NO Predicted change in Energy=-2.210248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085335 -1.538812 -0.050105 2 6 0 -1.808031 -1.777276 0.448614 3 6 0 -2.729402 0.776710 0.448118 4 6 0 -3.561444 -0.224117 -0.046733 5 1 0 -3.642636 -2.327128 -0.578561 6 1 0 -4.498536 0.024702 -0.567542 7 1 0 -2.995911 1.836354 0.302418 8 1 0 -1.330012 -2.759283 0.299423 9 6 0 -1.792932 0.481296 1.569243 10 1 0 -0.922889 1.189953 1.541524 11 1 0 -2.341173 0.687221 2.531038 12 6 0 -1.291139 -0.956553 1.580589 13 1 0 -0.169434 -0.970277 1.587485 14 1 0 -1.621905 -1.453924 2.535343 15 6 0 -1.265841 -1.365696 -2.291624 16 6 0 -0.726492 -0.688254 -1.080616 17 6 0 -1.218398 0.630974 -1.091837 18 6 0 -2.067116 0.768813 -2.307977 19 8 0 -2.077843 -0.458061 -3.001118 20 1 0 0.208773 -1.022023 -0.623832 21 1 0 -0.727007 1.505515 -0.657319 22 8 0 -1.148177 -2.479075 -2.778226 23 8 0 -2.712993 1.676219 -2.806081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391793 0.000000 3 C 2.395110 2.715100 0.000000 4 C 1.398254 2.394187 1.392417 0.000000 5 H 1.100587 2.173292 3.394388 2.170735 0.000000 6 H 2.170128 3.393894 2.174147 1.100588 2.502757 7 H 3.394704 3.806672 1.102316 2.165011 4.304528 8 H 2.166305 1.102314 3.805738 3.395023 2.511143 9 C 2.893688 2.521347 1.490358 2.497323 3.990202 10 H 3.828264 3.283653 2.151696 3.388823 4.925610 11 H 3.488739 3.270242 2.120681 2.994078 4.522136 12 C 2.493456 1.490682 2.520970 2.887719 3.474182 13 H 3.392257 2.152505 3.302054 3.838379 4.312300 14 H 2.972099 2.119821 3.249428 3.455626 3.813428 15 C 2.892219 2.823521 3.773340 3.407716 3.083519 16 C 2.711003 2.166619 2.914583 3.053079 3.382582 17 C 3.046084 2.918959 2.162367 2.704309 3.858853 18 C 3.385245 3.761447 2.834563 2.886547 3.880463 19 O 3.300234 3.703212 3.721078 3.314241 3.436680 20 H 3.383398 2.405836 3.607962 3.896695 4.066780 21 H 3.898505 3.628831 2.400569 3.376163 4.816248 22 O 3.475532 3.367554 4.848680 4.285995 3.329255 23 O 4.250936 4.831006 3.376269 3.456175 4.674705 6 7 8 9 10 6 H 0.000000 7 H 2.509342 0.000000 8 H 4.306013 4.888262 0.000000 9 C 3.477732 2.210924 3.511138 0.000000 10 H 4.311753 2.500127 4.159931 1.122469 0.000000 11 H 3.833320 2.591512 4.228586 1.126066 1.800947 12 C 3.983054 3.512876 2.211952 1.522937 2.178216 13 H 4.937130 4.185397 2.491302 2.177876 2.288319 14 H 4.482102 4.207110 2.605475 2.169718 2.909705 15 C 3.918671 4.469375 2.942741 4.312250 4.619738 16 C 3.872966 3.665609 2.560840 3.086566 3.231385 17 C 3.376649 2.560554 3.666320 2.726506 2.708204 18 C 3.081334 2.969254 4.448518 3.897522 4.037979 19 O 3.466282 4.125596 4.092487 4.674588 4.968447 20 H 4.822610 4.392978 2.497665 3.328118 3.295795 21 H 4.052814 2.485654 4.412195 2.672601 2.229991 22 O 4.730849 5.614928 3.095723 5.299056 5.672104 23 O 3.305560 3.125452 5.588422 4.627938 4.726795 11 12 13 14 15 11 H 0.000000 12 C 2.169774 0.000000 13 H 2.890337 1.121811 0.000000 14 H 2.258732 1.126205 1.800561 0.000000 15 C 5.350596 3.893850 4.050426 4.840886 0.000000 16 C 4.188457 2.733646 2.740184 3.803048 1.488747 17 C 3.793285 3.109243 3.292885 4.203100 2.329899 18 C 4.847457 4.324347 4.669074 5.347571 2.280008 19 O 5.655597 4.675408 4.995966 5.643760 1.409443 20 H 4.401926 2.667114 2.244023 3.676725 2.252583 21 H 3.666165 3.374649 3.388152 4.444346 3.347409 22 O 6.295789 4.619283 4.721635 5.432252 1.220754 23 O 5.440699 5.309993 5.725125 6.286420 3.407662 16 17 18 19 20 16 C 0.000000 17 C 1.407999 0.000000 18 C 2.329535 1.489402 0.000000 19 O 2.359549 2.360085 1.409177 0.000000 20 H 1.093057 2.233438 3.350091 3.346365 0.000000 21 H 2.234234 1.093203 2.250176 3.342721 2.695413 22 O 2.503346 3.538537 3.407984 2.235723 2.933552 23 O 3.537534 2.502995 1.220103 2.235309 4.536456 21 22 23 21 H 0.000000 22 O 4.533496 0.000000 23 O 2.930948 4.440258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838348 -0.680556 1.442612 2 6 0 1.293694 -1.355511 0.313814 3 6 0 1.311241 1.359321 0.279931 4 6 0 0.851069 0.717550 1.426751 5 1 0 0.333887 -1.219482 2.258926 6 1 0 0.361773 1.282998 2.234310 7 1 0 1.169096 2.446113 0.162551 8 1 0 1.133360 -2.441723 0.216181 9 6 0 2.400759 0.746214 -0.531376 10 1 0 2.338962 1.104758 -1.593244 11 1 0 3.379878 1.124587 -0.123717 12 6 0 2.402528 -0.776330 -0.496845 13 1 0 2.370532 -1.182768 -1.541950 14 1 0 3.370900 -1.132779 -0.045692 15 6 0 -1.465932 -1.140946 -0.243587 16 6 0 -0.278111 -0.704372 -1.027710 17 6 0 -0.279450 0.703624 -1.029877 18 6 0 -1.466111 1.139061 -0.242128 19 8 0 -2.151744 -0.001129 0.222256 20 1 0 0.147728 -1.348274 -1.801549 21 1 0 0.132949 1.347080 -1.811531 22 8 0 -1.950234 -2.221364 0.053713 23 8 0 -1.946432 2.218886 0.061057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573312 0.8587993 0.6513242 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 468.6544399818 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003441 0.001635 0.000777 Ang= -0.45 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) = -0.514852398649E-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 6 -0.000711231 0.000411845 -0.000192492 2 6 0.000456224 -0.000242400 0.000725422 3 6 -0.000506857 0.000134077 0.000134262 4 6 -0.000009062 -0.000660691 0.000077495 5 1 0.000208832 -0.000173103 -0.000030207 6 1 0.000135609 0.000421464 -0.000084983 7 1 -0.000028692 0.000062061 0.000009232 8 1 -0.000126274 -0.000032856 0.000017228 9 6 0.000046995 -0.000074573 0.000057922 10 1 -0.000025341 0.000051666 0.000016297 11 1 -0.000002961 -0.000005026 0.000012322 12 6 -0.000023652 -0.000010320 -0.000128613 13 1 0.000320886 -0.000004171 -0.000124188 14 1 0.000023828 -0.000043091 0.000003589 15 6 0.000046267 0.000030982 -0.000335954 16 6 0.000160322 0.000443756 0.000046786 17 6 0.000744023 -0.000017940 -0.000427933 18 6 0.000376251 -0.000901920 0.000363780 19 8 0.000131700 -0.000073857 0.000018926 20 1 -0.000287972 -0.000207302 -0.000055800 21 1 -0.000265125 -0.000104924 0.000176911 22 8 -0.000222149 0.000425513 0.000209674 23 8 -0.000441622 0.000570808 -0.000489674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901920 RMS 0.000298762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858204 RMS 0.000129105 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 9 10 12 23 25 26 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 --- -0.07679 0.00005 0.00204 0.00599 0.00666 Eigenvalues --- 0.00786 0.00971 0.01037 0.01223 0.01468 Eigenvalues --- 0.01661 0.01764 0.01934 0.02195 0.02279 Eigenvalues --- 0.02584 0.02957 0.03038 0.03095 0.03348 Eigenvalues --- 0.03410 0.03661 0.03707 0.03860 0.04272 Eigenvalues --- 0.04709 0.05043 0.05245 0.05446 0.06769 Eigenvalues --- 0.07043 0.07433 0.07935 0.10217 0.10583 Eigenvalues --- 0.11704 0.12525 0.14108 0.14570 0.20402 Eigenvalues --- 0.25446 0.27415 0.28254 0.30489 0.30932 Eigenvalues --- 0.31552 0.31866 0.32222 0.32345 0.32446 Eigenvalues --- 0.32760 0.33839 0.36098 0.36695 0.38094 Eigenvalues --- 0.42625 0.46713 0.48252 0.52312 0.55250 Eigenvalues --- 0.74791 0.92505 1.08565 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 R12 1 0.53382 0.48639 0.18504 -0.18386 0.17063 D98 D87 D97 D88 R23 1 0.16271 -0.16209 0.16067 0.14689 -0.14545 RFO step: Lambda0=3.483238253D-06 Lambda=-7.57988847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04888814 RMS(Int)= 0.00177002 Iteration 2 RMS(Cart)= 0.00205137 RMS(Int)= 0.00054771 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00054771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63011 0.00052 0.00000 0.00633 0.00639 2.63650 R2 2.64232 -0.00014 0.00000 -0.00271 -0.00218 2.64014 R3 2.07981 0.00003 0.00000 -0.00061 -0.00061 2.07920 R4 2.08307 -0.00003 0.00000 -0.00009 -0.00009 2.08298 R5 2.81698 -0.00009 0.00000 0.00481 0.00404 2.82102 R6 4.09432 0.00034 0.00000 -0.04756 -0.04807 4.04625 R7 4.54637 -0.00003 0.00000 -0.04693 -0.04750 4.49887 R8 2.63129 0.00003 0.00000 0.00331 0.00374 2.63503 R9 2.08308 0.00007 0.00000 -0.00081 -0.00081 2.08227 R10 2.81637 0.00019 0.00000 -0.00246 -0.00254 2.81382 R11 4.08628 0.00035 0.00000 0.01358 0.01322 4.09950 R12 4.53642 0.00004 0.00000 -0.00002 0.00010 4.53652 R13 2.07981 0.00002 0.00000 -0.00099 -0.00099 2.07882 R14 2.12116 0.00001 0.00000 -0.00005 -0.00005 2.12111 R15 2.12796 0.00001 0.00000 0.00022 0.00022 2.12817 R16 2.87793 0.00011 0.00000 -0.00346 -0.00375 2.87418 R17 2.11992 0.00022 0.00000 0.00149 0.00200 2.12192 R18 2.12822 0.00002 0.00000 -0.00058 -0.00058 2.12764 R19 4.24059 -0.00009 0.00000 -0.01908 -0.01801 4.22258 R20 2.81332 0.00003 0.00000 0.00459 0.00468 2.81800 R21 2.66346 -0.00035 0.00000 -0.00310 -0.00309 2.66038 R22 2.30689 -0.00049 0.00000 -0.00070 -0.00070 2.30619 R23 2.66073 -0.00020 0.00000 0.00646 0.00625 2.66698 R24 2.06558 -0.00015 0.00000 0.00162 0.00199 2.06757 R25 2.81456 0.00017 0.00000 -0.00270 -0.00276 2.81180 R26 2.06585 -0.00014 0.00000 -0.00184 -0.00163 2.06422 R27 2.66296 -0.00023 0.00000 0.00305 0.00297 2.66593 R28 2.30566 0.00086 0.00000 0.00384 0.00384 2.30950 A1 2.06318 -0.00006 0.00000 0.00175 0.00104 2.06422 A2 2.11069 -0.00025 0.00000 0.01070 0.01100 2.12169 A3 2.09694 0.00030 0.00000 -0.01474 -0.01446 2.08249 A4 2.09684 -0.00007 0.00000 0.00128 0.00130 2.09814 A5 2.08978 0.00006 0.00000 0.00406 0.00427 2.09405 A6 1.69017 -0.00003 0.00000 -0.00574 -0.00518 1.68498 A7 2.16014 -0.00007 0.00000 -0.00277 -0.00315 2.15700 A8 2.02961 0.00002 0.00000 -0.00964 -0.00975 2.01986 A9 1.70700 0.00004 0.00000 0.01203 0.01223 1.71923 A10 1.42610 0.00003 0.00000 -0.01703 -0.01648 1.40961 A11 1.65705 -0.00005 0.00000 0.00507 0.00388 1.66093 A12 1.44545 0.00001 0.00000 0.02702 0.02619 1.47164 A13 2.09382 -0.00003 0.00000 -0.00469 -0.00475 2.08907 A14 2.09479 0.00003 0.00000 -0.00634 -0.00627 2.08852 A15 1.68707 0.00004 0.00000 0.00578 0.00635 1.69343 A16 2.15676 0.00000 0.00000 0.00900 0.00843 2.16519 A17 2.02850 0.00002 0.00000 0.00885 0.00897 2.03747 A18 1.71085 0.00001 0.00000 0.00161 0.00175 1.71260 A19 1.41918 0.00002 0.00000 0.02676 0.02724 1.44642 A20 1.65418 -0.00009 0.00000 -0.00182 -0.00292 1.65126 A21 1.45298 -0.00005 0.00000 -0.02632 -0.02684 1.42614 A22 2.06372 0.00005 0.00000 -0.00219 -0.00253 2.06120 A23 2.09595 0.00040 0.00000 -0.01210 -0.01201 2.08394 A24 2.11117 -0.00046 0.00000 0.01189 0.01199 2.12316 A25 1.92125 -0.00005 0.00000 0.00105 0.00116 1.92241 A26 1.87585 0.00002 0.00000 0.00130 0.00208 1.87793 A27 1.98208 0.00002 0.00000 -0.00285 -0.00432 1.97776 A28 1.85773 0.00000 0.00000 -0.00122 -0.00147 1.85626 A29 1.91862 0.00003 0.00000 0.00008 0.00065 1.91927 A30 1.90361 -0.00002 0.00000 0.00177 0.00212 1.90573 A31 1.98220 -0.00004 0.00000 0.00515 0.00460 1.98680 A32 1.92266 -0.00003 0.00000 -0.00070 -0.00155 1.92111 A33 1.87420 -0.00001 0.00000 0.00117 0.00145 1.87566 A34 1.91884 0.00009 0.00000 -0.00633 -0.00563 1.91321 A35 1.90340 0.00000 0.00000 0.00295 0.00305 1.90645 A36 1.85778 0.00000 0.00000 -0.00247 -0.00212 1.85565 A37 1.73427 -0.00004 0.00000 0.02713 0.02471 1.75899 A38 1.90198 0.00020 0.00000 0.00232 0.00237 1.90435 A39 2.35229 0.00000 0.00000 -0.00563 -0.00566 2.34663 A40 2.02885 -0.00020 0.00000 0.00323 0.00321 2.03206 A41 1.73612 0.00010 0.00000 0.04394 0.04507 1.78119 A42 1.87777 0.00004 0.00000 -0.00702 -0.00817 1.86960 A43 1.86847 -0.00011 0.00000 -0.00476 -0.00497 1.86350 A44 2.10711 -0.00009 0.00000 -0.01016 -0.01014 2.09697 A45 2.19983 0.00020 0.00000 -0.00033 -0.00045 2.19938 A46 1.87717 -0.00002 0.00000 0.00924 0.00771 1.88487 A47 1.74881 0.00006 0.00000 -0.01920 -0.01811 1.73070 A48 1.86743 -0.00007 0.00000 0.00242 0.00254 1.86997 A49 2.20103 0.00010 0.00000 0.00189 0.00243 2.20347 A50 2.10209 0.00002 0.00000 0.00328 0.00261 2.10470 A51 1.90223 0.00008 0.00000 -0.00060 -0.00078 1.90145 A52 2.35156 0.00012 0.00000 0.00106 0.00115 2.35271 A53 2.02936 -0.00021 0.00000 -0.00050 -0.00041 2.02895 A54 1.88459 -0.00010 0.00000 0.00042 0.00030 1.88489 A55 0.96025 0.00003 0.00000 0.00938 0.00903 0.96927 A56 1.83439 0.00012 0.00000 -0.04793 -0.05051 1.78389 D1 -2.95081 0.00002 0.00000 -0.02602 -0.02591 -2.97672 D2 0.58981 -0.00003 0.00000 -0.01163 -0.01195 0.57785 D3 -1.15023 0.00004 0.00000 -0.01501 -0.01431 -1.16454 D4 -1.19127 -0.00005 0.00000 -0.05086 -0.05013 -1.24139 D5 0.02260 0.00000 0.00000 -0.04285 -0.04304 -0.02044 D6 -2.71997 -0.00005 0.00000 -0.02846 -0.02908 -2.74905 D7 1.82319 0.00001 0.00000 -0.03184 -0.03144 1.79175 D8 1.78215 -0.00007 0.00000 -0.06769 -0.06726 1.71489 D9 0.00635 -0.00001 0.00000 -0.01249 -0.01248 -0.00613 D10 2.98144 -0.00011 0.00000 -0.02735 -0.02742 2.95402 D11 -2.96843 0.00006 0.00000 0.00168 0.00175 -2.96668 D12 0.00665 -0.00003 0.00000 -0.01318 -0.01318 -0.00653 D13 -0.58126 0.00010 0.00000 0.06061 0.06084 -0.52042 D14 -2.74231 0.00004 0.00000 0.06569 0.06607 -2.67624 D15 1.52458 0.00007 0.00000 0.06834 0.06859 1.59317 D16 2.94446 0.00007 0.00000 0.07219 0.07191 3.01637 D17 0.78341 0.00001 0.00000 0.07727 0.07714 0.86055 D18 -1.23288 0.00004 0.00000 0.07991 0.07966 -1.15323 D19 1.17770 0.00004 0.00000 0.05773 0.05795 1.23565 D20 -0.98336 -0.00002 0.00000 0.06282 0.06318 -0.92018 D21 -2.99965 0.00001 0.00000 0.06546 0.06570 -2.93395 D22 1.59994 0.00003 0.00000 0.07480 0.07460 1.67454 D23 -0.56112 -0.00002 0.00000 0.07988 0.07983 -0.48129 D24 -2.57741 0.00000 0.00000 0.08252 0.08235 -2.49506 D25 -0.95511 0.00005 0.00000 0.05752 0.05743 -0.89767 D26 0.98914 -0.00001 0.00000 0.06802 0.06786 1.05699 D27 1.17062 -0.00002 0.00000 0.06021 0.06031 1.23092 D28 3.11486 -0.00008 0.00000 0.07071 0.07073 -3.09760 D29 -3.06316 0.00000 0.00000 0.05338 0.05323 -3.00993 D30 -1.11892 -0.00006 0.00000 0.06389 0.06366 -1.05526 D31 2.42399 0.00012 0.00000 -0.01769 -0.01841 2.40558 D32 -1.74977 0.00004 0.00000 -0.02854 -0.02875 -1.77852 D33 0.30971 0.00005 0.00000 -0.04103 -0.04150 0.26822 D34 2.95183 0.00004 0.00000 -0.01133 -0.01154 2.94030 D35 -0.02174 0.00005 0.00000 0.00606 0.00618 -0.01556 D36 -0.58651 0.00008 0.00000 -0.01562 -0.01533 -0.60184 D37 2.72310 0.00009 0.00000 0.00178 0.00239 2.72549 D38 1.14938 0.00000 0.00000 -0.01562 -0.01629 1.13309 D39 -1.82419 0.00001 0.00000 0.00177 0.00142 -1.82277 D40 1.20672 0.00003 0.00000 -0.05123 -0.05196 1.15476 D41 -1.76685 0.00004 0.00000 -0.03383 -0.03425 -1.80110 D42 2.70349 0.00001 0.00000 0.06365 0.06326 2.76676 D43 -1.56327 -0.00001 0.00000 0.06347 0.06328 -1.49999 D44 0.54389 -0.00001 0.00000 0.06482 0.06468 0.60857 D45 -0.82053 0.00004 0.00000 0.05669 0.05669 -0.76384 D46 1.19589 0.00002 0.00000 0.05652 0.05671 1.25260 D47 -2.98013 0.00002 0.00000 0.05786 0.05811 -2.92202 D48 0.94890 0.00000 0.00000 0.05920 0.05879 1.00769 D49 2.96532 -0.00002 0.00000 0.05903 0.05881 3.02413 D50 -1.21070 -0.00001 0.00000 0.06037 0.06021 -1.15049 D51 0.52040 0.00003 0.00000 0.07104 0.07113 0.59153 D52 2.53682 0.00001 0.00000 0.07087 0.07115 2.60796 D53 -1.63920 0.00001 0.00000 0.07221 0.07255 -1.56666 D54 -1.01849 -0.00001 0.00000 0.06763 0.06759 -0.95090 D55 0.92961 -0.00007 0.00000 0.06533 0.06530 0.99491 D56 -3.14122 0.00002 0.00000 0.07074 0.07058 -3.07064 D57 -1.19312 -0.00005 0.00000 0.06844 0.06829 -1.12483 D58 1.09363 0.00002 0.00000 0.06179 0.06169 1.15532 D59 3.04172 -0.00005 0.00000 0.05948 0.05941 3.10113 D60 0.02530 -0.00004 0.00000 -0.08060 -0.08077 -0.05546 D61 2.18844 -0.00005 0.00000 -0.08263 -0.08379 2.10465 D62 -2.06401 0.00000 0.00000 -0.08748 -0.08777 -2.15178 D63 -2.13573 -0.00002 0.00000 -0.07997 -0.07964 -2.21537 D64 0.02741 -0.00002 0.00000 -0.08199 -0.08266 -0.05525 D65 2.05815 0.00002 0.00000 -0.08685 -0.08664 1.97150 D66 2.11677 -0.00002 0.00000 -0.07956 -0.07945 2.03732 D67 -2.00328 -0.00002 0.00000 -0.08159 -0.08247 -2.08575 D68 0.02746 0.00002 0.00000 -0.08644 -0.08646 -0.05900 D69 0.61099 0.00003 0.00000 -0.08758 -0.08785 0.52314 D70 -1.58638 0.00005 0.00000 -0.08915 -0.08862 -1.67500 D71 2.63761 0.00001 0.00000 -0.08792 -0.08809 2.54952 D72 -0.41945 -0.00001 0.00000 0.05321 0.05451 -0.36494 D73 0.31986 0.00016 0.00000 0.12339 0.12219 0.44206 D74 1.94146 0.00007 0.00000 0.00961 0.00900 1.95046 D75 -0.01010 0.00002 0.00000 0.00124 0.00133 -0.00877 D76 -2.69682 -0.00005 0.00000 0.03085 0.03030 -2.66652 D77 -1.21350 0.00012 0.00000 0.00261 0.00224 -1.21126 D78 3.11812 0.00007 0.00000 -0.00576 -0.00543 3.11269 D79 0.43140 0.00000 0.00000 0.02385 0.02354 0.45494 D80 0.01252 -0.00003 0.00000 0.01474 0.01443 0.02696 D81 -3.11849 -0.00007 0.00000 0.02036 0.01990 -3.09859 D82 0.01730 -0.00005 0.00000 -0.07718 -0.07714 -0.05984 D83 -1.84866 -0.00008 0.00000 -0.06039 -0.06097 -1.90963 D84 1.79052 -0.00018 0.00000 -0.07687 -0.07753 1.71299 D85 1.86964 0.00004 0.00000 -0.03255 -0.03183 1.83781 D86 0.00368 0.00000 0.00000 -0.01576 -0.01566 -0.01198 D87 -2.64033 -0.00009 0.00000 -0.03224 -0.03222 -2.67255 D88 -1.75792 0.00001 0.00000 -0.06760 -0.06637 -1.82428 D89 2.65931 -0.00003 0.00000 -0.05081 -0.05020 2.60911 D90 0.01530 -0.00012 0.00000 -0.06729 -0.06676 -0.05145 D91 -2.41061 -0.00012 0.00000 -0.11457 -0.11346 -2.52408 D92 1.27718 -0.00009 0.00000 -0.07702 -0.07653 1.20066 D93 -1.95177 -0.00001 0.00000 0.02224 0.02315 -1.92862 D94 1.19911 0.00002 0.00000 0.02732 0.02808 1.22720 D95 0.00388 -0.00003 0.00000 0.02538 0.02509 0.02897 D96 -3.12842 0.00000 0.00000 0.03045 0.03002 -3.09840 D97 2.68177 0.00009 0.00000 0.04027 0.04046 2.72223 D98 -0.45053 0.00011 0.00000 0.04535 0.04540 -0.40513 D99 -0.01022 0.00004 0.00000 -0.02456 -0.02419 -0.03441 D100 3.12401 0.00002 0.00000 -0.02857 -0.02809 3.09592 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.198445 0.001800 NO RMS Displacement 0.048872 0.001200 NO Predicted change in Energy=-4.799843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075980 -1.555982 -0.030857 2 6 0 -1.791131 -1.772432 0.467970 3 6 0 -2.744589 0.769041 0.433603 4 6 0 -3.565780 -0.247729 -0.052367 5 1 0 -3.630732 -2.347650 -0.556304 6 1 0 -4.494690 -0.027775 -0.599077 7 1 0 -3.017496 1.822036 0.257863 8 1 0 -1.312611 -2.759376 0.358637 9 6 0 -1.831718 0.495533 1.577725 10 1 0 -0.995329 1.243943 1.592418 11 1 0 -2.417257 0.655650 2.526298 12 6 0 -1.265470 -0.916070 1.571976 13 1 0 -0.144416 -0.872400 1.525406 14 1 0 -1.522264 -1.422624 2.544141 15 6 0 -1.319049 -1.366945 -2.316780 16 6 0 -0.747218 -0.739978 -1.090539 17 6 0 -1.192417 0.599146 -1.072394 18 6 0 -2.021540 0.802197 -2.291121 19 8 0 -2.097195 -0.414286 -3.001512 20 1 0 0.192376 -1.111310 -0.670602 21 1 0 -0.684511 1.442303 -0.598765 22 8 0 -1.238877 -2.471948 -2.828516 23 8 0 -2.607981 1.753933 -2.784978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395176 0.000000 3 C 2.394008 2.714654 0.000000 4 C 1.397102 2.396842 1.394397 0.000000 5 H 1.100265 2.182692 3.388056 2.160518 0.000000 6 H 2.161256 3.389934 2.182704 1.100066 2.475898 7 H 3.390838 3.803724 1.101890 2.163512 4.292459 8 H 2.170100 1.102268 3.808662 3.399127 2.525929 9 C 2.888673 2.525246 1.489011 2.493313 3.984246 10 H 3.847559 3.316052 2.151347 3.396707 4.945896 11 H 3.444455 3.244122 2.121174 2.963902 4.471551 12 C 2.501301 1.492817 2.514615 2.894235 3.489048 13 H 3.388703 2.154043 3.263015 3.819073 4.320218 14 H 3.010387 2.122532 3.279001 3.506878 3.861873 15 C 2.889288 2.853438 3.762871 3.380534 3.066747 16 C 2.685502 2.141183 2.930808 3.043748 3.344348 17 C 3.045848 2.890599 2.169361 2.718549 3.859448 18 C 3.432440 3.780792 2.819223 2.915312 3.939623 19 O 3.329607 3.738387 3.690446 3.298778 3.474000 20 H 3.359934 2.380699 3.657971 3.905346 4.019671 21 H 3.877029 3.563292 2.400622 3.384741 4.800600 22 O 3.469991 3.414839 4.838656 4.250721 3.301419 23 O 4.331252 4.866638 3.368670 3.520113 4.778702 6 7 8 9 10 6 H 0.000000 7 H 2.517588 0.000000 8 H 4.301684 4.889389 0.000000 9 C 3.479043 2.215336 3.514268 0.000000 10 H 4.320352 2.490861 4.201125 1.122444 0.000000 11 H 3.814547 2.620409 4.193018 1.126181 1.800027 12 C 3.991291 3.506239 2.207304 1.520952 2.176937 13 H 4.914439 4.137782 2.507332 2.172779 2.281984 14 H 4.545409 4.241533 2.570465 2.170034 2.879934 15 C 3.850789 4.436564 3.016083 4.347277 4.712044 16 C 3.846078 3.679166 2.549068 3.134048 3.346006 17 C 3.394418 2.568259 3.652666 2.728108 2.748787 18 C 3.109396 2.920499 4.495398 3.885620 4.041054 19 O 3.416002 4.058523 4.172004 4.676286 5.006797 20 H 4.811211 4.446329 2.457730 3.425475 3.475503 21 H 4.083944 2.514125 4.354910 2.636203 2.221989 22 O 4.641626 5.579204 3.200937 5.345312 5.780296 23 O 3.392981 3.071029 5.650686 4.606444 4.692796 11 12 13 14 15 11 H 0.000000 12 C 2.169712 0.000000 13 H 2.915909 1.122871 0.000000 14 H 2.262863 1.125898 1.799732 0.000000 15 C 5.362122 3.915172 4.048053 4.865485 0.000000 16 C 4.221174 2.718194 2.687764 3.778571 1.491222 17 C 3.801843 3.048591 3.164225 4.156402 2.330246 18 C 4.835865 4.295067 4.570968 5.345920 2.280204 19 O 5.639493 4.675504 4.951384 5.665824 1.407810 20 H 4.489154 2.681900 2.234493 3.656704 2.249367 21 H 3.658859 3.257538 3.187735 4.334454 3.353519 22 O 6.312249 4.667525 4.765820 5.481500 1.220383 23 O 5.426993 5.283399 5.616600 6.298318 3.408875 16 17 18 19 20 16 C 0.000000 17 C 1.411306 0.000000 18 C 2.333151 1.487941 0.000000 19 O 2.362272 2.359484 1.410748 0.000000 20 H 1.094108 2.237130 3.344999 3.340826 0.000000 21 H 2.237884 1.092340 2.249767 3.348998 2.700932 22 O 2.502402 3.538043 3.409015 2.236204 2.925135 23 O 3.543042 2.504056 1.222133 2.238070 4.530144 21 22 23 21 H 0.000000 22 O 4.538775 0.000000 23 O 2.928545 4.442342 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862627 -0.762732 1.409951 2 6 0 1.315820 -1.373400 0.240243 3 6 0 1.297632 1.338998 0.349396 4 6 0 0.849412 0.633210 1.465328 5 1 0 0.363586 -1.338147 2.203952 6 1 0 0.335358 1.135804 2.297970 7 1 0 1.124252 2.425236 0.284699 8 1 0 1.196339 -2.460118 0.099666 9 6 0 2.409662 0.787902 -0.473305 10 1 0 2.388345 1.236216 -1.502110 11 1 0 3.377767 1.119301 -0.002953 12 6 0 2.393606 -0.730026 -0.567810 13 1 0 2.305849 -1.039889 -1.643506 14 1 0 3.378180 -1.134858 -0.201243 15 6 0 -1.487196 -1.123920 -0.231955 16 6 0 -0.287263 -0.713394 -1.016412 17 6 0 -0.262704 0.697697 -1.014500 18 6 0 -1.451826 1.155964 -0.246418 19 8 0 -2.150048 0.027759 0.233009 20 1 0 0.100826 -1.362513 -1.807047 21 1 0 0.185886 1.336926 -1.778279 22 8 0 -1.993404 -2.196023 0.057324 23 8 0 -1.930923 2.245795 0.029884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577268 0.8552715 0.6491141 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 468.4386833081 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011873 -0.000556 0.002362 Ang= -1.39 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) = -0.512458048788E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 6 -0.000276994 0.001542368 -0.000004722 2 6 -0.000049319 0.001216793 -0.000493244 3 6 -0.001127918 -0.000285520 -0.002244252 4 6 0.002025946 -0.001840249 -0.000707246 5 1 0.000940520 -0.001679700 0.000947024 6 1 -0.000329502 0.001803405 0.000643203 7 1 0.000342854 0.000442619 0.000339139 8 1 -0.000340292 -0.000184529 -0.000615162 9 6 -0.000167837 0.000710751 0.000250650 10 1 0.000065242 0.000043775 0.000000945 11 1 -0.000174264 0.000004923 -0.000044839 12 6 0.000420705 -0.001827311 0.000386607 13 1 0.000011411 -0.000558955 -0.000238165 14 1 -0.000253607 0.000149902 0.000079647 15 6 0.000761003 0.000456776 0.000872197 16 6 -0.000758693 0.000783556 0.000957211 17 6 -0.001548869 0.000088758 0.000550348 18 6 -0.001162875 0.000974512 -0.000879814 19 8 0.000334458 0.001059286 -0.000245082 20 1 -0.000143270 0.000388671 -0.000295036 21 1 0.000760182 0.000045288 -0.000475143 22 8 -0.000655879 -0.000216110 -0.000237747 23 8 0.001326999 -0.003119007 0.001453481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119007 RMS 0.000921513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653031 RMS 0.000481752 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 9 10 12 22 26 27 28 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 --- -0.07270 0.00094 0.00135 0.00603 0.00700 Eigenvalues --- 0.00790 0.00929 0.01105 0.01274 0.01472 Eigenvalues --- 0.01663 0.01753 0.01967 0.02218 0.02274 Eigenvalues --- 0.02647 0.02959 0.03071 0.03101 0.03349 Eigenvalues --- 0.03425 0.03660 0.03706 0.03870 0.04411 Eigenvalues --- 0.04695 0.05063 0.05226 0.05495 0.06770 Eigenvalues --- 0.07144 0.07547 0.08283 0.10310 0.10603 Eigenvalues --- 0.11708 0.12542 0.14093 0.14581 0.20451 Eigenvalues --- 0.25499 0.27434 0.28287 0.30525 0.30962 Eigenvalues --- 0.31560 0.31864 0.32223 0.32335 0.32465 Eigenvalues --- 0.32769 0.33828 0.36148 0.36764 0.38113 Eigenvalues --- 0.42660 0.46724 0.48359 0.52342 0.55249 Eigenvalues --- 0.74814 0.92640 1.09629 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.53198 0.48933 0.18753 0.17714 -0.17578 D87 D98 D97 D88 R23 1 -0.15807 0.15632 0.15354 0.15200 -0.14697 RFO step: Lambda0=2.704566308D-05 Lambda=-4.92444921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02352095 RMS(Int)= 0.00043191 Iteration 2 RMS(Cart)= 0.00049501 RMS(Int)= 0.00012016 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00110 0.00000 -0.00324 -0.00321 2.63329 R2 2.64014 -0.00002 0.00000 -0.00055 -0.00042 2.63972 R3 2.07920 0.00028 0.00000 0.00090 0.00090 2.08010 R4 2.08298 0.00008 0.00000 0.00042 0.00042 2.08340 R5 2.82102 -0.00059 0.00000 -0.00387 -0.00408 2.81694 R6 4.04625 -0.00053 0.00000 0.03023 0.03017 4.07642 R7 4.49887 -0.00030 0.00000 0.02649 0.02636 4.52523 R8 2.63503 -0.00084 0.00000 -0.00353 -0.00343 2.63160 R9 2.08227 0.00028 0.00000 0.00085 0.00085 2.08312 R10 2.81382 0.00036 0.00000 0.00371 0.00369 2.81752 R11 4.09950 -0.00104 0.00000 -0.00282 -0.00290 4.09660 R12 4.53652 -0.00003 0.00000 0.00475 0.00475 4.54127 R13 2.07882 0.00032 0.00000 0.00122 0.00122 2.08005 R14 2.12111 0.00008 0.00000 -0.00017 -0.00017 2.12094 R15 2.12817 0.00005 0.00000 -0.00005 -0.00005 2.12812 R16 2.87418 0.00085 0.00000 0.00414 0.00413 2.87831 R17 2.12192 0.00001 0.00000 -0.00069 -0.00060 2.12132 R18 2.12764 0.00006 0.00000 0.00040 0.00040 2.12804 R19 4.22258 -0.00009 0.00000 0.02418 0.02444 4.24702 R20 2.81800 -0.00038 0.00000 -0.00245 -0.00243 2.81557 R21 2.66038 -0.00024 0.00000 0.00117 0.00118 2.66156 R22 2.30619 0.00025 0.00000 0.00007 0.00007 2.30626 R23 2.66698 -0.00061 0.00000 -0.00505 -0.00517 2.66181 R24 2.06757 -0.00005 0.00000 -0.00217 -0.00213 2.06544 R25 2.81180 -0.00073 0.00000 0.00115 0.00112 2.81292 R26 2.06422 0.00019 0.00000 0.00064 0.00067 2.06489 R27 2.66593 -0.00124 0.00000 -0.00305 -0.00306 2.66286 R28 2.30950 -0.00365 0.00000 -0.00309 -0.00309 2.30641 A1 2.06422 0.00000 0.00000 -0.00059 -0.00073 2.06349 A2 2.12169 -0.00197 0.00000 -0.01861 -0.01860 2.10308 A3 2.08249 0.00195 0.00000 0.02148 0.02153 2.10401 A4 2.09814 -0.00044 0.00000 -0.00632 -0.00632 2.09182 A5 2.09405 0.00035 0.00000 0.00075 0.00077 2.09482 A6 1.68498 -0.00011 0.00000 -0.00055 -0.00044 1.68454 A7 2.15700 -0.00011 0.00000 -0.00239 -0.00236 2.15464 A8 2.01986 0.00005 0.00000 0.00889 0.00885 2.02872 A9 1.71923 0.00008 0.00000 -0.00732 -0.00730 1.71193 A10 1.40961 0.00011 0.00000 0.00626 0.00638 1.41599 A11 1.66093 0.00014 0.00000 -0.00031 -0.00053 1.66040 A12 1.47164 0.00011 0.00000 -0.00857 -0.00877 1.46287 A13 2.08907 0.00036 0.00000 0.00702 0.00702 2.09609 A14 2.08852 -0.00015 0.00000 0.00240 0.00238 2.09090 A15 1.69343 -0.00008 0.00000 -0.00284 -0.00270 1.69072 A16 2.16519 -0.00002 0.00000 -0.00379 -0.00387 2.16132 A17 2.03747 -0.00023 0.00000 -0.00793 -0.00788 2.02960 A18 1.71260 0.00003 0.00000 -0.00274 -0.00274 1.70986 A19 1.44642 -0.00009 0.00000 -0.01554 -0.01543 1.43098 A20 1.65126 0.00011 0.00000 0.00164 0.00141 1.65267 A21 1.42614 0.00008 0.00000 0.01240 0.01229 1.43843 A22 2.06120 0.00018 0.00000 0.00217 0.00209 2.06329 A23 2.08394 0.00178 0.00000 0.02156 0.02157 2.10551 A24 2.12316 -0.00193 0.00000 -0.02119 -0.02123 2.10193 A25 1.92241 0.00001 0.00000 -0.00049 -0.00049 1.92192 A26 1.87793 0.00000 0.00000 -0.00311 -0.00291 1.87501 A27 1.97776 -0.00017 0.00000 0.00430 0.00398 1.98174 A28 1.85626 0.00001 0.00000 0.00158 0.00152 1.85778 A29 1.91927 0.00007 0.00000 -0.00042 -0.00026 1.91901 A30 1.90573 0.00009 0.00000 -0.00209 -0.00205 1.90368 A31 1.98680 -0.00032 0.00000 -0.00485 -0.00497 1.98183 A32 1.92111 0.00006 0.00000 0.00142 0.00116 1.92227 A33 1.87566 0.00006 0.00000 -0.00041 -0.00033 1.87533 A34 1.91321 0.00009 0.00000 0.00497 0.00523 1.91843 A35 1.90645 0.00009 0.00000 -0.00275 -0.00279 1.90366 A36 1.85565 0.00005 0.00000 0.00189 0.00196 1.85761 A37 1.75899 -0.00011 0.00000 -0.01310 -0.01363 1.74536 A38 1.90435 0.00007 0.00000 -0.00095 -0.00100 1.90335 A39 2.34663 0.00055 0.00000 0.00508 0.00508 2.35171 A40 2.03206 -0.00061 0.00000 -0.00396 -0.00396 2.02810 A41 1.78119 -0.00021 0.00000 -0.02539 -0.02519 1.75600 A42 1.86960 0.00013 0.00000 0.00666 0.00646 1.87606 A43 1.86350 -0.00011 0.00000 0.00271 0.00267 1.86617 A44 2.09697 -0.00014 0.00000 0.00134 0.00136 2.09833 A45 2.19938 0.00023 0.00000 0.00452 0.00442 2.20380 A46 1.88487 0.00002 0.00000 -0.00589 -0.00618 1.87870 A47 1.73070 -0.00030 0.00000 0.00365 0.00384 1.73454 A48 1.86997 -0.00017 0.00000 -0.00164 -0.00163 1.86834 A49 2.20347 -0.00011 0.00000 -0.00053 -0.00043 2.20304 A50 2.10470 0.00019 0.00000 0.00156 0.00147 2.10617 A51 1.90145 0.00053 0.00000 0.00147 0.00136 1.90281 A52 2.35271 0.00009 0.00000 0.00014 0.00019 2.35290 A53 2.02895 -0.00062 0.00000 -0.00157 -0.00152 2.02743 A54 1.88489 -0.00031 0.00000 -0.00073 -0.00084 1.88404 A55 0.96927 -0.00006 0.00000 -0.00666 -0.00675 0.96252 A56 1.78389 -0.00007 0.00000 0.02278 0.02232 1.80621 D1 -2.97672 0.00031 0.00000 0.01828 0.01827 -2.95845 D2 0.57785 0.00040 0.00000 0.00706 0.00701 0.58487 D3 -1.16454 0.00023 0.00000 0.00759 0.00774 -1.15680 D4 -1.24139 0.00004 0.00000 0.02045 0.02061 -1.22078 D5 -0.02044 0.00047 0.00000 0.03475 0.03463 0.01419 D6 -2.74905 0.00056 0.00000 0.02352 0.02337 -2.72568 D7 1.79175 0.00039 0.00000 0.02406 0.02410 1.81584 D8 1.71489 0.00020 0.00000 0.03692 0.03697 1.75186 D9 -0.00613 -0.00012 0.00000 0.00464 0.00465 -0.00148 D10 2.95402 -0.00018 0.00000 0.01767 0.01792 2.97195 D11 -2.96668 0.00015 0.00000 -0.00714 -0.00735 -2.97403 D12 -0.00653 0.00009 0.00000 0.00589 0.00593 -0.00060 D13 -0.52042 -0.00016 0.00000 -0.02869 -0.02863 -0.54904 D14 -2.67624 -0.00008 0.00000 -0.03278 -0.03276 -2.70900 D15 1.59317 -0.00020 0.00000 -0.03554 -0.03550 1.55767 D16 3.01637 0.00004 0.00000 -0.03606 -0.03611 2.98027 D17 0.86055 0.00012 0.00000 -0.04014 -0.04024 0.82031 D18 -1.15323 0.00000 0.00000 -0.04290 -0.04298 -1.19620 D19 1.23565 -0.00013 0.00000 -0.02938 -0.02931 1.20634 D20 -0.92018 -0.00005 0.00000 -0.03346 -0.03344 -0.95361 D21 -2.93395 -0.00018 0.00000 -0.03622 -0.03618 -2.97013 D22 1.67454 -0.00012 0.00000 -0.03679 -0.03679 1.63775 D23 -0.48129 -0.00004 0.00000 -0.04088 -0.04092 -0.52220 D24 -2.49506 -0.00017 0.00000 -0.04364 -0.04366 -2.53872 D25 -0.89767 0.00020 0.00000 -0.02330 -0.02332 -0.92099 D26 1.05699 0.00003 0.00000 -0.02857 -0.02866 1.02833 D27 1.23092 -0.00027 0.00000 -0.03167 -0.03162 1.19931 D28 -3.09760 -0.00043 0.00000 -0.03693 -0.03695 -3.13455 D29 -3.00993 -0.00017 0.00000 -0.02391 -0.02393 -3.03386 D30 -1.05526 -0.00033 0.00000 -0.02918 -0.02927 -1.08453 D31 2.40558 0.00051 0.00000 0.01496 0.01478 2.42036 D32 -1.77852 0.00002 0.00000 0.01101 0.01091 -1.76761 D33 0.26822 0.00003 0.00000 0.02096 0.02082 0.28904 D34 2.94030 0.00017 0.00000 0.00795 0.00786 2.94816 D35 -0.01556 -0.00018 0.00000 -0.01013 -0.01006 -0.02563 D36 -0.60184 0.00004 0.00000 0.01033 0.01039 -0.59145 D37 2.72549 -0.00031 0.00000 -0.00775 -0.00754 2.71795 D38 1.13309 0.00009 0.00000 0.01108 0.01094 1.14403 D39 -1.82277 -0.00026 0.00000 -0.00700 -0.00699 -1.82975 D40 1.15476 0.00001 0.00000 0.02691 0.02674 1.18151 D41 -1.80110 -0.00033 0.00000 0.00883 0.00882 -1.79228 D42 2.76676 -0.00004 0.00000 -0.03038 -0.03047 2.73628 D43 -1.49999 -0.00003 0.00000 -0.03051 -0.03055 -1.53054 D44 0.60857 -0.00002 0.00000 -0.03259 -0.03266 0.57592 D45 -0.76384 -0.00003 0.00000 -0.02480 -0.02480 -0.78864 D46 1.25260 -0.00002 0.00000 -0.02492 -0.02488 1.22772 D47 -2.92202 -0.00001 0.00000 -0.02701 -0.02698 -2.94901 D48 1.00769 0.00001 0.00000 -0.02850 -0.02861 0.97908 D49 3.02413 0.00003 0.00000 -0.02862 -0.02869 2.99544 D50 -1.15049 0.00003 0.00000 -0.03071 -0.03080 -1.18128 D51 0.59153 -0.00003 0.00000 -0.03381 -0.03382 0.55770 D52 2.60796 -0.00002 0.00000 -0.03393 -0.03390 2.57406 D53 -1.56666 -0.00001 0.00000 -0.03601 -0.03600 -1.60266 D54 -0.95090 0.00020 0.00000 -0.02937 -0.02937 -0.98027 D55 0.99491 -0.00010 0.00000 -0.03143 -0.03144 0.96347 D56 -3.07064 -0.00016 0.00000 -0.03532 -0.03535 -3.10599 D57 -1.12483 -0.00046 0.00000 -0.03738 -0.03743 -1.16225 D58 1.15532 0.00005 0.00000 -0.02708 -0.02712 1.12820 D59 3.10113 -0.00025 0.00000 -0.02914 -0.02920 3.07194 D60 -0.05546 -0.00006 0.00000 0.03826 0.03822 -0.01725 D61 2.10465 -0.00016 0.00000 0.04043 0.04014 2.14480 D62 -2.15178 0.00001 0.00000 0.04394 0.04386 -2.10792 D63 -2.21537 -0.00001 0.00000 0.03610 0.03617 -2.17919 D64 -0.05525 -0.00010 0.00000 0.03828 0.03810 -0.01715 D65 1.97150 0.00006 0.00000 0.04178 0.04181 2.01331 D66 2.03732 -0.00011 0.00000 0.03565 0.03567 2.07299 D67 -2.08575 -0.00020 0.00000 0.03783 0.03760 -2.04816 D68 -0.05900 -0.00004 0.00000 0.04133 0.04131 -0.01769 D69 0.52314 0.00001 0.00000 0.04331 0.04317 0.56631 D70 -1.67500 0.00032 0.00000 0.04497 0.04499 -1.63002 D71 2.54952 0.00014 0.00000 0.04459 0.04445 2.59396 D72 -0.36494 0.00004 0.00000 -0.02746 -0.02713 -0.39207 D73 0.44206 -0.00014 0.00000 -0.05517 -0.05538 0.38667 D74 1.95046 0.00004 0.00000 0.00493 0.00483 1.95529 D75 -0.00877 0.00003 0.00000 0.00711 0.00712 -0.00165 D76 -2.66652 0.00000 0.00000 -0.00966 -0.00969 -2.67622 D77 -1.21126 0.00020 0.00000 0.01550 0.01544 -1.19582 D78 3.11269 0.00019 0.00000 0.01769 0.01773 3.13043 D79 0.45494 0.00016 0.00000 0.00091 0.00092 0.45586 D80 0.02696 -0.00015 0.00000 -0.01913 -0.01917 0.00779 D81 -3.09859 -0.00029 0.00000 -0.02767 -0.02768 -3.12627 D82 -0.05984 -0.00007 0.00000 0.03282 0.03284 -0.02700 D83 -1.90963 0.00033 0.00000 0.03183 0.03174 -1.87788 D84 1.71299 0.00047 0.00000 0.03275 0.03264 1.74562 D85 1.83781 -0.00030 0.00000 0.00814 0.00826 1.84607 D86 -0.01198 0.00010 0.00000 0.00715 0.00717 -0.00481 D87 -2.67255 0.00024 0.00000 0.00807 0.00806 -2.66449 D88 -1.82428 -0.00041 0.00000 0.02501 0.02525 -1.79903 D89 2.60911 -0.00001 0.00000 0.02402 0.02416 2.63327 D90 -0.05145 0.00013 0.00000 0.02493 0.02505 -0.02641 D91 -2.52408 0.00033 0.00000 0.05805 0.05823 -2.46584 D92 1.20066 0.00042 0.00000 0.03862 0.03870 1.23935 D93 -1.92862 -0.00003 0.00000 -0.01367 -0.01350 -1.94212 D94 1.22720 0.00000 0.00000 -0.01749 -0.01733 1.20986 D95 0.02897 -0.00018 0.00000 -0.01912 -0.01919 0.00978 D96 -3.09840 -0.00015 0.00000 -0.02294 -0.02302 -3.12142 D97 2.72223 -0.00040 0.00000 -0.02059 -0.02058 2.70165 D98 -0.40513 -0.00037 0.00000 -0.02441 -0.02441 -0.42955 D99 -0.03441 0.00020 0.00000 0.02355 0.02362 -0.01079 D100 3.09592 0.00018 0.00000 0.02658 0.02666 3.12258 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.106563 0.001800 NO RMS Displacement 0.023511 0.001200 NO Predicted change in Energy=-2.554533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077191 -1.549211 -0.042399 2 6 0 -1.797378 -1.774540 0.460680 3 6 0 -2.738223 0.771522 0.436552 4 6 0 -3.560711 -0.238750 -0.055533 5 1 0 -3.622899 -2.352171 -0.561139 6 1 0 -4.493278 0.009768 -0.584804 7 1 0 -3.005626 1.828953 0.276904 8 1 0 -1.320921 -2.759779 0.327372 9 6 0 -1.815272 0.488094 1.572688 10 1 0 -0.963582 1.219051 1.569757 11 1 0 -2.387580 0.669296 2.525502 12 6 0 -1.277208 -0.936826 1.578592 13 1 0 -0.154898 -0.921895 1.560525 14 1 0 -1.573667 -1.438104 2.542416 15 6 0 -1.296824 -1.364727 -2.303088 16 6 0 -0.735241 -0.711902 -1.087210 17 6 0 -1.200494 0.617607 -1.083699 18 6 0 -2.042835 0.788395 -2.299030 19 8 0 -2.084196 -0.430862 -3.004254 20 1 0 0.201842 -1.070144 -0.653447 21 1 0 -0.701141 1.475277 -0.626505 22 8 0 -1.214181 -2.478005 -2.796249 23 8 0 -2.664371 1.716230 -2.791406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393478 0.000000 3 C 2.393762 2.714443 0.000000 4 C 1.396880 2.394676 1.392581 0.000000 5 H 1.100742 2.170323 3.396394 2.173949 0.000000 6 H 2.174839 3.397745 2.168791 1.100714 2.517315 7 H 3.393976 3.805102 1.102340 2.166571 4.308728 8 H 2.164876 1.102487 3.806672 3.393945 2.500940 9 C 2.889906 2.521189 1.490965 2.495188 3.985955 10 H 3.837924 3.299523 2.152623 3.392908 4.936224 11 H 3.462867 3.253330 2.120640 2.976999 4.492507 12 C 2.498513 1.490660 2.521364 2.893452 3.476193 13 H 3.391561 2.152766 3.287027 3.831174 4.309777 14 H 2.992356 2.120579 3.267002 3.483695 3.829742 15 C 2.883480 2.838471 3.761225 3.382974 3.069211 16 C 2.697674 2.157151 2.921358 3.044915 3.362410 17 C 3.049820 2.909252 2.167825 2.713135 3.867906 18 C 3.409792 3.774240 2.822633 2.896939 3.921737 19 O 3.318031 3.727399 3.703056 3.303326 3.468118 20 H 3.369709 2.394647 3.636457 3.899426 4.034942 21 H 3.890286 3.597919 2.403137 3.382461 4.815631 22 O 3.452124 3.382687 4.830438 4.246410 3.288386 23 O 4.288423 4.849043 3.364170 3.479996 4.737589 6 7 8 9 10 6 H 0.000000 7 H 2.503015 0.000000 8 H 4.308864 4.888480 0.000000 9 C 3.472072 2.212217 3.513385 0.000000 10 H 4.308509 2.492668 4.183575 1.122355 0.000000 11 H 3.813521 2.604415 4.210474 1.126154 1.800958 12 C 3.989917 3.511603 2.211475 1.523137 2.178587 13 H 4.928689 4.164312 2.501618 2.178316 2.288603 14 H 4.516632 4.225720 2.591742 2.170019 2.894605 15 C 3.880600 4.447016 2.977594 4.327051 4.667535 16 C 3.859541 3.670340 2.556924 3.111513 3.292444 17 C 3.385379 2.564586 3.662289 2.729674 2.731060 18 C 3.090226 2.940266 4.473107 3.890009 4.039525 19 O 3.442610 4.089229 4.135961 4.676024 4.989946 20 H 4.818203 4.422462 2.477030 3.384159 3.397243 21 H 4.065681 2.500377 4.385169 2.655611 2.226678 22 O 4.672471 5.586004 3.138120 5.314760 5.726520 23 O 3.335566 3.089285 5.618389 4.612440 4.707400 11 12 13 14 15 11 H 0.000000 12 C 2.170067 0.000000 13 H 2.906533 1.122555 0.000000 14 H 2.259175 1.126110 1.800968 0.000000 15 C 5.351848 3.905243 4.053098 4.853960 0.000000 16 C 4.205902 2.729619 2.718713 3.795327 1.489938 17 C 3.799760 3.083820 3.233460 4.184963 2.329342 18 C 4.838299 4.312601 4.624453 5.349487 2.278702 19 O 5.646290 4.680781 4.980012 5.660452 1.408436 20 H 4.453815 2.680926 2.247424 3.674421 2.248131 21 H 3.664537 3.318516 3.290580 4.392169 3.351327 22 O 6.293123 4.638798 4.746056 5.450869 1.220421 23 O 5.426066 5.297152 5.674193 6.291988 3.406015 16 17 18 19 20 16 C 0.000000 17 C 1.408568 0.000000 18 C 2.330065 1.488535 0.000000 19 O 2.360873 2.359820 1.409127 0.000000 20 H 1.092984 2.236105 3.346743 3.340800 0.000000 21 H 2.235434 1.092693 2.251509 3.346625 2.700977 22 O 2.503861 3.537772 3.406357 2.234052 2.928958 23 O 3.538595 2.503233 1.220499 2.234259 4.533203 21 22 23 21 H 0.000000 22 O 4.538661 0.000000 23 O 2.932427 4.437870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849291 -0.727461 1.421754 2 6 0 1.312245 -1.361741 0.270605 3 6 0 1.293938 1.352138 0.322821 4 6 0 0.839131 0.669137 1.447961 5 1 0 0.356705 -1.305621 2.218448 6 1 0 0.338362 1.211203 2.264641 7 1 0 1.132744 2.438940 0.233212 8 1 0 1.173075 -2.448652 0.149216 9 6 0 2.401875 0.779359 -0.494111 10 1 0 2.363753 1.189708 -1.538066 11 1 0 3.371145 1.137211 -0.046137 12 6 0 2.404147 -0.743255 -0.533941 13 1 0 2.349067 -1.098076 -1.597518 14 1 0 3.382087 -1.120649 -0.122443 15 6 0 -1.470384 -1.135141 -0.241783 16 6 0 -0.280112 -0.705027 -1.028019 17 6 0 -0.274426 0.703529 -1.025883 18 6 0 -1.463049 1.143547 -0.245308 19 8 0 -2.154476 0.006705 0.218544 20 1 0 0.126138 -1.352061 -1.809633 21 1 0 0.157634 1.348690 -1.794693 22 8 0 -1.954993 -2.212976 0.062935 23 8 0 -1.943861 2.224870 0.053320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583821 0.8581950 0.6509969 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 468.6463509596 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004438 0.000737 -0.003134 Ang= 0.63 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) = -0.514751055065E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 6 0.000080612 -0.000406524 0.000224612 2 6 -0.000064905 -0.000068408 -0.000125794 3 6 0.000970542 0.000052043 0.000774438 4 6 -0.000427909 0.000484920 -0.000288239 5 1 -0.000285920 0.000300349 -0.000029843 6 1 -0.000019108 -0.000600660 -0.000194889 7 1 -0.000070011 -0.000091021 0.000011426 8 1 0.000078568 0.000047904 0.000047709 9 6 -0.000044282 0.000034247 -0.000262130 10 1 0.000002298 -0.000015489 -0.000005292 11 1 -0.000003108 0.000025568 -0.000027646 12 6 -0.000148846 0.000092243 -0.000086829 13 1 -0.000100061 -0.000088717 -0.000155743 14 1 0.000010828 0.000029359 -0.000000092 15 6 -0.000063226 -0.000012714 0.000085983 16 6 0.000184298 0.000215467 -0.000179027 17 6 -0.000289440 -0.000145239 0.000214801 18 6 0.000068918 -0.000019956 -0.000019071 19 8 -0.000009096 0.000055428 -0.000029203 20 1 0.000025611 0.000178868 0.000368797 21 1 0.000121735 0.000014509 -0.000210727 22 8 0.000137915 -0.000363805 -0.000108708 23 8 -0.000155412 0.000281628 -0.000004532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970542 RMS 0.000235381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689826 RMS 0.000114073 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 9 10 12 22 23 25 26 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 --- -0.06747 0.00009 0.00253 0.00501 0.00644 Eigenvalues --- 0.00768 0.00959 0.01072 0.01230 0.01427 Eigenvalues --- 0.01658 0.01758 0.01934 0.02109 0.02271 Eigenvalues --- 0.02654 0.02961 0.03081 0.03106 0.03349 Eigenvalues --- 0.03422 0.03657 0.03709 0.03875 0.04426 Eigenvalues --- 0.04679 0.05063 0.05206 0.05510 0.06769 Eigenvalues --- 0.07151 0.07562 0.08507 0.10313 0.10608 Eigenvalues --- 0.11700 0.12533 0.14105 0.14597 0.20462 Eigenvalues --- 0.25530 0.27454 0.28298 0.30513 0.30950 Eigenvalues --- 0.31563 0.31865 0.32223 0.32341 0.32464 Eigenvalues --- 0.32770 0.33832 0.36158 0.36776 0.38115 Eigenvalues --- 0.42665 0.46701 0.48382 0.52386 0.55256 Eigenvalues --- 0.74856 0.92714 1.10448 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52390 0.49206 0.19207 0.18267 -0.16530 D88 D87 D98 D97 R23 1 0.15597 -0.15239 0.15222 0.14927 -0.14748 RFO step: Lambda0=1.460738145D-08 Lambda=-2.38431252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06446328 RMS(Int)= 0.00298576 Iteration 2 RMS(Cart)= 0.00352587 RMS(Int)= 0.00099887 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00099885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00004 0.00000 0.00372 0.00386 2.63716 R2 2.63972 -0.00006 0.00000 -0.00004 0.00100 2.64072 R3 2.08010 -0.00006 0.00000 -0.00088 -0.00088 2.07922 R4 2.08340 -0.00001 0.00000 -0.00097 -0.00097 2.08243 R5 2.81694 -0.00004 0.00000 0.00124 0.00008 2.81702 R6 4.07642 0.00003 0.00000 0.02263 0.02144 4.09787 R7 4.52523 0.00008 0.00000 0.01156 0.01038 4.53561 R8 2.63160 0.00051 0.00000 0.00783 0.00866 2.64026 R9 2.08312 -0.00007 0.00000 0.00028 0.00028 2.08340 R10 2.81752 -0.00038 0.00000 -0.00366 -0.00388 2.81363 R11 4.09660 -0.00003 0.00000 -0.03927 -0.03996 4.05664 R12 4.54127 0.00001 0.00000 -0.03404 -0.03359 4.50768 R13 2.08005 -0.00003 0.00000 -0.00016 -0.00016 2.07988 R14 2.12094 -0.00001 0.00000 0.00115 0.00115 2.12210 R15 2.12812 -0.00002 0.00000 -0.00070 -0.00070 2.12742 R16 2.87831 -0.00011 0.00000 -0.00134 -0.00241 2.87590 R17 2.12132 -0.00009 0.00000 -0.00136 -0.00066 2.12067 R18 2.12804 -0.00002 0.00000 0.00043 0.00043 2.12847 R19 4.24702 -0.00019 0.00000 -0.05841 -0.05656 4.19046 R20 2.81557 0.00009 0.00000 -0.00432 -0.00426 2.81131 R21 2.66156 0.00022 0.00000 0.00224 0.00211 2.66367 R22 2.30626 0.00039 0.00000 0.00092 0.00092 2.30718 R23 2.66181 -0.00007 0.00000 0.00248 0.00268 2.66449 R24 2.06544 0.00001 0.00000 -0.00070 0.00046 2.06590 R25 2.81292 0.00004 0.00000 0.00503 0.00507 2.81800 R26 2.06489 -0.00002 0.00000 0.00095 0.00143 2.06632 R27 2.66286 0.00017 0.00000 -0.00135 -0.00150 2.66137 R28 2.30641 0.00030 0.00000 0.00268 0.00268 2.30909 A1 2.06349 -0.00002 0.00000 -0.00229 -0.00364 2.05985 A2 2.10308 0.00043 0.00000 0.01604 0.01671 2.11980 A3 2.10401 -0.00041 0.00000 -0.01492 -0.01435 2.08966 A4 2.09182 0.00004 0.00000 0.00853 0.00820 2.10001 A5 2.09482 -0.00003 0.00000 -0.01439 -0.01390 2.08092 A6 1.68454 0.00007 0.00000 0.01593 0.01701 1.70155 A7 2.15464 0.00007 0.00000 0.02112 0.01958 2.17422 A8 2.02872 -0.00002 0.00000 0.00355 0.00373 2.03244 A9 1.71193 0.00000 0.00000 -0.00198 -0.00181 1.71012 A10 1.41599 0.00001 0.00000 0.03290 0.03355 1.44954 A11 1.66040 -0.00005 0.00000 -0.00891 -0.01114 1.64925 A12 1.46287 -0.00007 0.00000 -0.04603 -0.04723 1.41564 A13 2.09609 -0.00006 0.00000 -0.01145 -0.01137 2.08472 A14 2.09090 0.00004 0.00000 0.01051 0.01072 2.10162 A15 1.69072 -0.00002 0.00000 -0.00827 -0.00738 1.68334 A16 2.16132 -0.00003 0.00000 -0.00745 -0.00853 2.15279 A17 2.02960 0.00001 0.00000 -0.00177 -0.00184 2.02776 A18 1.70986 -0.00002 0.00000 0.01209 0.01242 1.72228 A19 1.43098 0.00001 0.00000 -0.01922 -0.01847 1.41251 A20 1.65267 0.00005 0.00000 0.00392 0.00210 1.65477 A21 1.43843 0.00004 0.00000 0.03317 0.03220 1.47063 A22 2.06329 -0.00010 0.00000 0.00195 0.00125 2.06454 A23 2.10551 -0.00058 0.00000 -0.02588 -0.02560 2.07991 A24 2.10193 0.00069 0.00000 0.02165 0.02192 2.12385 A25 1.92192 0.00002 0.00000 -0.00384 -0.00362 1.91830 A26 1.87501 -0.00002 0.00000 0.00467 0.00579 1.88081 A27 1.98174 -0.00002 0.00000 0.00219 -0.00007 1.98166 A28 1.85778 0.00000 0.00000 -0.00200 -0.00238 1.85540 A29 1.91901 0.00000 0.00000 -0.00280 -0.00222 1.91679 A30 1.90368 0.00002 0.00000 0.00177 0.00257 1.90625 A31 1.98183 0.00010 0.00000 0.00141 0.00022 1.98205 A32 1.92227 0.00000 0.00000 -0.00077 -0.00153 1.92074 A33 1.87533 -0.00002 0.00000 -0.00254 -0.00208 1.87325 A34 1.91843 -0.00009 0.00000 0.00081 0.00130 1.91973 A35 1.90366 0.00000 0.00000 -0.00124 -0.00077 1.90289 A36 1.85761 0.00000 0.00000 0.00231 0.00299 1.86060 A37 1.74536 0.00006 0.00000 -0.02910 -0.03336 1.71199 A38 1.90335 -0.00013 0.00000 -0.00112 -0.00102 1.90233 A39 2.35171 -0.00006 0.00000 -0.00045 -0.00051 2.35120 A40 2.02810 0.00019 0.00000 0.00159 0.00154 2.02964 A41 1.75600 -0.00006 0.00000 -0.03639 -0.03419 1.72181 A42 1.87606 0.00000 0.00000 0.01308 0.01068 1.88674 A43 1.86617 0.00009 0.00000 0.00385 0.00367 1.86984 A44 2.09833 0.00003 0.00000 0.01923 0.01827 2.11660 A45 2.20380 -0.00011 0.00000 -0.00962 -0.00836 2.19544 A46 1.87870 0.00000 0.00000 -0.00893 -0.01187 1.86683 A47 1.73454 0.00003 0.00000 0.05549 0.05771 1.79225 A48 1.86834 0.00007 0.00000 -0.00411 -0.00421 1.86413 A49 2.20304 -0.00007 0.00000 -0.00486 -0.00416 2.19888 A50 2.10617 -0.00003 0.00000 -0.01207 -0.01347 2.09271 A51 1.90281 -0.00008 0.00000 0.00067 0.00077 1.90358 A52 2.35290 -0.00010 0.00000 -0.00282 -0.00287 2.35003 A53 2.02743 0.00018 0.00000 0.00212 0.00208 2.02951 A54 1.88404 0.00006 0.00000 0.00075 0.00067 1.88472 A55 0.96252 -0.00002 0.00000 0.00435 0.00383 0.96636 A56 1.80621 -0.00001 0.00000 0.08402 0.07964 1.88585 D1 -2.95845 -0.00001 0.00000 0.01582 0.01610 -2.94235 D2 0.58487 0.00001 0.00000 0.02154 0.02080 0.60567 D3 -1.15680 0.00004 0.00000 0.02546 0.02676 -1.13004 D4 -1.22078 0.00008 0.00000 0.08256 0.08427 -1.13651 D5 0.01419 -0.00005 0.00000 0.00653 0.00627 0.02046 D6 -2.72568 -0.00002 0.00000 0.01225 0.01097 -2.71470 D7 1.81584 0.00000 0.00000 0.01617 0.01694 1.83278 D8 1.75186 0.00004 0.00000 0.07327 0.07444 1.82631 D9 -0.00148 -0.00005 0.00000 0.00963 0.00959 0.00811 D10 2.97195 0.00005 0.00000 -0.00344 -0.00361 2.96834 D11 -2.97403 -0.00010 0.00000 0.01581 0.01613 -2.95790 D12 -0.00060 0.00000 0.00000 0.00274 0.00294 0.00233 D13 -0.54904 -0.00008 0.00000 -0.08468 -0.08437 -0.63341 D14 -2.70900 -0.00004 0.00000 -0.08619 -0.08505 -2.79405 D15 1.55767 -0.00003 0.00000 -0.08711 -0.08664 1.47103 D16 2.98027 -0.00007 0.00000 -0.08046 -0.08105 2.89922 D17 0.82031 -0.00003 0.00000 -0.08197 -0.08173 0.73858 D18 -1.19620 -0.00002 0.00000 -0.08290 -0.08332 -1.27953 D19 1.20634 -0.00003 0.00000 -0.07426 -0.07387 1.13247 D20 -0.95361 0.00001 0.00000 -0.07577 -0.07455 -1.02817 D21 -2.97013 0.00001 0.00000 -0.07670 -0.07614 -3.04628 D22 1.63775 -0.00005 0.00000 -0.09264 -0.09309 1.54467 D23 -0.52220 -0.00001 0.00000 -0.09415 -0.09377 -0.61597 D24 -2.53872 0.00000 0.00000 -0.09507 -0.09536 -2.63408 D25 -0.92099 -0.00005 0.00000 -0.09048 -0.09018 -1.01118 D26 1.02833 0.00002 0.00000 -0.09702 -0.09695 0.93139 D27 1.19931 0.00001 0.00000 -0.07833 -0.07798 1.12132 D28 -3.13455 0.00008 0.00000 -0.08487 -0.08475 3.06389 D29 -3.03386 -0.00002 0.00000 -0.07688 -0.07674 -3.11060 D30 -1.08453 0.00005 0.00000 -0.08342 -0.08350 -1.16803 D31 2.42036 -0.00006 0.00000 0.00727 0.00565 2.42601 D32 -1.76761 0.00001 0.00000 0.04405 0.04419 -1.72342 D33 0.28904 0.00001 0.00000 0.05173 0.05130 0.34034 D34 2.94816 0.00001 0.00000 0.02606 0.02589 2.97405 D35 -0.02563 0.00003 0.00000 0.04386 0.04424 0.01861 D36 -0.59145 0.00000 0.00000 0.01798 0.01843 -0.57302 D37 2.71795 0.00003 0.00000 0.03577 0.03678 2.75473 D38 1.14403 0.00005 0.00000 0.01989 0.01872 1.16275 D39 -1.82975 0.00008 0.00000 0.03769 0.03706 -1.79269 D40 1.18151 0.00006 0.00000 0.06759 0.06634 1.24784 D41 -1.79228 0.00009 0.00000 0.08539 0.08469 -1.70759 D42 2.73628 0.00000 0.00000 -0.08562 -0.08618 2.65010 D43 -1.53054 0.00000 0.00000 -0.08741 -0.08768 -1.61823 D44 0.57592 0.00000 0.00000 -0.08059 -0.08045 0.49547 D45 -0.78864 -0.00002 0.00000 -0.09570 -0.09564 -0.88429 D46 1.22772 -0.00003 0.00000 -0.09749 -0.09715 1.13057 D47 -2.94901 -0.00003 0.00000 -0.09067 -0.08992 -3.03892 D48 0.97908 -0.00001 0.00000 -0.08032 -0.08086 0.89822 D49 2.99544 -0.00001 0.00000 -0.08211 -0.08236 2.91307 D50 -1.18128 -0.00001 0.00000 -0.07529 -0.07513 -1.25641 D51 0.55770 0.00000 0.00000 -0.09941 -0.09911 0.45860 D52 2.57406 0.00000 0.00000 -0.10120 -0.10061 2.47345 D53 -1.60266 0.00000 0.00000 -0.09438 -0.09338 -1.69604 D54 -0.98027 -0.00009 0.00000 -0.09412 -0.09369 -1.07396 D55 0.96347 0.00000 0.00000 -0.07876 -0.07843 0.88504 D56 -3.10599 -0.00002 0.00000 -0.08305 -0.08293 3.09426 D57 -1.16225 0.00007 0.00000 -0.06770 -0.06767 -1.22993 D58 1.12820 -0.00004 0.00000 -0.08403 -0.08359 1.04461 D59 3.07194 0.00005 0.00000 -0.06867 -0.06833 3.00361 D60 -0.01725 0.00003 0.00000 0.10649 0.10616 0.08892 D61 2.14480 0.00003 0.00000 0.10713 0.10531 2.25011 D62 -2.10792 -0.00001 0.00000 0.10967 0.10920 -1.99872 D63 -2.17919 0.00001 0.00000 0.11209 0.11265 -2.06654 D64 -0.01715 0.00002 0.00000 0.11273 0.11180 0.09464 D65 2.01331 -0.00002 0.00000 0.11526 0.11569 2.12900 D66 2.07299 0.00000 0.00000 0.11507 0.11529 2.18828 D67 -2.04816 0.00001 0.00000 0.11571 0.11443 -1.93372 D68 -0.01769 -0.00003 0.00000 0.11824 0.11833 0.10064 D69 0.56631 0.00005 0.00000 0.10794 0.10758 0.67390 D70 -1.63002 -0.00001 0.00000 0.10610 0.10747 -1.52255 D71 2.59396 0.00003 0.00000 0.10583 0.10600 2.69997 D72 -0.39207 -0.00002 0.00000 -0.06819 -0.06631 -0.45838 D73 0.38667 -0.00006 0.00000 -0.15773 -0.15935 0.22732 D74 1.95529 0.00000 0.00000 -0.01596 -0.01747 1.93782 D75 -0.00165 0.00000 0.00000 -0.01681 -0.01658 -0.01823 D76 -2.67622 0.00000 0.00000 -0.03852 -0.04006 -2.71627 D77 -1.19582 -0.00003 0.00000 -0.01376 -0.01463 -1.21045 D78 3.13043 -0.00003 0.00000 -0.01461 -0.01374 3.11668 D79 0.45586 -0.00003 0.00000 -0.03631 -0.03722 0.41864 D80 0.00779 0.00000 0.00000 0.00920 0.00855 0.01634 D81 -3.12627 0.00002 0.00000 0.00746 0.00631 -3.11996 D82 -0.02700 0.00009 0.00000 0.10821 0.10828 0.08128 D83 -1.87788 0.00003 0.00000 0.05107 0.04994 -1.82794 D84 1.74562 0.00009 0.00000 0.09903 0.09775 1.84337 D85 1.84607 0.00006 0.00000 0.07425 0.07566 1.92173 D86 -0.00481 0.00000 0.00000 0.01710 0.01732 0.01251 D87 -2.66449 0.00005 0.00000 0.06506 0.06513 -2.59936 D88 -1.79903 0.00011 0.00000 0.10802 0.10996 -1.68907 D89 2.63327 0.00005 0.00000 0.05087 0.05163 2.68489 D90 -0.02641 0.00010 0.00000 0.09883 0.09943 0.07302 D91 -2.46584 0.00009 0.00000 0.11854 0.12088 -2.34496 D92 1.23935 0.00003 0.00000 0.08614 0.08732 1.32667 D93 -1.94212 -0.00003 0.00000 -0.02317 -0.02180 -1.96392 D94 1.20986 -0.00003 0.00000 -0.02078 -0.01959 1.19028 D95 0.00978 0.00000 0.00000 -0.01211 -0.01270 -0.00292 D96 -3.12142 0.00001 0.00000 -0.00972 -0.01049 -3.13191 D97 2.70165 -0.00007 0.00000 -0.05463 -0.05415 2.64751 D98 -0.42955 -0.00006 0.00000 -0.05224 -0.05193 -0.48148 D99 -0.01079 0.00000 0.00000 0.00149 0.00228 -0.00852 D100 3.12258 -0.00001 0.00000 -0.00043 0.00049 3.12308 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.297135 0.001800 NO RMS Displacement 0.064522 0.001200 NO Predicted change in Energy=-1.875058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105867 -1.529304 -0.051338 2 6 0 -1.821617 -1.782366 0.432544 3 6 0 -2.718025 0.780312 0.468906 4 6 0 -3.568391 -0.210876 -0.027576 5 1 0 -3.677846 -2.298536 -0.591459 6 1 0 -4.504084 0.038881 -0.550530 7 1 0 -2.995300 1.840897 0.351633 8 1 0 -1.346249 -2.761983 0.263063 9 6 0 -1.755812 0.469822 1.561881 10 1 0 -0.861121 1.144318 1.486802 11 1 0 -2.255987 0.715887 2.539971 12 6 0 -1.306037 -0.983931 1.580967 13 1 0 -0.185684 -1.038508 1.615344 14 1 0 -1.681159 -1.472020 2.524199 15 6 0 -1.219394 -1.359423 -2.277559 16 6 0 -0.728733 -0.654570 -1.062804 17 6 0 -1.257201 0.652139 -1.098831 18 6 0 -2.090758 0.746287 -2.331736 19 8 0 -2.048406 -0.486689 -3.010987 20 1 0 0.197885 -0.956012 -0.567165 21 1 0 -0.781538 1.548994 -0.692600 22 8 0 -1.056944 -2.474131 -2.748358 23 8 0 -2.757605 1.628089 -2.852144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.399042 2.715178 0.000000 4 C 1.397407 2.394267 1.397165 0.000000 5 H 1.100276 2.181880 3.394840 2.165241 0.000000 6 H 2.159492 3.388068 2.186087 1.100627 2.479488 7 H 3.396007 3.809477 1.102486 2.163794 4.300023 8 H 2.171314 1.101974 3.804208 3.395664 2.526131 9 C 2.902005 2.520334 1.488910 2.505028 3.999362 10 H 3.814841 3.255686 2.148652 3.385144 4.909822 11 H 3.532430 3.297150 2.122956 3.028794 4.573214 12 C 2.490230 1.490704 2.518520 2.881540 3.474637 13 H 3.397967 2.151422 3.321924 3.850567 4.318894 14 H 2.943887 2.119213 3.220609 3.415214 3.791730 15 C 2.922961 2.808240 3.790440 3.449547 3.125517 16 C 2.727451 2.168498 2.891765 3.054868 3.409114 17 C 3.045242 2.930953 2.146680 2.689607 3.850121 18 C 3.377717 3.756031 2.870230 2.899778 3.849462 19 O 3.311312 3.686207 3.763421 3.359639 3.433945 20 H 3.392568 2.400139 3.548352 3.877012 4.101738 21 H 3.910197 3.666835 2.385362 3.362433 4.816879 22 O 3.516348 3.343860 4.868406 4.339626 3.398850 23 O 4.234965 4.826640 3.427779 3.466606 4.623411 6 7 8 9 10 6 H 0.000000 7 H 2.517458 0.000000 8 H 4.298685 4.890166 0.000000 9 C 3.492991 2.209270 3.507026 0.000000 10 H 4.317857 2.515661 4.122144 1.122966 0.000000 11 H 3.881169 2.569251 4.255292 1.125781 1.799546 12 C 3.977050 3.513478 2.213585 1.521861 2.176294 13 H 4.949783 4.216856 2.479100 2.177893 2.288551 14 H 4.439109 4.174019 2.624672 2.168498 2.931532 15 C 3.965737 4.506501 2.904828 4.286628 4.535140 16 C 3.872540 3.655860 2.565236 3.034488 3.123142 17 C 3.349473 2.556948 3.676807 2.713160 2.661694 18 C 3.081762 3.035925 4.426650 3.917764 4.031336 19 O 3.515740 4.197795 4.048381 4.680988 4.929497 20 H 4.806100 4.343193 2.516974 3.222231 3.122765 21 H 4.019699 2.465030 4.451597 2.682630 2.218082 22 O 4.798797 5.655673 3.038949 5.266254 5.573876 23 O 3.297454 3.219624 5.564995 4.672129 4.759952 11 12 13 14 15 11 H 0.000000 12 C 2.170593 0.000000 13 H 2.866878 1.122208 0.000000 14 H 2.262215 1.126337 1.802885 0.000000 15 C 5.346965 3.877722 4.040574 4.825224 0.000000 16 C 4.146160 2.726038 2.759491 3.800254 1.487682 17 C 3.773926 3.140131 3.372414 4.221153 2.331783 18 C 4.874603 4.349562 4.732255 5.354322 2.279523 19 O 5.683522 4.678077 5.017686 5.634184 1.409554 20 H 4.297794 2.622410 2.217494 3.654258 2.257625 21 H 3.649326 3.443823 3.518069 4.503736 3.341064 22 O 6.291291 4.585390 4.675682 5.403122 1.220907 23 O 5.491688 5.346230 5.803789 6.298768 3.409028 16 17 18 19 20 16 C 0.000000 17 C 1.409987 0.000000 18 C 2.329742 1.491220 0.000000 19 O 2.359054 2.362049 1.408334 0.000000 20 H 1.093228 2.232955 3.354015 3.352365 0.000000 21 H 2.235069 1.093448 2.246145 3.335249 2.692593 22 O 2.501923 3.540424 3.407849 2.236492 2.938857 23 O 3.539575 2.505554 1.221918 2.236176 4.542425 21 22 23 21 H 0.000000 22 O 4.526315 0.000000 23 O 2.928264 4.441985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847093 -0.616489 1.474816 2 6 0 1.284747 -1.336703 0.362506 3 6 0 1.329800 1.374708 0.226805 4 6 0 0.875374 0.778939 1.406053 5 1 0 0.336418 -1.111157 2.314531 6 1 0 0.385592 1.365123 2.198443 7 1 0 1.212697 2.462260 0.088992 8 1 0 1.107067 -2.422315 0.297528 9 6 0 2.388766 0.719355 -0.589257 10 1 0 2.273487 1.007963 -1.668362 11 1 0 3.382539 1.130541 -0.256503 12 6 0 2.405103 -0.796870 -0.459431 13 1 0 2.397821 -1.269212 -1.477365 14 1 0 3.366504 -1.112743 0.035104 15 6 0 -1.450102 -1.157598 -0.249654 16 6 0 -0.261612 -0.695429 -1.015872 17 6 0 -0.290479 0.714262 -1.016876 18 6 0 -1.492000 1.121480 -0.233130 19 8 0 -2.160294 -0.033305 0.217714 20 1 0 0.201721 -1.325945 -1.779364 21 1 0 0.088787 1.364101 -1.810283 22 8 0 -1.915775 -2.249072 0.037482 23 8 0 -1.995526 2.192059 0.072495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564881 0.8550942 0.6495017 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 468.3854038633 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015481 -0.001322 -0.003230 Ang= 1.82 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) = -0.511646180113E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 6 0.001908515 0.001893349 -0.000299116 2 6 -0.001535429 0.001353083 -0.000925151 3 6 -0.003594326 -0.001472056 -0.004159425 4 6 0.002543480 -0.001193863 0.000604644 5 1 0.000827149 -0.001003859 0.000439233 6 1 -0.000024282 0.002148276 0.001231285 7 1 0.000446249 0.000232653 -0.000200133 8 1 -0.000309689 -0.000056757 -0.000105063 9 6 0.000199262 0.000174129 0.001067065 10 1 -0.000040465 0.000189226 0.000157917 11 1 -0.000168780 -0.000306257 0.000080221 12 6 0.000365972 -0.000913983 0.000365695 13 1 0.000032131 0.000136295 0.000280700 14 1 0.000267703 -0.000118142 0.000050635 15 6 0.000304457 -0.000312472 0.000547170 16 6 -0.000831830 -0.001385893 0.001360772 17 6 -0.000580312 0.000345251 0.000112617 18 6 -0.001475058 0.001955491 -0.000690018 19 8 0.000033792 0.000167270 -0.000038716 20 1 0.000174503 -0.000089175 -0.001440689 21 1 0.000070114 0.000062679 0.000285991 22 8 -0.000300822 0.000659212 0.000004238 23 8 0.001687666 -0.002464457 0.001270127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159425 RMS 0.001137703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322252 RMS 0.000535353 Search for a saddle point. Step number 33 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 25 26 29 30 32 33 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 0 Eigenvalues --- -0.06801 0.00093 0.00244 0.00614 0.00663 Eigenvalues --- 0.00790 0.00959 0.01083 0.01240 0.01411 Eigenvalues --- 0.01652 0.01769 0.01938 0.02146 0.02268 Eigenvalues --- 0.02652 0.02959 0.03081 0.03112 0.03349 Eigenvalues --- 0.03423 0.03659 0.03708 0.03885 0.04425 Eigenvalues --- 0.04682 0.05018 0.05213 0.05503 0.06768 Eigenvalues --- 0.07124 0.07577 0.08685 0.10310 0.10626 Eigenvalues --- 0.11698 0.12509 0.14107 0.14605 0.20434 Eigenvalues --- 0.25519 0.27410 0.28277 0.30468 0.30932 Eigenvalues --- 0.31564 0.31864 0.32222 0.32348 0.32454 Eigenvalues --- 0.32767 0.33850 0.36148 0.36762 0.38119 Eigenvalues --- 0.42705 0.46729 0.48333 0.52378 0.55255 Eigenvalues --- 0.74856 0.92747 1.10535 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52374 0.49213 0.19084 0.18436 -0.17136 D87 D98 D97 R23 D88 1 -0.15730 0.15501 0.15375 -0.14730 0.14541 RFO step: Lambda0=2.572681007D-05 Lambda=-5.87591860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03110182 RMS(Int)= 0.00069420 Iteration 2 RMS(Cart)= 0.00083863 RMS(Int)= 0.00023300 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00023300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 -0.00212 0.00000 -0.00593 -0.00591 2.63124 R2 2.64072 -0.00018 0.00000 -0.00153 -0.00127 2.63944 R3 2.07922 0.00006 0.00000 0.00072 0.00072 2.07994 R4 2.08243 -0.00007 0.00000 0.00064 0.00064 2.08306 R5 2.81702 -0.00022 0.00000 -0.00048 -0.00080 2.81622 R6 4.09787 -0.00104 0.00000 -0.00668 -0.00693 4.09094 R7 4.53561 -0.00039 0.00000 0.00924 0.00896 4.54456 R8 2.64026 -0.00332 0.00000 -0.00947 -0.00925 2.63101 R9 2.08340 0.00013 0.00000 -0.00005 -0.00005 2.08335 R10 2.81363 0.00128 0.00000 0.00454 0.00450 2.81813 R11 4.05664 -0.00106 0.00000 0.02497 0.02482 4.08146 R12 4.50768 -0.00019 0.00000 0.02208 0.02220 4.52988 R13 2.07988 -0.00008 0.00000 0.00014 0.00014 2.08002 R14 2.12210 0.00007 0.00000 -0.00070 -0.00070 2.12140 R15 2.12742 0.00008 0.00000 0.00029 0.00029 2.12771 R16 2.87590 0.00026 0.00000 0.00245 0.00221 2.87811 R17 2.12067 0.00011 0.00000 -0.00029 -0.00012 2.12055 R18 2.12847 0.00000 0.00000 -0.00029 -0.00029 2.12818 R19 4.19046 0.00065 0.00000 0.03319 0.03360 4.22406 R20 2.81131 -0.00047 0.00000 0.00190 0.00192 2.81323 R21 2.66367 -0.00018 0.00000 -0.00068 -0.00073 2.66295 R22 2.30718 -0.00064 0.00000 -0.00095 -0.00095 2.30623 R23 2.66449 0.00032 0.00000 -0.00282 -0.00277 2.66172 R24 2.06590 -0.00011 0.00000 -0.00125 -0.00097 2.06493 R25 2.81800 -0.00060 0.00000 -0.00281 -0.00280 2.81520 R26 2.06632 0.00025 0.00000 -0.00060 -0.00053 2.06579 R27 2.66137 -0.00039 0.00000 0.00122 0.00117 2.66253 R28 2.30909 -0.00324 0.00000 -0.00284 -0.00284 2.30625 A1 2.05985 0.00042 0.00000 0.00410 0.00376 2.06361 A2 2.11980 -0.00156 0.00000 -0.01346 -0.01330 2.10649 A3 2.08966 0.00116 0.00000 0.01080 0.01094 2.10061 A4 2.10001 -0.00005 0.00000 -0.00538 -0.00549 2.09452 A5 2.08092 0.00015 0.00000 0.00893 0.00905 2.08997 A6 1.70155 -0.00032 0.00000 -0.00987 -0.00960 1.69195 A7 2.17422 -0.00029 0.00000 -0.01143 -0.01181 2.16241 A8 2.03244 -0.00009 0.00000 -0.00156 -0.00151 2.03094 A9 1.71012 -0.00007 0.00000 -0.00088 -0.00089 1.70923 A10 1.44954 -0.00005 0.00000 -0.01677 -0.01662 1.43291 A11 1.64925 0.00038 0.00000 0.00634 0.00584 1.65509 A12 1.41564 0.00030 0.00000 0.02361 0.02328 1.43892 A13 2.08472 0.00028 0.00000 0.00957 0.00960 2.09432 A14 2.10162 -0.00013 0.00000 -0.00541 -0.00538 2.09625 A15 1.68334 0.00002 0.00000 0.00191 0.00209 1.68544 A16 2.15279 0.00013 0.00000 0.00252 0.00232 2.15510 A17 2.02776 -0.00015 0.00000 -0.00164 -0.00167 2.02610 A18 1.72228 -0.00003 0.00000 -0.00834 -0.00828 1.71400 A19 1.41251 -0.00012 0.00000 0.00441 0.00455 1.41707 A20 1.65477 0.00002 0.00000 -0.00045 -0.00084 1.65392 A21 1.47063 -0.00005 0.00000 -0.01344 -0.01369 1.45694 A22 2.06454 0.00030 0.00000 -0.00079 -0.00094 2.06360 A23 2.07991 0.00220 0.00000 0.02282 0.02288 2.10280 A24 2.12385 -0.00249 0.00000 -0.01978 -0.01977 2.10407 A25 1.91830 -0.00004 0.00000 0.00089 0.00095 1.91925 A26 1.88081 0.00018 0.00000 -0.00384 -0.00358 1.87723 A27 1.98166 -0.00018 0.00000 0.00171 0.00115 1.98281 A28 1.85540 -0.00001 0.00000 0.00232 0.00223 1.85763 A29 1.91679 0.00015 0.00000 0.00126 0.00140 1.91819 A30 1.90625 -0.00009 0.00000 -0.00241 -0.00220 1.90405 A31 1.98205 -0.00049 0.00000 -0.00132 -0.00165 1.98040 A32 1.92074 0.00007 0.00000 0.00179 0.00155 1.92229 A33 1.87325 0.00016 0.00000 0.00127 0.00144 1.87468 A34 1.91973 0.00030 0.00000 -0.00008 0.00011 1.91984 A35 1.90289 0.00003 0.00000 0.00104 0.00114 1.90403 A36 1.86060 -0.00005 0.00000 -0.00279 -0.00266 1.85795 A37 1.71199 -0.00017 0.00000 0.02121 0.02021 1.73220 A38 1.90233 0.00010 0.00000 0.00006 0.00010 1.90243 A39 2.35120 0.00033 0.00000 0.00103 0.00101 2.35221 A40 2.02964 -0.00043 0.00000 -0.00112 -0.00114 2.02850 A41 1.72181 -0.00003 0.00000 0.00893 0.00942 1.73123 A42 1.88674 -0.00018 0.00000 -0.00614 -0.00668 1.88005 A43 1.86984 -0.00016 0.00000 -0.00146 -0.00150 1.86834 A44 2.11660 -0.00010 0.00000 -0.00898 -0.00922 2.10739 A45 2.19544 0.00020 0.00000 0.00462 0.00493 2.20037 A46 1.86683 0.00000 0.00000 0.00837 0.00773 1.87456 A47 1.79225 -0.00044 0.00000 -0.03706 -0.03655 1.75569 A48 1.86413 -0.00003 0.00000 0.00269 0.00265 1.86678 A49 2.19888 0.00003 0.00000 0.00269 0.00275 2.20163 A50 2.09271 0.00003 0.00000 0.00854 0.00818 2.10088 A51 1.90358 0.00013 0.00000 -0.00097 -0.00092 1.90266 A52 2.35003 0.00014 0.00000 0.00162 0.00160 2.35163 A53 2.02951 -0.00027 0.00000 -0.00064 -0.00066 2.02885 A54 1.88472 -0.00004 0.00000 -0.00022 -0.00024 1.88448 A55 0.96636 -0.00001 0.00000 -0.00422 -0.00434 0.96202 A56 1.88585 -0.00021 0.00000 -0.04178 -0.04267 1.84318 D1 -2.94235 0.00008 0.00000 -0.00878 -0.00879 -2.95114 D2 0.60567 0.00007 0.00000 -0.01400 -0.01422 0.59145 D3 -1.13004 -0.00022 0.00000 -0.01761 -0.01737 -1.14740 D4 -1.13651 -0.00026 0.00000 -0.04620 -0.04573 -1.18224 D5 0.02046 0.00033 0.00000 0.00160 0.00149 0.02195 D6 -2.71470 0.00032 0.00000 -0.00361 -0.00394 -2.71864 D7 1.83278 0.00003 0.00000 -0.00722 -0.00709 1.82569 D8 1.82631 -0.00001 0.00000 -0.03581 -0.03545 1.79086 D9 0.00811 0.00016 0.00000 -0.00098 -0.00098 0.00713 D10 2.96834 -0.00004 0.00000 0.01047 0.01063 2.97897 D11 -2.95790 0.00020 0.00000 -0.00862 -0.00866 -2.96656 D12 0.00233 -0.00001 0.00000 0.00283 0.00295 0.00528 D13 -0.63341 0.00034 0.00000 0.04523 0.04526 -0.58815 D14 -2.79405 0.00025 0.00000 0.04492 0.04512 -2.74893 D15 1.47103 0.00018 0.00000 0.04659 0.04666 1.51769 D16 2.89922 0.00033 0.00000 0.04121 0.04105 2.94027 D17 0.73858 0.00023 0.00000 0.04091 0.04091 0.77950 D18 -1.27953 0.00016 0.00000 0.04258 0.04246 -1.23707 D19 1.13247 0.00022 0.00000 0.03918 0.03928 1.17175 D20 -1.02817 0.00013 0.00000 0.03887 0.03914 -0.98903 D21 -3.04628 0.00006 0.00000 0.04054 0.04068 -3.00559 D22 1.54467 0.00020 0.00000 0.04722 0.04712 1.59179 D23 -0.61597 0.00011 0.00000 0.04692 0.04698 -0.56899 D24 -2.63408 0.00004 0.00000 0.04859 0.04852 -2.58555 D25 -1.01118 0.00003 0.00000 0.04461 0.04466 -0.96652 D26 0.93139 -0.00022 0.00000 0.04489 0.04489 0.97628 D27 1.12132 -0.00012 0.00000 0.03635 0.03641 1.15774 D28 3.06389 -0.00037 0.00000 0.03663 0.03665 3.10053 D29 -3.11060 -0.00015 0.00000 0.03587 0.03589 -3.07470 D30 -1.16803 -0.00039 0.00000 0.03615 0.03613 -1.13191 D31 2.42601 0.00024 0.00000 -0.00031 -0.00080 2.42520 D32 -1.72342 0.00005 0.00000 -0.02274 -0.02270 -1.74612 D33 0.34034 -0.00009 0.00000 -0.02552 -0.02562 0.31472 D34 2.97405 -0.00002 0.00000 -0.01681 -0.01685 2.95719 D35 0.01861 -0.00033 0.00000 -0.03327 -0.03314 -0.01452 D36 -0.57302 -0.00007 0.00000 -0.01009 -0.00997 -0.58299 D37 2.75473 -0.00039 0.00000 -0.02655 -0.02625 2.72848 D38 1.16275 -0.00006 0.00000 -0.01060 -0.01083 1.15192 D39 -1.79269 -0.00038 0.00000 -0.02706 -0.02711 -1.81980 D40 1.24784 -0.00015 0.00000 -0.03179 -0.03205 1.21579 D41 -1.70759 -0.00047 0.00000 -0.04825 -0.04834 -1.75593 D42 2.65010 0.00007 0.00000 0.04291 0.04278 2.69289 D43 -1.61823 0.00013 0.00000 0.04400 0.04395 -1.57428 D44 0.49547 0.00003 0.00000 0.03935 0.03939 0.53486 D45 -0.88429 0.00011 0.00000 0.05197 0.05198 -0.83231 D46 1.13057 0.00018 0.00000 0.05306 0.05314 1.18371 D47 -3.03892 0.00007 0.00000 0.04841 0.04858 -2.99034 D48 0.89822 0.00006 0.00000 0.04199 0.04187 0.94010 D49 2.91307 0.00012 0.00000 0.04308 0.04304 2.95611 D50 -1.25641 0.00002 0.00000 0.03843 0.03848 -1.21793 D51 0.45860 -0.00001 0.00000 0.05023 0.05029 0.50889 D52 2.47345 0.00005 0.00000 0.05132 0.05145 2.52490 D53 -1.69604 -0.00005 0.00000 0.04667 0.04690 -1.64914 D54 -1.07396 0.00036 0.00000 0.04298 0.04312 -1.03084 D55 0.88504 0.00014 0.00000 0.03342 0.03350 0.91854 D56 3.09426 0.00007 0.00000 0.03446 0.03453 3.12879 D57 -1.22993 -0.00015 0.00000 0.02490 0.02491 -1.20502 D58 1.04461 0.00023 0.00000 0.03770 0.03783 1.08244 D59 3.00361 0.00001 0.00000 0.02814 0.02821 3.03181 D60 0.08892 -0.00016 0.00000 -0.05339 -0.05344 0.03548 D61 2.25011 -0.00020 0.00000 -0.05208 -0.05251 2.19759 D62 -1.99872 -0.00007 0.00000 -0.05488 -0.05499 -2.05371 D63 -2.06654 -0.00009 0.00000 -0.05674 -0.05658 -2.12312 D64 0.09464 -0.00013 0.00000 -0.05542 -0.05566 0.03898 D65 2.12900 0.00000 0.00000 -0.05823 -0.05814 2.07086 D66 2.18828 -0.00012 0.00000 -0.05887 -0.05879 2.12949 D67 -1.93372 -0.00015 0.00000 -0.05755 -0.05787 -1.99159 D68 0.10064 -0.00002 0.00000 -0.06036 -0.06035 0.04029 D69 0.67390 -0.00030 0.00000 -0.05228 -0.05247 0.62143 D70 -1.52255 0.00007 0.00000 -0.05180 -0.05155 -1.57409 D71 2.69997 -0.00010 0.00000 -0.05140 -0.05145 2.64851 D72 -0.45838 0.00019 0.00000 0.03227 0.03274 -0.42564 D73 0.22732 -0.00013 0.00000 0.07562 0.07517 0.30249 D74 1.93782 -0.00024 0.00000 0.00262 0.00225 1.94008 D75 -0.01823 0.00002 0.00000 0.00618 0.00624 -0.01199 D76 -2.71627 0.00009 0.00000 0.01643 0.01609 -2.70018 D77 -1.21045 -0.00021 0.00000 -0.00176 -0.00198 -1.21242 D78 3.11668 0.00005 0.00000 0.00181 0.00201 3.11869 D79 0.41864 0.00012 0.00000 0.01206 0.01186 0.43050 D80 0.01634 -0.00006 0.00000 -0.00340 -0.00354 0.01280 D81 -3.11996 -0.00009 0.00000 0.00006 -0.00020 -3.12016 D82 0.08128 -0.00030 0.00000 -0.05031 -0.05031 0.03097 D83 -1.82794 0.00021 0.00000 -0.01319 -0.01345 -1.84139 D84 1.84337 0.00017 0.00000 -0.04231 -0.04258 1.80079 D85 1.92173 -0.00048 0.00000 -0.04336 -0.04306 1.87867 D86 0.01251 0.00003 0.00000 -0.00624 -0.00620 0.00631 D87 -2.59936 -0.00001 0.00000 -0.03536 -0.03533 -2.63469 D88 -1.68907 -0.00066 0.00000 -0.05875 -0.05835 -1.74741 D89 2.68489 -0.00015 0.00000 -0.02163 -0.02148 2.66341 D90 0.07302 -0.00019 0.00000 -0.05075 -0.05062 0.02240 D91 -2.34496 0.00003 0.00000 -0.05278 -0.05217 -2.39713 D92 1.32667 0.00023 0.00000 -0.03792 -0.03757 1.28910 D93 -1.96392 0.00012 0.00000 0.00964 0.00987 -1.95405 D94 1.19028 0.00011 0.00000 0.00779 0.00799 1.19826 D95 -0.00292 -0.00007 0.00000 0.00437 0.00424 0.00132 D96 -3.13191 -0.00008 0.00000 0.00251 0.00236 -3.12955 D97 2.64751 -0.00003 0.00000 0.02939 0.02952 2.67703 D98 -0.48148 -0.00004 0.00000 0.02753 0.02763 -0.45385 D99 -0.00852 0.00008 0.00000 -0.00051 -0.00034 -0.00885 D100 3.12308 0.00009 0.00000 0.00099 0.00117 3.12425 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.139381 0.001800 NO RMS Displacement 0.031048 0.001200 NO Predicted change in Energy=-3.251953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088596 -1.534497 -0.053158 2 6 0 -1.810908 -1.776873 0.444362 3 6 0 -2.728668 0.777412 0.451616 4 6 0 -3.562547 -0.220658 -0.045292 5 1 0 -3.643808 -2.322939 -0.583769 6 1 0 -4.497640 0.038695 -0.564793 7 1 0 -2.996046 1.838087 0.314144 8 1 0 -1.336764 -2.760045 0.290580 9 6 0 -1.786826 0.477977 1.568407 10 1 0 -0.912736 1.181430 1.531698 11 1 0 -2.326175 0.690180 2.533708 12 6 0 -1.292855 -0.962675 1.579986 13 1 0 -0.170953 -0.983636 1.590236 14 1 0 -1.629875 -1.460019 2.532538 15 6 0 -1.256478 -1.365737 -2.286192 16 6 0 -0.726197 -0.681137 -1.075263 17 6 0 -1.225923 0.635631 -1.093201 18 6 0 -2.073218 0.762277 -2.311962 19 8 0 -2.072647 -0.466603 -3.001165 20 1 0 0.208007 -1.008511 -0.612541 21 1 0 -0.739685 1.515705 -0.664184 22 8 0 -1.130701 -2.479915 -2.768041 23 8 0 -2.724634 1.663128 -2.815488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.393589 2.714168 0.000000 4 C 1.396733 2.393701 1.392270 0.000000 5 H 1.100658 2.171351 3.394360 2.171669 0.000000 6 H 2.173041 3.396058 2.169805 1.100702 2.511315 7 H 3.393788 3.806501 1.102461 2.165306 4.305808 8 H 2.165419 1.102310 3.804856 3.393436 2.505594 9 C 2.893809 2.519605 1.491292 2.499060 3.990661 10 H 3.823924 3.277281 2.151143 3.387366 4.920829 11 H 3.496047 3.273716 2.122432 3.001580 4.531413 12 C 2.493758 1.490282 2.522436 2.888533 3.472627 13 H 3.393646 2.152139 3.307514 3.841874 4.310539 14 H 2.969720 2.119823 3.247104 3.452020 3.809452 15 C 2.893368 2.816442 3.775715 3.413326 3.084448 16 C 2.711798 2.164831 2.910088 3.052501 3.383715 17 C 3.043139 2.920014 2.159815 2.700214 3.854715 18 C 3.377626 3.756782 2.840283 2.884797 3.869361 19 O 3.295951 3.695533 3.728221 3.319258 3.429042 20 H 3.384843 2.404878 3.598056 3.893528 4.070015 21 H 3.898009 3.635583 2.397111 3.371430 4.814103 22 O 3.478184 3.358047 4.850760 4.293190 3.333376 23 O 4.241196 4.826502 3.385037 3.453221 4.659848 6 7 8 9 10 6 H 0.000000 7 H 2.503024 0.000000 8 H 4.307638 4.888414 0.000000 9 C 3.477359 2.210269 3.510012 0.000000 10 H 4.307279 2.500763 4.153961 1.122597 0.000000 11 H 3.839323 2.587060 4.232565 1.125936 1.800877 12 C 3.984152 3.513899 2.212472 1.523030 2.178074 13 H 4.940600 4.191859 2.490752 2.178953 2.289362 14 H 4.479250 4.202999 2.608133 2.170257 2.914313 15 C 3.929475 4.477983 2.930920 4.305634 4.602445 16 C 3.873308 3.664581 2.561284 3.075300 3.209392 17 C 3.367444 2.561221 3.668481 2.724633 2.699274 18 C 3.074734 2.984194 4.440984 3.901296 4.036847 19 O 3.474453 4.141924 4.078845 4.674924 4.960670 20 H 4.820999 4.384954 2.503959 3.308405 3.263383 21 H 4.039018 2.480367 4.421551 2.675416 2.227911 22 O 4.746997 5.623568 3.078327 5.290029 5.651612 23 O 3.293625 3.146248 5.580170 4.637090 4.734241 11 12 13 14 15 11 H 0.000000 12 C 2.170084 0.000000 13 H 2.887349 1.122144 0.000000 14 H 2.260131 1.126184 1.800924 0.000000 15 C 5.348128 3.887301 4.043644 4.834095 0.000000 16 C 4.179127 2.729599 2.739468 3.799936 1.488699 17 C 3.790514 3.115283 3.306935 4.207245 2.330158 18 C 4.852804 4.328012 4.679100 5.348302 2.279511 19 O 5.660144 4.673447 4.996471 5.639573 1.409170 20 H 4.382523 2.657416 2.235275 3.670585 2.252428 21 H 3.664008 3.388903 3.413587 4.457175 3.346744 22 O 6.291836 4.607999 4.706861 5.420840 1.220406 23 O 5.451541 5.316486 5.739081 6.289192 3.407295 16 17 18 19 20 16 C 0.000000 17 C 1.408519 0.000000 18 C 2.329664 1.489741 0.000000 19 O 2.359671 2.360548 1.408952 0.000000 20 H 1.092713 2.233919 3.350777 3.346725 0.000000 21 H 2.235013 1.093167 2.249697 3.341828 2.696749 22 O 2.502943 3.538472 3.407074 2.234957 2.933146 23 O 3.538038 2.503629 1.220416 2.235021 4.537732 21 22 23 21 H 0.000000 22 O 4.532559 0.000000 23 O 2.930847 4.439333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835330 -0.663940 1.448759 2 6 0 1.289623 -1.350206 0.325631 3 6 0 1.314348 1.363273 0.269684 4 6 0 0.852245 0.732426 1.421600 5 1 0 0.328710 -1.198276 2.266849 6 1 0 0.364016 1.312348 2.219640 7 1 0 1.180277 2.450440 0.145130 8 1 0 1.125020 -2.436750 0.239518 9 6 0 2.399491 0.739238 -0.540870 10 1 0 2.328566 1.084356 -1.606744 11 1 0 3.381697 1.123175 -0.146414 12 6 0 2.402026 -0.782864 -0.487771 13 1 0 2.373506 -1.203204 -1.527823 14 1 0 3.368460 -1.133828 -0.028296 15 6 0 -1.460768 -1.144712 -0.244867 16 6 0 -0.272804 -0.703321 -1.025981 17 6 0 -0.280800 0.705172 -1.029241 18 6 0 -1.470156 1.134778 -0.241716 19 8 0 -2.152059 -0.008301 0.220371 20 1 0 0.159093 -1.346053 -1.796944 21 1 0 0.126164 1.350453 -1.812188 22 8 0 -1.940429 -2.226855 0.052255 23 8 0 -1.955851 2.212441 0.061860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577165 0.8592218 0.6516255 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 468.7148342315 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005892 0.001321 0.003182 Ang= -0.78 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) = -0.514712954903E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 6 -0.000536104 -0.000714612 -0.000387489 2 6 0.000604822 -0.000190802 0.000349004 3 6 0.000854103 0.000627170 0.000844780 4 6 -0.000691494 0.000264960 -0.000193179 5 1 -0.000086864 0.000037528 -0.000056768 6 1 -0.000070083 -0.000297274 -0.000074053 7 1 -0.000011227 -0.000034024 -0.000119231 8 1 0.000030032 -0.000025140 0.000055478 9 6 -0.000088427 0.000099034 -0.000173855 10 1 -0.000034262 0.000030328 0.000106667 11 1 -0.000072606 -0.000056504 -0.000046641 12 6 -0.000065505 0.000186931 -0.000033793 13 1 0.000093098 0.000099212 -0.000017888 14 1 0.000033143 -0.000001297 0.000018609 15 6 0.000048856 0.000461492 0.000108384 16 6 -0.000264412 0.000115852 -0.000016536 17 6 0.000274463 0.000020006 -0.000140005 18 6 0.000216969 -0.000245132 0.000086940 19 8 0.000001191 0.000123115 -0.000019897 20 1 0.000032660 -0.000142664 -0.000137697 21 1 -0.000105641 -0.000084271 0.000126806 22 8 -0.000041389 -0.000399145 -0.000138109 23 8 -0.000121322 0.000125238 -0.000141530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854103 RMS 0.000269182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919163 RMS 0.000118611 Search for a saddle point. Step number 34 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 23 25 26 29 30 32 33 34 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 0 0 Eigenvalues --- -0.06972 -0.00002 0.00289 0.00633 0.00720 Eigenvalues --- 0.00811 0.00995 0.01103 0.01247 0.01433 Eigenvalues --- 0.01678 0.01768 0.01939 0.02192 0.02271 Eigenvalues --- 0.02680 0.02960 0.03081 0.03113 0.03348 Eigenvalues --- 0.03424 0.03657 0.03709 0.03892 0.04462 Eigenvalues --- 0.04681 0.05029 0.05221 0.05529 0.06769 Eigenvalues --- 0.07145 0.07584 0.08800 0.10316 0.10653 Eigenvalues --- 0.11700 0.12529 0.14116 0.14608 0.20476 Eigenvalues --- 0.25544 0.27445 0.28336 0.30494 0.30943 Eigenvalues --- 0.31565 0.31869 0.32223 0.32344 0.32471 Eigenvalues --- 0.32773 0.33888 0.36205 0.36790 0.38140 Eigenvalues --- 0.42747 0.46814 0.48395 0.52430 0.55257 Eigenvalues --- 0.74876 0.92788 1.11033 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52120 0.49461 0.19144 0.18105 -0.17152 D87 D97 D98 D88 R23 1 -0.15883 0.15189 0.15170 0.14803 -0.14693 RFO step: Lambda0=1.203677629D-07 Lambda=-2.78270947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07239690 RMS(Int)= 0.00433626 Iteration 2 RMS(Cart)= 0.00464544 RMS(Int)= 0.00142892 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00142883 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00067 0.00000 0.01090 0.01094 2.64218 R2 2.63944 0.00042 0.00000 0.00757 0.00850 2.64794 R3 2.07994 0.00004 0.00000 -0.00105 -0.00105 2.07889 R4 2.08306 0.00003 0.00000 -0.00016 -0.00016 2.08291 R5 2.81622 0.00018 0.00000 0.00422 0.00170 2.81792 R6 4.09094 0.00017 0.00000 0.00118 0.00068 4.09162 R7 4.54456 0.00003 0.00000 -0.04346 -0.04438 4.50018 R8 2.63101 0.00092 0.00000 0.01459 0.01544 2.64645 R9 2.08335 -0.00002 0.00000 -0.00095 -0.00095 2.08240 R10 2.81813 -0.00024 0.00000 -0.00895 -0.00842 2.80972 R11 4.08146 0.00017 0.00000 -0.00794 -0.00837 4.07309 R12 4.52988 -0.00003 0.00000 -0.01350 -0.01358 4.51630 R13 2.08002 0.00002 0.00000 -0.00145 -0.00145 2.07858 R14 2.12140 -0.00001 0.00000 -0.00141 -0.00141 2.11999 R15 2.12771 -0.00002 0.00000 0.00148 0.00148 2.12919 R16 2.87811 0.00008 0.00000 -0.00189 -0.00184 2.87627 R17 2.12055 0.00007 0.00000 0.00374 0.00579 2.12633 R18 2.12818 0.00001 0.00000 -0.00132 -0.00132 2.12686 R19 4.22406 -0.00002 0.00000 -0.16962 -0.16758 4.05648 R20 2.81323 -0.00001 0.00000 0.00183 0.00181 2.81504 R21 2.66295 0.00001 0.00000 -0.00046 -0.00025 2.66269 R22 2.30623 0.00041 0.00000 0.00386 0.00386 2.31010 R23 2.66172 -0.00003 0.00000 0.00251 0.00131 2.66302 R24 2.06493 -0.00002 0.00000 0.00000 -0.00052 2.06440 R25 2.81520 0.00000 0.00000 -0.00103 -0.00114 2.81406 R26 2.06579 -0.00002 0.00000 -0.00183 -0.00182 2.06396 R27 2.66253 -0.00009 0.00000 -0.00304 -0.00288 2.65965 R28 2.30625 0.00022 0.00000 0.00256 0.00256 2.30881 A1 2.06361 -0.00021 0.00000 -0.00056 -0.00258 2.06102 A2 2.10649 0.00020 0.00000 0.00632 0.00738 2.11387 A3 2.10061 0.00000 0.00000 -0.00703 -0.00608 2.09452 A4 2.09452 -0.00007 0.00000 -0.00526 -0.00511 2.08941 A5 2.08997 0.00003 0.00000 0.01492 0.01534 2.10531 A6 1.69195 0.00006 0.00000 -0.01106 -0.00978 1.68217 A7 2.16241 0.00004 0.00000 -0.00911 -0.00943 2.15298 A8 2.03094 0.00004 0.00000 -0.00551 -0.00590 2.02504 A9 1.70923 0.00006 0.00000 0.02170 0.02212 1.73135 A10 1.43291 0.00001 0.00000 -0.00997 -0.00837 1.42454 A11 1.65509 -0.00012 0.00000 -0.02097 -0.02313 1.63197 A12 1.43892 -0.00003 0.00000 0.00633 0.00414 1.44306 A13 2.09432 -0.00009 0.00000 -0.00427 -0.00434 2.08998 A14 2.09625 0.00004 0.00000 -0.01639 -0.01698 2.07927 A15 1.68544 0.00000 0.00000 0.00334 0.00459 1.69003 A16 2.15510 -0.00001 0.00000 0.00914 0.00887 2.16397 A17 2.02610 0.00005 0.00000 0.01280 0.01363 2.03973 A18 1.71400 0.00000 0.00000 -0.00517 -0.00528 1.70872 A19 1.41707 0.00002 0.00000 0.02323 0.02374 1.44080 A20 1.65392 -0.00002 0.00000 0.02234 0.02017 1.67409 A21 1.45694 -0.00002 0.00000 -0.00651 -0.00758 1.44937 A22 2.06360 -0.00006 0.00000 -0.00100 -0.00221 2.06139 A23 2.10280 -0.00029 0.00000 -0.02378 -0.02314 2.07965 A24 2.10407 0.00036 0.00000 0.02438 0.02489 2.12896 A25 1.91925 0.00000 0.00000 0.00843 0.00906 1.92831 A26 1.87723 -0.00004 0.00000 -0.01140 -0.00896 1.86827 A27 1.98281 0.00007 0.00000 0.00196 -0.00320 1.97962 A28 1.85763 0.00001 0.00000 0.00320 0.00236 1.85999 A29 1.91819 -0.00005 0.00000 -0.00007 0.00230 1.92049 A30 1.90405 0.00002 0.00000 -0.00237 -0.00163 1.90242 A31 1.98040 0.00012 0.00000 0.00867 0.00450 1.98491 A32 1.92229 -0.00003 0.00000 -0.00726 -0.00986 1.91243 A33 1.87468 -0.00004 0.00000 0.00725 0.00927 1.88396 A34 1.91984 -0.00005 0.00000 -0.00887 -0.00384 1.91600 A35 1.90403 0.00000 0.00000 -0.00002 0.00041 1.90445 A36 1.85795 0.00001 0.00000 0.00023 -0.00044 1.85751 A37 1.73220 0.00000 0.00000 0.07602 0.07172 1.80392 A38 1.90243 -0.00003 0.00000 0.00132 0.00109 1.90352 A39 2.35221 0.00004 0.00000 0.00083 0.00094 2.35315 A40 2.02850 -0.00002 0.00000 -0.00211 -0.00200 2.02650 A41 1.73123 0.00001 0.00000 0.05751 0.05912 1.79035 A42 1.88005 0.00009 0.00000 -0.00952 -0.01109 1.86896 A43 1.86834 0.00003 0.00000 -0.00228 -0.00225 1.86609 A44 2.10739 -0.00006 0.00000 -0.01785 -0.01559 2.09180 A45 2.20037 0.00001 0.00000 0.01074 0.00854 2.20890 A46 1.87456 0.00003 0.00000 0.01547 0.01325 1.88780 A47 1.75569 0.00008 0.00000 -0.01585 -0.01405 1.74165 A48 1.86678 -0.00004 0.00000 -0.00006 0.00037 1.86715 A49 2.20163 0.00001 0.00000 -0.00519 -0.00470 2.19693 A50 2.10088 0.00004 0.00000 0.00676 0.00603 2.10691 A51 1.90266 0.00004 0.00000 0.00184 0.00148 1.90414 A52 2.35163 0.00005 0.00000 0.00083 0.00101 2.35263 A53 2.02885 -0.00009 0.00000 -0.00264 -0.00246 2.02640 A54 1.88448 0.00000 0.00000 -0.00055 -0.00064 1.88384 A55 0.96202 0.00004 0.00000 0.02248 0.02151 0.98352 A56 1.84318 -0.00002 0.00000 -0.03988 -0.04715 1.79603 D1 -2.95114 -0.00004 0.00000 -0.00917 -0.00996 -2.96111 D2 0.59145 -0.00004 0.00000 -0.01968 -0.02113 0.57032 D3 -1.14740 0.00006 0.00000 0.00826 0.00879 -1.13861 D4 -1.18224 -0.00004 0.00000 -0.03399 -0.03235 -1.21459 D5 0.02195 -0.00004 0.00000 -0.01837 -0.01903 0.00292 D6 -2.71864 -0.00004 0.00000 -0.02888 -0.03021 -2.74884 D7 1.82569 0.00005 0.00000 -0.00094 -0.00028 1.82541 D8 1.79086 -0.00005 0.00000 -0.04319 -0.04142 1.74943 D9 0.00713 -0.00002 0.00000 -0.03894 -0.03832 -0.03120 D10 2.97897 0.00002 0.00000 -0.03917 -0.03877 2.94020 D11 -2.96656 -0.00003 0.00000 -0.03111 -0.03070 -2.99726 D12 0.00528 0.00000 0.00000 -0.03133 -0.03115 -0.02586 D13 -0.58815 -0.00006 0.00000 0.12988 0.13042 -0.45774 D14 -2.74893 -0.00005 0.00000 0.14076 0.13971 -2.60922 D15 1.51769 -0.00002 0.00000 0.14025 0.14029 1.65798 D16 2.94027 -0.00004 0.00000 0.11990 0.11969 3.05997 D17 0.77950 -0.00003 0.00000 0.13078 0.12899 0.90849 D18 -1.23707 0.00000 0.00000 0.13027 0.12957 -1.10751 D19 1.17175 -0.00006 0.00000 0.10733 0.10774 1.27949 D20 -0.98903 -0.00005 0.00000 0.11821 0.11703 -0.87199 D21 -3.00559 -0.00002 0.00000 0.11770 0.11761 -2.88798 D22 1.59179 -0.00003 0.00000 0.12653 0.12558 1.71737 D23 -0.56899 -0.00002 0.00000 0.13741 0.13488 -0.43411 D24 -2.58555 0.00001 0.00000 0.13690 0.13545 -2.45010 D25 -0.96652 0.00012 0.00000 0.05899 0.05876 -0.90776 D26 0.97628 0.00018 0.00000 0.07701 0.07712 1.05340 D27 1.15774 0.00007 0.00000 0.05587 0.05612 1.21385 D28 3.10053 0.00014 0.00000 0.07390 0.07447 -3.10818 D29 -3.07470 0.00010 0.00000 0.04966 0.04882 -3.02588 D30 -1.13191 0.00016 0.00000 0.06768 0.06717 -1.06473 D31 2.42520 0.00003 0.00000 -0.03998 -0.04318 2.38203 D32 -1.74612 -0.00003 0.00000 -0.05563 -0.05733 -1.80344 D33 0.31472 0.00002 0.00000 -0.06053 -0.06252 0.25221 D34 2.95719 -0.00004 0.00000 0.00542 0.00523 2.96242 D35 -0.01452 -0.00002 0.00000 0.01051 0.01063 -0.00389 D36 -0.58299 -0.00001 0.00000 -0.01424 -0.01289 -0.59589 D37 2.72848 0.00002 0.00000 -0.00915 -0.00750 2.72098 D38 1.15192 -0.00002 0.00000 0.01056 0.00974 1.16166 D39 -1.81980 0.00000 0.00000 0.01565 0.01514 -1.80466 D40 1.21579 -0.00001 0.00000 -0.02993 -0.03083 1.18496 D41 -1.75593 0.00002 0.00000 -0.02484 -0.02544 -1.78136 D42 2.69289 0.00004 0.00000 0.13501 0.13375 2.82663 D43 -1.57428 0.00002 0.00000 0.13691 0.13628 -1.43800 D44 0.53486 0.00005 0.00000 0.12720 0.12608 0.66094 D45 -0.83231 0.00004 0.00000 0.11264 0.11242 -0.71988 D46 1.18371 0.00002 0.00000 0.11454 0.11496 1.29867 D47 -2.99034 0.00006 0.00000 0.10484 0.10476 -2.88558 D48 0.94010 0.00004 0.00000 0.12072 0.11981 1.05990 D49 2.95611 0.00003 0.00000 0.12262 0.12234 3.07845 D50 -1.21793 0.00006 0.00000 0.11291 0.11215 -1.10579 D51 0.50889 0.00005 0.00000 0.13265 0.13228 0.64116 D52 2.52490 0.00003 0.00000 0.13455 0.13481 2.65971 D53 -1.64914 0.00006 0.00000 0.12484 0.12462 -1.52453 D54 -1.03084 -0.00005 0.00000 0.07196 0.07144 -0.95939 D55 0.91854 -0.00006 0.00000 0.07041 0.07025 0.98879 D56 3.12879 0.00003 0.00000 0.07674 0.07603 -3.07837 D57 -1.20502 0.00003 0.00000 0.07519 0.07484 -1.13018 D58 1.08244 -0.00002 0.00000 0.05992 0.05878 1.14121 D59 3.03181 -0.00002 0.00000 0.05837 0.05759 3.08940 D60 0.03548 -0.00003 0.00000 -0.17282 -0.17312 -0.13764 D61 2.19759 -0.00003 0.00000 -0.18283 -0.18570 2.01189 D62 -2.05371 -0.00005 0.00000 -0.18760 -0.18816 -2.24188 D63 -2.12312 -0.00003 0.00000 -0.18525 -0.18445 -2.30758 D64 0.03898 -0.00003 0.00000 -0.19525 -0.19703 -0.15805 D65 2.07086 -0.00006 0.00000 -0.20002 -0.19949 1.87137 D66 2.12949 -0.00003 0.00000 -0.18770 -0.18767 1.94182 D67 -1.99159 -0.00003 0.00000 -0.19771 -0.20024 -2.19183 D68 0.04029 -0.00005 0.00000 -0.20247 -0.20270 -0.16241 D69 0.62143 0.00002 0.00000 -0.12248 -0.12569 0.49573 D70 -1.57409 -0.00007 0.00000 -0.12208 -0.12179 -1.69588 D71 2.64851 -0.00004 0.00000 -0.11749 -0.12001 2.52850 D72 -0.42564 -0.00003 0.00000 0.07842 0.08177 -0.34386 D73 0.30249 0.00015 0.00000 0.19279 0.19291 0.49540 D74 1.94008 0.00012 0.00000 0.03259 0.03207 1.97215 D75 -0.01199 0.00000 0.00000 0.02089 0.02086 0.00886 D76 -2.70018 0.00004 0.00000 0.03560 0.03553 -2.66466 D77 -1.21242 0.00011 0.00000 0.03874 0.03835 -1.17408 D78 3.11869 0.00000 0.00000 0.02704 0.02713 -3.13736 D79 0.43050 0.00004 0.00000 0.04175 0.04180 0.47231 D80 0.01280 0.00001 0.00000 -0.01794 -0.01816 -0.00537 D81 -3.12016 0.00001 0.00000 -0.02282 -0.02314 3.13988 D82 0.03097 0.00001 0.00000 -0.08649 -0.08614 -0.05518 D83 -1.84139 -0.00007 0.00000 -0.07503 -0.07595 -1.91734 D84 1.80079 -0.00009 0.00000 -0.08042 -0.08149 1.71929 D85 1.87867 0.00007 0.00000 -0.02653 -0.02501 1.85366 D86 0.00631 -0.00001 0.00000 -0.01508 -0.01482 -0.00851 D87 -2.63469 -0.00002 0.00000 -0.02046 -0.02036 -2.65505 D88 -1.74741 0.00001 0.00000 -0.05213 -0.04937 -1.79678 D89 2.66341 -0.00007 0.00000 -0.04068 -0.03918 2.62424 D90 0.02240 -0.00009 0.00000 -0.04606 -0.04471 -0.02231 D91 -2.39713 -0.00013 0.00000 -0.15390 -0.15194 -2.54907 D92 1.28910 -0.00008 0.00000 -0.13045 -0.12924 1.15986 D93 -1.95405 -0.00004 0.00000 -0.00590 -0.00471 -1.95876 D94 1.19826 -0.00003 0.00000 -0.00956 -0.00857 1.18969 D95 0.00132 0.00001 0.00000 0.00460 0.00422 0.00554 D96 -3.12955 0.00002 0.00000 0.00094 0.00036 -3.12919 D97 2.67703 0.00002 0.00000 0.00565 0.00584 2.68286 D98 -0.45385 0.00003 0.00000 0.00199 0.00198 -0.45187 D99 -0.00885 -0.00001 0.00000 0.00853 0.00889 0.00004 D100 3.12425 -0.00001 0.00000 0.01145 0.01196 3.13621 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.357719 0.001800 NO RMS Displacement 0.072113 0.001200 NO Predicted change in Energy=-2.687276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092587 -1.556376 -0.015499 2 6 0 -1.806374 -1.779923 0.485098 3 6 0 -2.730543 0.777230 0.428343 4 6 0 -3.561840 -0.236921 -0.063263 5 1 0 -3.656235 -2.359133 -0.513601 6 1 0 -4.482219 -0.015444 -0.623361 7 1 0 -2.993257 1.832861 0.252440 8 1 0 -1.344029 -2.774837 0.378855 9 6 0 -1.845497 0.489265 1.587849 10 1 0 -1.028461 1.254844 1.657756 11 1 0 -2.471967 0.602099 2.517527 12 6 0 -1.247765 -0.910233 1.559908 13 1 0 -0.129962 -0.844706 1.448947 14 1 0 -1.440579 -1.413184 2.548126 15 6 0 -1.306683 -1.362420 -2.323471 16 6 0 -0.750023 -0.737214 -1.091270 17 6 0 -1.194422 0.599968 -1.073189 18 6 0 -2.014569 0.802292 -2.299545 19 8 0 -2.059375 -0.401501 -3.027371 20 1 0 0.176304 -1.121012 -0.657644 21 1 0 -0.678501 1.439587 -0.602260 22 8 0 -1.247363 -2.474358 -2.827913 23 8 0 -2.619929 1.746396 -2.784239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398182 0.000000 3 C 2.402871 2.719621 0.000000 4 C 1.401229 2.400670 1.400440 0.000000 5 H 1.100101 2.180566 3.403078 2.171520 0.000000 6 H 2.162185 3.391491 2.191525 1.099936 2.487403 7 H 3.401263 3.809859 1.101961 2.169552 4.312676 8 H 2.167398 1.102228 3.813404 3.399290 2.513082 9 C 2.882812 2.523252 1.486837 2.489850 3.975957 10 H 3.868250 3.345158 2.153289 3.406652 4.967979 11 H 3.385322 3.201219 2.112397 2.924423 4.399900 12 C 2.510533 1.491181 2.515274 2.905680 3.492775 13 H 3.380566 2.148021 3.230376 3.799207 4.310416 14 H 3.053164 2.127061 3.309895 3.564085 3.895911 15 C 2.924689 2.883064 3.765364 3.385413 3.128811 16 C 2.704795 2.165192 2.919799 3.035360 3.377927 17 C 3.061300 2.909746 2.155386 2.706474 3.889722 18 C 3.455764 3.803343 2.820394 2.911180 3.984880 19 O 3.387127 3.781731 3.712389 3.327225 3.563891 20 H 3.359693 2.381394 3.637644 3.886982 4.030142 21 H 3.892029 3.580459 2.389924 3.378585 4.827528 22 O 3.486719 3.430856 4.834858 4.243374 3.342451 23 O 4.335623 4.877023 3.357411 3.496349 4.804695 6 7 8 9 10 6 H 0.000000 7 H 2.529875 0.000000 8 H 4.297316 4.895592 0.000000 9 C 3.478000 2.214932 3.516746 0.000000 10 H 4.329615 2.483836 4.239517 1.121850 0.000000 11 H 3.779900 2.630046 4.153295 1.126719 1.802497 12 C 4.003624 3.504395 2.209276 1.522058 2.178355 13 H 4.891245 4.098714 2.518822 2.177575 2.293253 14 H 4.611245 4.268231 2.563037 2.169194 2.842706 15 C 3.845614 4.437305 3.049407 4.360904 4.772593 16 C 3.830036 3.666462 2.581864 3.143564 3.406313 17 C 3.375009 2.552082 3.676972 2.741765 2.813265 18 C 3.093151 2.921049 4.518773 3.903640 4.103345 19 O 3.434891 4.076968 4.212697 4.705259 5.075103 20 H 4.788037 4.427159 2.474041 3.423874 3.529480 21 H 4.072570 2.498654 4.378000 2.657361 2.294400 22 O 4.622834 5.575738 3.222265 5.351615 5.837473 23 O 3.352849 3.060763 5.663447 4.614681 4.744019 11 12 13 14 15 11 H 0.000000 12 C 2.168606 0.000000 13 H 2.952981 1.125207 0.000000 14 H 2.264081 1.125483 1.802521 0.000000 15 C 5.352801 3.910061 3.985454 4.873702 0.000000 16 C 4.216902 2.703040 2.617009 3.765503 1.489655 17 C 3.811215 3.035910 3.095372 4.150578 2.329544 18 C 4.842878 4.291399 4.507276 5.360757 2.277642 19 O 5.650074 4.686218 4.894536 5.700226 1.409037 20 H 4.479303 2.643848 2.146594 3.602310 2.243326 21 H 3.694722 3.243560 3.118708 4.317870 3.347899 22 O 6.287922 4.658268 4.711251 5.483176 1.222451 23 O 5.425867 5.273720 5.552802 6.309353 3.406120 16 17 18 19 20 16 C 0.000000 17 C 1.409210 0.000000 18 C 2.330039 1.489136 0.000000 19 O 2.361269 2.360066 1.407429 0.000000 20 H 1.092436 2.239049 3.345873 3.336400 0.000000 21 H 2.232198 1.092203 2.252110 3.343289 2.700079 22 O 2.506181 3.540246 3.406496 2.235148 2.927190 23 O 3.539917 2.504808 1.221769 2.233113 4.534684 21 22 23 21 H 0.000000 22 O 4.538293 0.000000 23 O 2.936717 4.438536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886425 -0.757229 1.424174 2 6 0 1.339158 -1.373806 0.253799 3 6 0 1.292045 1.344283 0.331971 4 6 0 0.843357 0.642929 1.458032 5 1 0 0.418733 -1.341702 2.230325 6 1 0 0.317042 1.143036 2.284315 7 1 0 1.115648 2.429490 0.257611 8 1 0 1.225291 -2.463236 0.130990 9 6 0 2.419334 0.790665 -0.463900 10 1 0 2.449753 1.261457 -1.481729 11 1 0 3.371345 1.091900 0.058048 12 6 0 2.382607 -0.725585 -0.591568 13 1 0 2.227829 -1.013398 -1.668274 14 1 0 3.382635 -1.145156 -0.290544 15 6 0 -1.490760 -1.127158 -0.238940 16 6 0 -0.287470 -0.710873 -1.012162 17 6 0 -0.265889 0.698171 -1.010070 18 6 0 -1.461610 1.150285 -0.246283 19 8 0 -2.174809 0.022935 0.202363 20 1 0 0.113904 -1.366683 -1.788195 21 1 0 0.176122 1.332671 -1.781396 22 8 0 -1.985721 -2.200452 0.073214 23 8 0 -1.932156 2.237709 0.051739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577557 0.8512413 0.6470083 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 468.0799686124 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013846 -0.001629 0.001853 Ang= -1.61 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) = -0.509326034251E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 6 0.004568940 0.005757750 0.002182779 2 6 -0.005598698 0.001684714 -0.002690685 3 6 -0.006525748 -0.005518358 -0.006313886 4 6 0.005840597 -0.002430870 0.002185794 5 1 0.000614518 -0.000489620 0.000403705 6 1 0.000087129 0.002346232 0.000840960 7 1 0.000147491 0.000122811 0.000151516 8 1 0.000274414 0.000267264 -0.000502753 9 6 0.000605171 -0.000350040 0.001536157 10 1 0.000185696 -0.000081139 -0.000402281 11 1 0.000359738 0.000260459 0.000391873 12 6 0.000962696 -0.000825634 0.000082371 13 1 -0.001083453 -0.000205681 0.001131964 14 1 -0.000268143 -0.000039938 -0.000091800 15 6 -0.000598844 -0.003984212 -0.001227458 16 6 -0.000284755 -0.001650118 -0.000548565 17 6 -0.000664915 0.000103337 0.000783448 18 6 -0.001338275 0.002548084 -0.000538683 19 8 -0.000061641 -0.001133005 0.000069344 20 1 0.000941193 0.000452756 -0.000179996 21 1 0.000419708 0.000610347 -0.000025406 22 8 0.000168413 0.003930293 0.001669394 23 8 0.001248768 -0.001375434 0.001092208 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525748 RMS 0.002184694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007193822 RMS 0.000955327 Search for a saddle point. Step number 35 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 27 28 31 34 35 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 0 0 0 Eigenvalues --- -0.07030 0.00090 0.00319 0.00621 0.00757 Eigenvalues --- 0.00846 0.00951 0.01122 0.01216 0.01441 Eigenvalues --- 0.01681 0.01772 0.01959 0.02213 0.02266 Eigenvalues --- 0.02700 0.02962 0.03078 0.03121 0.03349 Eigenvalues --- 0.03408 0.03661 0.03715 0.03894 0.04460 Eigenvalues --- 0.04678 0.05038 0.05257 0.05559 0.06771 Eigenvalues --- 0.07161 0.07588 0.09056 0.10333 0.10700 Eigenvalues --- 0.11708 0.12566 0.14095 0.14632 0.20611 Eigenvalues --- 0.25525 0.27471 0.28526 0.30583 0.31046 Eigenvalues --- 0.31562 0.31877 0.32224 0.32353 0.32507 Eigenvalues --- 0.32771 0.33983 0.36283 0.36811 0.38310 Eigenvalues --- 0.42849 0.47278 0.48522 0.52880 0.55260 Eigenvalues --- 0.74881 0.92950 1.11048 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52415 0.49499 0.19360 0.18036 -0.16811 D87 D98 D88 D97 R23 1 -0.15822 0.15177 0.15172 0.15163 -0.14691 RFO step: Lambda0=8.600864192D-06 Lambda=-8.94642534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753110 RMS(Int)= 0.00068136 Iteration 2 RMS(Cart)= 0.00070049 RMS(Int)= 0.00022619 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00022619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64218 -0.00561 0.00000 -0.01190 -0.01188 2.63030 R2 2.64794 -0.00364 0.00000 -0.00896 -0.00883 2.63911 R3 2.07889 -0.00014 0.00000 0.00132 0.00132 2.08021 R4 2.08291 -0.00008 0.00000 0.00045 0.00045 2.08335 R5 2.81792 -0.00085 0.00000 0.00013 -0.00024 2.81769 R6 4.09162 -0.00141 0.00000 -0.00360 -0.00363 4.08799 R7 4.50018 -0.00015 0.00000 0.02305 0.02297 4.52315 R8 2.64645 -0.00719 0.00000 -0.01508 -0.01498 2.63147 R9 2.08240 0.00006 0.00000 0.00079 0.00079 2.08319 R10 2.80972 0.00165 0.00000 0.00739 0.00750 2.81721 R11 4.07309 -0.00123 0.00000 0.00966 0.00964 4.08273 R12 4.51630 0.00027 0.00000 0.02068 0.02064 4.53694 R13 2.07858 -0.00003 0.00000 0.00145 0.00145 2.08003 R14 2.11999 0.00005 0.00000 0.00052 0.00052 2.12051 R15 2.12919 0.00015 0.00000 -0.00086 -0.00086 2.12833 R16 2.87627 -0.00087 0.00000 0.00148 0.00154 2.87781 R17 2.12633 -0.00074 0.00000 -0.00501 -0.00469 2.12164 R18 2.12686 -0.00002 0.00000 0.00047 0.00047 2.12732 R19 4.05648 0.00094 0.00000 0.09890 0.09912 4.15560 R20 2.81504 -0.00020 0.00000 -0.00042 -0.00042 2.81462 R21 2.66269 -0.00029 0.00000 -0.00012 -0.00011 2.66259 R22 2.31010 -0.00426 0.00000 -0.00436 -0.00436 2.30574 R23 2.66302 0.00010 0.00000 -0.00076 -0.00097 2.66205 R24 2.06440 0.00070 0.00000 0.00139 0.00121 2.06561 R25 2.81406 -0.00024 0.00000 0.00006 0.00005 2.81411 R26 2.06396 0.00037 0.00000 0.00147 0.00142 2.06539 R27 2.65965 0.00077 0.00000 0.00303 0.00304 2.66269 R28 2.30881 -0.00211 0.00000 -0.00249 -0.00249 2.30632 A1 2.06102 0.00147 0.00000 0.00445 0.00417 2.06519 A2 2.11387 -0.00159 0.00000 -0.00797 -0.00782 2.10605 A3 2.09452 0.00013 0.00000 0.00408 0.00421 2.09874 A4 2.08941 0.00056 0.00000 0.00309 0.00312 2.09253 A5 2.10531 -0.00019 0.00000 -0.00549 -0.00549 2.09982 A6 1.68217 -0.00049 0.00000 0.00218 0.00236 1.68454 A7 2.15298 -0.00019 0.00000 0.00187 0.00188 2.15486 A8 2.02504 -0.00035 0.00000 0.00120 0.00118 2.02621 A9 1.73135 -0.00058 0.00000 -0.01508 -0.01504 1.71631 A10 1.42454 -0.00034 0.00000 -0.00518 -0.00494 1.41960 A11 1.63197 0.00100 0.00000 0.01583 0.01561 1.64757 A12 1.44306 0.00033 0.00000 0.00691 0.00664 1.44971 A13 2.08998 0.00054 0.00000 0.00503 0.00504 2.09501 A14 2.07927 -0.00022 0.00000 0.00718 0.00703 2.08630 A15 1.69003 0.00003 0.00000 0.00121 0.00139 1.69141 A16 2.16397 0.00012 0.00000 -0.00118 -0.00114 2.16283 A17 2.03973 -0.00039 0.00000 -0.00884 -0.00869 2.03104 A18 1.70872 -0.00021 0.00000 0.00169 0.00159 1.71031 A19 1.44080 -0.00022 0.00000 -0.00777 -0.00775 1.43305 A20 1.67409 0.00034 0.00000 -0.01137 -0.01164 1.66245 A21 1.44937 0.00011 0.00000 -0.00295 -0.00309 1.44627 A22 2.06139 0.00062 0.00000 0.00080 0.00060 2.06199 A23 2.07965 0.00218 0.00000 0.02094 0.02106 2.10071 A24 2.12896 -0.00279 0.00000 -0.02145 -0.02137 2.10759 A25 1.92831 0.00023 0.00000 -0.00450 -0.00442 1.92389 A26 1.86827 0.00032 0.00000 0.00405 0.00445 1.87272 A27 1.97962 -0.00071 0.00000 0.00178 0.00096 1.98058 A28 1.85999 -0.00015 0.00000 -0.00085 -0.00098 1.85901 A29 1.92049 0.00037 0.00000 -0.00195 -0.00152 1.91896 A30 1.90242 -0.00004 0.00000 0.00159 0.00164 1.90406 A31 1.98491 -0.00093 0.00000 -0.00251 -0.00325 1.98166 A32 1.91243 0.00028 0.00000 0.00709 0.00672 1.91915 A33 1.88396 0.00035 0.00000 -0.00482 -0.00448 1.87948 A34 1.91600 0.00047 0.00000 -0.00095 -0.00004 1.91596 A35 1.90445 -0.00003 0.00000 0.00117 0.00121 1.90566 A36 1.85751 -0.00009 0.00000 0.00009 -0.00008 1.85743 A37 1.80392 -0.00005 0.00000 -0.02999 -0.03048 1.77344 A38 1.90352 0.00019 0.00000 -0.00068 -0.00072 1.90281 A39 2.35315 -0.00025 0.00000 -0.00138 -0.00137 2.35178 A40 2.02650 0.00006 0.00000 0.00203 0.00204 2.02854 A41 1.79035 -0.00003 0.00000 -0.02759 -0.02746 1.76289 A42 1.86896 -0.00065 0.00000 0.00156 0.00143 1.87039 A43 1.86609 -0.00005 0.00000 0.00105 0.00104 1.86712 A44 2.09180 0.00049 0.00000 0.00938 0.00985 2.10164 A45 2.20890 -0.00031 0.00000 -0.00549 -0.00597 2.20293 A46 1.88780 -0.00042 0.00000 -0.00354 -0.00373 1.88407 A47 1.74165 -0.00046 0.00000 -0.00821 -0.00806 1.73358 A48 1.86715 0.00015 0.00000 0.00053 0.00060 1.86775 A49 2.19693 0.00005 0.00000 0.00371 0.00370 2.20063 A50 2.10691 -0.00015 0.00000 -0.00215 -0.00221 2.10470 A51 1.90414 -0.00021 0.00000 -0.00148 -0.00154 1.90260 A52 2.35263 -0.00036 0.00000 -0.00122 -0.00119 2.35144 A53 2.02640 0.00057 0.00000 0.00270 0.00273 2.02913 A54 1.88384 -0.00009 0.00000 0.00064 0.00059 1.88443 A55 0.98352 -0.00032 0.00000 -0.01194 -0.01206 0.97146 A56 1.79603 0.00008 0.00000 0.01272 0.01160 1.80764 D1 -2.96111 0.00026 0.00000 0.00508 0.00491 -2.95619 D2 0.57032 0.00027 0.00000 0.00835 0.00813 0.57845 D3 -1.13861 -0.00058 0.00000 -0.01057 -0.01058 -1.14920 D4 -1.21459 0.00009 0.00000 0.00159 0.00177 -1.21282 D5 0.00292 0.00039 0.00000 0.00913 0.00902 0.01194 D6 -2.74884 0.00039 0.00000 0.01239 0.01224 -2.73660 D7 1.82541 -0.00045 0.00000 -0.00653 -0.00647 1.81894 D8 1.74943 0.00022 0.00000 0.00563 0.00588 1.75531 D9 -0.03120 0.00013 0.00000 0.01938 0.01951 -0.01169 D10 2.94020 -0.00012 0.00000 0.01905 0.01919 2.95940 D11 -2.99726 0.00019 0.00000 0.01665 0.01668 -2.98058 D12 -0.02586 -0.00006 0.00000 0.01632 0.01637 -0.00949 D13 -0.45774 0.00048 0.00000 -0.05342 -0.05333 -0.51107 D14 -2.60922 0.00032 0.00000 -0.05578 -0.05605 -2.66527 D15 1.65798 0.00009 0.00000 -0.05698 -0.05703 1.60095 D16 3.05997 0.00030 0.00000 -0.05075 -0.05072 3.00925 D17 0.90849 0.00013 0.00000 -0.05310 -0.05344 0.85505 D18 -1.10751 -0.00010 0.00000 -0.05431 -0.05442 -1.16192 D19 1.27949 0.00049 0.00000 -0.04209 -0.04200 1.23749 D20 -0.87199 0.00033 0.00000 -0.04445 -0.04472 -0.91671 D21 -2.88798 0.00010 0.00000 -0.04565 -0.04570 -2.93368 D22 1.71737 0.00042 0.00000 -0.04822 -0.04833 1.66904 D23 -0.43411 0.00026 0.00000 -0.05058 -0.05105 -0.48516 D24 -2.45010 0.00003 0.00000 -0.05178 -0.05203 -2.50213 D25 -0.90776 -0.00066 0.00000 -0.01127 -0.01137 -0.91913 D26 1.05340 -0.00097 0.00000 -0.02124 -0.02118 1.03221 D27 1.21385 -0.00034 0.00000 -0.01098 -0.01096 1.20289 D28 -3.10818 -0.00065 0.00000 -0.02095 -0.02078 -3.12895 D29 -3.02588 -0.00057 0.00000 -0.00866 -0.00886 -3.03474 D30 -1.06473 -0.00088 0.00000 -0.01863 -0.01867 -1.08340 D31 2.38203 -0.00031 0.00000 0.02119 0.02067 2.40269 D32 -1.80344 0.00010 0.00000 0.02184 0.02152 -1.78193 D33 0.25221 -0.00026 0.00000 0.02262 0.02226 0.27447 D34 2.96242 0.00010 0.00000 -0.00648 -0.00651 2.95591 D35 -0.00389 -0.00017 0.00000 -0.01058 -0.01058 -0.01447 D36 -0.59589 -0.00018 0.00000 0.00041 0.00064 -0.59524 D37 2.72098 -0.00045 0.00000 -0.00369 -0.00343 2.71756 D38 1.16166 0.00019 0.00000 -0.01051 -0.01056 1.15110 D39 -1.80466 -0.00008 0.00000 -0.01461 -0.01463 -1.81929 D40 1.18496 -0.00011 0.00000 0.00124 0.00117 1.18612 D41 -1.78136 -0.00038 0.00000 -0.00286 -0.00290 -1.78426 D42 2.82663 -0.00010 0.00000 -0.05417 -0.05437 2.77227 D43 -1.43800 0.00002 0.00000 -0.05524 -0.05534 -1.49334 D44 0.66094 -0.00025 0.00000 -0.04942 -0.04965 0.61129 D45 -0.71988 -0.00016 0.00000 -0.04434 -0.04440 -0.76429 D46 1.29867 -0.00003 0.00000 -0.04541 -0.04538 1.25329 D47 -2.88558 -0.00030 0.00000 -0.03959 -0.03969 -2.92526 D48 1.05990 -0.00030 0.00000 -0.05044 -0.05057 1.00933 D49 3.07845 -0.00017 0.00000 -0.05151 -0.05154 3.02691 D50 -1.10579 -0.00044 0.00000 -0.04569 -0.04585 -1.15164 D51 0.64116 -0.00025 0.00000 -0.05277 -0.05289 0.58827 D52 2.65971 -0.00013 0.00000 -0.05385 -0.05387 2.60585 D53 -1.52453 -0.00039 0.00000 -0.04803 -0.04817 -1.57270 D54 -0.95939 0.00078 0.00000 -0.01590 -0.01601 -0.97541 D55 0.98879 0.00063 0.00000 -0.01989 -0.01987 0.96892 D56 -3.07837 0.00026 0.00000 -0.02176 -0.02192 -3.10029 D57 -1.13018 0.00011 0.00000 -0.02576 -0.02578 -1.15596 D58 1.14121 0.00063 0.00000 -0.01057 -0.01086 1.13036 D59 3.08940 0.00048 0.00000 -0.01457 -0.01471 3.07469 D60 -0.13764 0.00019 0.00000 0.07147 0.07137 -0.06627 D61 2.01189 0.00025 0.00000 0.07822 0.07779 2.08968 D62 -2.24188 0.00038 0.00000 0.07845 0.07836 -2.16352 D63 -2.30758 0.00013 0.00000 0.07759 0.07766 -2.22992 D64 -0.15805 0.00018 0.00000 0.08434 0.08407 -0.07398 D65 1.87137 0.00032 0.00000 0.08457 0.08464 1.95601 D66 1.94182 0.00012 0.00000 0.07881 0.07875 2.02058 D67 -2.19183 0.00017 0.00000 0.08555 0.08517 -2.10667 D68 -0.16241 0.00031 0.00000 0.08579 0.08574 -0.07667 D69 0.49573 -0.00043 0.00000 0.04521 0.04458 0.54032 D70 -1.69588 0.00024 0.00000 0.04412 0.04405 -1.65184 D71 2.52850 0.00007 0.00000 0.04318 0.04268 2.57118 D72 -0.34386 0.00034 0.00000 -0.03006 -0.02953 -0.37339 D73 0.49540 -0.00099 0.00000 -0.07249 -0.07229 0.42311 D74 1.97215 -0.00066 0.00000 -0.01863 -0.01858 1.95356 D75 0.00886 0.00009 0.00000 -0.00911 -0.00914 -0.00028 D76 -2.66466 -0.00004 0.00000 -0.01626 -0.01624 -2.68090 D77 -1.17408 -0.00068 0.00000 -0.02588 -0.02583 -1.19991 D78 -3.13736 0.00008 0.00000 -0.01636 -0.01639 3.12943 D79 0.47231 -0.00006 0.00000 -0.02351 -0.02350 0.44881 D80 -0.00537 -0.00008 0.00000 0.01256 0.01257 0.00720 D81 3.13988 -0.00007 0.00000 0.01829 0.01832 -3.12499 D82 -0.05518 -0.00035 0.00000 0.02167 0.02171 -0.03347 D83 -1.91734 0.00028 0.00000 0.03221 0.03211 -1.88523 D84 1.71929 0.00020 0.00000 0.02877 0.02865 1.74795 D85 1.85366 -0.00068 0.00000 -0.00841 -0.00825 1.84541 D86 -0.00851 -0.00006 0.00000 0.00213 0.00216 -0.00635 D87 -2.65505 -0.00014 0.00000 -0.00131 -0.00130 -2.65636 D88 -1.79678 -0.00025 0.00000 0.00475 0.00509 -1.79169 D89 2.62424 0.00037 0.00000 0.01529 0.01550 2.63974 D90 -0.02231 0.00029 0.00000 0.01185 0.01204 -0.01027 D91 -2.54907 0.00078 0.00000 0.06105 0.06127 -2.48780 D92 1.15986 0.00047 0.00000 0.04924 0.04939 1.20925 D93 -1.95876 0.00060 0.00000 0.01251 0.01258 -1.94618 D94 1.18969 0.00045 0.00000 0.01365 0.01372 1.20341 D95 0.00554 0.00001 0.00000 0.00551 0.00548 0.01102 D96 -3.12919 -0.00014 0.00000 0.00665 0.00662 -3.12257 D97 2.68286 0.00015 0.00000 0.01068 0.01067 2.69353 D98 -0.45187 -0.00001 0.00000 0.01183 0.01181 -0.44006 D99 0.00004 0.00004 0.00000 -0.01122 -0.01121 -0.01117 D100 3.13621 0.00016 0.00000 -0.01214 -0.01213 3.12408 Item Value Threshold Converged? Maximum Force 0.007194 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.151238 0.001800 NO RMS Displacement 0.027543 0.001200 NO Predicted change in Energy=-5.176157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082712 -1.547754 -0.033557 2 6 0 -1.804672 -1.776300 0.468193 3 6 0 -2.734143 0.773171 0.431048 4 6 0 -3.559342 -0.235316 -0.059971 5 1 0 -3.635959 -2.349080 -0.546929 6 1 0 -4.486054 0.009260 -0.601204 7 1 0 -2.998567 1.830860 0.267915 8 1 0 -1.333717 -2.765140 0.342407 9 6 0 -1.827103 0.486846 1.579002 10 1 0 -0.987527 1.230887 1.605123 11 1 0 -2.421952 0.642136 2.522670 12 6 0 -1.266483 -0.929057 1.570816 13 1 0 -0.145721 -0.893550 1.514744 14 1 0 -1.520610 -1.433220 2.544730 15 6 0 -1.298646 -1.366586 -2.307508 16 6 0 -0.737110 -0.720063 -1.088861 17 6 0 -1.198278 0.610979 -1.079755 18 6 0 -2.037286 0.789779 -2.297005 19 8 0 -2.081359 -0.426611 -3.006819 20 1 0 0.195383 -1.083530 -0.649364 21 1 0 -0.691171 1.464878 -0.623407 22 8 0 -1.217660 -2.477668 -2.805190 23 8 0 -2.655187 1.722358 -2.784855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391895 0.000000 3 C 2.392500 2.713871 0.000000 4 C 1.396556 2.394255 1.392516 0.000000 5 H 1.100798 2.170751 3.393842 2.170483 0.000000 6 H 2.171609 3.394355 2.172164 1.100702 2.507464 7 H 3.393081 3.804878 1.102378 2.165885 4.306058 8 H 2.163876 1.102464 3.806402 3.393424 2.502867 9 C 2.883834 2.521156 1.490806 2.491667 3.979198 10 H 3.846547 3.317154 2.153746 3.396546 4.945875 11 H 3.430236 3.232761 2.118848 2.955268 4.454618 12 C 2.501097 1.491056 2.520055 2.897921 3.480765 13 H 3.383953 2.150962 3.263784 3.816518 4.307067 14 H 3.016761 2.123771 3.287625 3.517936 3.856404 15 C 2.895957 2.851042 3.760173 3.382594 3.086740 16 C 2.701960 2.163270 2.920276 3.042792 3.369081 17 C 3.050533 2.909115 2.160489 2.707545 3.871452 18 C 3.417627 3.779575 2.815698 2.893405 3.933314 19 O 3.331660 3.738171 3.699261 3.302263 3.487654 20 H 3.367585 2.393550 3.632734 3.894203 4.036247 21 H 3.891445 3.596764 2.400847 3.381498 4.819118 22 O 3.467723 3.398754 4.831243 4.248275 3.311260 23 O 4.294887 4.852453 3.353986 3.474907 4.748351 6 7 8 9 10 6 H 0.000000 7 H 2.507231 0.000000 8 H 4.304060 4.888813 0.000000 9 C 3.471513 2.213064 3.513974 0.000000 10 H 4.312765 2.488448 4.205061 1.122126 0.000000 11 H 3.797319 2.613326 4.188954 1.126264 1.801692 12 C 3.995466 3.509246 2.210139 1.522873 2.178153 13 H 4.912310 4.137115 2.507700 2.176388 2.286928 14 H 4.557577 4.245287 2.580536 2.170996 2.874806 15 C 3.868332 4.443669 2.996537 4.338137 4.706628 16 C 3.850234 3.669092 2.566478 3.124453 3.335636 17 C 3.376470 2.558391 3.665933 2.734926 2.763562 18 C 3.079191 2.930311 4.483186 3.893504 4.064871 19 O 3.429217 4.081829 4.152710 4.682820 5.021332 20 H 4.807532 4.419999 2.479833 3.394429 3.440715 21 H 4.064536 2.500495 4.386196 2.664112 2.260294 22 O 4.660983 5.583817 3.162827 5.327373 5.766906 23 O 3.324923 3.073937 5.627050 4.610365 4.721710 11 12 13 14 15 11 H 0.000000 12 C 2.170203 0.000000 13 H 2.924974 1.122725 0.000000 14 H 2.262743 1.125731 1.800677 0.000000 15 C 5.350458 3.903059 4.020275 4.857770 0.000000 16 C 4.211583 2.719889 2.675555 3.784898 1.489435 17 C 3.804710 3.066250 3.178507 4.173672 2.329852 18 C 4.837255 4.302159 4.576138 5.352670 2.279387 19 O 5.642116 4.676667 4.940572 5.669868 1.408981 20 H 4.459840 2.662727 2.199048 3.642686 2.249819 21 H 3.683790 3.297958 3.229766 4.373104 3.349987 22 O 6.290436 4.642199 4.724438 5.459331 1.220143 23 O 5.421356 5.284920 5.623784 6.296779 3.407292 16 17 18 19 20 16 C 0.000000 17 C 1.408698 0.000000 18 C 2.330170 1.489161 0.000000 19 O 2.360441 2.360084 1.409036 0.000000 20 H 1.093074 2.235819 3.347957 3.342557 0.000000 21 H 2.234441 1.092957 2.251381 3.345296 2.698340 22 O 2.503175 3.537971 3.406794 2.234606 2.930511 23 O 3.538479 2.503021 1.220452 2.235311 4.534212 21 22 23 21 H 0.000000 22 O 4.536632 0.000000 23 O 2.931810 4.439269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858121 -0.729759 1.424357 2 6 0 1.316710 -1.365595 0.274235 3 6 0 1.292521 1.347779 0.320190 4 6 0 0.838317 0.666481 1.446525 5 1 0 0.370507 -1.304077 2.226944 6 1 0 0.327890 1.202794 2.261005 7 1 0 1.130629 2.434473 0.230048 8 1 0 1.182136 -2.453524 0.157072 9 6 0 2.410287 0.775905 -0.483589 10 1 0 2.401411 1.204530 -1.520589 11 1 0 3.372919 1.113156 -0.006020 12 6 0 2.393375 -0.745424 -0.550039 13 1 0 2.297966 -1.077973 -1.618130 14 1 0 3.379389 -1.142893 -0.179817 15 6 0 -1.478007 -1.132193 -0.239109 16 6 0 -0.284672 -0.709830 -1.023951 17 6 0 -0.269661 0.698788 -1.023726 18 6 0 -1.458231 1.147097 -0.246601 19 8 0 -2.156752 0.014907 0.217722 20 1 0 0.124791 -1.359968 -1.801429 21 1 0 0.162173 1.338111 -1.797897 22 8 0 -1.969700 -2.206624 0.065166 23 8 0 -1.931344 2.232452 0.049494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583191 0.8574957 0.6505629 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 468.6106028544 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004226 0.001325 -0.000222 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) = -0.514296271988E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 6 -0.000641260 -0.000820065 -0.000535090 2 6 0.000950184 -0.000267601 0.000594270 3 6 0.000273472 0.000678629 0.000804564 4 6 -0.000732393 0.000376899 -0.000538698 5 1 -0.000040099 -0.000084115 0.000106356 6 1 -0.000056338 -0.000063854 0.000098759 7 1 0.000082001 -0.000013615 -0.000020141 8 1 0.000112262 0.000049041 -0.000107826 9 6 -0.000001112 0.000060933 -0.000181148 10 1 0.000016815 -0.000008057 -0.000181760 11 1 0.000114722 0.000087343 0.000043608 12 6 -0.000109119 0.000026159 -0.000155899 13 1 0.000060597 -0.000272530 0.000287198 14 1 -0.000221301 0.000043940 -0.000042736 15 6 0.000039090 0.000702808 0.000401599 16 6 -0.000039789 0.000318435 0.000143690 17 6 0.000236390 -0.000045576 -0.000260190 18 6 0.000087171 -0.000348713 0.000267565 19 8 -0.000026456 0.000109495 -0.000001467 20 1 0.000064905 0.000071037 -0.000224388 21 1 -0.000047964 -0.000045099 0.000048888 22 8 0.000010719 -0.000717690 -0.000342171 23 8 -0.000132498 0.000162196 -0.000204985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950184 RMS 0.000322278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926934 RMS 0.000142867 Search for a saddle point. Step number 36 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 22 26 27 28 30 31 32 35 36 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 0 0 0 0 Eigenvalues --- -0.06819 0.00040 0.00270 0.00600 0.00718 Eigenvalues --- 0.00798 0.00933 0.01117 0.01226 0.01430 Eigenvalues --- 0.01666 0.01770 0.01975 0.02192 0.02267 Eigenvalues --- 0.02687 0.02964 0.03082 0.03120 0.03349 Eigenvalues --- 0.03422 0.03661 0.03712 0.03900 0.04468 Eigenvalues --- 0.04678 0.05040 0.05254 0.05559 0.06771 Eigenvalues --- 0.07167 0.07604 0.09144 0.10350 0.10727 Eigenvalues --- 0.11707 0.12571 0.14116 0.14643 0.20632 Eigenvalues --- 0.25584 0.27485 0.28564 0.30548 0.31039 Eigenvalues --- 0.31570 0.31878 0.32224 0.32347 0.32503 Eigenvalues --- 0.32778 0.34026 0.36322 0.36818 0.38324 Eigenvalues --- 0.42899 0.47362 0.48533 0.52978 0.55260 Eigenvalues --- 0.74905 0.92998 1.11357 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52232 0.49532 0.19430 0.18286 -0.16388 D87 D88 D98 D97 R23 1 -0.15417 0.15254 0.15169 0.14982 -0.14662 RFO step: Lambda0=9.432362132D-08 Lambda=-2.64663046D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04479935 RMS(Int)= 0.00166454 Iteration 2 RMS(Cart)= 0.00179257 RMS(Int)= 0.00055604 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00055603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63030 0.00093 0.00000 0.00923 0.00925 2.63955 R2 2.63911 0.00077 0.00000 0.00611 0.00651 2.64561 R3 2.08021 0.00003 0.00000 -0.00116 -0.00116 2.07905 R4 2.08335 0.00002 0.00000 -0.00036 -0.00036 2.08299 R5 2.81769 -0.00002 0.00000 -0.00134 -0.00244 2.81525 R6 4.08799 0.00013 0.00000 -0.00580 -0.00589 4.08210 R7 4.52315 0.00008 0.00000 0.02720 0.02687 4.55003 R8 2.63147 0.00083 0.00000 0.00668 0.00703 2.63851 R9 2.08319 -0.00003 0.00000 -0.00061 -0.00061 2.08258 R10 2.81721 -0.00011 0.00000 -0.00349 -0.00322 2.81399 R11 4.08273 0.00017 0.00000 0.00567 0.00544 4.08817 R12 4.53694 -0.00001 0.00000 -0.01151 -0.01153 4.52541 R13 2.08003 -0.00002 0.00000 -0.00104 -0.00104 2.07899 R14 2.12051 0.00000 0.00000 0.00066 0.00066 2.12117 R15 2.12833 -0.00001 0.00000 -0.00015 -0.00015 2.12818 R16 2.87781 0.00020 0.00000 -0.00001 -0.00012 2.87770 R17 2.12164 0.00005 0.00000 -0.00163 -0.00094 2.12071 R18 2.12732 -0.00001 0.00000 0.00127 0.00127 2.12860 R19 4.15560 0.00001 0.00000 0.09827 0.09891 4.25451 R20 2.81462 -0.00006 0.00000 -0.00114 -0.00117 2.81345 R21 2.66259 0.00003 0.00000 0.00005 0.00016 2.66275 R22 2.30574 0.00079 0.00000 0.00405 0.00405 2.30978 R23 2.66205 -0.00005 0.00000 -0.00006 -0.00048 2.66157 R24 2.06561 -0.00003 0.00000 0.00086 0.00076 2.06637 R25 2.81411 -0.00004 0.00000 -0.00049 -0.00053 2.81358 R26 2.06539 -0.00004 0.00000 -0.00046 -0.00033 2.06506 R27 2.66269 -0.00008 0.00000 -0.00057 -0.00047 2.66223 R28 2.30632 0.00027 0.00000 0.00129 0.00129 2.30761 A1 2.06519 -0.00021 0.00000 -0.00425 -0.00503 2.06016 A2 2.10605 0.00007 0.00000 0.00164 0.00202 2.10807 A3 2.09874 0.00015 0.00000 0.00425 0.00460 2.10333 A4 2.09253 -0.00006 0.00000 0.00322 0.00323 2.09576 A5 2.09982 0.00002 0.00000 -0.01232 -0.01204 2.08778 A6 1.68454 0.00005 0.00000 0.00929 0.00973 1.69426 A7 2.15486 0.00002 0.00000 0.00949 0.00937 2.16423 A8 2.02621 0.00005 0.00000 0.00496 0.00475 2.03097 A9 1.71631 0.00004 0.00000 -0.01065 -0.01041 1.70591 A10 1.41960 0.00000 0.00000 0.00640 0.00698 1.42658 A11 1.64757 -0.00010 0.00000 0.01175 0.01082 1.65839 A12 1.44971 -0.00001 0.00000 -0.00297 -0.00392 1.44578 A13 2.09501 -0.00008 0.00000 -0.00227 -0.00234 2.09268 A14 2.08630 0.00007 0.00000 0.01111 0.01088 2.09718 A15 1.69141 0.00001 0.00000 -0.00798 -0.00755 1.68387 A16 2.16283 0.00000 0.00000 -0.00867 -0.00894 2.15389 A17 2.03104 0.00003 0.00000 -0.00185 -0.00162 2.02941 A18 1.71031 0.00004 0.00000 -0.00214 -0.00206 1.70826 A19 1.43305 0.00001 0.00000 -0.01983 -0.01968 1.41337 A20 1.66245 -0.00012 0.00000 -0.00721 -0.00801 1.65444 A21 1.44627 -0.00007 0.00000 0.01029 0.01000 1.45627 A22 2.06199 -0.00013 0.00000 0.00122 0.00079 2.06278 A23 2.10071 0.00001 0.00000 -0.00249 -0.00228 2.09843 A24 2.10759 0.00013 0.00000 0.00219 0.00238 2.10998 A25 1.92389 -0.00005 0.00000 -0.00396 -0.00369 1.92020 A26 1.87272 -0.00004 0.00000 0.00299 0.00380 1.87652 A27 1.98058 0.00012 0.00000 0.00343 0.00162 1.98220 A28 1.85901 0.00003 0.00000 -0.00103 -0.00133 1.85768 A29 1.91896 -0.00005 0.00000 0.00120 0.00191 1.92087 A30 1.90406 0.00000 0.00000 -0.00287 -0.00246 1.90160 A31 1.98166 0.00014 0.00000 0.00329 0.00171 1.98337 A32 1.91915 -0.00004 0.00000 0.00386 0.00267 1.92182 A33 1.87948 -0.00005 0.00000 -0.00746 -0.00655 1.87293 A34 1.91596 -0.00007 0.00000 0.00374 0.00565 1.92161 A35 1.90566 0.00000 0.00000 -0.00449 -0.00434 1.90132 A36 1.85743 0.00001 0.00000 0.00059 0.00040 1.85782 A37 1.77344 0.00000 0.00000 -0.04312 -0.04485 1.72859 A38 1.90281 -0.00003 0.00000 -0.00022 -0.00035 1.90245 A39 2.35178 0.00006 0.00000 0.00118 0.00124 2.35302 A40 2.02854 -0.00003 0.00000 -0.00092 -0.00086 2.02769 A41 1.76289 -0.00006 0.00000 -0.03367 -0.03305 1.72984 A42 1.87039 0.00009 0.00000 0.01161 0.01085 1.88125 A43 1.86712 0.00002 0.00000 0.00064 0.00073 1.86785 A44 2.10164 -0.00009 0.00000 0.00029 0.00106 2.10270 A45 2.20293 0.00005 0.00000 -0.00048 -0.00123 2.20170 A46 1.88407 0.00011 0.00000 -0.00837 -0.00951 1.87456 A47 1.73358 -0.00004 0.00000 0.01938 0.02023 1.75381 A48 1.86775 0.00000 0.00000 -0.00065 -0.00055 1.86720 A49 2.20063 -0.00001 0.00000 0.00076 0.00103 2.20167 A50 2.10470 0.00002 0.00000 -0.00007 -0.00034 2.10436 A51 1.90260 0.00000 0.00000 0.00050 0.00036 1.90295 A52 2.35144 0.00011 0.00000 0.00213 0.00220 2.35364 A53 2.02913 -0.00011 0.00000 -0.00266 -0.00260 2.02653 A54 1.88443 0.00001 0.00000 -0.00016 -0.00016 1.88427 A55 0.97146 -0.00002 0.00000 -0.01321 -0.01367 0.95779 A56 1.80764 -0.00007 0.00000 0.02646 0.02363 1.83126 D1 -2.95619 0.00000 0.00000 0.00707 0.00681 -2.94939 D2 0.57845 -0.00002 0.00000 0.01799 0.01735 0.59580 D3 -1.14920 0.00006 0.00000 0.00106 0.00138 -1.14782 D4 -1.21282 -0.00003 0.00000 0.02506 0.02574 -1.18708 D5 0.01194 0.00004 0.00000 0.01810 0.01784 0.02978 D6 -2.73660 0.00002 0.00000 0.02902 0.02839 -2.70821 D7 1.81894 0.00011 0.00000 0.01209 0.01241 1.83135 D8 1.75531 0.00001 0.00000 0.03609 0.03678 1.79209 D9 -0.01169 0.00000 0.00000 0.01571 0.01588 0.00418 D10 2.95940 0.00004 0.00000 0.02199 0.02204 2.98144 D11 -2.98058 -0.00003 0.00000 0.00500 0.00513 -2.97545 D12 -0.00949 0.00000 0.00000 0.01127 0.01130 0.00181 D13 -0.51107 -0.00013 0.00000 -0.08292 -0.08267 -0.59374 D14 -2.66527 -0.00011 0.00000 -0.09314 -0.09339 -2.75866 D15 1.60095 -0.00007 0.00000 -0.09173 -0.09162 1.50933 D16 3.00925 -0.00013 0.00000 -0.07221 -0.07235 2.93690 D17 0.85505 -0.00011 0.00000 -0.08243 -0.08307 0.77198 D18 -1.16192 -0.00007 0.00000 -0.08102 -0.08131 -1.24323 D19 1.23749 -0.00013 0.00000 -0.06715 -0.06708 1.17041 D20 -0.91671 -0.00012 0.00000 -0.07736 -0.07780 -0.99451 D21 -2.93368 -0.00008 0.00000 -0.07595 -0.07604 -3.00972 D22 1.66904 -0.00011 0.00000 -0.07673 -0.07707 1.59197 D23 -0.48516 -0.00009 0.00000 -0.08694 -0.08779 -0.57295 D24 -2.50213 -0.00006 0.00000 -0.08553 -0.08603 -2.58815 D25 -0.91913 0.00009 0.00000 -0.04303 -0.04300 -0.96213 D26 1.03221 0.00012 0.00000 -0.05229 -0.05228 0.97993 D27 1.20289 0.00004 0.00000 -0.03983 -0.03969 1.16320 D28 -3.12895 0.00007 0.00000 -0.04908 -0.04898 3.10525 D29 -3.03474 0.00008 0.00000 -0.03408 -0.03437 -3.06911 D30 -1.08340 0.00011 0.00000 -0.04333 -0.04366 -1.12706 D31 2.40269 0.00008 0.00000 0.02704 0.02584 2.42854 D32 -1.78193 0.00001 0.00000 0.03727 0.03666 -1.74526 D33 0.27447 0.00006 0.00000 0.04171 0.04097 0.31543 D34 2.95591 -0.00004 0.00000 -0.00759 -0.00757 2.94835 D35 -0.01447 -0.00006 0.00000 -0.01341 -0.01330 -0.02777 D36 -0.59524 0.00004 0.00000 0.01124 0.01172 -0.58353 D37 2.71756 0.00002 0.00000 0.00541 0.00598 2.72354 D38 1.15110 -0.00008 0.00000 0.00051 0.00014 1.15124 D39 -1.81929 -0.00010 0.00000 -0.00531 -0.00560 -1.82488 D40 1.18612 0.00000 0.00000 0.02841 0.02804 1.21416 D41 -1.78426 -0.00002 0.00000 0.02259 0.02231 -1.76196 D42 2.77227 -0.00003 0.00000 -0.07395 -0.07437 2.69790 D43 -1.49334 -0.00005 0.00000 -0.07558 -0.07577 -1.56912 D44 0.61129 0.00000 0.00000 -0.07500 -0.07523 0.53606 D45 -0.76429 0.00002 0.00000 -0.05604 -0.05607 -0.82035 D46 1.25329 0.00000 0.00000 -0.05767 -0.05747 1.19582 D47 -2.92526 0.00005 0.00000 -0.05709 -0.05692 -2.98219 D48 1.00933 0.00001 0.00000 -0.06261 -0.06289 0.94645 D49 3.02691 -0.00001 0.00000 -0.06424 -0.06429 2.96262 D50 -1.15164 0.00004 0.00000 -0.06366 -0.06374 -1.21539 D51 0.58827 -0.00001 0.00000 -0.07271 -0.07277 0.51550 D52 2.60585 -0.00003 0.00000 -0.07434 -0.07417 2.53167 D53 -1.57270 0.00002 0.00000 -0.07377 -0.07363 -1.64633 D54 -0.97541 -0.00017 0.00000 -0.05570 -0.05573 -1.03114 D55 0.96892 -0.00016 0.00000 -0.05096 -0.05098 0.91793 D56 -3.10029 -0.00011 0.00000 -0.05094 -0.05107 3.13182 D57 -1.15596 -0.00009 0.00000 -0.04620 -0.04633 -1.20229 D58 1.13036 -0.00012 0.00000 -0.04717 -0.04743 1.08293 D59 3.07469 -0.00011 0.00000 -0.04243 -0.04269 3.03200 D60 -0.06627 0.00008 0.00000 0.10390 0.10395 0.03769 D61 2.08968 0.00008 0.00000 0.11416 0.11304 2.20272 D62 -2.16352 0.00005 0.00000 0.11441 0.11422 -2.04930 D63 -2.22992 0.00011 0.00000 0.10567 0.10614 -2.12378 D64 -0.07398 0.00011 0.00000 0.11593 0.11523 0.04125 D65 1.95601 0.00008 0.00000 0.11618 0.11641 2.07242 D66 2.02058 0.00011 0.00000 0.10790 0.10810 2.12867 D67 -2.10667 0.00011 0.00000 0.11816 0.11718 -1.98948 D68 -0.07667 0.00008 0.00000 0.11841 0.11836 0.04168 D69 0.54032 0.00011 0.00000 0.08282 0.08146 0.62178 D70 -1.65184 0.00001 0.00000 0.07328 0.07336 -1.57848 D71 2.57118 0.00005 0.00000 0.07631 0.07531 2.64649 D72 -0.37339 -0.00008 0.00000 -0.05453 -0.05318 -0.42658 D73 0.42311 0.00004 0.00000 -0.12225 -0.12179 0.30132 D74 1.95356 0.00006 0.00000 -0.00953 -0.00993 1.94364 D75 -0.00028 -0.00002 0.00000 -0.00876 -0.00876 -0.00904 D76 -2.68090 -0.00002 0.00000 -0.00950 -0.00945 -2.69035 D77 -1.19991 0.00007 0.00000 -0.00544 -0.00577 -1.20568 D78 3.12943 -0.00001 0.00000 -0.00467 -0.00460 3.12483 D79 0.44881 -0.00001 0.00000 -0.00540 -0.00529 0.44352 D80 0.00720 0.00002 0.00000 0.00161 0.00148 0.00868 D81 -3.12499 0.00001 0.00000 -0.00165 -0.00182 -3.12681 D82 -0.03347 0.00003 0.00000 0.06289 0.06312 0.02965 D83 -1.88523 0.00004 0.00000 0.04473 0.04447 -1.84077 D84 1.74795 0.00002 0.00000 0.04474 0.04435 1.79229 D85 1.84541 0.00001 0.00000 0.03006 0.03066 1.87607 D86 -0.00635 0.00001 0.00000 0.01190 0.01201 0.00566 D87 -2.65636 -0.00001 0.00000 0.01191 0.01189 -2.64447 D88 -1.79169 -0.00004 0.00000 0.03114 0.03223 -1.75945 D89 2.63974 -0.00004 0.00000 0.01298 0.01358 2.65332 D90 -0.01027 -0.00006 0.00000 0.01299 0.01346 0.00319 D91 -2.48780 0.00002 0.00000 0.08797 0.08858 -2.39922 D92 1.20925 0.00004 0.00000 0.08671 0.08702 1.29627 D93 -1.94618 -0.00010 0.00000 -0.00976 -0.00910 -1.95528 D94 1.20341 -0.00006 0.00000 -0.00445 -0.00390 1.19951 D95 0.01102 0.00000 0.00000 -0.01136 -0.01155 -0.00053 D96 -3.12257 0.00004 0.00000 -0.00605 -0.00635 -3.12892 D97 2.69353 0.00001 0.00000 -0.01107 -0.01097 2.68256 D98 -0.44006 0.00005 0.00000 -0.00576 -0.00577 -0.44583 D99 -0.01117 -0.00001 0.00000 0.00583 0.00602 -0.00515 D100 3.12408 -0.00004 0.00000 0.00164 0.00194 3.12603 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.219363 0.001800 NO RMS Displacement 0.044870 0.001200 NO Predicted change in Energy=-1.786113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089027 -1.536683 -0.055769 2 6 0 -1.805776 -1.775238 0.441598 3 6 0 -2.727293 0.779765 0.453585 4 6 0 -3.564038 -0.219762 -0.046699 5 1 0 -3.645950 -2.327783 -0.579608 6 1 0 -4.501435 0.034535 -0.563376 7 1 0 -2.990909 1.840064 0.309378 8 1 0 -1.327053 -2.756086 0.287449 9 6 0 -1.787762 0.479897 1.569285 10 1 0 -0.915686 1.185890 1.537528 11 1 0 -2.330334 0.686852 2.534207 12 6 0 -1.293597 -0.960472 1.578799 13 1 0 -0.171720 -0.983212 1.595343 14 1 0 -1.636692 -1.458390 2.529142 15 6 0 -1.259607 -1.366326 -2.285308 16 6 0 -0.724822 -0.682167 -1.075968 17 6 0 -1.222328 0.635363 -1.093797 18 6 0 -2.071267 0.763226 -2.310236 19 8 0 -2.072672 -0.464809 -3.000609 20 1 0 0.214329 -1.010926 -0.622530 21 1 0 -0.737797 1.513253 -0.659389 22 8 0 -1.141876 -2.484082 -2.765663 23 8 0 -2.722562 1.664371 -2.815139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396788 0.000000 3 C 2.399213 2.716132 0.000000 4 C 1.399999 2.397796 1.396238 0.000000 5 H 1.100186 2.175869 3.401216 2.175880 0.000000 6 H 2.172852 3.398798 2.176501 1.100152 2.512502 7 H 3.397849 3.806893 1.102055 2.167522 4.311650 8 H 2.170091 1.102271 3.806641 3.398337 2.512472 9 C 2.898393 2.521435 1.489102 2.501216 3.994204 10 H 3.830719 3.280488 2.149835 3.391077 4.927728 11 H 3.496812 3.273540 2.120188 3.000842 4.529317 12 C 2.495476 1.489764 2.519923 2.888909 3.473013 13 H 3.397526 2.151412 3.307968 3.845384 4.313763 14 H 2.966003 2.118213 3.241401 3.447292 3.802274 15 C 2.889056 2.810965 3.776419 3.411214 3.086817 16 C 2.713018 2.160155 2.913188 3.055218 3.389308 17 C 3.046285 2.916992 2.163368 2.703934 3.862456 18 C 3.377579 3.753249 2.840660 2.884134 3.876730 19 O 3.294537 3.692864 3.729470 3.318102 3.436149 20 H 3.392610 2.407772 3.608009 3.903021 4.078934 21 H 3.898044 3.628626 2.394746 3.371404 4.818430 22 O 3.468788 3.351081 4.850752 4.287980 3.327709 23 O 4.242072 4.824702 3.386312 3.452869 4.667712 6 7 8 9 10 6 H 0.000000 7 H 2.510642 0.000000 8 H 4.311400 4.888098 0.000000 9 C 3.480030 2.210200 3.510975 0.000000 10 H 4.312426 2.498570 4.155851 1.122476 0.000000 11 H 3.838518 2.591549 4.231822 1.126184 1.801011 12 C 3.983614 3.512165 2.211998 1.522811 2.179769 13 H 4.943916 4.191947 2.487663 2.180128 2.293868 14 H 4.472052 4.200126 2.608656 2.168203 2.914681 15 C 3.928983 4.473337 2.924903 4.306433 4.609356 16 C 3.878043 3.662783 2.553963 3.078570 3.218140 17 C 3.375631 2.558922 3.663432 2.726883 2.705731 18 C 3.080296 2.977868 4.437046 3.900170 4.039715 19 O 3.476828 4.136618 4.076423 4.675208 4.965694 20 H 4.830623 4.389777 2.499901 3.321893 3.281582 21 H 4.044847 2.474232 4.412594 2.671561 2.228285 22 O 4.741322 5.618989 3.070792 5.290946 5.660151 23 O 3.300180 3.140937 5.577988 4.636810 4.737031 11 12 13 14 15 11 H 0.000000 12 C 2.168250 0.000000 13 H 2.886208 1.122230 0.000000 14 H 2.254601 1.126405 1.801088 0.000000 15 C 5.346936 3.885510 4.048422 4.830072 0.000000 16 C 4.181536 2.729239 2.744531 3.798796 1.488815 17 C 3.793777 3.113605 3.309839 4.204900 2.329774 18 C 4.851967 4.324407 4.681012 5.342660 2.279125 19 O 5.659232 4.671575 5.000514 5.635196 1.409066 20 H 4.395765 2.668751 2.251391 3.682328 2.250250 21 H 3.663082 3.381969 3.411246 4.450326 3.347816 22 O 6.289346 4.606382 4.712980 5.415889 1.222284 23 O 5.452054 5.313985 5.741851 6.284274 3.406771 16 17 18 19 20 16 C 0.000000 17 C 1.408444 0.000000 18 C 2.329269 1.488883 0.000000 19 O 2.359701 2.359957 1.408789 0.000000 20 H 1.093478 2.235249 3.349614 3.344231 0.000000 21 H 2.234631 1.092781 2.250772 3.343042 2.698033 22 O 2.505175 3.540133 3.408254 2.235854 2.933002 23 O 3.538633 2.504513 1.221137 2.233868 4.537629 21 22 23 21 H 0.000000 22 O 4.536337 0.000000 23 O 2.934176 4.439671 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830784 -0.670823 1.448749 2 6 0 1.285181 -1.352786 0.317614 3 6 0 1.317108 1.362780 0.272243 4 6 0 0.850131 0.728846 1.425299 5 1 0 0.329791 -1.208906 2.267213 6 1 0 0.364574 1.303054 2.228328 7 1 0 1.177214 2.448767 0.147395 8 1 0 1.119206 -2.438398 0.223274 9 6 0 2.401465 0.740477 -0.536666 10 1 0 2.336830 1.091631 -1.600840 11 1 0 3.383385 1.118735 -0.135362 12 6 0 2.400593 -0.781554 -0.487959 13 1 0 2.378984 -1.200716 -1.528745 14 1 0 3.364305 -1.132964 -0.022601 15 6 0 -1.460566 -1.142573 -0.246483 16 6 0 -0.273243 -0.702042 -1.029278 17 6 0 -0.280015 0.706384 -1.031024 18 6 0 -1.467368 1.136538 -0.242398 19 8 0 -2.151773 -0.005727 0.217501 20 1 0 0.149387 -1.345995 -1.805424 21 1 0 0.133678 1.351989 -1.809628 22 8 0 -1.939634 -2.225625 0.055959 23 8 0 -1.953815 2.214017 0.063516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567118 0.8595675 0.6518805 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 468.6612311369 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008770 0.000551 -0.001200 Ang= 1.02 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) = -0.514199245048E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 6 0.002020228 0.003244673 0.001843067 2 6 -0.002879331 0.001156662 -0.002001020 3 6 -0.001974984 -0.002537622 -0.002975547 4 6 0.003309631 -0.002009468 0.001636474 5 1 0.000102670 0.000227541 -0.000239067 6 1 0.000098599 0.000317341 -0.000093986 7 1 -0.000302477 0.000114560 0.000132368 8 1 -0.000331853 -0.000074251 0.000072282 9 6 0.000008918 -0.000306084 0.000540844 10 1 0.000110313 -0.000087740 0.000071810 11 1 0.000008476 0.000119549 0.000030573 12 6 0.000247736 -0.000165238 0.000467527 13 1 0.000023647 0.000285509 -0.000109279 14 1 0.000169634 -0.000086105 0.000076710 15 6 0.000063267 -0.002870604 -0.001706003 16 6 0.000148510 -0.001237131 0.000199399 17 6 -0.000542593 0.000407151 0.000940078 18 6 -0.000417251 0.001072854 -0.000997021 19 8 0.000074352 -0.000482976 0.000097982 20 1 -0.000451821 0.000164497 0.000087516 21 1 0.000184257 0.000156970 -0.000192828 22 8 -0.000249179 0.003253093 0.001436552 23 8 0.000579251 -0.000663180 0.000681570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309631 RMS 0.001208637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563454 RMS 0.000542786 Search for a saddle point. Step number 37 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 23 25 26 29 30 32 33 34 36 37 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 0 0 0 0 0 Eigenvalues --- -0.06910 -0.00054 0.00098 0.00334 0.00735 Eigenvalues --- 0.00801 0.00928 0.01120 0.01192 0.01409 Eigenvalues --- 0.01665 0.01768 0.01960 0.02205 0.02277 Eigenvalues --- 0.02700 0.02962 0.03082 0.03147 0.03354 Eigenvalues --- 0.03422 0.03658 0.03711 0.03899 0.04482 Eigenvalues --- 0.04674 0.05026 0.05246 0.05570 0.06773 Eigenvalues --- 0.07165 0.07606 0.09239 0.10331 0.10785 Eigenvalues --- 0.11700 0.12549 0.14122 0.14684 0.20638 Eigenvalues --- 0.25634 0.27478 0.28738 0.30535 0.31112 Eigenvalues --- 0.31582 0.31880 0.32224 0.32344 0.32504 Eigenvalues --- 0.32774 0.34071 0.36333 0.36821 0.38700 Eigenvalues --- 0.42963 0.47519 0.48624 0.54227 0.55285 Eigenvalues --- 0.74936 0.93247 1.11616 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51538 0.49834 0.18716 0.18166 -0.16806 D87 D97 D98 D88 D89 1 -0.15599 0.15129 0.15071 0.15060 0.14621 RFO step: Lambda0=2.718290259D-06 Lambda=-5.48515340D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.03371703 RMS(Int)= 0.00127357 Iteration 2 RMS(Cart)= 0.00110612 RMS(Int)= 0.00047464 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00047463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 -0.00321 0.00000 -0.02031 -0.02052 2.61903 R2 2.64561 -0.00319 0.00000 -0.01587 -0.01604 2.62958 R3 2.07905 -0.00010 0.00000 0.00214 0.00214 2.08119 R4 2.08299 -0.00009 0.00000 0.00027 0.00027 2.08326 R5 2.81525 -0.00009 0.00000 -0.00247 -0.00313 2.81212 R6 4.08210 -0.00052 0.00000 -0.04072 -0.04092 4.04118 R7 4.55003 -0.00034 0.00000 0.09946 0.09933 4.64936 R8 2.63851 -0.00311 0.00000 -0.03110 -0.03105 2.60746 R9 2.08258 0.00017 0.00000 -0.00088 -0.00088 2.08171 R10 2.81399 0.00050 0.00000 0.00400 0.00421 2.81821 R11 4.08817 -0.00059 0.00000 0.09645 0.09639 4.18456 R12 4.52541 0.00009 0.00000 -0.01034 -0.01018 4.51523 R13 2.07899 0.00003 0.00000 0.00397 0.00397 2.08296 R14 2.12117 0.00003 0.00000 -0.00305 -0.00305 2.11812 R15 2.12818 0.00004 0.00000 0.00310 0.00310 2.13128 R16 2.87770 -0.00061 0.00000 0.00168 0.00207 2.87976 R17 2.12071 -0.00002 0.00000 -0.00423 -0.00473 2.11597 R18 2.12860 0.00005 0.00000 0.00292 0.00292 2.13152 R19 4.25451 0.00024 0.00000 0.20942 0.20981 4.46432 R20 2.81345 0.00016 0.00000 0.00891 0.00894 2.82240 R21 2.66275 -0.00034 0.00000 -0.00298 -0.00299 2.65976 R22 2.30978 -0.00356 0.00000 -0.01969 -0.01969 2.29009 R23 2.66157 0.00011 0.00000 -0.00755 -0.00773 2.65385 R24 2.06637 -0.00018 0.00000 0.00091 0.00163 2.06800 R25 2.81358 0.00021 0.00000 -0.00642 -0.00642 2.80716 R26 2.06506 0.00001 0.00000 -0.00347 -0.00331 2.06175 R27 2.66223 0.00011 0.00000 0.00170 0.00164 2.66387 R28 2.30761 -0.00108 0.00000 -0.00929 -0.00929 2.29832 A1 2.06016 0.00076 0.00000 0.00625 0.00609 2.06624 A2 2.10807 -0.00027 0.00000 0.01397 0.01365 2.12172 A3 2.10333 -0.00050 0.00000 -0.01391 -0.01433 2.08900 A4 2.09576 0.00018 0.00000 -0.00563 -0.00585 2.08991 A5 2.08778 -0.00007 0.00000 -0.00941 -0.00945 2.07832 A6 1.69426 -0.00012 0.00000 0.00653 0.00708 1.70134 A7 2.16423 -0.00010 0.00000 -0.00414 -0.00452 2.15971 A8 2.03097 -0.00013 0.00000 0.01533 0.01563 2.04660 A9 1.70591 -0.00020 0.00000 -0.03340 -0.03370 1.67221 A10 1.42658 0.00000 0.00000 -0.02328 -0.02319 1.40339 A11 1.65839 0.00038 0.00000 0.02634 0.02603 1.68442 A12 1.44578 0.00011 0.00000 0.03303 0.03307 1.47885 A13 2.09268 0.00034 0.00000 0.02089 0.01943 2.11211 A14 2.09718 -0.00029 0.00000 -0.00979 -0.01014 2.08705 A15 1.68387 0.00001 0.00000 -0.02683 -0.02643 1.65743 A16 2.15389 0.00005 0.00000 -0.02612 -0.02645 2.12744 A17 2.02941 -0.00012 0.00000 0.01196 0.01178 2.04119 A18 1.70826 -0.00017 0.00000 -0.04610 -0.04583 1.66243 A19 1.41337 -0.00006 0.00000 -0.03822 -0.03785 1.37552 A20 1.65444 0.00032 0.00000 0.01193 0.01148 1.66592 A21 1.45627 0.00015 0.00000 0.00878 0.00890 1.46518 A22 2.06278 0.00060 0.00000 0.00834 0.00851 2.07129 A23 2.09843 0.00002 0.00000 -0.01083 -0.01133 2.08710 A24 2.10998 -0.00063 0.00000 0.00830 0.00787 2.11785 A25 1.92020 0.00013 0.00000 0.00889 0.00869 1.92888 A26 1.87652 0.00021 0.00000 -0.01536 -0.01534 1.86118 A27 1.98220 -0.00045 0.00000 0.00173 0.00141 1.98361 A28 1.85768 -0.00010 0.00000 0.00315 0.00328 1.86096 A29 1.92087 0.00025 0.00000 0.01642 0.01647 1.93734 A30 1.90160 -0.00002 0.00000 -0.01589 -0.01605 1.88556 A31 1.98337 -0.00053 0.00000 -0.00466 -0.00457 1.97880 A32 1.92182 0.00015 0.00000 0.01414 0.01350 1.93533 A33 1.87293 0.00014 0.00000 -0.00692 -0.00708 1.86585 A34 1.92161 0.00029 0.00000 0.01600 0.01615 1.93776 A35 1.90132 0.00000 0.00000 -0.01137 -0.01144 1.88988 A36 1.85782 -0.00003 0.00000 -0.00860 -0.00831 1.84951 A37 1.72859 -0.00014 0.00000 -0.01314 -0.01353 1.71507 A38 1.90245 0.00028 0.00000 0.00061 -0.00005 1.90241 A39 2.35302 -0.00024 0.00000 -0.00318 -0.00307 2.34995 A40 2.02769 -0.00004 0.00000 0.00276 0.00287 2.03056 A41 1.72984 0.00022 0.00000 -0.00753 -0.00786 1.72198 A42 1.88125 -0.00030 0.00000 0.00479 0.00499 1.88623 A43 1.86785 -0.00018 0.00000 -0.00546 -0.00576 1.86209 A44 2.10270 0.00023 0.00000 -0.01221 -0.01330 2.08941 A45 2.20170 -0.00005 0.00000 -0.02089 -0.02318 2.17852 A46 1.87456 -0.00040 0.00000 -0.00864 -0.00908 1.86548 A47 1.75381 0.00011 0.00000 -0.00678 -0.00673 1.74708 A48 1.86720 -0.00005 0.00000 0.00758 0.00742 1.87462 A49 2.20167 0.00007 0.00000 0.00823 0.00678 2.20845 A50 2.10436 -0.00006 0.00000 0.01934 0.01815 2.12251 A51 1.90295 0.00006 0.00000 -0.00207 -0.00261 1.90034 A52 2.35364 -0.00033 0.00000 -0.00009 0.00018 2.35381 A53 2.02653 0.00027 0.00000 0.00217 0.00245 2.02898 A54 1.88427 -0.00012 0.00000 -0.00009 -0.00097 1.88330 A55 0.95779 0.00005 0.00000 -0.03123 -0.03083 0.92696 A56 1.83126 0.00026 0.00000 -0.07507 -0.07547 1.75580 D1 -2.94939 0.00005 0.00000 0.03216 0.03224 -2.91715 D2 0.59580 0.00015 0.00000 0.02783 0.02778 0.62358 D3 -1.14782 -0.00021 0.00000 -0.00484 -0.00470 -1.15252 D4 -1.18708 0.00012 0.00000 -0.00804 -0.00780 -1.19488 D5 0.02978 -0.00006 0.00000 0.07451 0.07467 0.10445 D6 -2.70821 0.00004 0.00000 0.07018 0.07021 -2.63801 D7 1.83135 -0.00032 0.00000 0.03751 0.03773 1.86908 D8 1.79209 0.00001 0.00000 0.03431 0.03463 1.82672 D9 0.00418 0.00004 0.00000 -0.03192 -0.03196 -0.02778 D10 2.98144 -0.00006 0.00000 0.00830 0.00774 2.98918 D11 -2.97545 0.00013 0.00000 -0.07685 -0.07625 -3.05169 D12 0.00181 0.00003 0.00000 -0.03663 -0.03654 -0.03473 D13 -0.59374 0.00031 0.00000 0.00499 0.00500 -0.58873 D14 -2.75866 0.00021 0.00000 -0.02363 -0.02366 -2.78232 D15 1.50933 0.00008 0.00000 -0.01695 -0.01683 1.49250 D16 2.93690 0.00034 0.00000 0.00528 0.00531 2.94221 D17 0.77198 0.00024 0.00000 -0.02333 -0.02335 0.74862 D18 -1.24323 0.00011 0.00000 -0.01666 -0.01652 -1.25974 D19 1.17041 0.00039 0.00000 0.02644 0.02669 1.19710 D20 -0.99451 0.00028 0.00000 -0.00217 -0.00198 -0.99649 D21 -3.00972 0.00016 0.00000 0.00450 0.00486 -3.00485 D22 1.59197 0.00024 0.00000 0.01785 0.01743 1.60940 D23 -0.57295 0.00014 0.00000 -0.01076 -0.01123 -0.58418 D24 -2.58815 0.00002 0.00000 -0.00409 -0.00440 -2.59255 D25 -0.96213 -0.00033 0.00000 0.00754 0.00768 -0.95444 D26 0.97993 -0.00052 0.00000 -0.00007 -0.00034 0.97959 D27 1.16320 -0.00022 0.00000 -0.00443 -0.00431 1.15889 D28 3.10525 -0.00041 0.00000 -0.01204 -0.01233 3.09292 D29 -3.06911 -0.00031 0.00000 0.01083 0.01060 -3.05851 D30 -1.12706 -0.00050 0.00000 0.00323 0.00257 -1.12448 D31 2.42854 -0.00016 0.00000 0.00504 0.00573 2.43426 D32 -1.74526 0.00004 0.00000 -0.01912 -0.01826 -1.76352 D33 0.31543 -0.00012 0.00000 -0.00579 -0.00512 0.31032 D34 2.94835 0.00010 0.00000 -0.05817 -0.05880 2.88955 D35 -0.02777 0.00014 0.00000 -0.09679 -0.09735 -0.12513 D36 -0.58353 -0.00013 0.00000 0.01191 0.01181 -0.57172 D37 2.72354 -0.00008 0.00000 -0.02671 -0.02674 2.69679 D38 1.15124 0.00020 0.00000 0.00757 0.00744 1.15868 D39 -1.82488 0.00024 0.00000 -0.03105 -0.03111 -1.85600 D40 1.21416 -0.00012 0.00000 -0.00317 -0.00308 1.21109 D41 -1.76196 -0.00007 0.00000 -0.04180 -0.04163 -1.80359 D42 2.69790 -0.00006 0.00000 0.04376 0.04372 2.74161 D43 -1.56912 0.00000 0.00000 0.04363 0.04356 -1.52555 D44 0.53606 -0.00016 0.00000 0.01408 0.01398 0.55004 D45 -0.82035 -0.00018 0.00000 0.11355 0.11343 -0.70692 D46 1.19582 -0.00011 0.00000 0.11343 0.11328 1.30910 D47 -2.98219 -0.00028 0.00000 0.08388 0.08369 -2.89849 D48 0.94645 -0.00022 0.00000 0.06984 0.06965 1.01610 D49 2.96262 -0.00016 0.00000 0.06972 0.06950 3.03212 D50 -1.21539 -0.00032 0.00000 0.04017 0.03991 -1.17547 D51 0.51550 -0.00014 0.00000 0.07185 0.07207 0.58756 D52 2.53167 -0.00007 0.00000 0.07173 0.07191 2.60358 D53 -1.64633 -0.00024 0.00000 0.04218 0.04233 -1.60401 D54 -1.03114 0.00070 0.00000 0.00577 0.00579 -1.02534 D55 0.91793 0.00057 0.00000 0.00850 0.00830 0.92623 D56 3.13182 0.00038 0.00000 0.00046 -0.00027 3.13156 D57 -1.20229 0.00025 0.00000 0.00320 0.00224 -1.20006 D58 1.08293 0.00046 0.00000 -0.00650 -0.00692 1.07601 D59 3.03200 0.00033 0.00000 -0.00376 -0.00441 3.02759 D60 0.03769 -0.00013 0.00000 -0.02099 -0.02094 0.01675 D61 2.20272 -0.00010 0.00000 0.00661 0.00631 2.20903 D62 -2.04930 0.00003 0.00000 -0.00129 -0.00135 -2.05065 D63 -2.12378 -0.00016 0.00000 -0.04658 -0.04654 -2.17032 D64 0.04125 -0.00014 0.00000 -0.01897 -0.01929 0.02197 D65 2.07242 -0.00001 0.00000 -0.02688 -0.02695 2.04547 D66 2.12867 -0.00017 0.00000 -0.05047 -0.05033 2.07834 D67 -1.98948 -0.00014 0.00000 -0.02286 -0.02308 -2.01256 D68 0.04168 -0.00001 0.00000 -0.03077 -0.03074 0.01094 D69 0.62178 -0.00026 0.00000 -0.00618 -0.00555 0.61622 D70 -1.57848 0.00011 0.00000 -0.02188 -0.02165 -1.60014 D71 2.64649 -0.00003 0.00000 -0.01191 -0.01173 2.63476 D72 -0.42658 0.00018 0.00000 0.00662 0.00593 -0.42065 D73 0.30132 -0.00029 0.00000 -0.03552 -0.03468 0.26663 D74 1.94364 -0.00026 0.00000 0.04643 0.04660 1.99024 D75 -0.00904 0.00004 0.00000 0.04581 0.04592 0.03689 D76 -2.69035 0.00006 0.00000 0.12542 0.12610 -2.56425 D77 -1.20568 -0.00024 0.00000 0.08099 0.08085 -1.12483 D78 3.12483 0.00005 0.00000 0.08037 0.08017 -3.07818 D79 0.44352 0.00007 0.00000 0.15998 0.16035 0.60387 D80 0.00868 -0.00003 0.00000 -0.06772 -0.06780 -0.05912 D81 -3.12681 -0.00004 0.00000 -0.09500 -0.09497 3.06141 D82 0.02965 -0.00014 0.00000 -0.00559 -0.00544 0.02421 D83 -1.84077 -0.00008 0.00000 0.00245 0.00284 -1.83792 D84 1.79229 0.00001 0.00000 -0.07585 -0.07568 1.71662 D85 1.87607 -0.00008 0.00000 -0.01441 -0.01469 1.86138 D86 0.00566 -0.00003 0.00000 -0.00637 -0.00641 -0.00075 D87 -2.64447 0.00006 0.00000 -0.08467 -0.08493 -2.72940 D88 -1.75945 -0.00001 0.00000 -0.09653 -0.09635 -1.85580 D89 2.65332 0.00004 0.00000 -0.08848 -0.08807 2.56525 D90 0.00319 0.00013 0.00000 -0.16678 -0.16659 -0.16340 D91 -2.39922 -0.00001 0.00000 -0.00428 -0.00606 -2.40528 D92 1.29627 0.00003 0.00000 0.08662 0.08398 1.38024 D93 -1.95528 0.00041 0.00000 -0.02532 -0.02471 -1.97999 D94 1.19951 0.00027 0.00000 -0.02606 -0.02584 1.17368 D95 -0.00053 0.00001 0.00000 -0.03506 -0.03500 -0.03553 D96 -3.12892 -0.00014 0.00000 -0.03580 -0.03613 3.11813 D97 2.68256 -0.00003 0.00000 0.03446 0.03518 2.71774 D98 -0.44583 -0.00017 0.00000 0.03372 0.03406 -0.41178 D99 -0.00515 0.00002 0.00000 0.06375 0.06374 0.05859 D100 3.12603 0.00012 0.00000 0.06432 0.06462 -3.09254 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.182696 0.001800 NO RMS Displacement 0.033887 0.001200 NO Predicted change in Energy=-2.005041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063300 -1.516926 -0.052941 2 6 0 -1.785043 -1.753682 0.427479 3 6 0 -2.735715 0.786759 0.465303 4 6 0 -3.540528 -0.209817 -0.047511 5 1 0 -3.654531 -2.311520 -0.534574 6 1 0 -4.490866 0.024603 -0.554330 7 1 0 -2.960774 1.849243 0.280966 8 1 0 -1.302941 -2.727684 0.242508 9 6 0 -1.808994 0.477753 1.592145 10 1 0 -0.964710 1.214473 1.619740 11 1 0 -2.396863 0.624896 2.543327 12 6 0 -1.284996 -0.953159 1.577950 13 1 0 -0.166252 -0.971755 1.620981 14 1 0 -1.640243 -1.469383 2.515814 15 6 0 -1.279761 -1.382724 -2.287854 16 6 0 -0.716185 -0.691428 -1.089866 17 6 0 -1.198789 0.627036 -1.120827 18 6 0 -2.055090 0.758636 -2.327516 19 8 0 -2.041135 -0.462202 -3.032139 20 1 0 0.262752 -0.989568 -0.702089 21 1 0 -0.742970 1.496856 -0.645444 22 8 0 -1.238555 -2.516120 -2.714860 23 8 0 -2.720385 1.652991 -2.814036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385929 0.000000 3 C 2.383873 2.712756 0.000000 4 C 1.391513 2.385553 1.379807 0.000000 5 H 1.101319 2.175250 3.382796 2.160412 0.000000 6 H 2.160011 3.383448 2.168200 1.102252 2.481394 7 H 3.384242 3.792740 1.101592 2.164195 4.296318 8 H 2.156870 1.102414 3.801813 3.380911 2.511379 9 C 2.873732 2.517205 1.491331 2.481821 3.963456 10 H 3.829162 3.302178 2.156878 3.382775 4.930399 11 H 3.431056 3.241723 2.111682 2.952483 4.435960 12 C 2.477904 1.488109 2.523863 2.877865 3.452912 13 H 3.390002 2.157855 3.321159 3.840593 4.313870 14 H 2.936981 2.112566 3.239572 3.430484 3.751189 15 C 2.862491 2.786746 3.795567 3.392037 3.094542 16 C 2.695479 2.138499 2.946538 3.048831 3.401018 17 C 3.035351 2.899787 2.214376 2.708519 3.874207 18 C 3.371699 3.738270 2.874696 2.888400 3.898552 19 O 3.321578 3.701684 3.778154 3.349610 3.501550 20 H 3.429595 2.460337 3.675452 3.937185 4.137720 21 H 3.849399 3.578139 2.389357 3.331155 4.795123 22 O 3.378446 3.279368 4.823270 4.211041 3.260744 23 O 4.217773 4.794550 3.391852 3.434582 4.667540 6 7 8 9 10 6 H 0.000000 7 H 2.523531 0.000000 8 H 4.286362 4.868074 0.000000 9 C 3.464843 2.219633 3.514603 0.000000 10 H 4.310005 2.485865 4.189483 1.120862 0.000000 11 H 3.786908 2.633496 4.210727 1.127825 1.803240 12 C 3.972435 3.513383 2.220960 1.523904 2.191565 13 H 4.942367 4.190826 2.505101 2.191006 2.327473 14 H 4.447901 4.213268 2.620117 2.161707 2.909016 15 C 3.911122 4.457606 2.865691 4.335418 4.702551 16 C 3.879139 3.656825 2.503166 3.123203 3.322076 17 C 3.394351 2.561914 3.622661 2.784753 2.812576 18 C 3.100967 2.968815 4.396040 3.937410 4.120382 19 O 3.518195 4.143088 4.049772 4.724553 5.060624 20 H 4.862845 4.406401 2.522837 3.421793 3.428608 21 H 4.027723 2.429211 4.353018 2.679885 2.293463 22 O 4.658400 5.567531 2.965625 5.276264 5.725476 23 O 3.300383 3.110521 5.526475 4.650403 4.788848 11 12 13 14 15 11 H 0.000000 12 C 2.158346 0.000000 13 H 2.894070 1.119725 0.000000 14 H 2.226933 1.127952 1.794716 0.000000 15 C 5.349650 3.889601 4.085069 4.817954 0.000000 16 C 4.213962 2.740309 2.780234 3.802633 1.493547 17 C 3.855050 3.128554 3.337630 4.220783 2.325434 18 C 4.884650 4.333123 4.706653 5.347336 2.277746 19 O 5.691585 4.697415 5.042455 5.652867 1.407484 20 H 4.495861 2.755981 2.362418 3.769153 2.246902 21 H 3.696476 3.352589 3.400490 4.426875 3.358219 22 O 6.233473 4.568722 4.725929 5.349482 1.211866 23 O 5.464704 5.304895 5.751719 6.270824 3.401152 16 17 18 19 20 16 C 0.000000 17 C 1.404355 0.000000 18 C 2.329620 1.485486 0.000000 19 O 2.362301 2.355653 1.409657 0.000000 20 H 1.094338 2.219201 3.327254 3.318907 0.000000 21 H 2.233118 1.091030 2.257430 3.349545 2.682721 22 O 2.498595 3.524479 3.397174 2.227865 2.938627 23 O 3.533537 2.496958 1.216220 2.232261 4.510271 21 22 23 21 H 0.000000 22 O 4.542253 0.000000 23 O 2.938935 4.425737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825193 -0.680251 1.411566 2 6 0 1.266162 -1.345297 0.278403 3 6 0 1.331774 1.366583 0.299497 4 6 0 0.844561 0.711127 1.411643 5 1 0 0.362453 -1.219419 2.253037 6 1 0 0.367111 1.261928 2.238456 7 1 0 1.153841 2.443676 0.152134 8 1 0 1.066996 -2.423607 0.164838 9 6 0 2.429724 0.747595 -0.497641 10 1 0 2.430884 1.150264 -1.543676 11 1 0 3.398472 1.077660 -0.023749 12 6 0 2.400228 -0.776023 -0.498958 13 1 0 2.408800 -1.177104 -1.544350 14 1 0 3.348883 -1.148707 -0.015807 15 6 0 -1.463656 -1.142683 -0.244086 16 6 0 -0.283989 -0.698258 -1.045058 17 6 0 -0.300837 0.705994 -1.042764 18 6 0 -1.480661 1.134995 -0.248636 19 8 0 -2.184675 -0.009661 0.177109 20 1 0 0.073632 -1.317525 -1.873424 21 1 0 0.159783 1.362276 -1.782676 22 8 0 -1.891074 -2.217304 0.118022 23 8 0 -1.946982 2.207947 0.083798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665327 0.8598069 0.6520561 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 469.0275692902 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002612 0.000064 -0.000426 Ang= -0.30 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) = -0.493626542019E-01 A.U. after 15 cycles NFock= 14 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 6 -0.007076730 -0.009440014 -0.000662688 2 6 0.007268798 -0.004477647 0.001191375 3 6 0.008150813 0.007096944 0.002154690 4 6 -0.013356679 0.002315766 -0.001937671 5 1 0.002218610 -0.000285551 -0.002325864 6 1 0.001130779 0.001171960 -0.001195479 7 1 -0.001618146 0.000023404 0.001985188 8 1 0.000231198 -0.000758747 0.002070844 9 6 -0.001495055 0.000664161 0.000010963 10 1 0.000726885 -0.000875680 -0.000822862 11 1 0.000689360 0.001347976 0.000007375 12 6 0.000392510 0.000577871 0.001953665 13 1 0.000932466 0.001387557 -0.001673653 14 1 0.000484697 -0.000329733 -0.000095319 15 6 -0.000884062 0.014484989 0.007117710 16 6 0.003728450 0.003453545 -0.005756080 17 6 0.000344470 0.000207185 0.003709172 18 6 0.005225457 -0.005058623 0.002869929 19 8 -0.002540025 0.000326192 0.000338813 20 1 -0.002773434 -0.002459336 0.004083482 21 1 0.000856355 0.000818562 -0.001126220 22 8 0.002365571 -0.017562737 -0.007649580 23 8 -0.005002290 0.007371957 -0.004247789 ------------------------------------------------------------------- Cartesian Forces: Max 0.017562737 RMS 0.004617345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019201325 RMS 0.002197632 Search for a saddle point. Step number 38 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 37 38 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 0 0 0 0 0 0 Eigenvalues --- -0.06920 -0.00039 0.00251 0.00675 0.00769 Eigenvalues --- 0.00822 0.00946 0.01121 0.01246 0.01403 Eigenvalues --- 0.01665 0.01766 0.01953 0.02207 0.02270 Eigenvalues --- 0.02696 0.02937 0.03081 0.03138 0.03352 Eigenvalues --- 0.03407 0.03651 0.03701 0.03876 0.04470 Eigenvalues --- 0.04647 0.05056 0.05213 0.05575 0.06774 Eigenvalues --- 0.07203 0.07595 0.09172 0.10304 0.10732 Eigenvalues --- 0.11694 0.12523 0.14065 0.14682 0.20609 Eigenvalues --- 0.25601 0.27291 0.28709 0.30583 0.31197 Eigenvalues --- 0.31584 0.31878 0.32225 0.32309 0.32553 Eigenvalues --- 0.32767 0.34060 0.36338 0.36815 0.38788 Eigenvalues --- 0.42948 0.47594 0.48656 0.54847 0.55320 Eigenvalues --- 0.74973 0.93845 1.11648 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51944 0.49813 0.19559 0.17970 -0.17516 D87 D98 D97 R23 D88 1 -0.16165 0.15155 0.15087 -0.14494 0.14111 RFO step: Lambda0=3.154887691D-05 Lambda=-3.50601638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07866105 RMS(Int)= 0.00428043 Iteration 2 RMS(Cart)= 0.00473596 RMS(Int)= 0.00149163 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00149160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61903 0.00885 0.00000 0.02802 0.02823 2.64726 R2 2.62958 0.01003 0.00000 0.02100 0.02245 2.65203 R3 2.08119 0.00003 0.00000 -0.00140 -0.00140 2.07979 R4 2.08326 0.00042 0.00000 0.00046 0.00046 2.08372 R5 2.81212 0.00286 0.00000 0.00948 0.00759 2.81970 R6 4.04118 0.00259 0.00000 0.00920 0.00731 4.04849 R7 4.64936 -0.00009 0.00000 -0.07090 -0.07275 4.57662 R8 2.60746 0.01037 0.00000 0.03775 0.03889 2.64635 R9 2.08171 0.00002 0.00000 0.00038 0.00038 2.08208 R10 2.81821 0.00032 0.00000 -0.00647 -0.00674 2.81147 R11 4.18456 0.00134 0.00000 -0.04166 -0.04167 4.14289 R12 4.51523 0.00055 0.00000 0.05073 0.05083 4.56606 R13 2.08296 -0.00018 0.00000 -0.00447 -0.00447 2.07848 R14 2.11812 -0.00005 0.00000 0.00097 0.00097 2.11909 R15 2.13128 -0.00018 0.00000 -0.00105 -0.00105 2.13023 R16 2.87976 0.00222 0.00000 0.00071 -0.00080 2.87896 R17 2.11597 0.00019 0.00000 0.00105 0.00259 2.11856 R18 2.13152 -0.00008 0.00000 -0.00223 -0.00223 2.12929 R19 4.46432 -0.00172 0.00000 -0.03646 -0.03419 4.43013 R20 2.82240 0.00106 0.00000 -0.00210 -0.00194 2.82046 R21 2.65976 0.00254 0.00000 0.00083 0.00087 2.66063 R22 2.29009 0.01920 0.00000 0.02942 0.02942 2.31951 R23 2.65385 0.00178 0.00000 0.00924 0.00935 2.66320 R24 2.06800 -0.00043 0.00000 0.00021 0.00189 2.06989 R25 2.80716 0.00103 0.00000 0.00002 -0.00010 2.80706 R26 2.06175 -0.00002 0.00000 0.00118 0.00208 2.06382 R27 2.66387 0.00143 0.00000 0.00141 0.00128 2.66514 R28 2.29832 0.00986 0.00000 0.01700 0.01700 2.31532 A1 2.06624 -0.00161 0.00000 -0.00162 -0.00366 2.06258 A2 2.12172 -0.00074 0.00000 -0.02802 -0.02746 2.09427 A3 2.08900 0.00225 0.00000 0.02423 0.02431 2.11332 A4 2.08991 -0.00036 0.00000 0.00569 0.00568 2.09559 A5 2.07832 0.00058 0.00000 0.01328 0.01447 2.09279 A6 1.70134 0.00032 0.00000 -0.01995 -0.01857 1.68277 A7 2.15971 0.00019 0.00000 -0.01615 -0.01846 2.14125 A8 2.04660 -0.00015 0.00000 -0.02017 -0.02082 2.02578 A9 1.67221 0.00110 0.00000 0.02841 0.02890 1.70111 A10 1.40339 0.00050 0.00000 -0.02592 -0.02398 1.37941 A11 1.68442 -0.00161 0.00000 -0.00534 -0.00831 1.67611 A12 1.47885 -0.00093 0.00000 0.03632 0.03491 1.51376 A13 2.11211 -0.00082 0.00000 -0.00974 -0.01074 2.10136 A14 2.08705 0.00084 0.00000 -0.00369 -0.00330 2.08374 A15 1.65743 0.00075 0.00000 0.04142 0.04249 1.69992 A16 2.12744 0.00059 0.00000 0.04283 0.04119 2.16863 A17 2.04119 -0.00012 0.00000 -0.00287 -0.00349 2.03770 A18 1.66243 0.00087 0.00000 0.01387 0.01479 1.67722 A19 1.37552 0.00052 0.00000 0.05064 0.05130 1.42682 A20 1.66592 -0.00130 0.00000 -0.00389 -0.00667 1.65925 A21 1.46518 -0.00085 0.00000 -0.04278 -0.04331 1.42187 A22 2.07129 -0.00232 0.00000 -0.01719 -0.01800 2.05329 A23 2.08710 0.00229 0.00000 0.02831 0.02809 2.11519 A24 2.11785 -0.00006 0.00000 -0.01571 -0.01564 2.10221 A25 1.92888 -0.00045 0.00000 0.00244 0.00276 1.93164 A26 1.86118 -0.00039 0.00000 0.00430 0.00591 1.86708 A27 1.98361 0.00166 0.00000 -0.00281 -0.00615 1.97747 A28 1.86096 0.00020 0.00000 -0.00279 -0.00333 1.85763 A29 1.93734 -0.00123 0.00000 -0.01096 -0.01001 1.92734 A30 1.88556 0.00017 0.00000 0.01075 0.01189 1.89744 A31 1.97880 0.00093 0.00000 0.00674 0.00557 1.98437 A32 1.93533 -0.00025 0.00000 -0.00217 -0.00377 1.93156 A33 1.86585 -0.00026 0.00000 0.00385 0.00415 1.87000 A34 1.93776 -0.00088 0.00000 -0.01850 -0.01746 1.92031 A35 1.88988 0.00040 0.00000 0.00918 0.00985 1.89972 A36 1.84951 0.00005 0.00000 0.00193 0.00270 1.85221 A37 1.71507 0.00021 0.00000 0.03799 0.03302 1.74809 A38 1.90241 -0.00126 0.00000 0.00163 0.00166 1.90406 A39 2.34995 0.00042 0.00000 -0.00094 -0.00101 2.34894 A40 2.03056 0.00085 0.00000 -0.00033 -0.00042 2.03015 A41 1.72198 -0.00020 0.00000 0.05551 0.05835 1.78034 A42 1.88623 0.00091 0.00000 -0.00833 -0.01217 1.87406 A43 1.86209 0.00071 0.00000 -0.00033 -0.00078 1.86131 A44 2.08941 -0.00041 0.00000 -0.01244 -0.01133 2.07808 A45 2.17852 0.00002 0.00000 0.01512 0.01532 2.19383 A46 1.86548 0.00094 0.00000 0.01349 0.00876 1.87424 A47 1.74708 -0.00004 0.00000 -0.04841 -0.04528 1.70180 A48 1.87462 0.00020 0.00000 -0.00167 -0.00182 1.87281 A49 2.20845 0.00008 0.00000 0.00252 0.00410 2.21255 A50 2.12251 -0.00054 0.00000 -0.00863 -0.00993 2.11258 A51 1.90034 -0.00063 0.00000 0.00198 0.00158 1.90192 A52 2.35381 0.00038 0.00000 -0.00077 -0.00058 2.35323 A53 2.02898 0.00025 0.00000 -0.00114 -0.00095 2.02803 A54 1.88330 0.00104 0.00000 0.00095 0.00055 1.88385 A55 0.92696 0.00075 0.00000 0.01359 0.01307 0.94002 A56 1.75580 0.00071 0.00000 -0.04239 -0.05143 1.70436 D1 -2.91715 -0.00062 0.00000 -0.02935 -0.02870 -2.94585 D2 0.62358 -0.00076 0.00000 -0.02143 -0.02210 0.60148 D3 -1.15252 0.00078 0.00000 -0.00662 -0.00461 -1.15713 D4 -1.19488 -0.00008 0.00000 -0.07179 -0.06964 -1.26452 D5 0.10445 -0.00139 0.00000 -0.07971 -0.07951 0.02494 D6 -2.63801 -0.00153 0.00000 -0.07179 -0.07291 -2.71092 D7 1.86908 0.00002 0.00000 -0.05698 -0.05542 1.81365 D8 1.82672 -0.00084 0.00000 -0.12215 -0.12045 1.70627 D9 -0.02778 0.00024 0.00000 -0.00652 -0.00652 -0.03430 D10 2.98918 -0.00060 0.00000 -0.04868 -0.05037 2.93881 D11 -3.05169 0.00120 0.00000 0.04652 0.04855 -3.00314 D12 -0.03473 0.00036 0.00000 0.00437 0.00470 -0.03003 D13 -0.58873 -0.00055 0.00000 0.08228 0.08271 -0.50603 D14 -2.78232 0.00011 0.00000 0.10355 0.10473 -2.67759 D15 1.49250 0.00033 0.00000 0.10020 0.10113 1.59363 D16 2.94221 -0.00063 0.00000 0.08438 0.08344 3.02565 D17 0.74862 0.00003 0.00000 0.10565 0.10546 0.85409 D18 -1.25974 0.00024 0.00000 0.10230 0.10187 -1.15788 D19 1.19710 -0.00099 0.00000 0.05895 0.05927 1.25637 D20 -0.99649 -0.00033 0.00000 0.08022 0.08129 -0.91519 D21 -3.00485 -0.00012 0.00000 0.07688 0.07770 -2.92716 D22 1.60940 -0.00072 0.00000 0.08958 0.08785 1.69726 D23 -0.58418 -0.00006 0.00000 0.11085 0.10988 -0.47431 D24 -2.59255 0.00015 0.00000 0.10750 0.10628 -2.48627 D25 -0.95444 0.00090 0.00000 0.10853 0.10827 -0.84618 D26 0.97959 0.00185 0.00000 0.12838 0.12770 1.10728 D27 1.15889 0.00083 0.00000 0.11653 0.11638 1.27527 D28 3.09292 0.00177 0.00000 0.13638 0.13581 -3.05446 D29 -3.05851 0.00059 0.00000 0.10022 0.09885 -2.95966 D30 -1.12448 0.00154 0.00000 0.12007 0.11829 -1.00620 D31 2.43426 0.00014 0.00000 -0.01599 -0.01717 2.41709 D32 -1.76352 0.00006 0.00000 -0.02944 -0.02878 -1.79230 D33 0.31032 0.00003 0.00000 -0.05399 -0.05449 0.25583 D34 2.88955 0.00063 0.00000 0.02528 0.02466 2.91421 D35 -0.12513 0.00132 0.00000 0.06495 0.06491 -0.06022 D36 -0.57172 0.00021 0.00000 -0.03431 -0.03370 -0.60541 D37 2.69679 0.00090 0.00000 0.00535 0.00655 2.70335 D38 1.15868 -0.00071 0.00000 -0.01511 -0.01700 1.14167 D39 -1.85600 -0.00002 0.00000 0.02456 0.02324 -1.83275 D40 1.21109 0.00010 0.00000 -0.06544 -0.06725 1.14384 D41 -1.80359 0.00078 0.00000 -0.02578 -0.02700 -1.83059 D42 2.74161 -0.00010 0.00000 0.08686 0.08585 2.82746 D43 -1.52555 -0.00031 0.00000 0.08720 0.08663 -1.43892 D44 0.55004 0.00061 0.00000 0.10173 0.10168 0.65173 D45 -0.70692 -0.00064 0.00000 0.02841 0.02827 -0.67866 D46 1.30910 -0.00085 0.00000 0.02875 0.02905 1.33815 D47 -2.89849 0.00007 0.00000 0.04328 0.04410 -2.85439 D48 1.01610 -0.00037 0.00000 0.04160 0.04092 1.05702 D49 3.03212 -0.00057 0.00000 0.04194 0.04170 3.07382 D50 -1.17547 0.00035 0.00000 0.05647 0.05676 -1.11871 D51 0.58756 -0.00049 0.00000 0.06350 0.06416 0.65172 D52 2.60358 -0.00070 0.00000 0.06384 0.06494 2.66852 D53 -1.60401 0.00023 0.00000 0.07837 0.07999 -1.52401 D54 -1.02534 -0.00139 0.00000 0.11516 0.11562 -0.90972 D55 0.92623 -0.00089 0.00000 0.09828 0.09844 1.02466 D56 3.13156 -0.00081 0.00000 0.11614 0.11599 -3.03564 D57 -1.20006 -0.00031 0.00000 0.09926 0.09880 -1.10125 D58 1.07601 -0.00062 0.00000 0.11749 0.11830 1.19432 D59 3.02759 -0.00012 0.00000 0.10061 0.10111 3.12870 D60 0.01675 0.00004 0.00000 -0.11529 -0.11570 -0.09895 D61 2.20903 -0.00028 0.00000 -0.12785 -0.13037 2.07866 D62 -2.05065 -0.00048 0.00000 -0.13037 -0.13111 -2.18176 D63 -2.17032 0.00033 0.00000 -0.10751 -0.10670 -2.27702 D64 0.02197 0.00001 0.00000 -0.12007 -0.12137 -0.09940 D65 2.04547 -0.00018 0.00000 -0.12259 -0.12211 1.92336 D66 2.07834 0.00067 0.00000 -0.10442 -0.10407 1.97427 D67 -2.01256 0.00035 0.00000 -0.11697 -0.11874 -2.13130 D68 0.01094 0.00015 0.00000 -0.11950 -0.11948 -0.10854 D69 0.61622 0.00029 0.00000 -0.11747 -0.11721 0.49901 D70 -1.60014 -0.00007 0.00000 -0.11050 -0.10852 -1.70865 D71 2.63476 -0.00011 0.00000 -0.11292 -0.11269 2.52207 D72 -0.42065 -0.00044 0.00000 0.07007 0.07203 -0.34862 D73 0.26663 0.00170 0.00000 0.20762 0.20634 0.47298 D74 1.99024 0.00066 0.00000 0.01489 0.01273 2.00297 D75 0.03689 -0.00044 0.00000 0.00264 0.00306 0.03994 D76 -2.56425 -0.00100 0.00000 -0.00673 -0.00765 -2.57190 D77 -1.12483 0.00018 0.00000 -0.00328 -0.00489 -1.12972 D78 -3.07818 -0.00092 0.00000 -0.01552 -0.01457 -3.09274 D79 0.60387 -0.00148 0.00000 -0.02489 -0.02527 0.57860 D80 -0.05912 0.00083 0.00000 0.02818 0.02730 -0.03182 D81 3.06141 0.00121 0.00000 0.04258 0.04128 3.10269 D82 0.02421 -0.00015 0.00000 -0.13930 -0.13902 -0.11481 D83 -1.83792 -0.00058 0.00000 -0.08976 -0.09100 -1.92892 D84 1.71662 0.00019 0.00000 -0.06782 -0.06939 1.64722 D85 1.86138 0.00029 0.00000 -0.08029 -0.07857 1.78282 D86 -0.00075 -0.00014 0.00000 -0.03075 -0.03054 -0.03130 D87 -2.72940 0.00062 0.00000 -0.00881 -0.00894 -2.73834 D88 -1.85580 0.00073 0.00000 -0.08158 -0.07802 -1.93382 D89 2.56525 0.00030 0.00000 -0.03205 -0.02999 2.53525 D90 -0.16340 0.00106 0.00000 -0.01010 -0.00839 -0.17179 D91 -2.40528 -0.00071 0.00000 -0.14973 -0.14736 -2.55263 D92 1.38024 -0.00156 0.00000 -0.15350 -0.15258 1.22766 D93 -1.97999 -0.00042 0.00000 0.05476 0.05745 -1.92254 D94 1.17368 -0.00048 0.00000 0.04630 0.04851 1.22219 D95 -0.03553 0.00066 0.00000 0.04931 0.04856 0.01302 D96 3.11813 0.00060 0.00000 0.04086 0.03962 -3.12544 D97 2.71774 0.00011 0.00000 0.03176 0.03231 2.75006 D98 -0.41178 0.00004 0.00000 0.02330 0.02337 -0.38840 D99 0.05859 -0.00090 0.00000 -0.04731 -0.04637 0.01222 D100 -3.09254 -0.00085 0.00000 -0.04063 -0.03931 -3.13185 Item Value Threshold Converged? Maximum Force 0.019201 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.293333 0.001800 NO RMS Displacement 0.078799 0.001200 NO Predicted change in Energy=-2.197117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060088 -1.576609 -0.020516 2 6 0 -1.765209 -1.768662 0.478317 3 6 0 -2.747993 0.761445 0.415927 4 6 0 -3.562185 -0.267200 -0.074042 5 1 0 -3.592388 -2.409514 -0.504461 6 1 0 -4.485467 -0.033202 -0.624079 7 1 0 -2.994008 1.814844 0.206709 8 1 0 -1.269258 -2.747031 0.365733 9 6 0 -1.863598 0.499384 1.583237 10 1 0 -1.059139 1.277496 1.653047 11 1 0 -2.497637 0.612275 2.508432 12 6 0 -1.253809 -0.896718 1.575867 13 1 0 -0.135544 -0.827012 1.537440 14 1 0 -1.502239 -1.407554 2.548979 15 6 0 -1.371032 -1.362802 -2.319451 16 6 0 -0.744355 -0.754756 -1.109006 17 6 0 -1.151979 0.593947 -1.077714 18 6 0 -1.988025 0.830896 -2.282449 19 8 0 -2.090098 -0.370947 -3.013332 20 1 0 0.219532 -1.139418 -0.758683 21 1 0 -0.643983 1.418906 -0.573605 22 8 0 -1.393780 -2.490489 -2.803597 23 8 0 -2.573591 1.800002 -2.750528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400868 0.000000 3 C 2.398829 2.714995 0.000000 4 C 1.403396 2.405954 1.400389 0.000000 5 H 1.100580 2.171435 3.408093 2.185333 0.000000 6 H 2.185887 3.409825 2.175292 1.099885 2.541409 7 H 3.399699 3.798056 1.101792 2.176362 4.325392 8 H 2.173971 1.102655 3.807700 3.405948 2.503615 9 C 2.883290 2.524790 1.487764 2.493877 3.976039 10 H 3.866591 3.340300 2.156154 3.410888 4.966511 11 H 3.391628 3.213515 2.112701 2.928465 4.405362 12 C 2.504662 1.492123 2.515462 2.906388 3.476387 13 H 3.397364 2.159689 3.256667 3.827811 4.315489 14 H 3.009614 2.118300 3.287304 3.524773 3.833554 15 C 2.860722 2.854401 3.727029 3.323156 3.053559 16 C 2.687540 2.142368 2.939192 3.041221 3.348879 17 C 3.077314 2.894685 2.192323 2.749187 3.912160 18 C 3.473002 3.798576 2.804212 2.925895 4.029327 19 O 3.369191 3.775019 3.670824 3.288956 3.564697 20 H 3.389976 2.421841 3.714726 3.940925 4.025980 21 H 3.888005 3.538965 2.416255 3.407114 4.832668 22 O 3.370060 3.380821 4.772243 4.134667 3.182211 23 O 4.369342 4.879988 3.336983 3.523382 4.878810 6 7 8 9 10 6 H 0.000000 7 H 2.515935 0.000000 8 H 4.323031 4.879626 0.000000 9 C 3.468442 2.214293 3.517779 0.000000 10 H 4.317749 2.474744 4.230620 1.121377 0.000000 11 H 3.765732 2.643953 4.169533 1.127269 1.800966 12 C 4.003628 3.500779 2.210955 1.523482 2.184276 13 H 4.921802 4.113522 2.518865 2.178898 2.301162 14 H 4.566924 4.253875 2.571972 2.167868 2.865053 15 C 3.787061 4.371839 3.022691 4.352165 4.780083 16 C 3.840796 3.659903 2.533680 3.173916 3.443555 17 C 3.422170 2.556052 3.641350 2.756085 2.816542 18 C 3.119947 2.859381 4.508998 3.881870 4.068219 19 O 3.400058 3.995422 4.211607 4.683719 5.055228 20 H 4.835168 4.470625 2.462768 3.536904 3.645944 21 H 4.107088 2.507644 4.316058 2.642905 2.269433 22 O 4.510775 5.491681 3.182134 5.329576 5.845628 23 O 3.396717 2.987008 5.664616 4.580089 4.685941 11 12 13 14 15 11 H 0.000000 12 C 2.166528 0.000000 13 H 2.931528 1.121095 0.000000 14 H 2.252148 1.126773 1.796691 0.000000 15 C 5.336537 3.924854 4.085231 4.870404 0.000000 16 C 4.246013 2.736465 2.716532 3.792280 1.492522 17 C 3.830349 3.045315 3.145042 4.157113 2.327824 18 C 4.822866 4.290726 4.557620 5.346901 2.279115 19 O 5.623405 4.694311 4.973711 5.688535 1.407943 20 H 4.596245 2.771238 2.344324 3.738585 2.239597 21 H 3.685870 3.217799 3.123966 4.298373 3.363701 22 O 6.250063 4.662553 4.816110 5.462104 1.227433 23 O 5.391950 5.266101 5.588555 6.286572 3.411057 16 17 18 19 20 16 C 0.000000 17 C 1.409303 0.000000 18 C 2.331947 1.485432 0.000000 19 O 2.363216 2.357479 1.410332 0.000000 20 H 1.095340 2.233244 3.328260 3.317888 0.000000 21 H 2.240879 1.092128 2.252189 3.353669 2.706461 22 O 2.511207 3.542723 3.414135 2.240826 2.934254 23 O 3.545065 2.504767 1.225215 2.239610 4.517652 21 22 23 21 H 0.000000 22 O 4.562722 0.000000 23 O 2.933875 4.450065 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877504 -0.835010 1.368049 2 6 0 1.347581 -1.367192 0.160472 3 6 0 1.250756 1.334179 0.414276 4 6 0 0.806004 0.560911 1.493785 5 1 0 0.426991 -1.497336 2.122793 6 1 0 0.274304 1.030654 2.334251 7 1 0 1.023156 2.411246 0.368770 8 1 0 1.245444 -2.445733 -0.044870 9 6 0 2.401008 0.857775 -0.400220 10 1 0 2.431993 1.386261 -1.388768 11 1 0 3.339137 1.154765 0.149730 12 6 0 2.410946 -0.652004 -0.603854 13 1 0 2.342428 -0.892443 -1.696716 14 1 0 3.401812 -1.059783 -0.255258 15 6 0 -1.468087 -1.128864 -0.243033 16 6 0 -0.288625 -0.697278 -1.049397 17 6 0 -0.278688 0.711826 -1.027861 18 6 0 -1.466983 1.150233 -0.251806 19 8 0 -2.166565 0.011261 0.198041 20 1 0 0.045990 -1.326146 -1.881460 21 1 0 0.192784 1.373496 -1.757690 22 8 0 -1.924844 -2.214446 0.102622 23 8 0 -1.942659 2.235382 0.060181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534665 0.8582416 0.6508447 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 468.2880265447 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 -0.024275 0.000161 -0.004532 Ang= -2.83 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) = -0.502959948459E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 6 0.002746222 0.006395517 0.001453657 2 6 -0.003387754 0.003808955 -0.003057391 3 6 -0.002608519 -0.005096153 -0.005473444 4 6 0.009189816 -0.001778642 0.003701567 5 1 -0.000596650 0.001247403 -0.000419133 6 1 0.000165756 -0.001253927 0.000040792 7 1 -0.001268874 -0.000248284 0.000693718 8 1 -0.000911647 -0.000006916 0.000239197 9 6 -0.000651844 -0.001387911 0.000458903 10 1 0.000448722 -0.000376345 -0.000745246 11 1 0.000384908 0.000496808 0.000179189 12 6 -0.001135358 -0.000873308 0.000450139 13 1 0.000515283 -0.000199544 -0.001557735 14 1 0.000003453 0.000185462 0.000052405 15 6 -0.001015464 -0.012128167 -0.005304948 16 6 0.001818900 -0.000102033 -0.000962246 17 6 -0.003247748 0.000185124 0.002535879 18 6 -0.004346321 0.006170981 -0.003237174 19 8 -0.000497400 -0.000697918 0.000673304 20 1 -0.002175665 -0.000277520 0.002900273 21 1 0.000959068 -0.000448275 -0.000878964 22 8 0.000918792 0.014045577 0.004978161 23 8 0.004692325 -0.007660884 0.003279096 ------------------------------------------------------------------- Cartesian Forces: Max 0.014045577 RMS 0.003532919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014884777 RMS 0.001697220 Search for a saddle point. Step number 39 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 22 28 31 38 39 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 0 0 0 0 0 0 0 Eigenvalues --- -0.06910 -0.00185 0.00295 0.00700 0.00798 Eigenvalues --- 0.00816 0.00933 0.01123 0.01254 0.01407 Eigenvalues --- 0.01663 0.01771 0.01956 0.02222 0.02273 Eigenvalues --- 0.02700 0.02974 0.03081 0.03149 0.03354 Eigenvalues --- 0.03405 0.03655 0.03706 0.03909 0.04494 Eigenvalues --- 0.04642 0.05092 0.05225 0.05564 0.06776 Eigenvalues --- 0.07206 0.07595 0.09380 0.10411 0.10775 Eigenvalues --- 0.11708 0.12581 0.14076 0.14685 0.20654 Eigenvalues --- 0.25599 0.27392 0.28753 0.30577 0.31148 Eigenvalues --- 0.31586 0.31882 0.32224 0.32318 0.32515 Eigenvalues --- 0.32773 0.34051 0.36335 0.36828 0.38899 Eigenvalues --- 0.42972 0.47636 0.48726 0.55148 0.55599 Eigenvalues --- 0.75049 0.94408 1.11661 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52074 0.49611 0.19182 0.17779 -0.16886 D87 D88 D98 D97 R23 1 -0.15808 0.15433 0.14878 0.14740 -0.14566 RFO step: Lambda0=2.550353793D-05 Lambda=-2.15273241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06732264 RMS(Int)= 0.00289128 Iteration 2 RMS(Cart)= 0.00348504 RMS(Int)= 0.00090735 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00090732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64726 -0.00550 0.00000 -0.00858 -0.00857 2.63869 R2 2.65203 -0.00783 0.00000 -0.00573 -0.00523 2.64680 R3 2.07979 -0.00047 0.00000 0.00018 0.00018 2.07998 R4 2.08372 -0.00043 0.00000 -0.00024 -0.00024 2.08348 R5 2.81970 -0.00166 0.00000 -0.00127 -0.00211 2.81760 R6 4.04849 -0.00151 0.00000 0.03914 0.03724 4.08573 R7 4.57662 -0.00121 0.00000 -0.04661 -0.04736 4.52926 R8 2.64635 -0.00765 0.00000 -0.00440 -0.00394 2.64241 R9 2.08208 -0.00009 0.00000 0.00148 0.00148 2.08356 R10 2.81147 -0.00022 0.00000 0.00587 0.00552 2.81699 R11 4.14289 -0.00212 0.00000 -0.05543 -0.05572 4.08717 R12 4.56606 -0.00030 0.00000 -0.02364 -0.02296 4.54310 R13 2.07848 -0.00043 0.00000 0.00099 0.00099 2.07947 R14 2.11909 0.00001 0.00000 0.00212 0.00212 2.12122 R15 2.13023 -0.00002 0.00000 -0.00230 -0.00230 2.12793 R16 2.87896 -0.00179 0.00000 0.00089 0.00017 2.87913 R17 2.11856 0.00030 0.00000 0.00239 0.00214 2.12070 R18 2.12929 -0.00004 0.00000 -0.00089 -0.00089 2.12840 R19 4.43013 -0.00094 0.00000 -0.18958 -0.18788 4.24225 R20 2.82046 -0.00013 0.00000 -0.00749 -0.00750 2.81295 R21 2.66063 -0.00158 0.00000 0.00188 0.00172 2.66235 R22 2.31951 -0.01488 0.00000 -0.00381 -0.00381 2.31570 R23 2.66320 -0.00116 0.00000 0.00012 0.00051 2.66370 R24 2.06989 -0.00033 0.00000 -0.00608 -0.00406 2.06583 R25 2.80706 -0.00012 0.00000 0.00606 0.00616 2.81322 R26 2.06382 -0.00018 0.00000 0.00168 0.00196 2.06578 R27 2.66514 -0.00105 0.00000 -0.00211 -0.00220 2.66294 R28 2.31532 -0.00955 0.00000 -0.00240 -0.00240 2.31292 A1 2.06258 0.00092 0.00000 0.00094 -0.00016 2.06242 A2 2.09427 0.00090 0.00000 0.00061 0.00117 2.09544 A3 2.11332 -0.00180 0.00000 -0.00072 -0.00029 2.11302 A4 2.09559 0.00035 0.00000 -0.00232 -0.00278 2.09281 A5 2.09279 -0.00023 0.00000 0.00079 0.00079 2.09358 A6 1.68277 -0.00046 0.00000 0.00449 0.00572 1.68849 A7 2.14125 -0.00029 0.00000 0.01897 0.01780 2.15905 A8 2.02578 -0.00017 0.00000 0.00361 0.00439 2.03017 A9 1.70111 -0.00027 0.00000 0.00634 0.00613 1.70724 A10 1.37941 0.00000 0.00000 0.03645 0.03732 1.41673 A11 1.67611 0.00087 0.00000 -0.01640 -0.01829 1.65782 A12 1.51376 0.00038 0.00000 -0.05776 -0.05861 1.45515 A13 2.10136 0.00051 0.00000 -0.00912 -0.00930 2.09206 A14 2.08374 -0.00066 0.00000 0.01024 0.01015 2.09389 A15 1.69992 -0.00029 0.00000 -0.00298 -0.00212 1.69780 A16 2.16863 -0.00028 0.00000 0.00011 -0.00071 2.16792 A17 2.03770 0.00006 0.00000 -0.01057 -0.01043 2.02727 A18 1.67722 -0.00008 0.00000 0.03569 0.03614 1.71336 A19 1.42682 0.00028 0.00000 0.00218 0.00309 1.42991 A20 1.65925 0.00064 0.00000 -0.00700 -0.00863 1.65062 A21 1.42187 0.00028 0.00000 0.01909 0.01851 1.44038 A22 2.05329 0.00198 0.00000 0.00613 0.00547 2.05876 A23 2.11519 -0.00218 0.00000 -0.00248 -0.00223 2.11296 A24 2.10221 0.00023 0.00000 -0.00355 -0.00322 2.09899 A25 1.93164 0.00007 0.00000 -0.01060 -0.01023 1.92142 A26 1.86708 0.00043 0.00000 0.00808 0.00906 1.87614 A27 1.97747 -0.00075 0.00000 0.00594 0.00349 1.98095 A28 1.85763 -0.00007 0.00000 -0.00054 -0.00089 1.85674 A29 1.92734 0.00050 0.00000 -0.00950 -0.00890 1.91844 A30 1.89744 -0.00014 0.00000 0.00726 0.00805 1.90550 A31 1.98437 -0.00105 0.00000 -0.00074 -0.00135 1.98302 A32 1.93156 -0.00003 0.00000 -0.00883 -0.00875 1.92281 A33 1.87000 0.00055 0.00000 0.00256 0.00241 1.87241 A34 1.92031 0.00074 0.00000 -0.00096 -0.00182 1.91848 A35 1.89972 -0.00016 0.00000 0.00422 0.00487 1.90459 A36 1.85221 0.00000 0.00000 0.00453 0.00549 1.85770 A37 1.74809 -0.00011 0.00000 -0.00536 -0.00899 1.73910 A38 1.90406 0.00083 0.00000 -0.00051 -0.00073 1.90334 A39 2.34894 0.00008 0.00000 0.00162 0.00161 2.35055 A40 2.03015 -0.00091 0.00000 -0.00094 -0.00093 2.02922 A41 1.78034 0.00026 0.00000 -0.02803 -0.02635 1.75399 A42 1.87406 -0.00071 0.00000 0.00562 0.00348 1.87754 A43 1.86131 -0.00044 0.00000 0.00598 0.00566 1.86696 A44 2.07808 0.00034 0.00000 0.02856 0.02594 2.10402 A45 2.19383 0.00030 0.00000 0.00445 0.00521 2.19904 A46 1.87424 -0.00055 0.00000 0.00549 0.00313 1.87737 A47 1.70180 0.00004 0.00000 0.03899 0.04084 1.74265 A48 1.87281 -0.00029 0.00000 -0.00505 -0.00535 1.86746 A49 2.21255 -0.00039 0.00000 -0.00835 -0.00803 2.20452 A50 2.11258 0.00052 0.00000 -0.01143 -0.01313 2.09945 A51 1.90192 0.00059 0.00000 0.00078 0.00081 1.90273 A52 2.35323 0.00005 0.00000 -0.00224 -0.00226 2.35098 A53 2.02803 -0.00065 0.00000 0.00145 0.00144 2.02946 A54 1.88385 -0.00069 0.00000 0.00066 0.00036 1.88421 A55 0.94002 -0.00007 0.00000 0.02279 0.02268 0.96270 A56 1.70436 0.00048 0.00000 0.11710 0.11576 1.82012 D1 -2.94585 -0.00003 0.00000 -0.00802 -0.00727 -2.95312 D2 0.60148 0.00015 0.00000 -0.01468 -0.01504 0.58644 D3 -1.15713 -0.00055 0.00000 0.00168 0.00281 -1.15432 D4 -1.26452 0.00002 0.00000 0.05216 0.05394 -1.21058 D5 0.02494 -0.00007 0.00000 -0.00267 -0.00257 0.02236 D6 -2.71092 0.00011 0.00000 -0.00933 -0.01034 -2.72126 D7 1.81365 -0.00059 0.00000 0.00704 0.00750 1.82116 D8 1.70627 -0.00002 0.00000 0.05751 0.05863 1.76490 D9 -0.03430 0.00013 0.00000 0.04054 0.04050 0.00620 D10 2.93881 0.00037 0.00000 0.04090 0.04034 2.97916 D11 -3.00314 -0.00011 0.00000 0.03499 0.03560 -2.96754 D12 -0.03003 0.00013 0.00000 0.03534 0.03545 0.00543 D13 -0.50603 0.00062 0.00000 -0.05959 -0.05935 -0.56538 D14 -2.67759 0.00045 0.00000 -0.05076 -0.04910 -2.72668 D15 1.59363 0.00016 0.00000 -0.05300 -0.05241 1.54122 D16 3.02565 0.00068 0.00000 -0.06469 -0.06527 2.96038 D17 0.85409 0.00051 0.00000 -0.05586 -0.05502 0.79907 D18 -1.15788 0.00021 0.00000 -0.05810 -0.05833 -1.21621 D19 1.25637 0.00057 0.00000 -0.06408 -0.06355 1.19282 D20 -0.91519 0.00040 0.00000 -0.05526 -0.05329 -0.96848 D21 -2.92716 0.00010 0.00000 -0.05750 -0.05660 -2.98376 D22 1.69726 0.00045 0.00000 -0.07521 -0.07579 1.62147 D23 -0.47431 0.00028 0.00000 -0.06639 -0.06553 -0.53983 D24 -2.48627 -0.00001 0.00000 -0.06863 -0.06885 -2.55512 D25 -0.84618 -0.00063 0.00000 -0.08485 -0.08405 -0.93023 D26 1.10728 -0.00126 0.00000 -0.08809 -0.08767 1.01962 D27 1.27527 -0.00043 0.00000 -0.08490 -0.08428 1.19098 D28 -3.05446 -0.00106 0.00000 -0.08813 -0.08790 3.14083 D29 -2.95966 -0.00048 0.00000 -0.08333 -0.08237 -3.04203 D30 -1.00620 -0.00111 0.00000 -0.08656 -0.08599 -1.09219 D31 2.41709 -0.00014 0.00000 0.00727 0.00673 2.42382 D32 -1.79230 0.00024 0.00000 0.02980 0.03076 -1.76154 D33 0.25583 -0.00004 0.00000 0.04183 0.04245 0.29827 D34 2.91421 0.00024 0.00000 0.03949 0.03909 2.95330 D35 -0.06022 0.00024 0.00000 0.03903 0.03915 -0.02107 D36 -0.60541 -0.00003 0.00000 0.00890 0.00909 -0.59633 D37 2.70335 -0.00002 0.00000 0.00845 0.00915 2.71249 D38 1.14167 0.00039 0.00000 0.00130 0.00001 1.14168 D39 -1.83275 0.00039 0.00000 0.00085 0.00007 -1.83269 D40 1.14384 -0.00037 0.00000 0.04374 0.04278 1.18662 D41 -1.83059 -0.00036 0.00000 0.04329 0.04284 -1.78774 D42 2.82746 -0.00055 0.00000 -0.10063 -0.10113 2.72633 D43 -1.43892 -0.00036 0.00000 -0.10221 -0.10244 -1.54137 D44 0.65173 -0.00070 0.00000 -0.08421 -0.08406 0.56767 D45 -0.67866 -0.00071 0.00000 -0.13003 -0.13003 -0.80869 D46 1.33815 -0.00051 0.00000 -0.13161 -0.13135 1.20680 D47 -2.85439 -0.00085 0.00000 -0.11361 -0.11296 -2.96735 D48 1.05702 -0.00046 0.00000 -0.09510 -0.09552 0.96150 D49 3.07382 -0.00026 0.00000 -0.09668 -0.09683 2.97699 D50 -1.11871 -0.00060 0.00000 -0.07868 -0.07844 -1.19716 D51 0.65172 -0.00025 0.00000 -0.11397 -0.11367 0.53805 D52 2.66852 -0.00005 0.00000 -0.11555 -0.11498 2.55354 D53 -1.52401 -0.00039 0.00000 -0.09755 -0.09660 -1.62061 D54 -0.90972 0.00118 0.00000 -0.08044 -0.08051 -0.99023 D55 1.02466 0.00074 0.00000 -0.06945 -0.06923 0.95544 D56 -3.03564 0.00073 0.00000 -0.07826 -0.07869 -3.11432 D57 -1.10125 0.00029 0.00000 -0.06727 -0.06740 -1.16865 D58 1.19432 0.00058 0.00000 -0.07191 -0.07223 1.12209 D59 3.12870 0.00014 0.00000 -0.06091 -0.06094 3.06776 D60 -0.09895 0.00011 0.00000 0.10016 0.09973 0.00078 D61 2.07866 -0.00012 0.00000 0.08716 0.08577 2.16443 D62 -2.18176 0.00019 0.00000 0.09447 0.09415 -2.08762 D63 -2.27702 0.00020 0.00000 0.11716 0.11751 -2.15950 D64 -0.09940 -0.00004 0.00000 0.10416 0.10355 0.00415 D65 1.92336 0.00028 0.00000 0.11147 0.11193 2.03529 D66 1.97427 0.00009 0.00000 0.11893 0.11894 2.09321 D67 -2.13130 -0.00015 0.00000 0.10592 0.10498 -2.02632 D68 -0.10854 0.00017 0.00000 0.11323 0.11335 0.00481 D69 0.49901 -0.00033 0.00000 0.08593 0.08685 0.58586 D70 -1.70865 0.00050 0.00000 0.09408 0.09624 -1.61241 D71 2.52207 0.00031 0.00000 0.08704 0.08832 2.61039 D72 -0.34862 0.00031 0.00000 -0.05601 -0.05570 -0.40432 D73 0.47298 -0.00060 0.00000 -0.10898 -0.11129 0.36169 D74 2.00297 -0.00099 0.00000 -0.04769 -0.04915 1.95382 D75 0.03994 -0.00015 0.00000 -0.04447 -0.04413 -0.00419 D76 -2.57190 -0.00055 0.00000 -0.10666 -0.10848 -2.68038 D77 -1.12972 -0.00099 0.00000 -0.07173 -0.07254 -1.20226 D78 -3.09274 -0.00015 0.00000 -0.06851 -0.06752 3.12292 D79 0.57860 -0.00055 0.00000 -0.13069 -0.13188 0.44673 D80 -0.03182 0.00013 0.00000 0.04305 0.04232 0.01049 D81 3.10269 0.00013 0.00000 0.06216 0.06088 -3.11962 D82 -0.11481 0.00005 0.00000 0.09833 0.09869 -0.01612 D83 -1.92892 0.00034 0.00000 0.05444 0.05370 -1.87522 D84 1.64722 0.00059 0.00000 0.11683 0.11593 1.76316 D85 1.78282 -0.00015 0.00000 0.07162 0.07282 1.85564 D86 -0.03130 0.00014 0.00000 0.02774 0.02783 -0.00347 D87 -2.73834 0.00039 0.00000 0.09013 0.09007 -2.64827 D88 -1.93382 0.00027 0.00000 0.14867 0.14985 -1.78397 D89 2.53525 0.00057 0.00000 0.10478 0.10486 2.64011 D90 -0.17179 0.00082 0.00000 0.16717 0.16709 -0.00469 D91 -2.55263 0.00027 0.00000 0.10047 0.10177 -2.45087 D92 1.22766 0.00002 0.00000 0.02267 0.02230 1.24996 D93 -1.92254 0.00061 0.00000 -0.02211 -0.02083 -1.94337 D94 1.22219 0.00071 0.00000 -0.01906 -0.01798 1.20421 D95 0.01302 -0.00004 0.00000 -0.00254 -0.00298 0.01005 D96 -3.12544 0.00006 0.00000 0.00051 -0.00012 -3.12556 D97 2.75006 -0.00054 0.00000 -0.05982 -0.05934 2.69071 D98 -0.38840 -0.00043 0.00000 -0.05677 -0.05649 -0.44489 D99 0.01222 -0.00006 0.00000 -0.02564 -0.02488 -0.01266 D100 -3.13185 -0.00014 0.00000 -0.02806 -0.02715 3.12419 Item Value Threshold Converged? Maximum Force 0.014885 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.389964 0.001800 NO RMS Displacement 0.067304 0.001200 NO Predicted change in Energy=-1.714266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085223 -1.552939 -0.041921 2 6 0 -1.801399 -1.778476 0.458755 3 6 0 -2.735785 0.770970 0.438452 4 6 0 -3.570520 -0.239095 -0.049640 5 1 0 -3.625483 -2.361043 -0.558230 6 1 0 -4.506805 0.017330 -0.567825 7 1 0 -3.006907 1.828766 0.286050 8 1 0 -1.321025 -2.760774 0.317689 9 6 0 -1.805666 0.487258 1.568289 10 1 0 -0.946049 1.208887 1.550527 11 1 0 -2.365637 0.683802 2.525263 12 6 0 -1.282132 -0.943494 1.579589 13 1 0 -0.159937 -0.940101 1.571880 14 1 0 -1.592758 -1.442523 2.540339 15 6 0 -1.285494 -1.361603 -2.302220 16 6 0 -0.734549 -0.704942 -1.085239 17 6 0 -1.207270 0.622999 -1.084572 18 6 0 -2.045841 0.787037 -2.303628 19 8 0 -2.077523 -0.433697 -3.006880 20 1 0 0.201251 -1.054028 -0.640846 21 1 0 -0.708890 1.487296 -0.637787 22 8 0 -1.187420 -2.477876 -2.798163 23 8 0 -2.674810 1.713523 -2.797657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396334 0.000000 3 C 2.398629 2.715358 0.000000 4 C 1.400628 2.399573 1.398302 0.000000 5 H 1.100676 2.168162 3.405062 2.182739 0.000000 6 H 2.182479 3.405585 2.171883 1.100408 2.536430 7 H 3.398475 3.807266 1.102572 2.169423 4.318559 8 H 2.168082 1.102528 3.806488 3.399121 2.497508 9 C 2.896972 2.522823 1.490686 2.501998 3.993324 10 H 3.839224 3.293619 2.152124 3.397798 4.936661 11 H 3.480122 3.263684 2.121176 2.988914 4.512895 12 C 2.500371 1.491007 2.520850 2.896081 3.474336 13 H 3.396648 2.153211 3.293542 3.840939 4.308880 14 H 2.984579 2.118817 3.259446 3.473870 3.817955 15 C 2.895615 2.839529 3.763309 3.399336 3.084791 16 C 2.708003 2.162074 2.916316 3.054866 3.373116 17 C 3.057537 2.915807 2.162836 2.720155 3.876764 18 C 3.416303 3.777880 2.827594 2.908274 3.930916 19 O 3.325529 3.727640 3.708752 3.318460 3.479473 20 H 3.377652 2.396780 3.622386 3.903831 4.044627 21 H 3.904491 3.614036 2.404105 3.393416 4.829344 22 O 3.471891 3.387277 4.840260 4.271497 3.312869 23 O 4.293285 4.853981 3.371132 3.488067 4.745620 6 7 8 9 10 6 H 0.000000 7 H 2.502019 0.000000 8 H 4.318702 4.889487 0.000000 9 C 3.475625 2.210602 3.514056 0.000000 10 H 4.311172 2.496055 4.173572 1.122500 0.000000 11 H 3.820468 2.595428 4.222523 1.126054 1.800293 12 C 3.991627 3.511911 2.212784 1.523570 2.178655 13 H 4.938650 4.174353 2.497192 2.178483 2.288357 14 H 4.503723 4.216986 2.598421 2.171235 2.903090 15 C 3.909786 4.454308 2.970331 4.320845 4.643953 16 C 3.875475 3.669294 2.557071 3.099975 3.264159 17 C 3.394230 2.563430 3.664587 2.722899 2.712056 18 C 3.108345 2.952165 4.470306 3.890925 4.030138 19 O 3.471862 4.101936 4.127995 4.674851 4.974763 20 H 4.828968 4.411566 2.479738 3.359100 3.352490 21 H 4.073065 2.500192 4.397016 2.658903 2.218664 22 O 4.713680 5.600899 3.131520 5.314146 5.706275 23 O 3.347451 3.103678 5.617602 4.617426 4.706376 11 12 13 14 15 11 H 0.000000 12 C 2.171722 0.000000 13 H 2.900192 1.122226 0.000000 14 H 2.262483 1.126303 1.800921 0.000000 15 C 5.353035 3.904262 4.056253 4.852971 0.000000 16 C 4.198188 2.730945 2.728692 3.798074 1.488551 17 C 3.791626 3.091481 3.255291 4.189864 2.329684 18 C 4.840571 4.319417 4.643189 5.351658 2.279207 19 O 5.651232 4.682759 4.989851 5.659007 1.408853 20 H 4.430938 2.672634 2.244903 3.672782 2.250594 21 H 3.659959 3.339776 3.328097 4.411977 3.349483 22 O 6.302640 4.639828 4.745286 5.453059 1.225416 23 O 5.430414 5.306559 5.697294 6.294892 3.410580 16 17 18 19 20 16 C 0.000000 17 C 1.409571 0.000000 18 C 2.330227 1.488694 0.000000 19 O 2.360054 2.359918 1.409169 0.000000 20 H 1.093192 2.234556 3.347206 3.343013 0.000000 21 H 2.237583 1.093165 2.247850 3.343048 2.699387 22 O 2.506491 3.542910 3.411907 2.239312 2.934241 23 O 3.542028 2.505510 1.223945 2.238544 4.536838 21 22 23 21 H 0.000000 22 O 4.540794 0.000000 23 O 2.929345 4.447489 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855590 -0.718864 1.432907 2 6 0 1.313058 -1.360846 0.280375 3 6 0 1.296582 1.354301 0.309993 4 6 0 0.849975 0.681628 1.451616 5 1 0 0.368043 -1.299528 2.230788 6 1 0 0.362353 1.236635 2.267146 7 1 0 1.141741 2.442050 0.217847 8 1 0 1.166359 -2.447046 0.161141 9 6 0 2.395964 0.775017 -0.513375 10 1 0 2.339497 1.168023 -1.563310 11 1 0 3.369844 1.146378 -0.087175 12 6 0 2.405146 -0.748443 -0.529198 13 1 0 2.357674 -1.120139 -1.587017 14 1 0 3.381956 -1.115995 -0.105752 15 6 0 -1.469055 -1.137494 -0.242014 16 6 0 -0.279960 -0.703847 -1.025462 17 6 0 -0.277802 0.705721 -1.023618 18 6 0 -1.468209 1.141713 -0.243200 19 8 0 -2.155838 0.002410 0.220386 20 1 0 0.135003 -1.345955 -1.806853 21 1 0 0.141108 1.353412 -1.798228 22 8 0 -1.955311 -2.221895 0.056768 23 8 0 -1.950264 2.225590 0.058255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536348 0.8561231 0.6496054 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 468.2421755220 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.019740 -0.001170 0.004024 Ang= 2.31 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) = -0.513217264361E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 6 0.001233592 0.003981823 0.001154907 2 6 -0.001741522 0.002051892 -0.001676156 3 6 -0.001845244 -0.003435192 -0.001646922 4 6 0.005552677 -0.001014532 0.001745597 5 1 -0.000885108 0.001114192 -0.000091815 6 1 0.000238614 -0.001148955 -0.000172273 7 1 0.000005518 -0.000276770 -0.000216110 8 1 -0.000229869 0.000117110 0.000205222 9 6 -0.000187263 -0.000740228 -0.000471726 10 1 -0.000025191 -0.000018026 0.000021482 11 1 -0.000015265 -0.000202840 -0.000002869 12 6 -0.000742175 -0.000205478 -0.000142304 13 1 0.000033249 -0.000045158 -0.000193757 14 1 0.000060552 0.000226717 0.000067473 15 6 0.000871344 -0.008361045 -0.004160503 16 6 -0.000208144 0.000052326 0.001116679 17 6 -0.001103353 0.000224049 0.000245022 18 6 -0.003801634 0.004517061 -0.002427592 19 8 0.000148855 -0.000181504 -0.000035846 20 1 -0.000081769 -0.000042246 -0.000106798 21 1 0.000130449 -0.000363168 0.000089609 22 8 -0.001175252 0.009473530 0.004052754 23 8 0.003766939 -0.005723559 0.002645926 ------------------------------------------------------------------- Cartesian Forces: Max 0.009473530 RMS 0.002346464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010364028 RMS 0.001159921 Search for a saddle point. Step number 40 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 23 25 26 29 30 31 32 34 36 37 39 40 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06550 -0.00167 0.00154 0.00602 0.00787 Eigenvalues --- 0.00825 0.00937 0.01101 0.01201 0.01362 Eigenvalues --- 0.01655 0.01780 0.01950 0.02170 0.02277 Eigenvalues --- 0.02688 0.02983 0.03084 0.03142 0.03354 Eigenvalues --- 0.03439 0.03658 0.03707 0.03923 0.04502 Eigenvalues --- 0.04669 0.05084 0.05238 0.05575 0.06776 Eigenvalues --- 0.07173 0.07610 0.09697 0.10419 0.10806 Eigenvalues --- 0.11701 0.12588 0.14126 0.14697 0.20667 Eigenvalues --- 0.25639 0.27532 0.28846 0.30546 0.31203 Eigenvalues --- 0.31597 0.31880 0.32225 0.32345 0.32507 Eigenvalues --- 0.32780 0.34067 0.36346 0.36861 0.39098 Eigenvalues --- 0.42966 0.47633 0.48665 0.55208 0.56993 Eigenvalues --- 0.75276 0.95947 1.12055 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51968 0.49103 0.19184 0.18276 -0.16642 D87 D98 D97 D88 R23 1 -0.15915 0.15498 0.15328 0.14756 -0.14646 RFO step: Lambda0=6.815134984D-06 Lambda=-1.75559558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.03847572 RMS(Int)= 0.00378270 Iteration 2 RMS(Cart)= 0.00327731 RMS(Int)= 0.00041559 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00041549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.00275 0.00000 -0.01311 -0.01311 2.62558 R2 2.64680 -0.00536 0.00000 -0.01246 -0.01254 2.63427 R3 2.07998 -0.00034 0.00000 -0.00078 -0.00078 2.07919 R4 2.08348 -0.00023 0.00000 -0.00063 -0.00063 2.08285 R5 2.81760 -0.00110 0.00000 -0.00103 -0.00110 2.81650 R6 4.08573 -0.00101 0.00000 0.01427 0.01436 4.10009 R7 4.52926 -0.00037 0.00000 -0.02914 -0.02892 4.50034 R8 2.64241 -0.00461 0.00000 -0.01962 -0.01969 2.62272 R9 2.08356 -0.00024 0.00000 -0.00027 -0.00027 2.08329 R10 2.81699 -0.00075 0.00000 0.00195 0.00210 2.81909 R11 4.08717 -0.00114 0.00000 0.00877 0.00855 4.09572 R12 4.54310 -0.00027 0.00000 0.00050 0.00044 4.54354 R13 2.07947 -0.00039 0.00000 -0.00020 -0.00020 2.07927 R14 2.12122 -0.00003 0.00000 0.00038 0.00038 2.12160 R15 2.12793 -0.00003 0.00000 -0.00064 -0.00064 2.12729 R16 2.87913 -0.00140 0.00000 -0.00161 -0.00144 2.87769 R17 2.12070 0.00014 0.00000 -0.00060 0.00011 2.12081 R18 2.12840 -0.00006 0.00000 0.00170 0.00170 2.13011 R19 4.24225 0.00014 0.00000 0.25725 0.25697 4.49922 R20 2.81295 -0.00001 0.00000 0.00269 0.00261 2.81556 R21 2.66235 -0.00094 0.00000 0.00025 0.00035 2.66269 R22 2.31570 -0.01036 0.00000 -0.02082 -0.02082 2.29488 R23 2.66370 -0.00096 0.00000 -0.00640 -0.00664 2.65706 R24 2.06583 0.00004 0.00000 -0.00190 -0.00229 2.06354 R25 2.81322 0.00001 0.00000 -0.00096 -0.00096 2.81226 R26 2.06578 -0.00005 0.00000 -0.00011 0.00004 2.06582 R27 2.66294 -0.00072 0.00000 -0.00069 -0.00055 2.66240 R28 2.31292 -0.00734 0.00000 -0.01607 -0.01607 2.29685 A1 2.06242 0.00042 0.00000 -0.00394 -0.00437 2.05805 A2 2.09544 0.00121 0.00000 0.02056 0.02071 2.11615 A3 2.11302 -0.00162 0.00000 -0.01337 -0.01333 2.09969 A4 2.09281 0.00042 0.00000 0.01022 0.00971 2.10252 A5 2.09358 -0.00032 0.00000 -0.01263 -0.01244 2.08114 A6 1.68849 -0.00024 0.00000 -0.01208 -0.01190 1.67659 A7 2.15905 -0.00015 0.00000 -0.01189 -0.01238 2.14667 A8 2.03017 -0.00014 0.00000 0.00416 0.00454 2.03471 A9 1.70724 -0.00017 0.00000 -0.02627 -0.02598 1.68126 A10 1.41673 -0.00012 0.00000 -0.04178 -0.04132 1.37541 A11 1.65782 0.00053 0.00000 0.03410 0.03367 1.69149 A12 1.45515 0.00034 0.00000 0.05073 0.05055 1.50570 A13 2.09206 0.00025 0.00000 0.00334 0.00315 2.09520 A14 2.09389 -0.00031 0.00000 -0.00149 -0.00138 2.09251 A15 1.69780 -0.00021 0.00000 0.02221 0.02243 1.72023 A16 2.16792 -0.00015 0.00000 0.02456 0.02398 2.19190 A17 2.02727 0.00007 0.00000 -0.00015 0.00001 2.02728 A18 1.71336 -0.00032 0.00000 -0.00575 -0.00576 1.70760 A19 1.42991 -0.00006 0.00000 0.01245 0.01259 1.44250 A20 1.65062 0.00050 0.00000 -0.02189 -0.02242 1.62820 A21 1.44038 0.00022 0.00000 -0.04200 -0.04204 1.39834 A22 2.05876 0.00131 0.00000 0.01046 0.00995 2.06871 A23 2.11296 -0.00178 0.00000 -0.01682 -0.01668 2.09629 A24 2.09899 0.00050 0.00000 0.00910 0.00927 2.10826 A25 1.92142 0.00009 0.00000 0.00172 0.00188 1.92330 A26 1.87614 0.00024 0.00000 0.00461 0.00499 1.88113 A27 1.98095 -0.00046 0.00000 -0.00313 -0.00405 1.97690 A28 1.85674 -0.00005 0.00000 -0.00430 -0.00446 1.85228 A29 1.91844 0.00034 0.00000 0.00095 0.00135 1.91978 A30 1.90550 -0.00015 0.00000 0.00011 0.00029 1.90579 A31 1.98302 -0.00057 0.00000 -0.00123 -0.00293 1.98009 A32 1.92281 0.00005 0.00000 0.00852 0.00855 1.93135 A33 1.87241 0.00030 0.00000 -0.00795 -0.00718 1.86523 A34 1.91848 0.00041 0.00000 0.00856 0.00984 1.92832 A35 1.90459 -0.00015 0.00000 -0.00971 -0.00965 1.89494 A36 1.85770 -0.00002 0.00000 0.00128 0.00070 1.85840 A37 1.73910 -0.00008 0.00000 -0.07473 -0.07406 1.66504 A38 1.90334 0.00053 0.00000 -0.00109 -0.00141 1.90192 A39 2.35055 0.00011 0.00000 0.00442 0.00454 2.35509 A40 2.02922 -0.00063 0.00000 -0.00316 -0.00304 2.02618 A41 1.75399 0.00007 0.00000 0.01420 0.01448 1.76847 A42 1.87754 -0.00042 0.00000 0.00508 0.00458 1.88212 A43 1.86696 -0.00026 0.00000 -0.00021 -0.00015 1.86681 A44 2.10402 0.00004 0.00000 -0.00641 -0.00610 2.09792 A45 2.19904 0.00026 0.00000 0.00914 0.00876 2.20779 A46 1.87737 -0.00039 0.00000 -0.00895 -0.00962 1.86775 A47 1.74265 0.00002 0.00000 -0.00940 -0.00885 1.73380 A48 1.86746 -0.00018 0.00000 0.00231 0.00229 1.86975 A49 2.20452 -0.00029 0.00000 -0.00228 -0.00217 2.20235 A50 2.09945 0.00046 0.00000 0.01132 0.01099 2.11044 A51 1.90273 0.00041 0.00000 -0.00078 -0.00097 1.90176 A52 2.35098 0.00019 0.00000 0.00353 0.00362 2.35459 A53 2.02946 -0.00060 0.00000 -0.00273 -0.00264 2.02683 A54 1.88421 -0.00050 0.00000 0.00012 -0.00002 1.88419 A55 0.96270 -0.00017 0.00000 -0.02042 -0.02169 0.94102 A56 1.82012 -0.00013 0.00000 -0.00502 -0.00593 1.81419 D1 -2.95312 0.00003 0.00000 0.01630 0.01640 -2.93672 D2 0.58644 0.00019 0.00000 0.01038 0.01022 0.59666 D3 -1.15432 -0.00022 0.00000 -0.01959 -0.01934 -1.17367 D4 -1.21058 0.00008 0.00000 -0.04218 -0.04172 -1.25231 D5 0.02236 -0.00005 0.00000 0.03674 0.03683 0.05920 D6 -2.72126 0.00011 0.00000 0.03082 0.03065 -2.69061 D7 1.82116 -0.00030 0.00000 0.00084 0.00109 1.82225 D8 1.76490 0.00001 0.00000 -0.02175 -0.02128 1.74361 D9 0.00620 -0.00009 0.00000 0.03092 0.03105 0.03724 D10 2.97916 0.00015 0.00000 0.05029 0.04999 3.02915 D11 -2.96754 -0.00029 0.00000 0.00688 0.00743 -2.96011 D12 0.00543 -0.00006 0.00000 0.02626 0.02638 0.03180 D13 -0.56538 0.00036 0.00000 -0.07047 -0.07033 -0.63571 D14 -2.72668 0.00020 0.00000 -0.08742 -0.08783 -2.81452 D15 1.54122 0.00003 0.00000 -0.08895 -0.08907 1.45215 D16 2.96038 0.00039 0.00000 -0.07771 -0.07762 2.88275 D17 0.79907 0.00023 0.00000 -0.09465 -0.09512 0.70395 D18 -1.21621 0.00006 0.00000 -0.09618 -0.09636 -1.31257 D19 1.19282 0.00034 0.00000 -0.06656 -0.06678 1.12604 D20 -0.96848 0.00017 0.00000 -0.08351 -0.08428 -1.05276 D21 -2.98376 0.00001 0.00000 -0.08504 -0.08552 -3.06928 D22 1.62147 0.00031 0.00000 -0.05626 -0.05666 1.56481 D23 -0.53983 0.00014 0.00000 -0.07320 -0.07416 -0.61399 D24 -2.55512 -0.00002 0.00000 -0.07473 -0.07540 -2.63052 D25 -0.93023 -0.00046 0.00000 0.03187 0.03199 -0.89824 D26 1.01962 -0.00085 0.00000 0.03918 0.03946 1.05908 D27 1.19098 -0.00012 0.00000 0.03375 0.03402 1.22500 D28 3.14083 -0.00051 0.00000 0.04106 0.04150 -3.10086 D29 -3.04203 -0.00019 0.00000 0.04037 0.04047 -3.00156 D30 -1.09219 -0.00058 0.00000 0.04768 0.04795 -1.04423 D31 2.42382 -0.00023 0.00000 0.03953 0.03885 2.46267 D32 -1.76154 0.00017 0.00000 0.02105 0.02132 -1.74022 D33 0.29827 -0.00003 0.00000 0.02224 0.02159 0.31986 D34 2.95330 -0.00005 0.00000 -0.01711 -0.01716 2.93613 D35 -0.02107 -0.00005 0.00000 -0.03371 -0.03364 -0.05471 D36 -0.59633 -0.00001 0.00000 -0.01242 -0.01218 -0.60851 D37 2.71249 -0.00001 0.00000 -0.02902 -0.02866 2.68384 D38 1.14168 0.00039 0.00000 -0.02504 -0.02532 1.11636 D39 -1.83269 0.00039 0.00000 -0.04164 -0.04180 -1.87448 D40 1.18662 -0.00006 0.00000 -0.05501 -0.05558 1.13104 D41 -1.78774 -0.00006 0.00000 -0.07162 -0.07206 -1.85980 D42 2.72633 -0.00014 0.00000 -0.05197 -0.05216 2.67417 D43 -1.54137 -0.00001 0.00000 -0.05362 -0.05369 -1.59506 D44 0.56767 -0.00033 0.00000 -0.05225 -0.05241 0.51526 D45 -0.80869 -0.00005 0.00000 -0.04664 -0.04664 -0.85533 D46 1.20680 0.00007 0.00000 -0.04829 -0.04817 1.15863 D47 -2.96735 -0.00024 0.00000 -0.04692 -0.04689 -3.01424 D48 0.96150 -0.00014 0.00000 -0.06447 -0.06463 0.89687 D49 2.97699 -0.00001 0.00000 -0.06612 -0.06616 2.91083 D50 -1.19716 -0.00032 0.00000 -0.06475 -0.06488 -1.26204 D51 0.53805 -0.00002 0.00000 -0.05481 -0.05489 0.48316 D52 2.55354 0.00011 0.00000 -0.05646 -0.05642 2.49712 D53 -1.62061 -0.00020 0.00000 -0.05509 -0.05514 -1.67575 D54 -0.99023 0.00058 0.00000 0.05007 0.04971 -0.94052 D55 0.95544 0.00027 0.00000 0.04597 0.04575 1.00119 D56 -3.11432 0.00044 0.00000 0.04248 0.04223 -3.07209 D57 -1.16865 0.00014 0.00000 0.03838 0.03827 -1.13039 D58 1.12209 0.00033 0.00000 0.04801 0.04741 1.16950 D59 3.06776 0.00002 0.00000 0.04391 0.04345 3.11120 D60 0.00078 -0.00001 0.00000 0.08447 0.08440 0.08518 D61 2.16443 -0.00004 0.00000 0.10137 0.10118 2.26562 D62 -2.08762 0.00007 0.00000 0.10216 0.10197 -1.98565 D63 -2.15950 -0.00007 0.00000 0.08377 0.08385 -2.07565 D64 0.00415 -0.00009 0.00000 0.10067 0.10063 0.10478 D65 2.03529 0.00002 0.00000 0.10146 0.10142 2.13671 D66 2.09321 -0.00012 0.00000 0.08835 0.08830 2.18151 D67 -2.02632 -0.00015 0.00000 0.10526 0.10508 -1.92124 D68 0.00481 -0.00003 0.00000 0.10604 0.10587 0.11068 D69 0.58586 -0.00022 0.00000 0.03204 0.02995 0.61581 D70 -1.61241 0.00018 0.00000 0.02140 0.02032 -1.59209 D71 2.61039 0.00015 0.00000 0.02769 0.02620 2.63659 D72 -0.40432 0.00023 0.00000 -0.02800 -0.02754 -0.43185 D73 0.36169 -0.00034 0.00000 -0.01203 -0.01163 0.35006 D74 1.95382 -0.00049 0.00000 0.04065 0.04032 1.99414 D75 -0.00419 0.00003 0.00000 0.02941 0.02941 0.02522 D76 -2.68038 -0.00011 0.00000 0.02170 0.02185 -2.65853 D77 -1.20226 -0.00027 0.00000 0.05617 0.05589 -1.14637 D78 3.12292 0.00025 0.00000 0.04493 0.04498 -3.11528 D79 0.44673 0.00011 0.00000 0.03722 0.03742 0.48415 D80 0.01049 -0.00011 0.00000 -0.03380 -0.03388 -0.02339 D81 -3.11962 -0.00029 0.00000 -0.04618 -0.04622 3.11735 D82 -0.01612 0.00005 0.00000 -0.04459 -0.04434 -0.06046 D83 -1.87522 0.00027 0.00000 -0.03127 -0.03140 -1.90662 D84 1.76316 0.00014 0.00000 -0.05820 -0.05829 1.70487 D85 1.85564 -0.00015 0.00000 -0.02653 -0.02609 1.82955 D86 -0.00347 0.00006 0.00000 -0.01321 -0.01314 -0.01661 D87 -2.64827 -0.00006 0.00000 -0.04014 -0.04004 -2.68831 D88 -1.78397 -0.00010 0.00000 -0.02385 -0.02327 -1.80724 D89 2.64011 0.00012 0.00000 -0.01053 -0.01032 2.62979 D90 -0.00469 -0.00001 0.00000 -0.03746 -0.03722 -0.04191 D91 -2.45087 0.00019 0.00000 0.00284 0.00320 -2.44766 D92 1.24996 0.00019 0.00000 -0.00257 -0.00223 1.24774 D93 -1.94337 0.00035 0.00000 0.00574 0.00609 -1.93728 D94 1.20421 0.00044 0.00000 0.00204 0.00231 1.20652 D95 0.01005 -0.00013 0.00000 -0.00707 -0.00720 0.00285 D96 -3.12556 -0.00003 0.00000 -0.01076 -0.01098 -3.13654 D97 2.69071 -0.00025 0.00000 0.01349 0.01368 2.70439 D98 -0.44489 -0.00016 0.00000 0.00980 0.00990 -0.43500 D99 -0.01266 0.00015 0.00000 0.02553 0.02568 0.01303 D100 3.12419 0.00008 0.00000 0.02849 0.02869 -3.13031 Item Value Threshold Converged? Maximum Force 0.010364 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.199782 0.001800 NO RMS Displacement 0.039021 0.001200 NO Predicted change in Energy=-6.984390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056762 -1.577435 -0.035900 2 6 0 -1.777967 -1.780139 0.468102 3 6 0 -2.745017 0.748626 0.422046 4 6 0 -3.559616 -0.277298 -0.036356 5 1 0 -3.603727 -2.384408 -0.545995 6 1 0 -4.522250 -0.057988 -0.522060 7 1 0 -3.034363 1.799347 0.255884 8 1 0 -1.263528 -2.742994 0.316127 9 6 0 -1.793794 0.497991 1.543570 10 1 0 -0.919890 1.199423 1.474700 11 1 0 -2.322025 0.750017 2.505176 12 6 0 -1.302155 -0.941961 1.604955 13 1 0 -0.182627 -0.971975 1.677600 14 1 0 -1.696612 -1.416087 2.548457 15 6 0 -1.309632 -1.342162 -2.322229 16 6 0 -0.739105 -0.703308 -1.103105 17 6 0 -1.193486 0.627202 -1.086416 18 6 0 -2.025544 0.821515 -2.304865 19 8 0 -2.063626 -0.385507 -3.030530 20 1 0 0.191568 -1.077260 -0.671337 21 1 0 -0.695614 1.473262 -0.605417 22 8 0 -1.265577 -2.454099 -2.808457 23 8 0 -2.644525 1.752517 -2.781725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389397 0.000000 3 C 2.391121 2.707759 0.000000 4 C 1.393994 2.384802 1.387884 0.000000 5 H 1.100261 2.174151 3.389748 2.168316 0.000000 6 H 2.166269 3.387818 2.168068 1.100304 2.501297 7 H 3.389439 3.799512 1.102427 2.161886 4.297790 8 H 2.167519 1.102195 3.794396 3.387612 2.519597 9 C 2.897793 2.519277 1.491797 2.493063 3.993791 10 H 3.815636 3.259958 2.154620 3.381145 4.912233 11 H 3.523342 3.293532 2.125643 3.007722 4.558183 12 C 2.484931 1.490428 2.517779 2.869113 3.464748 13 H 3.400487 2.158963 3.332075 3.850230 4.317785 14 H 2.924883 2.113534 3.210414 3.383619 3.761697 15 C 2.887060 2.863059 3.736679 3.379582 3.082881 16 C 2.697139 2.169675 2.908244 3.045442 3.367867 17 C 3.071775 2.924625 2.167360 2.742136 3.895011 18 C 3.459273 3.810412 2.821169 2.950745 3.982741 19 O 3.372657 3.777171 3.697409 3.348846 3.541247 20 H 3.347477 2.381476 3.626690 3.887739 4.016044 21 H 3.899503 3.592847 2.404336 3.404526 4.831384 22 O 3.415253 3.384170 4.783549 4.205427 3.254310 23 O 4.335674 4.877699 3.358874 3.534768 4.799240 6 7 8 9 10 6 H 0.000000 7 H 2.503737 0.000000 8 H 4.304774 4.875689 0.000000 9 C 3.467046 2.211487 3.505964 0.000000 10 H 4.306405 2.513248 4.123473 1.122701 0.000000 11 H 3.828579 2.582216 4.255993 1.125714 1.797172 12 C 3.959117 3.512165 2.215015 1.522806 2.179132 13 H 4.950373 4.223020 2.481625 2.185091 2.302106 14 H 4.388249 4.169471 2.632782 2.164009 2.932088 15 C 3.900080 4.414798 2.987536 4.308709 4.585654 16 C 3.881525 3.657641 2.539597 3.091985 3.209072 17 C 3.445091 2.562132 3.651061 2.700720 2.638486 18 C 3.191467 2.920839 4.489542 3.868956 3.956058 19 O 3.527680 4.064042 4.171092 4.666451 4.910930 20 H 4.825068 4.420547 2.422201 3.365842 3.320256 21 H 4.122477 2.513547 4.352997 2.602941 2.110018 22 O 4.644876 5.532684 3.137911 5.285261 5.640315 23 O 3.451067 3.062879 5.631469 4.583203 4.625736 11 12 13 14 15 11 H 0.000000 12 C 2.171018 0.000000 13 H 2.868303 1.122284 0.000000 14 H 2.254999 1.127203 1.802159 0.000000 15 C 5.357797 3.947529 4.172026 4.886593 0.000000 16 C 4.199700 2.776251 2.848537 3.841715 1.489933 17 C 3.766725 3.117300 3.349475 4.200055 2.327899 18 C 4.819700 4.349693 4.740566 5.354417 2.279107 19 O 5.656874 4.730454 5.103781 5.685234 1.409037 20 H 4.443797 2.725990 2.380885 3.747946 2.247046 21 H 3.583865 3.329705 3.384450 4.392864 3.354262 22 O 6.294214 4.665416 4.847079 5.473553 1.214398 23 O 5.390764 5.320256 5.776622 6.272911 3.401487 16 17 18 19 20 16 C 0.000000 17 C 1.406057 0.000000 18 C 2.328999 1.488185 0.000000 19 O 2.360153 2.358453 1.408880 0.000000 20 H 1.091977 2.235141 3.345047 3.336197 0.000000 21 H 2.233168 1.093186 2.254242 3.347783 2.701222 22 O 2.500134 3.530585 3.400118 2.228288 2.930228 23 O 3.532629 2.499184 1.215441 2.229461 4.528222 21 22 23 21 H 0.000000 22 O 4.538987 0.000000 23 O 2.934715 4.426943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887111 -0.778747 1.390970 2 6 0 1.359065 -1.351110 0.216200 3 6 0 1.251516 1.350386 0.365563 4 6 0 0.855186 0.612511 1.472217 5 1 0 0.423162 -1.391625 2.178183 6 1 0 0.391327 1.104203 2.340401 7 1 0 1.056556 2.434734 0.326485 8 1 0 1.226257 -2.428788 0.026973 9 6 0 2.351964 0.848232 -0.507544 10 1 0 2.231468 1.246024 -1.550472 11 1 0 3.319468 1.273947 -0.120331 12 6 0 2.450115 -0.671106 -0.537841 13 1 0 2.489812 -1.041074 -1.596646 14 1 0 3.421570 -0.977802 -0.055349 15 6 0 -1.458118 -1.147488 -0.251907 16 6 0 -0.280598 -0.684132 -1.038447 17 6 0 -0.297959 0.721593 -1.013275 18 6 0 -1.496813 1.131208 -0.232469 19 8 0 -2.177149 -0.023709 0.201414 20 1 0 0.135910 -1.314515 -1.826833 21 1 0 0.137011 1.385988 -1.764564 22 8 0 -1.905190 -2.231142 0.065241 23 8 0 -1.987830 2.194954 0.091016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615075 0.8530635 0.6491562 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 468.4493659012 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.012211 -0.001644 -0.009416 Ang= -1.78 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) = -0.505873307849E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 6 -0.001341675 -0.004245577 0.000374699 2 6 0.003252233 -0.002270905 0.000373331 3 6 0.001848479 0.004405852 0.004528780 4 6 -0.005827720 0.002190093 -0.001903550 5 1 0.000539945 -0.000313439 -0.000729747 6 1 0.000159477 0.000534121 -0.001540928 7 1 0.000061198 0.000121726 -0.000007815 8 1 -0.000777106 -0.000515848 0.000909032 9 6 0.000967184 0.000348186 -0.000160504 10 1 -0.000030475 0.000043435 0.000516137 11 1 -0.000417571 -0.000372748 -0.000104924 12 6 0.000187720 -0.000276140 0.000224447 13 1 -0.000611373 0.000606434 -0.001209902 14 1 0.000740223 -0.000372167 0.000049302 15 6 -0.001150238 0.010645802 0.004569308 16 6 0.001472972 0.000875477 0.000224068 17 6 0.000444689 -0.000765190 -0.000307310 18 6 0.004399238 -0.007405904 0.003756459 19 8 -0.000644797 -0.000358178 0.000259053 20 1 0.000562036 0.000221892 0.001038357 21 1 -0.000035396 0.000227970 -0.001264728 22 8 0.001492687 -0.012412595 -0.005341003 23 8 -0.005291727 0.009087703 -0.004252562 ------------------------------------------------------------------- Cartesian Forces: Max 0.012412595 RMS 0.003131263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013557935 RMS 0.001495881 Search for a saddle point. Step number 41 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 25 26 30 37 40 41 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 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06553 -0.00064 0.00119 0.00680 0.00781 Eigenvalues --- 0.00832 0.00952 0.01118 0.01220 0.01359 Eigenvalues --- 0.01664 0.01780 0.01945 0.02166 0.02276 Eigenvalues --- 0.02683 0.02967 0.03083 0.03140 0.03352 Eigenvalues --- 0.03439 0.03659 0.03704 0.03928 0.04517 Eigenvalues --- 0.04672 0.05111 0.05244 0.05587 0.06777 Eigenvalues --- 0.07179 0.07613 0.09658 0.10413 0.10809 Eigenvalues --- 0.11700 0.12570 0.14127 0.14693 0.20670 Eigenvalues --- 0.25624 0.27592 0.28834 0.30568 0.31222 Eigenvalues --- 0.31598 0.31883 0.32225 0.32353 0.32522 Eigenvalues --- 0.32779 0.34062 0.36330 0.36860 0.39110 Eigenvalues --- 0.42962 0.47602 0.48642 0.55211 0.57191 Eigenvalues --- 0.75332 0.96492 1.12057 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.52038 0.49116 0.19132 0.18483 -0.16911 D87 D98 D97 R23 D88 1 -0.16130 0.15500 0.15355 -0.14604 0.14555 RFO step: Lambda0=1.001694312D-05 Lambda=-1.55479036D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04489474 RMS(Int)= 0.00415105 Iteration 2 RMS(Cart)= 0.00410089 RMS(Int)= 0.00054012 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00054006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00322 0.00000 0.00017 0.00033 2.62591 R2 2.63427 0.00546 0.00000 0.00018 0.00043 2.63469 R3 2.07919 0.00030 0.00000 0.00012 0.00012 2.07932 R4 2.08285 -0.00004 0.00000 0.00019 0.00019 2.08303 R5 2.81650 0.00064 0.00000 -0.00024 0.00034 2.81684 R6 4.10009 0.00057 0.00000 0.00405 0.00340 4.10349 R7 4.50034 0.00054 0.00000 0.02521 0.02501 4.52534 R8 2.62272 0.00462 0.00000 0.00229 0.00238 2.62510 R9 2.08329 0.00010 0.00000 0.00046 0.00046 2.08374 R10 2.81909 0.00081 0.00000 -0.00030 -0.00059 2.81849 R11 4.09572 0.00114 0.00000 -0.01654 -0.01699 4.07873 R12 4.54354 0.00030 0.00000 -0.03683 -0.03651 4.50703 R13 2.07927 0.00065 0.00000 0.00007 0.00007 2.07935 R14 2.12160 -0.00003 0.00000 0.00008 0.00008 2.12168 R15 2.12729 0.00002 0.00000 0.00003 0.00003 2.12732 R16 2.87769 0.00131 0.00000 -0.00005 -0.00081 2.87687 R17 2.12081 -0.00055 0.00000 0.00016 0.00037 2.12117 R18 2.13011 -0.00006 0.00000 -0.00134 -0.00134 2.12877 R19 4.49922 -0.00063 0.00000 -0.25591 -0.25597 4.24325 R20 2.81556 0.00087 0.00000 -0.00274 -0.00274 2.81282 R21 2.66269 0.00116 0.00000 0.00126 0.00117 2.66387 R22 2.29488 0.01356 0.00000 0.00078 0.00078 2.29566 R23 2.65706 0.00083 0.00000 0.00132 0.00190 2.65896 R24 2.06354 0.00038 0.00000 0.00057 0.00118 2.06472 R25 2.81226 0.00078 0.00000 0.00285 0.00290 2.81516 R26 2.06582 -0.00018 0.00000 -0.00016 0.00048 2.06630 R27 2.66240 0.00133 0.00000 -0.00134 -0.00139 2.66101 R28 2.29685 0.01132 0.00000 0.00068 0.00068 2.29753 A1 2.05805 -0.00028 0.00000 0.00288 0.00248 2.06053 A2 2.11615 -0.00041 0.00000 -0.00252 -0.00233 2.11382 A3 2.09969 0.00065 0.00000 -0.00125 -0.00114 2.09855 A4 2.10252 -0.00021 0.00000 -0.00335 -0.00405 2.09847 A5 2.08114 0.00013 0.00000 0.00485 0.00514 2.08628 A6 1.67659 -0.00010 0.00000 0.02021 0.02043 1.69702 A7 2.14667 -0.00008 0.00000 0.02421 0.02272 2.16939 A8 2.03471 0.00008 0.00000 -0.00207 -0.00150 2.03320 A9 1.68126 0.00052 0.00000 0.01595 0.01608 1.69734 A10 1.37541 0.00046 0.00000 0.04475 0.04491 1.42032 A11 1.69149 -0.00043 0.00000 -0.03565 -0.03643 1.65506 A12 1.50570 -0.00036 0.00000 -0.06728 -0.06697 1.43873 A13 2.09520 -0.00046 0.00000 -0.00036 -0.00042 2.09478 A14 2.09251 0.00024 0.00000 0.00297 0.00347 2.09598 A15 1.72023 -0.00049 0.00000 -0.01889 -0.01870 1.70153 A16 2.19190 -0.00059 0.00000 -0.01607 -0.01747 2.17443 A17 2.02728 0.00040 0.00000 -0.00208 -0.00247 2.02481 A18 1.70760 0.00040 0.00000 0.00041 0.00073 1.70833 A19 1.44250 0.00011 0.00000 -0.02954 -0.02908 1.41342 A20 1.62820 -0.00034 0.00000 0.01807 0.01739 1.64559 A21 1.39834 0.00021 0.00000 0.04462 0.04465 1.44300 A22 2.06871 -0.00128 0.00000 -0.00132 -0.00183 2.06689 A23 2.09629 0.00094 0.00000 0.00052 0.00067 2.09696 A24 2.10826 0.00029 0.00000 -0.00039 -0.00014 2.10812 A25 1.92330 0.00008 0.00000 -0.00314 -0.00302 1.92028 A26 1.88113 -0.00037 0.00000 -0.00170 -0.00175 1.87939 A27 1.97690 0.00062 0.00000 0.00330 0.00320 1.98010 A28 1.85228 0.00013 0.00000 0.00267 0.00265 1.85493 A29 1.91978 -0.00056 0.00000 -0.00068 -0.00106 1.91873 A30 1.90579 0.00008 0.00000 -0.00047 -0.00002 1.90577 A31 1.98009 0.00080 0.00000 -0.00063 -0.00099 1.97910 A32 1.93135 -0.00010 0.00000 -0.00931 -0.00829 1.92307 A33 1.86523 -0.00026 0.00000 0.00701 0.00683 1.87206 A34 1.92832 -0.00072 0.00000 -0.00206 -0.00323 1.92509 A35 1.89494 0.00017 0.00000 0.00448 0.00501 1.89995 A36 1.85840 0.00008 0.00000 0.00130 0.00143 1.85983 A37 1.66504 0.00039 0.00000 0.04835 0.04799 1.71303 A38 1.90192 -0.00056 0.00000 -0.00046 -0.00043 1.90149 A39 2.35509 -0.00046 0.00000 0.00073 0.00072 2.35581 A40 2.02618 0.00102 0.00000 -0.00028 -0.00029 2.02589 A41 1.76847 -0.00041 0.00000 -0.03352 -0.03225 1.73622 A42 1.88212 0.00047 0.00000 0.00563 0.00384 1.88596 A43 1.86681 0.00024 0.00000 0.00271 0.00251 1.86932 A44 2.09792 0.00010 0.00000 0.00896 0.00794 2.10586 A45 2.20779 -0.00035 0.00000 -0.00493 -0.00355 2.20424 A46 1.86775 0.00062 0.00000 0.00013 -0.00154 1.86622 A47 1.73380 -0.00023 0.00000 0.03075 0.03187 1.76567 A48 1.86975 0.00038 0.00000 -0.00287 -0.00309 1.86666 A49 2.20235 0.00011 0.00000 0.00079 0.00163 2.20398 A50 2.11044 -0.00054 0.00000 -0.00552 -0.00611 2.10432 A51 1.90176 -0.00066 0.00000 0.00100 0.00110 1.90287 A52 2.35459 -0.00027 0.00000 -0.00146 -0.00152 2.35307 A53 2.02683 0.00093 0.00000 0.00046 0.00040 2.02723 A54 1.88419 0.00061 0.00000 0.00027 0.00022 1.88441 A55 0.94102 0.00001 0.00000 0.02286 0.02212 0.96314 A56 1.81419 -0.00015 0.00000 0.04749 0.04627 1.86047 D1 -2.93672 -0.00028 0.00000 -0.00102 -0.00027 -2.93699 D2 0.59666 -0.00032 0.00000 0.00105 0.00122 0.59788 D3 -1.17367 0.00022 0.00000 0.02961 0.03052 -1.14315 D4 -1.25231 0.00015 0.00000 0.07382 0.07471 -1.17760 D5 0.05920 -0.00057 0.00000 -0.00810 -0.00793 0.05127 D6 -2.69061 -0.00061 0.00000 -0.00603 -0.00643 -2.69704 D7 1.82225 -0.00007 0.00000 0.02253 0.02286 1.84511 D8 1.74361 -0.00015 0.00000 0.06674 0.06705 1.81067 D9 0.03724 -0.00023 0.00000 -0.02054 -0.02067 0.01657 D10 3.02915 -0.00051 0.00000 -0.02952 -0.03009 2.99906 D11 -2.96011 0.00016 0.00000 -0.01341 -0.01298 -2.97308 D12 0.03180 -0.00013 0.00000 -0.02240 -0.02239 0.00941 D13 -0.63571 -0.00010 0.00000 0.02187 0.02174 -0.61397 D14 -2.81452 0.00033 0.00000 0.03245 0.03323 -2.78129 D15 1.45215 0.00042 0.00000 0.03178 0.03201 1.48415 D16 2.88275 -0.00007 0.00000 0.02422 0.02382 2.90657 D17 0.70395 0.00036 0.00000 0.03480 0.03531 0.73926 D18 -1.31257 0.00045 0.00000 0.03413 0.03408 -1.27849 D19 1.12604 -0.00044 0.00000 0.02546 0.02507 1.15111 D20 -1.05276 -0.00002 0.00000 0.03604 0.03656 -1.01620 D21 -3.06928 0.00008 0.00000 0.03537 0.03533 -3.03395 D22 1.56481 -0.00039 0.00000 0.00891 0.00837 1.57318 D23 -0.61399 0.00004 0.00000 0.01949 0.01986 -0.59413 D24 -2.63052 0.00014 0.00000 0.01882 0.01864 -2.61188 D25 -0.89824 0.00019 0.00000 -0.07371 -0.07358 -0.97182 D26 1.05908 0.00044 0.00000 -0.08314 -0.08319 0.97589 D27 1.22500 0.00006 0.00000 -0.07010 -0.07002 1.15498 D28 -3.10086 0.00031 0.00000 -0.07953 -0.07963 3.10270 D29 -3.00156 0.00016 0.00000 -0.07586 -0.07555 -3.07711 D30 -1.04423 0.00041 0.00000 -0.08529 -0.08516 -1.12939 D31 2.46267 -0.00018 0.00000 -0.02952 -0.02947 2.43319 D32 -1.74022 -0.00014 0.00000 -0.00190 -0.00024 -1.74046 D33 0.31986 -0.00005 0.00000 0.00535 0.00578 0.32565 D34 2.93613 -0.00002 0.00000 0.01830 0.01802 2.95415 D35 -0.05471 0.00021 0.00000 0.02727 0.02743 -0.02728 D36 -0.60851 0.00058 0.00000 0.01933 0.01911 -0.58940 D37 2.68384 0.00082 0.00000 0.02831 0.02852 2.71235 D38 1.11636 -0.00005 0.00000 0.02992 0.02907 1.14543 D39 -1.87448 0.00018 0.00000 0.03889 0.03847 -1.83601 D40 1.13104 0.00067 0.00000 0.07370 0.07279 1.20384 D41 -1.85980 0.00090 0.00000 0.08267 0.08220 -1.77760 D42 2.67417 -0.00019 0.00000 0.00370 0.00362 2.67779 D43 -1.59506 -0.00021 0.00000 0.00426 0.00420 -1.59086 D44 0.51526 0.00003 0.00000 0.00457 0.00498 0.52024 D45 -0.85533 0.00020 0.00000 0.00502 0.00506 -0.85027 D46 1.15863 0.00019 0.00000 0.00558 0.00564 1.16427 D47 -3.01424 0.00042 0.00000 0.00589 0.00642 -3.00782 D48 0.89687 0.00054 0.00000 0.01438 0.01437 0.91124 D49 2.91083 0.00052 0.00000 0.01495 0.01494 2.92578 D50 -1.26204 0.00076 0.00000 0.01526 0.01573 -1.24631 D51 0.48316 0.00033 0.00000 -0.00405 -0.00349 0.47967 D52 2.49712 0.00031 0.00000 -0.00349 -0.00292 2.49421 D53 -1.67575 0.00055 0.00000 -0.00318 -0.00213 -1.67788 D54 -0.94052 -0.00118 0.00000 -0.08193 -0.08158 -1.02210 D55 1.00119 -0.00067 0.00000 -0.07294 -0.07271 0.92847 D56 -3.07209 -0.00068 0.00000 -0.07681 -0.07664 3.13445 D57 -1.13039 -0.00017 0.00000 -0.06782 -0.06777 -1.19816 D58 1.16950 -0.00108 0.00000 -0.07806 -0.07750 1.09199 D59 3.11120 -0.00058 0.00000 -0.06907 -0.06864 3.04257 D60 0.08518 0.00007 0.00000 -0.02233 -0.02251 0.06267 D61 2.26562 -0.00002 0.00000 -0.03680 -0.03673 2.22888 D62 -1.98565 -0.00022 0.00000 -0.03377 -0.03390 -2.01955 D63 -2.07565 -0.00006 0.00000 -0.02011 -0.02007 -2.09572 D64 0.10478 -0.00015 0.00000 -0.03457 -0.03430 0.07049 D65 2.13671 -0.00035 0.00000 -0.03155 -0.03146 2.10524 D66 2.18151 0.00006 0.00000 -0.02266 -0.02265 2.15886 D67 -1.92124 -0.00003 0.00000 -0.03713 -0.03688 -1.95812 D68 0.11068 -0.00023 0.00000 -0.03410 -0.03404 0.07664 D69 0.61581 0.00015 0.00000 0.02478 0.02499 0.64080 D70 -1.59209 -0.00028 0.00000 0.03405 0.03472 -1.55737 D71 2.63659 -0.00016 0.00000 0.02905 0.02964 2.66623 D72 -0.43185 -0.00016 0.00000 -0.00746 -0.00760 -0.43945 D73 0.35006 0.00010 0.00000 -0.05831 -0.05896 0.29110 D74 1.99414 0.00017 0.00000 -0.03190 -0.03305 1.96109 D75 0.02522 -0.00027 0.00000 -0.02512 -0.02491 0.00031 D76 -2.65853 -0.00013 0.00000 -0.03630 -0.03711 -2.69564 D77 -1.14637 -0.00004 0.00000 -0.03303 -0.03379 -1.18016 D78 -3.11528 -0.00047 0.00000 -0.02625 -0.02565 -3.14094 D79 0.48415 -0.00033 0.00000 -0.03742 -0.03785 0.44630 D80 -0.02339 0.00037 0.00000 0.01902 0.01857 -0.00482 D81 3.11735 0.00053 0.00000 0.01991 0.01915 3.13650 D82 -0.06046 0.00035 0.00000 0.08841 0.08840 0.02793 D83 -1.90662 0.00021 0.00000 0.05501 0.05448 -1.85214 D84 1.70487 0.00046 0.00000 0.07325 0.07262 1.77749 D85 1.82955 0.00019 0.00000 0.05399 0.05458 1.88412 D86 -0.01661 0.00005 0.00000 0.02058 0.02066 0.00405 D87 -2.68831 0.00030 0.00000 0.03883 0.03880 -2.64950 D88 -1.80724 0.00021 0.00000 0.07102 0.07173 -1.73551 D89 2.62979 0.00007 0.00000 0.03762 0.03781 2.66760 D90 -0.04191 0.00032 0.00000 0.05587 0.05596 0.01404 D91 -2.44766 0.00030 0.00000 0.05605 0.05709 -2.39057 D92 1.24774 0.00027 0.00000 0.03926 0.03979 1.28753 D93 -1.93728 -0.00053 0.00000 -0.02111 -0.02013 -1.95741 D94 1.20652 -0.00036 0.00000 -0.01667 -0.01585 1.19068 D95 0.00285 0.00017 0.00000 -0.00969 -0.01002 -0.00717 D96 -3.13654 0.00034 0.00000 -0.00525 -0.00574 3.14091 D97 2.70439 0.00013 0.00000 -0.02478 -0.02446 2.67993 D98 -0.43500 0.00030 0.00000 -0.02034 -0.02018 -0.45518 D99 0.01303 -0.00033 0.00000 -0.00617 -0.00567 0.00736 D100 -3.13031 -0.00047 0.00000 -0.00968 -0.00906 -3.13937 Item Value Threshold Converged? Maximum Force 0.013558 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.241476 0.001800 NO RMS Displacement 0.045665 0.001200 NO Predicted change in Energy=-8.755403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090703 -1.544792 -0.044082 2 6 0 -1.811473 -1.780682 0.444623 3 6 0 -2.731399 0.767506 0.447359 4 6 0 -3.565967 -0.234131 -0.032159 5 1 0 -3.657206 -2.334968 -0.559265 6 1 0 -4.514906 0.014148 -0.530783 7 1 0 -3.004130 1.826749 0.307705 8 1 0 -1.325081 -2.755880 0.278904 9 6 0 -1.777175 0.478495 1.556616 10 1 0 -0.896937 1.172912 1.497238 11 1 0 -2.298996 0.712647 2.526225 12 6 0 -1.297777 -0.966199 1.582447 13 1 0 -0.176284 -1.003905 1.610480 14 1 0 -1.659235 -1.452878 2.531911 15 6 0 -1.248441 -1.354813 -2.293438 16 6 0 -0.728890 -0.672405 -1.076901 17 6 0 -1.227365 0.643268 -1.095691 18 6 0 -2.061647 0.774174 -2.322926 19 8 0 -2.045272 -0.448254 -3.021690 20 1 0 0.197549 -1.006303 -0.603613 21 1 0 -0.752499 1.521499 -0.649795 22 8 0 -1.137793 -2.468113 -2.766814 23 8 0 -2.714247 1.669202 -2.824127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389570 0.000000 3 C 2.391095 2.709157 0.000000 4 C 1.394220 2.386920 1.389143 0.000000 5 H 1.100327 2.172960 3.390540 2.167875 0.000000 6 H 2.166917 3.388419 2.169149 1.100343 2.500962 7 H 3.390950 3.801938 1.102670 2.162960 4.300935 8 H 2.165288 1.102294 3.797414 3.387853 2.513663 9 C 2.895044 2.518250 1.491483 2.496361 3.990871 10 H 3.817615 3.266204 2.152174 3.382683 4.914623 11 H 3.511312 3.284423 2.124068 3.007812 4.544551 12 C 2.488966 1.490607 2.519807 2.878812 3.468050 13 H 3.394697 2.153241 3.319542 3.844576 4.312348 14 H 2.948438 2.118348 3.228776 3.419857 3.784883 15 C 2.913695 2.827605 3.770328 3.426402 3.125733 16 C 2.721384 2.171474 2.899441 3.054926 3.406919 17 C 3.060313 2.930748 2.158369 2.714772 3.880950 18 C 3.410232 3.774811 2.850104 2.920149 3.914470 19 O 3.340878 3.720934 3.739404 3.360901 3.495935 20 H 3.378704 2.394709 3.581854 3.884181 4.077555 21 H 3.903361 3.636423 2.385016 3.373324 4.828857 22 O 3.475578 3.352572 4.831120 4.285445 3.352378 23 O 4.266160 4.837502 3.393519 3.484708 4.695972 6 7 8 9 10 6 H 0.000000 7 H 2.504203 0.000000 8 H 4.301585 4.880627 0.000000 9 C 3.473907 2.209748 3.506867 0.000000 10 H 4.306426 2.506543 4.135583 1.122746 0.000000 11 H 3.839722 2.580750 4.246133 1.125730 1.799007 12 C 3.971995 3.512430 2.214256 1.522376 2.178010 13 H 4.944197 4.207914 2.482387 2.182490 2.295800 14 H 4.437017 4.184709 2.624026 2.166867 2.923425 15 C 3.956109 4.468862 2.930154 4.296916 4.569701 16 C 3.886325 3.652345 2.556270 3.059229 3.171691 17 C 3.394531 2.554808 3.667869 2.713701 2.667019 18 C 3.131756 2.986036 4.446720 3.901178 4.013626 19 O 3.538012 4.144867 4.091177 4.678849 4.936351 20 H 4.822226 4.371205 2.481583 3.281882 3.218766 21 H 4.054871 2.465731 4.414329 2.646898 2.179938 22 O 4.750405 5.601939 3.065009 5.270992 5.612238 23 O 3.352761 3.149163 5.580316 4.635385 4.714140 11 12 13 14 15 11 H 0.000000 12 C 2.170640 0.000000 13 H 2.879418 1.122477 0.000000 14 H 2.258057 1.126494 1.802708 0.000000 15 C 5.348571 3.895631 4.063648 4.843796 0.000000 16 C 4.167268 2.735339 2.763564 3.807651 1.488481 17 C 3.777762 3.125343 3.337861 4.211868 2.329671 18 C 4.855346 4.343309 4.710397 5.356410 2.279200 19 O 5.673749 4.693090 5.025819 5.656922 1.409659 20 H 4.356996 2.648862 2.245432 3.671319 2.251190 21 H 3.623948 3.386573 3.437810 4.448858 3.349730 22 O 6.283462 4.604065 4.714775 5.420248 1.214811 23 O 5.451028 5.326314 5.766498 6.288686 3.402188 16 17 18 19 20 16 C 0.000000 17 C 1.407063 0.000000 18 C 2.328392 1.489720 0.000000 19 O 2.359090 2.360055 1.408144 0.000000 20 H 1.092602 2.234638 3.351134 3.344960 0.000000 21 H 2.235216 1.093440 2.252050 3.343213 2.700835 22 O 2.499515 3.532898 3.400436 2.228970 2.932485 23 O 3.532360 2.500169 1.215799 2.229390 4.535148 21 22 23 21 H 0.000000 22 O 4.532905 0.000000 23 O 2.932233 4.427852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864802 -0.674620 1.447252 2 6 0 1.309800 -1.342922 0.313120 3 6 0 1.300207 1.366010 0.279526 4 6 0 0.870453 0.719499 1.431504 5 1 0 0.385577 -1.217473 2.275729 6 1 0 0.403030 1.283322 2.252708 7 1 0 1.151469 2.452975 0.168773 8 1 0 1.143941 -2.427496 0.207099 9 6 0 2.378285 0.764661 -0.557521 10 1 0 2.273520 1.105318 -1.622198 11 1 0 3.362200 1.171126 -0.191508 12 6 0 2.412651 -0.756246 -0.500169 13 1 0 2.399620 -1.185443 -1.537268 14 1 0 3.383639 -1.081076 -0.030428 15 6 0 -1.454638 -1.153062 -0.250072 16 6 0 -0.270946 -0.691781 -1.025745 17 6 0 -0.295210 0.715063 -1.020270 18 6 0 -1.492739 1.125771 -0.235089 19 8 0 -2.169178 -0.027295 0.207333 20 1 0 0.173564 -1.327961 -1.794812 21 1 0 0.116589 1.372271 -1.791055 22 8 0 -1.911385 -2.236168 0.056570 23 8 0 -1.985579 2.190988 0.082065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596352 0.8549595 0.6505991 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 468.5822720303 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.017081 0.000275 0.004826 Ang= 2.03 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) = -0.511792028014E-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 6 -0.001188025 -0.003611167 -0.000454231 2 6 0.002935120 -0.001675331 0.001229939 3 6 0.001169115 0.003696798 0.002778698 4 6 -0.004356920 0.001948163 -0.001228055 5 1 0.000449451 -0.000317529 -0.000670131 6 1 -0.000156848 0.000432711 -0.000705728 7 1 -0.000093198 -0.000023391 -0.000029646 8 1 -0.000301319 -0.000220590 0.000480611 9 6 0.000545290 0.000541985 -0.000079915 10 1 -0.000011019 0.000029184 0.000251835 11 1 -0.000269427 -0.000249908 -0.000044229 12 6 0.000133766 -0.000461508 0.000085179 13 1 -0.000366093 0.000480809 -0.000061763 14 1 0.000406885 -0.000254610 -0.000000423 15 6 -0.001808796 0.010139186 0.004275828 16 6 0.000910083 0.000355736 -0.000168192 17 6 0.000706048 -0.000774354 0.000216555 18 6 0.004560651 -0.006319432 0.003730878 19 8 -0.000306057 -0.000311833 0.000080543 20 1 0.000276249 0.000159826 -0.000140884 21 1 0.000154411 -0.000042242 -0.000687705 22 8 0.001907697 -0.011647457 -0.004749912 23 8 -0.005297064 0.008124955 -0.004109250 ------------------------------------------------------------------- Cartesian Forces: Max 0.011647457 RMS 0.002830715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012698845 RMS 0.001352533 Search for a saddle point. Step number 42 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 23 25 26 29 30 32 33 34 37 40 41 42 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 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06642 -0.00157 0.00220 0.00405 0.00770 Eigenvalues --- 0.00830 0.00928 0.01070 0.01188 0.01346 Eigenvalues --- 0.01649 0.01776 0.01944 0.02186 0.02277 Eigenvalues --- 0.02702 0.02973 0.03084 0.03143 0.03348 Eigenvalues --- 0.03453 0.03659 0.03701 0.03960 0.04543 Eigenvalues --- 0.04667 0.05019 0.05257 0.05609 0.06778 Eigenvalues --- 0.07142 0.07615 0.09698 0.10417 0.10839 Eigenvalues --- 0.11711 0.12573 0.14134 0.14694 0.20656 Eigenvalues --- 0.25624 0.27538 0.28865 0.30576 0.31230 Eigenvalues --- 0.31596 0.31884 0.32225 0.32355 0.32521 Eigenvalues --- 0.32776 0.34078 0.36338 0.36874 0.39204 Eigenvalues --- 0.42974 0.47620 0.48645 0.55221 0.57561 Eigenvalues --- 0.75640 0.98516 1.12094 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51402 0.49786 0.19013 0.18111 -0.16888 D87 D88 D98 D97 D89 1 -0.15997 0.14949 0.14946 0.14853 0.14816 RFO step: Lambda0=6.645650641D-06 Lambda=-1.59114025D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05616190 RMS(Int)= 0.00213647 Iteration 2 RMS(Cart)= 0.00252452 RMS(Int)= 0.00059699 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00059698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62591 0.00291 0.00000 0.00828 0.00809 2.63400 R2 2.63469 0.00459 0.00000 -0.00509 -0.00476 2.62993 R3 2.07932 0.00031 0.00000 0.00098 0.00098 2.08030 R4 2.08303 -0.00001 0.00000 0.00198 0.00198 2.08501 R5 2.81684 0.00044 0.00000 0.00317 0.00223 2.81907 R6 4.10349 0.00050 0.00000 -0.07283 -0.07350 4.02999 R7 4.52534 0.00032 0.00000 0.02965 0.02872 4.55407 R8 2.62510 0.00351 0.00000 0.00230 0.00279 2.62789 R9 2.08374 0.00000 0.00000 0.00030 0.00030 2.08404 R10 2.81849 0.00063 0.00000 -0.00541 -0.00566 2.81284 R11 4.07873 0.00085 0.00000 0.06511 0.06518 4.14391 R12 4.50703 0.00033 0.00000 0.05471 0.05493 4.56195 R13 2.07935 0.00055 0.00000 0.00097 0.00097 2.08032 R14 2.12168 0.00000 0.00000 -0.00078 -0.00078 2.12090 R15 2.12732 0.00003 0.00000 0.00152 0.00152 2.12884 R16 2.87687 0.00125 0.00000 -0.00263 -0.00261 2.87426 R17 2.12117 -0.00027 0.00000 -0.00204 -0.00196 2.11921 R18 2.12877 -0.00002 0.00000 -0.00015 -0.00015 2.12862 R19 4.24325 0.00011 0.00000 0.07807 0.07959 4.32284 R20 2.81282 0.00068 0.00000 0.00935 0.00941 2.82223 R21 2.66387 0.00104 0.00000 -0.00387 -0.00392 2.65995 R22 2.29566 0.01270 0.00000 -0.00415 -0.00415 2.29151 R23 2.65896 0.00066 0.00000 0.00392 0.00367 2.66263 R24 2.06472 0.00007 0.00000 0.00232 0.00344 2.06816 R25 2.81516 0.00058 0.00000 -0.00311 -0.00311 2.81205 R26 2.06630 -0.00011 0.00000 -0.00296 -0.00342 2.06288 R27 2.66101 0.00126 0.00000 0.00149 0.00138 2.66238 R28 2.29753 0.01052 0.00000 -0.00160 -0.00160 2.29593 A1 2.06053 -0.00027 0.00000 0.00025 -0.00095 2.05958 A2 2.11382 -0.00034 0.00000 -0.00654 -0.00691 2.10691 A3 2.09855 0.00058 0.00000 -0.00267 -0.00312 2.09542 A4 2.09847 -0.00019 0.00000 -0.00780 -0.00835 2.09013 A5 2.08628 0.00011 0.00000 0.00588 0.00572 2.09201 A6 1.69702 -0.00016 0.00000 -0.00092 -0.00010 1.69692 A7 2.16939 -0.00019 0.00000 -0.00518 -0.00596 2.16343 A8 2.03320 0.00011 0.00000 -0.01892 -0.01961 2.01359 A9 1.69734 0.00030 0.00000 0.03703 0.03717 1.73451 A10 1.42032 0.00026 0.00000 0.00885 0.01009 1.43040 A11 1.65506 -0.00023 0.00000 0.01898 0.01767 1.67274 A12 1.43873 -0.00011 0.00000 0.04319 0.04242 1.48116 A13 2.09478 -0.00034 0.00000 0.00674 0.00617 2.10096 A14 2.09598 0.00019 0.00000 0.00337 0.00319 2.09917 A15 1.70153 -0.00025 0.00000 -0.02896 -0.02823 1.67330 A16 2.17443 -0.00036 0.00000 -0.03496 -0.03437 2.14005 A17 2.02481 0.00026 0.00000 -0.00015 0.00035 2.02516 A18 1.70833 0.00036 0.00000 -0.01442 -0.01417 1.69417 A19 1.41342 0.00023 0.00000 -0.00218 -0.00212 1.41129 A20 1.64559 -0.00038 0.00000 0.01868 0.01738 1.66297 A21 1.44300 -0.00004 0.00000 0.01238 0.01167 1.45466 A22 2.06689 -0.00105 0.00000 -0.00451 -0.00491 2.06198 A23 2.09696 0.00080 0.00000 -0.00147 -0.00217 2.09478 A24 2.10812 0.00021 0.00000 -0.00278 -0.00344 2.10469 A25 1.92028 -0.00002 0.00000 0.00097 0.00118 1.92146 A26 1.87939 -0.00031 0.00000 -0.00257 -0.00157 1.87781 A27 1.98010 0.00061 0.00000 -0.00151 -0.00357 1.97653 A28 1.85493 0.00013 0.00000 0.00058 0.00024 1.85517 A29 1.91873 -0.00049 0.00000 0.00672 0.00768 1.92640 A30 1.90577 0.00005 0.00000 -0.00433 -0.00403 1.90173 A31 1.97910 0.00052 0.00000 0.00157 0.00112 1.98022 A32 1.92307 -0.00004 0.00000 0.00252 0.00130 1.92437 A33 1.87206 -0.00017 0.00000 -0.00030 0.00009 1.87214 A34 1.92509 -0.00052 0.00000 -0.00298 -0.00204 1.92305 A35 1.89995 0.00016 0.00000 0.00412 0.00399 1.90394 A36 1.85983 0.00004 0.00000 -0.00526 -0.00473 1.85510 A37 1.71303 0.00013 0.00000 0.03667 0.03388 1.74691 A38 1.90149 -0.00052 0.00000 0.00337 0.00301 1.90450 A39 2.35581 -0.00042 0.00000 -0.00389 -0.00374 2.35207 A40 2.02589 0.00094 0.00000 0.00053 0.00068 2.02656 A41 1.73622 -0.00026 0.00000 0.00293 0.00360 1.73982 A42 1.88596 0.00036 0.00000 -0.00028 -0.00103 1.88492 A43 1.86932 0.00025 0.00000 -0.00636 -0.00659 1.86274 A44 2.10586 0.00007 0.00000 -0.01915 -0.01995 2.08591 A45 2.20424 -0.00034 0.00000 -0.00243 -0.00317 2.20107 A46 1.86622 0.00055 0.00000 -0.00145 -0.00249 1.86373 A47 1.76567 -0.00031 0.00000 -0.04578 -0.04501 1.72066 A48 1.86666 0.00037 0.00000 0.00278 0.00265 1.86931 A49 2.20398 -0.00004 0.00000 0.01816 0.01801 2.22199 A50 2.10432 -0.00038 0.00000 0.00109 0.00019 2.10451 A51 1.90287 -0.00061 0.00000 0.00189 0.00143 1.90429 A52 2.35307 -0.00026 0.00000 0.00185 0.00201 2.35508 A53 2.02723 0.00087 0.00000 -0.00383 -0.00367 2.02356 A54 1.88441 0.00052 0.00000 -0.00126 -0.00196 1.88246 A55 0.96314 -0.00002 0.00000 -0.01096 -0.01153 0.95161 A56 1.86047 -0.00011 0.00000 -0.09795 -0.09864 1.76182 D1 -2.93699 -0.00012 0.00000 -0.04329 -0.04324 -2.98023 D2 0.59788 -0.00025 0.00000 0.02104 0.02057 0.61845 D3 -1.14315 0.00009 0.00000 -0.00198 -0.00147 -1.14462 D4 -1.17760 -0.00004 0.00000 -0.04085 -0.04004 -1.21763 D5 0.05127 -0.00030 0.00000 -0.10982 -0.10990 -0.05863 D6 -2.69704 -0.00043 0.00000 -0.04548 -0.04610 -2.74314 D7 1.84511 -0.00009 0.00000 -0.06850 -0.06814 1.77698 D8 1.81067 -0.00023 0.00000 -0.10737 -0.10670 1.70397 D9 0.01657 -0.00005 0.00000 -0.06115 -0.06124 -0.04466 D10 2.99906 -0.00026 0.00000 -0.12305 -0.12325 2.87582 D11 -2.97308 0.00021 0.00000 0.00513 0.00532 -2.96777 D12 0.00941 0.00001 0.00000 -0.05677 -0.05670 -0.04729 D13 -0.61397 -0.00010 0.00000 0.06078 0.06125 -0.55272 D14 -2.78129 0.00023 0.00000 0.06160 0.06210 -2.71918 D15 1.48415 0.00030 0.00000 0.06669 0.06699 1.55114 D16 2.90657 -0.00016 0.00000 0.12058 0.12021 3.02678 D17 0.73926 0.00017 0.00000 0.12140 0.12106 0.86032 D18 -1.27849 0.00024 0.00000 0.12649 0.12594 -1.15255 D19 1.15111 -0.00040 0.00000 0.07215 0.07297 1.22408 D20 -1.01620 -0.00007 0.00000 0.07296 0.07382 -0.94238 D21 -3.03395 0.00000 0.00000 0.07806 0.07870 -2.95525 D22 1.57318 -0.00037 0.00000 0.08203 0.08223 1.65541 D23 -0.59413 -0.00004 0.00000 0.08285 0.08308 -0.51105 D24 -2.61188 0.00003 0.00000 0.08794 0.08796 -2.52391 D25 -0.97182 0.00030 0.00000 0.06030 0.06065 -0.91117 D26 0.97589 0.00057 0.00000 0.05447 0.05462 1.03051 D27 1.15498 0.00014 0.00000 0.06049 0.06089 1.21587 D28 3.10270 0.00041 0.00000 0.05465 0.05485 -3.12564 D29 -3.07711 0.00026 0.00000 0.05070 0.05121 -3.02590 D30 -1.12939 0.00053 0.00000 0.04487 0.04517 -1.08422 D31 2.43319 -0.00001 0.00000 -0.00886 -0.00950 2.42370 D32 -1.74046 -0.00011 0.00000 -0.01344 -0.01408 -1.75454 D33 0.32565 -0.00002 0.00000 -0.04568 -0.04579 0.27986 D34 2.95415 -0.00004 0.00000 -0.00972 -0.00980 2.94435 D35 -0.02728 0.00012 0.00000 0.05247 0.05246 0.02518 D36 -0.58940 0.00034 0.00000 0.01855 0.01907 -0.57033 D37 2.71235 0.00049 0.00000 0.08075 0.08132 2.79368 D38 1.14543 -0.00021 0.00000 0.02369 0.02301 1.16844 D39 -1.83601 -0.00006 0.00000 0.08588 0.08527 -1.75074 D40 1.20384 0.00017 0.00000 0.01283 0.01256 1.21639 D41 -1.77760 0.00033 0.00000 0.07502 0.07482 -1.70278 D42 2.67779 -0.00010 0.00000 0.07221 0.07192 2.74971 D43 -1.59086 -0.00013 0.00000 0.07198 0.07196 -1.51890 D44 0.52024 0.00011 0.00000 0.06378 0.06356 0.58380 D45 -0.85027 0.00012 0.00000 0.10090 0.10085 -0.74942 D46 1.16427 0.00010 0.00000 0.10066 0.10088 1.26516 D47 -3.00782 0.00034 0.00000 0.09246 0.09249 -2.91532 D48 0.91124 0.00038 0.00000 0.09418 0.09386 1.00510 D49 2.92578 0.00036 0.00000 0.09395 0.09390 3.01967 D50 -1.24631 0.00059 0.00000 0.08575 0.08550 -1.16081 D51 0.47967 0.00030 0.00000 0.10506 0.10456 0.58422 D52 2.49421 0.00027 0.00000 0.10483 0.10459 2.59879 D53 -1.67788 0.00051 0.00000 0.09662 0.09620 -1.58169 D54 -1.02210 -0.00075 0.00000 0.03427 0.03394 -0.98816 D55 0.92847 -0.00029 0.00000 0.01823 0.01837 0.94684 D56 3.13445 -0.00042 0.00000 0.03783 0.03707 -3.11166 D57 -1.19816 0.00004 0.00000 0.02179 0.02150 -1.17666 D58 1.09199 -0.00067 0.00000 0.03660 0.03569 1.12768 D59 3.04257 -0.00021 0.00000 0.02055 0.02012 3.06269 D60 0.06267 0.00007 0.00000 -0.09335 -0.09347 -0.03080 D61 2.22888 0.00000 0.00000 -0.09117 -0.09251 2.13638 D62 -2.01955 -0.00015 0.00000 -0.09681 -0.09705 -2.11659 D63 -2.09572 0.00002 0.00000 -0.09865 -0.09828 -2.19401 D64 0.07049 -0.00004 0.00000 -0.09647 -0.09732 -0.02683 D65 2.10524 -0.00020 0.00000 -0.10210 -0.10186 2.00338 D66 2.15886 0.00011 0.00000 -0.10066 -0.10059 2.05827 D67 -1.95812 0.00004 0.00000 -0.09848 -0.09962 -2.05774 D68 0.07664 -0.00011 0.00000 -0.10411 -0.10416 -0.02753 D69 0.64080 0.00007 0.00000 -0.09210 -0.09250 0.54831 D70 -1.55737 -0.00019 0.00000 -0.09379 -0.09340 -1.65077 D71 2.66623 -0.00013 0.00000 -0.09408 -0.09435 2.57188 D72 -0.43945 -0.00010 0.00000 0.05746 0.05859 -0.38085 D73 0.29110 0.00019 0.00000 0.09564 0.09429 0.38539 D74 1.96109 0.00026 0.00000 -0.03289 -0.03345 1.92764 D75 0.00031 -0.00010 0.00000 -0.03181 -0.03174 -0.03143 D76 -2.69564 0.00003 0.00000 0.02398 0.02322 -2.67242 D77 -1.18016 0.00003 0.00000 -0.04556 -0.04581 -1.22597 D78 -3.14094 -0.00033 0.00000 -0.04448 -0.04410 3.09815 D79 0.44630 -0.00020 0.00000 0.01131 0.01086 0.45716 D80 -0.00482 0.00021 0.00000 0.05572 0.05552 0.05070 D81 3.13650 0.00039 0.00000 0.06570 0.06530 -3.08139 D82 0.02793 0.00003 0.00000 -0.05516 -0.05497 -0.02704 D83 -1.85214 -0.00001 0.00000 -0.00418 -0.00455 -1.85669 D84 1.77749 0.00019 0.00000 -0.04963 -0.05017 1.72732 D85 1.88412 0.00000 0.00000 -0.05469 -0.05415 1.82998 D86 0.00405 -0.00004 0.00000 -0.00372 -0.00373 0.00033 D87 -2.64950 0.00015 0.00000 -0.04917 -0.04935 -2.69885 D88 -1.73551 0.00001 0.00000 -0.12017 -0.11945 -1.85496 D89 2.66760 -0.00003 0.00000 -0.06919 -0.06903 2.59857 D90 0.01404 0.00016 0.00000 -0.11465 -0.11465 -0.10060 D91 -2.39057 0.00014 0.00000 -0.07551 -0.07459 -2.46516 D92 1.28753 0.00011 0.00000 -0.00595 -0.00585 1.28167 D93 -1.95741 -0.00043 0.00000 0.05743 0.05774 -1.89967 D94 1.19068 -0.00031 0.00000 0.07642 0.07682 1.26749 D95 -0.00717 0.00017 0.00000 0.03814 0.03801 0.03084 D96 3.14091 0.00029 0.00000 0.05712 0.05709 -3.08518 D97 2.67993 0.00009 0.00000 0.08618 0.08587 2.76580 D98 -0.45518 0.00021 0.00000 0.10516 0.10495 -0.35022 D99 0.00736 -0.00023 0.00000 -0.05807 -0.05786 -0.05050 D100 -3.13937 -0.00033 0.00000 -0.07305 -0.07286 3.07096 Item Value Threshold Converged? Maximum Force 0.012699 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.245068 0.001800 NO RMS Displacement 0.055831 0.001200 NO Predicted change in Energy=-8.280288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071936 -1.542627 -0.040014 2 6 0 -1.784801 -1.759705 0.448850 3 6 0 -2.738781 0.768995 0.451664 4 6 0 -3.550333 -0.235944 -0.063417 5 1 0 -3.608775 -2.336162 -0.582205 6 1 0 -4.440812 0.013979 -0.660468 7 1 0 -2.992193 1.829637 0.287191 8 1 0 -1.318416 -2.753771 0.340771 9 6 0 -1.824566 0.484893 1.591444 10 1 0 -0.987869 1.232699 1.610223 11 1 0 -2.408052 0.639507 2.542612 12 6 0 -1.269119 -0.930977 1.576995 13 1 0 -0.148069 -0.906658 1.560156 14 1 0 -1.559545 -1.450375 2.533392 15 6 0 -1.324979 -1.375424 -2.288073 16 6 0 -0.735277 -0.714690 -1.085533 17 6 0 -1.188908 0.619275 -1.092395 18 6 0 -2.054192 0.781110 -2.292170 19 8 0 -2.144992 -0.453274 -2.965205 20 1 0 0.222538 -1.068244 -0.691382 21 1 0 -0.705639 1.484861 -0.635378 22 8 0 -1.241065 -2.479129 -2.783274 23 8 0 -2.650093 1.709301 -2.801560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393853 0.000000 3 C 2.386699 2.702667 0.000000 4 C 1.391701 2.387754 1.390621 0.000000 5 H 1.100848 2.173075 3.386410 2.164133 0.000000 6 H 2.163748 3.380966 2.168823 1.100856 2.494308 7 H 3.389039 3.790423 1.102829 2.168196 4.299989 8 H 2.164879 1.103342 3.799949 3.388846 2.504402 9 C 2.885901 2.518993 1.488490 2.497287 3.983278 10 H 3.843053 3.307322 2.150111 3.394733 4.940917 11 H 3.445636 3.244765 2.120899 2.977013 4.478931 12 C 2.497795 1.491788 2.513201 2.894471 3.480040 13 H 3.393228 2.154434 3.278469 3.829001 4.313894 14 H 2.986345 2.119373 3.263402 3.490200 3.832872 15 C 2.851943 2.801759 3.755466 3.346596 3.008110 16 C 2.690458 2.132578 2.928878 3.032896 3.337589 17 C 3.054033 2.896563 2.192862 2.714134 3.853656 18 C 3.392309 3.747199 2.827974 2.870571 3.880476 19 O 3.256172 3.673183 3.677162 3.231499 3.371441 20 H 3.391589 2.409909 3.667617 3.914284 4.037140 21 H 3.888380 3.587109 2.414082 3.373514 4.799088 22 O 3.428497 3.355569 4.822684 4.214524 3.235922 23 O 4.287087 4.831966 3.387551 3.477331 4.712788 6 7 8 9 10 6 H 0.000000 7 H 2.508619 0.000000 8 H 4.290953 4.879757 0.000000 9 C 3.483907 2.207434 3.508463 0.000000 10 H 4.308612 2.474685 4.196750 1.122332 0.000000 11 H 3.844882 2.616210 4.189242 1.126535 1.799485 12 C 3.994849 3.500510 2.203011 1.520993 2.182133 13 H 4.919998 4.146901 2.503685 2.178998 2.298830 14 H 4.543872 4.225681 2.562142 2.168586 2.894467 15 C 3.779941 4.436666 2.968283 4.331399 4.702410 16 C 3.800346 3.667648 2.555826 3.129178 3.335150 17 C 3.335840 2.572950 3.667176 2.761360 2.778642 18 C 2.991137 2.938088 4.468683 3.901657 4.070584 19 O 3.286477 4.062944 4.111568 4.663248 5.011585 20 H 4.787379 4.437321 2.506168 3.437174 3.472292 21 H 4.014429 2.489645 4.392534 2.685268 2.277271 22 O 4.578239 5.573120 3.137048 5.316395 5.757134 23 O 3.265741 3.109967 5.618417 4.634560 4.738562 11 12 13 14 15 11 H 0.000000 12 C 2.167026 0.000000 13 H 2.909186 1.121440 0.000000 14 H 2.255583 1.126417 1.798632 0.000000 15 C 5.344951 3.890939 4.051386 4.827749 0.000000 16 C 4.218466 2.724119 2.716862 3.783816 1.493459 17 C 3.834057 3.087938 3.232313 4.191319 2.329589 18 C 4.849782 4.303257 4.617606 5.339499 2.276489 19 O 5.621336 4.650477 4.967107 5.618855 1.407583 20 H 4.505012 2.718349 2.287550 3.704188 2.244680 21 H 3.703032 3.323910 3.294027 4.402938 3.360984 22 O 6.281147 4.627041 4.746861 5.424638 1.212613 23 O 5.455567 5.296215 5.668150 6.295598 3.396339 16 17 18 19 20 16 C 0.000000 17 C 1.409004 0.000000 18 C 2.330864 1.488075 0.000000 19 O 2.364065 2.360482 1.408873 0.000000 20 H 1.094424 2.236227 3.341576 3.339709 0.000000 21 H 2.245337 1.091628 2.249183 3.355026 2.717166 22 O 2.500278 3.530142 3.395808 2.225819 2.916975 23 O 3.533695 2.498892 1.214954 2.226799 4.518806 21 22 23 21 H 0.000000 22 O 4.540193 0.000000 23 O 2.919524 4.419121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831879 -0.730899 1.413422 2 6 0 1.292435 -1.353127 0.254307 3 6 0 1.300663 1.348193 0.339201 4 6 0 0.810946 0.660306 1.444106 5 1 0 0.307365 -1.307534 2.190752 6 1 0 0.232903 1.185491 2.219948 7 1 0 1.135135 2.434003 0.239957 8 1 0 1.180158 -2.444461 0.137057 9 6 0 2.420958 0.782311 -0.460997 10 1 0 2.415617 1.219371 -1.494719 11 1 0 3.384257 1.116099 0.018297 12 6 0 2.402993 -0.737082 -0.528368 13 1 0 2.360231 -1.076544 -1.596340 14 1 0 3.369184 -1.135865 -0.108532 15 6 0 -1.456785 -1.134746 -0.239607 16 6 0 -0.272459 -0.701697 -1.039770 17 6 0 -0.277603 0.707295 -1.041730 18 6 0 -1.458203 1.141732 -0.246861 19 8 0 -2.120897 0.003867 0.254160 20 1 0 0.101872 -1.346464 -1.840967 21 1 0 0.162523 1.369539 -1.789643 22 8 0 -1.946566 -2.205670 0.049644 23 8 0 -1.959811 2.213383 0.028942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2656152 0.8623752 0.6548044 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 469.4015257120 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.007842 0.005100 0.004438 Ang= -1.19 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) = -0.505623577365E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 6 0.002323818 -0.005113889 -0.003799500 2 6 0.001226994 -0.003025185 0.004267805 3 6 0.000589767 0.003992684 -0.000501486 4 6 -0.001472220 0.005968567 -0.002440693 5 1 -0.000374342 -0.000890759 0.001101546 6 1 -0.001882601 0.000124805 0.002036309 7 1 -0.000634734 -0.000444089 -0.000084192 8 1 0.000428929 0.000513443 -0.001568197 9 6 -0.000232251 0.000452421 0.000356884 10 1 0.000347101 -0.000433398 -0.000352849 11 1 -0.000155353 0.000270334 -0.000137170 12 6 0.000094718 -0.000963935 0.000381137 13 1 0.000457065 0.000169118 -0.000630193 14 1 0.000010582 0.000178379 0.000129016 15 6 -0.001007565 0.013597509 0.007004683 16 6 0.001372018 0.000950720 -0.002209518 17 6 -0.002563957 -0.001441150 0.001633248 18 6 0.005935002 -0.007816079 0.004902274 19 8 0.001090188 0.000417609 -0.000833001 20 1 -0.001215912 0.000220939 0.001697151 21 1 0.001111882 -0.000693783 -0.000038797 22 8 0.001496637 -0.016513802 -0.006489910 23 8 -0.006945766 0.010479542 -0.004424546 ------------------------------------------------------------------- Cartesian Forces: Max 0.016513802 RMS 0.003860641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017784539 RMS 0.001797373 Search for a saddle point. Step number 43 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 22 26 28 30 31 32 36 37 40 42 43 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06609 0.00084 0.00184 0.00422 0.00799 Eigenvalues --- 0.00825 0.00903 0.01080 0.01192 0.01395 Eigenvalues --- 0.01638 0.01812 0.01950 0.02206 0.02293 Eigenvalues --- 0.02689 0.03006 0.03084 0.03151 0.03349 Eigenvalues --- 0.03445 0.03662 0.03703 0.03974 0.04537 Eigenvalues --- 0.04626 0.05088 0.05255 0.05599 0.06780 Eigenvalues --- 0.07172 0.07609 0.09865 0.10453 0.10869 Eigenvalues --- 0.11712 0.12580 0.14111 0.14710 0.20678 Eigenvalues --- 0.25651 0.27445 0.28810 0.30575 0.31197 Eigenvalues --- 0.31595 0.31879 0.32224 0.32314 0.32523 Eigenvalues --- 0.32778 0.34097 0.36389 0.36960 0.39286 Eigenvalues --- 0.43017 0.47738 0.48751 0.55215 0.57797 Eigenvalues --- 0.75833 1.00241 1.12471 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51425 0.49734 0.19301 0.18308 -0.16723 D87 D88 D98 D97 R23 1 -0.15747 0.15025 0.14923 0.14675 -0.14632 RFO step: Lambda0=7.206703247D-06 Lambda=-1.72536270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01803830 RMS(Int)= 0.00040118 Iteration 2 RMS(Cart)= 0.00041015 RMS(Int)= 0.00011791 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00170 0.00000 -0.00108 -0.00103 2.63297 R2 2.62993 0.00720 0.00000 0.01411 0.01415 2.64408 R3 2.08030 0.00028 0.00000 -0.00072 -0.00072 2.07958 R4 2.08501 -0.00013 0.00000 -0.00166 -0.00166 2.08335 R5 2.81907 0.00034 0.00000 -0.00142 -0.00141 2.81766 R6 4.02999 0.00062 0.00000 0.03662 0.03663 4.06662 R7 4.55407 -0.00028 0.00000 -0.00181 -0.00190 4.55217 R8 2.62789 0.00101 0.00000 0.00150 0.00149 2.62938 R9 2.08404 -0.00027 0.00000 -0.00139 -0.00139 2.08266 R10 2.81284 0.00073 0.00000 0.00314 0.00309 2.81593 R11 4.14391 -0.00013 0.00000 -0.03609 -0.03615 4.10775 R12 4.56195 -0.00036 0.00000 -0.02329 -0.02321 4.53874 R13 2.08032 0.00045 0.00000 -0.00051 -0.00051 2.07980 R14 2.12090 -0.00004 0.00000 -0.00021 -0.00021 2.12069 R15 2.12884 0.00000 0.00000 -0.00035 -0.00035 2.12850 R16 2.87426 0.00140 0.00000 0.00400 0.00399 2.87825 R17 2.11921 0.00021 0.00000 0.00143 0.00139 2.12061 R18 2.12862 0.00002 0.00000 -0.00047 -0.00047 2.12815 R19 4.32284 -0.00065 0.00000 -0.04110 -0.04104 4.28181 R20 2.82223 0.00009 0.00000 -0.00578 -0.00580 2.81643 R21 2.65995 0.00184 0.00000 0.00249 0.00243 2.66237 R22 2.29151 0.01778 0.00000 0.01826 0.01826 2.30977 R23 2.66263 0.00100 0.00000 -0.00122 -0.00121 2.66143 R24 2.06816 -0.00017 0.00000 -0.00250 -0.00240 2.06576 R25 2.81205 -0.00014 0.00000 -0.00067 -0.00061 2.81144 R26 2.06288 0.00015 0.00000 0.00159 0.00154 2.06442 R27 2.66238 0.00175 0.00000 0.00145 0.00144 2.66382 R28 2.29593 0.01327 0.00000 0.01305 0.01305 2.30898 A1 2.05958 -0.00044 0.00000 0.00368 0.00361 2.06320 A2 2.10691 -0.00009 0.00000 0.00199 0.00143 2.10834 A3 2.09542 0.00065 0.00000 0.00432 0.00377 2.09919 A4 2.09013 -0.00024 0.00000 0.00194 0.00150 2.09163 A5 2.09201 0.00013 0.00000 0.00003 -0.00013 2.09187 A6 1.69692 -0.00028 0.00000 -0.00924 -0.00915 1.68778 A7 2.16343 -0.00030 0.00000 -0.00796 -0.00805 2.15538 A8 2.01359 0.00041 0.00000 0.01569 0.01541 2.02900 A9 1.73451 -0.00008 0.00000 -0.02281 -0.02273 1.71178 A10 1.43040 0.00000 0.00000 -0.01151 -0.01130 1.41910 A11 1.67274 -0.00029 0.00000 -0.00814 -0.00824 1.66450 A12 1.48116 -0.00021 0.00000 -0.01470 -0.01470 1.46646 A13 2.10096 -0.00040 0.00000 -0.00481 -0.00490 2.09606 A14 2.09917 -0.00002 0.00000 -0.00736 -0.00736 2.09181 A15 1.67330 0.00012 0.00000 0.00805 0.00812 1.68142 A16 2.14005 0.00019 0.00000 0.01163 0.01166 2.15171 A17 2.02516 0.00042 0.00000 0.00808 0.00808 2.03325 A18 1.69417 0.00053 0.00000 0.00639 0.00641 1.70058 A19 1.41129 0.00057 0.00000 0.00906 0.00906 1.42036 A20 1.66297 -0.00065 0.00000 -0.00329 -0.00333 1.65964 A21 1.45466 -0.00060 0.00000 -0.00630 -0.00628 1.44839 A22 2.06198 -0.00093 0.00000 0.00060 0.00047 2.06245 A23 2.09478 0.00066 0.00000 0.00522 0.00469 2.09947 A24 2.10469 0.00036 0.00000 0.00436 0.00383 2.10852 A25 1.92146 -0.00020 0.00000 0.00101 0.00105 1.92251 A26 1.87781 -0.00048 0.00000 -0.00493 -0.00491 1.87290 A27 1.97653 0.00104 0.00000 0.00636 0.00629 1.98283 A28 1.85517 0.00030 0.00000 0.00339 0.00338 1.85855 A29 1.92640 -0.00079 0.00000 -0.00622 -0.00620 1.92020 A30 1.90173 0.00011 0.00000 0.00026 0.00030 1.90203 A31 1.98022 0.00029 0.00000 0.00087 0.00093 1.98115 A32 1.92437 -0.00004 0.00000 -0.00103 -0.00110 1.92327 A33 1.87214 0.00000 0.00000 0.00357 0.00358 1.87572 A34 1.92305 -0.00048 0.00000 -0.00298 -0.00300 1.92005 A35 1.90394 0.00017 0.00000 -0.00095 -0.00098 1.90296 A36 1.85510 0.00006 0.00000 0.00069 0.00074 1.85584 A37 1.74691 -0.00007 0.00000 -0.00115 -0.00128 1.74563 A38 1.90450 -0.00105 0.00000 -0.00158 -0.00183 1.90267 A39 2.35207 -0.00042 0.00000 -0.00092 -0.00080 2.35127 A40 2.02656 0.00146 0.00000 0.00254 0.00266 2.02922 A41 1.73982 -0.00009 0.00000 0.00499 0.00501 1.74483 A42 1.88492 0.00017 0.00000 -0.00603 -0.00607 1.87886 A43 1.86274 0.00053 0.00000 0.00309 0.00305 1.86578 A44 2.08591 -0.00007 0.00000 0.01044 0.01041 2.09633 A45 2.20107 -0.00028 0.00000 -0.00154 -0.00174 2.19932 A46 1.86373 0.00088 0.00000 0.01249 0.01248 1.87621 A47 1.72066 -0.00039 0.00000 0.01155 0.01157 1.73223 A48 1.86931 0.00069 0.00000 0.00063 0.00044 1.86974 A49 2.22199 -0.00078 0.00000 -0.01851 -0.01849 2.20349 A50 2.10451 -0.00008 0.00000 0.00584 0.00557 2.11008 A51 1.90429 -0.00103 0.00000 -0.00212 -0.00227 1.90203 A52 2.35508 -0.00050 0.00000 -0.00305 -0.00300 2.35208 A53 2.02356 0.00153 0.00000 0.00537 0.00542 2.02899 A54 1.88246 0.00087 0.00000 0.00240 0.00204 1.88450 A55 0.95161 0.00021 0.00000 0.00414 0.00410 0.95571 A56 1.76182 0.00040 0.00000 0.03006 0.03008 1.79191 D1 -2.98023 0.00037 0.00000 0.02686 0.02683 -2.95341 D2 0.61845 -0.00045 0.00000 -0.02066 -0.02063 0.59782 D3 -1.14462 0.00003 0.00000 -0.00544 -0.00536 -1.14999 D4 -1.21763 -0.00002 0.00000 0.00660 0.00658 -1.21106 D5 -0.05863 0.00104 0.00000 0.07837 0.07831 0.01968 D6 -2.74314 0.00021 0.00000 0.03085 0.03086 -2.71228 D7 1.77698 0.00070 0.00000 0.04606 0.04612 1.82310 D8 1.70397 0.00064 0.00000 0.05811 0.05806 1.76203 D9 -0.04466 0.00043 0.00000 0.02813 0.02810 -0.01657 D10 2.87582 0.00095 0.00000 0.07971 0.07973 2.95555 D11 -2.96777 -0.00014 0.00000 -0.02272 -0.02280 -2.99057 D12 -0.04729 0.00038 0.00000 0.02886 0.02883 -0.01846 D13 -0.55272 -0.00011 0.00000 -0.00021 -0.00016 -0.55288 D14 -2.71918 0.00033 0.00000 0.00386 0.00395 -2.71523 D15 1.55114 0.00028 0.00000 0.00159 0.00166 1.55280 D16 3.02678 -0.00074 0.00000 -0.04248 -0.04265 2.98413 D17 0.86032 -0.00030 0.00000 -0.03841 -0.03854 0.82178 D18 -1.15255 -0.00035 0.00000 -0.04068 -0.04083 -1.19338 D19 1.22408 -0.00059 0.00000 -0.01600 -0.01591 1.20817 D20 -0.94238 -0.00015 0.00000 -0.01193 -0.01180 -0.95418 D21 -2.95525 -0.00019 0.00000 -0.01420 -0.01409 -2.96933 D22 1.65541 -0.00057 0.00000 -0.01923 -0.01918 1.63624 D23 -0.51105 -0.00012 0.00000 -0.01516 -0.01507 -0.52611 D24 -2.52391 -0.00017 0.00000 -0.01743 -0.01736 -2.54127 D25 -0.91117 -0.00004 0.00000 -0.01384 -0.01378 -0.92495 D26 1.03051 0.00055 0.00000 -0.01025 -0.01027 1.02024 D27 1.21587 -0.00038 0.00000 -0.02009 -0.01998 1.19589 D28 -3.12564 0.00021 0.00000 -0.01650 -0.01647 3.14108 D29 -3.02590 -0.00005 0.00000 -0.01035 -0.01026 -3.03616 D30 -1.08422 0.00054 0.00000 -0.00676 -0.00675 -1.09097 D31 2.42370 0.00000 0.00000 -0.00354 -0.00339 2.42031 D32 -1.75454 -0.00036 0.00000 -0.01107 -0.01110 -1.76564 D33 0.27986 0.00010 0.00000 0.00996 0.00998 0.28984 D34 2.94435 -0.00002 0.00000 -0.00192 -0.00194 2.94241 D35 0.02518 -0.00059 0.00000 -0.05392 -0.05396 -0.02879 D36 -0.57033 0.00007 0.00000 -0.01291 -0.01287 -0.58320 D37 2.79368 -0.00050 0.00000 -0.06492 -0.06490 2.72878 D38 1.16844 -0.00063 0.00000 -0.01337 -0.01339 1.15505 D39 -1.75074 -0.00120 0.00000 -0.06537 -0.06541 -1.81615 D40 1.21639 -0.00064 0.00000 -0.01890 -0.01892 1.19748 D41 -1.70278 -0.00120 0.00000 -0.07091 -0.07094 -1.77372 D42 2.74971 -0.00019 0.00000 -0.00956 -0.00951 2.74020 D43 -1.51890 -0.00022 0.00000 -0.00774 -0.00768 -1.52658 D44 0.58380 0.00023 0.00000 -0.00684 -0.00679 0.57702 D45 -0.74942 -0.00027 0.00000 -0.02258 -0.02259 -0.77201 D46 1.26516 -0.00029 0.00000 -0.02076 -0.02076 1.24439 D47 -2.91532 0.00015 0.00000 -0.01986 -0.01987 -2.93519 D48 1.00510 0.00007 0.00000 -0.01556 -0.01557 0.98953 D49 3.01967 0.00005 0.00000 -0.01374 -0.01374 3.00593 D50 -1.16081 0.00050 0.00000 -0.01284 -0.01285 -1.17366 D51 0.58422 -0.00004 0.00000 -0.01753 -0.01756 0.56666 D52 2.59879 -0.00007 0.00000 -0.01571 -0.01573 2.58306 D53 -1.58169 0.00038 0.00000 -0.01481 -0.01484 -1.59653 D54 -0.98816 -0.00068 0.00000 -0.00411 -0.00419 -0.99235 D55 0.94684 0.00016 0.00000 0.00441 0.00440 0.95124 D56 -3.11166 -0.00040 0.00000 -0.00212 -0.00221 -3.11386 D57 -1.17666 0.00045 0.00000 0.00641 0.00638 -1.17028 D58 1.12768 -0.00079 0.00000 -0.01083 -0.01091 1.11677 D59 3.06269 0.00005 0.00000 -0.00230 -0.00233 3.06036 D60 -0.03080 0.00008 0.00000 0.01142 0.01145 -0.01934 D61 2.13638 -0.00012 0.00000 0.00841 0.00838 2.14476 D62 -2.11659 -0.00022 0.00000 0.00700 0.00700 -2.10959 D63 -2.19401 0.00019 0.00000 0.01018 0.01022 -2.18379 D64 -0.02683 -0.00002 0.00000 0.00716 0.00715 -0.01968 D65 2.00338 -0.00012 0.00000 0.00575 0.00577 2.00915 D66 2.05827 0.00021 0.00000 0.00945 0.00948 2.06775 D67 -2.05774 0.00001 0.00000 0.00644 0.00641 -2.05133 D68 -0.02753 -0.00009 0.00000 0.00503 0.00503 -0.02249 D69 0.54831 0.00017 0.00000 0.02114 0.02118 0.56949 D70 -1.65077 0.00017 0.00000 0.02291 0.02293 -1.62784 D71 2.57188 0.00018 0.00000 0.02522 0.02525 2.59713 D72 -0.38085 -0.00013 0.00000 -0.01279 -0.01275 -0.39361 D73 0.38539 0.00026 0.00000 -0.01602 -0.01605 0.36934 D74 1.92764 0.00064 0.00000 0.02518 0.02512 1.95276 D75 -0.03143 0.00032 0.00000 0.02882 0.02880 -0.00263 D76 -2.67242 0.00009 0.00000 0.00925 0.00913 -2.66329 D77 -1.22597 0.00042 0.00000 0.02961 0.02960 -1.19636 D78 3.09815 0.00010 0.00000 0.03325 0.03328 3.13143 D79 0.45716 -0.00013 0.00000 0.01368 0.01362 0.47077 D80 0.05070 -0.00033 0.00000 -0.04235 -0.04235 0.00836 D81 -3.08139 -0.00015 0.00000 -0.04583 -0.04588 -3.12727 D82 -0.02704 -0.00017 0.00000 0.00947 0.00956 -0.01748 D83 -1.85669 -0.00035 0.00000 -0.00866 -0.00863 -1.86532 D84 1.72732 -0.00001 0.00000 0.01743 0.01730 1.74462 D85 1.82998 0.00003 0.00000 0.01396 0.01402 1.84399 D86 0.00033 -0.00016 0.00000 -0.00417 -0.00418 -0.00385 D87 -2.69885 0.00019 0.00000 0.02192 0.02176 -2.67709 D88 -1.85496 0.00038 0.00000 0.03981 0.03984 -1.81512 D89 2.59857 0.00020 0.00000 0.02168 0.02165 2.62022 D90 -0.10060 0.00054 0.00000 0.04777 0.04759 -0.05302 D91 -2.46516 0.00007 0.00000 0.01183 0.01187 -2.45329 D92 1.28167 -0.00047 0.00000 -0.01434 -0.01436 1.26731 D93 -1.89967 -0.00104 0.00000 -0.03987 -0.03990 -1.93957 D94 1.26749 -0.00093 0.00000 -0.05008 -0.05004 1.21745 D95 0.03084 -0.00005 0.00000 -0.02172 -0.02171 0.00914 D96 -3.08518 0.00006 0.00000 -0.03193 -0.03185 -3.11703 D97 2.76580 -0.00060 0.00000 -0.05300 -0.05321 2.71259 D98 -0.35022 -0.00049 0.00000 -0.06321 -0.06335 -0.41357 D99 -0.05050 0.00024 0.00000 0.03976 0.03974 -0.01076 D100 3.07096 0.00012 0.00000 0.04768 0.04766 3.11862 Item Value Threshold Converged? Maximum Force 0.017785 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.112126 0.001800 NO RMS Displacement 0.018017 0.001200 NO Predicted change in Energy=-9.385230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073784 -1.544615 -0.044919 2 6 0 -1.792607 -1.771093 0.453676 3 6 0 -2.735039 0.774856 0.442117 4 6 0 -3.554949 -0.230851 -0.060196 5 1 0 -3.627808 -2.344377 -0.559179 6 1 0 -4.481421 0.014755 -0.601133 7 1 0 -2.994711 1.833234 0.277739 8 1 0 -1.317122 -2.756362 0.317348 9 6 0 -1.816765 0.484485 1.579191 10 1 0 -0.967474 1.217984 1.587287 11 1 0 -2.396038 0.655652 2.529880 12 6 0 -1.275989 -0.939383 1.578206 13 1 0 -0.153994 -0.924017 1.565052 14 1 0 -1.574514 -1.446254 2.538527 15 6 0 -1.299974 -1.369474 -2.295680 16 6 0 -0.731771 -0.707564 -1.087259 17 6 0 -1.200267 0.620592 -1.089476 18 6 0 -2.051855 0.782808 -2.298560 19 8 0 -2.095167 -0.441233 -2.996354 20 1 0 0.215816 -1.054148 -0.666609 21 1 0 -0.706020 1.480694 -0.631899 22 8 0 -1.218243 -2.487734 -2.782273 23 8 0 -2.676178 1.709322 -2.793263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393307 0.000000 3 C 2.394139 2.714806 0.000000 4 C 1.399189 2.396301 1.391409 0.000000 5 H 1.100465 2.173129 3.395474 2.172851 0.000000 6 H 2.173121 3.395821 2.171630 1.100585 2.509167 7 H 3.394146 3.803575 1.102095 2.165297 4.307398 8 H 2.164585 1.102464 3.807304 3.395382 2.505454 9 C 2.887053 2.520912 1.490127 2.494109 3.981828 10 H 3.838306 3.301591 2.152222 3.392396 4.937115 11 H 3.453999 3.250207 2.118463 2.972786 4.478807 12 C 2.496579 1.491041 2.521536 2.894829 3.474690 13 H 3.391508 2.153543 3.287696 3.832545 4.312443 14 H 2.988592 2.121247 3.267274 3.486071 3.823405 15 C 2.871062 2.821869 3.762060 3.373242 3.063443 16 C 2.696692 2.151964 2.923978 3.041783 3.368242 17 C 3.047833 2.907292 2.173730 2.707194 3.868489 18 C 3.397077 3.763566 2.824556 2.880463 3.910033 19 O 3.299411 3.709822 3.702890 3.285764 3.451198 20 H 3.383567 2.408903 3.644458 3.906945 4.055820 21 H 3.886302 3.596285 2.401798 3.372332 4.813865 22 O 3.438838 3.363753 4.831341 4.238327 3.281570 23 O 4.277802 4.841136 3.368141 3.464991 4.725378 6 7 8 9 10 6 H 0.000000 7 H 2.507905 0.000000 8 H 4.305286 4.886744 0.000000 9 C 3.474889 2.213698 3.513542 0.000000 10 H 4.311005 2.490610 4.186935 1.122221 0.000000 11 H 3.816126 2.610987 4.207279 1.126351 1.801525 12 C 3.991828 3.511784 2.211982 1.523102 2.179335 13 H 4.929531 4.162845 2.503422 2.179193 2.291378 14 H 4.521297 4.228849 2.591577 2.169507 2.893358 15 C 3.861242 4.444317 2.958322 4.326529 4.677919 16 C 3.849408 3.666029 2.552083 3.115789 3.304011 17 C 3.372164 2.561211 3.660141 2.742331 2.752477 18 C 3.061692 2.937633 4.461898 3.896308 4.057717 19 O 3.411630 4.086816 4.116528 4.676545 5.003445 20 H 4.817767 4.419983 2.493112 3.397409 3.412156 21 H 4.050133 2.487936 4.384879 2.667415 2.249925 22 O 4.654907 5.584825 3.112811 5.311749 5.734831 23 O 3.306946 3.089963 5.609391 4.621382 4.727611 11 12 13 14 15 11 H 0.000000 12 C 2.168947 0.000000 13 H 2.907406 1.122178 0.000000 14 H 2.256763 1.126167 1.799518 0.000000 15 C 5.346823 3.897762 4.051784 4.842606 0.000000 16 C 4.208543 2.730314 2.723129 3.795023 1.490390 17 C 3.811934 3.091243 3.244538 4.192174 2.329213 18 C 4.842362 4.312450 4.630618 5.347334 2.279836 19 O 5.642070 4.673950 4.980729 5.649430 1.408868 20 H 4.467968 2.697749 2.265834 3.692144 2.247426 21 H 3.678818 3.326590 3.303628 4.401466 3.353268 22 O 6.283872 4.627580 4.740999 5.433464 1.222276 23 O 5.433650 5.299614 5.682499 6.292798 3.408887 16 17 18 19 20 16 C 0.000000 17 C 1.408366 0.000000 18 C 2.330469 1.487750 0.000000 19 O 2.361023 2.358920 1.409634 0.000000 20 H 1.093155 2.233576 3.343651 3.338267 0.000000 21 H 2.235283 1.092443 2.253015 3.348759 2.697482 22 O 2.505740 3.539432 3.409594 2.236738 2.930483 23 O 3.540129 2.503305 1.221858 2.236896 4.530238 21 22 23 21 H 0.000000 22 O 4.542566 0.000000 23 O 2.933477 4.443082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838735 -0.720176 1.420601 2 6 0 1.301502 -1.359328 0.272283 3 6 0 1.297429 1.355082 0.318420 4 6 0 0.827175 0.678833 1.439832 5 1 0 0.347164 -1.290142 2.223421 6 1 0 0.311586 1.218647 2.248569 7 1 0 1.132380 2.440094 0.217817 8 1 0 1.159110 -2.446162 0.154204 9 6 0 2.409473 0.774406 -0.485727 10 1 0 2.387019 1.185191 -1.529820 11 1 0 3.375285 1.125636 -0.024736 12 6 0 2.403906 -0.748199 -0.524229 13 1 0 2.357900 -1.105286 -1.587081 14 1 0 3.376484 -1.129742 -0.103790 15 6 0 -1.464130 -1.137368 -0.242458 16 6 0 -0.278043 -0.703729 -1.033923 17 6 0 -0.277033 0.704635 -1.031798 18 6 0 -1.461993 1.142464 -0.245939 19 8 0 -2.148581 0.003428 0.221246 20 1 0 0.117491 -1.345544 -1.825512 21 1 0 0.159152 1.351461 -1.796515 22 8 0 -1.944093 -2.218485 0.065407 23 8 0 -1.945539 2.224573 0.050981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580699 0.8606875 0.6518403 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 468.7727553645 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002615 -0.001612 0.000355 Ang= 0.35 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) = -0.514099062285E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 6 -0.001057657 0.001617930 -0.000060085 2 6 -0.000103254 -0.000197381 0.000706420 3 6 0.000784951 0.000426233 -0.000295856 4 6 0.000016603 -0.002355571 0.000046936 5 1 0.000182151 0.000013501 -0.000314551 6 1 -0.000105386 -0.000082553 0.000134751 7 1 -0.000237756 0.000113656 0.000442047 8 1 0.000146099 0.000025934 0.000046968 9 6 0.000003444 0.000148466 0.000010108 10 1 0.000071101 -0.000066500 -0.000142260 11 1 0.000113473 0.000168004 0.000037060 12 6 -0.000029810 0.000060033 -0.000349043 13 1 0.000083945 0.000049473 -0.000393512 14 1 -0.000087800 -0.000034764 -0.000062277 15 6 -0.000043691 -0.002805899 -0.001504922 16 6 0.000562210 0.000330647 -0.001212337 17 6 -0.000264906 -0.000258827 0.001038247 18 6 -0.000732842 0.001665804 -0.001319074 19 8 0.000049815 -0.000010991 0.000077302 20 1 -0.000497512 -0.000263472 0.001099959 21 1 0.000243801 0.000107809 -0.000402724 22 8 -0.000237816 0.003597891 0.001356916 23 8 0.001140836 -0.002249422 0.001059925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597891 RMS 0.000884476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847806 RMS 0.000396796 Search for a saddle point. Step number 44 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 22 23 25 26 28 29 30 31 32 34 36 37 38 40 42 43 44 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06553 0.00058 0.00259 0.00594 0.00771 Eigenvalues --- 0.00833 0.00903 0.01081 0.01218 0.01378 Eigenvalues --- 0.01643 0.01818 0.01955 0.02187 0.02284 Eigenvalues --- 0.02720 0.02988 0.03083 0.03145 0.03349 Eigenvalues --- 0.03447 0.03659 0.03701 0.03993 0.04537 Eigenvalues --- 0.04648 0.05111 0.05257 0.05604 0.06778 Eigenvalues --- 0.07157 0.07610 0.09874 0.10435 0.10856 Eigenvalues --- 0.11711 0.12586 0.14120 0.14718 0.20701 Eigenvalues --- 0.25673 0.27499 0.28846 0.30574 0.31216 Eigenvalues --- 0.31598 0.31882 0.32225 0.32337 0.32534 Eigenvalues --- 0.32782 0.34134 0.36405 0.37039 0.39375 Eigenvalues --- 0.43069 0.47845 0.48760 0.55225 0.58095 Eigenvalues --- 0.75907 1.01030 1.12601 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51610 0.49788 0.19873 0.18165 -0.16450 D87 D98 D88 D97 R23 1 -0.15814 0.14938 0.14917 0.14799 -0.14700 RFO step: Lambda0=4.593284382D-08 Lambda=-2.96793379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01528237 RMS(Int)= 0.00019377 Iteration 2 RMS(Cart)= 0.00021335 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00041 0.00000 -0.00084 -0.00091 2.63206 R2 2.64408 -0.00161 0.00000 -0.00701 -0.00705 2.63703 R3 2.07958 0.00005 0.00000 0.00079 0.00079 2.08037 R4 2.08335 0.00003 0.00000 -0.00048 -0.00048 2.08287 R5 2.81766 -0.00019 0.00000 -0.00200 -0.00206 2.81560 R6 4.06662 0.00036 0.00000 0.03641 0.03635 4.10297 R7 4.55217 -0.00004 0.00000 -0.02594 -0.02602 4.52615 R8 2.62938 0.00102 0.00000 0.00562 0.00565 2.63503 R9 2.08266 0.00010 0.00000 0.00078 0.00078 2.08344 R10 2.81593 -0.00016 0.00000 0.00095 0.00094 2.81687 R11 4.10775 0.00012 0.00000 -0.03831 -0.03834 4.06941 R12 4.53874 0.00007 0.00000 -0.00719 -0.00708 4.53166 R13 2.07980 0.00000 0.00000 0.00006 0.00006 2.07986 R14 2.12069 0.00001 0.00000 0.00015 0.00015 2.12085 R15 2.12850 0.00000 0.00000 -0.00044 -0.00044 2.12806 R16 2.87825 -0.00011 0.00000 -0.00073 -0.00069 2.87755 R17 2.12061 -0.00007 0.00000 0.00109 0.00098 2.12159 R18 2.12815 -0.00001 0.00000 -0.00052 -0.00052 2.12763 R19 4.28181 -0.00053 0.00000 -0.12588 -0.12579 4.15602 R20 2.81643 -0.00002 0.00000 -0.00364 -0.00364 2.81279 R21 2.66237 -0.00052 0.00000 0.00041 0.00037 2.66274 R22 2.30977 -0.00385 0.00000 -0.00807 -0.00807 2.30170 R23 2.66143 -0.00031 0.00000 0.00053 0.00057 2.66200 R24 2.06576 -0.00004 0.00000 -0.00042 -0.00020 2.06556 R25 2.81144 0.00006 0.00000 0.00388 0.00390 2.81534 R26 2.06442 -0.00007 0.00000 0.00184 0.00181 2.06623 R27 2.66382 -0.00047 0.00000 -0.00274 -0.00276 2.66106 R28 2.30898 -0.00272 0.00000 -0.00587 -0.00587 2.30311 A1 2.06320 0.00011 0.00000 0.00163 0.00155 2.06475 A2 2.10834 -0.00012 0.00000 -0.00192 -0.00189 2.10645 A3 2.09919 0.00000 0.00000 0.00119 0.00122 2.10041 A4 2.09163 0.00003 0.00000 0.00408 0.00403 2.09565 A5 2.09187 0.00004 0.00000 0.00497 0.00485 2.09672 A6 1.68778 0.00008 0.00000 -0.00137 -0.00126 1.68652 A7 2.15538 0.00008 0.00000 0.00249 0.00233 2.15771 A8 2.02900 -0.00004 0.00000 -0.00003 -0.00015 2.02885 A9 1.71178 -0.00003 0.00000 -0.00269 -0.00275 1.70903 A10 1.41910 -0.00003 0.00000 0.00152 0.00160 1.42070 A11 1.66450 -0.00011 0.00000 -0.01891 -0.01896 1.64554 A12 1.46646 -0.00012 0.00000 -0.02675 -0.02668 1.43978 A13 2.09606 0.00014 0.00000 -0.00291 -0.00320 2.09286 A14 2.09181 -0.00005 0.00000 -0.00232 -0.00240 2.08941 A15 1.68142 0.00011 0.00000 0.01491 0.01499 1.69640 A16 2.15171 0.00009 0.00000 0.01610 0.01610 2.16781 A17 2.03325 -0.00016 0.00000 -0.00465 -0.00468 2.02857 A18 1.70058 0.00009 0.00000 0.01406 0.01408 1.71466 A19 1.42036 0.00004 0.00000 0.00853 0.00857 1.42893 A20 1.65964 -0.00004 0.00000 -0.00279 -0.00286 1.65678 A21 1.44839 -0.00002 0.00000 -0.00034 -0.00035 1.44804 A22 2.06245 0.00005 0.00000 0.00015 0.00015 2.06260 A23 2.09947 -0.00009 0.00000 0.00276 0.00273 2.10220 A24 2.10852 0.00003 0.00000 -0.00153 -0.00155 2.10697 A25 1.92251 0.00004 0.00000 0.00043 0.00042 1.92293 A26 1.87290 0.00006 0.00000 0.00172 0.00177 1.87466 A27 1.98283 -0.00017 0.00000 -0.00183 -0.00190 1.98093 A28 1.85855 -0.00004 0.00000 -0.00015 -0.00016 1.85839 A29 1.92020 0.00012 0.00000 -0.00200 -0.00197 1.91823 A30 1.90203 -0.00001 0.00000 0.00207 0.00208 1.90411 A31 1.98115 0.00005 0.00000 0.00184 0.00191 1.98306 A32 1.92327 0.00003 0.00000 -0.00438 -0.00444 1.91884 A33 1.87572 -0.00006 0.00000 0.00184 0.00178 1.87750 A34 1.92005 -0.00001 0.00000 -0.00337 -0.00342 1.91663 A35 1.90296 -0.00001 0.00000 0.00188 0.00189 1.90485 A36 1.85584 0.00000 0.00000 0.00248 0.00254 1.85838 A37 1.74563 0.00006 0.00000 0.01407 0.01399 1.75962 A38 1.90267 0.00027 0.00000 0.00000 -0.00001 1.90266 A39 2.35127 0.00003 0.00000 0.00232 0.00232 2.35360 A40 2.02922 -0.00030 0.00000 -0.00233 -0.00233 2.02690 A41 1.74483 0.00019 0.00000 0.00852 0.00848 1.75331 A42 1.87886 -0.00006 0.00000 -0.00635 -0.00639 1.87246 A43 1.86578 -0.00012 0.00000 0.00256 0.00257 1.86835 A44 2.09633 0.00010 0.00000 0.00974 0.00957 2.10590 A45 2.19932 0.00008 0.00000 0.00502 0.00453 2.20385 A46 1.87621 -0.00004 0.00000 0.00632 0.00627 1.88248 A47 1.73223 0.00023 0.00000 0.01368 0.01369 1.74592 A48 1.86974 -0.00019 0.00000 -0.00360 -0.00365 1.86609 A49 2.20349 0.00019 0.00000 -0.00217 -0.00249 2.20100 A50 2.11008 -0.00007 0.00000 -0.01074 -0.01103 2.09905 A51 1.90203 0.00026 0.00000 0.00134 0.00136 1.90338 A52 2.35208 0.00012 0.00000 -0.00002 -0.00006 2.35202 A53 2.02899 -0.00038 0.00000 -0.00116 -0.00121 2.02778 A54 1.88450 -0.00021 0.00000 -0.00018 -0.00021 1.88429 A55 0.95571 0.00002 0.00000 0.01470 0.01469 0.97040 A56 1.79191 0.00017 0.00000 0.04068 0.04067 1.83258 D1 -2.95341 -0.00005 0.00000 0.00299 0.00306 -2.95034 D2 0.59782 -0.00010 0.00000 -0.02192 -0.02193 0.57589 D3 -1.14999 -0.00004 0.00000 0.00001 0.00006 -1.14992 D4 -1.21106 -0.00003 0.00000 0.00998 0.01006 -1.20100 D5 0.01968 -0.00008 0.00000 0.00916 0.00919 0.02887 D6 -2.71228 -0.00013 0.00000 -0.01575 -0.01580 -2.72808 D7 1.82310 -0.00006 0.00000 0.00618 0.00619 1.82929 D8 1.76203 -0.00005 0.00000 0.01616 0.01618 1.77821 D9 -0.01657 0.00014 0.00000 0.02270 0.02267 0.00610 D10 2.95555 0.00012 0.00000 0.03157 0.03153 2.98708 D11 -2.99057 0.00017 0.00000 0.01687 0.01688 -2.97369 D12 -0.01846 0.00015 0.00000 0.02575 0.02574 0.00728 D13 -0.55288 0.00002 0.00000 0.01198 0.01199 -0.54090 D14 -2.71523 -0.00002 0.00000 0.01843 0.01848 -2.69675 D15 1.55280 0.00000 0.00000 0.01676 0.01680 1.56960 D16 2.98413 -0.00004 0.00000 -0.01295 -0.01298 2.97115 D17 0.82178 -0.00008 0.00000 -0.00650 -0.00648 0.81530 D18 -1.19338 -0.00007 0.00000 -0.00817 -0.00816 -1.20154 D19 1.20817 0.00006 0.00000 0.00000 0.00002 1.20819 D20 -0.95418 0.00002 0.00000 0.00646 0.00652 -0.94766 D21 -2.96933 0.00004 0.00000 0.00478 0.00484 -2.96450 D22 1.63624 0.00005 0.00000 -0.00053 -0.00059 1.63565 D23 -0.52611 0.00001 0.00000 0.00593 0.00591 -0.52021 D24 -2.54127 0.00003 0.00000 0.00426 0.00422 -2.53704 D25 -0.92495 0.00006 0.00000 -0.01477 -0.01478 -0.93973 D26 1.02024 -0.00002 0.00000 -0.01046 -0.01052 1.00972 D27 1.19589 0.00010 0.00000 -0.01148 -0.01153 1.18437 D28 3.14108 0.00002 0.00000 -0.00716 -0.00727 3.13381 D29 -3.03616 0.00002 0.00000 -0.01595 -0.01597 -3.05213 D30 -1.09097 -0.00005 0.00000 -0.01164 -0.01171 -1.10268 D31 2.42031 0.00000 0.00000 -0.00902 -0.00883 2.41148 D32 -1.76564 0.00003 0.00000 -0.00250 -0.00234 -1.76798 D33 0.28984 0.00001 0.00000 0.00326 0.00343 0.29327 D34 2.94241 0.00012 0.00000 0.01618 0.01612 2.95853 D35 -0.02879 0.00015 0.00000 0.00682 0.00680 -0.02199 D36 -0.58320 -0.00010 0.00000 -0.01414 -0.01414 -0.59735 D37 2.72878 -0.00007 0.00000 -0.02349 -0.02346 2.70532 D38 1.15505 -0.00009 0.00000 -0.00894 -0.00902 1.14603 D39 -1.81615 -0.00006 0.00000 -0.01829 -0.01833 -1.83448 D40 1.19748 -0.00010 0.00000 -0.00476 -0.00481 1.19267 D41 -1.77372 -0.00007 0.00000 -0.01412 -0.01413 -1.78785 D42 2.74020 -0.00001 0.00000 0.00042 0.00040 2.74061 D43 -1.52658 0.00000 0.00000 0.00143 0.00142 -1.52516 D44 0.57702 -0.00008 0.00000 0.00408 0.00407 0.58108 D45 -0.77201 -0.00016 0.00000 -0.02848 -0.02848 -0.80049 D46 1.24439 -0.00015 0.00000 -0.02748 -0.02747 1.21692 D47 -2.93519 -0.00022 0.00000 -0.02483 -0.02482 -2.96001 D48 0.98953 -0.00011 0.00000 -0.01489 -0.01493 0.97460 D49 3.00593 -0.00010 0.00000 -0.01388 -0.01392 2.99202 D50 -1.17366 -0.00017 0.00000 -0.01123 -0.01126 -1.18492 D51 0.56666 -0.00009 0.00000 -0.01777 -0.01776 0.54890 D52 2.58306 -0.00008 0.00000 -0.01677 -0.01675 2.56631 D53 -1.59653 -0.00015 0.00000 -0.01412 -0.01410 -1.61062 D54 -0.99235 0.00021 0.00000 -0.00244 -0.00249 -0.99484 D55 0.95124 0.00008 0.00000 0.00103 0.00104 0.95228 D56 -3.11386 0.00002 0.00000 -0.00570 -0.00586 -3.11973 D57 -1.17028 -0.00011 0.00000 -0.00223 -0.00233 -1.17261 D58 1.11677 0.00017 0.00000 -0.00278 -0.00290 1.11387 D59 3.06036 0.00004 0.00000 0.00069 0.00064 3.06100 D60 -0.01934 0.00002 0.00000 -0.00432 -0.00434 -0.02368 D61 2.14476 0.00009 0.00000 -0.01132 -0.01138 2.13337 D62 -2.10959 0.00008 0.00000 -0.00915 -0.00917 -2.11876 D63 -2.18379 0.00000 0.00000 -0.00199 -0.00198 -2.18577 D64 -0.01968 0.00007 0.00000 -0.00899 -0.00903 -0.02871 D65 2.00915 0.00006 0.00000 -0.00682 -0.00681 2.00234 D66 2.06775 -0.00001 0.00000 -0.00187 -0.00187 2.06588 D67 -2.05133 0.00005 0.00000 -0.00887 -0.00892 -2.06025 D68 -0.02249 0.00004 0.00000 -0.00670 -0.00670 -0.02919 D69 0.56949 0.00006 0.00000 0.00843 0.00857 0.57806 D70 -1.62784 -0.00001 0.00000 0.01163 0.01170 -1.61613 D71 2.59713 0.00001 0.00000 0.00975 0.00982 2.60695 D72 -0.39361 0.00000 0.00000 -0.00390 -0.00404 -0.39764 D73 0.36934 0.00010 0.00000 0.00735 0.00748 0.37682 D74 1.95276 -0.00001 0.00000 0.00349 0.00348 1.95623 D75 -0.00263 0.00002 0.00000 0.00622 0.00624 0.00361 D76 -2.66329 -0.00009 0.00000 -0.02632 -0.02629 -2.68958 D77 -1.19636 -0.00005 0.00000 0.00146 0.00143 -1.19493 D78 3.13143 -0.00002 0.00000 0.00419 0.00419 3.13562 D79 0.47077 -0.00013 0.00000 -0.02835 -0.02834 0.44244 D80 0.00836 -0.00001 0.00000 -0.01098 -0.01101 -0.00265 D81 -3.12727 0.00003 0.00000 -0.00939 -0.00941 -3.13668 D82 -0.01748 0.00000 0.00000 0.00926 0.00931 -0.00817 D83 -1.86532 -0.00017 0.00000 -0.00724 -0.00717 -1.87249 D84 1.74462 0.00004 0.00000 0.03190 0.03195 1.77657 D85 1.84399 0.00013 0.00000 0.01734 0.01730 1.86130 D86 -0.00385 -0.00003 0.00000 0.00083 0.00082 -0.00303 D87 -2.67709 0.00018 0.00000 0.03997 0.03994 -2.63715 D88 -1.81512 0.00025 0.00000 0.05398 0.05394 -1.76118 D89 2.62022 0.00009 0.00000 0.03747 0.03746 2.65768 D90 -0.05302 0.00030 0.00000 0.07661 0.07658 0.02356 D91 -2.45329 -0.00015 0.00000 0.00140 0.00117 -2.45212 D92 1.26731 -0.00022 0.00000 -0.03749 -0.03788 1.22943 D93 -1.93957 0.00004 0.00000 -0.01883 -0.01879 -1.95836 D94 1.21745 -0.00006 0.00000 -0.03308 -0.03309 1.18436 D95 0.00914 0.00003 0.00000 -0.00761 -0.00762 0.00151 D96 -3.11703 -0.00007 0.00000 -0.02185 -0.02193 -3.13896 D97 2.71259 -0.00008 0.00000 -0.04158 -0.04139 2.67120 D98 -0.41357 -0.00018 0.00000 -0.05583 -0.05569 -0.46927 D99 -0.01076 -0.00001 0.00000 0.01149 0.01152 0.00076 D100 3.11862 0.00007 0.00000 0.02277 0.02284 3.14146 Item Value Threshold Converged? Maximum Force 0.003848 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.076036 0.001800 NO RMS Displacement 0.015321 0.001200 NO Predicted change in Energy=-1.573340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088298 -1.545484 -0.040491 2 6 0 -1.810513 -1.780452 0.461523 3 6 0 -2.730896 0.772892 0.435693 4 6 0 -3.564188 -0.233721 -0.050824 5 1 0 -3.644761 -2.343075 -0.556380 6 1 0 -4.503107 0.014886 -0.568492 7 1 0 -3.000927 1.831078 0.284534 8 1 0 -1.334205 -2.764445 0.320973 9 6 0 -1.807883 0.484088 1.569977 10 1 0 -0.951524 1.209486 1.566506 11 1 0 -2.378117 0.667649 2.523541 12 6 0 -1.278073 -0.943501 1.573264 13 1 0 -0.155885 -0.933046 1.541116 14 1 0 -1.565189 -1.441581 2.541311 15 6 0 -1.275310 -1.361767 -2.302721 16 6 0 -0.731832 -0.702438 -1.083937 17 6 0 -1.211076 0.622203 -1.082444 18 6 0 -2.048155 0.781803 -2.304480 19 8 0 -2.062277 -0.434393 -3.014141 20 1 0 0.196157 -1.054893 -0.626373 21 1 0 -0.710625 1.487993 -0.640313 22 8 0 -1.180862 -2.472776 -2.792904 23 8 0 -2.688329 1.696773 -2.792711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392826 0.000000 3 C 2.393608 2.714284 0.000000 4 C 1.395457 2.393794 1.394398 0.000000 5 H 1.100883 2.171898 3.395381 2.170588 0.000000 6 H 2.171457 3.396209 2.173406 1.100616 2.509360 7 H 3.393294 3.806777 1.102508 2.166362 4.306415 8 H 2.166416 1.102209 3.804820 3.393466 2.507184 9 C 2.890023 2.521273 1.490624 2.495366 3.986022 10 H 3.839024 3.301299 2.153025 3.394793 4.937699 11 H 3.460719 3.250737 2.120056 2.974322 4.489406 12 C 2.498701 1.489949 2.520072 2.892710 3.477846 13 H 3.387567 2.149746 3.280680 3.826206 4.308124 14 H 2.999393 2.121447 3.270533 3.489138 3.838360 15 C 2.904886 2.846539 3.764892 3.403306 3.102736 16 C 2.711538 2.171200 2.912410 3.051108 3.384548 17 C 3.050983 2.918203 2.153439 2.708133 3.872008 18 C 3.409371 3.777882 2.823963 2.899761 3.920442 19 O 3.336141 3.735706 3.715635 3.328251 3.491119 20 H 3.372177 2.395135 3.610598 3.891757 4.051785 21 H 3.900654 3.620293 2.398052 3.384468 4.826312 22 O 3.474760 3.386306 4.833302 4.267624 3.330114 23 O 4.271642 4.842695 3.358268 3.465817 4.715540 6 7 8 9 10 6 H 0.000000 7 H 2.506541 0.000000 8 H 4.307872 4.888570 0.000000 9 C 3.472382 2.211357 3.512456 0.000000 10 H 4.312659 2.495973 4.182096 1.122303 0.000000 11 H 3.808196 2.598964 4.209552 1.126120 1.801297 12 C 3.988292 3.511031 2.210706 1.522734 2.177621 13 H 4.924161 4.160966 2.496239 2.176740 2.285636 14 H 4.519240 4.226663 2.594846 2.170389 2.890499 15 C 3.914256 4.457118 2.975692 4.323032 4.656941 16 C 3.873339 3.666089 2.566806 3.099837 3.275449 17 C 3.386806 2.556086 3.667986 2.722240 2.725657 18 C 3.103000 2.951567 4.469742 3.893300 4.045992 19 O 3.484351 4.110313 4.133064 4.682143 4.991837 20 H 4.819840 4.402263 2.482345 3.347923 3.354594 21 H 4.069168 2.493699 4.404106 2.664053 2.237331 22 O 4.708905 5.595214 3.131264 5.307630 5.711052 23 O 3.327058 3.095996 5.606348 4.612899 4.717702 11 12 13 14 15 11 H 0.000000 12 C 2.170006 0.000000 13 H 2.909587 1.122697 0.000000 14 H 2.260535 1.125893 1.801426 0.000000 15 C 5.350469 3.898489 4.026413 4.853354 0.000000 16 C 4.195389 2.723455 2.697368 3.792524 1.488462 17 C 3.790406 3.083618 3.227273 4.185236 2.330095 18 C 4.840630 4.313537 4.616276 5.353352 2.278636 19 O 5.655102 4.681715 4.963200 5.667854 1.409063 20 H 4.417691 2.650314 2.199270 3.645008 2.251562 21 H 3.669259 3.336777 3.305722 4.408561 3.347179 22 O 6.289696 4.627262 4.712226 5.446551 1.218007 23 O 5.423824 5.293544 5.666681 6.289873 3.404612 16 17 18 19 20 16 C 0.000000 17 C 1.408670 0.000000 18 C 2.329249 1.489814 0.000000 19 O 2.359581 2.360592 1.408172 0.000000 20 H 1.093047 2.236281 3.350587 3.344695 0.000000 21 H 2.235003 1.093400 2.248810 3.340298 2.699762 22 O 2.501258 3.536309 3.403386 2.231781 2.932649 23 O 3.536100 2.502397 1.218755 2.232228 4.537063 21 22 23 21 H 0.000000 22 O 4.532380 0.000000 23 O 2.930481 4.433689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855689 -0.703451 1.437968 2 6 0 1.312457 -1.360601 0.298021 3 6 0 1.297475 1.353641 0.296671 4 6 0 0.851039 0.691997 1.440030 5 1 0 0.367834 -1.262447 2.251273 6 1 0 0.366040 1.246905 2.257470 7 1 0 1.146814 2.441221 0.196705 8 1 0 1.163361 -2.447316 0.189916 9 6 0 2.399595 0.763854 -0.515390 10 1 0 2.358083 1.155147 -1.566452 11 1 0 3.371796 1.126406 -0.077752 12 6 0 2.396266 -0.758820 -0.528517 13 1 0 2.322765 -1.130137 -1.585480 14 1 0 3.378672 -1.133604 -0.125965 15 6 0 -1.473268 -1.137561 -0.243065 16 6 0 -0.281297 -0.707013 -1.023676 17 6 0 -0.274122 0.701638 -1.023282 18 6 0 -1.465928 1.141063 -0.244789 19 8 0 -2.163592 0.004880 0.208313 20 1 0 0.144981 -1.355634 -1.793306 21 1 0 0.141474 1.344103 -1.804334 22 8 0 -1.956553 -2.212587 0.064009 23 8 0 -1.938511 2.221066 0.064441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582750 0.8570788 0.6509842 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 468.6032445961 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002712 -0.002074 0.000803 Ang= 0.40 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) = -0.514320078016E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 6 0.000233140 -0.001734987 0.000423636 2 6 0.000429105 0.000405765 -0.001150154 3 6 -0.000348855 -0.000082416 -0.000026426 4 6 -0.000294438 0.001741170 0.000319313 5 1 0.000113229 0.000064495 -0.000020274 6 1 0.000243345 0.000033566 -0.000366918 7 1 0.000099463 -0.000057707 -0.000154617 8 1 -0.000189285 -0.000134636 0.000085755 9 6 -0.000061985 -0.000082388 0.000079197 10 1 -0.000043659 0.000076613 -0.000046425 11 1 0.000037821 0.000027069 0.000035632 12 6 0.000234215 -0.000015923 0.000341279 13 1 0.000046509 -0.000164134 0.000379000 14 1 -0.000071864 0.000000959 0.000031526 15 6 -0.000131216 0.004319666 0.001931577 16 6 -0.000331848 -0.000237394 0.001222963 17 6 0.000287394 0.000338003 -0.000383073 18 6 0.001186114 -0.002426195 0.001590384 19 8 -0.000362211 -0.000167450 -0.000038500 20 1 0.000122326 0.000217686 -0.000659030 21 1 -0.000094936 -0.000228745 0.000251903 22 8 0.000682833 -0.005268525 -0.002148892 23 8 -0.001785197 0.003375509 -0.001697855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268525 RMS 0.001168921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005723466 RMS 0.000551438 Search for a saddle point. Step number 45 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 23 25 26 28 29 30 31 32 34 36 37 40 42 43 44 45 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06390 0.00068 0.00164 0.00714 0.00784 Eigenvalues --- 0.00820 0.00920 0.01086 0.01197 0.01381 Eigenvalues --- 0.01634 0.01809 0.01954 0.02164 0.02288 Eigenvalues --- 0.02716 0.02987 0.03081 0.03142 0.03351 Eigenvalues --- 0.03447 0.03657 0.03701 0.04004 0.04539 Eigenvalues --- 0.04669 0.05120 0.05260 0.05610 0.06780 Eigenvalues --- 0.07139 0.07614 0.09921 0.10432 0.10859 Eigenvalues --- 0.11710 0.12595 0.14135 0.14732 0.20726 Eigenvalues --- 0.25682 0.27564 0.28890 0.30549 0.31225 Eigenvalues --- 0.31600 0.31883 0.32226 0.32353 0.32537 Eigenvalues --- 0.32785 0.34169 0.36424 0.37100 0.39428 Eigenvalues --- 0.43127 0.47932 0.48804 0.55228 0.58273 Eigenvalues --- 0.76013 1.02200 1.12919 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51511 0.49201 0.19443 0.18293 -0.16286 D87 D98 D97 D88 D89 1 -0.15860 0.15386 0.14979 0.14894 0.14882 RFO step: Lambda0=3.353682017D-07 Lambda=-1.56197321D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01269953 RMS(Int)= 0.00013729 Iteration 2 RMS(Cart)= 0.00014040 RMS(Int)= 0.00004579 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 -0.00017 0.00000 0.00133 0.00134 2.63340 R2 2.63703 0.00142 0.00000 0.00331 0.00336 2.64039 R3 2.08037 -0.00009 0.00000 -0.00032 -0.00032 2.08004 R4 2.08287 0.00003 0.00000 0.00018 0.00018 2.08305 R5 2.81560 0.00037 0.00000 0.00119 0.00110 2.81670 R6 4.10297 -0.00033 0.00000 -0.01384 -0.01385 4.08913 R7 4.52615 -0.00008 0.00000 0.01048 0.01044 4.53659 R8 2.63503 -0.00046 0.00000 -0.00155 -0.00152 2.63351 R9 2.08344 -0.00006 0.00000 -0.00028 -0.00028 2.08315 R10 2.81687 0.00018 0.00000 0.00005 0.00006 2.81693 R11 4.06941 -0.00017 0.00000 0.01085 0.01084 4.08026 R12 4.53166 -0.00007 0.00000 -0.00222 -0.00223 4.52943 R13 2.07986 -0.00003 0.00000 0.00027 0.00027 2.08013 R14 2.12085 0.00002 0.00000 0.00020 0.00020 2.12104 R15 2.12806 0.00002 0.00000 -0.00001 -0.00001 2.12805 R16 2.87755 0.00026 0.00000 0.00063 0.00060 2.87815 R17 2.12159 0.00009 0.00000 -0.00057 -0.00050 2.12108 R18 2.12763 0.00005 0.00000 0.00038 0.00038 2.12801 R19 4.15602 0.00033 0.00000 0.04234 0.04239 4.19841 R20 2.81279 0.00030 0.00000 0.00085 0.00084 2.81363 R21 2.66274 0.00069 0.00000 -0.00021 -0.00021 2.66254 R22 2.30170 0.00572 0.00000 0.00586 0.00586 2.30756 R23 2.66200 0.00034 0.00000 0.00039 0.00036 2.66236 R24 2.06556 -0.00005 0.00000 -0.00036 -0.00035 2.06521 R25 2.81534 0.00040 0.00000 -0.00053 -0.00052 2.81482 R26 2.06623 -0.00002 0.00000 -0.00071 -0.00069 2.06554 R27 2.66106 0.00071 0.00000 0.00129 0.00130 2.66236 R28 2.30311 0.00415 0.00000 0.00456 0.00456 2.30767 A1 2.06475 -0.00019 0.00000 -0.00118 -0.00124 2.06351 A2 2.10645 0.00003 0.00000 0.00002 0.00003 2.10648 A3 2.10041 0.00014 0.00000 -0.00012 -0.00011 2.10030 A4 2.09565 -0.00007 0.00000 -0.00190 -0.00193 2.09373 A5 2.09672 0.00003 0.00000 -0.00417 -0.00416 2.09256 A6 1.68652 -0.00001 0.00000 0.00399 0.00403 1.69055 A7 2.15771 -0.00002 0.00000 0.00359 0.00355 2.16126 A8 2.02885 0.00001 0.00000 0.00120 0.00113 2.02998 A9 1.70903 0.00008 0.00000 0.00267 0.00268 1.71171 A10 1.42070 0.00008 0.00000 0.00785 0.00790 1.42860 A11 1.64554 0.00003 0.00000 0.00643 0.00637 1.65191 A12 1.43978 0.00003 0.00000 0.00211 0.00207 1.44185 A13 2.09286 -0.00005 0.00000 0.00144 0.00141 2.09427 A14 2.08941 0.00005 0.00000 0.00329 0.00328 2.09269 A15 1.69640 -0.00010 0.00000 -0.00872 -0.00869 1.68771 A16 2.16781 -0.00009 0.00000 -0.00940 -0.00944 2.15836 A17 2.02857 0.00005 0.00000 -0.00058 -0.00059 2.02798 A18 1.71466 -0.00005 0.00000 -0.00207 -0.00206 1.71260 A19 1.42893 0.00003 0.00000 -0.00718 -0.00717 1.42176 A20 1.65678 0.00003 0.00000 0.00068 0.00064 1.65742 A21 1.44804 -0.00004 0.00000 0.00618 0.00617 1.45421 A22 2.06260 0.00000 0.00000 0.00061 0.00056 2.06316 A23 2.10220 -0.00001 0.00000 -0.00227 -0.00228 2.09992 A24 2.10697 -0.00001 0.00000 -0.00004 -0.00004 2.10693 A25 1.92293 -0.00009 0.00000 -0.00180 -0.00179 1.92114 A26 1.87466 -0.00001 0.00000 0.00036 0.00041 1.87508 A27 1.98093 0.00011 0.00000 0.00182 0.00171 1.98264 A28 1.85839 0.00001 0.00000 -0.00009 -0.00011 1.85827 A29 1.91823 -0.00005 0.00000 0.00019 0.00024 1.91847 A30 1.90411 0.00004 0.00000 -0.00058 -0.00056 1.90355 A31 1.98306 -0.00003 0.00000 -0.00124 -0.00134 1.98172 A32 1.91884 -0.00003 0.00000 0.00282 0.00274 1.92158 A33 1.87750 0.00003 0.00000 -0.00172 -0.00166 1.87584 A34 1.91663 0.00001 0.00000 0.00138 0.00152 1.91816 A35 1.90485 0.00002 0.00000 -0.00093 -0.00093 1.90392 A36 1.85838 0.00000 0.00000 -0.00037 -0.00039 1.85799 A37 1.75962 -0.00009 0.00000 -0.01366 -0.01373 1.74589 A38 1.90266 -0.00025 0.00000 0.00024 0.00019 1.90285 A39 2.35360 -0.00019 0.00000 -0.00201 -0.00199 2.35161 A40 2.02690 0.00044 0.00000 0.00177 0.00179 2.02869 A41 1.75331 -0.00014 0.00000 -0.01159 -0.01155 1.74176 A42 1.87246 0.00009 0.00000 0.00555 0.00549 1.87795 A43 1.86835 0.00015 0.00000 -0.00056 -0.00057 1.86779 A44 2.10590 -0.00013 0.00000 -0.00163 -0.00154 2.10436 A45 2.20385 -0.00008 0.00000 -0.00178 -0.00191 2.20194 A46 1.88248 0.00004 0.00000 -0.00484 -0.00494 1.87753 A47 1.74592 -0.00017 0.00000 0.00440 0.00448 1.75040 A48 1.86609 0.00020 0.00000 0.00073 0.00072 1.86681 A49 2.20100 -0.00028 0.00000 0.00007 0.00008 2.20109 A50 2.09905 0.00012 0.00000 0.00318 0.00315 2.10220 A51 1.90338 -0.00033 0.00000 -0.00037 -0.00040 1.90298 A52 2.35202 -0.00010 0.00000 -0.00033 -0.00034 2.35169 A53 2.02778 0.00043 0.00000 0.00069 0.00069 2.02847 A54 1.88429 0.00023 0.00000 0.00001 -0.00002 1.88427 A55 0.97040 0.00007 0.00000 -0.00465 -0.00468 0.96571 A56 1.83258 -0.00004 0.00000 0.00008 -0.00020 1.83237 D1 -2.95034 0.00001 0.00000 -0.00131 -0.00130 -2.95164 D2 0.57589 0.00011 0.00000 0.01294 0.01291 0.58880 D3 -1.14992 0.00007 0.00000 0.00384 0.00388 -1.14605 D4 -1.20100 0.00005 0.00000 0.01069 0.01074 -1.19026 D5 0.02887 -0.00011 0.00000 -0.01023 -0.01023 0.01864 D6 -2.72808 -0.00001 0.00000 0.00402 0.00398 -2.72410 D7 1.82929 -0.00005 0.00000 -0.00507 -0.00505 1.82424 D8 1.77821 -0.00007 0.00000 0.00177 0.00182 1.78003 D9 0.00610 -0.00012 0.00000 -0.00645 -0.00645 -0.00034 D10 2.98708 -0.00022 0.00000 -0.01829 -0.01829 2.96879 D11 -2.97369 0.00001 0.00000 0.00242 0.00243 -2.97126 D12 0.00728 -0.00009 0.00000 -0.00942 -0.00941 -0.00213 D13 -0.54090 -0.00009 0.00000 -0.02294 -0.02291 -0.56381 D14 -2.69675 -0.00005 0.00000 -0.02601 -0.02603 -2.72278 D15 1.56960 -0.00006 0.00000 -0.02610 -0.02608 1.54351 D16 2.97115 0.00003 0.00000 -0.00861 -0.00861 2.96255 D17 0.81530 0.00006 0.00000 -0.01168 -0.01173 0.80357 D18 -1.20154 0.00006 0.00000 -0.01177 -0.01178 -1.21332 D19 1.20819 -0.00008 0.00000 -0.01514 -0.01514 1.19305 D20 -0.94766 -0.00004 0.00000 -0.01821 -0.01826 -0.96592 D21 -2.96450 -0.00005 0.00000 -0.01830 -0.01831 -2.98281 D22 1.63565 -0.00008 0.00000 -0.01842 -0.01847 1.61718 D23 -0.52021 -0.00005 0.00000 -0.02148 -0.02159 -0.54179 D24 -2.53704 -0.00005 0.00000 -0.02158 -0.02164 -2.55868 D25 -0.93973 -0.00007 0.00000 -0.01265 -0.01265 -0.95238 D26 1.00972 0.00006 0.00000 -0.01621 -0.01625 0.99347 D27 1.18437 -0.00013 0.00000 -0.01309 -0.01308 1.17128 D28 3.13381 0.00000 0.00000 -0.01665 -0.01668 3.11713 D29 -3.05213 -0.00011 0.00000 -0.01019 -0.01023 -3.06236 D30 -1.10268 0.00003 0.00000 -0.01375 -0.01384 -1.11652 D31 2.41148 0.00005 0.00000 0.00608 0.00601 2.41749 D32 -1.76798 0.00002 0.00000 0.00989 0.00989 -1.75809 D33 0.29327 0.00000 0.00000 0.00882 0.00877 0.30205 D34 2.95853 -0.00007 0.00000 -0.00103 -0.00104 2.95749 D35 -0.02199 0.00003 0.00000 0.01106 0.01106 -0.01092 D36 -0.59735 0.00007 0.00000 0.01016 0.01019 -0.58716 D37 2.70532 0.00018 0.00000 0.02225 0.02230 2.72762 D38 1.14603 0.00006 0.00000 0.00647 0.00643 1.15246 D39 -1.83448 0.00017 0.00000 0.01855 0.01854 -1.81595 D40 1.19267 -0.00001 0.00000 0.01469 0.01463 1.20730 D41 -1.78785 0.00010 0.00000 0.02678 0.02673 -1.76111 D42 2.74061 -0.00002 0.00000 -0.01982 -0.01985 2.72076 D43 -1.52516 -0.00007 0.00000 -0.02068 -0.02069 -1.54586 D44 0.58108 0.00004 0.00000 -0.02002 -0.02005 0.56104 D45 -0.80049 0.00009 0.00000 -0.00861 -0.00861 -0.80910 D46 1.21692 0.00004 0.00000 -0.00946 -0.00946 1.20747 D47 -2.96001 0.00015 0.00000 -0.00881 -0.00881 -2.96882 D48 0.97460 0.00006 0.00000 -0.01070 -0.01072 0.96388 D49 2.99202 0.00001 0.00000 -0.01156 -0.01157 2.98045 D50 -1.18492 0.00012 0.00000 -0.01090 -0.01092 -1.19584 D51 0.54890 0.00009 0.00000 -0.01336 -0.01336 0.53554 D52 2.56631 0.00004 0.00000 -0.01422 -0.01420 2.55211 D53 -1.61062 0.00015 0.00000 -0.01356 -0.01355 -1.62417 D54 -0.99484 -0.00015 0.00000 -0.01899 -0.01897 -1.01381 D55 0.95228 0.00001 0.00000 -0.01790 -0.01790 0.93438 D56 -3.11973 -0.00006 0.00000 -0.01783 -0.01783 -3.13755 D57 -1.17261 0.00010 0.00000 -0.01673 -0.01676 -1.18937 D58 1.11387 -0.00011 0.00000 -0.01702 -0.01700 1.09687 D59 3.06100 0.00005 0.00000 -0.01592 -0.01593 3.04506 D60 -0.02368 0.00000 0.00000 0.02529 0.02529 0.00161 D61 2.13337 -0.00005 0.00000 0.02915 0.02907 2.16245 D62 -2.11876 -0.00003 0.00000 0.02895 0.02893 -2.08983 D63 -2.18577 0.00008 0.00000 0.02618 0.02621 -2.15956 D64 -0.02871 0.00003 0.00000 0.03004 0.02999 0.00128 D65 2.00234 0.00005 0.00000 0.02983 0.02985 2.03219 D66 2.06588 0.00008 0.00000 0.02652 0.02653 2.09241 D67 -2.06025 0.00003 0.00000 0.03037 0.03031 -2.02994 D68 -0.02919 0.00005 0.00000 0.03017 0.03017 0.00097 D69 0.57806 -0.00002 0.00000 0.01781 0.01773 0.59579 D70 -1.61613 0.00003 0.00000 0.01643 0.01643 -1.59970 D71 2.60695 0.00000 0.00000 0.01702 0.01695 2.62390 D72 -0.39764 -0.00003 0.00000 -0.01158 -0.01151 -0.40916 D73 0.37682 -0.00011 0.00000 -0.03495 -0.03485 0.34198 D74 1.95623 -0.00004 0.00000 -0.01095 -0.01099 1.94525 D75 0.00361 -0.00013 0.00000 -0.01216 -0.01216 -0.00855 D76 -2.68958 0.00000 0.00000 -0.00383 -0.00380 -2.69338 D77 -1.19493 -0.00001 0.00000 -0.01169 -0.01172 -1.20666 D78 3.13562 -0.00010 0.00000 -0.01290 -0.01290 3.12273 D79 0.44244 0.00003 0.00000 -0.00456 -0.00454 0.43790 D80 -0.00265 0.00014 0.00000 0.01447 0.01446 0.01181 D81 -3.13668 0.00011 0.00000 0.01507 0.01507 -3.12161 D82 -0.00817 0.00004 0.00000 0.01925 0.01929 0.01112 D83 -1.87249 0.00013 0.00000 0.01598 0.01598 -1.85651 D84 1.77657 0.00000 0.00000 0.00704 0.00703 1.78361 D85 1.86130 -0.00002 0.00000 0.00827 0.00831 1.86960 D86 -0.00303 0.00007 0.00000 0.00499 0.00500 0.00197 D87 -2.63715 -0.00006 0.00000 -0.00394 -0.00395 -2.64110 D88 -1.76118 -0.00017 0.00000 -0.00059 -0.00050 -1.76168 D89 2.65768 -0.00008 0.00000 -0.00387 -0.00381 2.65387 D90 0.02356 -0.00021 0.00000 -0.01280 -0.01276 0.01081 D91 -2.45212 0.00007 0.00000 0.02435 0.02436 -2.42776 D92 1.22943 0.00017 0.00000 0.03405 0.03403 1.26346 D93 -1.95836 -0.00002 0.00000 0.00701 0.00708 -1.95128 D94 1.18436 0.00015 0.00000 0.01690 0.01695 1.20131 D95 0.00151 0.00001 0.00000 0.00373 0.00371 0.00522 D96 -3.13896 0.00018 0.00000 0.01361 0.01358 -3.12538 D97 2.67120 -0.00001 0.00000 0.01100 0.01103 2.68223 D98 -0.46927 0.00016 0.00000 0.02089 0.02090 -0.44837 D99 0.00076 -0.00009 0.00000 -0.01135 -0.01134 -0.01058 D100 3.14146 -0.00023 0.00000 -0.01918 -0.01915 3.12231 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.051465 0.001800 NO RMS Displacement 0.012707 0.001200 NO Predicted change in Energy=-8.035132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087797 -1.540063 -0.045408 2 6 0 -1.807750 -1.777435 0.451664 3 6 0 -2.729934 0.776321 0.446093 4 6 0 -3.562397 -0.225907 -0.048531 5 1 0 -3.642880 -2.332899 -0.569680 6 1 0 -4.494206 0.027082 -0.577108 7 1 0 -2.996782 1.835966 0.300709 8 1 0 -1.334419 -2.762204 0.305849 9 6 0 -1.799131 0.480707 1.572271 10 1 0 -0.936154 1.198233 1.557262 11 1 0 -2.357678 0.673073 2.530997 12 6 0 -1.282663 -0.952101 1.576296 13 1 0 -0.160295 -0.953726 1.564650 14 1 0 -1.592423 -1.452484 2.536375 15 6 0 -1.270239 -1.365050 -2.293606 16 6 0 -0.730488 -0.692701 -1.079744 17 6 0 -1.218664 0.628845 -1.088953 18 6 0 -2.062705 0.771783 -2.307924 19 8 0 -2.076310 -0.453274 -3.003582 20 1 0 0.203902 -1.031842 -0.625604 21 1 0 -0.725846 1.500716 -0.651121 22 8 0 -1.158196 -2.479270 -2.780500 23 8 0 -2.702817 1.683510 -2.808182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393537 0.000000 3 C 2.394844 2.715166 0.000000 4 C 1.397234 2.395041 1.393596 0.000000 5 H 1.100712 2.172414 3.395955 2.171978 0.000000 6 H 2.171782 3.395836 2.172776 1.100757 2.508849 7 H 3.394946 3.807001 1.102358 2.166382 4.307488 8 H 2.165951 1.102304 3.806349 3.394448 2.505962 9 C 2.891549 2.520920 1.490658 2.497081 3.987949 10 H 3.833586 3.291903 2.151825 3.391740 4.931444 11 H 3.474034 3.260527 2.120392 2.985545 4.505753 12 C 2.496824 1.490534 2.521784 2.892163 3.475980 13 H 3.392100 2.152056 3.293521 3.834889 4.311134 14 H 2.984865 2.120844 3.260489 3.473763 3.824537 15 C 2.896298 2.827630 3.771224 3.404703 3.088378 16 C 2.710125 2.163874 2.912728 3.049755 3.381189 17 C 3.047426 2.917311 2.159178 2.702991 3.862433 18 C 3.393291 3.765480 2.833694 2.889518 3.893262 19 O 3.309835 3.710020 3.720132 3.315490 3.451232 20 H 3.380857 2.400658 3.609070 3.894555 4.061232 21 H 3.897696 3.623938 2.396871 3.374961 4.817917 22 O 3.476520 3.370664 4.845630 4.280360 3.329084 23 O 4.262927 4.837962 3.378466 3.464163 4.693202 6 7 8 9 10 6 H 0.000000 7 H 2.506971 0.000000 8 H 4.306273 4.889443 0.000000 9 C 3.476929 2.210875 3.512300 0.000000 10 H 4.311249 2.496361 4.172495 1.122408 0.000000 11 H 3.826536 2.595181 4.218942 1.126115 1.801301 12 C 3.988729 3.512641 2.212055 1.523054 2.178157 13 H 4.932738 4.174397 2.496746 2.177944 2.287562 14 H 4.505912 4.217148 2.599458 2.170127 2.900975 15 C 3.908755 4.467430 2.951834 4.316429 4.638019 16 C 3.864752 3.665501 2.562702 3.090642 3.251419 17 C 3.369463 2.559298 3.668526 2.727820 2.721483 18 C 3.076118 2.968157 4.455476 3.900015 4.048535 19 O 3.459009 4.123861 4.102912 4.678417 4.982843 20 H 4.816212 4.396222 2.495634 3.336256 3.322328 21 H 4.046926 2.485060 4.411195 2.671298 2.238901 22 O 4.718655 5.612086 3.104296 5.302723 5.691178 23 O 3.306134 3.126478 5.597684 4.631604 4.734310 11 12 13 14 15 11 H 0.000000 12 C 2.169862 0.000000 13 H 2.899792 1.122430 0.000000 14 H 2.259123 1.126094 1.801110 0.000000 15 C 5.349137 3.891892 4.035754 4.841505 0.000000 16 C 4.189336 2.725203 2.717733 3.794274 1.488908 17 C 3.795174 3.099522 3.265928 4.196979 2.330121 18 C 4.848909 4.320579 4.646867 5.351239 2.279092 19 O 5.655033 4.674825 4.978987 5.650106 1.408954 20 H 4.408238 2.657931 2.221701 3.660852 2.250856 21 H 3.670660 3.359724 3.354665 4.430855 3.347646 22 O 6.291902 4.618377 4.712050 5.432495 1.221108 23 O 5.444900 5.309136 5.704480 6.295373 3.407460 16 17 18 19 20 16 C 0.000000 17 C 1.408859 0.000000 18 C 2.329795 1.489539 0.000000 19 O 2.360025 2.360581 1.408861 0.000000 20 H 1.092861 2.235234 3.349742 3.344980 0.000000 21 H 2.234909 1.093036 2.250230 3.343038 2.697950 22 O 2.503464 3.539119 3.407463 2.235477 2.931542 23 O 3.538921 2.504152 1.221166 2.235293 4.537158 21 22 23 21 H 0.000000 22 O 4.534476 0.000000 23 O 2.931679 4.440197 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844916 -0.685527 1.442564 2 6 0 1.299456 -1.355406 0.308280 3 6 0 1.307175 1.359653 0.285485 4 6 0 0.848634 0.711653 1.430887 5 1 0 0.345719 -1.233396 2.256326 6 1 0 0.350544 1.275354 2.234512 7 1 0 1.163419 2.446739 0.172476 8 1 0 1.144566 -2.442509 0.211886 9 6 0 2.402840 0.753234 -0.523116 10 1 0 2.353061 1.126312 -1.580534 11 1 0 3.378763 1.122698 -0.099789 12 6 0 2.399439 -0.769755 -0.509485 13 1 0 2.349291 -1.161157 -1.560264 14 1 0 3.373158 -1.136320 -0.078684 15 6 0 -1.465540 -1.141227 -0.243459 16 6 0 -0.275784 -0.704587 -1.024914 17 6 0 -0.277736 0.704271 -1.026225 18 6 0 -1.468016 1.137863 -0.242671 19 8 0 -2.153970 -0.002531 0.219776 20 1 0 0.148446 -1.349582 -1.798448 21 1 0 0.136643 1.348332 -1.806098 22 8 0 -1.947967 -2.222426 0.055502 23 8 0 -1.952553 2.217768 0.057790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573655 0.8581213 0.6509120 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 468.6045303705 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002589 0.000812 -0.000540 Ang= 0.32 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) = -0.514976016589E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 6 0.000329891 0.000145375 -0.000055798 2 6 -0.000243364 0.000407550 -0.000182598 3 6 -0.000012351 -0.000325245 -0.000138255 4 6 0.000312174 -0.000090212 -0.000121075 5 1 -0.000020778 0.000051326 0.000075847 6 1 -0.000019519 -0.000023256 0.000208456 7 1 -0.000023392 -0.000016537 -0.000111268 8 1 0.000029239 0.000013547 0.000017863 9 6 -0.000087136 -0.000045656 0.000050127 10 1 -0.000018190 0.000031835 -0.000011004 11 1 0.000042452 0.000021473 0.000019252 12 6 -0.000092622 0.000046506 -0.000002040 13 1 0.000005566 -0.000078536 0.000061034 14 1 0.000002915 -0.000001371 -0.000006341 15 6 0.000159530 -0.000965248 -0.000319217 16 6 -0.000327058 -0.000177124 0.000124103 17 6 -0.000036856 -0.000018025 0.000064501 18 6 -0.000559713 0.000919389 -0.000473876 19 8 0.000024595 0.000067360 -0.000034448 20 1 0.000069283 0.000041365 -0.000157296 21 1 -0.000002326 -0.000018829 0.000050279 22 8 -0.000187349 0.001031205 0.000401491 23 8 0.000655009 -0.001016893 0.000540261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031205 RMS 0.000304524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323880 RMS 0.000140333 Search for a saddle point. Step number 46 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 23 25 26 29 30 31 32 33 34 36 37 40 42 43 44 45 46 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06396 -0.00008 0.00269 0.00736 0.00793 Eigenvalues --- 0.00842 0.00934 0.01106 0.01203 0.01381 Eigenvalues --- 0.01641 0.01799 0.01952 0.02183 0.02289 Eigenvalues --- 0.02716 0.02992 0.03085 0.03151 0.03351 Eigenvalues --- 0.03449 0.03657 0.03700 0.04007 0.04536 Eigenvalues --- 0.04653 0.05134 0.05268 0.05613 0.06781 Eigenvalues --- 0.07146 0.07616 0.10008 0.10441 0.10867 Eigenvalues --- 0.11706 0.12594 0.14134 0.14739 0.20735 Eigenvalues --- 0.25688 0.27539 0.28889 0.30549 0.31230 Eigenvalues --- 0.31602 0.31882 0.32226 0.32347 0.32544 Eigenvalues --- 0.32785 0.34189 0.36434 0.37144 0.39482 Eigenvalues --- 0.43171 0.47998 0.48873 0.55223 0.58643 Eigenvalues --- 0.76067 1.02946 1.13167 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51511 0.49159 0.19290 0.18213 -0.16786 D87 D98 D97 R23 D89 1 -0.16187 0.15536 0.15242 -0.14730 0.14670 RFO step: Lambda0=6.159051396D-07 Lambda=-8.29276004D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.08625510 RMS(Int)= 0.00912455 Iteration 2 RMS(Cart)= 0.00991021 RMS(Int)= 0.00228828 Iteration 3 RMS(Cart)= 0.00010818 RMS(Int)= 0.00228550 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00228550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00038 0.00000 -0.00116 -0.00117 2.63224 R2 2.64039 -0.00031 0.00000 -0.00253 -0.00088 2.63951 R3 2.08004 -0.00006 0.00000 -0.00069 -0.00069 2.07936 R4 2.08305 0.00000 0.00000 -0.00070 -0.00070 2.08235 R5 2.81670 -0.00006 0.00000 -0.00404 -0.00851 2.80819 R6 4.08913 -0.00017 0.00000 0.01455 0.01411 4.10324 R7 4.53659 -0.00005 0.00000 0.03665 0.03520 4.57179 R8 2.63351 -0.00030 0.00000 -0.00203 -0.00050 2.63302 R9 2.08315 0.00000 0.00000 0.00059 0.00059 2.08375 R10 2.81693 -0.00005 0.00000 -0.00006 0.00073 2.81766 R11 4.08026 -0.00015 0.00000 0.00885 0.00798 4.08824 R12 4.52943 -0.00004 0.00000 -0.02559 -0.02530 4.50413 R13 2.08013 -0.00009 0.00000 -0.00122 -0.00122 2.07890 R14 2.12104 0.00001 0.00000 0.00190 0.00190 2.12295 R15 2.12805 0.00000 0.00000 -0.00113 -0.00113 2.12692 R16 2.87815 -0.00011 0.00000 -0.00186 -0.00215 2.87601 R17 2.12108 0.00002 0.00000 -0.00238 0.00073 2.12181 R18 2.12801 -0.00001 0.00000 0.00230 0.00230 2.13031 R19 4.19841 0.00006 0.00000 0.21232 0.21474 4.41315 R20 2.81363 -0.00005 0.00000 -0.00224 -0.00228 2.81135 R21 2.66254 -0.00004 0.00000 0.00110 0.00162 2.66416 R22 2.30756 -0.00112 0.00000 -0.01145 -0.01145 2.29611 R23 2.66236 -0.00010 0.00000 -0.00315 -0.00506 2.65730 R24 2.06521 0.00001 0.00000 -0.00117 -0.00139 2.06382 R25 2.81482 -0.00010 0.00000 0.00203 0.00175 2.81657 R26 2.06554 0.00002 0.00000 0.00169 0.00180 2.06734 R27 2.66236 -0.00011 0.00000 -0.00147 -0.00110 2.66126 R28 2.30767 -0.00132 0.00000 -0.01040 -0.01040 2.29727 A1 2.06351 0.00005 0.00000 -0.00141 -0.00473 2.05877 A2 2.10648 0.00002 0.00000 0.00531 0.00691 2.11339 A3 2.10030 -0.00006 0.00000 0.00016 0.00157 2.10188 A4 2.09373 0.00000 0.00000 0.00382 0.00402 2.09775 A5 2.09256 0.00002 0.00000 -0.02134 -0.02012 2.07243 A6 1.69055 -0.00002 0.00000 0.00263 0.00449 1.69504 A7 2.16126 -0.00001 0.00000 0.00265 0.00200 2.16327 A8 2.02998 -0.00003 0.00000 0.01445 0.01353 2.04351 A9 1.71171 -0.00002 0.00000 -0.02223 -0.02131 1.69040 A10 1.42860 -0.00003 0.00000 0.01772 0.02029 1.44888 A11 1.65191 0.00006 0.00000 0.02747 0.02348 1.67540 A12 1.44185 0.00004 0.00000 -0.00636 -0.01044 1.43141 A13 2.09427 -0.00002 0.00000 -0.00668 -0.00677 2.08750 A14 2.09269 0.00002 0.00000 0.01956 0.01838 2.11107 A15 1.68771 -0.00001 0.00000 -0.01270 -0.01065 1.67706 A16 2.15836 0.00000 0.00000 -0.01491 -0.01560 2.14276 A17 2.02798 0.00000 0.00000 -0.00383 -0.00235 2.02563 A18 1.71260 -0.00003 0.00000 0.00372 0.00393 1.71653 A19 1.42176 0.00000 0.00000 -0.03037 -0.02983 1.39193 A20 1.65742 0.00005 0.00000 -0.01365 -0.01725 1.64016 A21 1.45421 0.00001 0.00000 0.02024 0.01897 1.47318 A22 2.06316 0.00002 0.00000 0.00182 0.00002 2.06318 A23 2.09992 0.00000 0.00000 0.00435 0.00520 2.10512 A24 2.10693 -0.00001 0.00000 -0.00259 -0.00193 2.10499 A25 1.92114 0.00000 0.00000 -0.00629 -0.00573 1.91541 A26 1.87508 0.00005 0.00000 0.00956 0.01344 1.88852 A27 1.98264 -0.00008 0.00000 0.00258 -0.00484 1.97780 A28 1.85827 -0.00003 0.00000 -0.00534 -0.00656 1.85171 A29 1.91847 0.00006 0.00000 -0.00174 0.00147 1.91994 A30 1.90355 0.00001 0.00000 0.00103 0.00238 1.90592 A31 1.98172 -0.00004 0.00000 -0.00261 -0.00890 1.97282 A32 1.92158 -0.00001 0.00000 0.01006 0.00571 1.92728 A33 1.87584 0.00002 0.00000 -0.01187 -0.00838 1.86746 A34 1.91816 0.00005 0.00000 0.00891 0.01649 1.93464 A35 1.90392 -0.00001 0.00000 -0.00392 -0.00369 1.90023 A36 1.85799 -0.00001 0.00000 -0.00117 -0.00175 1.85624 A37 1.74589 -0.00001 0.00000 -0.10260 -0.10873 1.63716 A38 1.90285 0.00000 0.00000 -0.00130 -0.00170 1.90116 A39 2.35161 0.00010 0.00000 0.00421 0.00440 2.35601 A40 2.02869 -0.00010 0.00000 -0.00290 -0.00269 2.02599 A41 1.74176 0.00001 0.00000 -0.04639 -0.04381 1.69795 A42 1.87795 -0.00003 0.00000 0.01978 0.01750 1.89545 A43 1.86779 0.00000 0.00000 0.00263 0.00273 1.87052 A44 2.10436 0.00001 0.00000 0.01195 0.01474 2.11909 A45 2.20194 -0.00002 0.00000 -0.00970 -0.01210 2.18984 A46 1.87753 -0.00003 0.00000 -0.02258 -0.02682 1.85072 A47 1.75040 -0.00002 0.00000 0.05601 0.05919 1.80958 A48 1.86681 -0.00001 0.00000 -0.00150 -0.00070 1.86611 A49 2.20109 -0.00001 0.00000 0.00820 0.00886 2.20995 A50 2.10220 0.00002 0.00000 -0.01178 -0.01289 2.08931 A51 1.90298 0.00005 0.00000 0.00013 -0.00062 1.90236 A52 2.35169 0.00001 0.00000 -0.00004 0.00033 2.35201 A53 2.02847 -0.00006 0.00000 -0.00006 0.00032 2.02878 A54 1.88427 -0.00004 0.00000 0.00012 0.00012 1.88439 A55 0.96571 -0.00001 0.00000 -0.02474 -0.02667 0.93904 A56 1.83237 -0.00003 0.00000 0.06932 0.05776 1.89013 D1 -2.95164 -0.00001 0.00000 0.01378 0.01264 -2.93900 D2 0.58880 0.00002 0.00000 0.01930 0.01683 0.60563 D3 -1.14605 -0.00005 0.00000 -0.00989 -0.00875 -1.15480 D4 -1.19026 -0.00005 0.00000 0.04353 0.04597 -1.14429 D5 0.01864 0.00003 0.00000 0.04052 0.03962 0.05826 D6 -2.72410 0.00006 0.00000 0.04603 0.04380 -2.68030 D7 1.82424 -0.00001 0.00000 0.01684 0.01822 1.84246 D8 1.78003 -0.00001 0.00000 0.07027 0.07294 1.85297 D9 -0.00034 0.00000 0.00000 0.04873 0.04960 0.04926 D10 2.96879 0.00006 0.00000 0.07171 0.07230 3.04108 D11 -2.97126 -0.00005 0.00000 0.02156 0.02227 -2.94899 D12 -0.00213 0.00001 0.00000 0.04454 0.04496 0.04283 D13 -0.56381 0.00001 0.00000 -0.15750 -0.15638 -0.72019 D14 -2.72278 -0.00002 0.00000 -0.17500 -0.17590 -2.89869 D15 1.54351 -0.00001 0.00000 -0.17229 -0.17213 1.37139 D16 2.96255 0.00003 0.00000 -0.15019 -0.15052 2.81202 D17 0.80357 0.00000 0.00000 -0.16770 -0.17005 0.63352 D18 -1.21332 0.00001 0.00000 -0.16499 -0.16627 -1.37959 D19 1.19305 0.00003 0.00000 -0.14201 -0.14141 1.05165 D20 -0.96592 0.00000 0.00000 -0.15952 -0.16093 -1.12685 D21 -2.98281 0.00001 0.00000 -0.15680 -0.15715 -3.13996 D22 1.61718 0.00003 0.00000 -0.16346 -0.16472 1.45246 D23 -0.54179 0.00000 0.00000 -0.18097 -0.18424 -0.72603 D24 -2.55868 0.00001 0.00000 -0.17825 -0.18047 -2.73915 D25 -0.95238 0.00003 0.00000 -0.08609 -0.08615 -1.03853 D26 0.99347 0.00002 0.00000 -0.09604 -0.09605 0.89742 D27 1.17128 0.00002 0.00000 -0.08659 -0.08576 1.08552 D28 3.11713 0.00001 0.00000 -0.09654 -0.09566 3.02147 D29 -3.06236 0.00000 0.00000 -0.06993 -0.07099 -3.13335 D30 -1.11652 -0.00001 0.00000 -0.07988 -0.08089 -1.19741 D31 2.41749 0.00005 0.00000 0.05169 0.04617 2.46365 D32 -1.75809 0.00003 0.00000 0.06930 0.06593 -1.69216 D33 0.30205 0.00000 0.00000 0.08176 0.07769 0.37974 D34 2.95749 -0.00002 0.00000 -0.00725 -0.00709 2.95040 D35 -0.01092 -0.00008 0.00000 -0.03104 -0.03051 -0.04144 D36 -0.58716 -0.00003 0.00000 0.01741 0.01957 -0.56758 D37 2.72762 -0.00009 0.00000 -0.00638 -0.00385 2.72377 D38 1.15246 0.00003 0.00000 -0.00204 -0.00347 1.14899 D39 -1.81595 -0.00003 0.00000 -0.02583 -0.02690 -1.84284 D40 1.20730 0.00000 0.00000 0.05085 0.04960 1.25689 D41 -1.76111 -0.00006 0.00000 0.02706 0.02617 -1.73494 D42 2.72076 0.00001 0.00000 -0.16110 -0.16295 2.55780 D43 -1.54586 0.00000 0.00000 -0.16541 -0.16633 -1.71219 D44 0.56104 0.00000 0.00000 -0.15586 -0.15701 0.40403 D45 -0.80910 0.00000 0.00000 -0.13825 -0.13840 -0.94750 D46 1.20747 -0.00001 0.00000 -0.14256 -0.14178 1.06569 D47 -2.96882 -0.00001 0.00000 -0.13301 -0.13246 -3.10128 D48 0.96388 -0.00001 0.00000 -0.14187 -0.14330 0.82058 D49 2.98045 -0.00002 0.00000 -0.14618 -0.14667 2.83378 D50 -1.19584 -0.00002 0.00000 -0.13663 -0.13736 -1.33319 D51 0.53554 0.00000 0.00000 -0.16116 -0.16172 0.37383 D52 2.55211 -0.00001 0.00000 -0.16548 -0.16509 2.38702 D53 -1.62417 -0.00001 0.00000 -0.15593 -0.15578 -1.77995 D54 -1.01381 0.00006 0.00000 -0.10037 -0.10059 -1.11440 D55 0.93438 0.00003 0.00000 -0.08615 -0.08641 0.84797 D56 -3.13755 0.00009 0.00000 -0.09125 -0.09192 3.05371 D57 -1.18937 0.00006 0.00000 -0.07703 -0.07773 -1.26710 D58 1.09687 0.00009 0.00000 -0.08515 -0.08665 1.01023 D59 3.04506 0.00006 0.00000 -0.07093 -0.07246 2.97260 D60 0.00161 0.00000 0.00000 0.21138 0.21065 0.21226 D61 2.16245 -0.00001 0.00000 0.22950 0.22431 2.38675 D62 -2.08983 0.00000 0.00000 0.23088 0.22941 -1.86041 D63 -2.15956 0.00002 0.00000 0.21909 0.22053 -1.93903 D64 0.00128 0.00001 0.00000 0.23721 0.23419 0.23547 D65 2.03219 0.00002 0.00000 0.23859 0.23930 2.27148 D66 2.09241 0.00001 0.00000 0.22591 0.22624 2.31865 D67 -2.02994 0.00000 0.00000 0.24403 0.23990 -1.79004 D68 0.00097 0.00001 0.00000 0.24541 0.24501 0.24598 D69 0.59579 -0.00002 0.00000 0.16218 0.15554 0.75133 D70 -1.59970 0.00001 0.00000 0.15203 0.15092 -1.44878 D71 2.62390 -0.00001 0.00000 0.15264 0.14757 2.77147 D72 -0.40916 0.00001 0.00000 -0.10543 -0.09938 -0.50854 D73 0.34198 -0.00006 0.00000 -0.23810 -0.23709 0.10488 D74 1.94525 -0.00002 0.00000 -0.00628 -0.00747 1.93777 D75 -0.00855 0.00001 0.00000 -0.01014 -0.01004 -0.01859 D76 -2.69338 0.00004 0.00000 -0.01640 -0.01668 -2.71006 D77 -1.20666 -0.00002 0.00000 -0.00505 -0.00597 -1.21263 D78 3.12273 0.00002 0.00000 -0.00891 -0.00854 3.11419 D79 0.43790 0.00005 0.00000 -0.01517 -0.01518 0.42272 D80 0.01181 -0.00002 0.00000 -0.00324 -0.00375 0.00806 D81 -3.12161 -0.00003 0.00000 -0.00426 -0.00498 -3.12659 D82 0.01112 -0.00003 0.00000 0.11475 0.11508 0.12620 D83 -1.85651 0.00000 0.00000 0.06158 0.06001 -1.79650 D84 1.78361 0.00000 0.00000 0.07599 0.07402 1.85762 D85 1.86960 -0.00004 0.00000 0.07173 0.07393 1.94354 D86 0.00197 0.00000 0.00000 0.01856 0.01887 0.02084 D87 -2.64110 -0.00001 0.00000 0.03296 0.03287 -2.60822 D88 -1.76168 -0.00006 0.00000 0.08606 0.09024 -1.67144 D89 2.65387 -0.00003 0.00000 0.03289 0.03518 2.68905 D90 0.01081 -0.00003 0.00000 0.04729 0.04918 0.05999 D91 -2.42776 0.00000 0.00000 0.16866 0.17081 -2.25695 D92 1.26346 0.00003 0.00000 0.15602 0.15682 1.42028 D93 -1.95128 0.00004 0.00000 -0.01863 -0.01651 -1.96779 D94 1.20131 0.00002 0.00000 -0.02104 -0.01932 1.18198 D95 0.00522 -0.00001 0.00000 -0.02124 -0.02184 -0.01662 D96 -3.12538 -0.00003 0.00000 -0.02365 -0.02466 3.13315 D97 2.68223 -0.00001 0.00000 -0.02803 -0.02755 2.65468 D98 -0.44837 -0.00003 0.00000 -0.03044 -0.03036 -0.47873 D99 -0.01058 0.00002 0.00000 0.01483 0.01551 0.00493 D100 3.12231 0.00003 0.00000 0.01674 0.01774 3.14005 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.422988 0.001800 NO RMS Displacement 0.090559 0.001200 NO Predicted change in Energy=-7.839684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093733 -1.518240 -0.077073 2 6 0 -1.816777 -1.776027 0.416033 3 6 0 -2.718487 0.777633 0.489052 4 6 0 -3.569017 -0.206518 -0.010368 5 1 0 -3.656760 -2.287735 -0.626295 6 1 0 -4.530488 0.065086 -0.470851 7 1 0 -2.995032 1.840089 0.386118 8 1 0 -1.329272 -2.743244 0.213327 9 6 0 -1.717188 0.460983 1.547513 10 1 0 -0.797198 1.088511 1.399569 11 1 0 -2.147364 0.767366 2.541429 12 6 0 -1.339708 -1.012505 1.598289 13 1 0 -0.230863 -1.136828 1.723661 14 1 0 -1.816259 -1.479962 2.506700 15 6 0 -1.189074 -1.355979 -2.262922 16 6 0 -0.720327 -0.619180 -1.058488 17 6 0 -1.275342 0.671411 -1.119164 18 6 0 -2.114366 0.725366 -2.349858 19 8 0 -2.033655 -0.513636 -3.014394 20 1 0 0.211870 -0.885114 -0.555467 21 1 0 -0.834170 1.590786 -0.723021 22 8 0 -1.002384 -2.467584 -2.716607 23 8 0 -2.810282 1.572600 -2.874958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392920 0.000000 3 C 2.394231 2.709168 0.000000 4 C 1.396768 2.390716 1.393332 0.000000 5 H 1.100348 2.175737 3.394235 2.172217 0.000000 6 H 2.173993 3.397130 2.170826 1.100109 2.514623 7 H 3.391558 3.803351 1.102672 2.162235 4.301371 8 H 2.167554 1.101935 3.795065 3.391383 2.515881 9 C 2.907144 2.508861 1.491042 2.510343 4.005351 10 H 3.774877 3.195694 2.148729 3.368680 4.866236 11 H 3.602245 3.330982 2.130385 3.079158 4.652568 12 C 2.477743 1.486031 2.517147 2.864823 3.455968 13 H 3.403548 2.152577 3.373083 3.874997 4.310875 14 H 2.882584 2.111526 3.159375 3.321062 3.722311 15 C 2.903788 2.783388 3.803257 3.472663 3.104220 16 C 2.721129 2.171339 2.887665 3.063312 3.404923 17 C 3.031019 2.939377 2.163402 2.694649 3.830224 18 C 3.340431 3.741081 2.902948 2.908201 3.798476 19 O 3.280373 3.661762 3.796117 3.387599 3.388939 20 H 3.399518 2.419287 3.527427 3.879785 4.115660 21 H 3.897297 3.687600 2.383483 3.349263 4.797842 22 O 3.498876 3.309823 4.873673 4.361623 3.383409 23 O 4.178732 4.799060 3.457884 3.456416 4.546998 6 7 8 9 10 6 H 0.000000 7 H 2.498530 0.000000 8 H 4.313074 4.879709 0.000000 9 C 3.484995 2.209900 3.492507 0.000000 10 H 4.299223 2.534251 4.046309 1.123414 0.000000 11 H 3.904652 2.552380 4.291121 1.125518 1.797200 12 C 3.952672 3.513794 2.216684 1.521918 2.179007 13 H 4.974661 4.276878 2.463368 2.189335 2.319031 14 H 4.315092 4.112069 2.663193 2.167284 2.976789 15 C 4.049196 4.527002 2.841825 4.254371 4.420739 16 C 3.915464 3.648174 2.549505 2.991944 2.994021 17 C 3.374006 2.566908 3.665830 2.711213 2.597423 18 C 3.131179 3.082814 4.383783 3.926468 3.990615 19 O 3.610914 4.245909 3.985661 4.675578 4.855797 20 H 4.837355 4.312486 2.533538 3.155277 2.955601 21 H 4.006759 2.441653 4.461579 2.685424 2.181521 22 O 4.889310 5.670414 2.960973 5.222085 5.443419 23 O 3.318348 3.277239 5.509756 4.689221 4.749571 11 12 13 14 15 11 H 0.000000 12 C 2.170198 0.000000 13 H 2.822707 1.122814 0.000000 14 H 2.271853 1.127310 1.801213 0.000000 15 C 5.339354 3.879383 4.105975 4.812278 0.000000 16 C 4.113192 2.756229 2.871913 3.827869 1.487702 17 C 3.764249 3.197540 3.527366 4.250633 2.329364 18 C 4.891579 4.382711 4.858899 5.342143 2.279412 19 O 5.702724 4.691191 5.107601 5.609236 1.409812 20 H 4.229355 2.657497 2.335337 3.720755 2.258265 21 H 3.613743 3.524368 3.713504 4.563451 3.343751 22 O 6.278760 4.566111 4.699163 5.377800 1.215051 23 O 5.515896 5.371712 5.928043 6.266455 3.402863 16 17 18 19 20 16 C 0.000000 17 C 1.406182 0.000000 18 C 2.327828 1.490464 0.000000 19 O 2.358291 2.360355 1.408278 0.000000 20 H 1.092128 2.225381 3.350352 3.350627 0.000000 21 H 2.238179 1.093989 2.243758 3.334328 2.693019 22 O 2.499102 3.532651 3.400873 2.229374 2.940944 23 O 3.531483 2.500199 1.215662 2.230464 4.533629 21 22 23 21 H 0.000000 22 O 4.524715 0.000000 23 O 2.921674 4.429069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821692 -0.570228 1.474743 2 6 0 1.269533 -1.317817 0.388109 3 6 0 1.349839 1.383281 0.195210 4 6 0 0.892570 0.821892 1.385639 5 1 0 0.301749 -1.048923 2.318114 6 1 0 0.465439 1.456359 2.176367 7 1 0 1.246363 2.468535 0.029669 8 1 0 1.058762 -2.398056 0.334071 9 6 0 2.373480 0.688402 -0.636960 10 1 0 2.184945 0.898506 -1.724328 11 1 0 3.379524 1.135357 -0.402659 12 6 0 2.425299 -0.813795 -0.398310 13 1 0 2.510568 -1.370033 -1.369927 14 1 0 3.355579 -1.057749 0.189818 15 6 0 -1.435110 -1.167964 -0.251971 16 6 0 -0.256597 -0.685262 -1.020973 17 6 0 -0.309820 0.719910 -1.023716 18 6 0 -1.508910 1.110138 -0.229118 19 8 0 -2.163227 -0.054932 0.215548 20 1 0 0.214070 -1.303102 -1.788754 21 1 0 0.060155 1.385437 -1.809211 22 8 0 -1.883989 -2.259513 0.036781 23 8 0 -2.016410 2.167237 0.091537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616092 0.8551195 0.6504848 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 468.6558830894 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.015685 -0.001416 -0.005407 Ang= 1.91 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) = -0.505005528545E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 6 -0.000747474 -0.001671751 0.000815446 2 6 -0.001214560 -0.002503947 -0.003021035 3 6 -0.001897325 0.000567340 -0.000704699 4 6 0.000150363 0.001798363 0.001996543 5 1 0.000457937 0.000150470 -0.000649491 6 1 0.000326649 0.000015467 -0.001178466 7 1 0.000172376 -0.000015021 0.000273789 8 1 -0.000182990 -0.000406966 0.000651033 9 6 0.000769059 0.000644728 0.000401208 10 1 0.000119133 -0.000130692 0.000467267 11 1 -0.000663535 -0.000505334 -0.000252512 12 6 0.001902277 0.000527064 0.002233080 13 1 -0.000631455 0.001713204 -0.000652911 14 1 0.000485938 -0.000013800 0.000249696 15 6 -0.001689172 0.010010339 0.003658866 16 6 0.001290238 0.000340827 -0.000090903 17 6 0.000650733 0.001671285 -0.000080115 18 6 0.004377009 -0.006464282 0.004334264 19 8 -0.000277443 -0.000022406 -0.000070029 20 1 -0.000022943 -0.001208006 0.000135956 21 1 0.000110492 -0.000569766 0.000202721 22 8 0.002219403 -0.011505398 -0.004146398 23 8 -0.005704709 0.007578283 -0.004573310 ------------------------------------------------------------------- Cartesian Forces: Max 0.011505398 RMS 0.002742735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012415082 RMS 0.001261832 Search for a saddle point. Step number 47 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 24 46 47 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06377 0.00078 0.00168 0.00742 0.00787 Eigenvalues --- 0.00847 0.00934 0.01114 0.01212 0.01363 Eigenvalues --- 0.01616 0.01801 0.01973 0.02183 0.02297 Eigenvalues --- 0.02715 0.02980 0.03081 0.03145 0.03349 Eigenvalues --- 0.03453 0.03651 0.03691 0.03998 0.04515 Eigenvalues --- 0.04654 0.05127 0.05258 0.05582 0.06779 Eigenvalues --- 0.07105 0.07615 0.09960 0.10400 0.10828 Eigenvalues --- 0.11685 0.12504 0.14110 0.14739 0.20667 Eigenvalues --- 0.25561 0.27328 0.28794 0.30469 0.31213 Eigenvalues --- 0.31595 0.31879 0.32225 0.32337 0.32535 Eigenvalues --- 0.32770 0.34158 0.36340 0.37105 0.39421 Eigenvalues --- 0.43162 0.47867 0.48786 0.55225 0.58594 Eigenvalues --- 0.76114 1.03329 1.13165 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51257 0.49381 0.19548 0.18363 -0.16665 D87 D98 D97 R23 D89 1 -0.16059 0.15300 0.15021 -0.14620 0.14495 RFO step: Lambda0=1.382299908D-05 Lambda=-1.23062951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04139588 RMS(Int)= 0.00144602 Iteration 2 RMS(Cart)= 0.00157969 RMS(Int)= 0.00051531 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00051531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00025 0.00000 0.00059 0.00055 2.63279 R2 2.63951 0.00197 0.00000 0.00080 0.00112 2.64063 R3 2.07936 -0.00002 0.00000 0.00032 0.00032 2.07967 R4 2.08235 0.00016 0.00000 0.00036 0.00036 2.08272 R5 2.80819 0.00253 0.00000 0.01155 0.01052 2.81872 R6 4.10324 0.00037 0.00000 -0.00903 -0.00911 4.09413 R7 4.57179 0.00017 0.00000 -0.01475 -0.01513 4.55666 R8 2.63302 -0.00033 0.00000 -0.00150 -0.00116 2.63186 R9 2.08375 -0.00008 0.00000 -0.00035 -0.00035 2.08340 R10 2.81766 0.00083 0.00000 0.00077 0.00091 2.81857 R11 4.08824 0.00035 0.00000 -0.01157 -0.01181 4.07643 R12 4.50413 0.00018 0.00000 0.01168 0.01178 4.51591 R13 2.07890 0.00021 0.00000 0.00128 0.00128 2.08018 R14 2.12295 -0.00004 0.00000 -0.00095 -0.00095 2.12199 R15 2.12692 -0.00011 0.00000 0.00014 0.00014 2.12706 R16 2.87601 0.00031 0.00000 0.00121 0.00121 2.87722 R17 2.12181 -0.00070 0.00000 -0.00330 -0.00256 2.11925 R18 2.13031 0.00000 0.00000 -0.00149 -0.00149 2.12881 R19 4.41315 0.00034 0.00000 -0.11166 -0.11099 4.30216 R20 2.81135 0.00063 0.00000 0.00071 0.00072 2.81207 R21 2.66416 0.00103 0.00000 -0.00122 -0.00110 2.66305 R22 2.29611 0.01242 0.00000 0.01213 0.01213 2.30825 R23 2.65730 0.00138 0.00000 0.00625 0.00581 2.66311 R24 2.06382 0.00009 0.00000 0.00095 0.00088 2.06470 R25 2.81657 0.00080 0.00000 -0.00065 -0.00072 2.81585 R26 2.06734 -0.00028 0.00000 -0.00130 -0.00133 2.06601 R27 2.66126 0.00103 0.00000 0.00054 0.00060 2.66186 R28 2.29727 0.01052 0.00000 0.01050 0.01050 2.30777 A1 2.05877 -0.00042 0.00000 0.00292 0.00216 2.06093 A2 2.11339 0.00001 0.00000 -0.00468 -0.00436 2.10903 A3 2.10188 0.00036 0.00000 -0.00099 -0.00073 2.10115 A4 2.09775 0.00024 0.00000 0.00104 0.00108 2.09883 A5 2.07243 -0.00012 0.00000 0.00687 0.00715 2.07959 A6 1.69504 0.00006 0.00000 0.00004 0.00047 1.69551 A7 2.16327 0.00007 0.00000 0.00235 0.00227 2.16553 A8 2.04351 -0.00009 0.00000 -0.00889 -0.00911 2.03441 A9 1.69040 0.00028 0.00000 0.01472 0.01488 1.70529 A10 1.44888 0.00011 0.00000 -0.00674 -0.00611 1.44278 A11 1.67540 -0.00044 0.00000 -0.01257 -0.01344 1.66195 A12 1.43141 -0.00031 0.00000 0.00337 0.00241 1.43382 A13 2.08750 0.00025 0.00000 0.00523 0.00513 2.09263 A14 2.11107 -0.00005 0.00000 -0.00919 -0.00940 2.10167 A15 1.67706 -0.00010 0.00000 0.00278 0.00330 1.68037 A16 2.14276 -0.00014 0.00000 0.00635 0.00621 2.14897 A17 2.02563 -0.00015 0.00000 -0.00123 -0.00091 2.02472 A18 1.71653 -0.00001 0.00000 0.00093 0.00098 1.71751 A19 1.39193 0.00015 0.00000 0.01541 0.01550 1.40742 A20 1.64016 -0.00004 0.00000 0.01027 0.00937 1.64953 A21 1.47318 -0.00020 0.00000 -0.00710 -0.00741 1.46578 A22 2.06318 0.00056 0.00000 0.00354 0.00316 2.06634 A23 2.10512 -0.00049 0.00000 -0.00658 -0.00644 2.09868 A24 2.10499 -0.00012 0.00000 0.00034 0.00040 2.10539 A25 1.91541 0.00007 0.00000 0.00243 0.00252 1.91793 A26 1.88852 -0.00015 0.00000 -0.00863 -0.00772 1.88080 A27 1.97780 0.00026 0.00000 0.00621 0.00455 1.98235 A28 1.85171 0.00017 0.00000 0.00544 0.00516 1.85687 A29 1.91994 -0.00023 0.00000 -0.00449 -0.00375 1.91619 A30 1.90592 -0.00011 0.00000 -0.00106 -0.00077 1.90515 A31 1.97282 -0.00001 0.00000 0.00734 0.00600 1.97882 A32 1.92728 -0.00002 0.00000 0.00006 -0.00096 1.92632 A33 1.86746 0.00010 0.00000 0.00246 0.00320 1.87066 A34 1.93464 -0.00005 0.00000 -0.01418 -0.01245 1.92219 A35 1.90023 -0.00011 0.00000 0.00121 0.00125 1.90147 A36 1.85624 0.00011 0.00000 0.00360 0.00344 1.85968 A37 1.63716 0.00025 0.00000 0.05595 0.05463 1.69179 A38 1.90116 -0.00043 0.00000 0.00137 0.00130 1.90246 A39 2.35601 -0.00047 0.00000 -0.00370 -0.00367 2.35234 A40 2.02599 0.00090 0.00000 0.00235 0.00238 2.02838 A41 1.69795 -0.00030 0.00000 0.01396 0.01447 1.71242 A42 1.89545 0.00017 0.00000 -0.00769 -0.00803 1.88742 A43 1.87052 0.00020 0.00000 -0.00154 -0.00156 1.86896 A44 2.11909 -0.00017 0.00000 -0.01013 -0.00936 2.10973 A45 2.18984 0.00007 0.00000 0.01048 0.00985 2.19968 A46 1.85072 -0.00001 0.00000 0.01575 0.01492 1.86564 A47 1.80958 -0.00019 0.00000 -0.03105 -0.03040 1.77918 A48 1.86611 0.00008 0.00000 -0.00089 -0.00066 1.86545 A49 2.20995 -0.00032 0.00000 -0.00932 -0.00923 2.20072 A50 2.08931 0.00034 0.00000 0.01039 0.01016 2.09947 A51 1.90236 -0.00043 0.00000 0.00115 0.00096 1.90332 A52 2.35201 -0.00002 0.00000 -0.00023 -0.00014 2.35188 A53 2.02878 0.00045 0.00000 -0.00094 -0.00085 2.02793 A54 1.88439 0.00057 0.00000 0.00005 0.00004 1.88443 A55 0.93904 0.00035 0.00000 0.01544 0.01501 0.95405 A56 1.89013 0.00002 0.00000 -0.02224 -0.02485 1.86528 D1 -2.93900 -0.00016 0.00000 -0.00875 -0.00909 -2.94809 D2 0.60563 -0.00023 0.00000 -0.00404 -0.00461 0.60101 D3 -1.15480 0.00027 0.00000 0.00898 0.00914 -1.14566 D4 -1.14429 0.00025 0.00000 -0.01569 -0.01517 -1.15946 D5 0.05826 -0.00052 0.00000 -0.03031 -0.03053 0.02774 D6 -2.68030 -0.00060 0.00000 -0.02560 -0.02605 -2.70635 D7 1.84246 -0.00009 0.00000 -0.01259 -0.01230 1.83016 D8 1.85297 -0.00011 0.00000 -0.03725 -0.03661 1.81636 D9 0.04926 -0.00015 0.00000 -0.02689 -0.02665 0.02262 D10 3.04108 -0.00050 0.00000 -0.04707 -0.04684 2.99425 D11 -2.94899 0.00024 0.00000 -0.00515 -0.00499 -2.95398 D12 0.04283 -0.00011 0.00000 -0.02534 -0.02519 0.01765 D13 -0.72019 0.00031 0.00000 0.07115 0.07132 -0.64887 D14 -2.89869 0.00040 0.00000 0.08433 0.08401 -2.81468 D15 1.37139 0.00022 0.00000 0.07867 0.07864 1.45003 D16 2.81202 0.00016 0.00000 0.07358 0.07346 2.88548 D17 0.63352 0.00025 0.00000 0.08676 0.08616 0.71968 D18 -1.37959 0.00008 0.00000 0.08109 0.08079 -1.29880 D19 1.05165 0.00010 0.00000 0.06540 0.06552 1.11717 D20 -1.12685 0.00019 0.00000 0.07858 0.07822 -1.04863 D21 -3.13996 0.00002 0.00000 0.07291 0.07285 -3.06711 D22 1.45246 0.00018 0.00000 0.07722 0.07687 1.52933 D23 -0.72603 0.00027 0.00000 0.09040 0.08956 -0.63647 D24 -2.73915 0.00010 0.00000 0.08473 0.08419 -2.65496 D25 -1.03853 -0.00017 0.00000 0.03556 0.03545 -1.00308 D26 0.89742 -0.00003 0.00000 0.03755 0.03746 0.93488 D27 1.08552 0.00015 0.00000 0.03989 0.04004 1.12557 D28 3.02147 0.00029 0.00000 0.04189 0.04206 3.06354 D29 -3.13335 0.00003 0.00000 0.03108 0.03074 -3.10262 D30 -1.19741 0.00017 0.00000 0.03307 0.03276 -1.16465 D31 2.46365 -0.00073 0.00000 -0.02441 -0.02561 2.43805 D32 -1.69216 -0.00034 0.00000 -0.02730 -0.02803 -1.72019 D33 0.37974 -0.00039 0.00000 -0.03568 -0.03658 0.34316 D34 2.95040 0.00002 0.00000 0.00801 0.00807 2.95847 D35 -0.04144 0.00040 0.00000 0.02880 0.02895 -0.01248 D36 -0.56758 0.00015 0.00000 -0.00813 -0.00759 -0.57518 D37 2.72377 0.00054 0.00000 0.01267 0.01329 2.73706 D38 1.14899 0.00003 0.00000 0.00395 0.00362 1.15261 D39 -1.84284 0.00041 0.00000 0.02475 0.02450 -1.81834 D40 1.25689 -0.00027 0.00000 -0.02079 -0.02100 1.23589 D41 -1.73494 0.00011 0.00000 0.00001 -0.00012 -1.73506 D42 2.55780 -0.00017 0.00000 0.07295 0.07250 2.63031 D43 -1.71219 -0.00002 0.00000 0.07594 0.07570 -1.63648 D44 0.40403 -0.00010 0.00000 0.07254 0.07222 0.47625 D45 -0.94750 0.00004 0.00000 0.05877 0.05876 -0.88874 D46 1.06569 0.00019 0.00000 0.06176 0.06196 1.12765 D47 -3.10128 0.00011 0.00000 0.05836 0.05848 -3.04280 D48 0.82058 -0.00001 0.00000 0.06488 0.06452 0.88511 D49 2.83378 0.00014 0.00000 0.06787 0.06772 2.90150 D50 -1.33319 0.00005 0.00000 0.06447 0.06424 -1.26895 D51 0.37383 0.00014 0.00000 0.07279 0.07265 0.44648 D52 2.38702 0.00029 0.00000 0.07578 0.07585 2.46287 D53 -1.77995 0.00021 0.00000 0.07238 0.07237 -1.70758 D54 -1.11440 0.00017 0.00000 0.04307 0.04299 -1.07141 D55 0.84797 0.00018 0.00000 0.03532 0.03519 0.88316 D56 3.05371 -0.00007 0.00000 0.03682 0.03668 3.09039 D57 -1.26710 -0.00005 0.00000 0.02907 0.02888 -1.23821 D58 1.01023 0.00010 0.00000 0.03587 0.03555 1.04577 D59 2.97260 0.00011 0.00000 0.02813 0.02775 3.00035 D60 0.21226 -0.00021 0.00000 -0.09737 -0.09756 0.11469 D61 2.38675 -0.00028 0.00000 -0.10280 -0.10401 2.28274 D62 -1.86041 -0.00025 0.00000 -0.10584 -0.10621 -1.96663 D63 -1.93903 -0.00031 0.00000 -0.10160 -0.10129 -2.04032 D64 0.23547 -0.00038 0.00000 -0.10703 -0.10773 0.12773 D65 2.27148 -0.00034 0.00000 -0.11007 -0.10994 2.16155 D66 2.31865 -0.00031 0.00000 -0.10500 -0.10494 2.21371 D67 -1.79004 -0.00038 0.00000 -0.11043 -0.11138 -1.90142 D68 0.24598 -0.00035 0.00000 -0.11347 -0.11359 0.13239 D69 0.75133 -0.00035 0.00000 -0.07058 -0.07206 0.67926 D70 -1.44878 -0.00028 0.00000 -0.06969 -0.07002 -1.51880 D71 2.77147 -0.00018 0.00000 -0.06564 -0.06685 2.70462 D72 -0.50854 -0.00013 0.00000 0.04434 0.04559 -0.46295 D73 0.10488 0.00062 0.00000 0.11203 0.11203 0.21692 D74 1.93777 0.00003 0.00000 -0.00250 -0.00266 1.93512 D75 -0.01859 -0.00009 0.00000 0.00082 0.00084 -0.01776 D76 -2.71006 -0.00031 0.00000 -0.00009 -0.00012 -2.71018 D77 -1.21263 0.00017 0.00000 -0.00027 -0.00039 -1.21302 D78 3.11419 0.00005 0.00000 0.00306 0.00310 3.11729 D79 0.42272 -0.00017 0.00000 0.00215 0.00214 0.42486 D80 0.00806 0.00005 0.00000 0.00542 0.00534 0.01340 D81 -3.12659 -0.00005 0.00000 0.00369 0.00358 -3.12301 D82 0.12620 0.00010 0.00000 -0.04691 -0.04689 0.07931 D83 -1.79650 0.00028 0.00000 -0.01836 -0.01872 -1.81522 D84 1.85762 -0.00005 0.00000 -0.02240 -0.02287 1.83476 D85 1.94354 -0.00009 0.00000 -0.03490 -0.03446 1.90908 D86 0.02084 0.00009 0.00000 -0.00635 -0.00629 0.01455 D87 -2.60822 -0.00023 0.00000 -0.01039 -0.01043 -2.61866 D88 -1.67144 0.00008 0.00000 -0.04093 -0.04001 -1.71144 D89 2.68905 0.00026 0.00000 -0.01237 -0.01184 2.67721 D90 0.05999 -0.00007 0.00000 -0.01642 -0.01598 0.04400 D91 -2.25695 -0.00034 0.00000 -0.07768 -0.07726 -2.33422 D92 1.42028 -0.00063 0.00000 -0.07408 -0.07394 1.34634 D93 -1.96779 0.00000 0.00000 0.00587 0.00622 -1.96157 D94 1.18198 0.00017 0.00000 0.00940 0.00967 1.19166 D95 -0.01662 -0.00006 0.00000 0.00988 0.00978 -0.00685 D96 3.13315 0.00011 0.00000 0.01341 0.01323 -3.13681 D97 2.65468 0.00002 0.00000 0.00700 0.00710 2.66178 D98 -0.47873 0.00019 0.00000 0.01052 0.01055 -0.46818 D99 0.00493 0.00001 0.00000 -0.00934 -0.00924 -0.00430 D100 3.14005 -0.00013 0.00000 -0.01213 -0.01197 3.12808 Item Value Threshold Converged? Maximum Force 0.012415 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.191973 0.001800 NO RMS Displacement 0.041167 0.001200 NO Predicted change in Energy=-8.100945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092030 -1.526983 -0.064973 2 6 0 -1.813323 -1.778650 0.427582 3 6 0 -2.722548 0.779892 0.468811 4 6 0 -3.563453 -0.212011 -0.029865 5 1 0 -3.650231 -2.304143 -0.608633 6 1 0 -4.506360 0.052583 -0.532501 7 1 0 -2.994717 1.841694 0.350592 8 1 0 -1.333960 -2.755857 0.254487 9 6 0 -1.754231 0.470537 1.560278 10 1 0 -0.855706 1.138537 1.474505 11 1 0 -2.247414 0.725701 2.539369 12 6 0 -1.312703 -0.986334 1.587963 13 1 0 -0.194799 -1.049761 1.650767 14 1 0 -1.714671 -1.472677 2.521205 15 6 0 -1.224852 -1.361157 -2.273851 16 6 0 -0.722288 -0.651168 -1.066485 17 6 0 -1.251338 0.654483 -1.103808 18 6 0 -2.098592 0.743294 -2.326354 19 8 0 -2.060226 -0.491501 -3.003077 20 1 0 0.212099 -0.952565 -0.587069 21 1 0 -0.781579 1.551739 -0.692072 22 8 0 -1.068191 -2.478165 -2.742618 23 8 0 -2.774760 1.619791 -2.842029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393211 0.000000 3 C 2.396479 2.715608 0.000000 4 C 1.397363 2.393026 1.392720 0.000000 5 H 1.100515 2.173504 3.395991 2.172446 0.000000 6 H 2.171161 3.395236 2.171080 1.100785 2.508568 7 H 3.395607 3.809004 1.102486 2.164696 4.305552 8 H 2.168639 1.102127 3.804685 3.394503 2.512794 9 C 2.901935 2.518995 1.491523 2.503540 3.999730 10 H 3.804751 3.243926 2.150615 3.379201 4.899070 11 H 3.545498 3.304520 2.125065 3.035165 4.588875 12 C 2.488072 1.491600 2.521849 2.877989 3.467809 13 H 3.400801 2.155709 3.336789 3.856705 4.314901 14 H 2.930594 2.118162 3.209705 3.393410 3.772747 15 C 2.897066 2.796129 3.788057 3.438760 3.089440 16 C 2.717674 2.166520 2.899328 3.056086 3.393348 17 C 3.037452 2.929354 2.157155 2.692590 3.841010 18 C 3.354835 3.745095 2.864194 2.886570 3.826882 19 O 3.281661 3.672483 3.756211 3.343322 3.398110 20 H 3.394084 2.411279 3.567694 3.887633 4.092044 21 H 3.899995 3.661914 2.389719 3.359785 4.806658 22 O 3.488617 3.330872 4.864679 4.326756 3.354267 23 O 4.208905 4.812911 3.416111 3.447579 4.599105 6 7 8 9 10 6 H 0.000000 7 H 2.503165 0.000000 8 H 4.309386 4.889256 0.000000 9 C 3.482617 2.209575 3.505900 0.000000 10 H 4.305188 2.516541 4.108950 1.122911 0.000000 11 H 3.871990 2.568005 4.263370 1.125592 1.800339 12 C 3.971796 3.515395 2.215812 1.522559 2.176418 13 H 4.956953 4.229717 2.481541 2.179752 2.292709 14 H 4.409656 4.163548 2.632395 2.168184 2.941401 15 C 3.974829 4.503152 2.889565 4.282043 4.520499 16 C 3.885821 3.658743 2.559067 3.036942 3.110864 17 C 3.359144 2.562054 3.671812 2.717369 2.653023 18 C 3.080964 3.029119 4.414686 3.911379 4.018396 19 O 3.518999 4.190963 4.033174 4.673689 4.914940 20 H 4.824641 4.355544 2.519995 3.240798 3.124580 21 H 4.018324 2.463575 4.444827 2.681069 2.206873 22 O 4.807318 5.651604 3.021652 5.261217 5.559659 23 O 3.284586 3.207873 5.550731 4.662894 4.748351 11 12 13 14 15 11 H 0.000000 12 C 2.170235 0.000000 13 H 2.855714 1.121461 0.000000 14 H 2.262081 1.126520 1.801813 0.000000 15 C 5.344876 3.880956 4.069472 4.821299 0.000000 16 C 4.150176 2.739895 2.796530 3.811984 1.488082 17 C 3.777562 3.153043 3.407110 4.228499 2.330774 18 C 4.868030 4.350990 4.759933 5.343851 2.279230 19 O 5.677617 4.677746 5.044773 5.621371 1.409228 20 H 4.317452 2.656487 2.276603 3.693822 2.253222 21 H 3.643243 3.452893 3.549790 4.510311 3.344171 22 O 6.289253 4.586860 4.701594 5.397849 1.221471 23 O 5.480596 5.343625 5.828201 6.281037 3.407505 16 17 18 19 20 16 C 0.000000 17 C 1.409259 0.000000 18 C 2.329378 1.490082 0.000000 19 O 2.359229 2.361103 1.408597 0.000000 20 H 1.092593 2.234115 3.352662 3.348603 0.000000 21 H 2.235286 1.093283 2.249218 3.339239 2.696287 22 O 2.503395 3.540159 3.407755 2.235800 2.934790 23 O 3.538708 2.504805 1.221218 2.234737 4.541276 21 22 23 21 H 0.000000 22 O 4.530675 0.000000 23 O 2.932527 4.440214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824157 -0.617783 1.464331 2 6 0 1.274370 -1.337729 0.359784 3 6 0 1.330266 1.374296 0.232020 4 6 0 0.866936 0.777534 1.402008 5 1 0 0.304847 -1.122338 2.293110 6 1 0 0.395101 1.382540 2.191354 7 1 0 1.214625 2.460975 0.086315 8 1 0 1.091260 -2.422405 0.291731 9 6 0 2.389995 0.714125 -0.583938 10 1 0 2.269332 0.993345 -1.664866 11 1 0 3.383701 1.129975 -0.257481 12 6 0 2.411899 -0.801686 -0.442436 13 1 0 2.436907 -1.283561 -1.454783 14 1 0 3.361408 -1.106437 0.081595 15 6 0 -1.448189 -1.154863 -0.250598 16 6 0 -0.263245 -0.696096 -1.025082 17 6 0 -0.290827 0.712889 -1.028105 18 6 0 -1.484279 1.124036 -0.236288 19 8 0 -2.154015 -0.028814 0.218174 20 1 0 0.185910 -1.331787 -1.791840 21 1 0 0.098891 1.362987 -1.815990 22 8 0 -1.914884 -2.244862 0.042812 23 8 0 -1.982161 2.194723 0.075348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577679 0.8585883 0.6512605 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 468.6597832053 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006123 0.001519 0.003164 Ang= -0.81 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) = -0.512593391544E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028960 0.000145136 -0.000025859 2 6 0.000581363 0.000817366 0.000832786 3 6 0.000584545 0.000110630 0.000188299 4 6 -0.000623314 -0.000582168 -0.000191460 5 1 0.000002249 0.000058549 -0.000069128 6 1 0.000021243 0.000043598 -0.000036321 7 1 0.000014726 -0.000018635 -0.000107251 8 1 -0.000164719 -0.000001112 0.000120227 9 6 -0.000043233 0.000240430 -0.000203678 10 1 -0.000124809 0.000225784 0.000264720 11 1 -0.000202939 -0.000203653 -0.000021914 12 6 -0.000536007 -0.000531480 -0.000579456 13 1 0.000189702 0.000241269 -0.000365070 14 1 0.000334361 -0.000168033 0.000048338 15 6 0.000085706 -0.001415386 -0.000545106 16 6 -0.000442493 -0.000011995 -0.000123698 17 6 0.000535812 -0.000544128 0.000237104 18 6 -0.000762636 0.001202085 -0.000630073 19 8 0.000037605 -0.000039371 0.000000941 20 1 -0.000048642 -0.000114010 -0.000041497 21 1 -0.000080251 0.000032368 -0.000021322 22 8 -0.000229318 0.001586198 0.000599152 23 8 0.000900007 -0.001073443 0.000670265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586198 RMS 0.000473756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709892 RMS 0.000200703 Search for a saddle point. Step number 48 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 25 29 30 33 34 37 42 47 48 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06424 0.00086 0.00277 0.00741 0.00789 Eigenvalues --- 0.00857 0.00966 0.01107 0.01219 0.01344 Eigenvalues --- 0.01627 0.01816 0.01964 0.02185 0.02304 Eigenvalues --- 0.02717 0.02993 0.03083 0.03153 0.03350 Eigenvalues --- 0.03457 0.03654 0.03696 0.04010 0.04544 Eigenvalues --- 0.04657 0.05129 0.05267 0.05600 0.06779 Eigenvalues --- 0.07128 0.07621 0.10037 0.10448 0.10875 Eigenvalues --- 0.11698 0.12561 0.14133 0.14746 0.20710 Eigenvalues --- 0.25662 0.27469 0.28867 0.30499 0.31227 Eigenvalues --- 0.31604 0.31882 0.32225 0.32343 0.32539 Eigenvalues --- 0.32784 0.34201 0.36406 0.37138 0.39466 Eigenvalues --- 0.43184 0.47960 0.48849 0.55225 0.58676 Eigenvalues --- 0.76153 1.03717 1.13172 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51408 0.49259 0.19548 0.18270 -0.16784 D87 D98 D97 R23 D89 1 -0.16220 0.15440 0.15254 -0.14717 0.14505 RFO step: Lambda0=1.901040811D-07 Lambda=-4.27709197D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04459116 RMS(Int)= 0.00141084 Iteration 2 RMS(Cart)= 0.00160333 RMS(Int)= 0.00044989 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00044988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00017 0.00000 0.00116 0.00116 2.63395 R2 2.64063 -0.00031 0.00000 -0.00116 -0.00082 2.63981 R3 2.07967 -0.00001 0.00000 0.00034 0.00034 2.08001 R4 2.08272 -0.00009 0.00000 0.00030 0.00030 2.08302 R5 2.81872 -0.00067 0.00000 -0.00636 -0.00722 2.81149 R6 4.09413 -0.00001 0.00000 -0.00465 -0.00497 4.08916 R7 4.55666 -0.00007 0.00000 -0.01501 -0.01523 4.54142 R8 2.63186 0.00046 0.00000 0.00324 0.00355 2.63541 R9 2.08340 -0.00001 0.00000 -0.00018 -0.00018 2.08322 R10 2.81857 -0.00026 0.00000 -0.00394 -0.00373 2.81484 R11 4.07643 -0.00003 0.00000 0.01083 0.01067 4.08710 R12 4.51591 0.00005 0.00000 0.02102 0.02109 4.53700 R13 2.08018 0.00001 0.00000 -0.00063 -0.00063 2.07955 R14 2.12199 0.00001 0.00000 -0.00070 -0.00070 2.12129 R15 2.12706 0.00002 0.00000 0.00105 0.00105 2.12811 R16 2.87722 0.00013 0.00000 0.00178 0.00170 2.87892 R17 2.11925 0.00011 0.00000 0.00196 0.00254 2.12179 R18 2.12881 -0.00001 0.00000 -0.00049 -0.00049 2.12833 R19 4.30216 -0.00023 0.00000 -0.07009 -0.06957 4.23258 R20 2.81207 -0.00004 0.00000 0.00201 0.00200 2.81406 R21 2.66305 -0.00009 0.00000 -0.00016 -0.00006 2.66299 R22 2.30825 -0.00171 0.00000 -0.00438 -0.00438 2.30387 R23 2.66311 -0.00039 0.00000 -0.00307 -0.00343 2.65968 R24 2.06470 -0.00009 0.00000 0.00028 0.00029 2.06499 R25 2.81585 -0.00010 0.00000 -0.00068 -0.00073 2.81512 R26 2.06601 0.00000 0.00000 -0.00050 -0.00039 2.06562 R27 2.66186 -0.00006 0.00000 0.00077 0.00085 2.66271 R28 2.30777 -0.00155 0.00000 -0.00384 -0.00384 2.30392 A1 2.06093 0.00012 0.00000 0.00396 0.00328 2.06421 A2 2.10903 -0.00002 0.00000 -0.00176 -0.00141 2.10762 A3 2.10115 -0.00011 0.00000 -0.00278 -0.00247 2.09868 A4 2.09883 -0.00011 0.00000 -0.00918 -0.00922 2.08961 A5 2.07959 0.00009 0.00000 0.01273 0.01301 2.09260 A6 1.69551 -0.00004 0.00000 -0.00906 -0.00873 1.68678 A7 2.16553 -0.00005 0.00000 -0.00808 -0.00848 2.15705 A8 2.03441 0.00001 0.00000 -0.00069 -0.00085 2.03356 A9 1.70529 0.00000 0.00000 0.00561 0.00583 1.71112 A10 1.44278 0.00000 0.00000 -0.01187 -0.01139 1.43139 A11 1.66195 0.00006 0.00000 -0.00332 -0.00411 1.65785 A12 1.43382 0.00008 0.00000 0.01302 0.01229 1.44611 A13 2.09263 -0.00004 0.00000 -0.00186 -0.00185 2.09078 A14 2.10167 0.00006 0.00000 -0.00391 -0.00407 2.09760 A15 1.68037 0.00005 0.00000 0.00648 0.00676 1.68713 A16 2.14897 0.00004 0.00000 0.00775 0.00751 2.15648 A17 2.02472 -0.00003 0.00000 0.00342 0.00366 2.02838 A18 1.71751 0.00002 0.00000 -0.00622 -0.00609 1.71142 A19 1.40742 0.00001 0.00000 0.01192 0.01213 1.41956 A20 1.64953 -0.00004 0.00000 0.00574 0.00504 1.65458 A21 1.46578 -0.00004 0.00000 -0.01192 -0.01212 1.45366 A22 2.06634 -0.00026 0.00000 -0.00581 -0.00619 2.06015 A23 2.09868 0.00017 0.00000 0.00398 0.00416 2.10284 A24 2.10539 0.00009 0.00000 0.00202 0.00219 2.10759 A25 1.91793 -0.00003 0.00000 0.00136 0.00157 1.91950 A26 1.88080 0.00000 0.00000 -0.00402 -0.00335 1.87745 A27 1.98235 -0.00003 0.00000 0.00109 -0.00041 1.98194 A28 1.85687 -0.00002 0.00000 0.00048 0.00024 1.85710 A29 1.91619 0.00007 0.00000 0.00332 0.00388 1.92007 A30 1.90515 0.00001 0.00000 -0.00246 -0.00210 1.90305 A31 1.97882 0.00001 0.00000 0.00371 0.00246 1.98128 A32 1.92632 0.00005 0.00000 -0.00379 -0.00453 1.92179 A33 1.87066 -0.00004 0.00000 0.00385 0.00444 1.87510 A34 1.92219 -0.00005 0.00000 -0.00404 -0.00270 1.91949 A35 1.90147 0.00007 0.00000 0.00350 0.00370 1.90518 A36 1.85968 -0.00004 0.00000 -0.00331 -0.00345 1.85623 A37 1.69179 0.00000 0.00000 0.04457 0.04323 1.73502 A38 1.90246 0.00002 0.00000 0.00003 -0.00006 1.90240 A39 2.35234 0.00005 0.00000 -0.00003 0.00000 2.35234 A40 2.02838 -0.00007 0.00000 -0.00005 -0.00001 2.02836 A41 1.71242 0.00008 0.00000 0.02730 0.02792 1.74034 A42 1.88742 -0.00001 0.00000 -0.00459 -0.00549 1.88194 A43 1.86896 0.00001 0.00000 -0.00103 -0.00100 1.86796 A44 2.10973 0.00001 0.00000 -0.00291 -0.00259 2.10715 A45 2.19968 -0.00004 0.00000 -0.00296 -0.00330 2.19639 A46 1.86564 0.00004 0.00000 0.00801 0.00683 1.87247 A47 1.77918 -0.00010 0.00000 -0.02806 -0.02728 1.75190 A48 1.86545 0.00005 0.00000 0.00229 0.00241 1.86785 A49 2.20072 0.00008 0.00000 0.00537 0.00562 2.20634 A50 2.09947 -0.00013 0.00000 -0.00207 -0.00241 2.09706 A51 1.90332 0.00002 0.00000 -0.00110 -0.00124 1.90209 A52 2.35188 -0.00006 0.00000 -0.00116 -0.00109 2.35079 A53 2.02793 0.00005 0.00000 0.00226 0.00234 2.03027 A54 1.88443 -0.00010 0.00000 -0.00004 -0.00004 1.88439 A55 0.95405 -0.00008 0.00000 0.00688 0.00651 0.96056 A56 1.86528 -0.00003 0.00000 -0.02867 -0.03086 1.83441 D1 -2.94809 0.00003 0.00000 -0.00354 -0.00370 -2.95179 D2 0.60101 0.00006 0.00000 -0.01134 -0.01175 0.58926 D3 -1.14566 -0.00002 0.00000 -0.00502 -0.00462 -1.15028 D4 -1.15946 -0.00009 0.00000 -0.03398 -0.03329 -1.19275 D5 0.02774 0.00000 0.00000 -0.00771 -0.00795 0.01979 D6 -2.70635 0.00002 0.00000 -0.01551 -0.01600 -2.72235 D7 1.83016 -0.00005 0.00000 -0.00919 -0.00887 1.82129 D8 1.81636 -0.00013 0.00000 -0.03815 -0.03754 1.77882 D9 0.02262 -0.00004 0.00000 -0.01860 -0.01847 0.00415 D10 2.99425 -0.00004 0.00000 -0.01715 -0.01717 2.97707 D11 -2.95398 -0.00002 0.00000 -0.01455 -0.01435 -2.96833 D12 0.01765 -0.00001 0.00000 -0.01310 -0.01305 0.00460 D13 -0.64887 0.00004 0.00000 0.07117 0.07132 -0.57755 D14 -2.81468 0.00006 0.00000 0.07668 0.07655 -2.73812 D15 1.45003 0.00010 0.00000 0.08043 0.08053 1.53056 D16 2.88548 0.00008 0.00000 0.06577 0.06559 2.95107 D17 0.71968 0.00011 0.00000 0.07127 0.07082 0.79050 D18 -1.29880 0.00015 0.00000 0.07503 0.07480 -1.22400 D19 1.11717 0.00005 0.00000 0.06128 0.06130 1.17847 D20 -1.04863 0.00007 0.00000 0.06679 0.06653 -0.98210 D21 -3.06711 0.00011 0.00000 0.07054 0.07051 -2.99660 D22 1.52933 0.00004 0.00000 0.07214 0.07177 1.60110 D23 -0.63647 0.00007 0.00000 0.07765 0.07700 -0.55948 D24 -2.65496 0.00011 0.00000 0.08140 0.08098 -2.57398 D25 -1.00308 0.00015 0.00000 0.05098 0.05105 -0.95204 D26 0.93488 0.00019 0.00000 0.05966 0.05977 0.99466 D27 1.12557 0.00003 0.00000 0.04063 0.04076 1.16633 D28 3.06354 0.00007 0.00000 0.04931 0.04948 3.11302 D29 -3.10262 0.00005 0.00000 0.04024 0.04007 -3.06255 D30 -1.16465 0.00009 0.00000 0.04892 0.04879 -1.11586 D31 2.43805 0.00018 0.00000 -0.00972 -0.01084 2.42721 D32 -1.72019 0.00003 0.00000 -0.03173 -0.03227 -1.75245 D33 0.34316 0.00002 0.00000 -0.03263 -0.03337 0.30979 D34 2.95847 0.00005 0.00000 -0.00286 -0.00296 2.95551 D35 -0.01248 0.00004 0.00000 -0.00451 -0.00446 -0.01694 D36 -0.57518 0.00001 0.00000 -0.00898 -0.00869 -0.58386 D37 2.73706 0.00000 0.00000 -0.01063 -0.01018 2.72688 D38 1.15261 0.00001 0.00000 0.00094 0.00053 1.15314 D39 -1.81834 -0.00001 0.00000 -0.00071 -0.00097 -1.81931 D40 1.23589 0.00004 0.00000 -0.02314 -0.02348 1.21241 D41 -1.73506 0.00003 0.00000 -0.02479 -0.02498 -1.76004 D42 2.63031 0.00016 0.00000 0.07524 0.07487 2.70518 D43 -1.63648 0.00013 0.00000 0.07430 0.07413 -1.56236 D44 0.47625 0.00012 0.00000 0.06907 0.06888 0.54513 D45 -0.88874 0.00012 0.00000 0.06829 0.06823 -0.82051 D46 1.12765 0.00009 0.00000 0.06735 0.06749 1.19514 D47 -3.04280 0.00008 0.00000 0.06212 0.06224 -2.98056 D48 0.88511 0.00012 0.00000 0.06485 0.06463 0.94974 D49 2.90150 0.00008 0.00000 0.06391 0.06389 2.96539 D50 -1.26895 0.00007 0.00000 0.05868 0.05864 -1.21031 D51 0.44648 0.00012 0.00000 0.07477 0.07476 0.52124 D52 2.46287 0.00008 0.00000 0.07383 0.07402 2.53689 D53 -1.70758 0.00008 0.00000 0.06859 0.06877 -1.63881 D54 -1.07141 0.00005 0.00000 0.05404 0.05398 -1.01743 D55 0.88316 0.00008 0.00000 0.04778 0.04773 0.93089 D56 3.09039 0.00008 0.00000 0.05577 0.05563 -3.13717 D57 -1.23821 0.00011 0.00000 0.04951 0.04938 -1.18884 D58 1.04577 0.00011 0.00000 0.05210 0.05186 1.09763 D59 3.00035 0.00014 0.00000 0.04584 0.04561 3.04596 D60 0.11469 -0.00009 0.00000 -0.09257 -0.09261 0.02209 D61 2.28274 -0.00006 0.00000 -0.09794 -0.09883 2.18391 D62 -1.96663 -0.00010 0.00000 -0.10219 -0.10238 -2.06900 D63 -2.04032 -0.00009 0.00000 -0.09767 -0.09734 -2.13766 D64 0.12773 -0.00006 0.00000 -0.10304 -0.10356 0.02417 D65 2.16155 -0.00009 0.00000 -0.10729 -0.10711 2.05444 D66 2.21371 -0.00011 0.00000 -0.09872 -0.09861 2.11510 D67 -1.90142 -0.00008 0.00000 -0.10409 -0.10483 -2.00625 D68 0.13239 -0.00011 0.00000 -0.10834 -0.10838 0.02401 D69 0.67926 -0.00003 0.00000 -0.06851 -0.06940 0.60986 D70 -1.51880 -0.00004 0.00000 -0.06762 -0.06737 -1.58617 D71 2.70462 -0.00007 0.00000 -0.06775 -0.06837 2.63624 D72 -0.46295 0.00011 0.00000 0.04357 0.04456 -0.41839 D73 0.21692 0.00011 0.00000 0.10375 0.10375 0.32066 D74 1.93512 0.00004 0.00000 0.01286 0.01233 1.94745 D75 -0.01776 0.00002 0.00000 0.00751 0.00758 -0.01018 D76 -2.71018 0.00008 0.00000 0.02197 0.02187 -2.68832 D77 -1.21302 -0.00001 0.00000 0.00375 0.00334 -1.20969 D78 3.11729 -0.00004 0.00000 -0.00160 -0.00142 3.11587 D79 0.42486 0.00003 0.00000 0.01285 0.01287 0.43773 D80 0.01340 -0.00001 0.00000 0.00013 -0.00005 0.01335 D81 -3.12301 0.00003 0.00000 0.00734 0.00707 -3.11594 D82 0.07931 -0.00019 0.00000 -0.06736 -0.06723 0.01208 D83 -1.81522 -0.00012 0.00000 -0.04008 -0.04037 -1.85559 D84 1.83476 -0.00008 0.00000 -0.05039 -0.05081 1.78395 D85 1.90908 -0.00010 0.00000 -0.03888 -0.03840 1.87068 D86 0.01455 -0.00002 0.00000 -0.01160 -0.01154 0.00301 D87 -2.61866 0.00002 0.00000 -0.02190 -0.02198 -2.64064 D88 -1.71144 -0.00015 0.00000 -0.05424 -0.05335 -1.76479 D89 2.67721 -0.00007 0.00000 -0.02696 -0.02648 2.65073 D90 0.04400 -0.00003 0.00000 -0.03726 -0.03692 0.00708 D91 -2.33422 -0.00004 0.00000 -0.08179 -0.08138 -2.41560 D92 1.34634 0.00002 0.00000 -0.06496 -0.06491 1.28143 D93 -1.96157 0.00000 0.00000 0.01405 0.01475 -1.94682 D94 1.19166 -0.00001 0.00000 0.01302 0.01360 1.20526 D95 -0.00685 0.00002 0.00000 0.01210 0.01193 0.00509 D96 -3.13681 0.00002 0.00000 0.01108 0.01079 -3.12602 D97 2.66178 0.00005 0.00000 0.02419 0.02427 2.68605 D98 -0.46818 0.00005 0.00000 0.02316 0.02313 -0.44506 D99 -0.00430 -0.00001 0.00000 -0.00740 -0.00717 -0.01147 D100 3.12808 -0.00001 0.00000 -0.00661 -0.00628 3.12181 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.194303 0.001800 NO RMS Displacement 0.044482 0.001200 NO Predicted change in Energy=-2.821086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084463 -1.540929 -0.047988 2 6 0 -1.805354 -1.776809 0.453006 3 6 0 -2.730367 0.773237 0.449046 4 6 0 -3.563300 -0.228634 -0.048328 5 1 0 -3.636932 -2.332836 -0.576373 6 1 0 -4.497470 0.024622 -0.571950 7 1 0 -3.000169 1.832171 0.303670 8 1 0 -1.332601 -2.761228 0.303130 9 6 0 -1.793728 0.480672 1.569702 10 1 0 -0.926671 1.193041 1.540801 11 1 0 -2.341163 0.684880 2.532417 12 6 0 -1.287740 -0.956263 1.580954 13 1 0 -0.164996 -0.967627 1.583213 14 1 0 -1.611850 -1.454778 2.537459 15 6 0 -1.271324 -1.364685 -2.291503 16 6 0 -0.731867 -0.689149 -1.078998 17 6 0 -1.219161 0.631185 -1.091664 18 6 0 -2.064280 0.772399 -2.310281 19 8 0 -2.078661 -0.454659 -3.002761 20 1 0 0.205108 -1.021092 -0.625137 21 1 0 -0.730395 1.507409 -0.657894 22 8 0 -1.155312 -2.476341 -2.778429 23 8 0 -2.703177 1.682692 -2.809867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393827 0.000000 3 C 2.393281 2.712637 0.000000 4 C 1.396927 2.395529 1.394598 0.000000 5 H 1.100694 2.173354 3.394265 2.170695 0.000000 6 H 2.173033 3.397525 2.173824 1.100451 2.509611 7 H 3.392429 3.804552 1.102391 2.165164 4.304326 8 H 2.163662 1.102288 3.803615 3.393165 2.503395 9 C 2.893059 2.518604 1.489550 2.500504 3.989845 10 H 3.828173 3.282589 2.149764 3.390915 4.925419 11 H 3.487866 3.266642 2.121254 2.998061 4.522190 12 C 2.494695 1.487779 2.520627 2.891743 3.473862 13 H 3.393049 2.150097 3.301223 3.841420 4.310679 14 H 2.976668 2.118039 3.252169 3.463796 3.816791 15 C 2.889964 2.826193 3.769632 3.402293 3.078163 16 C 2.706144 2.163889 2.909896 3.048175 3.375462 17 C 3.047407 2.920285 2.162802 2.706072 3.859606 18 C 3.392673 3.768456 2.838584 2.892328 3.888721 19 O 3.304890 3.710135 3.721212 3.314199 3.441382 20 H 3.380031 2.403218 3.604234 3.893789 4.060089 21 H 3.899485 3.629838 2.400878 3.377982 4.816854 22 O 3.471588 3.369581 4.843259 4.278323 3.320856 23 O 4.262051 4.839481 3.383542 3.466854 4.688801 6 7 8 9 10 6 H 0.000000 7 H 2.505165 0.000000 8 H 4.306172 4.886726 0.000000 9 C 3.479207 2.210178 3.510948 0.000000 10 H 4.310398 2.497674 4.163274 1.122539 0.000000 11 H 3.837016 2.591887 4.226414 1.126146 1.800644 12 C 3.987417 3.512724 2.211955 1.523460 2.179791 13 H 4.939597 4.185009 2.493777 2.179568 2.291382 14 H 4.492644 4.209665 2.603271 2.171543 2.910969 15 C 3.910888 4.465838 2.947237 4.311282 4.620314 16 C 3.866048 3.662515 2.562161 3.084095 3.231708 17 C 3.374216 2.561506 3.669711 2.726839 2.707601 18 C 3.082430 2.971825 4.455535 3.900330 4.037565 19 O 3.462540 4.124470 4.099485 4.675837 4.968496 20 H 4.817736 4.390625 2.500860 3.326854 3.297665 21 H 4.049308 2.486353 4.416727 2.673397 2.229711 22 O 4.721587 5.609465 3.099774 5.296956 5.672071 23 O 3.313149 3.131239 5.596217 4.631692 4.724832 11 12 13 14 15 11 H 0.000000 12 C 2.169868 0.000000 13 H 2.892657 1.122804 0.000000 14 H 2.260544 1.126263 1.800358 0.000000 15 C 5.349343 3.893970 4.049080 4.841792 0.000000 16 C 4.185703 2.730511 2.736104 3.799911 1.489138 17 C 3.794171 3.109273 3.289746 4.204281 2.329341 18 C 4.851396 4.328163 4.668433 5.354026 2.279530 19 O 5.657353 4.678419 4.995639 5.649087 1.409194 20 H 4.400452 2.664514 2.239787 3.673069 2.252706 21 H 3.667316 3.375315 3.386449 4.445424 3.348164 22 O 6.293222 4.618700 4.720262 5.432374 1.219153 23 O 5.446712 5.314776 5.724133 6.295125 3.406671 16 17 18 19 20 16 C 0.000000 17 C 1.407443 0.000000 18 C 2.329700 1.489696 0.000000 19 O 2.360021 2.360103 1.409044 0.000000 20 H 1.092748 2.230741 3.347602 3.345077 0.000000 21 H 2.236559 1.093077 2.247192 3.341546 2.696211 22 O 2.502284 3.536378 3.405832 2.233852 2.933455 23 O 3.536608 2.502037 1.219183 2.235060 4.532285 21 22 23 21 H 0.000000 22 O 4.532933 0.000000 23 O 2.924650 4.437840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843957 -0.685247 1.439700 2 6 0 1.304435 -1.351826 0.305510 3 6 0 1.306022 1.360749 0.287230 4 6 0 0.846565 0.711660 1.432868 5 1 0 0.342101 -1.234778 2.250678 6 1 0 0.351827 1.274785 2.238545 7 1 0 1.159234 2.447798 0.177480 8 1 0 1.148660 -2.438812 0.209416 9 6 0 2.397741 0.758543 -0.527789 10 1 0 2.332969 1.125499 -1.586676 11 1 0 3.376066 1.137973 -0.118987 12 6 0 2.406368 -0.764699 -0.503508 13 1 0 2.371392 -1.165296 -1.551834 14 1 0 3.378010 -1.121796 -0.059817 15 6 0 -1.460262 -1.144575 -0.243001 16 6 0 -0.273115 -0.701211 -1.025075 17 6 0 -0.282623 0.706200 -1.026346 18 6 0 -1.473791 1.134914 -0.241158 19 8 0 -2.153238 -0.009186 0.222299 20 1 0 0.152589 -1.338940 -1.803648 21 1 0 0.125960 1.357139 -1.803620 22 8 0 -1.939758 -2.226212 0.051073 23 8 0 -1.960828 2.211571 0.058863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583557 0.8579327 0.6509898 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 468.6509451671 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009976 -0.000096 0.000780 Ang= -1.15 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) = -0.514652184388E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 6 0.000140836 -0.000332443 -0.000048199 2 6 -0.001645073 -0.000890857 -0.001991797 3 6 -0.001642618 -0.000328748 -0.001316665 4 6 0.001582848 0.001150082 0.001134788 5 1 0.000102448 -0.000094841 0.000079803 6 1 0.000051876 -0.000038470 0.000012097 7 1 0.000071846 0.000089674 0.000009340 8 1 0.000326903 -0.000011211 0.000173652 9 6 0.000225806 -0.000441374 0.000505265 10 1 0.000098078 -0.000120599 0.000097031 11 1 -0.000055183 -0.000021927 -0.000068699 12 6 0.001018407 0.001013088 0.001127910 13 1 -0.000153673 0.000174629 -0.000028223 14 1 -0.000073856 0.000163814 0.000082467 15 6 0.000101323 0.002670359 0.000941495 16 6 0.000645479 -0.000360049 0.000130929 17 6 -0.000737224 0.001130393 -0.000055945 18 6 0.001303225 -0.002258312 0.001368529 19 8 -0.000065099 0.000198377 -0.000096919 20 1 0.000011787 -0.000512218 -0.000005436 21 1 0.000126078 -0.000306551 0.000344869 22 8 0.000113382 -0.002879092 -0.001057551 23 8 -0.001547597 0.002006274 -0.001338739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879092 RMS 0.000922131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058403 RMS 0.000376538 Search for a saddle point. Step number 49 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 23 25 26 29 30 31 32 33 34 36 37 40 42 43 44 45 46 48 49 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06483 0.00095 0.00211 0.00550 0.00773 Eigenvalues --- 0.00874 0.00915 0.01083 0.01140 0.01363 Eigenvalues --- 0.01633 0.01782 0.02006 0.02221 0.02410 Eigenvalues --- 0.02791 0.02998 0.03083 0.03239 0.03350 Eigenvalues --- 0.03556 0.03648 0.03694 0.04112 0.04509 Eigenvalues --- 0.04686 0.05105 0.05427 0.05677 0.06781 Eigenvalues --- 0.07104 0.07628 0.10135 0.10556 0.10864 Eigenvalues --- 0.11703 0.12684 0.14140 0.14823 0.20760 Eigenvalues --- 0.26000 0.27543 0.28919 0.30539 0.31251 Eigenvalues --- 0.31608 0.31899 0.32226 0.32350 0.32567 Eigenvalues --- 0.32816 0.34444 0.36469 0.37218 0.39516 Eigenvalues --- 0.43363 0.48179 0.49129 0.55221 0.59115 Eigenvalues --- 0.76284 1.05177 1.13440 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51255 0.49192 0.19382 0.18017 -0.16702 D87 D98 D97 R23 D89 1 -0.16351 0.15413 0.15076 -0.14705 0.14618 RFO step: Lambda0=1.660185887D-07 Lambda=-8.18246402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00904785 RMS(Int)= 0.00007231 Iteration 2 RMS(Cart)= 0.00007609 RMS(Int)= 0.00002597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00063 0.00000 -0.00172 -0.00172 2.63223 R2 2.63981 0.00045 0.00000 0.00099 0.00101 2.64081 R3 2.08001 -0.00002 0.00000 -0.00007 -0.00007 2.07994 R4 2.08302 0.00013 0.00000 0.00028 0.00028 2.08330 R5 2.81149 0.00134 0.00000 0.00549 0.00544 2.81694 R6 4.08916 -0.00012 0.00000 -0.00260 -0.00259 4.08657 R7 4.54142 -0.00002 0.00000 -0.00337 -0.00338 4.53804 R8 2.63541 -0.00144 0.00000 -0.00394 -0.00393 2.63148 R9 2.08322 0.00007 0.00000 0.00012 0.00012 2.08333 R10 2.81484 0.00066 0.00000 0.00222 0.00223 2.81707 R11 4.08710 -0.00013 0.00000 -0.00074 -0.00076 4.08634 R12 4.53700 -0.00014 0.00000 -0.00484 -0.00484 4.53216 R13 2.07955 -0.00006 0.00000 0.00045 0.00045 2.08001 R14 2.12129 0.00000 0.00000 -0.00013 -0.00013 2.12116 R15 2.12811 -0.00004 0.00000 -0.00002 -0.00002 2.12808 R16 2.87892 -0.00029 0.00000 -0.00124 -0.00124 2.87768 R17 2.12179 -0.00012 0.00000 -0.00028 -0.00024 2.12155 R18 2.12833 0.00002 0.00000 -0.00037 -0.00037 2.12795 R19 4.23258 0.00030 0.00000 -0.02950 -0.02947 4.20311 R20 2.81406 0.00007 0.00000 0.00005 0.00005 2.81411 R21 2.66299 0.00018 0.00000 -0.00045 -0.00045 2.66254 R22 2.30387 0.00306 0.00000 0.00318 0.00318 2.30705 R23 2.65968 0.00083 0.00000 0.00207 0.00205 2.66173 R24 2.06499 0.00011 0.00000 0.00045 0.00043 2.06543 R25 2.81512 0.00015 0.00000 -0.00081 -0.00081 2.81431 R26 2.06562 0.00002 0.00000 -0.00032 -0.00031 2.06531 R27 2.66271 0.00003 0.00000 -0.00038 -0.00037 2.66234 R28 2.30392 0.00286 0.00000 0.00317 0.00317 2.30709 A1 2.06421 -0.00029 0.00000 -0.00140 -0.00143 2.06278 A2 2.10762 -0.00002 0.00000 -0.00074 -0.00072 2.10690 A3 2.09868 0.00030 0.00000 0.00207 0.00208 2.10076 A4 2.08961 0.00026 0.00000 0.00402 0.00402 2.09363 A5 2.09260 -0.00012 0.00000 0.00113 0.00114 2.09374 A6 1.68678 0.00011 0.00000 0.00180 0.00182 1.68859 A7 2.15705 0.00014 0.00000 0.00192 0.00192 2.15897 A8 2.03356 -0.00015 0.00000 -0.00497 -0.00498 2.02858 A9 1.71112 0.00000 0.00000 0.00246 0.00244 1.71357 A10 1.43139 -0.00011 0.00000 -0.00299 -0.00296 1.42843 A11 1.65785 -0.00012 0.00000 -0.00490 -0.00493 1.65291 A12 1.44611 -0.00009 0.00000 -0.00147 -0.00151 1.44460 A13 2.09078 0.00015 0.00000 0.00318 0.00318 2.09396 A14 2.09760 -0.00015 0.00000 -0.00414 -0.00415 2.09345 A15 1.68713 -0.00005 0.00000 0.00010 0.00012 1.68725 A16 2.15648 -0.00001 0.00000 0.00134 0.00132 2.15780 A17 2.02838 0.00002 0.00000 0.00023 0.00025 2.02863 A18 1.71142 -0.00005 0.00000 0.00029 0.00029 1.71170 A19 1.41956 0.00004 0.00000 0.00376 0.00376 1.42332 A20 1.65458 0.00004 0.00000 0.00140 0.00136 1.65594 A21 1.45366 -0.00008 0.00000 -0.00298 -0.00301 1.45065 A22 2.06015 0.00066 0.00000 0.00390 0.00388 2.06403 A23 2.10284 -0.00037 0.00000 -0.00338 -0.00337 2.09947 A24 2.10759 -0.00029 0.00000 -0.00081 -0.00080 2.10678 A25 1.91950 0.00005 0.00000 0.00171 0.00172 1.92122 A26 1.87745 0.00001 0.00000 -0.00242 -0.00238 1.87507 A27 1.98194 0.00002 0.00000 0.00054 0.00045 1.98240 A28 1.85710 0.00001 0.00000 0.00031 0.00030 1.85740 A29 1.92007 -0.00006 0.00000 -0.00142 -0.00138 1.91868 A30 1.90305 -0.00003 0.00000 0.00126 0.00127 1.90432 A31 1.98128 -0.00008 0.00000 0.00060 0.00052 1.98180 A32 1.92179 -0.00014 0.00000 -0.00274 -0.00279 1.91901 A33 1.87510 0.00012 0.00000 0.00147 0.00151 1.87661 A34 1.91949 0.00022 0.00000 0.00054 0.00064 1.92014 A35 1.90518 -0.00016 0.00000 -0.00078 -0.00078 1.90440 A36 1.85623 0.00005 0.00000 0.00097 0.00096 1.85718 A37 1.73502 0.00008 0.00000 0.01303 0.01299 1.74801 A38 1.90240 -0.00004 0.00000 0.00032 0.00031 1.90270 A39 2.35234 -0.00002 0.00000 -0.00007 -0.00007 2.35226 A40 2.02836 0.00007 0.00000 -0.00017 -0.00017 2.02819 A41 1.74034 -0.00008 0.00000 0.00313 0.00315 1.74349 A42 1.88194 -0.00007 0.00000 -0.00199 -0.00200 1.87994 A43 1.86796 -0.00002 0.00000 -0.00033 -0.00032 1.86764 A44 2.10715 -0.00011 0.00000 -0.00310 -0.00305 2.10409 A45 2.19639 0.00018 0.00000 0.00318 0.00314 2.19953 A46 1.87247 -0.00003 0.00000 0.00285 0.00281 1.87528 A47 1.75190 0.00009 0.00000 -0.00296 -0.00293 1.74897 A48 1.86785 -0.00015 0.00000 -0.00067 -0.00067 1.86718 A49 2.20634 -0.00021 0.00000 -0.00384 -0.00384 2.20250 A50 2.09706 0.00037 0.00000 0.00591 0.00590 2.10296 A51 1.90209 0.00004 0.00000 0.00088 0.00087 1.90295 A52 2.35079 0.00023 0.00000 0.00179 0.00180 2.35258 A53 2.03027 -0.00027 0.00000 -0.00267 -0.00267 2.02760 A54 1.88439 0.00017 0.00000 -0.00012 -0.00012 1.88427 A55 0.96056 0.00020 0.00000 0.00371 0.00369 0.96425 A56 1.83441 -0.00001 0.00000 -0.00670 -0.00682 1.82759 D1 -2.95179 -0.00011 0.00000 -0.00210 -0.00213 -2.95392 D2 0.58926 -0.00007 0.00000 -0.00150 -0.00153 0.58773 D3 -1.15028 0.00003 0.00000 0.00291 0.00291 -1.14737 D4 -1.19275 0.00005 0.00000 -0.00175 -0.00173 -1.19448 D5 0.01979 -0.00007 0.00000 -0.00237 -0.00239 0.01740 D6 -2.72235 -0.00004 0.00000 -0.00177 -0.00179 -2.72414 D7 1.82129 0.00006 0.00000 0.00264 0.00265 1.82395 D8 1.77882 0.00008 0.00000 -0.00202 -0.00199 1.77683 D9 0.00415 0.00001 0.00000 -0.00607 -0.00606 -0.00191 D10 2.97707 -0.00004 0.00000 -0.00805 -0.00803 2.96904 D11 -2.96833 0.00001 0.00000 -0.00552 -0.00552 -2.97385 D12 0.00460 -0.00004 0.00000 -0.00750 -0.00749 -0.00290 D13 -0.57755 0.00010 0.00000 0.01655 0.01656 -0.56099 D14 -2.73812 -0.00002 0.00000 0.01751 0.01748 -2.72065 D15 1.53056 -0.00007 0.00000 0.01697 0.01696 1.54752 D16 2.95107 0.00004 0.00000 0.01519 0.01519 2.96626 D17 0.79050 -0.00008 0.00000 0.01614 0.01611 0.80660 D18 -1.22400 -0.00013 0.00000 0.01560 0.01559 -1.20841 D19 1.17847 0.00013 0.00000 0.01593 0.01594 1.19441 D20 -0.98210 0.00001 0.00000 0.01689 0.01686 -0.96525 D21 -2.99660 -0.00004 0.00000 0.01635 0.01634 -2.98026 D22 1.60110 0.00018 0.00000 0.01820 0.01818 1.61928 D23 -0.55948 0.00006 0.00000 0.01915 0.01910 -0.54038 D24 -2.57398 0.00001 0.00000 0.01861 0.01858 -2.55540 D25 -0.95204 -0.00016 0.00000 0.00536 0.00535 -0.94669 D26 0.99466 -0.00024 0.00000 0.00568 0.00567 1.00033 D27 1.16633 0.00013 0.00000 0.01049 0.01050 1.17683 D28 3.11302 0.00006 0.00000 0.01081 0.01082 3.12384 D29 -3.06255 -0.00004 0.00000 0.00482 0.00481 -3.05774 D30 -1.11586 -0.00012 0.00000 0.00514 0.00513 -1.11073 D31 2.42721 -0.00027 0.00000 -0.00726 -0.00732 2.41989 D32 -1.75245 0.00001 0.00000 -0.00396 -0.00400 -1.75646 D33 0.30979 -0.00010 0.00000 -0.00811 -0.00815 0.30164 D34 2.95551 -0.00007 0.00000 0.00111 0.00112 2.95662 D35 -0.01694 -0.00001 0.00000 0.00335 0.00336 -0.01358 D36 -0.58386 -0.00001 0.00000 -0.00091 -0.00089 -0.58475 D37 2.72688 0.00005 0.00000 0.00133 0.00136 2.72823 D38 1.15314 -0.00003 0.00000 -0.00010 -0.00011 1.15303 D39 -1.81931 0.00003 0.00000 0.00214 0.00213 -1.81718 D40 1.21241 -0.00024 0.00000 -0.00750 -0.00752 1.20489 D41 -1.76004 -0.00018 0.00000 -0.00526 -0.00528 -1.76531 D42 2.70518 -0.00013 0.00000 0.01520 0.01518 2.72036 D43 -1.56236 -0.00008 0.00000 0.01512 0.01511 -1.54725 D44 0.54513 -0.00011 0.00000 0.01535 0.01534 0.56047 D45 -0.82051 -0.00004 0.00000 0.01394 0.01394 -0.80656 D46 1.19514 0.00001 0.00000 0.01387 0.01388 1.20902 D47 -2.98056 -0.00001 0.00000 0.01410 0.01411 -2.96645 D48 0.94974 -0.00007 0.00000 0.01504 0.01502 0.96476 D49 2.96539 -0.00002 0.00000 0.01496 0.01495 2.98034 D50 -1.21031 -0.00004 0.00000 0.01520 0.01518 -1.19513 D51 0.52124 -0.00003 0.00000 0.01658 0.01657 0.53781 D52 2.53689 0.00001 0.00000 0.01650 0.01650 2.55339 D53 -1.63881 -0.00001 0.00000 0.01673 0.01673 -1.62208 D54 -1.01743 0.00016 0.00000 0.00947 0.00946 -1.00798 D55 0.93089 0.00002 0.00000 0.00843 0.00843 0.93932 D56 -3.13717 0.00003 0.00000 0.00609 0.00608 -3.13109 D57 -1.18884 -0.00011 0.00000 0.00505 0.00505 -1.18379 D58 1.09763 0.00001 0.00000 0.00552 0.00550 1.10313 D59 3.04596 -0.00013 0.00000 0.00449 0.00447 3.05043 D60 0.02209 -0.00005 0.00000 -0.02251 -0.02252 -0.00043 D61 2.18391 -0.00013 0.00000 -0.02525 -0.02530 2.15861 D62 -2.06900 -0.00003 0.00000 -0.02422 -0.02423 -2.09324 D63 -2.13766 -0.00009 0.00000 -0.02406 -0.02404 -2.16170 D64 0.02417 -0.00017 0.00000 -0.02680 -0.02683 -0.00266 D65 2.05444 -0.00007 0.00000 -0.02577 -0.02576 2.02868 D66 2.11510 -0.00005 0.00000 -0.02436 -0.02436 2.09075 D67 -2.00625 -0.00013 0.00000 -0.02710 -0.02714 -2.03340 D68 0.02401 -0.00003 0.00000 -0.02607 -0.02607 -0.00206 D69 0.60986 -0.00012 0.00000 -0.01564 -0.01571 0.59415 D70 -1.58617 -0.00007 0.00000 -0.01484 -0.01485 -1.60102 D71 2.63624 -0.00003 0.00000 -0.01475 -0.01481 2.62143 D72 -0.41839 -0.00010 0.00000 0.00946 0.00954 -0.40885 D73 0.32066 0.00006 0.00000 0.02305 0.02307 0.34373 D74 1.94745 -0.00010 0.00000 0.00437 0.00437 1.95183 D75 -0.01018 0.00002 0.00000 0.00539 0.00539 -0.00479 D76 -2.68832 -0.00015 0.00000 0.00481 0.00482 -2.68350 D77 -1.20969 0.00007 0.00000 0.01135 0.01135 -1.19834 D78 3.11587 0.00019 0.00000 0.01236 0.01236 3.12823 D79 0.43773 0.00002 0.00000 0.01179 0.01179 0.44952 D80 0.01335 -0.00004 0.00000 -0.00566 -0.00567 0.00769 D81 -3.11594 -0.00017 0.00000 -0.01118 -0.01118 -3.12712 D82 0.01208 0.00016 0.00000 -0.00793 -0.00793 0.00415 D83 -1.85559 0.00014 0.00000 -0.00549 -0.00551 -1.86110 D84 1.78395 0.00001 0.00000 -0.01029 -0.01031 1.77364 D85 1.87068 0.00003 0.00000 -0.00536 -0.00533 1.86535 D86 0.00301 0.00001 0.00000 -0.00292 -0.00291 0.00010 D87 -2.64064 -0.00013 0.00000 -0.00772 -0.00771 -2.64835 D88 -1.76479 0.00010 0.00000 -0.00696 -0.00692 -1.77171 D89 2.65073 0.00008 0.00000 -0.00453 -0.00450 2.64623 D90 0.00708 -0.00005 0.00000 -0.00933 -0.00930 -0.00222 D91 -2.41560 -0.00017 0.00000 -0.01649 -0.01646 -2.43206 D92 1.28143 -0.00030 0.00000 -0.01572 -0.01570 1.26573 D93 -1.94682 0.00002 0.00000 -0.00216 -0.00214 -1.94896 D94 1.20526 0.00006 0.00000 -0.00142 -0.00141 1.20385 D95 0.00509 -0.00003 0.00000 -0.00045 -0.00046 0.00463 D96 -3.12602 0.00001 0.00000 0.00028 0.00027 -3.12575 D97 2.68605 -0.00009 0.00000 0.00082 0.00083 2.68688 D98 -0.44506 -0.00005 0.00000 0.00155 0.00156 -0.44350 D99 -0.01147 0.00004 0.00000 0.00384 0.00384 -0.00763 D100 3.12181 0.00001 0.00000 0.00328 0.00329 3.12510 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.046212 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-4.154451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085153 -1.542918 -0.045249 2 6 0 -1.805929 -1.777391 0.453572 3 6 0 -2.732547 0.774329 0.445473 4 6 0 -3.561160 -0.229037 -0.050274 5 1 0 -3.638927 -2.337326 -0.568406 6 1 0 -4.492708 0.021936 -0.580134 7 1 0 -3.000803 1.833372 0.297592 8 1 0 -1.331640 -2.762388 0.311449 9 6 0 -1.801732 0.481561 1.572479 10 1 0 -0.940725 1.201564 1.558100 11 1 0 -2.361262 0.673493 2.530741 12 6 0 -1.281617 -0.949659 1.576971 13 1 0 -0.159041 -0.950612 1.562053 14 1 0 -1.587396 -1.450088 2.538267 15 6 0 -1.276348 -1.364648 -2.294164 16 6 0 -0.732657 -0.694898 -1.080307 17 6 0 -1.215571 0.628232 -1.088607 18 6 0 -2.057985 0.776161 -2.307776 19 8 0 -2.075428 -0.447712 -3.005402 20 1 0 0.203884 -1.034548 -0.630723 21 1 0 -0.723210 1.497753 -0.645919 22 8 0 -1.173508 -2.480061 -2.779676 23 8 0 -2.694412 1.690165 -2.807838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392915 0.000000 3 C 2.394738 2.714767 0.000000 4 C 1.397459 2.394180 1.392518 0.000000 5 H 1.100656 2.172061 3.395860 2.172415 0.000000 6 H 2.171655 3.394836 2.171665 1.100691 2.509023 7 H 3.394700 3.806529 1.102453 2.165304 4.307189 8 H 2.165443 1.102437 3.806424 3.394034 2.505673 9 C 2.891839 2.520880 1.490729 2.496771 3.988083 10 H 3.834251 3.292831 2.151999 3.391190 4.932146 11 H 3.474510 3.260346 2.120463 2.985960 4.505793 12 C 2.497257 1.490660 2.521432 2.891978 3.476374 13 H 3.390631 2.150473 3.293192 3.833365 4.309460 14 H 2.987716 2.121517 3.261777 3.476673 3.827191 15 C 2.891570 2.828581 3.768468 3.397796 3.083200 16 C 2.706421 2.162519 2.913107 3.046050 3.377279 17 C 3.049234 2.917853 2.162397 2.704595 3.864945 18 C 3.398857 3.769510 2.834681 2.892451 3.901100 19 O 3.313839 3.715532 3.719372 3.314815 3.457472 20 H 3.379198 2.401428 3.612874 3.893754 4.058117 21 H 3.896827 3.620460 2.398315 3.374990 4.818220 22 O 3.465503 3.368620 4.839757 4.268211 3.314872 23 O 4.270527 4.842534 3.379976 3.469690 4.704024 6 7 8 9 10 6 H 0.000000 7 H 2.505491 0.000000 8 H 4.305779 4.889509 0.000000 9 C 3.476543 2.211448 3.512035 0.000000 10 H 4.310470 2.496394 4.173711 1.122472 0.000000 11 H 3.826896 2.596399 4.217897 1.126134 1.800782 12 C 3.988509 3.512502 2.211341 1.522804 2.178147 13 H 4.931074 4.174331 2.494299 2.179373 2.289740 14 H 4.509115 4.218940 2.597356 2.170243 2.900029 15 C 3.899421 4.462989 2.957356 4.316880 4.640908 16 C 3.860311 3.665411 2.563255 3.092612 3.255926 17 C 3.371315 2.561437 3.670141 2.728823 2.722005 18 C 3.079200 2.965559 4.461977 3.899851 4.046509 19 O 3.456260 4.119397 4.112474 4.679258 4.983293 20 H 4.814218 4.399630 2.496188 3.342930 3.331857 21 H 4.048639 2.488027 4.408576 2.667798 2.234445 22 O 4.702665 5.604845 3.108017 5.301616 5.694283 23 O 3.313535 3.123792 5.604669 4.630851 4.730282 11 12 13 14 15 11 H 0.000000 12 C 2.170239 0.000000 13 H 2.902732 1.122676 0.000000 14 H 2.260204 1.126064 1.800741 0.000000 15 C 5.348903 3.893318 4.036114 4.843185 0.000000 16 C 4.191004 2.725322 2.715970 3.794070 1.489165 17 C 3.796622 3.098291 3.261136 4.196652 2.329943 18 C 4.849099 4.321164 4.643631 5.353669 2.279080 19 O 5.655765 4.677630 4.978664 5.654661 1.408956 20 H 4.415000 2.662297 2.224191 3.663858 2.251020 21 H 3.667941 3.353041 3.344835 4.424435 3.349031 22 O 6.289372 4.618895 4.713701 5.432557 1.220838 23 O 5.444725 5.309539 5.700680 6.298215 3.406852 16 17 18 19 20 16 C 0.000000 17 C 1.408528 0.000000 18 C 2.329633 1.489267 0.000000 19 O 2.360111 2.360320 1.408848 0.000000 20 H 1.092976 2.233685 3.347719 3.343462 0.000000 21 H 2.235286 1.092912 2.250352 3.343723 2.696717 22 O 2.503800 3.538782 3.407048 2.234917 2.933381 23 O 3.538555 2.504081 1.220862 2.234433 4.534755 21 22 23 21 H 0.000000 22 O 4.536375 0.000000 23 O 2.931987 4.439000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846758 -0.695439 1.437290 2 6 0 1.305100 -1.354809 0.299148 3 6 0 1.302838 1.359956 0.296188 4 6 0 0.844701 0.702016 1.434754 5 1 0 0.350061 -1.251088 2.247222 6 1 0 0.343634 1.257921 2.241862 7 1 0 1.153604 2.447159 0.190729 8 1 0 1.156940 -2.442347 0.195822 9 6 0 2.401127 0.763727 -0.516553 10 1 0 2.351136 1.145455 -1.570938 11 1 0 3.375515 1.133532 -0.089952 12 6 0 2.402331 -0.759076 -0.515256 13 1 0 2.350162 -1.144283 -1.568486 14 1 0 3.378093 -1.126670 -0.090069 15 6 0 -1.462605 -1.142315 -0.244471 16 6 0 -0.274069 -0.701849 -1.026127 17 6 0 -0.279259 0.706669 -1.025230 18 6 0 -1.471175 1.136748 -0.242743 19 8 0 -2.155846 -0.005656 0.216595 20 1 0 0.147471 -1.342604 -1.804801 21 1 0 0.138321 1.354094 -1.800424 22 8 0 -1.940343 -2.224461 0.057479 23 8 0 -1.958738 2.214501 0.059305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578902 0.8580348 0.6508916 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 468.6178157014 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001496 0.000068 0.000230 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) = -0.514998531125E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 6 0.000086354 0.000168866 -0.000028125 2 6 -0.000051174 -0.000042529 0.000266729 3 6 0.000219878 0.000261360 0.000256993 4 6 -0.000333469 -0.000363615 -0.000257002 5 1 -0.000027336 0.000066941 -0.000002600 6 1 -0.000075717 -0.000023318 0.000104613 7 1 0.000047492 -0.000040006 -0.000025848 8 1 0.000040284 0.000067955 -0.000072732 9 6 -0.000018577 0.000125053 -0.000015023 10 1 -0.000013277 -0.000005806 -0.000027910 11 1 0.000010374 -0.000056900 0.000005608 12 6 0.000131124 -0.000162439 -0.000160885 13 1 -0.000094731 0.000174496 0.000152478 14 1 -0.000080168 0.000010264 -0.000040312 15 6 0.000006223 -0.000543675 -0.000207037 16 6 0.000296452 0.000144092 -0.000246050 17 6 -0.000098785 -0.000138482 -0.000019744 18 6 -0.000341399 0.000525361 -0.000313210 19 8 0.000002101 -0.000111887 0.000061091 20 1 -0.000085073 -0.000178815 0.000007265 21 1 0.000036409 -0.000026120 0.000011287 22 8 0.000018959 0.000534524 0.000205780 23 8 0.000324056 -0.000385321 0.000344634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543675 RMS 0.000193738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598561 RMS 0.000077131 Search for a saddle point. Step number 50 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 23 25 26 29 30 31 32 34 36 37 40 42 43 44 45 46 49 50 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06327 0.00048 0.00236 0.00703 0.00761 Eigenvalues --- 0.00880 0.00953 0.01097 0.01142 0.01334 Eigenvalues --- 0.01659 0.01805 0.02011 0.02199 0.02392 Eigenvalues --- 0.02819 0.02997 0.03084 0.03247 0.03351 Eigenvalues --- 0.03555 0.03646 0.03696 0.04131 0.04503 Eigenvalues --- 0.04664 0.05098 0.05431 0.05688 0.06782 Eigenvalues --- 0.07095 0.07629 0.10160 0.10578 0.10868 Eigenvalues --- 0.11699 0.12721 0.14140 0.14874 0.20762 Eigenvalues --- 0.26030 0.27550 0.28930 0.30558 0.31261 Eigenvalues --- 0.31615 0.31906 0.32226 0.32355 0.32576 Eigenvalues --- 0.32815 0.34470 0.36470 0.37269 0.39567 Eigenvalues --- 0.43408 0.48260 0.49116 0.55221 0.59380 Eigenvalues --- 0.76341 1.06042 1.13693 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51245 0.48958 0.19362 0.17915 -0.16661 D87 D98 D97 D89 R23 1 -0.16464 0.15513 0.15160 0.14802 -0.14572 RFO step: Lambda0=2.723212857D-08 Lambda=-1.63964812D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833293 RMS(Int)= 0.00006703 Iteration 2 RMS(Cart)= 0.00007119 RMS(Int)= 0.00002535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 0.00007 0.00000 0.00081 0.00083 2.63306 R2 2.64081 -0.00013 0.00000 -0.00090 -0.00087 2.63995 R3 2.07994 -0.00003 0.00000 -0.00010 -0.00010 2.07984 R4 2.08330 -0.00003 0.00000 -0.00019 -0.00019 2.08311 R5 2.81694 -0.00009 0.00000 -0.00039 -0.00039 2.81655 R6 4.08657 0.00006 0.00000 -0.00418 -0.00421 4.08236 R7 4.53804 0.00002 0.00000 -0.00605 -0.00609 4.53195 R8 2.63148 0.00037 0.00000 0.00169 0.00171 2.63319 R9 2.08333 -0.00005 0.00000 -0.00042 -0.00042 2.08292 R10 2.81707 -0.00009 0.00000 -0.00080 -0.00082 2.81625 R11 4.08634 0.00005 0.00000 0.00443 0.00442 4.09076 R12 4.53216 0.00000 0.00000 0.00336 0.00337 4.53553 R13 2.08001 0.00001 0.00000 -0.00021 -0.00021 2.07979 R14 2.12116 -0.00001 0.00000 -0.00017 -0.00017 2.12099 R15 2.12808 -0.00001 0.00000 0.00005 0.00005 2.12814 R16 2.87768 -0.00001 0.00000 0.00038 0.00034 2.87802 R17 2.12155 -0.00007 0.00000 -0.00055 -0.00054 2.12101 R18 2.12795 -0.00002 0.00000 0.00012 0.00012 2.12807 R19 4.20311 0.00007 0.00000 0.02452 0.02456 4.22767 R20 2.81411 -0.00003 0.00000 0.00074 0.00074 2.81486 R21 2.66254 0.00000 0.00000 -0.00024 -0.00025 2.66229 R22 2.30705 -0.00057 0.00000 -0.00132 -0.00132 2.30573 R23 2.66173 -0.00002 0.00000 0.00001 0.00003 2.66176 R24 2.06543 -0.00003 0.00000 -0.00010 -0.00006 2.06536 R25 2.81431 -0.00005 0.00000 -0.00071 -0.00071 2.81360 R26 2.06531 0.00001 0.00000 -0.00023 -0.00022 2.06509 R27 2.66234 0.00009 0.00000 0.00067 0.00066 2.66299 R28 2.30709 -0.00060 0.00000 -0.00120 -0.00120 2.30590 A1 2.06278 0.00011 0.00000 0.00122 0.00121 2.06398 A2 2.10690 0.00001 0.00000 0.00013 0.00014 2.10703 A3 2.10076 -0.00012 0.00000 -0.00112 -0.00112 2.09964 A4 2.09363 0.00001 0.00000 -0.00007 -0.00007 2.09356 A5 2.09374 -0.00001 0.00000 -0.00039 -0.00040 2.09334 A6 1.68859 0.00002 0.00000 -0.00032 -0.00030 1.68830 A7 2.15897 0.00001 0.00000 -0.00039 -0.00041 2.15857 A8 2.02858 0.00001 0.00000 0.00023 0.00024 2.02882 A9 1.71357 -0.00004 0.00000 -0.00302 -0.00302 1.71054 A10 1.42843 -0.00003 0.00000 -0.00837 -0.00837 1.42006 A11 1.65291 0.00000 0.00000 0.00400 0.00395 1.65687 A12 1.44460 0.00001 0.00000 0.00941 0.00939 1.45399 A13 2.09396 0.00000 0.00000 0.00078 0.00078 2.09474 A14 2.09345 0.00002 0.00000 -0.00152 -0.00151 2.09194 A15 1.68725 0.00001 0.00000 0.00167 0.00169 1.68894 A16 2.15780 0.00001 0.00000 0.00193 0.00191 2.15971 A17 2.02863 -0.00001 0.00000 0.00094 0.00093 2.02956 A18 1.71170 0.00000 0.00000 -0.00092 -0.00092 1.71078 A19 1.42332 0.00001 0.00000 0.00405 0.00407 1.42739 A20 1.65594 -0.00002 0.00000 -0.00135 -0.00139 1.65455 A21 1.45065 -0.00003 0.00000 -0.00609 -0.00611 1.44454 A22 2.06403 -0.00015 0.00000 -0.00147 -0.00148 2.06255 A23 2.09947 0.00006 0.00000 0.00097 0.00097 2.10044 A24 2.10678 0.00009 0.00000 0.00094 0.00095 2.10773 A25 1.92122 0.00001 0.00000 0.00036 0.00037 1.92159 A26 1.87507 0.00000 0.00000 0.00022 0.00024 1.87530 A27 1.98240 0.00001 0.00000 -0.00038 -0.00041 1.98198 A28 1.85740 0.00001 0.00000 0.00044 0.00043 1.85783 A29 1.91868 -0.00001 0.00000 0.00046 0.00047 1.91915 A30 1.90432 -0.00001 0.00000 -0.00107 -0.00106 1.90327 A31 1.98180 0.00002 0.00000 0.00031 0.00032 1.98212 A32 1.91901 0.00005 0.00000 0.00345 0.00346 1.92247 A33 1.87661 -0.00002 0.00000 -0.00146 -0.00147 1.87514 A34 1.92014 -0.00005 0.00000 -0.00177 -0.00183 1.91831 A35 1.90440 -0.00002 0.00000 -0.00109 -0.00109 1.90331 A36 1.85718 0.00001 0.00000 0.00055 0.00058 1.85777 A37 1.74801 -0.00001 0.00000 -0.00199 -0.00210 1.74591 A38 1.90270 -0.00002 0.00000 0.00014 0.00015 1.90285 A39 2.35226 -0.00001 0.00000 -0.00061 -0.00062 2.35165 A40 2.02819 0.00003 0.00000 0.00047 0.00046 2.02866 A41 1.74349 0.00001 0.00000 0.00693 0.00698 1.75048 A42 1.87994 -0.00005 0.00000 -0.00477 -0.00481 1.87513 A43 1.86764 0.00001 0.00000 -0.00073 -0.00074 1.86690 A44 2.10409 -0.00001 0.00000 -0.00335 -0.00338 2.10071 A45 2.19953 0.00002 0.00000 0.00380 0.00384 2.20337 A46 1.87528 0.00004 0.00000 0.00472 0.00467 1.87995 A47 1.74897 -0.00003 0.00000 -0.00764 -0.00758 1.74139 A48 1.86718 0.00004 0.00000 0.00094 0.00093 1.86812 A49 2.20250 -0.00004 0.00000 -0.00184 -0.00181 2.20069 A50 2.10296 0.00000 0.00000 0.00227 0.00224 2.10520 A51 1.90295 -0.00005 0.00000 -0.00050 -0.00050 1.90246 A52 2.35258 -0.00011 0.00000 -0.00095 -0.00095 2.35164 A53 2.02760 0.00016 0.00000 0.00145 0.00145 2.02905 A54 1.88427 0.00002 0.00000 0.00014 0.00014 1.88440 A55 0.96425 -0.00003 0.00000 -0.00066 -0.00068 0.96357 A56 1.82759 -0.00002 0.00000 -0.01090 -0.01099 1.81660 D1 -2.95392 0.00001 0.00000 -0.00114 -0.00112 -2.95504 D2 0.58773 -0.00002 0.00000 -0.00052 -0.00052 0.58720 D3 -1.14737 -0.00003 0.00000 -0.00493 -0.00490 -1.15227 D4 -1.19448 -0.00003 0.00000 -0.01317 -0.01315 -1.20763 D5 0.01740 0.00002 0.00000 0.00027 0.00027 0.01767 D6 -2.72414 0.00000 0.00000 0.00089 0.00086 -2.72328 D7 1.82395 -0.00001 0.00000 -0.00353 -0.00351 1.82043 D8 1.77683 -0.00001 0.00000 -0.01176 -0.01176 1.76507 D9 -0.00191 0.00002 0.00000 -0.00007 -0.00008 -0.00199 D10 2.96904 0.00004 0.00000 0.00291 0.00289 2.97194 D11 -2.97385 -0.00001 0.00000 -0.00160 -0.00159 -2.97544 D12 -0.00290 0.00001 0.00000 0.00139 0.00139 -0.00151 D13 -0.56099 -0.00001 0.00000 0.00563 0.00564 -0.55535 D14 -2.72065 0.00000 0.00000 0.00509 0.00514 -2.71551 D15 1.54752 -0.00003 0.00000 0.00344 0.00346 1.55098 D16 2.96626 -0.00003 0.00000 0.00629 0.00628 2.97254 D17 0.80660 -0.00002 0.00000 0.00574 0.00578 0.81238 D18 -1.20841 -0.00005 0.00000 0.00410 0.00409 -1.20432 D19 1.19441 0.00001 0.00000 0.00758 0.00759 1.20201 D20 -0.96525 0.00002 0.00000 0.00704 0.00710 -0.95815 D21 -2.98026 -0.00001 0.00000 0.00539 0.00541 -2.97485 D22 1.61928 0.00001 0.00000 0.01086 0.01087 1.63015 D23 -0.54038 0.00002 0.00000 0.01032 0.01037 -0.53001 D24 -2.55540 -0.00001 0.00000 0.00867 0.00868 -2.54672 D25 -0.94669 0.00000 0.00000 0.01190 0.01190 -0.93479 D26 1.00033 0.00000 0.00000 0.01245 0.01243 1.01276 D27 1.17683 0.00000 0.00000 0.01106 0.01106 1.18789 D28 3.12384 0.00001 0.00000 0.01161 0.01159 3.13544 D29 -3.05774 0.00001 0.00000 0.01160 0.01161 -3.04614 D30 -1.11073 0.00001 0.00000 0.01216 0.01214 -1.09859 D31 2.41989 -0.00003 0.00000 -0.00145 -0.00143 2.41846 D32 -1.75646 -0.00004 0.00000 -0.00740 -0.00736 -1.76382 D33 0.30164 -0.00002 0.00000 -0.00749 -0.00748 0.29416 D34 2.95662 -0.00001 0.00000 -0.00542 -0.00542 2.95121 D35 -0.01358 -0.00003 0.00000 -0.00842 -0.00841 -0.02199 D36 -0.58475 -0.00002 0.00000 -0.00465 -0.00464 -0.58939 D37 2.72823 -0.00004 0.00000 -0.00765 -0.00764 2.72059 D38 1.15303 -0.00003 0.00000 -0.00556 -0.00558 1.14744 D39 -1.81718 -0.00005 0.00000 -0.00856 -0.00858 -1.82575 D40 1.20489 -0.00003 0.00000 -0.01304 -0.01308 1.19182 D41 -1.76531 -0.00005 0.00000 -0.01604 -0.01607 -1.78138 D42 2.72036 0.00001 0.00000 0.01021 0.01020 2.73056 D43 -1.54725 0.00003 0.00000 0.01104 0.01104 -1.53621 D44 0.56047 0.00002 0.00000 0.00960 0.00961 0.57008 D45 -0.80656 0.00001 0.00000 0.01094 0.01094 -0.79562 D46 1.20902 0.00003 0.00000 0.01177 0.01178 1.22079 D47 -2.96645 0.00001 0.00000 0.01033 0.01035 -2.95610 D48 0.96476 0.00000 0.00000 0.00937 0.00936 0.97412 D49 2.98034 0.00002 0.00000 0.01020 0.01019 2.99053 D50 -1.19513 0.00001 0.00000 0.00876 0.00877 -1.18636 D51 0.53781 0.00001 0.00000 0.01209 0.01210 0.54991 D52 2.55339 0.00003 0.00000 0.01291 0.01293 2.56632 D53 -1.62208 0.00001 0.00000 0.01148 0.01150 -1.61057 D54 -1.00798 -0.00003 0.00000 0.01269 0.01272 -0.99525 D55 0.93932 0.00002 0.00000 0.01209 0.01210 0.95142 D56 -3.13109 -0.00003 0.00000 0.01170 0.01172 -3.11937 D57 -1.18379 0.00002 0.00000 0.01110 0.01110 -1.17269 D58 1.10313 -0.00001 0.00000 0.01116 0.01120 1.11433 D59 3.05043 0.00004 0.00000 0.01057 0.01058 3.06101 D60 -0.00043 0.00001 0.00000 -0.00916 -0.00917 -0.00960 D61 2.15861 0.00005 0.00000 -0.00576 -0.00580 2.15281 D62 -2.09324 0.00003 0.00000 -0.00674 -0.00675 -2.09999 D63 -2.16170 0.00000 0.00000 -0.00971 -0.00971 -2.17141 D64 -0.00266 0.00004 0.00000 -0.00632 -0.00633 -0.00899 D65 2.02868 0.00003 0.00000 -0.00730 -0.00729 2.02139 D66 2.09075 0.00000 0.00000 -0.00988 -0.00988 2.08087 D67 -2.03340 0.00004 0.00000 -0.00649 -0.00651 -2.03990 D68 -0.00206 0.00002 0.00000 -0.00747 -0.00746 -0.00952 D69 0.59415 -0.00003 0.00000 -0.01589 -0.01586 0.57829 D70 -1.60102 -0.00005 0.00000 -0.01748 -0.01744 -1.61846 D71 2.62143 -0.00002 0.00000 -0.01556 -0.01552 2.60591 D72 -0.40885 0.00003 0.00000 0.01002 0.01003 -0.39882 D73 0.34373 0.00007 0.00000 0.02437 0.02430 0.36803 D74 1.95183 -0.00005 0.00000 -0.00154 -0.00157 1.95026 D75 -0.00479 -0.00001 0.00000 0.00111 0.00112 -0.00367 D76 -2.68350 -0.00006 0.00000 0.00045 0.00041 -2.68309 D77 -1.19834 -0.00005 0.00000 -0.00190 -0.00191 -1.20025 D78 3.12823 0.00000 0.00000 0.00075 0.00077 3.12900 D79 0.44952 -0.00006 0.00000 0.00009 0.00007 0.44959 D80 0.00769 0.00001 0.00000 0.00079 0.00077 0.00846 D81 -3.12712 0.00001 0.00000 0.00108 0.00105 -3.12607 D82 0.00415 0.00000 0.00000 -0.01423 -0.01423 -0.01008 D83 -1.86110 0.00000 0.00000 -0.00798 -0.00801 -1.86911 D84 1.77364 -0.00001 0.00000 -0.01161 -0.01164 1.76200 D85 1.86535 0.00000 0.00000 -0.00870 -0.00866 1.85669 D86 0.00010 0.00000 0.00000 -0.00245 -0.00244 -0.00234 D87 -2.64835 -0.00001 0.00000 -0.00608 -0.00607 -2.65442 D88 -1.77171 0.00005 0.00000 -0.01055 -0.01050 -1.78220 D89 2.64623 0.00005 0.00000 -0.00429 -0.00427 2.64196 D90 -0.00222 0.00004 0.00000 -0.00793 -0.00790 -0.01012 D91 -2.43206 -0.00001 0.00000 -0.01867 -0.01860 -2.45066 D92 1.26573 -0.00007 0.00000 -0.01764 -0.01759 1.24814 D93 -1.94896 -0.00004 0.00000 0.00063 0.00065 -1.94830 D94 1.20385 -0.00005 0.00000 0.00016 0.00018 1.20403 D95 0.00463 0.00001 0.00000 0.00302 0.00301 0.00763 D96 -3.12575 0.00000 0.00000 0.00255 0.00253 -3.12321 D97 2.68688 0.00001 0.00000 0.00504 0.00505 2.69193 D98 -0.44350 0.00000 0.00000 0.00457 0.00458 -0.43892 D99 -0.00763 -0.00001 0.00000 -0.00231 -0.00230 -0.00992 D100 3.12510 -0.00001 0.00000 -0.00196 -0.00194 3.12316 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.035938 0.001800 NO RMS Displacement 0.008336 0.001200 NO Predicted change in Energy=-8.255909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081663 -1.545067 -0.042915 2 6 0 -1.801307 -1.775231 0.456229 3 6 0 -2.735027 0.773693 0.441545 4 6 0 -3.562142 -0.233325 -0.051832 5 1 0 -3.634293 -2.342413 -0.562694 6 1 0 -4.495893 0.013245 -0.579645 7 1 0 -3.002230 1.831844 0.287163 8 1 0 -1.325211 -2.759709 0.317375 9 6 0 -1.808519 0.485228 1.572630 10 1 0 -0.952617 1.211250 1.564878 11 1 0 -2.374703 0.670014 2.528418 12 6 0 -1.278955 -0.942717 1.576727 13 1 0 -0.156700 -0.934250 1.561543 14 1 0 -1.580943 -1.444011 2.538846 15 6 0 -1.284088 -1.364966 -2.300577 16 6 0 -0.732187 -0.703863 -1.085204 17 6 0 -1.208783 0.621597 -1.086044 18 6 0 -2.052084 0.781126 -2.302677 19 8 0 -2.079873 -0.440213 -3.005097 20 1 0 0.204188 -1.053565 -0.643119 21 1 0 -0.711801 1.484653 -0.636212 22 8 0 -1.189010 -2.478259 -2.790764 23 8 0 -2.682033 1.702219 -2.796348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.394057 2.714602 0.000000 4 C 1.396999 2.395024 1.393422 0.000000 5 H 1.100605 2.172496 3.395187 2.171276 0.000000 6 H 2.171741 3.395950 2.172960 1.100579 2.508339 7 H 3.393935 3.805495 1.102232 2.166413 4.306529 8 H 2.165707 1.102336 3.806302 3.394524 2.506097 9 C 2.890153 2.521127 1.490296 2.496075 3.986053 10 H 3.836029 3.296733 2.151818 3.392664 4.934215 11 H 3.466718 3.256067 2.120288 2.980557 4.496250 12 C 2.497163 1.490451 2.520883 2.892815 3.476189 13 H 3.391577 2.152603 3.289261 3.832924 4.311493 14 H 2.987953 2.120273 3.263249 3.478868 3.826608 15 C 2.891496 2.834752 3.768066 3.395142 3.082062 16 C 2.704446 2.160292 2.919847 3.049247 3.373438 17 C 3.047988 2.911096 2.164736 2.709019 3.865534 18 C 3.402607 3.769538 2.827936 2.894078 3.909913 19 O 3.316445 3.720303 3.712430 3.310845 3.464090 20 H 3.376186 2.398203 3.626893 3.899699 4.049881 21 H 3.891973 3.606563 2.400097 3.378963 4.815891 22 O 3.464630 3.378184 4.838718 4.263007 3.310916 23 O 4.276209 4.842272 3.368815 3.471785 4.717527 6 7 8 9 10 6 H 0.000000 7 H 2.507925 0.000000 8 H 4.306639 4.888320 0.000000 9 C 3.475202 2.211504 3.512673 0.000000 10 H 4.311496 2.493714 4.178948 1.122380 0.000000 11 H 3.819796 2.601320 4.213448 1.126161 1.801020 12 C 3.989046 3.511530 2.211237 1.522985 2.178580 13 H 4.930621 4.168017 2.499135 2.177969 2.288376 14 H 4.510600 4.221535 2.594493 2.169637 2.897208 15 C 3.895736 4.457354 2.966594 4.324348 4.657092 16 C 3.864624 3.669646 2.558400 3.104273 3.277069 17 C 3.381068 2.562587 3.662837 2.728888 2.727765 18 C 3.087180 2.951958 4.464363 3.894212 4.043738 19 O 3.453345 4.105114 4.121699 4.678211 4.988257 20 H 4.820049 4.412724 2.484459 3.365772 3.367913 21 H 4.060492 2.493838 4.393201 2.660944 2.231040 22 O 4.693838 5.598071 3.123827 5.310863 5.713141 23 O 3.325130 3.102800 5.607588 4.618665 4.717226 11 12 13 14 15 11 H 0.000000 12 C 2.169627 0.000000 13 H 2.903110 1.122391 0.000000 14 H 2.258155 1.126128 1.800957 0.000000 15 C 5.352549 3.900232 4.046294 4.849163 0.000000 16 C 4.200435 2.727981 2.718369 3.794988 1.489559 17 C 3.798164 3.089070 3.246114 4.188683 2.329633 18 C 4.843130 4.314990 4.633270 5.349163 2.279371 19 O 5.651488 4.678364 4.979645 5.656133 1.408825 20 H 4.436220 2.672025 2.237188 3.669338 2.249245 21 H 3.666573 3.333300 3.315019 4.406072 3.349321 22 O 6.293742 4.630438 4.732041 5.443163 1.220142 23 O 5.432589 5.299821 5.685023 6.290902 3.407001 16 17 18 19 20 16 C 0.000000 17 C 1.408541 0.000000 18 C 2.330143 1.488893 0.000000 19 O 2.360458 2.359873 1.409196 0.000000 20 H 1.092944 2.235808 3.348281 3.342465 0.000000 21 H 2.234192 1.092798 2.251314 3.344899 2.698451 22 O 2.503219 3.537735 3.406863 2.234549 2.929698 23 O 3.538241 2.502669 1.220229 2.235215 4.534425 21 22 23 21 H 0.000000 22 O 4.535912 0.000000 23 O 2.931781 4.439093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847719 -0.709090 1.431258 2 6 0 1.304593 -1.360213 0.287257 3 6 0 1.302428 1.354326 0.305619 4 6 0 0.845245 0.687875 1.440719 5 1 0 0.353185 -1.270743 2.238298 6 1 0 0.347762 1.237541 2.254139 7 1 0 1.149223 2.441222 0.205115 8 1 0 1.157050 -2.447009 0.176570 9 6 0 2.403380 0.765031 -0.507781 10 1 0 2.360893 1.159463 -1.557712 11 1 0 3.376509 1.125943 -0.070744 12 6 0 2.400244 -0.757864 -0.524019 13 1 0 2.346689 -1.128740 -1.582010 14 1 0 3.375894 -1.131966 -0.104116 15 6 0 -1.471304 -1.136605 -0.242096 16 6 0 -0.280540 -0.705993 -1.026597 17 6 0 -0.275180 0.702538 -1.025699 18 6 0 -1.463488 1.142751 -0.244074 19 8 0 -2.155249 0.005602 0.218738 20 1 0 0.131960 -1.353244 -1.804695 21 1 0 0.150851 1.345137 -1.800148 22 8 0 -1.955977 -2.214468 0.061301 23 8 0 -1.942349 2.224599 0.054684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578207 0.8580099 0.6509073 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 468.6164659798 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001369 -0.000122 0.001888 Ang= -0.27 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) = -0.514985759762E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044404 -0.000235454 0.000084815 2 6 -0.000096094 0.000015338 -0.000244198 3 6 -0.000137973 -0.000348415 -0.000267087 4 6 0.000302801 0.000403653 0.000200991 5 1 0.000030653 -0.000054338 -0.000028187 6 1 0.000031740 0.000032090 -0.000035199 7 1 -0.000056686 0.000025351 -0.000022448 8 1 -0.000001803 -0.000041267 0.000010875 9 6 0.000059304 -0.000006342 0.000067818 10 1 0.000023883 -0.000007306 -0.000002039 11 1 -0.000002187 0.000055879 -0.000001438 12 6 -0.000064079 0.000067163 0.000126830 13 1 0.000008201 -0.000098321 -0.000096330 14 1 0.000031337 -0.000009892 0.000021957 15 6 -0.000170695 0.000710096 0.000437984 16 6 -0.000185891 -0.000006815 -0.000023451 17 6 0.000078345 -0.000002796 0.000226678 18 6 0.000475169 -0.000569147 0.000283231 19 8 -0.000066850 0.000170834 -0.000036238 20 1 -0.000002109 0.000126048 0.000179985 21 1 0.000019609 0.000113099 -0.000117418 22 8 0.000113073 -0.000801889 -0.000412112 23 8 -0.000434152 0.000462429 -0.000355020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801889 RMS 0.000229172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906042 RMS 0.000098423 Search for a saddle point. Step number 51 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 23 25 26 28 29 30 31 32 34 36 37 40 42 43 44 45 46 49 50 51 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06277 0.00054 0.00292 0.00697 0.00788 Eigenvalues --- 0.00852 0.00965 0.01084 0.01148 0.01341 Eigenvalues --- 0.01670 0.01842 0.02016 0.02195 0.02394 Eigenvalues --- 0.02820 0.02999 0.03086 0.03251 0.03352 Eigenvalues --- 0.03569 0.03645 0.03695 0.04143 0.04508 Eigenvalues --- 0.04632 0.05095 0.05461 0.05725 0.06781 Eigenvalues --- 0.07090 0.07632 0.10183 0.10571 0.10870 Eigenvalues --- 0.11698 0.12732 0.14143 0.14913 0.20767 Eigenvalues --- 0.26041 0.27567 0.28932 0.30570 0.31264 Eigenvalues --- 0.31614 0.31909 0.32226 0.32358 0.32583 Eigenvalues --- 0.32816 0.34481 0.36476 0.37320 0.39608 Eigenvalues --- 0.43453 0.48298 0.49134 0.55221 0.59485 Eigenvalues --- 0.76432 1.07330 1.13872 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51105 0.48915 0.19235 0.18111 -0.16545 D87 D98 D97 D89 R23 1 -0.16411 0.15489 0.15223 0.15028 -0.14694 RFO step: Lambda0=8.628795845D-09 Lambda=-1.31007632D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00791274 RMS(Int)= 0.00004767 Iteration 2 RMS(Cart)= 0.00005577 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00018 0.00000 -0.00063 -0.00063 2.63243 R2 2.63995 0.00018 0.00000 0.00033 0.00035 2.64029 R3 2.07984 0.00004 0.00000 0.00001 0.00001 2.07985 R4 2.08311 0.00003 0.00000 0.00002 0.00002 2.08313 R5 2.81655 0.00010 0.00000 0.00010 0.00008 2.81663 R6 4.08236 -0.00005 0.00000 0.00494 0.00492 4.08728 R7 4.53195 -0.00004 0.00000 0.00286 0.00284 4.53478 R8 2.63319 -0.00036 0.00000 -0.00063 -0.00062 2.63257 R9 2.08292 0.00004 0.00000 0.00024 0.00024 2.08315 R10 2.81625 0.00009 0.00000 0.00049 0.00049 2.81674 R11 4.09076 -0.00008 0.00000 -0.00500 -0.00501 4.08575 R12 4.53553 0.00002 0.00000 -0.00253 -0.00253 4.53300 R13 2.07979 0.00000 0.00000 0.00005 0.00005 2.07985 R14 2.12099 0.00001 0.00000 0.00012 0.00012 2.12111 R15 2.12814 0.00001 0.00000 -0.00011 -0.00011 2.12802 R16 2.87802 0.00002 0.00000 -0.00006 -0.00008 2.87794 R17 2.12101 -0.00001 0.00000 0.00001 0.00002 2.12103 R18 2.12807 0.00001 0.00000 0.00001 0.00001 2.12809 R19 4.22767 -0.00007 0.00000 -0.00771 -0.00768 4.22000 R20 2.81486 0.00006 0.00000 -0.00074 -0.00074 2.81412 R21 2.66229 0.00005 0.00000 0.00031 0.00031 2.66261 R22 2.30573 0.00091 0.00000 0.00059 0.00059 2.30633 R23 2.66176 -0.00003 0.00000 -0.00009 -0.00009 2.66167 R24 2.06536 0.00006 0.00000 -0.00014 -0.00012 2.06525 R25 2.81360 0.00006 0.00000 0.00068 0.00068 2.81428 R26 2.06509 0.00002 0.00000 0.00029 0.00030 2.06538 R27 2.66299 -0.00012 0.00000 -0.00044 -0.00045 2.66255 R28 2.30590 0.00072 0.00000 0.00043 0.00043 2.30633 A1 2.06398 -0.00010 0.00000 -0.00063 -0.00065 2.06333 A2 2.10703 0.00000 0.00000 0.00013 0.00013 2.10717 A3 2.09964 0.00010 0.00000 0.00047 0.00047 2.10012 A4 2.09356 -0.00001 0.00000 0.00044 0.00044 2.09400 A5 2.09334 0.00002 0.00000 -0.00058 -0.00057 2.09277 A6 1.68830 -0.00002 0.00000 0.00042 0.00044 1.68874 A7 2.15857 0.00000 0.00000 0.00073 0.00071 2.15928 A8 2.02882 -0.00001 0.00000 0.00047 0.00048 2.02930 A9 1.71054 0.00002 0.00000 0.00009 0.00009 1.71063 A10 1.42006 0.00003 0.00000 0.00452 0.00453 1.42458 A11 1.65687 0.00000 0.00000 -0.00143 -0.00146 1.65540 A12 1.45399 -0.00003 0.00000 -0.00587 -0.00589 1.44810 A13 2.09474 -0.00002 0.00000 -0.00096 -0.00096 2.09378 A14 2.09194 0.00000 0.00000 0.00133 0.00133 2.09327 A15 1.68894 -0.00001 0.00000 -0.00043 -0.00041 1.68853 A16 2.15971 0.00000 0.00000 -0.00056 -0.00058 2.15913 A17 2.02956 0.00001 0.00000 -0.00070 -0.00070 2.02886 A18 1.71078 -0.00001 0.00000 0.00076 0.00077 1.71155 A19 1.42739 -0.00003 0.00000 -0.00336 -0.00335 1.42404 A20 1.65455 0.00004 0.00000 0.00059 0.00056 1.65511 A21 1.44454 0.00005 0.00000 0.00449 0.00447 1.44901 A22 2.06255 0.00013 0.00000 0.00064 0.00063 2.06318 A23 2.10044 -0.00003 0.00000 -0.00021 -0.00020 2.10024 A24 2.10773 -0.00010 0.00000 -0.00058 -0.00057 2.10716 A25 1.92159 0.00001 0.00000 -0.00043 -0.00043 1.92116 A26 1.87530 0.00001 0.00000 0.00031 0.00033 1.87563 A27 1.98198 -0.00005 0.00000 0.00013 0.00009 1.98208 A28 1.85783 -0.00001 0.00000 -0.00015 -0.00016 1.85768 A29 1.91915 0.00002 0.00000 -0.00032 -0.00031 1.91885 A30 1.90327 0.00002 0.00000 0.00048 0.00049 1.90375 A31 1.98212 0.00000 0.00000 -0.00023 -0.00024 1.98188 A32 1.92247 -0.00001 0.00000 -0.00092 -0.00094 1.92153 A33 1.87514 0.00000 0.00000 0.00013 0.00013 1.87527 A34 1.91831 -0.00001 0.00000 0.00076 0.00076 1.91907 A35 1.90331 0.00002 0.00000 0.00033 0.00033 1.90365 A36 1.85777 0.00000 0.00000 -0.00005 -0.00003 1.85773 A37 1.74591 0.00000 0.00000 -0.00303 -0.00311 1.74281 A38 1.90285 -0.00001 0.00000 -0.00016 -0.00016 1.90269 A39 2.35165 0.00003 0.00000 0.00045 0.00045 2.35209 A40 2.02866 -0.00002 0.00000 -0.00029 -0.00030 2.02836 A41 1.75048 -0.00003 0.00000 -0.00555 -0.00551 1.74497 A42 1.87513 0.00006 0.00000 0.00244 0.00241 1.87753 A43 1.86690 0.00000 0.00000 0.00065 0.00065 1.86754 A44 2.10071 0.00005 0.00000 0.00282 0.00281 2.10352 A45 2.20337 -0.00006 0.00000 -0.00160 -0.00158 2.20178 A46 1.87995 -0.00005 0.00000 -0.00237 -0.00241 1.87755 A47 1.74139 0.00001 0.00000 0.00534 0.00538 1.74677 A48 1.86812 -0.00003 0.00000 -0.00067 -0.00067 1.86744 A49 2.20069 0.00007 0.00000 0.00073 0.00074 2.20143 A50 2.10520 -0.00004 0.00000 -0.00190 -0.00192 2.10328 A51 1.90246 0.00005 0.00000 0.00024 0.00024 1.90270 A52 2.35164 0.00011 0.00000 0.00025 0.00025 2.35189 A53 2.02905 -0.00016 0.00000 -0.00049 -0.00049 2.02856 A54 1.88440 -0.00001 0.00000 -0.00005 -0.00005 1.88436 A55 0.96357 0.00003 0.00000 0.00011 0.00011 0.96368 A56 1.81660 0.00004 0.00000 0.01057 0.01050 1.82711 D1 -2.95504 0.00001 0.00000 0.00175 0.00176 -2.95328 D2 0.58720 0.00001 0.00000 0.00069 0.00067 0.58788 D3 -1.15227 0.00002 0.00000 0.00223 0.00225 -1.15002 D4 -1.20763 0.00004 0.00000 0.00890 0.00892 -1.19871 D5 0.01767 -0.00001 0.00000 0.00151 0.00151 0.01918 D6 -2.72328 -0.00001 0.00000 0.00044 0.00042 -2.72285 D7 1.82043 0.00000 0.00000 0.00199 0.00200 1.82243 D8 1.76507 0.00002 0.00000 0.00866 0.00867 1.77375 D9 -0.00199 0.00000 0.00000 0.00305 0.00305 0.00105 D10 2.97194 -0.00001 0.00000 0.00204 0.00204 2.97397 D11 -2.97544 0.00004 0.00000 0.00332 0.00333 -2.97211 D12 -0.00151 0.00002 0.00000 0.00232 0.00232 0.00081 D13 -0.55535 -0.00002 0.00000 -0.00918 -0.00917 -0.56452 D14 -2.71551 0.00000 0.00000 -0.00929 -0.00927 -2.72478 D15 1.55098 0.00001 0.00000 -0.00882 -0.00881 1.54216 D16 2.97254 -0.00002 0.00000 -0.01021 -0.01022 2.96232 D17 0.81238 0.00000 0.00000 -0.01033 -0.01032 0.80206 D18 -1.20432 0.00001 0.00000 -0.00986 -0.00986 -1.21419 D19 1.20201 -0.00004 0.00000 -0.00966 -0.00965 1.19236 D20 -0.95815 -0.00002 0.00000 -0.00977 -0.00975 -0.96790 D21 -2.97485 -0.00001 0.00000 -0.00930 -0.00929 -2.98414 D22 1.63015 -0.00003 0.00000 -0.01212 -0.01212 1.61802 D23 -0.53001 -0.00001 0.00000 -0.01223 -0.01222 -0.54223 D24 -2.54672 0.00000 0.00000 -0.01176 -0.01176 -2.55848 D25 -0.93479 0.00001 0.00000 -0.00994 -0.00993 -0.94472 D26 1.01276 0.00002 0.00000 -0.01072 -0.01072 1.00203 D27 1.18789 0.00000 0.00000 -0.00936 -0.00935 1.17854 D28 3.13544 0.00000 0.00000 -0.01014 -0.01014 3.12530 D29 -3.04614 -0.00001 0.00000 -0.00915 -0.00915 -3.05528 D30 -1.09859 0.00000 0.00000 -0.00993 -0.00993 -1.10852 D31 2.41846 0.00000 0.00000 0.00227 0.00226 2.42072 D32 -1.76382 0.00001 0.00000 0.00606 0.00606 -1.75776 D33 0.29416 0.00000 0.00000 0.00696 0.00695 0.30111 D34 2.95121 -0.00001 0.00000 0.00272 0.00272 2.95392 D35 -0.02199 0.00000 0.00000 0.00369 0.00369 -0.01830 D36 -0.58939 -0.00002 0.00000 0.00161 0.00162 -0.58777 D37 2.72059 -0.00001 0.00000 0.00258 0.00260 2.72319 D38 1.14744 0.00002 0.00000 0.00233 0.00231 1.14976 D39 -1.82575 0.00003 0.00000 0.00330 0.00329 -1.82246 D40 1.19182 0.00004 0.00000 0.00858 0.00856 1.20038 D41 -1.78138 0.00006 0.00000 0.00955 0.00954 -1.77184 D42 2.73056 -0.00001 0.00000 -0.01076 -0.01077 2.71979 D43 -1.53621 -0.00001 0.00000 -0.01100 -0.01100 -1.54721 D44 0.57008 -0.00001 0.00000 -0.01011 -0.01011 0.55997 D45 -0.79562 -0.00002 0.00000 -0.01191 -0.01191 -0.80753 D46 1.22079 -0.00003 0.00000 -0.01214 -0.01214 1.20866 D47 -2.95610 -0.00003 0.00000 -0.01125 -0.01124 -2.96734 D48 0.97412 -0.00002 0.00000 -0.01087 -0.01088 0.96324 D49 2.99053 -0.00003 0.00000 -0.01111 -0.01111 2.97942 D50 -1.18636 -0.00002 0.00000 -0.01022 -0.01022 -1.19658 D51 0.54991 -0.00003 0.00000 -0.01317 -0.01317 0.53674 D52 2.56632 -0.00004 0.00000 -0.01341 -0.01340 2.55292 D53 -1.61057 -0.00003 0.00000 -0.01252 -0.01250 -1.62308 D54 -0.99525 0.00003 0.00000 -0.01078 -0.01077 -1.00602 D55 0.95142 -0.00001 0.00000 -0.01006 -0.01005 0.94137 D56 -3.11937 0.00005 0.00000 -0.00986 -0.00985 -3.12922 D57 -1.17269 0.00001 0.00000 -0.00913 -0.00913 -1.18183 D58 1.11433 0.00003 0.00000 -0.00939 -0.00938 1.10495 D59 3.06101 -0.00001 0.00000 -0.00866 -0.00866 3.05235 D60 -0.00960 0.00000 0.00000 0.01278 0.01277 0.00317 D61 2.15281 -0.00002 0.00000 0.01198 0.01195 2.16476 D62 -2.09999 -0.00002 0.00000 0.01254 0.01253 -2.08746 D63 -2.17141 0.00001 0.00000 0.01349 0.01350 -2.15791 D64 -0.00899 -0.00002 0.00000 0.01270 0.01268 0.00369 D65 2.02139 -0.00001 0.00000 0.01325 0.01326 2.03465 D66 2.08087 0.00000 0.00000 0.01358 0.01358 2.09445 D67 -2.03990 -0.00002 0.00000 0.01278 0.01276 -2.02714 D68 -0.00952 -0.00002 0.00000 0.01334 0.01334 0.00382 D69 0.57829 0.00001 0.00000 0.01443 0.01443 0.59272 D70 -1.61846 0.00003 0.00000 0.01484 0.01486 -1.60360 D71 2.60591 0.00001 0.00000 0.01408 0.01409 2.62000 D72 -0.39882 -0.00002 0.00000 -0.00917 -0.00915 -0.40797 D73 0.36803 -0.00006 0.00000 -0.02049 -0.02053 0.34750 D74 1.95026 0.00004 0.00000 -0.00164 -0.00166 1.94860 D75 -0.00367 -0.00001 0.00000 -0.00228 -0.00228 -0.00595 D76 -2.68309 0.00003 0.00000 -0.00528 -0.00530 -2.68839 D77 -1.20025 0.00000 0.00000 -0.00283 -0.00284 -1.20309 D78 3.12900 -0.00005 0.00000 -0.00347 -0.00346 3.12555 D79 0.44959 -0.00002 0.00000 -0.00646 -0.00648 0.44311 D80 0.00846 0.00000 0.00000 0.00090 0.00089 0.00935 D81 -3.12607 0.00004 0.00000 0.00184 0.00182 -3.12425 D82 -0.01008 0.00000 0.00000 0.01238 0.01238 0.00230 D83 -1.86911 0.00002 0.00000 0.00761 0.00759 -1.86151 D84 1.76200 0.00005 0.00000 0.01208 0.01207 1.77407 D85 1.85669 -0.00001 0.00000 0.00741 0.00744 1.86412 D86 -0.00234 0.00001 0.00000 0.00265 0.00265 0.00031 D87 -2.65442 0.00004 0.00000 0.00712 0.00712 -2.64730 D88 -1.78220 -0.00001 0.00000 0.01221 0.01224 -1.76996 D89 2.64196 0.00001 0.00000 0.00744 0.00745 2.64941 D90 -0.01012 0.00004 0.00000 0.01191 0.01193 0.00181 D91 -2.45066 0.00004 0.00000 0.01665 0.01670 -2.43397 D92 1.24814 0.00006 0.00000 0.01205 0.01208 1.26022 D93 -1.94830 0.00004 0.00000 -0.00154 -0.00152 -1.94982 D94 1.20403 0.00002 0.00000 -0.00210 -0.00209 1.20195 D95 0.00763 -0.00001 0.00000 -0.00219 -0.00220 0.00543 D96 -3.12321 -0.00003 0.00000 -0.00276 -0.00277 -3.12599 D97 2.69193 0.00000 0.00000 -0.00550 -0.00550 2.68643 D98 -0.43892 -0.00003 0.00000 -0.00607 -0.00607 -0.44498 D99 -0.00992 0.00001 0.00000 0.00075 0.00076 -0.00916 D100 3.12316 0.00003 0.00000 0.00120 0.00122 3.12438 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.033391 0.001800 NO RMS Displacement 0.007914 0.001200 NO Predicted change in Energy=-6.604531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084072 -1.542925 -0.045368 2 6 0 -1.804643 -1.776678 0.453564 3 6 0 -2.732379 0.774294 0.444418 4 6 0 -3.561922 -0.230005 -0.049500 5 1 0 -3.637582 -2.337445 -0.568539 6 1 0 -4.495959 0.019926 -0.575280 7 1 0 -3.000580 1.833040 0.295035 8 1 0 -1.328836 -2.760665 0.310247 9 6 0 -1.801420 0.482851 1.571418 10 1 0 -0.939798 1.202031 1.555199 11 1 0 -2.359996 0.676359 2.529882 12 6 0 -1.282777 -0.949042 1.577953 13 1 0 -0.160412 -0.949957 1.568911 14 1 0 -1.594178 -1.448800 2.537875 15 6 0 -1.275963 -1.364455 -2.296457 16 6 0 -0.731252 -0.696238 -1.082210 17 6 0 -1.214617 0.626703 -1.088299 18 6 0 -2.058574 0.776226 -2.306190 19 8 0 -2.077280 -0.447189 -3.004814 20 1 0 0.204021 -1.038879 -0.632483 21 1 0 -0.720784 1.495320 -0.645376 22 8 0 -1.171340 -2.478162 -2.784538 23 8 0 -2.695529 1.690970 -2.803223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393022 0.000000 3 C 2.394386 2.714449 0.000000 4 C 1.397182 2.394430 1.393095 0.000000 5 H 1.100610 2.172284 3.395349 2.171734 0.000000 6 H 2.171805 3.395510 2.172342 1.100607 2.508795 7 H 3.394111 3.805977 1.102356 2.165633 4.306330 8 H 2.165688 1.102344 3.805768 3.394161 2.506330 9 C 2.891878 2.520928 1.490554 2.496979 3.988104 10 H 3.833342 3.291544 2.151776 3.391360 4.931145 11 H 3.475833 3.261426 2.120712 2.986524 4.507266 12 C 2.496503 1.490495 2.521138 2.891386 3.475657 13 H 3.391945 2.151967 3.294320 3.835082 4.310978 14 H 2.983586 2.120414 3.258867 3.471597 3.822957 15 C 2.892838 2.830556 3.769322 3.400206 3.083772 16 C 2.706970 2.162897 2.915059 3.049026 3.377006 17 C 3.047927 2.915770 2.162084 2.706085 3.863558 18 C 3.397267 3.768028 2.831936 2.892267 3.899697 19 O 3.312491 3.715138 3.717308 3.314395 3.455871 20 H 3.377917 2.399704 3.615212 3.895700 4.055648 21 H 3.895649 3.617788 2.398759 3.376964 4.817022 22 O 3.469332 3.373197 4.841640 4.271947 3.318554 23 O 4.267882 4.839930 3.374733 3.467532 4.702064 6 7 8 9 10 6 H 0.000000 7 H 2.506190 0.000000 8 H 4.306567 4.888464 0.000000 9 C 3.476083 2.211368 3.512020 0.000000 10 H 4.310753 2.496599 4.171836 1.122442 0.000000 11 H 3.825607 2.596690 4.219384 1.126102 1.800917 12 C 3.987461 3.512364 2.211600 1.522942 2.178364 13 H 4.933072 4.175450 2.495618 2.178498 2.288817 14 H 4.502136 4.216488 2.598792 2.169854 2.901857 15 C 3.904784 4.462522 2.957551 4.318460 4.640594 16 C 3.865604 3.666593 2.560840 3.094714 3.256201 17 C 3.376178 2.560962 3.666503 2.727476 2.719303 18 C 3.083648 2.961521 4.459580 3.897184 4.042684 19 O 3.459891 4.115936 4.111201 4.677924 4.980714 20 H 4.818107 4.402008 2.490570 3.345839 3.334059 21 H 4.053844 2.489156 4.404129 2.665904 2.230810 22 O 4.708966 5.605029 3.111641 5.304616 5.694801 23 O 3.316273 3.116479 5.601661 4.625631 4.724139 11 12 13 14 15 11 H 0.000000 12 C 2.169907 0.000000 13 H 2.899403 1.122402 0.000000 14 H 2.258947 1.126135 1.800950 0.000000 15 C 5.351036 3.896622 4.044420 4.845528 0.000000 16 C 4.193333 2.728472 2.723725 3.796842 1.489167 17 C 3.795470 3.097825 3.264655 4.195346 2.329832 18 C 4.846485 4.320298 4.647487 5.350829 2.279273 19 O 5.654657 4.678124 4.984589 5.653143 1.408991 20 H 4.417779 2.665458 2.233127 3.667796 2.250592 21 H 3.666057 3.351706 3.346112 4.423093 3.348523 22 O 6.293406 4.624063 4.723337 5.437505 1.220456 23 O 5.439120 5.306622 5.702357 6.292731 3.406993 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329820 1.489254 0.000000 19 O 2.360132 2.360182 1.408960 0.000000 20 H 1.092883 2.234830 3.348916 3.344008 0.000000 21 H 2.234695 1.092954 2.250574 3.343706 2.697702 22 O 2.503368 3.538261 3.406911 2.234749 2.931638 23 O 3.538225 2.503343 1.220455 2.234859 4.535591 21 22 23 21 H 0.000000 22 O 4.535149 0.000000 23 O 2.931587 4.439050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845649 -0.696127 1.436994 2 6 0 1.302733 -1.356816 0.298981 3 6 0 1.304429 1.357629 0.294763 4 6 0 0.847109 0.701053 1.435149 5 1 0 0.348023 -1.250287 2.247314 6 1 0 0.351337 1.258504 2.244342 7 1 0 1.155667 2.444709 0.188386 8 1 0 1.151319 -2.443749 0.194984 9 6 0 2.401495 0.759811 -0.518139 10 1 0 2.350209 1.139645 -1.573115 11 1 0 3.376772 1.129395 -0.093465 12 6 0 2.402015 -0.763124 -0.513843 13 1 0 2.354882 -1.149159 -1.566716 14 1 0 3.375973 -1.129529 -0.083339 15 6 0 -1.466900 -1.139956 -0.243375 16 6 0 -0.277299 -0.704203 -1.026054 17 6 0 -0.277689 0.704290 -1.026093 18 6 0 -1.467395 1.139317 -0.243005 19 8 0 -2.155050 -0.000525 0.218579 20 1 0 0.143176 -1.348847 -1.801958 21 1 0 0.141164 1.348854 -1.803042 22 8 0 -1.949216 -2.219937 0.057502 23 8 0 -1.949909 2.219113 0.058212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578257 0.8580103 0.6509133 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 468.6177287271 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001719 0.000026 -0.000747 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044805246E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 6 -0.000006984 -0.000078122 0.000014686 2 6 0.000028090 -0.000003614 -0.000031580 3 6 -0.000048530 -0.000020427 0.000018783 4 6 0.000030243 0.000077641 0.000030985 5 1 -0.000004953 -0.000011553 -0.000015307 6 1 -0.000002162 0.000004359 -0.000021159 7 1 0.000009404 0.000011401 -0.000017426 8 1 -0.000000209 -0.000012103 0.000013159 9 6 0.000011917 0.000020273 -0.000008076 10 1 -0.000000827 0.000006384 0.000009998 11 1 -0.000009619 -0.000000209 -0.000002589 12 6 -0.000015627 -0.000010355 0.000003352 13 1 0.000002466 0.000009171 -0.000016892 14 1 0.000013968 -0.000008767 0.000004277 15 6 -0.000033666 0.000204140 0.000090462 16 6 -0.000055143 0.000020131 0.000025586 17 6 0.000075743 -0.000012554 0.000024815 18 6 0.000113390 -0.000161597 0.000098234 19 8 -0.000010320 0.000026529 -0.000008574 20 1 0.000015412 -0.000003878 0.000004324 21 1 -0.000011906 0.000010085 -0.000010435 22 8 0.000023381 -0.000226796 -0.000095752 23 8 -0.000124066 0.000159860 -0.000110871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226796 RMS 0.000060061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247256 RMS 0.000026508 Search for a saddle point. Step number 52 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 23 25 26 29 30 31 32 33 34 36 37 40 42 43 44 45 46 49 50 51 52 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06306 0.00089 0.00239 0.00735 0.00775 Eigenvalues --- 0.00856 0.00965 0.01067 0.01128 0.01358 Eigenvalues --- 0.01672 0.01858 0.02023 0.02202 0.02397 Eigenvalues --- 0.02834 0.02999 0.03087 0.03250 0.03352 Eigenvalues --- 0.03571 0.03644 0.03695 0.04159 0.04502 Eigenvalues --- 0.04616 0.05093 0.05463 0.05750 0.06782 Eigenvalues --- 0.07084 0.07632 0.10183 0.10571 0.10869 Eigenvalues --- 0.11697 0.12750 0.14146 0.14931 0.20776 Eigenvalues --- 0.26048 0.27567 0.28942 0.30560 0.31268 Eigenvalues --- 0.31620 0.31911 0.32226 0.32361 0.32585 Eigenvalues --- 0.32817 0.34506 0.36483 0.37379 0.39641 Eigenvalues --- 0.43506 0.48336 0.49196 0.55224 0.59690 Eigenvalues --- 0.76470 1.08080 1.14019 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.51031 0.48881 0.19140 0.17964 -0.16685 D87 D98 D97 D89 R23 1 -0.16550 0.15556 0.15334 0.14937 -0.14584 RFO step: Lambda0=3.220739418D-09 Lambda=-6.95212815D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170101 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00001 0.00000 0.00004 0.00004 2.63247 R2 2.64029 0.00007 0.00000 0.00012 0.00012 2.64041 R3 2.07985 0.00002 0.00000 0.00004 0.00004 2.07990 R4 2.08313 0.00001 0.00000 0.00005 0.00005 2.08318 R5 2.81663 0.00001 0.00000 0.00006 0.00006 2.81669 R6 4.08728 0.00000 0.00000 -0.00106 -0.00107 4.08622 R7 4.53478 0.00000 0.00000 -0.00097 -0.00097 4.53381 R8 2.63257 -0.00002 0.00000 -0.00014 -0.00014 2.63243 R9 2.08315 0.00001 0.00000 0.00000 0.00000 2.08316 R10 2.81674 0.00000 0.00000 -0.00004 -0.00004 2.81670 R11 4.08575 0.00000 0.00000 0.00054 0.00054 4.08628 R12 4.53300 0.00000 0.00000 0.00105 0.00105 4.53404 R13 2.07985 0.00001 0.00000 0.00004 0.00004 2.07989 R14 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12108 R15 2.12802 0.00000 0.00000 0.00002 0.00002 2.12805 R16 2.87794 0.00003 0.00000 0.00005 0.00005 2.87799 R17 2.12103 0.00000 0.00000 0.00005 0.00005 2.12108 R18 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12806 R19 4.22000 -0.00001 0.00000 -0.00147 -0.00147 4.21853 R20 2.81412 0.00002 0.00000 0.00011 0.00011 2.81423 R21 2.66261 0.00001 0.00000 -0.00004 -0.00004 2.66257 R22 2.30633 0.00025 0.00000 0.00027 0.00027 2.30660 R23 2.66167 -0.00001 0.00000 0.00000 0.00000 2.66167 R24 2.06525 0.00001 0.00000 0.00008 0.00008 2.06533 R25 2.81428 0.00002 0.00000 -0.00008 -0.00008 2.81420 R26 2.06538 0.00000 0.00000 -0.00002 -0.00002 2.06536 R27 2.66255 -0.00001 0.00000 -0.00001 -0.00001 2.66253 R28 2.30633 0.00023 0.00000 0.00028 0.00028 2.30660 A1 2.06333 -0.00002 0.00000 -0.00013 -0.00013 2.06320 A2 2.10717 0.00001 0.00000 0.00005 0.00005 2.10722 A3 2.10012 0.00001 0.00000 0.00002 0.00002 2.10014 A4 2.09400 0.00000 0.00000 -0.00016 -0.00016 2.09384 A5 2.09277 0.00000 0.00000 0.00030 0.00030 2.09307 A6 1.68874 0.00000 0.00000 -0.00027 -0.00027 1.68847 A7 2.15928 0.00000 0.00000 -0.00025 -0.00025 2.15903 A8 2.02930 0.00000 0.00000 -0.00021 -0.00021 2.02909 A9 1.71063 0.00001 0.00000 0.00049 0.00049 1.71111 A10 1.42458 0.00000 0.00000 -0.00039 -0.00039 1.42419 A11 1.65540 -0.00001 0.00000 -0.00005 -0.00005 1.65535 A12 1.44810 0.00000 0.00000 0.00070 0.00070 1.44880 A13 2.09378 0.00000 0.00000 0.00007 0.00007 2.09385 A14 2.09327 0.00000 0.00000 -0.00024 -0.00024 2.09303 A15 1.68853 0.00000 0.00000 0.00013 0.00013 1.68866 A16 2.15913 -0.00001 0.00000 0.00010 0.00010 2.15923 A17 2.02886 0.00000 0.00000 0.00027 0.00027 2.02912 A18 1.71155 0.00000 0.00000 -0.00048 -0.00048 1.71107 A19 1.42404 -0.00001 0.00000 0.00031 0.00031 1.42435 A20 1.65511 0.00000 0.00000 0.00010 0.00010 1.65521 A21 1.44901 0.00000 0.00000 -0.00054 -0.00054 1.44847 A22 2.06318 0.00002 0.00000 0.00011 0.00011 2.06330 A23 2.10024 -0.00001 0.00000 -0.00017 -0.00017 2.10007 A24 2.10716 -0.00001 0.00000 0.00003 0.00003 2.10718 A25 1.92116 0.00000 0.00000 0.00015 0.00015 1.92131 A26 1.87563 0.00000 0.00000 -0.00014 -0.00014 1.87549 A27 1.98208 0.00000 0.00000 -0.00012 -0.00013 1.98195 A28 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A29 1.91885 0.00000 0.00000 0.00006 0.00006 1.91891 A30 1.90375 0.00000 0.00000 0.00003 0.00003 1.90378 A31 1.98188 0.00001 0.00000 0.00012 0.00012 1.98200 A32 1.92153 0.00000 0.00000 -0.00018 -0.00018 1.92135 A33 1.87527 0.00000 0.00000 0.00018 0.00018 1.87545 A34 1.91907 -0.00001 0.00000 -0.00021 -0.00021 1.91886 A35 1.90365 0.00001 0.00000 0.00012 0.00012 1.90377 A36 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A37 1.74281 0.00000 0.00000 0.00131 0.00131 1.74411 A38 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272 A39 2.35209 0.00000 0.00000 -0.00005 -0.00005 2.35204 A40 2.02836 0.00001 0.00000 0.00002 0.00002 2.02839 A41 1.74497 -0.00001 0.00000 0.00087 0.00087 1.74583 A42 1.87753 0.00002 0.00000 0.00005 0.00005 1.87759 A43 1.86754 0.00000 0.00000 -0.00007 -0.00007 1.86747 A44 2.10352 0.00000 0.00000 -0.00020 -0.00020 2.10333 A45 2.20178 0.00000 0.00000 -0.00014 -0.00014 2.20165 A46 1.87755 0.00000 0.00000 0.00000 0.00000 1.87754 A47 1.74677 -0.00001 0.00000 -0.00116 -0.00116 1.74561 A48 1.86744 0.00000 0.00000 0.00004 0.00004 1.86748 A49 2.20143 0.00002 0.00000 0.00028 0.00028 2.20172 A50 2.10328 -0.00001 0.00000 0.00004 0.00004 2.10332 A51 1.90270 0.00000 0.00000 0.00004 0.00004 1.90273 A52 2.35189 0.00002 0.00000 0.00020 0.00020 2.35209 A53 2.02856 -0.00003 0.00000 -0.00024 -0.00024 2.02832 A54 1.88436 0.00000 0.00000 -0.00003 -0.00003 1.88433 A55 0.96368 0.00000 0.00000 0.00024 0.00024 0.96392 A56 1.82711 0.00000 0.00000 -0.00171 -0.00171 1.82540 D1 -2.95328 0.00000 0.00000 -0.00040 -0.00040 -2.95368 D2 0.58788 0.00000 0.00000 -0.00019 -0.00019 0.58768 D3 -1.15002 0.00001 0.00000 -0.00004 -0.00003 -1.15005 D4 -1.19871 0.00001 0.00000 -0.00125 -0.00124 -1.19995 D5 0.01918 -0.00001 0.00000 -0.00080 -0.00080 0.01837 D6 -2.72285 -0.00001 0.00000 -0.00059 -0.00059 -2.72345 D7 1.82243 0.00000 0.00000 -0.00044 -0.00044 1.82200 D8 1.77375 0.00000 0.00000 -0.00165 -0.00165 1.77210 D9 0.00105 0.00000 0.00000 -0.00090 -0.00090 0.00015 D10 2.97397 -0.00001 0.00000 -0.00111 -0.00111 2.97286 D11 -2.97211 0.00000 0.00000 -0.00051 -0.00051 -2.97262 D12 0.00081 0.00000 0.00000 -0.00071 -0.00071 0.00010 D13 -0.56452 0.00000 0.00000 0.00232 0.00232 -0.56220 D14 -2.72478 0.00000 0.00000 0.00264 0.00264 -2.72213 D15 1.54216 0.00001 0.00000 0.00267 0.00267 1.54483 D16 2.96232 0.00000 0.00000 0.00252 0.00252 2.96483 D17 0.80206 0.00000 0.00000 0.00284 0.00284 0.80490 D18 -1.21419 0.00001 0.00000 0.00287 0.00287 -1.21132 D19 1.19236 -0.00001 0.00000 0.00203 0.00203 1.19439 D20 -0.96790 0.00000 0.00000 0.00236 0.00236 -0.96554 D21 -2.98414 0.00000 0.00000 0.00238 0.00238 -2.98176 D22 1.61802 0.00000 0.00000 0.00254 0.00254 1.62056 D23 -0.54223 0.00000 0.00000 0.00286 0.00286 -0.53937 D24 -2.55848 0.00000 0.00000 0.00289 0.00289 -2.55559 D25 -0.94472 0.00001 0.00000 0.00207 0.00207 -0.94266 D26 1.00203 0.00001 0.00000 0.00236 0.00236 1.00439 D27 1.17854 0.00001 0.00000 0.00195 0.00195 1.18049 D28 3.12530 0.00001 0.00000 0.00224 0.00224 3.12754 D29 -3.05528 0.00001 0.00000 0.00181 0.00181 -3.05347 D30 -1.10852 0.00001 0.00000 0.00210 0.00210 -1.10642 D31 2.42072 0.00000 0.00000 -0.00059 -0.00059 2.42013 D32 -1.75776 0.00000 0.00000 -0.00110 -0.00110 -1.75886 D33 0.30111 0.00000 0.00000 -0.00139 -0.00139 0.29972 D34 2.95392 -0.00001 0.00000 -0.00046 -0.00046 2.95346 D35 -0.01830 0.00000 0.00000 -0.00024 -0.00024 -0.01854 D36 -0.58777 0.00000 0.00000 -0.00014 -0.00014 -0.58791 D37 2.72319 0.00001 0.00000 0.00009 0.00009 2.72328 D38 1.14976 0.00000 0.00000 0.00001 0.00001 1.14976 D39 -1.82246 0.00000 0.00000 0.00023 0.00023 -1.82223 D40 1.20038 0.00000 0.00000 -0.00102 -0.00102 1.19936 D41 -1.77184 0.00001 0.00000 -0.00080 -0.00080 -1.77264 D42 2.71979 0.00000 0.00000 0.00237 0.00237 2.72217 D43 -1.54721 0.00000 0.00000 0.00241 0.00241 -1.54480 D44 0.55997 0.00000 0.00000 0.00227 0.00227 0.56225 D45 -0.80753 0.00001 0.00000 0.00265 0.00265 -0.80488 D46 1.20866 0.00001 0.00000 0.00269 0.00269 1.21134 D47 -2.96734 0.00001 0.00000 0.00255 0.00255 -2.96480 D48 0.96324 0.00000 0.00000 0.00221 0.00221 0.96545 D49 2.97942 0.00000 0.00000 0.00225 0.00225 2.98167 D50 -1.19658 0.00000 0.00000 0.00211 0.00211 -1.19447 D51 0.53674 0.00000 0.00000 0.00265 0.00265 0.53939 D52 2.55292 0.00000 0.00000 0.00269 0.00269 2.55561 D53 -1.62308 0.00000 0.00000 0.00255 0.00255 -1.62053 D54 -1.00602 0.00001 0.00000 0.00229 0.00229 -1.00373 D55 0.94137 0.00000 0.00000 0.00185 0.00185 0.94323 D56 -3.12922 0.00001 0.00000 0.00230 0.00230 -3.12693 D57 -1.18183 0.00000 0.00000 0.00186 0.00186 -1.17997 D58 1.10495 0.00000 0.00000 0.00209 0.00208 1.10704 D59 3.05235 0.00000 0.00000 0.00165 0.00165 3.05400 D60 0.00317 0.00000 0.00000 -0.00316 -0.00316 0.00000 D61 2.16476 0.00000 0.00000 -0.00347 -0.00347 2.16129 D62 -2.08746 -0.00001 0.00000 -0.00355 -0.00355 -2.09101 D63 -2.15791 0.00000 0.00000 -0.00331 -0.00331 -2.16122 D64 0.00369 0.00000 0.00000 -0.00362 -0.00362 0.00007 D65 2.03465 -0.00001 0.00000 -0.00370 -0.00370 2.03095 D66 2.09445 0.00000 0.00000 -0.00340 -0.00340 2.09105 D67 -2.02714 -0.00001 0.00000 -0.00371 -0.00371 -2.03085 D68 0.00382 -0.00001 0.00000 -0.00379 -0.00379 0.00003 D69 0.59272 0.00000 0.00000 -0.00290 -0.00290 0.58982 D70 -1.60360 0.00000 0.00000 -0.00277 -0.00277 -1.60637 D71 2.62000 -0.00001 0.00000 -0.00279 -0.00279 2.61720 D72 -0.40797 0.00000 0.00000 0.00180 0.00180 -0.40616 D73 0.34750 0.00001 0.00000 0.00412 0.00412 0.35162 D74 1.94860 0.00001 0.00000 0.00067 0.00067 1.94927 D75 -0.00595 0.00000 0.00000 0.00029 0.00029 -0.00566 D76 -2.68839 0.00000 0.00000 0.00111 0.00111 -2.68727 D77 -1.20309 0.00001 0.00000 0.00049 0.00049 -1.20260 D78 3.12555 -0.00001 0.00000 0.00011 0.00011 3.12566 D79 0.44311 0.00000 0.00000 0.00093 0.00093 0.44404 D80 0.00935 0.00000 0.00000 -0.00007 -0.00007 0.00928 D81 -3.12425 0.00000 0.00000 0.00007 0.00007 -3.12418 D82 0.00230 0.00000 0.00000 -0.00264 -0.00264 -0.00034 D83 -1.86151 0.00000 0.00000 -0.00135 -0.00135 -1.86286 D84 1.77407 0.00000 0.00000 -0.00209 -0.00210 1.77197 D85 1.86412 -0.00001 0.00000 -0.00167 -0.00167 1.86245 D86 0.00031 0.00000 0.00000 -0.00038 -0.00038 -0.00007 D87 -2.64730 0.00000 0.00000 -0.00113 -0.00113 -2.64842 D88 -1.76996 -0.00001 0.00000 -0.00257 -0.00257 -1.77253 D89 2.64941 0.00000 0.00000 -0.00128 -0.00128 2.64813 D90 0.00181 0.00000 0.00000 -0.00203 -0.00203 -0.00022 D91 -2.43397 0.00000 0.00000 -0.00312 -0.00312 -2.43708 D92 1.26022 0.00001 0.00000 -0.00214 -0.00214 1.25808 D93 -1.94982 0.00000 0.00000 0.00080 0.00080 -1.94902 D94 1.20195 0.00000 0.00000 0.00072 0.00073 1.20267 D95 0.00543 0.00000 0.00000 0.00035 0.00035 0.00578 D96 -3.12599 0.00000 0.00000 0.00027 0.00027 -3.12572 D97 2.68643 0.00001 0.00000 0.00113 0.00113 2.68756 D98 -0.44498 0.00001 0.00000 0.00105 0.00105 -0.44394 D99 -0.00916 0.00000 0.00000 -0.00017 -0.00016 -0.00933 D100 3.12438 0.00000 0.00000 -0.00010 -0.00010 3.12428 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007462 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-3.459975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083623 -1.543611 -0.044897 2 6 0 -1.804119 -1.776622 0.454240 3 6 0 -2.732718 0.774048 0.443721 4 6 0 -3.561612 -0.230678 -0.050207 5 1 0 -3.636884 -2.338617 -0.567643 6 1 0 -4.495183 0.018714 -0.577119 7 1 0 -3.000714 1.832671 0.293088 8 1 0 -1.328388 -2.760846 0.312104 9 6 0 -1.802891 0.483224 1.571787 10 1 0 -0.942477 1.203873 1.557620 11 1 0 -2.363348 0.674852 2.529545 12 6 0 -1.281908 -0.947849 1.577675 13 1 0 -0.159535 -0.946716 1.566539 14 1 0 -1.590570 -1.447977 2.538270 15 6 0 -1.278069 -1.364496 -2.296847 16 6 0 -0.731762 -0.697645 -1.082492 17 6 0 -1.213326 0.625959 -1.087734 18 6 0 -2.057246 0.777392 -2.305362 19 8 0 -2.078157 -0.445668 -3.004528 20 1 0 0.203716 -1.041503 -0.634017 21 1 0 -0.718798 1.493702 -0.643904 22 8 0 -1.175289 -2.478273 -2.785516 23 8 0 -2.692974 1.693346 -2.802097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394457 2.714465 0.000000 4 C 1.397246 2.394409 1.393020 0.000000 5 H 1.100634 2.172352 3.395446 2.171822 0.000000 6 H 2.171779 3.395403 2.172309 1.100631 2.508740 7 H 3.394170 3.805890 1.102359 2.165610 4.306415 8 H 2.165632 1.102371 3.805909 3.394159 2.506270 9 C 2.891713 2.521074 1.490533 2.496722 3.987916 10 H 3.834219 3.292904 2.151856 3.391594 4.932120 11 H 3.473922 3.260269 2.120598 2.985120 4.505049 12 C 2.496768 1.490528 2.521037 2.891606 3.475994 13 H 3.391652 2.151885 3.292874 3.834151 4.310926 14 H 2.985148 2.120564 3.260220 3.473765 3.824570 15 C 2.891952 2.831087 3.768300 3.398162 3.082704 16 C 2.706199 2.162333 2.915309 3.048233 3.376032 17 C 3.048369 2.915324 2.162368 2.706425 3.864303 18 C 3.398560 3.768616 2.830853 2.892239 3.901850 19 O 3.312983 3.716128 3.715720 3.312834 3.457064 20 H 3.377244 2.399188 3.616682 3.895635 4.054272 21 H 3.895700 3.616470 2.399313 3.377507 4.817438 22 O 3.467899 3.373983 4.840573 4.269442 3.316311 23 O 4.269971 4.840916 3.373725 3.468328 4.705367 6 7 8 9 10 6 H 0.000000 7 H 2.506220 0.000000 8 H 4.306422 4.888500 0.000000 9 C 3.475918 2.211527 3.512257 0.000000 10 H 4.310851 2.496150 4.173636 1.122429 0.000000 11 H 3.824474 2.597791 4.218082 1.126115 1.800937 12 C 3.987796 3.512228 2.211513 1.522967 2.178422 13 H 4.932056 4.173603 2.496176 2.178389 2.288692 14 H 4.504844 4.218056 2.597726 2.169956 2.900690 15 C 3.901354 4.460622 2.959552 4.319240 4.643927 16 C 3.864183 3.666451 2.560793 3.096283 3.260424 17 C 3.376398 2.560777 3.666502 2.727822 2.721258 18 C 3.083173 2.959001 4.461109 3.896603 4.043171 19 O 3.456874 4.112932 4.113667 4.677742 4.982364 20 H 4.817360 4.403268 2.489705 3.349155 3.340471 21 H 4.054766 2.489979 4.403037 2.665635 2.231758 22 O 4.704642 5.603054 3.114248 5.305699 5.698704 23 O 3.317058 3.113565 5.603586 4.624662 4.723448 11 12 13 14 15 11 H 0.000000 12 C 2.169961 0.000000 13 H 2.900631 1.122429 0.000000 14 H 2.259130 1.126119 1.800940 0.000000 15 C 5.350779 3.896861 4.043688 4.845924 0.000000 16 C 4.194358 2.727957 2.721552 3.796112 1.489228 17 C 3.796005 3.096123 3.260207 4.194214 2.329819 18 C 4.845673 4.319211 4.643865 5.350778 2.279227 19 O 5.653571 4.677903 4.982652 5.653758 1.408971 20 H 4.420840 2.665976 2.232350 3.667164 2.250559 21 H 3.666857 3.348683 3.339832 4.420373 3.348776 22 O 6.293136 4.625040 4.724173 5.438444 1.220598 23 O 5.438050 5.305603 5.698529 6.293070 3.406998 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329818 1.489212 0.000000 19 O 2.360190 2.360173 1.408952 0.000000 20 H 1.092926 2.234792 3.348690 3.343843 0.000000 21 H 2.234844 1.092941 2.250552 3.343883 2.697850 22 O 2.503526 3.538384 3.407015 2.234865 2.931708 23 O 3.538394 2.503541 1.220601 2.234806 4.535503 21 22 23 21 H 0.000000 22 O 4.535578 0.000000 23 O 2.931727 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846058 -0.699025 1.435832 2 6 0 1.303668 -1.357275 0.296595 3 6 0 1.303262 1.357189 0.297248 4 6 0 0.845954 0.698221 1.436167 5 1 0 0.348907 -1.255035 2.245207 6 1 0 0.348780 1.253705 2.245885 7 1 0 1.152955 2.444199 0.192311 8 1 0 1.153756 -2.444301 0.191126 9 6 0 2.401698 0.761817 -0.515560 10 1 0 2.352518 1.144939 -1.569431 11 1 0 3.376191 1.129941 -0.087796 12 6 0 2.401912 -0.761151 -0.515913 13 1 0 2.352910 -1.143752 -1.569982 14 1 0 3.376501 -1.129189 -0.088282 15 6 0 -1.466933 -1.139599 -0.243259 16 6 0 -0.277289 -0.704214 -1.026194 17 6 0 -0.277294 0.704281 -1.026152 18 6 0 -1.466976 1.139628 -0.243286 19 8 0 -2.154839 0.000019 0.218538 20 1 0 0.142217 -1.348832 -1.802706 21 1 0 0.142366 1.349018 -1.802502 22 8 0 -1.949509 -2.219579 0.057776 23 8 0 -1.949584 2.219570 0.057849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578264 0.8580956 0.6509478 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 468.6228766942 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000455 0.000045 -0.000040 Ang= -0.05 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) = -0.515047850701E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 6 -0.000017530 0.000015348 0.000010392 2 6 0.000015980 -0.000021614 -0.000007078 3 6 0.000013697 0.000026191 0.000016415 4 6 -0.000031077 -0.000033661 -0.000022684 5 1 0.000002586 0.000000730 0.000003414 6 1 -0.000001082 0.000004169 -0.000002840 7 1 0.000002648 0.000009180 0.000004896 8 1 0.000005431 0.000002520 0.000003274 9 6 0.000000371 -0.000001307 -0.000005583 10 1 0.000000301 -0.000000004 0.000001160 11 1 -0.000001322 0.000000520 -0.000001120 12 6 0.000000317 0.000002972 0.000002834 13 1 -0.000000135 -0.000004554 -0.000005502 14 1 0.000000756 -0.000000217 -0.000000487 15 6 0.000008467 -0.000048449 -0.000036229 16 6 0.000005775 0.000004467 0.000007461 17 6 -0.000000593 0.000008967 0.000006503 18 6 -0.000047222 0.000049197 -0.000032432 19 8 0.000012726 -0.000019541 0.000002308 20 1 0.000003271 -0.000004207 -0.000000246 21 1 -0.000001299 -0.000007115 -0.000007032 22 8 -0.000009787 0.000059131 0.000029091 23 8 0.000037720 -0.000042722 0.000033487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059131 RMS 0.000018900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066426 RMS 0.000008165 Search for a saddle point. Step number 53 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 23 25 26 29 30 31 32 34 36 37 40 42 43 44 45 46 49 50 51 52 53 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06249 0.00078 0.00298 0.00714 0.00771 Eigenvalues --- 0.00838 0.00960 0.01068 0.01127 0.01354 Eigenvalues --- 0.01660 0.01858 0.02026 0.02206 0.02390 Eigenvalues --- 0.02841 0.02994 0.03088 0.03251 0.03352 Eigenvalues --- 0.03575 0.03642 0.03693 0.04169 0.04485 Eigenvalues --- 0.04587 0.05088 0.05465 0.05769 0.06782 Eigenvalues --- 0.07079 0.07632 0.10154 0.10570 0.10869 Eigenvalues --- 0.11695 0.12761 0.14147 0.14950 0.20775 Eigenvalues --- 0.26055 0.27569 0.28946 0.30564 0.31271 Eigenvalues --- 0.31622 0.31915 0.32226 0.32363 0.32587 Eigenvalues --- 0.32817 0.34519 0.36486 0.37409 0.39668 Eigenvalues --- 0.43531 0.48367 0.49220 0.55224 0.59832 Eigenvalues --- 0.76511 1.08711 1.14182 Eigenvectors required to have negative eigenvalues: R11 R6 R7 R12 D84 1 0.50921 0.48998 0.19170 0.17940 -0.16568 D87 D98 D97 D89 R23 1 -0.16452 0.15448 0.15215 0.15063 -0.14575 RFO step: Lambda0=3.784830609D-10 Lambda=-4.84096317D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017500 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00002 0.00000 0.00003 0.00003 2.63250 R2 2.64041 0.00000 0.00000 -0.00002 -0.00002 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R6 4.08622 0.00000 0.00000 0.00013 0.00013 4.08635 R7 4.53381 0.00000 0.00000 0.00033 0.00033 4.53414 R8 2.63243 0.00004 0.00000 0.00010 0.00010 2.63253 R9 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R10 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81669 R11 4.08628 0.00000 0.00000 0.00005 0.00005 4.08634 R12 4.53404 0.00000 0.00000 -0.00012 -0.00012 4.53393 R13 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R14 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R16 2.87799 0.00001 0.00000 0.00000 0.00000 2.87799 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R19 4.21853 0.00000 0.00000 -0.00115 -0.00115 4.21738 R20 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R22 2.30660 -0.00007 0.00000 -0.00008 -0.00008 2.30651 R23 2.66167 0.00000 0.00000 -0.00002 -0.00002 2.66165 R24 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R25 2.81420 0.00000 0.00000 0.00002 0.00002 2.81423 R26 2.06536 -0.00001 0.00000 -0.00003 -0.00003 2.06533 R27 2.66253 0.00001 0.00000 0.00004 0.00004 2.66257 R28 2.30660 -0.00007 0.00000 -0.00009 -0.00009 2.30651 A1 2.06320 0.00001 0.00000 0.00010 0.00010 2.06330 A2 2.10722 -0.00001 0.00000 -0.00009 -0.00009 2.10713 A3 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A4 2.09384 0.00000 0.00000 0.00011 0.00011 2.09396 A5 2.09307 0.00000 0.00000 -0.00003 -0.00003 2.09304 A6 1.68847 0.00000 0.00000 0.00017 0.00017 1.68864 A7 2.15903 0.00000 0.00000 0.00014 0.00014 2.15918 A8 2.02909 0.00000 0.00000 -0.00006 -0.00006 2.02903 A9 1.71111 0.00000 0.00000 0.00000 0.00000 1.71111 A10 1.42419 0.00000 0.00000 0.00003 0.00003 1.42423 A11 1.65535 0.00000 0.00000 -0.00023 -0.00023 1.65512 A12 1.44880 0.00000 0.00000 -0.00026 -0.00026 1.44854 A13 2.09385 0.00000 0.00000 0.00010 0.00010 2.09395 A14 2.09303 0.00000 0.00000 -0.00004 -0.00004 2.09298 A15 1.68866 0.00000 0.00000 -0.00002 -0.00002 1.68863 A16 2.15923 0.00000 0.00000 -0.00003 -0.00003 2.15921 A17 2.02912 0.00000 0.00000 -0.00007 -0.00007 2.02906 A18 1.71107 0.00000 0.00000 0.00004 0.00004 1.71111 A19 1.42435 0.00000 0.00000 -0.00006 -0.00006 1.42429 A20 1.65521 0.00000 0.00000 0.00001 0.00001 1.65522 A21 1.44847 0.00000 0.00000 0.00009 0.00009 1.44856 A22 2.06330 -0.00001 0.00000 -0.00006 -0.00006 2.06324 A23 2.10007 0.00001 0.00000 0.00009 0.00009 2.10016 A24 2.10718 0.00000 0.00000 -0.00003 -0.00003 2.10715 A25 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A26 1.87549 0.00000 0.00000 -0.00005 -0.00005 1.87544 A27 1.98195 0.00000 0.00000 0.00006 0.00006 1.98201 A28 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A29 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A30 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A31 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A32 1.92135 0.00000 0.00000 -0.00008 -0.00008 1.92127 A33 1.87545 0.00000 0.00000 0.00003 0.00003 1.87548 A34 1.91886 0.00000 0.00000 0.00005 0.00005 1.91891 A35 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A36 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A37 1.74411 0.00000 0.00000 0.00038 0.00038 1.74449 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A40 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A41 1.74583 0.00000 0.00000 -0.00008 -0.00008 1.74575 A42 1.87759 0.00000 0.00000 -0.00004 -0.00004 1.87754 A43 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A44 2.10333 0.00000 0.00000 -0.00009 -0.00009 2.10324 A45 2.20165 0.00000 0.00000 0.00008 0.00008 2.20173 A46 1.87754 0.00000 0.00000 0.00007 0.00007 1.87761 A47 1.74561 0.00000 0.00000 0.00007 0.00007 1.74568 A48 1.86748 0.00000 0.00000 0.00001 0.00001 1.86749 A49 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20169 A50 2.10332 0.00000 0.00000 -0.00001 -0.00001 2.10331 A51 1.90273 0.00000 0.00000 -0.00003 -0.00003 1.90271 A52 2.35209 -0.00001 0.00000 -0.00010 -0.00010 2.35200 A53 2.02832 0.00001 0.00000 0.00012 0.00012 2.02844 A54 1.88433 0.00000 0.00000 0.00001 0.00001 1.88434 A55 0.96392 0.00000 0.00000 0.00005 0.00005 0.96397 A56 1.82540 0.00000 0.00000 -0.00003 -0.00003 1.82537 D1 -2.95368 0.00000 0.00000 0.00011 0.00011 -2.95357 D2 0.58768 0.00000 0.00000 0.00006 0.00006 0.58774 D3 -1.15005 0.00000 0.00000 0.00024 0.00024 -1.14981 D4 -1.19995 0.00000 0.00000 0.00035 0.00035 -1.19960 D5 0.01837 0.00000 0.00000 0.00013 0.00013 0.01850 D6 -2.72345 0.00000 0.00000 0.00008 0.00008 -2.72337 D7 1.82200 0.00000 0.00000 0.00026 0.00026 1.82226 D8 1.77210 0.00000 0.00000 0.00037 0.00037 1.77247 D9 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00008 D10 2.97286 0.00000 0.00000 -0.00023 -0.00023 2.97264 D11 -2.97262 0.00000 0.00000 -0.00024 -0.00024 -2.97286 D12 0.00010 0.00000 0.00000 -0.00024 -0.00024 -0.00014 D13 -0.56220 0.00000 0.00000 0.00025 0.00025 -0.56195 D14 -2.72213 0.00000 0.00000 0.00025 0.00025 -2.72189 D15 1.54483 0.00000 0.00000 0.00028 0.00028 1.54511 D16 2.96483 0.00000 0.00000 0.00017 0.00017 2.96500 D17 0.80490 0.00000 0.00000 0.00016 0.00016 0.80506 D18 -1.21132 0.00000 0.00000 0.00019 0.00019 -1.21112 D19 1.19439 0.00000 0.00000 0.00030 0.00030 1.19469 D20 -0.96554 0.00000 0.00000 0.00030 0.00030 -0.96525 D21 -2.98176 0.00000 0.00000 0.00033 0.00033 -2.98143 D22 1.62056 0.00000 0.00000 0.00025 0.00025 1.62081 D23 -0.53937 0.00000 0.00000 0.00025 0.00025 -0.53913 D24 -2.55559 0.00000 0.00000 0.00028 0.00028 -2.55531 D25 -0.94266 0.00000 0.00000 -0.00028 -0.00028 -0.94293 D26 1.00439 0.00000 0.00000 -0.00032 -0.00032 1.00407 D27 1.18049 0.00000 0.00000 -0.00012 -0.00012 1.18037 D28 3.12754 0.00000 0.00000 -0.00016 -0.00016 3.12738 D29 -3.05347 0.00000 0.00000 -0.00023 -0.00023 -3.05370 D30 -1.10642 0.00000 0.00000 -0.00027 -0.00027 -1.10669 D31 2.42013 0.00000 0.00000 -0.00023 -0.00023 2.41990 D32 -1.75886 0.00000 0.00000 -0.00004 -0.00004 -1.75889 D33 0.29972 0.00000 0.00000 -0.00004 -0.00004 0.29968 D34 2.95346 0.00000 0.00000 0.00016 0.00016 2.95362 D35 -0.01854 0.00000 0.00000 0.00015 0.00015 -0.01839 D36 -0.58791 0.00000 0.00000 0.00011 0.00011 -0.58780 D37 2.72328 0.00000 0.00000 0.00010 0.00010 2.72338 D38 1.14976 0.00000 0.00000 0.00010 0.00010 1.14986 D39 -1.82223 0.00000 0.00000 0.00009 0.00009 -1.82214 D40 1.19936 0.00000 0.00000 0.00019 0.00019 1.19955 D41 -1.77264 0.00000 0.00000 0.00018 0.00018 -1.77246 D42 2.72217 0.00000 0.00000 0.00023 0.00023 2.72239 D43 -1.54480 0.00000 0.00000 0.00021 0.00021 -1.54459 D44 0.56225 0.00000 0.00000 0.00020 0.00020 0.56245 D45 -0.80488 0.00000 0.00000 0.00022 0.00022 -0.80466 D46 1.21134 0.00000 0.00000 0.00020 0.00020 1.21154 D47 -2.96480 0.00000 0.00000 0.00019 0.00019 -2.96461 D48 0.96545 0.00000 0.00000 0.00026 0.00026 0.96571 D49 2.98167 0.00000 0.00000 0.00024 0.00024 2.98190 D50 -1.19447 0.00000 0.00000 0.00023 0.00023 -1.19424 D51 0.53939 0.00000 0.00000 0.00021 0.00021 0.53960 D52 2.55561 0.00000 0.00000 0.00019 0.00019 2.55580 D53 -1.62053 0.00000 0.00000 0.00019 0.00019 -1.62034 D54 -1.00373 0.00000 0.00000 -0.00020 -0.00020 -1.00394 D55 0.94323 0.00000 0.00000 -0.00014 -0.00014 0.94309 D56 -3.12693 -0.00001 0.00000 -0.00031 -0.00031 -3.12724 D57 -1.17997 -0.00001 0.00000 -0.00025 -0.00025 -1.18021 D58 1.10704 0.00000 0.00000 -0.00025 -0.00025 1.10679 D59 3.05400 0.00000 0.00000 -0.00019 -0.00019 3.05381 D60 0.00000 0.00000 0.00000 -0.00034 -0.00034 -0.00033 D61 2.16129 0.00000 0.00000 -0.00040 -0.00040 2.16089 D62 -2.09101 0.00000 0.00000 -0.00038 -0.00038 -2.09139 D63 -2.16122 0.00000 0.00000 -0.00037 -0.00037 -2.16159 D64 0.00007 0.00000 0.00000 -0.00044 -0.00044 -0.00037 D65 2.03095 0.00000 0.00000 -0.00041 -0.00041 2.03054 D66 2.09105 0.00000 0.00000 -0.00037 -0.00037 2.09068 D67 -2.03085 0.00000 0.00000 -0.00043 -0.00043 -2.03128 D68 0.00003 0.00000 0.00000 -0.00041 -0.00041 -0.00038 D69 0.58982 0.00000 0.00000 -0.00002 -0.00002 0.58980 D70 -1.60637 0.00000 0.00000 0.00000 0.00000 -1.60637 D71 2.61720 0.00000 0.00000 -0.00003 -0.00003 2.61718 D72 -0.40616 0.00000 0.00000 0.00005 0.00005 -0.40612 D73 0.35162 0.00000 0.00000 0.00000 0.00000 0.35162 D74 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 D75 -0.00566 0.00000 0.00000 0.00006 0.00006 -0.00560 D76 -2.68727 0.00000 0.00000 0.00005 0.00005 -2.68723 D77 -1.20260 0.00000 0.00000 0.00016 0.00016 -1.20243 D78 3.12566 0.00000 0.00000 0.00024 0.00024 3.12590 D79 0.44404 0.00000 0.00000 0.00023 0.00023 0.44427 D80 0.00928 0.00000 0.00000 -0.00012 -0.00012 0.00916 D81 -3.12418 0.00000 0.00000 -0.00026 -0.00026 -3.12444 D82 -0.00034 0.00000 0.00000 0.00024 0.00024 -0.00009 D83 -1.86286 0.00000 0.00000 0.00013 0.00013 -1.86273 D84 1.77197 0.00000 0.00000 0.00018 0.00018 1.77216 D85 1.86245 0.00000 0.00000 0.00013 0.00013 1.86258 D86 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D87 -2.64842 0.00000 0.00000 0.00007 0.00007 -2.64835 D88 -1.77253 0.00000 0.00000 0.00009 0.00009 -1.77244 D89 2.64813 0.00000 0.00000 -0.00002 -0.00002 2.64811 D90 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00020 D91 -2.43708 0.00000 0.00000 0.00002 0.00002 -2.43706 D92 1.25808 0.00000 0.00000 0.00003 0.00003 1.25811 D93 -1.94902 0.00000 0.00000 -0.00020 -0.00020 -1.94922 D94 1.20267 0.00000 0.00000 -0.00011 -0.00011 1.20256 D95 0.00578 0.00000 0.00000 -0.00009 -0.00009 0.00569 D96 -3.12572 0.00000 0.00000 0.00000 0.00000 -3.12572 D97 2.68756 0.00000 0.00000 -0.00015 -0.00015 2.68741 D98 -0.44394 0.00000 0.00000 -0.00005 -0.00005 -0.44399 D99 -0.00933 0.00000 0.00000 0.00013 0.00013 -0.00919 D100 3.12428 0.00000 0.00000 0.00006 0.00006 3.12433 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.401557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1623 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(3,21) 2.3993 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R16 R(9,12) 1.523 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,20) 2.2323 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.409 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2206 -DE/DX = -0.0001 ! ! R23 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R27 R(18,19) 1.409 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.2128 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7347 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3289 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9683 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9243 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.742 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.7035 -DE/DX = 0.0 ! ! A8 A(8,2,12) 116.2584 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.0396 -DE/DX = 0.0 ! ! A10 A(8,2,20) 81.6003 -DE/DX = 0.0 ! ! A11 A(12,2,16) 94.8446 -DE/DX = 0.0 ! ! A12 A(12,2,20) 83.0103 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.969 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.9218 -DE/DX = 0.0 ! ! A15 A(4,3,17) 96.7529 -DE/DX = 0.0 ! ! A16 A(4,3,21) 123.7149 -DE/DX = 0.0 ! ! A17 A(7,3,9) 116.2601 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.0371 -DE/DX = 0.0 ! ! A19 A(7,3,21) 81.6093 -DE/DX = 0.0 ! ! A20 A(9,3,17) 94.8365 -DE/DX = 0.0 ! ! A21 A(9,3,21) 82.991 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.2182 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.3251 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.7328 -DE/DX = 0.0 ! ! A25 A(3,9,10) 110.0827 -DE/DX = 0.0 ! ! A26 A(3,9,11) 107.4577 -DE/DX = 0.0 ! ! A27 A(3,9,12) 113.5573 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.9453 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.0785 -DE/DX = 0.0 ! ! A31 A(2,12,9) 113.5602 -DE/DX = 0.0 ! ! A32 A(2,12,13) 110.0853 -DE/DX = 0.0 ! ! A33 A(2,12,14) 107.4553 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.9427 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.0779 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A37 A(12,13,20) 99.9303 -DE/DX = 0.0 ! ! A38 A(16,15,19) 109.0178 -DE/DX = 0.0 ! ! A39 A(16,15,22) 134.762 -DE/DX = 0.0 ! ! A40 A(19,15,22) 116.218 -DE/DX = 0.0 ! ! A41 A(2,16,15) 100.029 -DE/DX = 0.0 ! ! A42 A(2,16,17) 107.5778 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.998 -DE/DX = 0.0 ! ! A44 A(15,16,20) 120.5117 -DE/DX = 0.0 ! ! A45 A(17,16,20) 126.145 -DE/DX = 0.0 ! ! A46 A(3,17,16) 107.5752 -DE/DX = 0.0 ! ! A47 A(3,17,18) 100.016 -DE/DX = 0.0 ! ! A48 A(16,17,18) 106.9988 -DE/DX = 0.0 ! ! A49 A(16,17,21) 126.1491 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.5113 -DE/DX = 0.0 ! ! A51 A(17,18,19) 109.0186 -DE/DX = 0.0 ! ! A52 A(17,18,23) 134.765 -DE/DX = 0.0 ! ! A53 A(19,18,23) 116.2143 -DE/DX = 0.0 ! ! A54 A(15,19,18) 107.964 -DE/DX = 0.0 ! ! A55 A(2,20,13) 55.2287 -DE/DX = 0.0 ! ! A56 A(13,20,16) 104.5876 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2334 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6718 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.8933 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -68.7522 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 1.0527 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -156.042 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) 104.3929 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) 101.534 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0087 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.3326 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.3183 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0056 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -32.2118 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) -155.9668 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) 88.5124 -DE/DX = 0.0 ! ! D16 D(8,2,12,9) 169.8724 -DE/DX = 0.0 ! ! D17 D(8,2,12,13) 46.1174 -DE/DX = 0.0 ! ! D18 D(8,2,12,14) -69.4034 -DE/DX = 0.0 ! ! D19 D(16,2,12,9) 68.4335 -DE/DX = 0.0 ! ! D20 D(16,2,12,13) -55.3215 -DE/DX = 0.0 ! ! D21 D(16,2,12,14) -170.8423 -DE/DX = 0.0 ! ! D22 D(20,2,12,9) 92.8512 -DE/DX = 0.0 ! ! D23 D(20,2,12,13) -30.9039 -DE/DX = 0.0 ! ! D24 D(20,2,12,14) -146.4246 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -54.0103 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 57.5475 -DE/DX = 0.0 ! ! D27 D(8,2,16,15) 67.6371 -DE/DX = 0.0 ! ! D28 D(8,2,16,17) 179.1948 -DE/DX = 0.0 ! ! D29 D(12,2,16,15) -174.9509 -DE/DX = 0.0 ! ! D30 D(12,2,16,17) -63.3932 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) 138.6633 -DE/DX = 0.0 ! ! D32 D(8,2,20,13) -100.7752 -DE/DX = 0.0 ! ! D33 D(12,2,20,13) 17.1728 -DE/DX = 0.0 ! ! D34 D(7,3,4,1) 169.2206 -DE/DX = 0.0 ! ! D35 D(7,3,4,6) -1.0622 -DE/DX = 0.0 ! ! D36 D(9,3,4,1) -33.6849 -DE/DX = 0.0 ! ! D37 D(9,3,4,6) 156.0323 -DE/DX = 0.0 ! ! D38 D(17,3,4,1) 65.8766 -DE/DX = 0.0 ! ! D39 D(17,3,4,6) -104.4062 -DE/DX = 0.0 ! ! D40 D(21,3,4,1) 68.7183 -DE/DX = 0.0 ! ! D41 D(21,3,4,6) -101.5645 -DE/DX = 0.0 ! ! D42 D(4,3,9,10) 155.9686 -DE/DX = 0.0 ! ! D43 D(4,3,9,11) -88.5105 -DE/DX = 0.0 ! ! D44 D(4,3,9,12) 32.2143 -DE/DX = 0.0 ! ! D45 D(7,3,9,10) -46.116 -DE/DX = 0.0 ! ! D46 D(7,3,9,11) 69.4048 -DE/DX = 0.0 ! ! D47 D(7,3,9,12) -169.8703 -DE/DX = 0.0 ! ! D48 D(17,3,9,10) 55.316 -DE/DX = 0.0 ! ! D49 D(17,3,9,11) 170.8369 -DE/DX = 0.0 ! ! D50 D(17,3,9,12) -68.4382 -DE/DX = 0.0 ! ! D51 D(21,3,9,10) 30.9048 -DE/DX = 0.0 ! ! D52 D(21,3,9,11) 146.4257 -DE/DX = 0.0 ! ! D53 D(21,3,9,12) -92.8495 -DE/DX = 0.0 ! ! D54 D(4,3,17,16) -57.5097 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 54.0429 -DE/DX = 0.0 ! ! D56 D(7,3,17,16) -179.1597 -DE/DX = 0.0 ! ! D57 D(7,3,17,18) -67.6072 -DE/DX = 0.0 ! ! D58 D(9,3,17,16) 63.4287 -DE/DX = 0.0 ! ! D59 D(9,3,17,18) 174.9812 -DE/DX = 0.0 ! ! D60 D(3,9,12,2) 0.0003 -DE/DX = 0.0 ! ! D61 D(3,9,12,13) 123.8329 -DE/DX = 0.0 ! ! D62 D(3,9,12,14) -119.806 -DE/DX = 0.0 ! ! D63 D(10,9,12,2) -123.8288 -DE/DX = 0.0 ! ! D64 D(10,9,12,13) 0.0039 -DE/DX = 0.0 ! ! D65 D(10,9,12,14) 116.3649 -DE/DX = 0.0 ! ! D66 D(11,9,12,2) 119.8083 -DE/DX = 0.0 ! ! D67 D(11,9,12,13) -116.3591 -DE/DX = 0.0 ! ! D68 D(11,9,12,14) 0.002 -DE/DX = 0.0 ! ! D69 D(2,12,13,20) 33.7944 -DE/DX = 0.0 ! ! D70 D(9,12,13,20) -92.0382 -DE/DX = 0.0 ! ! D71 D(14,12,13,20) 149.9548 -DE/DX = 0.0 ! ! D72 D(12,13,20,2) -23.2715 -DE/DX = 0.0 ! ! D73 D(12,13,20,16) 20.1461 -DE/DX = 0.0 ! ! D74 D(19,15,16,2) 111.6849 -DE/DX = 0.0 ! ! D75 D(19,15,16,17) -0.3245 -DE/DX = 0.0 ! ! D76 D(19,15,16,20) -153.9695 -DE/DX = 0.0 ! ! D77 D(22,15,16,2) -68.9038 -DE/DX = 0.0 ! ! D78 D(22,15,16,17) 179.0869 -DE/DX = 0.0 ! ! D79 D(22,15,16,20) 25.4418 -DE/DX = 0.0 ! ! D80 D(16,15,19,18) 0.5319 -DE/DX = 0.0 ! ! D81 D(22,15,19,18) -179.0022 -DE/DX = 0.0 ! ! D82 D(2,16,17,3) -0.0193 -DE/DX = 0.0 ! ! D83 D(2,16,17,18) -106.7339 -DE/DX = 0.0 ! ! D84 D(2,16,17,21) 101.5266 -DE/DX = 0.0 ! ! D85 D(15,16,17,3) 106.7107 -DE/DX = 0.0 ! ! D86 D(15,16,17,18) -0.004 -DE/DX = 0.0 ! ! D87 D(15,16,17,21) -151.7435 -DE/DX = 0.0 ! ! D88 D(20,16,17,3) -101.5587 -DE/DX = 0.0 ! ! D89 D(20,16,17,18) 151.7267 -DE/DX = 0.0 ! ! D90 D(20,16,17,21) -0.0128 -DE/DX = 0.0 ! ! D91 D(15,16,20,13) -139.6345 -DE/DX = 0.0 ! ! D92 D(17,16,20,13) 72.0827 -DE/DX = 0.0 ! ! D93 D(3,17,18,19) -111.6704 -DE/DX = 0.0 ! ! D94 D(3,17,18,23) 68.908 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) 0.3311 -DE/DX = 0.0 ! ! D96 D(16,17,18,23) -179.0904 -DE/DX = 0.0 ! ! D97 D(21,17,18,19) 153.9859 -DE/DX = 0.0 ! ! D98 D(21,17,18,23) -25.4357 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5343 -DE/DX = 0.0 ! ! D100 D(23,18,19,15) 179.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083623 -1.543611 -0.044897 2 6 0 -1.804119 -1.776622 0.454240 3 6 0 -2.732718 0.774048 0.443721 4 6 0 -3.561612 -0.230678 -0.050207 5 1 0 -3.636884 -2.338617 -0.567643 6 1 0 -4.495183 0.018714 -0.577119 7 1 0 -3.000714 1.832671 0.293088 8 1 0 -1.328388 -2.760846 0.312104 9 6 0 -1.802891 0.483224 1.571787 10 1 0 -0.942477 1.203873 1.557620 11 1 0 -2.363348 0.674852 2.529545 12 6 0 -1.281908 -0.947849 1.577675 13 1 0 -0.159535 -0.946716 1.566539 14 1 0 -1.590570 -1.447977 2.538270 15 6 0 -1.278069 -1.364496 -2.296847 16 6 0 -0.731762 -0.697645 -1.082492 17 6 0 -1.213326 0.625959 -1.087734 18 6 0 -2.057246 0.777392 -2.305362 19 8 0 -2.078157 -0.445668 -3.004528 20 1 0 0.203716 -1.041503 -0.634017 21 1 0 -0.718798 1.493702 -0.643904 22 8 0 -1.175289 -2.478273 -2.785516 23 8 0 -2.692974 1.693346 -2.802097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394457 2.714465 0.000000 4 C 1.397246 2.394409 1.393020 0.000000 5 H 1.100634 2.172352 3.395446 2.171822 0.000000 6 H 2.171779 3.395403 2.172309 1.100631 2.508740 7 H 3.394170 3.805890 1.102359 2.165610 4.306415 8 H 2.165632 1.102371 3.805909 3.394159 2.506270 9 C 2.891713 2.521074 1.490533 2.496722 3.987916 10 H 3.834219 3.292904 2.151856 3.391594 4.932120 11 H 3.473922 3.260269 2.120598 2.985120 4.505049 12 C 2.496768 1.490528 2.521037 2.891606 3.475994 13 H 3.391652 2.151885 3.292874 3.834151 4.310926 14 H 2.985148 2.120564 3.260220 3.473765 3.824570 15 C 2.891952 2.831087 3.768300 3.398162 3.082704 16 C 2.706199 2.162333 2.915309 3.048233 3.376032 17 C 3.048369 2.915324 2.162368 2.706425 3.864303 18 C 3.398560 3.768616 2.830853 2.892239 3.901850 19 O 3.312983 3.716128 3.715720 3.312834 3.457064 20 H 3.377244 2.399188 3.616682 3.895635 4.054272 21 H 3.895700 3.616470 2.399313 3.377507 4.817438 22 O 3.467899 3.373983 4.840573 4.269442 3.316311 23 O 4.269971 4.840916 3.373725 3.468328 4.705367 6 7 8 9 10 6 H 0.000000 7 H 2.506220 0.000000 8 H 4.306422 4.888500 0.000000 9 C 3.475918 2.211527 3.512257 0.000000 10 H 4.310851 2.496150 4.173636 1.122429 0.000000 11 H 3.824474 2.597791 4.218082 1.126115 1.800937 12 C 3.987796 3.512228 2.211513 1.522967 2.178422 13 H 4.932056 4.173603 2.496176 2.178389 2.288692 14 H 4.504844 4.218056 2.597726 2.169956 2.900690 15 C 3.901354 4.460622 2.959552 4.319240 4.643927 16 C 3.864183 3.666451 2.560793 3.096283 3.260424 17 C 3.376398 2.560777 3.666502 2.727822 2.721258 18 C 3.083173 2.959001 4.461109 3.896603 4.043171 19 O 3.456874 4.112932 4.113667 4.677742 4.982364 20 H 4.817360 4.403268 2.489705 3.349155 3.340471 21 H 4.054766 2.489979 4.403037 2.665635 2.231758 22 O 4.704642 5.603054 3.114248 5.305699 5.698704 23 O 3.317058 3.113565 5.603586 4.624662 4.723448 11 12 13 14 15 11 H 0.000000 12 C 2.169961 0.000000 13 H 2.900631 1.122429 0.000000 14 H 2.259130 1.126119 1.800940 0.000000 15 C 5.350779 3.896861 4.043688 4.845924 0.000000 16 C 4.194358 2.727957 2.721552 3.796112 1.489228 17 C 3.796005 3.096123 3.260207 4.194214 2.329819 18 C 4.845673 4.319211 4.643865 5.350778 2.279227 19 O 5.653571 4.677903 4.982652 5.653758 1.408971 20 H 4.420840 2.665976 2.232350 3.667164 2.250559 21 H 3.666857 3.348683 3.339832 4.420373 3.348776 22 O 6.293136 4.625040 4.724173 5.438444 1.220598 23 O 5.438050 5.305603 5.698529 6.293070 3.406998 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329818 1.489212 0.000000 19 O 2.360190 2.360173 1.408952 0.000000 20 H 1.092926 2.234792 3.348690 3.343843 0.000000 21 H 2.234844 1.092941 2.250552 3.343883 2.697850 22 O 2.503526 3.538384 3.407015 2.234865 2.931708 23 O 3.538394 2.503541 1.220601 2.234806 4.535503 21 22 23 21 H 0.000000 22 O 4.535578 0.000000 23 O 2.931727 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846058 -0.699025 1.435832 2 6 0 1.303668 -1.357275 0.296595 3 6 0 1.303262 1.357189 0.297248 4 6 0 0.845954 0.698221 1.436167 5 1 0 0.348907 -1.255035 2.245207 6 1 0 0.348780 1.253705 2.245885 7 1 0 1.152955 2.444199 0.192311 8 1 0 1.153756 -2.444301 0.191126 9 6 0 2.401698 0.761817 -0.515560 10 1 0 2.352518 1.144939 -1.569431 11 1 0 3.376191 1.129941 -0.087796 12 6 0 2.401912 -0.761151 -0.515913 13 1 0 2.352910 -1.143752 -1.569982 14 1 0 3.376501 -1.129189 -0.088282 15 6 0 -1.466933 -1.139599 -0.243259 16 6 0 -0.277289 -0.704214 -1.026194 17 6 0 -0.277294 0.704281 -1.026152 18 6 0 -1.466976 1.139628 -0.243286 19 8 0 -2.154839 0.000019 0.218538 20 1 0 0.142217 -1.348832 -1.802706 21 1 0 0.142366 1.349018 -1.802502 22 8 0 -1.949509 -2.219579 0.057776 23 8 0 -1.949584 2.219570 0.057849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578264 0.8580956 0.6509478 ********************************************************************** 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 -- -1.55276 -1.45887 -1.44111 -1.36644 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45833 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083397 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847272 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847290 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.909891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678892 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206879 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206904 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678895 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258649 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826728 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265271 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265285 Mulliken charges: 1 1 C -0.150353 2 C -0.083397 3 C -0.083420 4 C -0.150376 5 H 0.152728 6 H 0.152710 7 H 0.138725 8 H 0.138715 9 C -0.140034 10 H 0.090104 11 H 0.099381 12 C -0.140042 13 H 0.090109 14 H 0.099383 15 C 0.321108 16 C -0.206879 17 C -0.206904 18 C 0.321105 19 O -0.258649 20 H 0.173268 21 H 0.173272 22 O -0.265271 23 O -0.265285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002375 2 C 0.055318 3 C 0.055305 4 C 0.002334 9 C 0.049451 12 C 0.049451 15 C 0.321108 16 C -0.033610 17 C -0.033631 18 C 0.321105 19 O -0.258649 22 O -0.265271 23 O -0.265285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8578 Y= -0.0003 Z= -1.9277 Tot= 6.1668 N-N= 4.686228766942D+02 E-N=-8.394492215511D+02 KE=-4.711702511529D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FTS|RAM1|ZDO|C10H10O3|HD1311|13-Feb-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-3.0836229775,-1.5436114723,-0.0448972082|C,-1.8041186 03,-1.7766215074,0.4542398695|C,-2.7327175558,0.7740475229,0.443720726 7|C,-3.5616121376,-0.2306777707,-0.0502072813|H,-3.6368842056,-2.33861 66348,-0.5676431214|H,-4.4951831667,0.0187142402,-0.5771194326|H,-3.00 07135903,1.8326705587,0.2930884686|H,-1.3283879797,-2.7608464171,0.312 1038979|C,-1.8028910953,0.4832244381,1.5717867383|H,-0.94247717,1.2038 726008,1.557620373|H,-2.3633483932,0.6748523017,2.5295452233|C,-1.2819 080083,-0.9478492328,1.5776745933|H,-0.1595349308,-0.9467161776,1.5665 394162|H,-1.5905695987,-1.4479771131,2.5382701163|C,-1.2780686949,-1.3 644964323,-2.296846904|C,-0.7317620021,-0.6976452113,-1.0824919187|C,- 1.2133258697,0.625958745,-1.0877340685|C,-2.0572457221,0.7773922234,-2 .3053621888|O,-2.0781572661,-0.4456677678,-3.004527942|H,0.2037163117, -1.0415031642,-0.6340169634|H,-0.7187983114,1.4937016585,-0.6439044558 |O,-1.1752889035,-2.478272603,-2.7855164033|O,-2.6929742095,1.69334619 49,-2.8020971251||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMS D=8.782e-009|RMSF=1.890e-005|Dipole=0.6345573,0.2399287,2.3294293|PG=C 01 [X(C10H10O3)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 15:24:56 2014. 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0836229775,-1.5436114723,-0.0448972082 C,0,-1.804118603,-1.7766215074,0.4542398695 C,0,-2.7327175558,0.7740475229,0.4437207267 C,0,-3.5616121376,-0.2306777707,-0.0502072813 H,0,-3.6368842056,-2.3386166348,-0.5676431214 H,0,-4.4951831667,0.0187142402,-0.5771194326 H,0,-3.0007135903,1.8326705587,0.2930884686 H,0,-1.3283879797,-2.7608464171,0.3121038979 C,0,-1.8028910953,0.4832244381,1.5717867383 H,0,-0.94247717,1.2038726008,1.557620373 H,0,-2.3633483932,0.6748523017,2.5295452233 C,0,-1.2819080083,-0.9478492328,1.5776745933 H,0,-0.1595349308,-0.9467161776,1.5665394162 H,0,-1.5905695987,-1.4479771131,2.5382701163 C,0,-1.2780686949,-1.3644964323,-2.296846904 C,0,-0.7317620021,-0.6976452113,-1.0824919187 C,0,-1.2133258697,0.625958745,-1.0877340685 C,0,-2.0572457221,0.7773922234,-2.3053621888 O,0,-2.0781572661,-0.4456677678,-3.004527942 H,0,0.2037163117,-1.0415031642,-0.6340169634 H,0,-0.7187983114,1.4937016585,-0.6439044558 O,0,-1.1752889035,-2.478272603,-2.7855164033 O,0,-2.6929742095,1.6933461949,-2.8020971251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.3992 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(3,21) 2.3993 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,20) 2.2323 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2128 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7347 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3289 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9683 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9243 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.742 calculate D2E/DX2 analytically ! ! A7 A(1,2,20) 123.7035 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 116.2584 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.0396 calculate D2E/DX2 analytically ! ! A10 A(8,2,20) 81.6003 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 94.8446 calculate D2E/DX2 analytically ! ! A12 A(12,2,20) 83.0103 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 119.969 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 119.9218 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 96.7529 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 123.7149 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 116.2601 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 98.0371 calculate D2E/DX2 analytically ! ! A19 A(7,3,21) 81.6093 calculate D2E/DX2 analytically ! ! A20 A(9,3,17) 94.8365 calculate D2E/DX2 analytically ! ! A21 A(9,3,21) 82.991 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.2182 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 120.3251 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.7328 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 110.0827 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 107.4577 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 113.5573 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.4388 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.9453 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.0785 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 113.5602 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 110.0853 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 107.4553 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.9427 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.0779 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A37 A(12,13,20) 99.9303 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 109.0178 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 134.762 calculate D2E/DX2 analytically ! ! A40 A(19,15,22) 116.218 calculate D2E/DX2 analytically ! ! A41 A(2,16,15) 100.029 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 107.5778 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 106.998 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 120.5117 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 126.145 calculate D2E/DX2 analytically ! ! A46 A(3,17,16) 107.5752 calculate D2E/DX2 analytically ! ! A47 A(3,17,18) 100.016 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 106.9988 calculate D2E/DX2 analytically ! ! A49 A(16,17,21) 126.1491 calculate D2E/DX2 analytically ! ! A50 A(18,17,21) 120.5113 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 109.0186 calculate D2E/DX2 analytically ! ! A52 A(17,18,23) 134.765 calculate D2E/DX2 analytically ! ! A53 A(19,18,23) 116.2143 calculate D2E/DX2 analytically ! ! A54 A(15,19,18) 107.964 calculate D2E/DX2 analytically ! ! A55 A(2,20,13) 55.2287 calculate D2E/DX2 analytically ! ! A56 A(13,20,16) 104.5876 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2334 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6718 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.8933 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -68.7522 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 1.0527 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -156.042 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 104.3929 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) 101.534 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0087 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.3326 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.3183 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0056 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -32.2118 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) -155.9668 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) 88.5124 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,9) 169.8724 calculate D2E/DX2 analytically ! ! D17 D(8,2,12,13) 46.1174 calculate D2E/DX2 analytically ! ! D18 D(8,2,12,14) -69.4034 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 68.4335 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -55.3215 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -170.8423 calculate D2E/DX2 analytically ! ! D22 D(20,2,12,9) 92.8512 calculate D2E/DX2 analytically ! ! D23 D(20,2,12,13) -30.9039 calculate D2E/DX2 analytically ! ! D24 D(20,2,12,14) -146.4246 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -54.0103 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 57.5475 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,15) 67.6371 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,17) 179.1948 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,15) -174.9509 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,17) -63.3932 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,13) 138.6633 calculate D2E/DX2 analytically ! ! D32 D(8,2,20,13) -100.7752 calculate D2E/DX2 analytically ! ! D33 D(12,2,20,13) 17.1728 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,1) 169.2206 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,6) -1.0622 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,1) -33.6849 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,6) 156.0323 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,1) 65.8766 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,6) -104.4062 calculate D2E/DX2 analytically ! ! D40 D(21,3,4,1) 68.7183 calculate D2E/DX2 analytically ! ! D41 D(21,3,4,6) -101.5645 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,10) 155.9686 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,11) -88.5105 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,12) 32.2143 calculate D2E/DX2 analytically ! ! D45 D(7,3,9,10) -46.116 calculate D2E/DX2 analytically ! ! D46 D(7,3,9,11) 69.4048 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,12) -169.8703 calculate D2E/DX2 analytically ! ! D48 D(17,3,9,10) 55.316 calculate D2E/DX2 analytically ! ! D49 D(17,3,9,11) 170.8369 calculate D2E/DX2 analytically ! ! D50 D(17,3,9,12) -68.4382 calculate D2E/DX2 analytically ! ! D51 D(21,3,9,10) 30.9048 calculate D2E/DX2 analytically ! ! D52 D(21,3,9,11) 146.4257 calculate D2E/DX2 analytically ! ! D53 D(21,3,9,12) -92.8495 calculate D2E/DX2 analytically ! ! D54 D(4,3,17,16) -57.5097 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) 54.0429 calculate D2E/DX2 analytically ! ! D56 D(7,3,17,16) -179.1597 calculate D2E/DX2 analytically ! ! D57 D(7,3,17,18) -67.6072 calculate D2E/DX2 analytically ! ! D58 D(9,3,17,16) 63.4287 calculate D2E/DX2 analytically ! ! D59 D(9,3,17,18) 174.9812 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,2) 0.0003 calculate D2E/DX2 analytically ! ! D61 D(3,9,12,13) 123.8329 calculate D2E/DX2 analytically ! ! D62 D(3,9,12,14) -119.806 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,2) -123.8288 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,13) 0.0039 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,14) 116.3649 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,2) 119.8083 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,13) -116.3591 calculate D2E/DX2 analytically ! ! D68 D(11,9,12,14) 0.002 calculate D2E/DX2 analytically ! ! D69 D(2,12,13,20) 33.7944 calculate D2E/DX2 analytically ! ! D70 D(9,12,13,20) -92.0382 calculate D2E/DX2 analytically ! ! D71 D(14,12,13,20) 149.9548 calculate D2E/DX2 analytically ! ! D72 D(12,13,20,2) -23.2715 calculate D2E/DX2 analytically ! ! D73 D(12,13,20,16) 20.1461 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,2) 111.6849 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,17) -0.3245 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,20) -153.9695 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,2) -68.9038 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,17) 179.0869 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,20) 25.4418 calculate D2E/DX2 analytically ! ! D80 D(16,15,19,18) 0.5319 calculate D2E/DX2 analytically ! ! D81 D(22,15,19,18) -179.0022 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,3) -0.0193 calculate D2E/DX2 analytically ! ! D83 D(2,16,17,18) -106.7339 calculate D2E/DX2 analytically ! ! D84 D(2,16,17,21) 101.5266 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,3) 106.7107 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,18) -0.004 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,21) -151.7435 calculate D2E/DX2 analytically ! ! D88 D(20,16,17,3) -101.5587 calculate D2E/DX2 analytically ! ! D89 D(20,16,17,18) 151.7267 calculate D2E/DX2 analytically ! ! D90 D(20,16,17,21) -0.0128 calculate D2E/DX2 analytically ! ! D91 D(15,16,20,13) -139.6345 calculate D2E/DX2 analytically ! ! D92 D(17,16,20,13) 72.0827 calculate D2E/DX2 analytically ! ! D93 D(3,17,18,19) -111.6704 calculate D2E/DX2 analytically ! ! D94 D(3,17,18,23) 68.908 calculate D2E/DX2 analytically ! ! D95 D(16,17,18,19) 0.3311 calculate D2E/DX2 analytically ! ! D96 D(16,17,18,23) -179.0904 calculate D2E/DX2 analytically ! ! D97 D(21,17,18,19) 153.9859 calculate D2E/DX2 analytically ! ! D98 D(21,17,18,23) -25.4357 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.5343 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) 179.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083623 -1.543611 -0.044897 2 6 0 -1.804119 -1.776622 0.454240 3 6 0 -2.732718 0.774048 0.443721 4 6 0 -3.561612 -0.230678 -0.050207 5 1 0 -3.636884 -2.338617 -0.567643 6 1 0 -4.495183 0.018714 -0.577119 7 1 0 -3.000714 1.832671 0.293088 8 1 0 -1.328388 -2.760846 0.312104 9 6 0 -1.802891 0.483224 1.571787 10 1 0 -0.942477 1.203873 1.557620 11 1 0 -2.363348 0.674852 2.529545 12 6 0 -1.281908 -0.947849 1.577675 13 1 0 -0.159535 -0.946716 1.566539 14 1 0 -1.590570 -1.447977 2.538270 15 6 0 -1.278069 -1.364496 -2.296847 16 6 0 -0.731762 -0.697645 -1.082492 17 6 0 -1.213326 0.625959 -1.087734 18 6 0 -2.057246 0.777392 -2.305362 19 8 0 -2.078157 -0.445668 -3.004528 20 1 0 0.203716 -1.041503 -0.634017 21 1 0 -0.718798 1.493702 -0.643904 22 8 0 -1.175289 -2.478273 -2.785516 23 8 0 -2.692974 1.693346 -2.802097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.394457 2.714465 0.000000 4 C 1.397246 2.394409 1.393020 0.000000 5 H 1.100634 2.172352 3.395446 2.171822 0.000000 6 H 2.171779 3.395403 2.172309 1.100631 2.508740 7 H 3.394170 3.805890 1.102359 2.165610 4.306415 8 H 2.165632 1.102371 3.805909 3.394159 2.506270 9 C 2.891713 2.521074 1.490533 2.496722 3.987916 10 H 3.834219 3.292904 2.151856 3.391594 4.932120 11 H 3.473922 3.260269 2.120598 2.985120 4.505049 12 C 2.496768 1.490528 2.521037 2.891606 3.475994 13 H 3.391652 2.151885 3.292874 3.834151 4.310926 14 H 2.985148 2.120564 3.260220 3.473765 3.824570 15 C 2.891952 2.831087 3.768300 3.398162 3.082704 16 C 2.706199 2.162333 2.915309 3.048233 3.376032 17 C 3.048369 2.915324 2.162368 2.706425 3.864303 18 C 3.398560 3.768616 2.830853 2.892239 3.901850 19 O 3.312983 3.716128 3.715720 3.312834 3.457064 20 H 3.377244 2.399188 3.616682 3.895635 4.054272 21 H 3.895700 3.616470 2.399313 3.377507 4.817438 22 O 3.467899 3.373983 4.840573 4.269442 3.316311 23 O 4.269971 4.840916 3.373725 3.468328 4.705367 6 7 8 9 10 6 H 0.000000 7 H 2.506220 0.000000 8 H 4.306422 4.888500 0.000000 9 C 3.475918 2.211527 3.512257 0.000000 10 H 4.310851 2.496150 4.173636 1.122429 0.000000 11 H 3.824474 2.597791 4.218082 1.126115 1.800937 12 C 3.987796 3.512228 2.211513 1.522967 2.178422 13 H 4.932056 4.173603 2.496176 2.178389 2.288692 14 H 4.504844 4.218056 2.597726 2.169956 2.900690 15 C 3.901354 4.460622 2.959552 4.319240 4.643927 16 C 3.864183 3.666451 2.560793 3.096283 3.260424 17 C 3.376398 2.560777 3.666502 2.727822 2.721258 18 C 3.083173 2.959001 4.461109 3.896603 4.043171 19 O 3.456874 4.112932 4.113667 4.677742 4.982364 20 H 4.817360 4.403268 2.489705 3.349155 3.340471 21 H 4.054766 2.489979 4.403037 2.665635 2.231758 22 O 4.704642 5.603054 3.114248 5.305699 5.698704 23 O 3.317058 3.113565 5.603586 4.624662 4.723448 11 12 13 14 15 11 H 0.000000 12 C 2.169961 0.000000 13 H 2.900631 1.122429 0.000000 14 H 2.259130 1.126119 1.800940 0.000000 15 C 5.350779 3.896861 4.043688 4.845924 0.000000 16 C 4.194358 2.727957 2.721552 3.796112 1.489228 17 C 3.796005 3.096123 3.260207 4.194214 2.329819 18 C 4.845673 4.319211 4.643865 5.350778 2.279227 19 O 5.653571 4.677903 4.982652 5.653758 1.408971 20 H 4.420840 2.665976 2.232350 3.667164 2.250559 21 H 3.666857 3.348683 3.339832 4.420373 3.348776 22 O 6.293136 4.625040 4.724173 5.438444 1.220598 23 O 5.438050 5.305603 5.698529 6.293070 3.406998 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329818 1.489212 0.000000 19 O 2.360190 2.360173 1.408952 0.000000 20 H 1.092926 2.234792 3.348690 3.343843 0.000000 21 H 2.234844 1.092941 2.250552 3.343883 2.697850 22 O 2.503526 3.538384 3.407015 2.234865 2.931708 23 O 3.538394 2.503541 1.220601 2.234806 4.535503 21 22 23 21 H 0.000000 22 O 4.535578 0.000000 23 O 2.931727 4.439149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846058 -0.699025 1.435832 2 6 0 1.303668 -1.357275 0.296595 3 6 0 1.303262 1.357189 0.297248 4 6 0 0.845954 0.698221 1.436167 5 1 0 0.348907 -1.255035 2.245207 6 1 0 0.348780 1.253705 2.245885 7 1 0 1.152955 2.444199 0.192311 8 1 0 1.153756 -2.444301 0.191126 9 6 0 2.401698 0.761817 -0.515560 10 1 0 2.352518 1.144939 -1.569431 11 1 0 3.376191 1.129941 -0.087796 12 6 0 2.401912 -0.761151 -0.515913 13 1 0 2.352910 -1.143752 -1.569982 14 1 0 3.376501 -1.129189 -0.088282 15 6 0 -1.466933 -1.139599 -0.243259 16 6 0 -0.277289 -0.704214 -1.026194 17 6 0 -0.277294 0.704281 -1.026152 18 6 0 -1.466976 1.139628 -0.243286 19 8 0 -2.154839 0.000019 0.218538 20 1 0 0.142217 -1.348832 -1.802706 21 1 0 0.142366 1.349018 -1.802502 22 8 0 -1.949509 -2.219579 0.057776 23 8 0 -1.949584 2.219570 0.057849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578264 0.8580956 0.6509478 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 468.6228766942 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\endots.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) = -0.515047850681E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -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=6.35D-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= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44111 -1.36644 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45833 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083397 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847272 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847290 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.909891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678892 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206879 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206904 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678895 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258649 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826728 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265271 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265285 Mulliken charges: 1 1 C -0.150353 2 C -0.083397 3 C -0.083420 4 C -0.150376 5 H 0.152728 6 H 0.152710 7 H 0.138725 8 H 0.138715 9 C -0.140034 10 H 0.090104 11 H 0.099381 12 C -0.140042 13 H 0.090109 14 H 0.099383 15 C 0.321108 16 C -0.206879 17 C -0.206904 18 C 0.321105 19 O -0.258649 20 H 0.173268 21 H 0.173272 22 O -0.265271 23 O -0.265285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002375 2 C 0.055318 3 C 0.055305 4 C 0.002334 9 C 0.049451 12 C 0.049451 15 C 0.321108 16 C -0.033610 17 C -0.033631 18 C 0.321105 19 O -0.258649 22 O -0.265271 23 O -0.265285 APT charges: 1 1 C -0.189026 2 C -0.066449 3 C -0.066477 4 C -0.189020 5 H 0.147460 6 H 0.147443 7 H 0.098166 8 H 0.098164 9 C -0.041885 10 H 0.036085 11 H 0.050503 12 C -0.041932 13 H 0.036094 14 H 0.050508 15 C 1.114955 16 C -0.150654 17 C -0.150768 18 C 1.114988 19 O -0.809721 20 H 0.116787 21 H 0.116815 22 O -0.711004 23 O -0.711032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041566 2 C 0.031715 3 C 0.031689 4 C -0.041577 9 C 0.044703 12 C 0.044669 15 C 1.114955 16 C -0.033866 17 C -0.033952 18 C 1.114988 19 O -0.809721 22 O -0.711004 23 O -0.711032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8578 Y= -0.0003 Z= -1.9277 Tot= 6.1668 N-N= 4.686228766942D+02 E-N=-8.394492215518D+02 KE=-4.711702511593D+01 Exact polarizability: 98.593 -0.005 121.594 0.848 0.001 82.625 Approx polarizability: 66.329 -0.006 116.027 0.813 0.000 72.223 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 --- -806.4086 -1.6002 -1.1235 -0.3081 -0.0104 0.5028 Low frequencies --- 1.9878 62.4445 111.7674 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5076427 23.5697018 8.9782616 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 -- -806.4086 62.4444 111.7674 Red. masses -- 6.7020 4.3324 6.7998 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5367 1.5334 3.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 11 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6593 166.4583 188.0148 Red. masses -- 7.1838 15.5252 2.2252 Frc consts -- 0.0547 0.2535 0.0463 IR Inten -- 0.2321 0.9952 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.02 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 8 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 12 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7696 241.4345 340.3346 Red. masses -- 4.0735 3.2218 3.0424 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6967 0.6169 0.4201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 5 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 8 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.21 0.09 -0.13 -0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.3461 447.5678 492.3540 Red. masses -- 10.8505 7.7048 2.1133 Frc consts -- 0.9841 0.9094 0.3018 IR Inten -- 18.4939 0.2220 0.3125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 -0.07 0.00 0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 6 1 -0.07 0.00 0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 7 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 11 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 12 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 14 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6986 583.2077 600.5888 Red. masses -- 6.4138 5.5392 5.4333 Frc consts -- 1.1419 1.1100 1.1547 IR Inten -- 11.8628 0.8299 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 9 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 10 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 11 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 12 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 13 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 14 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 16 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 17 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 18 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 21 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8924 698.3509 732.3393 Red. masses -- 7.2721 12.1320 5.9015 Frc consts -- 1.9689 3.4860 1.8648 IR Inten -- 6.6255 1.4021 5.9388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 8 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 11 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 12 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 13 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 15 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3524 800.3287 801.8173 Red. masses -- 6.3592 1.2579 1.1393 Frc consts -- 2.2408 0.4747 0.4315 IR Inten -- 2.2947 0.9135 62.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 7 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6790 895.8385 974.0046 Red. masses -- 1.5251 1.1396 1.5959 Frc consts -- 0.6953 0.5388 0.8921 IR Inten -- 1.6598 15.7508 0.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 2 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 4 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 5 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 9 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 11 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 12 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 13 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 14 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 1 0.01 0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.02 0.06 -0.01 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7665 982.9047 995.1584 Red. masses -- 1.3121 1.4262 1.8995 Frc consts -- 0.7436 0.8118 1.1083 IR Inten -- 1.7852 6.1701 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 0.18 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 -0.26 0.06 -0.14 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 10 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 11 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 12 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 13 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 14 1 0.07 0.16 0.01 0.04 0.02 -0.06 -0.11 -0.13 0.14 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.21 0.33 -0.15 0.31 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7408 1060.3990 1071.3750 Red. masses -- 2.1777 1.6518 1.9844 Frc consts -- 1.4383 1.0943 1.3421 IR Inten -- 1.7681 2.3162 7.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 8 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 17 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 18 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 20 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 21 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0696 1099.5476 1099.6997 Red. masses -- 1.5999 2.3288 1.7806 Frc consts -- 1.1283 1.6589 1.2687 IR Inten -- 5.1828 7.7930 13.9564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 0.00 -0.03 -0.01 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.14 -0.34 0.19 7 1 0.03 0.03 0.16 0.04 0.00 -0.05 0.04 0.11 0.16 8 1 0.03 -0.03 0.16 0.03 0.01 -0.06 -0.05 0.11 -0.16 9 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 10 1 0.06 -0.05 -0.05 0.01 -0.04 -0.01 0.08 -0.25 -0.10 11 1 -0.05 0.19 0.01 0.02 -0.04 -0.04 0.23 -0.18 -0.22 12 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 -0.10 -0.01 0.02 13 1 0.06 0.05 -0.05 0.00 0.02 0.00 -0.08 -0.25 0.10 14 1 -0.05 -0.19 0.01 0.00 0.02 -0.02 -0.23 -0.18 0.23 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 0.06 0.13 0.01 -0.10 0.03 -0.02 0.01 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 0.00 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.02 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.01 0.06 0.00 20 1 0.27 0.55 -0.16 0.42 0.43 -0.29 -0.03 0.11 -0.13 21 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.00 0.14 0.15 22 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 -0.01 0.00 23 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4618 1170.7339 1182.0185 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6780 1.5625 0.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 13 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5507 1204.1052 1208.9380 Red. masses -- 1.4139 1.1488 3.0723 Frc consts -- 1.2026 0.9813 2.6456 IR Inten -- 1.1200 32.9107 234.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 11 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 12 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 14 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.00 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4198 1306.5629 1335.6750 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8636 1.3891 IR Inten -- 2.6926 10.9779 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4285 1391.5147 1403.8517 Red. masses -- 1.1131 8.0460 1.4335 Frc consts -- 1.2697 9.1792 1.6645 IR Inten -- 2.6345 207.5431 10.5778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 8 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 10 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 12 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 13 1 0.44 -0.24 0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.41 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2339 1441.4011 1480.0534 Red. masses -- 2.1017 2.3167 5.6599 Frc consts -- 2.4557 2.8359 7.3049 IR Inten -- 1.5241 3.1183 98.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 2 6 0.02 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 8 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 10 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 11 1 0.05 -0.34 0.25 -0.17 0.30 0.19 0.13 -0.16 -0.09 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 13 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.04 14 1 0.05 0.34 0.25 0.17 0.30 -0.19 0.13 0.16 -0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 21 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9704 1672.5274 1695.4592 Red. masses -- 4.5389 9.5414 8.4349 Frc consts -- 6.3833 15.7257 14.2858 IR Inten -- 2.8083 13.5675 18.2383 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.2141 2175.6465 2985.5577 Red. masses -- 13.1577 12.8774 1.0862 Frc consts -- 34.1620 35.9133 5.7043 IR Inten -- 616.7344 199.8251 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0755 3078.3918 3079.2804 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2938 6.3409 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.54 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 13 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4722 3165.4425 3179.5126 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.5855 10.5713 46.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.09 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.34 -0.51 7 1 -0.09 0.65 -0.07 -0.10 0.70 -0.07 0.02 -0.16 0.02 8 1 0.10 0.70 0.07 -0.09 -0.64 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8839 3220.1459 3226.9574 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8757 52.8169 86.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.27 0.41 0.49 0.27 -0.42 -0.50 21 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 0.27 0.41 -0.49 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.809482103.193682772.48210 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00000 Z 0.01763 0.00000 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): 1.25783 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.1 (Joules/Mol) 116.08894 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.81 163.53 239.50 270.51 (Kelvin) 319.08 347.37 489.66 564.50 643.95 708.39 790.89 839.10 864.11 975.33 1004.77 1053.67 1112.68 1151.49 1153.63 1265.66 1288.91 1401.37 1411.10 1414.18 1431.81 1523.29 1525.68 1541.47 1574.12 1582.00 1582.22 1676.84 1684.42 1700.66 1728.76 1732.44 1739.39 1784.69 1879.85 1921.74 2001.95 2002.08 2019.83 2026.13 2073.85 2129.46 2222.86 2406.39 2439.38 3020.30 3130.27 4295.55 4327.94 4429.11 4430.39 4552.96 4554.36 4574.60 4589.53 4633.07 4642.87 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.558 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 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 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339528D-68 -68.469124 -157.655984 Total V=0 0.421270D+17 16.624560 38.279464 Vib (Bot) 0.351110D-82 -82.454557 -189.858634 Vib (Bot) 1 0.330603D+01 0.519307 1.195748 Vib (Bot) 2 0.183179D+01 0.262875 0.605293 Vib (Bot) 3 0.180056D+01 0.255407 0.588096 Vib (Bot) 4 0.121206D+01 0.083522 0.192317 Vib (Bot) 5 0.106526D+01 0.027454 0.063216 Vib (Bot) 6 0.891270D+00 -0.049991 -0.115108 Vib (Bot) 7 0.811617D+00 -0.090649 -0.208726 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456814D+00 -0.340261 -0.783479 Vib (Bot) 10 0.383909D+00 -0.415772 -0.957350 Vib (Bot) 11 0.336069D+00 -0.473571 -1.090438 Vib (Bot) 12 0.285571D+00 -0.544286 -1.253265 Vib (Bot) 13 0.260443D+00 -0.584287 -1.345371 Vib (Bot) 14 0.248472D+00 -0.604723 -1.392426 Vib (V=0) 0.435639D+03 2.639127 6.076814 Vib (V=0) 1 0.384362D+01 0.584741 1.346416 Vib (V=0) 2 0.239880D+01 0.379994 0.874970 Vib (V=0) 3 0.236869D+01 0.374508 0.862337 Vib (V=0) 4 0.181114D+01 0.257951 0.593954 Vib (V=0) 5 0.167676D+01 0.224472 0.516866 Vib (V=0) 6 0.152194D+01 0.182398 0.419986 Vib (V=0) 7 0.145327D+01 0.162346 0.373816 Vib (V=0) 8 0.123997D+01 0.093410 0.215083 Vib (V=0) 9 0.117726D+01 0.070872 0.163188 Vib (V=0) 10 0.113039D+01 0.053227 0.122559 Vib (V=0) 11 0.110245D+01 0.042358 0.097532 Vib (V=0) 12 0.107580D+01 0.031733 0.073069 Vib (V=0) 13 0.106376D+01 0.026846 0.061814 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017544 0.000015359 0.000010389 2 6 0.000015994 -0.000021609 -0.000007083 3 6 0.000013712 0.000026197 0.000016409 4 6 -0.000031078 -0.000033678 -0.000022689 5 1 0.000002586 0.000000730 0.000003416 6 1 -0.000001082 0.000004169 -0.000002840 7 1 0.000002648 0.000009181 0.000004896 8 1 0.000005431 0.000002519 0.000003274 9 6 0.000000370 -0.000001307 -0.000005581 10 1 0.000000301 -0.000000005 0.000001159 11 1 -0.000001322 0.000000520 -0.000001120 12 6 0.000000315 0.000002973 0.000002836 13 1 -0.000000135 -0.000004555 -0.000005502 14 1 0.000000756 -0.000000217 -0.000000487 15 6 0.000008470 -0.000048448 -0.000036227 16 6 0.000005772 0.000004450 0.000007468 17 6 -0.000000606 0.000008977 0.000006511 18 6 -0.000047221 0.000049194 -0.000032434 19 8 0.000012725 -0.000019538 0.000002307 20 1 0.000003273 -0.000004206 -0.000000248 21 1 -0.000001297 -0.000007115 -0.000007033 22 8 -0.000009787 0.000059130 0.000029090 23 8 0.000037719 -0.000042721 0.000033488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059130 RMS 0.000018901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066426 RMS 0.000008165 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 --- -0.05749 0.00097 0.00314 0.00797 0.00815 Eigenvalues --- 0.00849 0.00989 0.01003 0.01131 0.01382 Eigenvalues --- 0.01563 0.01770 0.01817 0.02052 0.02197 Eigenvalues --- 0.02267 0.02907 0.02972 0.03284 0.03391 Eigenvalues --- 0.03408 0.03569 0.03647 0.04516 0.04682 Eigenvalues --- 0.05353 0.05587 0.05658 0.06492 0.07372 Eigenvalues --- 0.07674 0.08227 0.10989 0.11058 0.11300 Eigenvalues --- 0.12465 0.14018 0.15302 0.16609 0.23886 Eigenvalues --- 0.27447 0.28641 0.29897 0.30405 0.31237 Eigenvalues --- 0.31648 0.34230 0.34536 0.34764 0.35172 Eigenvalues --- 0.35803 0.36203 0.36473 0.38702 0.38963 Eigenvalues --- 0.39867 0.42209 0.49428 0.53092 0.59925 Eigenvalues --- 0.66977 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D84 D87 1 0.50923 0.48535 0.18389 -0.17878 -0.17227 R12 D88 D89 D97 D98 1 0.16355 0.15780 0.15497 0.15400 0.15378 Angle between quadratic step and forces= 80.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R2 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R6 4.08622 0.00000 0.00000 0.00010 0.00010 4.08632 R7 4.53381 0.00000 0.00000 0.00019 0.00019 4.53400 R8 2.63243 0.00004 0.00000 0.00006 0.00006 2.63249 R9 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R12 4.53404 0.00000 0.00000 -0.00005 -0.00005 4.53400 R13 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R14 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.87799 0.00001 0.00000 0.00000 0.00000 2.87799 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R19 4.21853 0.00000 0.00000 -0.00078 -0.00078 4.21775 R20 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R22 2.30660 -0.00007 0.00000 -0.00006 -0.00006 2.30654 R23 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R24 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R25 2.81420 0.00000 0.00000 0.00003 0.00003 2.81424 R26 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R27 2.66253 0.00001 0.00000 0.00002 0.00002 2.66255 R28 2.30660 -0.00007 0.00000 -0.00006 -0.00006 2.30654 A1 2.06320 0.00001 0.00000 0.00006 0.00006 2.06326 A2 2.10722 -0.00001 0.00000 -0.00006 -0.00006 2.10716 A3 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A4 2.09384 0.00000 0.00000 0.00008 0.00008 2.09392 A5 2.09307 0.00000 0.00000 -0.00005 -0.00005 2.09302 A6 1.68847 0.00000 0.00000 0.00014 0.00014 1.68861 A7 2.15903 0.00000 0.00000 0.00014 0.00014 2.15917 A8 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A9 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A10 1.42419 0.00000 0.00000 0.00006 0.00006 1.42425 A11 1.65535 0.00000 0.00000 -0.00015 -0.00015 1.65520 A12 1.44880 0.00000 0.00000 -0.00023 -0.00023 1.44858 A13 2.09385 0.00000 0.00000 0.00007 0.00007 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A16 2.15923 0.00000 0.00000 -0.00006 -0.00006 2.15917 A17 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A18 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A19 1.42435 0.00000 0.00000 -0.00010 -0.00010 1.42425 A20 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A21 1.44847 0.00000 0.00000 0.00011 0.00011 1.44858 A22 2.06330 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A23 2.10007 0.00001 0.00000 0.00006 0.00006 2.10013 A24 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A25 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A26 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A27 1.98195 0.00000 0.00000 0.00005 0.00004 1.98199 A28 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A29 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A30 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A31 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A32 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A33 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A34 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A35 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A36 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A37 1.74411 0.00000 0.00000 0.00017 0.00017 1.74428 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A40 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 A41 1.74583 0.00000 0.00000 -0.00012 -0.00012 1.74572 A42 1.87759 0.00000 0.00000 -0.00001 -0.00001 1.87757 A43 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A44 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A45 2.20165 0.00000 0.00000 0.00006 0.00006 2.20170 A46 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A47 1.74561 0.00000 0.00000 0.00011 0.00011 1.74572 A48 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A49 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A50 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A51 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A52 2.35209 -0.00001 0.00000 -0.00006 -0.00006 2.35203 A53 2.02832 0.00001 0.00000 0.00007 0.00007 2.02839 A54 1.88433 0.00000 0.00000 0.00001 0.00001 1.88433 A55 0.96392 0.00000 0.00000 0.00004 0.00004 0.96396 A56 1.82540 0.00000 0.00000 0.00012 0.00012 1.82552 D1 -2.95368 0.00000 0.00000 0.00011 0.00011 -2.95357 D2 0.58768 0.00000 0.00000 0.00009 0.00009 0.58778 D3 -1.15005 0.00000 0.00000 0.00019 0.00019 -1.14986 D4 -1.19995 0.00000 0.00000 0.00035 0.00035 -1.19960 D5 0.01837 0.00000 0.00000 0.00008 0.00008 0.01845 D6 -2.72345 0.00000 0.00000 0.00006 0.00006 -2.72339 D7 1.82200 0.00000 0.00000 0.00016 0.00016 1.82216 D8 1.77210 0.00000 0.00000 0.00032 0.00032 1.77242 D9 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D10 2.97286 0.00000 0.00000 -0.00013 -0.00013 2.97273 D11 -2.97262 0.00000 0.00000 -0.00012 -0.00012 -2.97273 D12 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D13 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D14 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D15 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D16 2.96483 0.00000 0.00000 -0.00004 -0.00004 2.96480 D17 0.80490 0.00000 0.00000 -0.00004 -0.00004 0.80486 D18 -1.21132 0.00000 0.00000 -0.00002 -0.00002 -1.21134 D19 1.19439 0.00000 0.00000 0.00007 0.00007 1.19446 D20 -0.96554 0.00000 0.00000 0.00006 0.00006 -0.96548 D21 -2.98176 0.00000 0.00000 0.00008 0.00008 -2.98168 D22 1.62056 0.00000 0.00000 0.00001 0.00001 1.62057 D23 -0.53937 0.00000 0.00000 0.00000 0.00000 -0.53937 D24 -2.55559 0.00000 0.00000 0.00002 0.00002 -2.55557 D25 -0.94266 0.00000 0.00000 -0.00033 -0.00033 -0.94299 D26 1.00439 0.00000 0.00000 -0.00037 -0.00037 1.00402 D27 1.18049 0.00000 0.00000 -0.00022 -0.00022 1.18027 D28 3.12754 0.00000 0.00000 -0.00026 -0.00026 3.12728 D29 -3.05347 0.00000 0.00000 -0.00027 -0.00027 -3.05374 D30 -1.10642 0.00000 0.00000 -0.00032 -0.00032 -1.10674 D31 2.42013 0.00000 0.00000 -0.00013 -0.00013 2.42000 D32 -1.75886 0.00000 0.00000 0.00004 0.00004 -1.75882 D33 0.29972 0.00000 0.00000 0.00005 0.00005 0.29978 D34 2.95346 0.00000 0.00000 0.00012 0.00012 2.95357 D35 -0.01854 0.00000 0.00000 0.00009 0.00009 -0.01845 D36 -0.58791 0.00000 0.00000 0.00014 0.00014 -0.58778 D37 2.72328 0.00000 0.00000 0.00011 0.00011 2.72339 D38 1.14976 0.00000 0.00000 0.00010 0.00010 1.14986 D39 -1.82223 0.00000 0.00000 0.00007 0.00007 -1.82216 D40 1.19936 0.00000 0.00000 0.00024 0.00024 1.19960 D41 -1.77264 0.00000 0.00000 0.00021 0.00021 -1.77242 D42 2.72217 0.00000 0.00000 -0.00002 -0.00002 2.72214 D43 -1.54480 0.00000 0.00000 -0.00004 -0.00004 -1.54484 D44 0.56225 0.00000 0.00000 -0.00004 -0.00004 0.56220 D45 -0.80488 0.00000 0.00000 0.00002 0.00002 -0.80486 D46 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D47 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D48 0.96545 0.00000 0.00000 0.00004 0.00004 0.96548 D49 2.98167 0.00000 0.00000 0.00002 0.00002 2.98168 D50 -1.19447 0.00000 0.00000 0.00002 0.00002 -1.19446 D51 0.53939 0.00000 0.00000 -0.00002 -0.00002 0.53937 D52 2.55561 0.00000 0.00000 -0.00004 -0.00004 2.55557 D53 -1.62053 0.00000 0.00000 -0.00004 -0.00004 -1.62057 D54 -1.00373 0.00000 0.00000 -0.00029 -0.00029 -1.00402 D55 0.94323 0.00000 0.00000 -0.00024 -0.00024 0.94299 D56 -3.12693 -0.00001 0.00000 -0.00035 -0.00035 -3.12728 D57 -1.17997 -0.00001 0.00000 -0.00030 -0.00030 -1.18027 D58 1.10704 0.00000 0.00000 -0.00030 -0.00030 1.10674 D59 3.05400 0.00000 0.00000 -0.00025 -0.00025 3.05374 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.16129 0.00000 0.00000 -0.00005 -0.00005 2.16125 D62 -2.09101 0.00000 0.00000 -0.00002 -0.00002 -2.09103 D63 -2.16122 0.00000 0.00000 -0.00003 -0.00003 -2.16125 D64 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D65 2.03095 0.00000 0.00000 -0.00004 -0.00004 2.03091 D66 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D67 -2.03085 0.00000 0.00000 -0.00006 -0.00006 -2.03091 D68 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 0.58982 0.00000 0.00000 0.00015 0.00015 0.58997 D70 -1.60637 0.00000 0.00000 0.00017 0.00017 -1.60620 D71 2.61720 0.00000 0.00000 0.00014 0.00014 2.61735 D72 -0.40616 0.00000 0.00000 -0.00007 -0.00007 -0.40624 D73 0.35162 0.00000 0.00000 -0.00024 -0.00024 0.35138 D74 1.94927 0.00000 0.00000 -0.00006 -0.00006 1.94921 D75 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D76 -2.68727 0.00000 0.00000 -0.00008 -0.00008 -2.68735 D77 -1.20260 0.00000 0.00000 0.00006 0.00006 -1.20254 D78 3.12566 0.00000 0.00000 0.00012 0.00012 3.12578 D79 0.44404 0.00000 0.00000 0.00004 0.00004 0.44409 D80 0.00928 0.00000 0.00000 -0.00008 -0.00008 0.00921 D81 -3.12418 0.00000 0.00000 -0.00017 -0.00017 -3.12435 D82 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D83 -1.86286 0.00000 0.00000 0.00020 0.00020 -1.86266 D84 1.77197 0.00000 0.00000 0.00031 0.00031 1.77228 D85 1.86245 0.00000 0.00000 0.00020 0.00020 1.86265 D86 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D87 -2.64842 0.00000 0.00000 0.00017 0.00017 -2.64825 D88 -1.77253 0.00000 0.00000 0.00025 0.00025 -1.77228 D89 2.64813 0.00000 0.00000 0.00012 0.00012 2.64825 D90 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D91 -2.43708 0.00000 0.00000 0.00022 0.00022 -2.43687 D92 1.25808 0.00000 0.00000 0.00014 0.00014 1.25822 D93 -1.94902 0.00000 0.00000 -0.00020 -0.00020 -1.94921 D94 1.20267 0.00000 0.00000 -0.00013 -0.00013 1.20254 D95 0.00578 0.00000 0.00000 -0.00012 -0.00012 0.00566 D96 -3.12572 0.00000 0.00000 -0.00006 -0.00006 -3.12578 D97 2.68756 0.00000 0.00000 -0.00021 -0.00021 2.68735 D98 -0.44394 0.00000 0.00000 -0.00015 -0.00015 -0.44409 D99 -0.00933 0.00000 0.00000 0.00012 0.00012 -0.00921 D100 3.12428 0.00000 0.00000 0.00007 0.00007 3.12435 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.741901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1623 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(3,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(3,21) 2.3993 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R16 R(9,12) 1.523 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,20) 2.2323 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.409 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2206 -DE/DX = -0.0001 ! ! R23 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R27 R(18,19) 1.409 -DE/DX = 0.0 ! ! R28 R(18,23) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 118.2128 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7347 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3289 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9683 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9243 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.742 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.7035 -DE/DX = 0.0 ! ! A8 A(8,2,12) 116.2584 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.0396 -DE/DX = 0.0 ! ! A10 A(8,2,20) 81.6003 -DE/DX = 0.0 ! ! A11 A(12,2,16) 94.8446 -DE/DX = 0.0 ! ! A12 A(12,2,20) 83.0103 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.969 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.9218 -DE/DX = 0.0 ! ! A15 A(4,3,17) 96.7529 -DE/DX = 0.0 ! ! A16 A(4,3,21) 123.7149 -DE/DX = 0.0 ! ! A17 A(7,3,9) 116.2601 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.0371 -DE/DX = 0.0 ! ! A19 A(7,3,21) 81.6093 -DE/DX = 0.0 ! ! A20 A(9,3,17) 94.8365 -DE/DX = 0.0 ! ! A21 A(9,3,21) 82.991 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.2182 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.3251 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.7328 -DE/DX = 0.0 ! ! A25 A(3,9,10) 110.0827 -DE/DX = 0.0 ! ! A26 A(3,9,11) 107.4577 -DE/DX = 0.0 ! ! A27 A(3,9,12) 113.5573 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.9453 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.0785 -DE/DX = 0.0 ! ! A31 A(2,12,9) 113.5602 -DE/DX = 0.0 ! ! A32 A(2,12,13) 110.0853 -DE/DX = 0.0 ! ! A33 A(2,12,14) 107.4553 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.9427 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.0779 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A37 A(12,13,20) 99.9303 -DE/DX = 0.0 ! ! A38 A(16,15,19) 109.0178 -DE/DX = 0.0 ! ! A39 A(16,15,22) 134.762 -DE/DX = 0.0 ! ! A40 A(19,15,22) 116.218 -DE/DX = 0.0 ! ! A41 A(2,16,15) 100.029 -DE/DX = 0.0 ! ! A42 A(2,16,17) 107.5778 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.998 -DE/DX = 0.0 ! ! A44 A(15,16,20) 120.5117 -DE/DX = 0.0 ! ! A45 A(17,16,20) 126.145 -DE/DX = 0.0 ! ! A46 A(3,17,16) 107.5752 -DE/DX = 0.0 ! ! A47 A(3,17,18) 100.016 -DE/DX = 0.0 ! ! A48 A(16,17,18) 106.9988 -DE/DX = 0.0 ! ! A49 A(16,17,21) 126.1491 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.5113 -DE/DX = 0.0 ! ! A51 A(17,18,19) 109.0186 -DE/DX = 0.0 ! ! A52 A(17,18,23) 134.765 -DE/DX = 0.0 ! ! A53 A(19,18,23) 116.2143 -DE/DX = 0.0 ! ! A54 A(15,19,18) 107.964 -DE/DX = 0.0 ! ! A55 A(2,20,13) 55.2287 -DE/DX = 0.0 ! ! A56 A(13,20,16) 104.5876 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2334 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6718 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -65.8933 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -68.7522 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 1.0527 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -156.042 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) 104.3929 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) 101.534 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0087 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.3326 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.3183 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0056 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -32.2118 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) -155.9668 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) 88.5124 -DE/DX = 0.0 ! ! D16 D(8,2,12,9) 169.8724 -DE/DX = 0.0 ! ! D17 D(8,2,12,13) 46.1174 -DE/DX = 0.0 ! ! D18 D(8,2,12,14) -69.4034 -DE/DX = 0.0 ! ! D19 D(16,2,12,9) 68.4335 -DE/DX = 0.0 ! ! D20 D(16,2,12,13) -55.3215 -DE/DX = 0.0 ! ! D21 D(16,2,12,14) -170.8423 -DE/DX = 0.0 ! ! D22 D(20,2,12,9) 92.8512 -DE/DX = 0.0 ! ! D23 D(20,2,12,13) -30.9039 -DE/DX = 0.0 ! ! D24 D(20,2,12,14) -146.4246 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -54.0103 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 57.5475 -DE/DX = 0.0 ! ! D27 D(8,2,16,15) 67.6371 -DE/DX = 0.0 ! ! D28 D(8,2,16,17) 179.1948 -DE/DX = 0.0 ! ! D29 D(12,2,16,15) -174.9509 -DE/DX = 0.0 ! ! D30 D(12,2,16,17) -63.3932 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) 138.6633 -DE/DX = 0.0 ! ! D32 D(8,2,20,13) -100.7752 -DE/DX = 0.0 ! ! D33 D(12,2,20,13) 17.1728 -DE/DX = 0.0 ! ! D34 D(7,3,4,1) 169.2206 -DE/DX = 0.0 ! ! D35 D(7,3,4,6) -1.0622 -DE/DX = 0.0 ! ! D36 D(9,3,4,1) -33.6849 -DE/DX = 0.0 ! ! D37 D(9,3,4,6) 156.0323 -DE/DX = 0.0 ! ! D38 D(17,3,4,1) 65.8766 -DE/DX = 0.0 ! ! D39 D(17,3,4,6) -104.4062 -DE/DX = 0.0 ! ! D40 D(21,3,4,1) 68.7183 -DE/DX = 0.0 ! ! D41 D(21,3,4,6) -101.5645 -DE/DX = 0.0 ! ! D42 D(4,3,9,10) 155.9686 -DE/DX = 0.0 ! ! D43 D(4,3,9,11) -88.5105 -DE/DX = 0.0 ! ! D44 D(4,3,9,12) 32.2143 -DE/DX = 0.0 ! ! D45 D(7,3,9,10) -46.116 -DE/DX = 0.0 ! ! D46 D(7,3,9,11) 69.4048 -DE/DX = 0.0 ! ! D47 D(7,3,9,12) -169.8703 -DE/DX = 0.0 ! ! D48 D(17,3,9,10) 55.316 -DE/DX = 0.0 ! ! D49 D(17,3,9,11) 170.8369 -DE/DX = 0.0 ! ! D50 D(17,3,9,12) -68.4382 -DE/DX = 0.0 ! ! D51 D(21,3,9,10) 30.9048 -DE/DX = 0.0 ! ! D52 D(21,3,9,11) 146.4257 -DE/DX = 0.0 ! ! D53 D(21,3,9,12) -92.8495 -DE/DX = 0.0 ! ! D54 D(4,3,17,16) -57.5097 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 54.0429 -DE/DX = 0.0 ! ! D56 D(7,3,17,16) -179.1597 -DE/DX = 0.0 ! ! D57 D(7,3,17,18) -67.6072 -DE/DX = 0.0 ! ! D58 D(9,3,17,16) 63.4287 -DE/DX = 0.0 ! ! D59 D(9,3,17,18) 174.9812 -DE/DX = 0.0 ! ! D60 D(3,9,12,2) 0.0003 -DE/DX = 0.0 ! ! D61 D(3,9,12,13) 123.8329 -DE/DX = 0.0 ! ! D62 D(3,9,12,14) -119.806 -DE/DX = 0.0 ! ! D63 D(10,9,12,2) -123.8288 -DE/DX = 0.0 ! ! D64 D(10,9,12,13) 0.0039 -DE/DX = 0.0 ! ! D65 D(10,9,12,14) 116.3649 -DE/DX = 0.0 ! ! D66 D(11,9,12,2) 119.8083 -DE/DX = 0.0 ! ! D67 D(11,9,12,13) -116.3591 -DE/DX = 0.0 ! ! D68 D(11,9,12,14) 0.002 -DE/DX = 0.0 ! ! D69 D(2,12,13,20) 33.7944 -DE/DX = 0.0 ! ! D70 D(9,12,13,20) -92.0382 -DE/DX = 0.0 ! ! D71 D(14,12,13,20) 149.9548 -DE/DX = 0.0 ! ! D72 D(12,13,20,2) -23.2715 -DE/DX = 0.0 ! ! D73 D(12,13,20,16) 20.1461 -DE/DX = 0.0 ! ! D74 D(19,15,16,2) 111.6849 -DE/DX = 0.0 ! ! D75 D(19,15,16,17) -0.3245 -DE/DX = 0.0 ! ! D76 D(19,15,16,20) -153.9695 -DE/DX = 0.0 ! ! D77 D(22,15,16,2) -68.9038 -DE/DX = 0.0 ! ! D78 D(22,15,16,17) 179.0869 -DE/DX = 0.0 ! ! D79 D(22,15,16,20) 25.4418 -DE/DX = 0.0 ! ! D80 D(16,15,19,18) 0.5319 -DE/DX = 0.0 ! ! D81 D(22,15,19,18) -179.0022 -DE/DX = 0.0 ! ! D82 D(2,16,17,3) -0.0193 -DE/DX = 0.0 ! ! D83 D(2,16,17,18) -106.7339 -DE/DX = 0.0 ! ! D84 D(2,16,17,21) 101.5266 -DE/DX = 0.0 ! ! D85 D(15,16,17,3) 106.7107 -DE/DX = 0.0 ! ! D86 D(15,16,17,18) -0.004 -DE/DX = 0.0 ! ! D87 D(15,16,17,21) -151.7435 -DE/DX = 0.0 ! ! D88 D(20,16,17,3) -101.5587 -DE/DX = 0.0 ! ! D89 D(20,16,17,18) 151.7267 -DE/DX = 0.0 ! ! D90 D(20,16,17,21) -0.0128 -DE/DX = 0.0 ! ! D91 D(15,16,20,13) -139.6345 -DE/DX = 0.0 ! ! D92 D(17,16,20,13) 72.0827 -DE/DX = 0.0 ! ! D93 D(3,17,18,19) -111.6704 -DE/DX = 0.0 ! ! D94 D(3,17,18,23) 68.908 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) 0.3311 -DE/DX = 0.0 ! ! D96 D(16,17,18,23) -179.0904 -DE/DX = 0.0 ! ! D97 D(21,17,18,19) 153.9859 -DE/DX = 0.0 ! ! D98 D(21,17,18,23) -25.4357 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5343 -DE/DX = 0.0 ! ! 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0.00002276,0.00004719,0.00001107,-0.00003544,0.00003864,-0.00234738,-0 .00285999,-0.00193064,-0.00341047,-0.00205501,-0.00305363,-0.03173333, 0.02883437,-0.01904344,-0.20949317,0.29245094,-0.22429566,0.00403348,0 .00126443,0.01860339,0.00051079,0.00111349,0.00006303,-0.00015976,0.00 091336,-0.00055903,0.00112869,-0.00065239,0.00086020,0.24200938,-0.320 45515,0.22989325||0.00001754,-0.00001536,-0.00001039,-0.00001599,0.000 02161,0.00000708,-0.00001371,-0.00002620,-0.00001641,0.00003108,0.0000 3368,0.00002269,-0.00000259,-0.00000073,-0.00000342,0.00000108,-0.0000 0417,0.00000284,-0.00000265,-0.00000918,-0.00000490,-0.00000543,-0.000 00252,-0.00000327,-0.00000037,0.00000131,0.00000558,-0.00000030,0.,-0. 00000116,0.00000132,-0.00000052,0.00000112,-0.00000031,-0.00000297,-0. 00000284,0.00000014,0.00000455,0.00000550,-0.00000076,0.00000022,0.000 00049,-0.00000847,0.00004845,0.00003623,-0.00000577,-0.00000445,-0.000 00747,0.00000061,-0.00000898,-0.00000651,0.00004722,-0.00004919,0.0000 3243,-0.00001273,0.00001954,-0.00000231,-0.00000327,0.00000421,0.00000 025,0.00000130,0.00000712,0.00000703,0.00000979,-0.00005913,-0.0000290 9,-0.00003772,0.00004272,-0.00003349|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. 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 Thu Feb 13 15:25:00 2014.