Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1100. 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 18-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- PSRWEXOTSB3LYP -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6013 -2.38327 0.66259 C 0.40777 -1.82589 -0.7052 C -0.74137 -0.58415 1.47363 C 0.32488 -1.58351 1.73585 H 0.85404 -3.42101 0.7268 H 0.67254 -1.76687 2.73104 C -0.92576 -1.33175 -1.00165 H -0.92496 -0.51157 -1.68881 H -1.43885 -2.1589 -1.44601 C -1.61714 -0.98503 0.34221 H -2.43576 -0.32947 0.13006 H -1.97929 -1.86825 0.8256 H -1.24768 -0.15622 2.31352 H 0.94088 -2.30596 -1.49906 C 0.46674 0.80902 0.46888 H 1.07516 1.38085 1.13802 C 1.24924 0.05572 -0.30337 H 2.22054 -0.12983 0.10534 C 1.11345 0.71714 -1.60194 C -0.44336 1.60692 -0.2596 O 0.41868 1.97337 -1.38133 O -1.60123 2.05163 -0.04718 O 1.5792 0.3736 -2.71936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3667 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4527 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4847 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4859 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5505 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3327 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4127 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4636 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4614 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4131 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6593 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.6229 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 115.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.6559 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.1715 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 117.2957 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.8601 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.1411 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 112.0966 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.0596 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 96.7709 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.2583 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 98.8439 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 112.486 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.6052 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.3603 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8604 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 113.0226 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 105.1876 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 107.97 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.0385 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 112.6773 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.6013 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 117.224 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 115.8879 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 94.4839 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 107.8364 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9707 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 109.655 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 112.4855 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 103.8885 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 104.5254 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.3042 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 112.7656 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 113.4978 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 112.4615 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 106.3469 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 101.4178 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.184 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 101.7829 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.098 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.4867 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 129.0597 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 123.2326 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 99.0577 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.8573 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 125.7114 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 100.4786 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.0572 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 158.721 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 42.5017 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 116.899 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -27.3227 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -143.542 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 30.0149 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -162.327 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -143.4193 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 24.2387 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 148.4605 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -92.6831 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 23.1354 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -67.5535 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 51.303 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 167.1215 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 48.7087 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 167.5651 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -76.6164 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -71.9057 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 53.7728 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -179.9001 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 44.827 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) 170.5055 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -63.1674 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 166.7421 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -67.5794 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 58.7477 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 21.99 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -146.1483 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 159.5748 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -8.5635 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -80.443 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 111.4187 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -53.5287 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 177.2325 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 62.834 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 167.6294 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 38.3907 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -76.0078 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 47.5376 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -81.7011 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) 163.9004 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -77.1426 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 40.9505 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 160.1825 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 169.1641 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -72.7429 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 46.4891 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 47.0389 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 165.132 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -75.636 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 28.1491 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 161.0967 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -78.7888 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -97.3806 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 35.5671 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 155.6815 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 141.712 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -85.3403 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 34.7741 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 23.1144 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -98.1858 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 130.8764 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 143.3825 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 22.0824 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -108.8554 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -89.792 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 148.9078 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 17.97 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -150.6755 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) 36.3669 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 86.8322 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) -86.1253 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -38.1544 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 148.8881 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) 126.2547 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) -59.0926 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) 10.132 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -175.2153 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) -117.0693 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 57.5834 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) -32.1279 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 152.8351 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 39.7108 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -146.4337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601298 -2.383267 0.662587 2 6 0 0.407767 -1.825885 -0.705204 3 6 0 -0.741366 -0.584155 1.473628 4 6 0 0.324879 -1.583508 1.735847 5 1 0 0.854035 -3.421005 0.726798 6 1 0 0.672538 -1.766866 2.731042 7 6 0 -0.925763 -1.331747 -1.001645 8 1 0 -0.924959 -0.511566 -1.688814 9 1 0 -1.438851 -2.158898 -1.446013 10 6 0 -1.617142 -0.985031 0.342207 11 1 0 -2.435762 -0.329475 0.130059 12 1 0 -1.979287 -1.868253 0.825602 13 1 0 -1.247682 -0.156221 2.313519 14 1 0 0.940883 -2.305964 -1.499063 15 6 0 0.466745 0.809021 0.468875 16 1 0 1.075159 1.380846 1.138015 17 6 0 1.249240 0.055724 -0.303371 18 1 0 2.220541 -0.129827 0.105340 19 6 0 1.113452 0.717139 -1.601938 20 6 0 -0.443355 1.606920 -0.259597 21 8 0 0.418683 1.973374 -1.381333 22 8 0 -1.601234 2.051630 -0.047182 23 8 0 1.579201 0.373604 -2.719360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489624 0.000000 3 C 2.386910 2.758570 0.000000 4 C 1.366714 2.454454 1.484704 0.000000 5 H 1.070000 2.189564 3.339278 2.162078 0.000000 6 H 2.159521 3.446937 2.231372 1.070000 2.605017 7 C 2.491441 1.452705 2.592272 3.020157 3.243485 8 H 3.370729 2.114494 3.168598 3.799929 4.179096 9 H 2.942574 2.017348 3.389779 3.683211 3.401668 10 C 2.641815 2.429889 1.485867 2.464113 3.491217 11 H 3.704779 3.320026 2.177388 3.431078 4.553727 12 H 2.636519 2.836052 1.897707 2.493753 3.232417 13 H 3.332272 3.826353 1.070000 2.200864 4.194486 14 H 2.189526 1.070000 3.825112 3.371356 2.491047 15 C 3.200989 2.885251 2.100000 2.711004 4.255543 16 H 3.823496 3.758457 2.696967 3.115721 4.824497 17 C 2.702143 2.100000 2.744026 2.774875 3.647613 18 H 2.830276 2.611464 3.294165 2.892279 3.617375 19 C 3.873356 2.787310 3.820055 4.129847 4.755475 20 C 4.226501 3.564706 2.809571 3.840679 5.285473 21 O 4.815732 3.858969 4.004681 4.730435 5.808018 22 O 5.002322 4.416356 3.162213 4.483674 6.047902 23 O 4.471487 3.204191 4.887073 5.025185 5.176962 6 7 8 9 10 6 H 0.000000 7 C 4.083729 0.000000 8 H 4.864453 1.070000 0.000000 9 H 4.696748 1.070000 1.742625 0.000000 10 C 3.400064 1.550534 2.197347 2.146504 0.000000 11 H 4.300318 2.136680 2.371494 2.612398 1.070000 12 H 3.266979 2.176370 3.045406 2.353037 1.070000 13 H 2.540815 3.532111 4.031016 4.263958 2.170138 14 H 4.272754 2.163536 2.595619 2.384864 3.417401 15 C 3.434377 2.946930 2.887285 4.013307 2.752681 16 H 3.550764 3.992493 3.946221 5.052448 3.671399 17 C 3.586374 2.672695 2.639775 3.665517 3.117064 18 H 3.459844 3.545315 3.641275 4.462620 3.938946 19 C 5.013921 2.952403 2.381676 3.848396 3.759418 20 C 4.644520 3.069058 2.600497 4.071852 2.908291 21 O 5.564661 3.588248 2.841627 4.531036 3.983382 22 O 5.241133 3.579735 3.118056 4.439779 3.061566 23 O 5.925414 3.483334 2.848924 4.140485 4.629870 11 12 13 14 15 11 H 0.000000 12 H 1.749282 0.000000 13 H 2.491797 2.383316 0.000000 14 H 4.238193 3.758065 4.893566 0.000000 15 C 3.136163 3.643916 2.696973 3.714932 0.000000 16 H 4.033329 4.470334 3.023239 4.534840 1.070000 17 C 3.730346 3.924239 3.623210 2.665020 1.332711 18 H 4.660647 4.602114 4.111608 2.991188 2.022226 19 C 4.085601 4.705554 4.654945 3.029771 2.171391 20 C 2.805556 3.951401 3.221263 4.331634 1.412656 21 O 3.966772 5.037749 4.578633 4.312689 2.186617 22 O 2.529330 4.033628 3.251540 5.249661 2.467170 23 O 4.973273 5.500502 5.796711 3.012750 3.404701 16 17 18 19 20 16 H 0.000000 17 C 1.965667 0.000000 18 H 2.158808 1.070000 0.000000 19 C 2.819453 1.463621 2.204041 0.000000 20 C 2.076130 2.296302 3.200908 2.239919 0.000000 21 O 2.670049 2.351427 3.143301 1.452410 1.461400 22 O 3.002953 3.489194 4.403179 3.401125 1.258400 23 O 4.018450 2.459050 2.940016 1.258400 3.415002 21 22 23 21 O 0.000000 22 O 2.422014 0.000000 23 O 2.386709 4.480120 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 2.264734 -1.082612 -0.325758 2 6 0 1.066320 -1.388611 0.504391 3 6 0 1.524128 1.185981 -0.374014 4 6 0 2.289674 0.092234 -1.023630 5 1 0 3.087950 -1.761842 -0.249202 6 1 0 2.948120 0.294390 -1.842459 7 6 0 0.731456 -0.401267 1.516009 8 1 0 -0.319632 -0.336076 1.705387 9 1 0 1.226462 -0.731923 2.405130 10 6 0 1.346079 0.954765 1.082913 11 1 0 0.841451 1.730009 1.620730 12 1 0 2.393004 0.987905 1.301430 13 1 0 1.752138 2.193812 -0.651843 14 1 0 0.901836 -2.417164 0.749185 15 6 0 -0.376695 0.582088 -1.031423 16 1 0 -0.554793 0.834777 -2.055791 17 6 0 -0.353371 -0.744161 -0.902436 18 1 0 -0.138135 -1.269090 -1.809642 19 6 0 -1.605206 -0.996974 -0.187466 20 6 0 -1.276081 1.218266 -0.147128 21 8 0 -2.363018 0.242056 -0.182781 22 8 0 -1.309360 2.333681 0.434518 23 8 0 -2.053202 -2.081119 0.268054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664574 0.8786620 0.6759596 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5186151450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.560504092 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 9.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-02 3.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.07D-07 8.38D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.02D-10 3.15D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-13 8.20D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20594 -19.17081 -19.15595 -10.34011 -10.33412 Alpha occ. eigenvalues -- -10.23514 -10.23420 -10.21474 -10.21339 -10.20647 Alpha occ. eigenvalues -- -10.20577 -10.20016 -10.19398 -1.10362 -1.03695 Alpha occ. eigenvalues -- -1.00535 -0.88356 -0.83925 -0.77508 -0.76094 Alpha occ. eigenvalues -- -0.69677 -0.62989 -0.62210 -0.59699 -0.58292 Alpha occ. eigenvalues -- -0.53704 -0.51827 -0.50686 -0.49280 -0.46780 Alpha occ. eigenvalues -- -0.45778 -0.44309 -0.44025 -0.42707 -0.42545 Alpha occ. eigenvalues -- -0.41801 -0.40250 -0.39306 -0.37415 -0.35922 Alpha occ. eigenvalues -- -0.34878 -0.33264 -0.31959 -0.29873 -0.27707 Alpha occ. eigenvalues -- -0.24849 -0.23638 Alpha virt. eigenvalues -- -0.06409 -0.05237 -0.01988 0.00585 0.07748 Alpha virt. eigenvalues -- 0.08270 0.10855 0.11350 0.11663 0.13602 Alpha virt. eigenvalues -- 0.14922 0.16095 0.16503 0.17609 0.18958 Alpha virt. eigenvalues -- 0.19547 0.21323 0.21920 0.22868 0.24558 Alpha virt. eigenvalues -- 0.26388 0.27369 0.30077 0.32738 0.37319 Alpha virt. eigenvalues -- 0.38536 0.39510 0.40837 0.45023 0.48168 Alpha virt. eigenvalues -- 0.52829 0.53256 0.54547 0.55254 0.55777 Alpha virt. eigenvalues -- 0.56478 0.57907 0.58455 0.59152 0.61408 Alpha virt. eigenvalues -- 0.62323 0.63101 0.64300 0.66090 0.66963 Alpha virt. eigenvalues -- 0.69155 0.70471 0.72954 0.75325 0.77134 Alpha virt. eigenvalues -- 0.78433 0.79367 0.80418 0.82567 0.82744 Alpha virt. eigenvalues -- 0.84226 0.84644 0.85679 0.86918 0.87502 Alpha virt. eigenvalues -- 0.88760 0.89716 0.90807 0.93919 0.93987 Alpha virt. eigenvalues -- 0.94830 0.95636 0.98586 1.00385 1.02117 Alpha virt. eigenvalues -- 1.02669 1.06158 1.07127 1.08828 1.10371 Alpha virt. eigenvalues -- 1.11824 1.12455 1.16580 1.18152 1.20012 Alpha virt. eigenvalues -- 1.27163 1.27771 1.30957 1.35877 1.40311 Alpha virt. eigenvalues -- 1.41997 1.45254 1.46908 1.47880 1.51544 Alpha virt. eigenvalues -- 1.52660 1.55394 1.58267 1.62426 1.68619 Alpha virt. eigenvalues -- 1.69050 1.70742 1.73693 1.74262 1.75445 Alpha virt. eigenvalues -- 1.76317 1.77037 1.79862 1.81068 1.83336 Alpha virt. eigenvalues -- 1.84251 1.85615 1.86615 1.90463 1.92706 Alpha virt. eigenvalues -- 1.93952 1.95215 1.96017 2.00538 2.01420 Alpha virt. eigenvalues -- 2.02013 2.05737 2.09244 2.11678 2.15270 Alpha virt. eigenvalues -- 2.16081 2.18938 2.21743 2.24725 2.28439 Alpha virt. eigenvalues -- 2.29335 2.30132 2.32096 2.34771 2.36698 Alpha virt. eigenvalues -- 2.37436 2.39657 2.44370 2.47714 2.49091 Alpha virt. eigenvalues -- 2.50346 2.53535 2.57042 2.60187 2.62507 Alpha virt. eigenvalues -- 2.63964 2.65546 2.66017 2.68656 2.72885 Alpha virt. eigenvalues -- 2.73787 2.75684 2.84179 2.86514 2.88900 Alpha virt. eigenvalues -- 2.96502 2.98259 2.98926 3.02998 3.14856 Alpha virt. eigenvalues -- 4.04774 4.10180 4.16941 4.21985 4.29598 Alpha virt. eigenvalues -- 4.31353 4.33956 4.45063 4.50666 4.55259 Alpha virt. eigenvalues -- 4.61043 4.72597 4.82370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966828 0.422774 -0.061786 0.604266 0.365433 -0.045961 2 C 0.422774 5.008125 -0.017919 -0.034176 -0.050560 0.004470 3 C -0.061786 -0.017919 5.028222 0.437620 0.006995 -0.047926 4 C 0.604266 -0.034176 0.437620 4.953305 -0.046111 0.371770 5 H 0.365433 -0.050560 0.006995 -0.046111 0.581533 -0.005204 6 H -0.045961 0.004470 -0.047926 0.371770 -0.005204 0.574570 7 C -0.050179 0.362102 -0.028631 -0.025245 0.006096 -0.000110 8 H 0.005884 -0.043240 -0.001833 0.000581 -0.000268 0.000021 9 H -0.003378 -0.042425 0.003992 0.000904 0.000127 0.000020 10 C -0.033555 -0.044470 0.386804 -0.042185 -0.000643 0.004022 11 H 0.001854 0.004397 -0.025308 0.004606 0.000009 -0.000117 12 H 0.015323 -0.005573 -0.073275 -0.010399 -0.000611 0.000367 13 H 0.005663 0.000128 0.371950 -0.038160 -0.000165 -0.004639 14 H -0.035822 0.372113 0.000055 0.004910 -0.005071 -0.000108 15 C -0.010222 -0.025240 0.176891 -0.023086 -0.000159 0.002631 16 H -0.000326 0.002186 -0.003094 -0.003948 0.000003 0.000347 17 C -0.027162 0.226767 -0.021555 -0.042832 0.001615 0.000167 18 H -0.000110 -0.011784 0.000927 0.001619 0.000270 -0.000097 19 C 0.000630 -0.009985 0.003361 0.001552 -0.000045 0.000008 20 C 0.000633 -0.001906 -0.012481 0.000449 0.000006 -0.000056 21 O -0.000041 0.000402 0.001295 -0.000051 0.000000 0.000001 22 O -0.000015 0.000187 0.001074 0.000226 0.000000 -0.000001 23 O 0.000223 -0.000871 -0.000019 0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.050179 0.005884 -0.003378 -0.033555 0.001854 0.015323 2 C 0.362102 -0.043240 -0.042425 -0.044470 0.004397 -0.005573 3 C -0.028631 -0.001833 0.003992 0.386804 -0.025308 -0.073275 4 C -0.025245 0.000581 0.000904 -0.042185 0.004606 -0.010399 5 H 0.006096 -0.000268 0.000127 -0.000643 0.000009 -0.000611 6 H -0.000110 0.000021 0.000020 0.004022 -0.000117 0.000367 7 C 5.088347 0.361334 0.376220 0.355112 -0.033733 -0.027672 8 H 0.361334 0.559722 -0.033000 -0.032583 -0.005031 0.005163 9 H 0.376220 -0.033000 0.572038 -0.032860 0.001639 -0.009374 10 C 0.355112 -0.032583 -0.032860 5.094176 0.363747 0.362257 11 H -0.033733 -0.005031 0.001639 0.363747 0.527296 -0.026058 12 H -0.027672 0.005163 -0.009374 0.362257 -0.026058 0.603614 13 H 0.004531 -0.000100 -0.000132 -0.046231 -0.003193 0.001605 14 H -0.044828 0.000055 -0.004666 0.006319 -0.000165 -0.000090 15 C -0.016142 -0.000699 0.000400 -0.013683 -0.004002 0.004138 16 H -0.000065 -0.000051 0.000010 0.000879 0.000039 -0.000039 17 C -0.015860 -0.019576 0.004678 -0.022680 0.000745 0.000514 18 H 0.001452 0.000460 -0.000078 0.000131 -0.000011 0.000021 19 C -0.008502 0.013781 0.000164 -0.000029 -0.000098 0.000020 20 C 0.003059 0.008168 -0.000256 -0.007185 0.001100 0.000710 21 O -0.001048 -0.001081 0.000015 -0.000448 0.000105 -0.000001 22 O -0.001597 -0.000150 0.000032 -0.004678 0.008907 0.000162 23 O -0.003124 0.003676 -0.000083 0.000084 -0.000001 -0.000001 13 14 15 16 17 18 1 C 0.005663 -0.035822 -0.010222 -0.000326 -0.027162 -0.000110 2 C 0.000128 0.372113 -0.025240 0.002186 0.226767 -0.011784 3 C 0.371950 0.000055 0.176891 -0.003094 -0.021555 0.000927 4 C -0.038160 0.004910 -0.023086 -0.003948 -0.042832 0.001619 5 H -0.000165 -0.005071 -0.000159 0.000003 0.001615 0.000270 6 H -0.004639 -0.000108 0.002631 0.000347 0.000167 -0.000097 7 C 0.004531 -0.044828 -0.016142 -0.000065 -0.015860 0.001452 8 H -0.000100 0.000055 -0.000699 -0.000051 -0.019576 0.000460 9 H -0.000132 -0.004666 0.000400 0.000010 0.004678 -0.000078 10 C -0.046231 0.006319 -0.013683 0.000879 -0.022680 0.000131 11 H -0.003193 -0.000165 -0.004002 0.000039 0.000745 -0.000011 12 H 0.001605 -0.000090 0.004138 -0.000039 0.000514 0.000021 13 H 0.551302 0.000000 -0.005680 -0.000655 0.001570 -0.000043 14 H 0.000000 0.547830 0.001787 -0.000037 -0.015060 -0.000150 15 C -0.005680 0.001787 5.437726 0.373488 0.307289 -0.044113 16 H -0.000655 -0.000037 0.373488 0.519198 -0.040360 -0.012521 17 C 0.001570 -0.015060 0.307289 -0.040360 5.429565 0.382139 18 H -0.000043 -0.000150 -0.044113 -0.012521 0.382139 0.523850 19 C -0.000019 -0.000109 -0.080769 0.002871 0.300207 -0.027709 20 C -0.000111 -0.000050 0.287962 -0.037842 -0.033127 0.005381 21 O 0.000003 0.000044 -0.119255 0.001695 -0.108417 0.001167 22 O 0.000559 -0.000001 -0.067571 -0.000991 0.002538 -0.000076 23 O 0.000000 0.003556 0.005712 -0.000147 -0.075967 -0.001576 19 20 21 22 23 1 C 0.000630 0.000633 -0.000041 -0.000015 0.000223 2 C -0.009985 -0.001906 0.000402 0.000187 -0.000871 3 C 0.003361 -0.012481 0.001295 0.001074 -0.000019 4 C 0.001552 0.000449 -0.000051 0.000226 0.000007 5 H -0.000045 0.000006 0.000000 0.000000 -0.000002 6 H 0.000008 -0.000056 0.000001 -0.000001 0.000000 7 C -0.008502 0.003059 -0.001048 -0.001597 -0.003124 8 H 0.013781 0.008168 -0.001081 -0.000150 0.003676 9 H 0.000164 -0.000256 0.000015 0.000032 -0.000083 10 C -0.000029 -0.007185 -0.000448 -0.004678 0.000084 11 H -0.000098 0.001100 0.000105 0.008907 -0.000001 12 H 0.000020 0.000710 -0.000001 0.000162 -0.000001 13 H -0.000019 -0.000111 0.000003 0.000559 0.000000 14 H -0.000109 -0.000050 0.000044 -0.000001 0.003556 15 C -0.080769 0.287962 -0.119255 -0.067571 0.005712 16 H 0.002871 -0.037842 0.001695 -0.000991 -0.000147 17 C 0.300207 -0.033127 -0.108417 0.002538 -0.075967 18 H -0.027709 0.005381 0.001167 -0.000076 -0.001576 19 C 4.484124 -0.034410 0.209383 0.000359 0.537426 20 C -0.034410 4.478123 0.193156 0.542057 0.000497 21 O 0.209383 0.193156 8.394986 -0.045090 -0.049048 22 O 0.000359 0.542057 -0.045090 8.029675 0.000001 23 O 0.537426 0.000497 -0.049048 0.000001 8.047680 Mulliken charges: 1 1 C -0.120954 2 C -0.115501 3 C -0.125358 4 C -0.115623 5 H 0.146751 6 H 0.145826 7 C -0.301518 8 H 0.178768 9 H 0.166013 10 C -0.292300 11 H 0.183273 12 H 0.159196 13 H 0.161816 14 H 0.169489 15 C -0.187402 16 H 0.199360 17 C -0.235199 18 H 0.180854 19 C 0.607791 20 C 0.606124 21 O -0.477772 22 O -0.465609 23 O -0.468024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025797 2 C 0.053988 3 C 0.036457 4 C 0.030204 7 C 0.043262 10 C 0.050170 15 C 0.011958 17 C -0.054346 19 C 0.607791 20 C 0.606124 21 O -0.477772 22 O -0.465609 23 O -0.468024 APT charges: 1 1 C -0.598343 2 C -0.560092 3 C -0.572782 4 C -0.577167 5 H 0.670797 6 H 0.651218 7 C -0.792387 8 H 0.274001 9 H 0.566144 10 C -0.921184 11 H 0.431049 12 H 0.484159 13 H 0.593886 14 H 0.549046 15 C -0.530855 16 H 0.549076 17 C -0.572592 18 H 0.526444 19 C -0.295638 20 C -0.141604 21 O -0.233466 22 O 0.208443 23 O 0.291845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072455 2 C -0.011046 3 C 0.021105 4 C 0.074051 7 C 0.047758 10 C -0.005977 15 C 0.018221 17 C -0.046148 19 C -0.295638 20 C -0.141604 21 O -0.233466 22 O 0.208443 23 O 0.291845 Electronic spatial extent (au): = 1845.6576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1369 Y= -0.2018 Z= -1.6985 Tot= 5.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.2755 YY= -82.0675 ZZ= -68.6939 XY= -1.9150 XZ= 3.3924 YZ= -2.1119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2632 YY= -5.0552 ZZ= 8.3184 XY= -1.9150 XZ= 3.3924 YZ= -2.1119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3886 YYY= -2.6179 ZZZ= -3.0517 XYY= 21.8428 XXY= 6.2829 XXZ= -7.5906 XZZ= -5.5147 YZZ= 0.0909 YYZ= -4.8669 XYZ= -2.6436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.6429 YYYY= -798.3478 ZZZZ= -372.2903 XXXY= -20.8108 XXXZ= -2.4810 YYYX= -5.9861 YYYZ= -11.6413 ZZZX= 1.3381 ZZZY= -1.9194 XXYY= -345.5566 XXZZ= -255.0760 YYZZ= -185.3823 XXYZ= -4.5095 YYXZ= 15.5383 ZZXY= 2.0096 N-N= 8.245186151450D+02 E-N=-3.076427092782D+03 KE= 6.072797155984D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.189 2.083 214.271 6.914 -16.999 144.622 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 0.000017144 0.007614337 -0.016093833 2 6 0.036447407 0.028323861 0.053641413 3 6 0.076881053 0.025151861 -0.018998772 4 6 -0.048169634 -0.003859096 -0.012779969 5 1 0.027307428 -0.007108922 0.006465585 6 1 0.000128195 -0.006665127 0.011553086 7 6 -0.021476130 -0.002355567 0.024872263 8 1 -0.004191882 0.010377856 -0.013846420 9 1 -0.018069214 -0.008844818 -0.011583100 10 6 -0.006570697 -0.004459086 -0.009912166 11 1 -0.011301585 0.012199843 0.005644998 12 1 -0.020717063 -0.022800672 -0.009108752 13 1 0.000275533 0.011760023 0.009745897 14 1 0.010288422 -0.002154499 -0.009427701 15 6 -0.072835993 -0.011847368 0.131584217 16 1 -0.007515935 0.009383535 0.026045865 17 6 0.035526886 -0.075542629 -0.082274949 18 1 0.013816946 -0.010686603 -0.009259509 19 6 0.059003230 0.002641651 -0.089076681 20 6 -0.068669777 0.077625900 -0.015791176 21 8 -0.031246558 -0.031620458 -0.021064719 22 8 0.087649826 -0.028352917 -0.021502938 23 8 -0.036577601 0.031218895 0.071167364 ------------------------------------------------------------------- Cartesian Forces: Max 0.131584217 RMS 0.037781013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097648087 RMS 0.017290004 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 --- -0.03875 -0.00206 0.00547 0.00689 0.00909 Eigenvalues --- 0.01205 0.01303 0.01425 0.01586 0.01952 Eigenvalues --- 0.02342 0.02534 0.02807 0.03138 0.03297 Eigenvalues --- 0.03799 0.03921 0.04157 0.04371 0.04631 Eigenvalues --- 0.04707 0.05066 0.05159 0.05401 0.06447 Eigenvalues --- 0.07073 0.07699 0.07959 0.08541 0.09023 Eigenvalues --- 0.09362 0.10147 0.11050 0.11086 0.11677 Eigenvalues --- 0.12366 0.15259 0.16966 0.18367 0.20702 Eigenvalues --- 0.22363 0.23281 0.25966 0.26566 0.27252 Eigenvalues --- 0.30152 0.31854 0.37549 0.38485 0.38719 Eigenvalues --- 0.38880 0.39305 0.39421 0.39469 0.39586 Eigenvalues --- 0.39704 0.39902 0.40022 0.41365 0.43077 Eigenvalues --- 0.56036 0.60111 0.61711 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D4 1 0.58871 0.54075 -0.13978 0.13751 0.13558 D35 D13 D73 D30 D29 1 0.12704 -0.12427 0.12303 -0.12245 -0.12208 RFO step: Lambda0=2.790504329D-02 Lambda=-1.08628296D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.02900486 RMS(Int)= 0.00284443 Iteration 2 RMS(Cart)= 0.00465724 RMS(Int)= 0.00045141 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00045139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81498 -0.00345 0.00000 -0.04164 -0.04228 2.77271 R2 2.58272 0.01014 0.00000 0.01238 0.01197 2.59468 R3 2.02201 0.01373 0.00000 0.00931 0.00931 2.03132 R4 2.74521 0.04542 0.00000 0.02405 0.02442 2.76963 R5 2.02201 0.01309 0.00000 0.00894 0.00894 2.03095 R6 3.96842 -0.03175 0.00000 0.23754 0.23776 4.20619 R7 2.80568 -0.00882 0.00000 -0.03772 -0.03763 2.76805 R8 2.80788 0.03116 0.00000 0.02040 0.01995 2.82783 R9 2.02201 0.01222 0.00000 0.00859 0.00859 2.03060 R10 3.96842 -0.02953 0.00000 -0.01148 -0.01124 3.95718 R11 2.02201 0.01193 0.00000 0.00837 0.00837 2.03038 R12 2.02201 0.01684 0.00000 0.01079 0.01079 2.03280 R13 2.02201 0.02031 0.00000 0.01496 0.01496 2.03697 R14 2.93008 -0.00321 0.00000 -0.00619 -0.00616 2.92392 R15 2.02201 0.01500 0.00000 0.00991 0.00991 2.03191 R16 2.02201 0.02172 0.00000 0.01406 0.01406 2.03606 R17 2.02201 0.01703 0.00000 0.01077 0.01077 2.03277 R18 2.51846 0.09765 0.00000 0.03797 0.03879 2.55725 R19 2.66953 0.04102 0.00000 0.04144 0.04177 2.71130 R20 2.02201 0.01086 0.00000 0.00543 0.00543 2.02744 R21 2.76584 0.02961 0.00000 -0.00119 -0.00112 2.76473 R22 2.74466 -0.00220 0.00000 0.00321 0.00288 2.74754 R23 2.37803 -0.08526 0.00000 -0.04221 -0.04221 2.33582 R24 2.76165 -0.00079 0.00000 -0.04001 -0.04051 2.72113 R25 2.37803 -0.09430 0.00000 -0.04123 -0.04123 2.33680 A1 2.06670 -0.00547 0.00000 0.00357 0.00271 2.06940 A2 2.03609 0.00863 0.00000 0.01162 0.01200 2.04809 A3 2.17508 -0.00325 0.00000 -0.01447 -0.01401 2.16107 A4 2.01962 -0.00524 0.00000 0.02222 0.02140 2.04103 A5 2.03603 0.00399 0.00000 0.01318 0.01261 2.04864 A6 1.67851 0.00154 0.00000 -0.01750 -0.01716 1.66135 A7 2.04720 0.00102 0.00000 0.00539 0.00429 2.05149 A8 1.67307 0.01245 0.00000 -0.03392 -0.03375 1.63932 A9 1.92232 -0.01375 0.00000 -0.01311 -0.01299 1.90933 A10 1.95645 -0.00280 0.00000 0.00430 0.00407 1.96052 A11 2.06053 0.00390 0.00000 0.00221 0.00197 2.06250 A12 1.68897 0.00130 0.00000 0.01199 0.01205 1.70102 A13 2.01164 -0.00547 0.00000 -0.00667 -0.00623 2.00540 A14 1.72515 0.01255 0.00000 0.01955 0.01927 1.74442 A15 1.96325 -0.00708 0.00000 -0.02783 -0.02778 1.93547 A16 1.98278 0.01431 0.00000 0.02432 0.02441 2.00719 A17 2.17050 -0.00808 0.00000 -0.01658 -0.01697 2.15353 A18 2.10941 -0.00495 0.00000 -0.00087 -0.00113 2.10828 A19 1.97262 -0.00556 0.00000 -0.00261 -0.00287 1.96975 A20 1.83587 0.00997 0.00000 0.00414 0.00435 1.84022 A21 1.88443 0.00448 0.00000 0.00709 0.00705 1.89148 A22 1.90308 -0.00298 0.00000 -0.00845 -0.00843 1.89465 A23 1.96659 -0.00032 0.00000 0.00935 0.00958 1.97617 A24 1.89545 -0.00497 0.00000 -0.01030 -0.01053 1.88492 A25 2.04594 -0.00771 0.00000 -0.01176 -0.01240 2.03354 A26 2.02263 -0.00482 0.00000 -0.00686 -0.00644 2.01618 A27 1.64906 0.01679 0.00000 0.02532 0.02531 1.67436 A28 1.88210 0.00893 0.00000 0.01549 0.01570 1.89781 A29 1.93680 -0.00919 0.00000 -0.01616 -0.01599 1.92082 A30 1.91384 -0.00473 0.00000 -0.00781 -0.00782 1.90602 A31 1.96324 -0.00856 0.00000 -0.03538 -0.03613 1.92712 A32 1.81320 -0.00152 0.00000 0.02634 0.02682 1.84002 A33 1.82431 0.02586 0.00000 0.00985 0.01011 1.83442 A34 1.90772 0.01223 0.00000 0.02233 0.02305 1.93076 A35 1.96813 0.00034 0.00000 0.01316 0.01356 1.98169 A36 1.98091 -0.02889 0.00000 -0.03822 -0.03869 1.94222 A37 1.96282 -0.01077 0.00000 -0.04882 -0.04924 1.91359 A38 1.85610 -0.00756 0.00000 -0.03354 -0.03292 1.82318 A39 1.77007 0.01850 0.00000 0.00319 0.00351 1.77359 A40 1.99289 0.00727 0.00000 0.02892 0.02726 2.02015 A41 1.77645 -0.00290 0.00000 0.02623 0.02601 1.80246 A42 2.09611 -0.00426 0.00000 0.01677 0.01542 2.11152 A43 1.87600 0.00833 0.00000 -0.00414 -0.00455 1.87145 A44 2.25252 0.00864 0.00000 0.02283 0.02294 2.27546 A45 2.15081 -0.01575 0.00000 -0.01681 -0.01679 2.13402 A46 1.72888 0.01534 0.00000 0.03418 0.03421 1.76309 A47 2.35370 0.00094 0.00000 -0.01571 -0.01592 2.33778 A48 2.19408 -0.01461 0.00000 -0.01488 -0.01518 2.17890 A49 1.75368 0.02218 0.00000 0.01953 0.01947 1.77315 D1 -0.99584 0.00694 0.00000 0.07529 0.07513 -0.92070 D2 2.77020 0.00696 0.00000 0.01115 0.01055 2.78075 D3 0.74179 0.02075 0.00000 0.03247 0.03189 0.77368 D4 2.04027 0.00591 0.00000 0.08138 0.08143 2.12170 D5 -0.47687 0.00592 0.00000 0.01725 0.01684 -0.46003 D6 -2.50528 0.01971 0.00000 0.03856 0.03819 -2.46710 D7 0.52386 -0.00966 0.00000 -0.04324 -0.04351 0.48035 D8 -2.83314 -0.00334 0.00000 -0.00719 -0.00741 -2.84055 D9 -2.50314 -0.00929 0.00000 -0.05169 -0.05203 -2.55517 D10 0.42305 -0.00297 0.00000 -0.01564 -0.01593 0.40711 D11 2.59112 0.00152 0.00000 -0.03389 -0.03429 2.55684 D12 -1.61762 0.00120 0.00000 -0.04295 -0.04333 -1.66096 D13 0.40379 0.00245 0.00000 -0.04947 -0.05003 0.35376 D14 -1.17903 0.00257 0.00000 0.03359 0.03348 -1.14555 D15 0.89541 0.00226 0.00000 0.02454 0.02444 0.91985 D16 2.91682 0.00351 0.00000 0.01802 0.01774 2.93456 D17 0.85013 -0.00554 0.00000 -0.00117 -0.00108 0.84905 D18 2.92456 -0.00586 0.00000 -0.01023 -0.01012 2.91444 D19 -1.33721 -0.00460 0.00000 -0.01675 -0.01682 -1.35403 D20 -1.25499 0.00608 0.00000 0.02105 0.02037 -1.23463 D21 0.93851 0.00276 0.00000 0.00143 0.00214 0.94065 D22 -3.13985 0.00385 0.00000 0.00658 0.00631 -3.13354 D23 0.78238 0.00314 0.00000 0.03489 0.03433 0.81671 D24 2.97588 -0.00018 0.00000 0.01527 0.01611 2.99199 D25 -1.10248 0.00092 0.00000 0.02042 0.02027 -1.08220 D26 2.91020 0.00566 0.00000 0.01953 0.01894 2.92914 D27 -1.17948 0.00234 0.00000 -0.00009 0.00071 -1.17877 D28 1.02534 0.00343 0.00000 0.00506 0.00488 1.03022 D29 0.38380 0.01350 0.00000 0.01263 0.01280 0.39660 D30 -2.55077 0.00798 0.00000 -0.01970 -0.01999 -2.57075 D31 2.78511 0.00571 0.00000 0.00963 0.00994 2.79505 D32 -0.14946 0.00018 0.00000 -0.02271 -0.02285 -0.17231 D33 -1.40400 -0.00029 0.00000 -0.01507 -0.01478 -1.41877 D34 1.94462 -0.00581 0.00000 -0.04741 -0.04757 1.89706 D35 -0.93425 -0.00373 0.00000 0.00791 0.00792 -0.92633 D36 3.09329 -0.00426 0.00000 0.00370 0.00357 3.09686 D37 1.09666 -0.00687 0.00000 0.00040 0.00022 1.09688 D38 2.92569 -0.00034 0.00000 0.00700 0.00718 2.93287 D39 0.67004 -0.00087 0.00000 0.00279 0.00283 0.67287 D40 -1.32659 -0.00349 0.00000 -0.00051 -0.00052 -1.32711 D41 0.82969 0.00262 0.00000 0.03086 0.03103 0.86071 D42 -1.42595 0.00209 0.00000 0.02665 0.02667 -1.39928 D43 2.86060 -0.00052 0.00000 0.02335 0.02332 2.88393 D44 -1.34639 -0.00570 0.00000 -0.02179 -0.02120 -1.36760 D45 0.71472 0.00368 0.00000 0.00295 0.00355 0.71827 D46 2.79571 -0.01822 0.00000 -0.02410 -0.02363 2.77208 D47 2.95247 -0.00559 0.00000 -0.03275 -0.03232 2.92015 D48 -1.26960 0.00379 0.00000 -0.00801 -0.00757 -1.27717 D49 0.81139 -0.01810 0.00000 -0.03507 -0.03475 0.77664 D50 0.82098 -0.00341 0.00000 -0.02407 -0.02379 0.79719 D51 2.88210 0.00597 0.00000 0.00067 0.00096 2.88306 D52 -1.32010 -0.01593 0.00000 -0.02638 -0.02622 -1.34631 D53 0.49129 -0.00314 0.00000 0.01945 0.01917 0.51047 D54 2.81167 -0.00827 0.00000 0.01421 0.01408 2.82574 D55 -1.37512 -0.01390 0.00000 0.00480 0.00474 -1.37038 D56 -1.69961 0.00091 0.00000 0.01102 0.01075 -1.68886 D57 0.62076 -0.00422 0.00000 0.00578 0.00565 0.62642 D58 2.71716 -0.00985 0.00000 -0.00364 -0.00368 2.71347 D59 2.47334 0.00830 0.00000 0.02274 0.02251 2.49586 D60 -1.48947 0.00317 0.00000 0.01751 0.01742 -1.47205 D61 0.60692 -0.00246 0.00000 0.00809 0.00809 0.61501 D62 0.40342 -0.00865 0.00000 -0.03403 -0.03349 0.36993 D63 -1.71367 0.00429 0.00000 0.02668 0.02751 -1.68616 D64 2.28422 0.00716 0.00000 -0.03442 -0.03471 2.24951 D65 2.50250 -0.01348 0.00000 -0.04990 -0.04912 2.45338 D66 0.38541 -0.00055 0.00000 0.01081 0.01188 0.39729 D67 -1.89989 0.00233 0.00000 -0.05029 -0.05034 -1.95022 D68 -1.56717 -0.02524 0.00000 -0.04356 -0.04257 -1.60973 D69 2.59893 -0.01230 0.00000 0.01715 0.01843 2.61736 D70 0.31364 -0.00943 0.00000 -0.04395 -0.04378 0.26985 D71 -2.62978 0.02063 0.00000 0.03528 0.03499 -2.59479 D72 0.63472 0.00580 0.00000 0.00148 0.00108 0.63580 D73 1.51551 0.01381 0.00000 0.06462 0.06491 1.58042 D74 -1.50317 -0.00102 0.00000 0.03082 0.03100 -1.47217 D75 -0.66592 0.02047 0.00000 0.05455 0.05430 -0.61162 D76 2.59859 0.00564 0.00000 0.02075 0.02039 2.61897 D77 2.20356 -0.01680 0.00000 -0.04293 -0.04238 2.16118 D78 -1.03136 -0.00299 0.00000 -0.02151 -0.02143 -1.05279 D79 0.17684 -0.01043 0.00000 -0.00020 0.00086 0.17770 D80 -3.05808 0.00337 0.00000 0.02122 0.02181 -3.03627 D81 -2.04324 -0.01470 0.00000 -0.07433 -0.07361 -2.11686 D82 1.00502 -0.00089 0.00000 -0.05290 -0.05266 0.95236 D83 -0.56074 0.01077 0.00000 0.02052 0.02052 -0.54022 D84 2.66748 -0.00354 0.00000 -0.00192 -0.00090 2.66658 D85 0.69308 -0.00447 0.00000 -0.02708 -0.02797 0.66511 D86 -2.55575 0.00968 0.00000 0.00185 0.00121 -2.55454 Item Value Threshold Converged? Maximum Force 0.097648 0.000450 NO RMS Force 0.017290 0.000300 NO Maximum Displacement 0.139947 0.001800 NO RMS Displacement 0.031566 0.001200 NO Predicted change in Energy=-2.645063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605110 -2.404911 0.661347 2 6 0 0.387500 -1.896330 -0.697631 3 6 0 -0.731404 -0.589503 1.466998 4 6 0 0.310630 -1.586431 1.723716 5 1 0 0.898780 -3.434003 0.762333 6 1 0 0.677010 -1.755279 2.719535 7 6 0 -0.939404 -1.351285 -0.998149 8 1 0 -0.907109 -0.534730 -1.697682 9 1 0 -1.489011 -2.163966 -1.444680 10 6 0 -1.629646 -0.984000 0.337036 11 1 0 -2.440483 -0.308181 0.132201 12 1 0 -2.018370 -1.871475 0.808370 13 1 0 -1.231589 -0.149755 2.310255 14 1 0 0.919065 -2.379339 -1.497121 15 6 0 0.474372 0.820176 0.495421 16 1 0 1.048709 1.380243 1.212072 17 6 0 1.289144 0.101735 -0.311571 18 1 0 2.262766 -0.115470 0.083321 19 6 0 1.132062 0.752246 -1.612577 20 6 0 -0.434299 1.627159 -0.267222 21 8 0 0.391604 1.983831 -1.391569 22 8 0 -1.580544 2.047607 -0.071044 23 8 0 1.574129 0.438251 -2.723361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467252 0.000000 3 C 2.393961 2.765024 0.000000 4 C 1.373046 2.442308 1.464789 0.000000 5 H 1.074929 2.181134 3.353392 2.164186 0.000000 6 H 2.159474 3.432307 2.216193 1.074429 2.588037 7 C 2.499916 1.465626 2.588537 3.004402 3.288759 8 H 3.368887 2.128396 3.170027 3.780863 4.209359 9 H 2.979722 2.037401 3.395699 3.689307 3.490766 10 C 2.668014 2.443718 1.496422 2.459771 3.546313 11 H 3.735225 3.347883 2.186727 3.425707 4.617198 12 H 2.681197 2.838462 1.932233 2.518600 3.309589 13 H 3.343365 3.836581 1.074545 2.187808 4.209611 14 H 2.181331 1.074730 3.835826 3.372342 2.493565 15 C 3.231998 2.968219 2.094051 2.706895 4.283621 16 H 3.850645 3.849687 2.667150 3.099629 4.837532 17 C 2.774481 2.225818 2.779160 2.819537 3.715790 18 H 2.885043 2.701475 3.332315 2.943715 3.651599 19 C 3.926327 2.899388 3.841429 4.156322 4.818641 20 C 4.266169 3.643567 2.830085 3.853040 5.334084 21 O 4.849856 3.941728 4.006819 4.739022 5.852303 22 O 5.013821 4.452016 3.168747 4.472576 6.073683 23 O 4.525353 3.310882 4.891919 5.047006 5.253619 6 7 8 9 10 6 H 0.000000 7 C 4.073963 0.000000 8 H 4.848812 1.075710 0.000000 9 H 4.711619 1.077918 1.748437 0.000000 10 C 3.404678 1.547272 2.205444 2.141637 0.000000 11 H 4.301994 2.149184 2.398130 2.614534 1.075242 12 H 3.306225 2.167551 3.049932 2.332811 1.077438 13 H 2.527443 3.531938 4.039437 4.268823 2.178993 14 H 4.269453 2.181691 2.603405 2.418256 3.436136 15 C 3.408916 2.990779 2.924715 4.064969 2.776153 16 H 3.498872 4.037192 3.994873 5.104877 3.678168 17 C 3.607050 2.747560 2.673933 3.759718 3.181013 18 H 3.486146 3.598710 3.660035 4.539488 3.996196 19 C 5.026126 3.015516 2.412834 3.924603 3.800339 20 C 4.647215 3.108138 2.635058 4.107488 2.934644 21 O 5.564492 3.612391 2.850177 4.554532 3.985166 22 O 5.229323 3.580929 3.125368 4.430870 3.059344 23 O 5.936456 3.535060 2.855741 4.217747 4.653279 11 12 13 14 15 11 H 0.000000 12 H 1.754786 0.000000 13 H 2.496087 2.416403 0.000000 14 H 4.269771 3.768520 4.908408 0.000000 15 C 3.146664 3.681940 2.672955 3.795376 0.000000 16 H 4.023849 4.488164 2.957474 4.635838 1.075698 17 C 3.778238 4.010919 3.645725 2.774566 1.353236 18 H 4.707449 4.683735 4.143782 3.070575 2.060004 19 C 4.114831 4.761315 4.667876 3.140942 2.209260 20 C 2.816000 3.988310 3.230554 4.404120 1.434757 21 O 3.949166 5.050851 4.570607 4.396204 2.218485 22 O 2.516057 4.040330 3.258950 5.280113 2.459705 23 O 4.982821 5.542022 5.792676 3.141908 3.422849 16 17 18 19 20 16 H 0.000000 17 C 2.003467 0.000000 18 H 2.232750 1.072874 0.000000 19 C 2.894818 1.463030 2.215286 0.000000 20 C 2.109168 2.301986 3.230139 2.242531 0.000000 21 O 2.752281 2.348246 3.175471 1.453935 1.439961 22 O 3.000788 3.475540 4.412909 3.378242 1.236584 23 O 4.080570 2.451773 2.942498 1.236065 3.388201 21 22 23 21 O 0.000000 22 O 2.374283 0.000000 23 O 2.358147 4.424565 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 2.295777 -1.073570 -0.338098 2 6 0 1.155513 -1.395770 0.527243 3 6 0 1.513624 1.188448 -0.388688 4 6 0 2.284829 0.116585 -1.022690 5 1 0 3.133436 -1.747032 -0.322334 6 1 0 2.920290 0.320168 -1.864796 7 6 0 0.773371 -0.391222 1.523691 8 1 0 -0.286330 -0.366438 1.706918 9 1 0 1.271938 -0.685019 2.433098 10 6 0 1.348620 0.975982 1.083355 11 1 0 0.826348 1.755646 1.608238 12 1 0 2.397952 1.029449 1.321928 13 1 0 1.720157 2.202163 -0.679157 14 1 0 1.003231 -2.429248 0.779790 15 6 0 -0.379847 0.591712 -1.054814 16 1 0 -0.526227 0.883561 -2.079765 17 6 0 -0.394815 -0.756235 -0.936225 18 1 0 -0.163568 -1.305171 -1.828555 19 6 0 -1.627362 -1.014249 -0.191434 20 6 0 -1.306035 1.204687 -0.146538 21 8 0 -2.370206 0.234629 -0.142323 22 8 0 -1.338257 2.291293 0.442859 23 8 0 -2.076447 -2.067958 0.273193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670096 0.8597854 0.6694948 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0364752969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000077 -0.003443 -0.003964 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.586915723 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0088 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 -0.001719239 0.005909523 -0.013256787 2 6 0.027909325 0.022067516 0.041006624 3 6 0.062183644 0.022129130 -0.018902169 4 6 -0.042042049 -0.007795071 -0.007286314 5 1 0.025902147 -0.002469471 0.005312116 6 1 0.000139431 -0.005091242 0.008577566 7 6 -0.015078827 -0.001843733 0.019847546 8 1 -0.003638364 0.007225319 -0.010639547 9 1 -0.013403525 -0.005265361 -0.009556056 10 6 -0.005668108 -0.004657104 -0.004908952 11 1 -0.007516774 0.009899618 0.004894489 12 1 -0.017272675 -0.016292506 -0.008657601 13 1 0.001987306 0.010309246 0.007167697 14 1 0.007150334 -0.001660610 -0.007030238 15 6 -0.053118493 -0.015664731 0.096802354 16 1 -0.009521229 0.004717135 0.022176543 17 6 0.023818645 -0.050707122 -0.059111231 18 1 0.010288025 -0.009866165 -0.009139835 19 6 0.042977092 0.006335245 -0.062155868 20 6 -0.042566933 0.058514382 -0.012867093 21 8 -0.027160753 -0.029429266 -0.017596471 22 8 0.060334193 -0.017224619 -0.013532377 23 8 -0.023983173 0.020859887 0.048855607 ------------------------------------------------------------------- Cartesian Forces: Max 0.096802354 RMS 0.027810810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071423810 RMS 0.012788741 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 --- -0.03980 -0.00259 0.00548 0.00690 0.00911 Eigenvalues --- 0.01202 0.01305 0.01425 0.01589 0.01951 Eigenvalues --- 0.02345 0.02535 0.02805 0.03138 0.03304 Eigenvalues --- 0.03798 0.03923 0.04155 0.04369 0.04627 Eigenvalues --- 0.04705 0.05064 0.05150 0.05405 0.06448 Eigenvalues --- 0.07087 0.07698 0.07951 0.08538 0.09016 Eigenvalues --- 0.09369 0.10145 0.11075 0.11096 0.11674 Eigenvalues --- 0.12372 0.15253 0.16955 0.18351 0.20695 Eigenvalues --- 0.22362 0.23275 0.25961 0.26560 0.27250 Eigenvalues --- 0.30149 0.31849 0.37539 0.38485 0.38717 Eigenvalues --- 0.38877 0.39305 0.39420 0.39467 0.39582 Eigenvalues --- 0.39704 0.39902 0.40006 0.41341 0.43075 Eigenvalues --- 0.55944 0.60151 0.61927 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D4 D67 1 -0.57944 -0.55347 -0.14034 -0.13926 0.13828 D13 D35 D73 D30 D29 1 0.12849 -0.12422 -0.12359 0.12345 0.12135 RFO step: Lambda0=1.969245763D-02 Lambda=-7.71851012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03002905 RMS(Int)= 0.00283271 Iteration 2 RMS(Cart)= 0.00465880 RMS(Int)= 0.00050635 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00050633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77271 -0.00286 0.00000 -0.04140 -0.04210 2.73060 R2 2.59468 0.00693 0.00000 0.01075 0.01031 2.60499 R3 2.03132 0.00994 0.00000 0.00772 0.00772 2.03904 R4 2.76963 0.03362 0.00000 0.02120 0.02161 2.79124 R5 2.03095 0.00951 0.00000 0.00749 0.00749 2.03843 R6 4.20619 -0.02506 0.00000 0.23687 0.23704 4.44323 R7 2.76805 -0.00680 0.00000 -0.03161 -0.03149 2.73656 R8 2.82783 0.02284 0.00000 0.01772 0.01727 2.84510 R9 2.03060 0.00892 0.00000 0.00733 0.00733 2.03792 R10 3.95718 -0.02599 0.00000 -0.04022 -0.03995 3.91723 R11 2.03038 0.00880 0.00000 0.00713 0.00713 2.03751 R12 2.03280 0.01229 0.00000 0.00925 0.00925 2.04204 R13 2.03697 0.01476 0.00000 0.01286 0.01286 2.04983 R14 2.92392 -0.00259 0.00000 -0.00507 -0.00498 2.91894 R15 2.03191 0.01096 0.00000 0.00831 0.00831 2.04022 R16 2.03606 0.01586 0.00000 0.01177 0.01177 2.04783 R17 2.03277 0.01215 0.00000 0.00888 0.00888 2.04166 R18 2.55725 0.07142 0.00000 0.03253 0.03328 2.59053 R19 2.71130 0.03167 0.00000 0.03967 0.03993 2.75123 R20 2.02744 0.00797 0.00000 0.00439 0.00439 2.03183 R21 2.76473 0.02188 0.00000 -0.00498 -0.00486 2.75987 R22 2.74754 -0.00339 0.00000 -0.00143 -0.00169 2.74585 R23 2.33582 -0.05778 0.00000 -0.02754 -0.02754 2.30828 R24 2.72113 -0.00168 0.00000 -0.04037 -0.04091 2.68022 R25 2.33680 -0.06393 0.00000 -0.02603 -0.02603 2.31078 A1 2.06940 -0.00474 0.00000 0.00288 0.00192 2.07132 A2 2.04809 0.00730 0.00000 0.01232 0.01272 2.06081 A3 2.16107 -0.00254 0.00000 -0.01390 -0.01342 2.14765 A4 2.04103 -0.00313 0.00000 0.02237 0.02146 2.06248 A5 2.04864 0.00284 0.00000 0.01239 0.01181 2.06045 A6 1.66135 0.00152 0.00000 -0.01958 -0.01926 1.64209 A7 2.05149 0.00038 0.00000 0.00236 0.00128 2.05276 A8 1.63932 0.00935 0.00000 -0.03404 -0.03385 1.60547 A9 1.90933 -0.01110 0.00000 -0.01181 -0.01170 1.89763 A10 1.96052 -0.00162 0.00000 0.00284 0.00251 1.96303 A11 2.06250 0.00259 0.00000 -0.00047 -0.00072 2.06179 A12 1.70102 0.00091 0.00000 0.01585 0.01589 1.71691 A13 2.00540 -0.00399 0.00000 -0.00436 -0.00385 2.00155 A14 1.74442 0.00959 0.00000 0.02231 0.02204 1.76647 A15 1.93547 -0.00568 0.00000 -0.03203 -0.03197 1.90349 A16 2.00719 0.01107 0.00000 0.02305 0.02308 2.03027 A17 2.15353 -0.00636 0.00000 -0.01584 -0.01637 2.13715 A18 2.10828 -0.00356 0.00000 0.00014 -0.00031 2.10797 A19 1.96975 -0.00472 0.00000 -0.00335 -0.00361 1.96614 A20 1.84022 0.00824 0.00000 0.00482 0.00501 1.84523 A21 1.89148 0.00372 0.00000 0.00753 0.00754 1.89902 A22 1.89465 -0.00274 0.00000 -0.01026 -0.01024 1.88441 A23 1.97617 -0.00032 0.00000 0.00776 0.00799 1.98417 A24 1.88492 -0.00362 0.00000 -0.00706 -0.00734 1.87758 A25 2.03354 -0.00684 0.00000 -0.01480 -0.01537 2.01817 A26 2.01618 -0.00369 0.00000 -0.00766 -0.00727 2.00891 A27 1.67436 0.01377 0.00000 0.02849 0.02846 1.70283 A28 1.89781 0.00721 0.00000 0.01547 0.01565 1.91345 A29 1.92082 -0.00686 0.00000 -0.01406 -0.01387 1.90694 A30 1.90602 -0.00393 0.00000 -0.00822 -0.00822 1.89780 A31 1.92712 -0.00808 0.00000 -0.04356 -0.04441 1.88271 A32 1.84002 0.00014 0.00000 0.03352 0.03394 1.87396 A33 1.83442 0.01952 0.00000 0.01005 0.01044 1.84486 A34 1.93076 0.01016 0.00000 0.02522 0.02613 1.95689 A35 1.98169 0.00094 0.00000 0.01137 0.01178 1.99347 A36 1.94222 -0.02252 0.00000 -0.03688 -0.03751 1.90472 A37 1.91359 -0.00873 0.00000 -0.05245 -0.05290 1.86069 A38 1.82318 -0.00647 0.00000 -0.03686 -0.03608 1.78710 A39 1.77359 0.01407 0.00000 0.00647 0.00688 1.78047 A40 2.02015 0.00584 0.00000 0.02973 0.02786 2.04800 A41 1.80246 -0.00075 0.00000 0.02786 0.02754 1.83000 A42 2.11152 -0.00392 0.00000 0.01199 0.01047 2.12199 A43 1.87145 0.00527 0.00000 -0.00394 -0.00443 1.86701 A44 2.27546 0.00665 0.00000 0.01950 0.01964 2.29510 A45 2.13402 -0.01120 0.00000 -0.01407 -0.01400 2.12003 A46 1.76309 0.01255 0.00000 0.03499 0.03481 1.79790 A47 2.33778 -0.00016 0.00000 -0.01925 -0.01939 2.31839 A48 2.17890 -0.01139 0.00000 -0.01306 -0.01325 2.16565 A49 1.77315 0.01729 0.00000 0.02170 0.02144 1.79459 D1 -0.92070 0.00598 0.00000 0.07886 0.07866 -0.84205 D2 2.78075 0.00571 0.00000 0.01184 0.01110 2.79185 D3 0.77368 0.01687 0.00000 0.03353 0.03281 0.80650 D4 2.12170 0.00609 0.00000 0.09192 0.09204 2.21374 D5 -0.46003 0.00581 0.00000 0.02490 0.02448 -0.43555 D6 -2.46710 0.01698 0.00000 0.04659 0.04619 -2.42090 D7 0.48035 -0.00967 0.00000 -0.05393 -0.05417 0.42618 D8 -2.84055 -0.00265 0.00000 -0.00758 -0.00779 -2.84834 D9 -2.55517 -0.01037 0.00000 -0.06957 -0.06990 -2.62507 D10 0.40711 -0.00335 0.00000 -0.02322 -0.02352 0.38359 D11 2.55684 0.00116 0.00000 -0.03629 -0.03671 2.52013 D12 -1.66096 0.00046 0.00000 -0.04752 -0.04793 -1.70889 D13 0.35376 0.00213 0.00000 -0.04975 -0.05035 0.30341 D14 -1.14555 0.00223 0.00000 0.03413 0.03395 -1.11159 D15 0.91985 0.00154 0.00000 0.02290 0.02273 0.94257 D16 2.93456 0.00320 0.00000 0.02066 0.02031 2.95488 D17 0.84905 -0.00500 0.00000 0.00052 0.00069 0.84974 D18 2.91444 -0.00570 0.00000 -0.01072 -0.01054 2.90391 D19 -1.35403 -0.00403 0.00000 -0.01295 -0.01295 -1.36697 D20 -1.23463 0.00462 0.00000 0.01999 0.01913 -1.21549 D21 0.94065 0.00278 0.00000 0.00375 0.00456 0.94521 D22 -3.13354 0.00213 0.00000 0.00382 0.00359 -3.12995 D23 0.81671 0.00294 0.00000 0.03548 0.03478 0.85149 D24 2.99199 0.00110 0.00000 0.01924 0.02021 3.01219 D25 -1.08220 0.00045 0.00000 0.01930 0.01924 -1.06297 D26 2.92914 0.00434 0.00000 0.01924 0.01847 2.94760 D27 -1.17877 0.00250 0.00000 0.00299 0.00389 -1.17488 D28 1.03022 0.00185 0.00000 0.00306 0.00292 1.03314 D29 0.39660 0.01216 0.00000 0.02325 0.02352 0.42012 D30 -2.57075 0.00572 0.00000 -0.01990 -0.02017 -2.59092 D31 2.79505 0.00668 0.00000 0.01905 0.01944 2.81448 D32 -0.17231 0.00023 0.00000 -0.02411 -0.02425 -0.19656 D33 -1.41877 0.00152 0.00000 -0.00935 -0.00898 -1.42776 D34 1.89706 -0.00492 0.00000 -0.05250 -0.05267 1.84439 D35 -0.92633 -0.00323 0.00000 0.00231 0.00238 -0.92395 D36 3.09686 -0.00330 0.00000 0.00200 0.00185 3.09871 D37 1.09688 -0.00540 0.00000 -0.00226 -0.00245 1.09443 D38 2.93287 -0.00085 0.00000 0.00476 0.00502 2.93789 D39 0.67287 -0.00091 0.00000 0.00445 0.00450 0.67737 D40 -1.32711 -0.00302 0.00000 0.00020 0.00020 -1.32691 D41 0.86071 0.00174 0.00000 0.03097 0.03120 0.89191 D42 -1.39928 0.00168 0.00000 0.03067 0.03067 -1.36861 D43 2.88393 -0.00043 0.00000 0.02641 0.02637 2.91030 D44 -1.36760 -0.00449 0.00000 -0.02149 -0.02067 -1.38827 D45 0.71827 0.00342 0.00000 0.00512 0.00577 0.72404 D46 2.77208 -0.01313 0.00000 -0.01696 -0.01645 2.75564 D47 2.92015 -0.00518 0.00000 -0.03341 -0.03284 2.88730 D48 -1.27717 0.00273 0.00000 -0.00680 -0.00640 -1.28358 D49 0.77664 -0.01382 0.00000 -0.02888 -0.02862 0.74802 D50 0.79719 -0.00338 0.00000 -0.02665 -0.02620 0.77099 D51 2.88306 0.00453 0.00000 -0.00005 0.00023 2.88329 D52 -1.34631 -0.01202 0.00000 -0.02212 -0.02198 -1.36829 D53 0.51047 -0.00300 0.00000 0.01942 0.01914 0.52961 D54 2.82574 -0.00750 0.00000 0.01002 0.00988 2.83563 D55 -1.37038 -0.01199 0.00000 0.00107 0.00100 -1.36938 D56 -1.68886 0.00053 0.00000 0.01237 0.01210 -1.67676 D57 0.62642 -0.00397 0.00000 0.00297 0.00284 0.62926 D58 2.71347 -0.00846 0.00000 -0.00598 -0.00604 2.70744 D59 2.49586 0.00665 0.00000 0.02524 0.02502 2.52087 D60 -1.47205 0.00215 0.00000 0.01584 0.01576 -1.45629 D61 0.61501 -0.00234 0.00000 0.00689 0.00688 0.62189 D62 0.36993 -0.00729 0.00000 -0.03362 -0.03304 0.33689 D63 -1.68616 0.00362 0.00000 0.03286 0.03378 -1.65238 D64 2.24951 0.00499 0.00000 -0.03279 -0.03314 2.21638 D65 2.45338 -0.01148 0.00000 -0.05253 -0.05158 2.40180 D66 0.39729 -0.00056 0.00000 0.01395 0.01523 0.41252 D67 -1.95022 0.00080 0.00000 -0.05170 -0.05168 -2.00190 D68 -1.60973 -0.01967 0.00000 -0.04631 -0.04517 -1.65491 D69 2.61736 -0.00875 0.00000 0.02017 0.02164 2.63900 D70 0.26985 -0.00739 0.00000 -0.04548 -0.04527 0.22458 D71 -2.59479 0.01646 0.00000 0.03479 0.03458 -2.56021 D72 0.63580 0.00394 0.00000 -0.00031 -0.00068 0.63513 D73 1.58042 0.01285 0.00000 0.07524 0.07567 1.65609 D74 -1.47217 0.00032 0.00000 0.04014 0.04041 -1.43176 D75 -0.61162 0.01676 0.00000 0.06230 0.06203 -0.54960 D76 2.61897 0.00424 0.00000 0.02721 0.02677 2.64574 D77 2.16118 -0.01297 0.00000 -0.04735 -0.04681 2.11437 D78 -1.05279 -0.00178 0.00000 -0.02435 -0.02437 -1.07716 D79 0.17770 -0.00819 0.00000 -0.00216 -0.00108 0.17662 D80 -3.03627 0.00299 0.00000 0.02084 0.02136 -3.01491 D81 -2.11686 -0.01253 0.00000 -0.08325 -0.08227 -2.19913 D82 0.95236 -0.00135 0.00000 -0.06024 -0.05983 0.89253 D83 -0.54022 0.01018 0.00000 0.02965 0.02966 -0.51055 D84 2.66658 -0.00072 0.00000 0.00727 0.00831 2.67489 D85 0.66511 -0.00601 0.00000 -0.03925 -0.04029 0.62482 D86 -2.55454 0.00558 0.00000 -0.00923 -0.00982 -2.56436 Item Value Threshold Converged? Maximum Force 0.071424 0.000450 NO RMS Force 0.012789 0.000300 NO Maximum Displacement 0.142495 0.001800 NO RMS Displacement 0.032449 0.001200 NO Predicted change in Energy=-2.086465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609184 -2.426198 0.660678 2 6 0 0.365120 -1.967308 -0.687581 3 6 0 -0.719041 -0.589387 1.454320 4 6 0 0.295642 -1.590202 1.710947 5 1 0 0.953377 -3.439623 0.797700 6 1 0 0.682277 -1.741375 2.706027 7 6 0 -0.951980 -1.373294 -0.994341 8 1 0 -0.887516 -0.563560 -1.706996 9 1 0 -1.535853 -2.169195 -1.444070 10 6 0 -1.641736 -0.980257 0.330676 11 1 0 -2.440944 -0.282521 0.130544 12 1 0 -2.060925 -1.866658 0.792090 13 1 0 -1.207790 -0.132318 2.300019 14 1 0 0.894250 -2.452977 -1.492394 15 6 0 0.478234 0.821689 0.520320 16 1 0 1.012764 1.362992 1.287477 17 6 0 1.324966 0.147573 -0.321008 18 1 0 2.299740 -0.103755 0.056751 19 6 0 1.150731 0.789933 -1.620993 20 6 0 -0.425889 1.643928 -0.270943 21 8 0 0.361352 1.989480 -1.398971 22 8 0 -1.565124 2.045745 -0.081333 23 8 0 1.578183 0.503879 -2.728918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444973 0.000000 3 C 2.401650 2.767997 0.000000 4 C 1.378500 2.428985 1.448126 0.000000 5 H 1.079016 2.172514 3.369269 2.164947 0.000000 6 H 2.158189 3.415876 2.203983 1.078205 2.568902 7 C 2.506975 1.477060 2.581610 2.987004 3.333393 8 H 3.363838 2.139816 3.165908 3.759813 4.234870 9 H 3.016156 2.055902 3.400535 3.693743 3.582706 10 C 2.695604 2.457353 1.505563 2.455731 3.605718 11 H 3.765591 3.373697 2.193513 3.420030 4.683354 12 H 2.731270 2.843457 1.967390 2.544433 3.400040 13 H 3.354209 3.842783 1.078422 2.175486 4.226804 14 H 2.172026 1.078693 3.841718 3.371069 2.494293 15 C 3.253554 3.041434 2.072911 2.695950 4.296683 16 H 3.861827 3.925709 2.615104 3.068378 4.827890 17 C 2.846111 2.351255 2.805863 2.864997 3.775919 18 H 2.935378 2.787402 3.361856 2.993709 3.672834 19 C 3.980300 3.015099 3.854364 4.183066 4.876286 20 C 4.301769 3.720256 2.837281 3.861099 5.374650 21 O 4.878707 4.020232 3.994881 4.742365 5.886512 22 O 5.027570 4.494215 3.165123 4.460361 6.099574 23 O 4.584066 3.427148 4.896115 5.073705 5.327159 6 7 8 9 10 6 H 0.000000 7 C 4.061897 0.000000 8 H 4.829728 1.080603 0.000000 9 H 4.725086 1.084721 1.751437 0.000000 10 C 3.409198 1.544639 2.212372 2.138810 0.000000 11 H 4.303008 2.161519 2.422535 2.618805 1.079640 12 H 3.347239 2.159745 3.052930 2.316817 1.083665 13 H 2.515205 3.529627 4.042860 4.274891 2.187607 14 H 4.263573 2.195982 2.605886 2.447093 3.453073 15 C 3.374648 3.026163 2.957216 4.106185 2.788771 16 H 3.429082 4.068682 4.036030 5.141317 3.667786 17 C 3.625482 2.819734 2.705874 3.848762 3.240064 18 H 3.509509 3.645574 3.671624 4.607632 4.047038 19 C 5.034886 3.081175 2.448222 4.000684 3.839330 20 C 4.642269 3.147016 2.673641 4.141033 2.954077 21 O 5.556374 3.632743 2.858770 4.571214 3.977861 22 O 5.211762 3.591567 3.148080 4.429856 3.054883 23 O 5.948314 3.596424 2.874617 4.300392 4.683124 11 12 13 14 15 11 H 0.000000 12 H 1.758279 0.000000 13 H 2.499971 2.451454 0.000000 14 H 4.297479 3.780965 4.917970 0.000000 15 C 3.145283 3.707883 2.630615 3.866203 0.000000 16 H 3.996787 4.485935 2.862176 4.722642 1.080399 17 C 3.817193 4.093944 3.655541 2.884531 1.370847 18 H 4.744627 4.760667 4.163632 3.145488 2.095048 19 C 4.137411 4.816137 4.667708 3.255577 2.244656 20 C 2.816530 4.015917 3.221221 4.474298 1.455889 21 O 3.918453 5.053511 4.543871 4.475280 2.249684 22 O 2.496553 4.039255 3.246919 5.317717 2.456748 23 O 4.994831 5.591068 5.784168 3.277156 3.445060 16 17 18 19 20 16 H 0.000000 17 C 2.040083 0.000000 18 H 2.307020 1.075198 0.000000 19 C 2.967597 1.460460 2.221199 0.000000 20 C 2.139467 2.303710 3.254356 2.244477 0.000000 21 O 2.834401 2.341619 3.202828 1.453040 1.418310 22 O 2.997549 3.465995 4.424544 3.365038 1.222810 23 O 4.145987 2.447264 2.941056 1.221491 3.370113 21 22 23 21 O 0.000000 22 O 2.334662 0.000000 23 O 2.335904 4.389469 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 2.324156 -1.067928 -0.350779 2 6 0 1.244694 -1.400469 0.550401 3 6 0 1.495489 1.185599 -0.404149 4 6 0 2.279219 0.135760 -1.021136 5 1 0 3.166603 -1.740039 -0.403944 6 1 0 2.887855 0.338388 -1.887756 7 6 0 0.816248 -0.382361 1.531011 8 1 0 -0.249381 -0.398963 1.709513 9 1 0 1.315067 -0.639929 2.459159 10 6 0 1.348793 0.996379 1.082255 11 1 0 0.806348 1.778270 1.592179 12 1 0 2.398283 1.075491 1.340402 13 1 0 1.675741 2.203021 -0.712945 14 1 0 1.103491 -2.437360 0.812118 15 6 0 -0.376503 0.596949 -1.072056 16 1 0 -0.483533 0.929712 -2.094345 17 6 0 -0.438826 -0.768238 -0.964342 18 1 0 -0.191530 -1.344334 -1.837846 19 6 0 -1.652905 -1.028020 -0.195271 20 6 0 -1.330122 1.192604 -0.147169 21 8 0 -2.371687 0.231124 -0.099181 22 8 0 -1.357282 2.262383 0.444523 23 8 0 -2.107331 -2.059245 0.276018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652821 0.8433061 0.6628202 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9503535529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000635 -0.003402 -0.003002 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.607604012 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0089 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 -0.002919509 0.003562576 -0.010102086 2 6 0.020230396 0.016357248 0.028870396 3 6 0.048261962 0.019225241 -0.018112838 4 6 -0.035282938 -0.010148676 -0.001877166 5 1 0.023807878 0.001362205 0.003875542 6 1 0.000150675 -0.003651238 0.006132194 7 6 -0.010256430 -0.001344750 0.015176847 8 1 -0.003201627 0.004786241 -0.007867717 9 1 -0.009188014 -0.002774726 -0.007720924 10 6 -0.004791603 -0.004892871 -0.001269411 11 1 -0.004339208 0.007926944 0.003911265 12 1 -0.013929473 -0.010930222 -0.007617264 13 1 0.003100820 0.008799607 0.004930574 14 1 0.004532067 -0.001477250 -0.004953403 15 6 -0.036710957 -0.015792680 0.067250485 16 1 -0.010470262 0.001054400 0.017967861 17 6 0.016325650 -0.032196155 -0.039439459 18 1 0.007273347 -0.009207699 -0.008728752 19 6 0.030005233 0.008183817 -0.040537064 20 6 -0.024963190 0.042878543 -0.008199332 21 8 -0.022518384 -0.026142115 -0.015591855 22 8 0.039174170 -0.008904309 -0.007509742 23 8 -0.014290603 0.013325869 0.031411850 ------------------------------------------------------------------- Cartesian Forces: Max 0.067250485 RMS 0.019834084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050658235 RMS 0.009177316 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 --- -0.03993 -0.00245 0.00552 0.00692 0.00912 Eigenvalues --- 0.01193 0.01313 0.01424 0.01591 0.01957 Eigenvalues --- 0.02357 0.02538 0.02798 0.03134 0.03304 Eigenvalues --- 0.03792 0.03921 0.04149 0.04365 0.04612 Eigenvalues --- 0.04698 0.05057 0.05131 0.05407 0.06448 Eigenvalues --- 0.07123 0.07696 0.07935 0.08527 0.08996 Eigenvalues --- 0.09364 0.10141 0.11042 0.11187 0.11665 Eigenvalues --- 0.12394 0.15234 0.16925 0.18300 0.20670 Eigenvalues --- 0.22347 0.23257 0.25942 0.26543 0.27246 Eigenvalues --- 0.30141 0.31831 0.37527 0.38484 0.38715 Eigenvalues --- 0.38874 0.39301 0.39418 0.39465 0.39578 Eigenvalues --- 0.39703 0.39901 0.39988 0.41281 0.43052 Eigenvalues --- 0.55798 0.60179 0.62128 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D4 D67 1 -0.58174 -0.55431 -0.14132 -0.14081 0.13427 D13 D30 D73 D29 D35 1 0.13164 0.12528 -0.12339 0.12279 -0.12272 RFO step: Lambda0=1.299851604D-02 Lambda=-5.48527271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03172178 RMS(Int)= 0.00292625 Iteration 2 RMS(Cart)= 0.00481766 RMS(Int)= 0.00051428 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00051426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73060 -0.00158 0.00000 -0.03622 -0.03687 2.69373 R2 2.60499 0.00511 0.00000 0.01071 0.01038 2.61537 R3 2.03904 0.00681 0.00000 0.00603 0.00603 2.04507 R4 2.79124 0.02402 0.00000 0.01817 0.01855 2.80979 R5 2.03843 0.00658 0.00000 0.00593 0.00593 2.04436 R6 4.44323 -0.01873 0.00000 0.23761 0.23763 4.68086 R7 2.73656 -0.00425 0.00000 -0.02190 -0.02171 2.71486 R8 2.84510 0.01624 0.00000 0.01567 0.01528 2.86038 R9 2.03792 0.00619 0.00000 0.00603 0.00603 2.04395 R10 3.91723 -0.02204 0.00000 -0.06764 -0.06733 3.84990 R11 2.03751 0.00623 0.00000 0.00583 0.00583 2.04334 R12 2.04204 0.00858 0.00000 0.00788 0.00788 2.04992 R13 2.04983 0.01018 0.00000 0.01064 0.01064 2.06046 R14 2.91894 -0.00167 0.00000 -0.00345 -0.00335 2.91559 R15 2.04022 0.00761 0.00000 0.00673 0.00673 2.04695 R16 2.04783 0.01109 0.00000 0.00951 0.00951 2.05734 R17 2.04166 0.00811 0.00000 0.00691 0.00691 2.04857 R18 2.59053 0.05066 0.00000 0.02752 0.02808 2.61860 R19 2.75123 0.02369 0.00000 0.03635 0.03647 2.78770 R20 2.03183 0.00568 0.00000 0.00339 0.00339 2.03522 R21 2.75987 0.01574 0.00000 -0.00632 -0.00614 2.75373 R22 2.74585 -0.00341 0.00000 -0.00541 -0.00556 2.74029 R23 2.30828 -0.03661 0.00000 -0.01361 -0.01361 2.29467 R24 2.68022 -0.00079 0.00000 -0.02890 -0.02941 2.65081 R25 2.31078 -0.04059 0.00000 -0.01386 -0.01386 2.29691 A1 2.07132 -0.00392 0.00000 0.00339 0.00243 2.07375 A2 2.06081 0.00587 0.00000 0.01140 0.01174 2.07255 A3 2.14765 -0.00186 0.00000 -0.01296 -0.01257 2.13508 A4 2.06248 -0.00161 0.00000 0.02146 0.02034 2.08282 A5 2.06045 0.00196 0.00000 0.01151 0.01091 2.07137 A6 1.64209 0.00109 0.00000 -0.02512 -0.02485 1.61724 A7 2.05276 -0.00008 0.00000 0.00068 -0.00036 2.05240 A8 1.60547 0.00675 0.00000 -0.03372 -0.03343 1.57204 A9 1.89763 -0.00846 0.00000 -0.00875 -0.00864 1.88899 A10 1.96303 -0.00078 0.00000 0.00107 0.00056 1.96360 A11 2.06179 0.00141 0.00000 -0.00385 -0.00400 2.05779 A12 1.71691 0.00071 0.00000 0.02009 0.02010 1.73701 A13 2.00155 -0.00258 0.00000 -0.00218 -0.00167 1.99988 A14 1.76647 0.00710 0.00000 0.02561 0.02543 1.79190 A15 1.90349 -0.00462 0.00000 -0.03571 -0.03568 1.86781 A16 2.03027 0.00794 0.00000 0.01936 0.01925 2.04953 A17 2.13715 -0.00465 0.00000 -0.01349 -0.01416 2.12299 A18 2.10797 -0.00244 0.00000 0.00074 0.00012 2.10809 A19 1.96614 -0.00377 0.00000 -0.00408 -0.00431 1.96183 A20 1.84523 0.00639 0.00000 0.00487 0.00500 1.85023 A21 1.89902 0.00302 0.00000 0.00778 0.00783 1.90686 A22 1.88441 -0.00239 0.00000 -0.01169 -0.01167 1.87274 A23 1.98417 -0.00045 0.00000 0.00545 0.00566 1.98982 A24 1.87758 -0.00232 0.00000 -0.00262 -0.00290 1.87468 A25 2.01817 -0.00563 0.00000 -0.01593 -0.01633 2.00185 A26 2.00891 -0.00280 0.00000 -0.00904 -0.00874 2.00017 A27 1.70283 0.01082 0.00000 0.03046 0.03044 1.73326 A28 1.91345 0.00545 0.00000 0.01379 0.01387 1.92733 A29 1.90694 -0.00483 0.00000 -0.01104 -0.01089 1.89606 A30 1.89780 -0.00308 0.00000 -0.00778 -0.00777 1.89003 A31 1.88271 -0.00723 0.00000 -0.04805 -0.04889 1.83381 A32 1.87396 0.00098 0.00000 0.03696 0.03724 1.91120 A33 1.84486 0.01397 0.00000 0.00766 0.00807 1.85294 A34 1.95689 0.00821 0.00000 0.02656 0.02751 1.98440 A35 1.99347 0.00105 0.00000 0.00706 0.00736 2.00083 A36 1.90472 -0.01633 0.00000 -0.02911 -0.02983 1.87489 A37 1.86069 -0.00669 0.00000 -0.05298 -0.05334 1.80735 A38 1.78710 -0.00538 0.00000 -0.04137 -0.04041 1.74669 A39 1.78047 0.01036 0.00000 0.00976 0.01013 1.79060 A40 2.04800 0.00479 0.00000 0.03137 0.02931 2.07731 A41 1.83000 0.00017 0.00000 0.02532 0.02490 1.85491 A42 2.12199 -0.00345 0.00000 0.00832 0.00679 2.12878 A43 1.86701 0.00331 0.00000 -0.00132 -0.00185 1.86517 A44 2.29510 0.00454 0.00000 0.01355 0.01371 2.30881 A45 2.12003 -0.00747 0.00000 -0.01125 -0.01113 2.10890 A46 1.79790 0.00925 0.00000 0.02971 0.02922 1.82712 A47 2.31839 -0.00081 0.00000 -0.01988 -0.01985 2.29855 A48 2.16565 -0.00797 0.00000 -0.00835 -0.00833 2.15732 A49 1.79459 0.01304 0.00000 0.02363 0.02309 1.81768 D1 -0.84205 0.00507 0.00000 0.08226 0.08207 -0.75998 D2 2.79185 0.00451 0.00000 0.01051 0.00972 2.80157 D3 0.80650 0.01318 0.00000 0.03262 0.03187 0.83837 D4 2.21374 0.00618 0.00000 0.10465 0.10485 2.31859 D5 -0.43555 0.00561 0.00000 0.03291 0.03251 -0.40304 D6 -2.42090 0.01428 0.00000 0.05501 0.05465 -2.36625 D7 0.42618 -0.00915 0.00000 -0.06368 -0.06389 0.36229 D8 -2.84834 -0.00203 0.00000 -0.00731 -0.00752 -2.85587 D9 -2.62507 -0.01071 0.00000 -0.08857 -0.08883 -2.71391 D10 0.38359 -0.00358 0.00000 -0.03220 -0.03246 0.35112 D11 2.52013 0.00068 0.00000 -0.04134 -0.04175 2.47838 D12 -1.70889 -0.00028 0.00000 -0.05465 -0.05507 -1.76396 D13 0.30341 0.00171 0.00000 -0.05152 -0.05211 0.25130 D14 -1.11159 0.00182 0.00000 0.03313 0.03292 -1.07867 D15 0.94257 0.00086 0.00000 0.01981 0.01960 0.96217 D16 2.95488 0.00285 0.00000 0.02294 0.02256 2.97744 D17 0.84974 -0.00407 0.00000 0.00361 0.00386 0.85360 D18 2.90391 -0.00503 0.00000 -0.00970 -0.00946 2.89445 D19 -1.36697 -0.00304 0.00000 -0.00657 -0.00650 -1.37347 D20 -1.21549 0.00310 0.00000 0.01531 0.01436 -1.20113 D21 0.94521 0.00274 0.00000 0.00562 0.00645 0.95166 D22 -3.12995 0.00107 0.00000 0.00137 0.00121 -3.12875 D23 0.85149 0.00225 0.00000 0.03156 0.03087 0.88236 D24 3.01219 0.00188 0.00000 0.02187 0.02296 3.03515 D25 -1.06297 0.00021 0.00000 0.01762 0.01771 -1.04526 D26 2.94760 0.00294 0.00000 0.01633 0.01546 2.96307 D27 -1.17488 0.00258 0.00000 0.00664 0.00755 -1.16733 D28 1.03314 0.00091 0.00000 0.00239 0.00231 1.03545 D29 0.42012 0.01059 0.00000 0.03294 0.03326 0.45338 D30 -2.59092 0.00379 0.00000 -0.02122 -0.02142 -2.61234 D31 2.81448 0.00707 0.00000 0.02612 0.02651 2.84100 D32 -0.19656 0.00027 0.00000 -0.02804 -0.02817 -0.22472 D33 -1.42776 0.00255 0.00000 -0.00539 -0.00508 -1.43284 D34 1.84439 -0.00425 0.00000 -0.05956 -0.05976 1.78463 D35 -0.92395 -0.00276 0.00000 -0.00412 -0.00400 -0.92795 D36 3.09871 -0.00245 0.00000 0.00035 0.00019 3.09890 D37 1.09443 -0.00410 0.00000 -0.00492 -0.00510 1.08933 D38 2.93789 -0.00112 0.00000 0.00327 0.00360 2.94149 D39 0.67737 -0.00081 0.00000 0.00774 0.00779 0.68515 D40 -1.32691 -0.00246 0.00000 0.00247 0.00250 -1.32441 D41 0.89191 0.00118 0.00000 0.03101 0.03128 0.92319 D42 -1.36861 0.00149 0.00000 0.03548 0.03547 -1.33314 D43 2.91030 -0.00016 0.00000 0.03021 0.03018 2.94048 D44 -1.38827 -0.00314 0.00000 -0.01885 -0.01790 -1.40617 D45 0.72404 0.00314 0.00000 0.00676 0.00738 0.73142 D46 2.75564 -0.00833 0.00000 -0.00557 -0.00516 2.75048 D47 2.88730 -0.00433 0.00000 -0.03228 -0.03170 2.85560 D48 -1.28358 0.00194 0.00000 -0.00666 -0.00641 -1.28999 D49 0.74802 -0.00952 0.00000 -0.01900 -0.01895 0.72907 D50 0.77099 -0.00306 0.00000 -0.02745 -0.02688 0.74411 D51 2.88329 0.00321 0.00000 -0.00183 -0.00160 2.88170 D52 -1.36829 -0.00825 0.00000 -0.01417 -0.01413 -1.38243 D53 0.52961 -0.00265 0.00000 0.02078 0.02054 0.55015 D54 2.83563 -0.00653 0.00000 0.00659 0.00647 2.84210 D55 -1.36938 -0.00993 0.00000 -0.00130 -0.00136 -1.37074 D56 -1.67676 0.00027 0.00000 0.01592 0.01568 -1.66108 D57 0.62926 -0.00361 0.00000 0.00172 0.00161 0.63087 D58 2.70744 -0.00701 0.00000 -0.00616 -0.00622 2.70122 D59 2.52087 0.00513 0.00000 0.02901 0.02882 2.54969 D60 -1.45629 0.00124 0.00000 0.01481 0.01475 -1.44155 D61 0.62189 -0.00216 0.00000 0.00692 0.00692 0.62880 D62 0.33689 -0.00570 0.00000 -0.02950 -0.02898 0.30791 D63 -1.65238 0.00307 0.00000 0.04200 0.04302 -1.60936 D64 2.21638 0.00335 0.00000 -0.02840 -0.02873 2.18764 D65 2.40180 -0.00922 0.00000 -0.04971 -0.04882 2.35297 D66 0.41252 -0.00045 0.00000 0.02180 0.02318 0.43570 D67 -2.00190 -0.00017 0.00000 -0.04860 -0.04857 -2.05048 D68 -1.65491 -0.01442 0.00000 -0.04319 -0.04222 -1.69712 D69 2.63900 -0.00565 0.00000 0.02832 0.02979 2.66879 D70 0.22458 -0.00537 0.00000 -0.04208 -0.04197 0.18261 D71 -2.56021 0.01275 0.00000 0.03536 0.03526 -2.52495 D72 0.63513 0.00267 0.00000 0.00321 0.00292 0.63804 D73 1.65609 0.01181 0.00000 0.08553 0.08600 1.74209 D74 -1.43176 0.00172 0.00000 0.05338 0.05366 -1.37809 D75 -0.54960 0.01335 0.00000 0.06838 0.06815 -0.48145 D76 2.64574 0.00327 0.00000 0.03623 0.03581 2.68155 D77 2.11437 -0.00979 0.00000 -0.05274 -0.05234 2.06204 D78 -1.07716 -0.00110 0.00000 -0.02977 -0.02991 -1.10707 D79 0.17662 -0.00636 0.00000 -0.00714 -0.00625 0.17036 D80 -3.01491 0.00232 0.00000 0.01583 0.01617 -2.99874 D81 -2.19913 -0.01048 0.00000 -0.09391 -0.09280 -2.29192 D82 0.89253 -0.00180 0.00000 -0.07094 -0.07037 0.82216 D83 -0.51055 0.00927 0.00000 0.04128 0.04133 -0.46922 D84 2.67489 0.00127 0.00000 0.02028 0.02119 2.69607 D85 0.62482 -0.00698 0.00000 -0.05422 -0.05525 0.56956 D86 -2.56436 0.00217 0.00000 -0.02637 -0.02686 -2.59122 Item Value Threshold Converged? Maximum Force 0.050658 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.145032 0.001800 NO RMS Displacement 0.034093 0.001200 NO Predicted change in Energy=-1.668277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613017 -2.447630 0.660939 2 6 0 0.339393 -2.040682 -0.677518 3 6 0 -0.704020 -0.582748 1.434782 4 6 0 0.281767 -1.593941 1.698688 5 1 0 1.017502 -3.436745 0.831852 6 1 0 0.690739 -1.722427 2.691371 7 6 0 -0.964772 -1.399429 -0.991771 8 1 0 -0.867779 -0.599287 -1.717786 9 1 0 -1.580276 -2.176463 -1.445903 10 6 0 -1.652669 -0.974735 0.322331 11 1 0 -2.436315 -0.253965 0.123051 12 1 0 -2.104932 -1.853898 0.778174 13 1 0 -1.176816 -0.103585 2.281393 14 1 0 0.865218 -2.529725 -1.486655 15 6 0 0.478220 0.815619 0.541812 16 1 0 0.968846 1.332925 1.358426 17 6 0 1.356303 0.190961 -0.329364 18 1 0 2.329666 -0.099268 0.028752 19 6 0 1.170149 0.830638 -1.625366 20 6 0 -0.422234 1.658440 -0.267517 21 8 0 0.328469 1.990713 -1.404946 22 8 0 -1.556204 2.049890 -0.071935 23 8 0 1.595750 0.571933 -2.732810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425463 0.000000 3 C 2.410644 2.770577 0.000000 4 C 1.383992 2.418523 1.436640 0.000000 5 H 1.082206 2.164953 3.387103 2.165327 0.000000 6 H 2.157455 3.402079 2.196187 1.081289 2.550191 7 C 2.513880 1.486878 2.573542 2.971576 3.377228 8 H 3.356704 2.148730 3.156862 3.739396 4.255127 9 H 3.053335 2.072193 3.406773 3.700674 3.677626 10 C 2.723492 2.470678 1.513650 2.453532 3.667550 11 H 3.794722 3.396737 2.197631 3.415573 4.749878 12 H 2.784512 2.851079 2.002376 2.571236 3.501125 13 H 3.365103 3.847907 1.081611 2.165218 4.245722 14 H 2.163910 1.081830 3.845520 3.370833 2.494263 15 C 3.268204 3.108777 2.037282 2.680100 4.296225 16 H 3.860790 3.990302 2.544428 3.025624 4.798897 17 C 2.914676 2.477004 2.820597 2.907490 3.824064 18 H 2.976801 2.868640 3.378450 3.035889 3.674983 19 C 4.035422 3.135770 3.856770 4.209174 4.926640 20 C 4.335157 3.798905 2.828454 3.865173 5.407621 21 O 4.903849 4.096513 3.968978 4.741779 5.910612 22 O 5.046812 4.548934 3.150745 4.448679 6.127313 23 O 4.647694 3.553649 4.898067 5.104482 5.395432 6 7 8 9 10 6 H 0.000000 7 C 4.050997 0.000000 8 H 4.809479 1.084773 0.000000 9 H 4.741381 1.090350 1.751873 0.000000 10 C 3.415107 1.542865 2.217902 2.139169 0.000000 11 H 4.304778 2.172638 2.442997 2.624960 1.083200 12 H 3.390189 2.153883 3.055227 2.307776 1.088697 13 H 2.505292 3.526723 4.041615 4.283963 2.196193 14 H 4.258882 2.207111 2.604474 2.471214 3.468455 15 C 3.332784 3.056230 2.986545 4.140166 2.791814 16 H 3.345035 4.089996 4.070591 5.165084 3.642956 17 C 3.637151 2.890591 2.738384 3.933810 3.292031 18 H 3.522821 3.685812 3.677508 4.666583 4.087986 19 C 5.038074 3.151592 2.491260 4.079180 3.875719 20 C 4.628605 3.188958 2.720133 4.175661 2.965722 21 O 5.540619 3.651883 2.870014 4.583704 3.962610 22 O 5.187966 3.618521 3.193884 4.444146 3.051739 23 O 5.958597 3.670662 2.910499 4.392831 4.719989 11 12 13 14 15 11 H 0.000000 12 H 1.760337 0.000000 13 H 2.503476 2.486898 0.000000 14 H 4.320920 3.795784 4.924859 0.000000 15 C 3.132712 3.722212 2.571035 3.931382 0.000000 16 H 3.954680 4.465495 2.742133 4.798467 1.084057 17 C 3.845334 4.169920 3.649589 2.997102 1.385704 18 H 4.769423 4.827630 4.167712 3.216860 2.127934 19 C 4.152097 4.869281 4.652288 3.377020 2.275006 20 C 2.804703 4.032550 3.189211 4.548027 1.475187 21 O 3.875227 5.046631 4.499006 4.552926 2.278845 22 O 2.473937 4.032784 3.212404 5.370064 2.457436 23 O 5.009551 5.648603 5.769374 3.421529 3.468632 16 17 18 19 20 16 H 0.000000 17 C 2.074329 0.000000 18 H 2.381395 1.076994 0.000000 19 C 3.032463 1.457210 2.223806 0.000000 20 C 2.164429 2.306623 3.278760 2.250487 0.000000 21 O 2.911870 2.335043 3.229288 1.450098 1.402749 22 O 2.989289 3.464763 4.441735 3.366411 1.215473 23 O 4.208364 2.445205 2.935195 1.214289 3.366070 21 22 23 21 O 0.000000 22 O 2.309202 0.000000 23 O 2.319949 4.381715 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 2.352152 -1.061559 -0.365505 2 6 0 1.337375 -1.402431 0.575758 3 6 0 1.465677 1.179490 -0.420895 4 6 0 2.271165 0.153559 -1.023049 5 1 0 3.188591 -1.735707 -0.496131 6 1 0 2.846027 0.354379 -1.916577 7 6 0 0.863126 -0.374650 1.539895 8 1 0 -0.205552 -0.434887 1.716055 9 1 0 1.360463 -0.596269 2.484567 10 6 0 1.345975 1.016401 1.079175 11 1 0 0.779640 1.796118 1.573774 12 1 0 2.393688 1.129199 1.352739 13 1 0 1.612897 2.198458 -0.752425 14 1 0 1.209547 -2.441643 0.847889 15 6 0 -0.371343 0.597014 -1.081649 16 1 0 -0.436877 0.970107 -2.097368 17 6 0 -0.481792 -0.780985 -0.986288 18 1 0 -0.215506 -1.386546 -1.836172 19 6 0 -1.679760 -1.041194 -0.198490 20 6 0 -1.349425 1.184308 -0.146439 21 8 0 -2.369152 0.225886 -0.050068 22 8 0 -1.370534 2.250093 0.437542 23 8 0 -2.141792 -2.060095 0.273597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592155 0.8288012 0.6554367 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8497842906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001111 -0.003691 -0.002907 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.624042320 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0090 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 -0.003556490 0.001476827 -0.006284176 2 6 0.013861401 0.012551465 0.018468731 3 6 0.036182964 0.015939708 -0.016651188 4 6 -0.028516035 -0.010967580 0.001859680 5 1 0.020861198 0.004192212 0.002306054 6 1 0.000069354 -0.002520725 0.004176052 7 6 -0.006682048 -0.001214135 0.010985785 8 1 -0.002718508 0.002987588 -0.005494442 9 1 -0.005745597 -0.001156047 -0.005956941 10 6 -0.003867030 -0.004947464 0.001138104 11 1 -0.001876298 0.006198909 0.002844267 12 1 -0.010743445 -0.006681819 -0.006207275 13 1 0.003466295 0.007107976 0.003064016 14 1 0.002518605 -0.001488805 -0.003181918 15 6 -0.024234660 -0.013782526 0.044266434 16 1 -0.010224379 -0.001304127 0.013626193 17 6 0.011336687 -0.019086950 -0.024620354 18 1 0.004696707 -0.008434139 -0.008004813 19 6 0.020774047 0.007645632 -0.026248912 20 6 -0.014588377 0.030685936 -0.003963583 21 8 -0.019015162 -0.022477139 -0.013281199 22 8 0.026256044 -0.003691539 -0.003946772 23 8 -0.008255273 0.008966740 0.021106260 ------------------------------------------------------------------- Cartesian Forces: Max 0.044266434 RMS 0.014068929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034358303 RMS 0.006527652 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 --- -0.03829 -0.00103 0.00555 0.00693 0.00906 Eigenvalues --- 0.01180 0.01328 0.01423 0.01597 0.01967 Eigenvalues --- 0.02384 0.02546 0.02789 0.03127 0.03284 Eigenvalues --- 0.03782 0.03909 0.04137 0.04354 0.04585 Eigenvalues --- 0.04686 0.05046 0.05107 0.05386 0.06443 Eigenvalues --- 0.07127 0.07688 0.07919 0.08509 0.08965 Eigenvalues --- 0.09318 0.10130 0.10967 0.11219 0.11629 Eigenvalues --- 0.12387 0.15191 0.16881 0.18213 0.20608 Eigenvalues --- 0.22302 0.23230 0.25911 0.26513 0.27232 Eigenvalues --- 0.30130 0.31804 0.37519 0.38483 0.38713 Eigenvalues --- 0.38874 0.39295 0.39418 0.39464 0.39575 Eigenvalues --- 0.39702 0.39900 0.39979 0.41231 0.42991 Eigenvalues --- 0.55675 0.60176 0.62118 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D4 D13 1 0.61032 0.52843 0.13717 0.13377 -0.13026 D67 D29 D30 D35 D73 1 -0.12935 -0.12891 -0.12726 0.12565 0.11882 RFO step: Lambda0=8.716786589D-03 Lambda=-3.97908076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03242582 RMS(Int)= 0.00340472 Iteration 2 RMS(Cart)= 0.00565269 RMS(Int)= 0.00050264 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00050262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69373 -0.00006 0.00000 -0.02892 -0.02942 2.66431 R2 2.61537 0.00345 0.00000 0.01132 0.01118 2.62655 R3 2.04507 0.00433 0.00000 0.00421 0.00421 2.04928 R4 2.80979 0.01613 0.00000 0.01364 0.01395 2.82374 R5 2.04436 0.00428 0.00000 0.00427 0.00427 2.04863 R6 4.68086 -0.01393 0.00000 0.24415 0.24398 4.92484 R7 2.71486 -0.00221 0.00000 -0.01461 -0.01435 2.70051 R8 2.86038 0.01093 0.00000 0.01268 0.01237 2.87276 R9 2.04395 0.00403 0.00000 0.00465 0.00465 2.04860 R10 3.84990 -0.01788 0.00000 -0.07406 -0.07368 3.77622 R11 2.04334 0.00416 0.00000 0.00436 0.00436 2.04770 R12 2.04992 0.00564 0.00000 0.00625 0.00625 2.05617 R13 2.06046 0.00655 0.00000 0.00811 0.00811 2.06857 R14 2.91559 -0.00095 0.00000 -0.00213 -0.00207 2.91352 R15 2.04695 0.00496 0.00000 0.00502 0.00502 2.05197 R16 2.05734 0.00726 0.00000 0.00706 0.00706 2.06440 R17 2.04857 0.00501 0.00000 0.00498 0.00498 2.05355 R18 2.61860 0.03436 0.00000 0.02093 0.02129 2.63989 R19 2.78770 0.01658 0.00000 0.03133 0.03131 2.81901 R20 2.03522 0.00386 0.00000 0.00220 0.00220 2.03742 R21 2.75373 0.01055 0.00000 -0.00820 -0.00795 2.74578 R22 2.74029 -0.00293 0.00000 -0.00328 -0.00332 2.73696 R23 2.29467 -0.02405 0.00000 -0.00830 -0.00830 2.28637 R24 2.65081 -0.00066 0.00000 -0.02346 -0.02393 2.62688 R25 2.29691 -0.02632 0.00000 -0.00863 -0.00863 2.28828 A1 2.07375 -0.00301 0.00000 0.00522 0.00436 2.07811 A2 2.07255 0.00440 0.00000 0.00853 0.00876 2.08131 A3 2.13508 -0.00128 0.00000 -0.01209 -0.01184 2.12324 A4 2.08282 -0.00068 0.00000 0.01933 0.01789 2.10071 A5 2.07137 0.00134 0.00000 0.01021 0.00960 2.08097 A6 1.61724 0.00050 0.00000 -0.03203 -0.03182 1.58542 A7 2.05240 -0.00036 0.00000 0.00030 -0.00066 2.05174 A8 1.57204 0.00482 0.00000 -0.03331 -0.03289 1.53915 A9 1.88899 -0.00610 0.00000 -0.00496 -0.00486 1.88414 A10 1.96360 -0.00024 0.00000 0.00026 -0.00040 1.96320 A11 2.05779 0.00052 0.00000 -0.00654 -0.00654 2.05125 A12 1.73701 0.00060 0.00000 0.02229 0.02225 1.75925 A13 1.99988 -0.00150 0.00000 -0.00169 -0.00125 1.99862 A14 1.79190 0.00508 0.00000 0.02677 0.02672 1.81862 A15 1.86781 -0.00367 0.00000 -0.03552 -0.03555 1.83226 A16 2.04953 0.00519 0.00000 0.01444 0.01418 2.06370 A17 2.12299 -0.00316 0.00000 -0.01094 -0.01165 2.11134 A18 2.10809 -0.00158 0.00000 0.00066 -0.00004 2.10804 A19 1.96183 -0.00289 0.00000 -0.00476 -0.00494 1.95689 A20 1.85023 0.00473 0.00000 0.00490 0.00496 1.85519 A21 1.90686 0.00232 0.00000 0.00760 0.00769 1.91454 A22 1.87274 -0.00197 0.00000 -0.01196 -0.01193 1.86081 A23 1.98982 -0.00054 0.00000 0.00321 0.00336 1.99318 A24 1.87468 -0.00128 0.00000 0.00093 0.00067 1.87535 A25 2.00185 -0.00428 0.00000 -0.01418 -0.01440 1.98745 A26 2.00017 -0.00208 0.00000 -0.00961 -0.00944 1.99073 A27 1.73326 0.00803 0.00000 0.02854 0.02853 1.76179 A28 1.92733 0.00379 0.00000 0.01075 0.01077 1.93809 A29 1.89606 -0.00310 0.00000 -0.00777 -0.00769 1.88837 A30 1.89003 -0.00225 0.00000 -0.00646 -0.00643 1.88360 A31 1.83381 -0.00603 0.00000 -0.04359 -0.04435 1.78946 A32 1.91120 0.00122 0.00000 0.03519 0.03536 1.94656 A33 1.85294 0.00960 0.00000 0.00300 0.00333 1.85627 A34 1.98440 0.00642 0.00000 0.02478 0.02554 2.00994 A35 2.00083 0.00083 0.00000 0.00226 0.00246 2.00329 A36 1.87489 -0.01123 0.00000 -0.02034 -0.02100 1.85388 A37 1.80735 -0.00476 0.00000 -0.05015 -0.05042 1.75693 A38 1.74669 -0.00429 0.00000 -0.04598 -0.04488 1.70181 A39 1.79060 0.00724 0.00000 0.00845 0.00876 1.79936 A40 2.07731 0.00386 0.00000 0.03225 0.02998 2.10729 A41 1.85491 0.00038 0.00000 0.02118 0.02059 1.87549 A42 2.12878 -0.00281 0.00000 0.00748 0.00590 2.13468 A43 1.86517 0.00209 0.00000 0.00047 -0.00007 1.86510 A44 2.30881 0.00280 0.00000 0.00992 0.01010 2.31891 A45 2.10890 -0.00474 0.00000 -0.00990 -0.00974 2.09916 A46 1.82712 0.00653 0.00000 0.02413 0.02330 1.85042 A47 2.29855 -0.00082 0.00000 -0.01871 -0.01845 2.28010 A48 2.15732 -0.00557 0.00000 -0.00493 -0.00467 2.15265 A49 1.81768 0.00934 0.00000 0.02414 0.02326 1.84094 D1 -0.75998 0.00414 0.00000 0.08627 0.08614 -0.67384 D2 2.80157 0.00345 0.00000 0.00857 0.00786 2.80944 D3 0.83837 0.00992 0.00000 0.03115 0.03047 0.86884 D4 2.31859 0.00593 0.00000 0.11474 0.11497 2.43356 D5 -0.40304 0.00523 0.00000 0.03705 0.03670 -0.36634 D6 -2.36625 0.01171 0.00000 0.05962 0.05930 -2.30695 D7 0.36229 -0.00819 0.00000 -0.06948 -0.06968 0.29261 D8 -2.85587 -0.00151 0.00000 -0.00771 -0.00795 -2.86382 D9 -2.71391 -0.01025 0.00000 -0.09984 -0.10003 -2.81394 D10 0.35112 -0.00357 0.00000 -0.03807 -0.03830 0.31282 D11 2.47838 0.00025 0.00000 -0.04884 -0.04922 2.42916 D12 -1.76396 -0.00079 0.00000 -0.06279 -0.06319 -1.82715 D13 0.25130 0.00132 0.00000 -0.05546 -0.05599 0.19532 D14 -1.07867 0.00134 0.00000 0.03032 0.03012 -1.04855 D15 0.96217 0.00031 0.00000 0.01636 0.01615 0.97833 D16 2.97744 0.00242 0.00000 0.02369 0.02336 3.00079 D17 0.85360 -0.00302 0.00000 0.00606 0.00635 0.85996 D18 2.89445 -0.00405 0.00000 -0.00790 -0.00761 2.88684 D19 -1.37347 -0.00194 0.00000 -0.00057 -0.00041 -1.37388 D20 -1.20113 0.00189 0.00000 0.00889 0.00800 -1.19313 D21 0.95166 0.00261 0.00000 0.00690 0.00767 0.95933 D22 -3.12875 0.00057 0.00000 -0.00039 -0.00049 -3.12923 D23 0.88236 0.00148 0.00000 0.02557 0.02504 0.90740 D24 3.03515 0.00220 0.00000 0.02357 0.02471 3.05986 D25 -1.04526 0.00016 0.00000 0.01628 0.01656 -1.02870 D26 2.96307 0.00179 0.00000 0.01237 0.01155 2.97462 D27 -1.16733 0.00251 0.00000 0.01037 0.01122 -1.15611 D28 1.03545 0.00047 0.00000 0.00309 0.00307 1.03851 D29 0.45338 0.00891 0.00000 0.03659 0.03687 0.49024 D30 -2.61234 0.00237 0.00000 -0.02408 -0.02420 -2.63654 D31 2.84100 0.00680 0.00000 0.02652 0.02680 2.86780 D32 -0.22472 0.00025 0.00000 -0.03415 -0.03426 -0.25899 D33 -1.43284 0.00297 0.00000 -0.00458 -0.00443 -1.43726 D34 1.78463 -0.00358 0.00000 -0.06525 -0.06549 1.71914 D35 -0.92795 -0.00235 0.00000 -0.00668 -0.00657 -0.93452 D36 3.09890 -0.00175 0.00000 0.00059 0.00042 3.09932 D37 1.08933 -0.00298 0.00000 -0.00468 -0.00483 1.08450 D38 2.94149 -0.00120 0.00000 0.00528 0.00558 2.94707 D39 0.68515 -0.00060 0.00000 0.01255 0.01258 0.69773 D40 -1.32441 -0.00183 0.00000 0.00727 0.00732 -1.31709 D41 0.92319 0.00077 0.00000 0.03206 0.03234 0.95553 D42 -1.33314 0.00136 0.00000 0.03933 0.03934 -1.29380 D43 2.94048 0.00014 0.00000 0.03406 0.03408 2.97456 D44 -1.40617 -0.00189 0.00000 -0.01487 -0.01401 -1.42018 D45 0.73142 0.00286 0.00000 0.00807 0.00861 0.74003 D46 2.75048 -0.00456 0.00000 0.00320 0.00342 2.75390 D47 2.85560 -0.00334 0.00000 -0.03042 -0.02997 2.82564 D48 -1.28999 0.00141 0.00000 -0.00748 -0.00735 -1.29734 D49 0.72907 -0.00600 0.00000 -0.01235 -0.01254 0.71654 D50 0.74411 -0.00250 0.00000 -0.02583 -0.02530 0.71880 D51 2.88170 0.00225 0.00000 -0.00289 -0.00269 2.87901 D52 -1.38243 -0.00516 0.00000 -0.00776 -0.00787 -1.39030 D53 0.55015 -0.00228 0.00000 0.02179 0.02161 0.57176 D54 2.84210 -0.00552 0.00000 0.00547 0.00540 2.84750 D55 -1.37074 -0.00792 0.00000 -0.00081 -0.00084 -1.37158 D56 -1.66108 0.00011 0.00000 0.01949 0.01931 -1.64177 D57 0.63087 -0.00313 0.00000 0.00317 0.00309 0.63396 D58 2.70122 -0.00553 0.00000 -0.00311 -0.00315 2.69807 D59 2.54969 0.00377 0.00000 0.03187 0.03173 2.58142 D60 -1.44155 0.00053 0.00000 0.01555 0.01551 -1.42603 D61 0.62880 -0.00188 0.00000 0.00927 0.00927 0.63807 D62 0.30791 -0.00417 0.00000 -0.02396 -0.02356 0.28435 D63 -1.60936 0.00257 0.00000 0.05188 0.05300 -1.55636 D64 2.18764 0.00209 0.00000 -0.02658 -0.02684 2.16080 D65 2.35297 -0.00693 0.00000 -0.03957 -0.03893 2.31404 D66 0.43570 -0.00019 0.00000 0.03627 0.03763 0.47333 D67 -2.05048 -0.00067 0.00000 -0.04219 -0.04221 -2.09269 D68 -1.69712 -0.01008 0.00000 -0.03455 -0.03387 -1.73099 D69 2.66879 -0.00334 0.00000 0.04129 0.04269 2.71148 D70 0.18261 -0.00382 0.00000 -0.03717 -0.03715 0.14546 D71 -2.52495 0.00963 0.00000 0.03952 0.03952 -2.48544 D72 0.63804 0.00202 0.00000 0.01339 0.01316 0.65120 D73 1.74209 0.01037 0.00000 0.08979 0.09021 1.83230 D74 -1.37809 0.00275 0.00000 0.06365 0.06385 -1.31424 D75 -0.48145 0.01039 0.00000 0.07180 0.07168 -0.40977 D76 2.68155 0.00277 0.00000 0.04566 0.04532 2.72687 D77 2.06204 -0.00728 0.00000 -0.05918 -0.05892 2.00312 D78 -1.10707 -0.00082 0.00000 -0.03777 -0.03800 -1.14506 D79 0.17036 -0.00497 0.00000 -0.01460 -0.01386 0.15650 D80 -2.99874 0.00149 0.00000 0.00681 0.00706 -2.99168 D81 -2.29192 -0.00862 0.00000 -0.10769 -0.10656 -2.39848 D82 0.82216 -0.00216 0.00000 -0.08628 -0.08563 0.73652 D83 -0.46922 0.00821 0.00000 0.05339 0.05351 -0.41572 D84 2.69607 0.00252 0.00000 0.03460 0.03540 2.73147 D85 0.56956 -0.00726 0.00000 -0.06839 -0.06932 0.50025 D86 -2.59122 -0.00037 0.00000 -0.04522 -0.04563 -2.63685 Item Value Threshold Converged? Maximum Force 0.034358 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.152407 0.001800 NO RMS Displacement 0.035078 0.001200 NO Predicted change in Energy=-1.295098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615500 -2.468876 0.661827 2 6 0 0.309395 -2.116556 -0.668575 3 6 0 -0.688049 -0.573272 1.410970 4 6 0 0.269202 -1.597565 1.687862 5 1 0 1.085494 -3.425468 0.861906 6 1 0 0.702150 -1.699538 2.675962 7 6 0 -0.977654 -1.429194 -0.990833 8 1 0 -0.847313 -0.640454 -1.728948 9 1 0 -1.622611 -2.184738 -1.450640 10 6 0 -1.661268 -0.968779 0.312143 11 1 0 -2.426151 -0.225169 0.109468 12 1 0 -2.146858 -1.835140 0.767151 13 1 0 -1.144382 -0.072016 2.256970 14 1 0 0.831203 -2.610375 -1.480428 15 6 0 0.477750 0.808300 0.559303 16 1 0 0.924669 1.301634 1.418248 17 6 0 1.384989 0.233555 -0.334067 18 1 0 2.352985 -0.101202 0.002605 19 6 0 1.189613 0.871768 -1.624700 20 6 0 -0.422764 1.671408 -0.258899 21 8 0 0.289511 1.986033 -1.410423 22 8 0 -1.549645 2.060308 -0.046320 23 8 0 1.623255 0.641926 -2.730582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409893 0.000000 3 C 2.419457 2.775091 0.000000 4 C 1.389910 2.413246 1.429047 0.000000 5 H 1.084432 2.158229 3.403226 2.165586 0.000000 6 H 2.157806 3.393241 2.191194 1.083598 2.533098 7 C 2.519993 1.494260 2.566151 2.959460 3.416772 8 H 3.346454 2.154354 3.144672 3.719846 4.266681 9 H 3.090695 2.085408 3.414534 3.711324 3.771090 10 C 2.748863 2.482481 1.520199 2.452487 3.725891 11 H 3.819813 3.415540 2.199110 3.411705 4.810377 12 H 2.836078 2.858965 2.033455 2.596439 3.603640 13 H 3.374404 3.853884 1.084072 2.156247 4.261946 14 H 2.157732 1.084088 3.849429 3.373379 2.493105 15 C 3.281672 3.176604 1.998291 2.665582 4.287857 16 H 3.858044 4.051841 2.473093 2.984575 4.762444 17 C 2.981116 2.606111 2.827298 2.947232 3.861152 18 H 3.009868 2.947608 3.384410 3.069421 3.660010 19 C 4.088731 3.258687 3.850851 4.232946 4.965913 20 C 4.366656 3.879763 2.810237 3.867154 5.432236 21 O 4.924094 4.169169 3.932674 4.737294 5.922956 22 O 5.069796 4.614046 3.130781 4.437976 6.153257 23 O 4.711805 3.686099 4.896048 5.135312 5.453334 6 7 8 9 10 6 H 0.000000 7 C 4.042303 0.000000 8 H 4.788081 1.088078 0.000000 9 H 4.761174 1.094641 1.750244 0.000000 10 C 3.421607 1.541770 2.221794 2.141834 0.000000 11 H 4.306614 2.181395 2.458651 2.630499 1.085854 12 H 3.432025 2.149962 3.057221 2.305569 1.092433 13 H 2.496810 3.523911 4.037191 4.294027 2.203113 14 H 4.256978 2.215142 2.599955 2.490634 3.481459 15 C 3.289354 3.086666 3.015091 4.172490 2.791863 16 H 3.261655 4.108519 4.100788 5.184009 3.614598 17 C 3.641894 2.962796 2.773582 4.017528 3.338095 18 H 3.525162 3.720704 3.678447 4.717882 4.118584 19 C 5.034375 3.223858 2.539045 4.157058 3.907237 20 C 4.608917 3.233785 2.772362 4.210670 2.971627 21 O 5.518355 3.666816 2.879628 4.588372 3.937472 22 O 5.159248 3.660041 3.258622 4.471896 3.052265 23 O 5.963355 3.752465 2.958289 4.490426 4.758218 11 12 13 14 15 11 H 0.000000 12 H 1.761408 0.000000 13 H 2.505624 2.516570 0.000000 14 H 4.339048 3.810701 4.930957 0.000000 15 C 3.114973 3.730891 2.507657 3.996595 0.000000 16 H 3.907944 4.438193 2.621324 4.869792 1.086692 17 C 3.864188 4.238646 3.633808 3.115888 1.396971 18 H 4.781938 4.882587 4.161080 3.288033 2.157223 19 C 4.157447 4.917351 4.626621 3.503512 2.297966 20 C 2.783210 4.039945 3.144814 4.625822 1.491756 21 O 3.817630 5.027830 4.443127 4.628746 2.302674 22 O 2.452741 4.024042 3.164837 5.435106 2.458584 23 O 5.021497 5.708217 5.748495 3.573191 3.487579 16 17 18 19 20 16 H 0.000000 17 C 2.103164 0.000000 18 H 2.451954 1.078159 0.000000 19 C 3.084560 1.453005 2.224462 0.000000 20 C 2.182918 2.311070 3.303833 2.259335 0.000000 21 O 2.978792 2.330192 3.257472 1.448338 1.390083 22 O 2.973680 3.468704 4.461507 3.377491 1.210906 23 O 4.258641 2.442708 2.924903 1.209896 3.369754 21 22 23 21 O 0.000000 22 O 2.291023 0.000000 23 O 2.308315 4.391396 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 2.380578 -1.050496 -0.382994 2 6 0 1.435254 -1.400127 0.602866 3 6 0 1.427239 1.172551 -0.437512 4 6 0 2.260376 0.173890 -1.029739 5 1 0 3.200363 -1.727997 -0.594983 6 1 0 2.794595 0.372540 -1.951332 7 6 0 0.914425 -0.368045 1.549626 8 1 0 -0.154184 -0.474622 1.724636 9 1 0 1.408706 -0.553576 2.508534 10 6 0 1.340103 1.035384 1.073976 11 1 0 0.746386 1.806862 1.555017 12 1 0 2.384028 1.189320 1.356704 13 1 0 1.537762 2.191378 -0.791048 14 1 0 1.325425 -2.440940 0.885519 15 6 0 -0.371475 0.592732 -1.086825 16 1 0 -0.402457 1.002837 -2.092685 17 6 0 -0.523435 -0.793577 -1.005689 18 1 0 -0.233033 -1.428789 -1.827029 19 6 0 -1.704075 -1.056297 -0.200524 20 6 0 -1.367458 1.177065 -0.142417 21 8 0 -2.361349 0.217131 0.009364 22 8 0 -1.384395 2.247702 0.423042 23 8 0 -2.173854 -2.069270 0.265352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505920 0.8156858 0.6479115 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.8990460281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001210 -0.004214 -0.003549 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.636767714 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003596194 0.000020320 -0.002922641 2 6 0.009096140 0.010218473 0.011055091 3 6 0.025955437 0.012066765 -0.014199565 4 6 -0.022135497 -0.010292673 0.003531012 5 1 0.017374638 0.005815909 0.000858636 6 1 -0.000066003 -0.001769821 0.002724285 7 6 -0.004238549 -0.001393220 0.007430129 8 1 -0.002232996 0.001819151 -0.003590296 9 1 -0.003208167 -0.000229846 -0.004370529 10 6 -0.002927911 -0.004621739 0.002340327 11 1 -0.000197092 0.004743764 0.001862753 12 1 -0.007983174 -0.003600094 -0.004757347 13 1 0.003226082 0.005476592 0.001647540 14 1 0.001068458 -0.001727462 -0.001754013 15 6 -0.014997787 -0.010598739 0.027664674 16 1 -0.009151654 -0.002584793 0.009872833 17 6 0.007914559 -0.010145124 -0.014276549 18 1 0.002716201 -0.007448558 -0.007088133 19 6 0.013403764 0.006300249 -0.015932423 20 6 -0.007583317 0.020783112 -0.000990690 21 8 -0.015791721 -0.018950293 -0.011201951 22 8 0.017275469 -0.000100536 -0.001583816 23 8 -0.003920686 0.006218561 0.013680672 ------------------------------------------------------------------- Cartesian Forces: Max 0.027664674 RMS 0.009822124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022239020 RMS 0.004558441 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 --- -0.03657 0.00020 0.00556 0.00687 0.00895 Eigenvalues --- 0.01171 0.01334 0.01421 0.01611 0.01972 Eigenvalues --- 0.02400 0.02561 0.02778 0.03118 0.03259 Eigenvalues --- 0.03760 0.03893 0.04117 0.04335 0.04545 Eigenvalues --- 0.04666 0.05031 0.05080 0.05356 0.06434 Eigenvalues --- 0.07118 0.07674 0.07897 0.08482 0.08920 Eigenvalues --- 0.09232 0.10111 0.10849 0.11184 0.11548 Eigenvalues --- 0.12348 0.15129 0.16827 0.18083 0.20535 Eigenvalues --- 0.22230 0.23196 0.25869 0.26469 0.27192 Eigenvalues --- 0.30113 0.31762 0.37509 0.38482 0.38712 Eigenvalues --- 0.38874 0.39288 0.39417 0.39463 0.39573 Eigenvalues --- 0.39700 0.39900 0.39973 0.41183 0.42899 Eigenvalues --- 0.55509 0.60170 0.62116 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D35 1 0.63863 0.49932 -0.13471 0.13230 0.12919 D30 D13 D67 D4 D73 1 -0.12782 -0.12753 -0.12624 0.12432 0.11409 RFO step: Lambda0=5.445912175D-03 Lambda=-2.92703873D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05525837 RMS(Int)= 0.00388317 Iteration 2 RMS(Cart)= 0.00381898 RMS(Int)= 0.00108947 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00108938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 0.00088 0.00000 -0.03846 -0.03926 2.62505 R2 2.62655 0.00191 0.00000 0.02054 0.02109 2.64764 R3 2.04928 0.00256 0.00000 0.00473 0.00473 2.05401 R4 2.82374 0.01016 0.00000 0.02620 0.02599 2.84973 R5 2.04863 0.00261 0.00000 0.00602 0.00602 2.05465 R6 4.92484 -0.01036 0.00000 0.12133 0.12103 5.04586 R7 2.70051 -0.00092 0.00000 -0.05128 -0.05003 2.65048 R8 2.87276 0.00693 0.00000 0.00471 0.00422 2.87698 R9 2.04860 0.00246 0.00000 0.00605 0.00605 2.05465 R10 3.77622 -0.01355 0.00000 0.12859 0.12917 3.90539 R11 2.04770 0.00262 0.00000 0.00632 0.00632 2.05403 R12 2.05617 0.00349 0.00000 0.00950 0.00950 2.06567 R13 2.06857 0.00388 0.00000 0.00848 0.00848 2.07705 R14 2.91352 -0.00053 0.00000 -0.00225 -0.00285 2.91067 R15 2.05197 0.00304 0.00000 0.00792 0.00792 2.05989 R16 2.06440 0.00442 0.00000 0.01199 0.01199 2.07639 R17 2.05355 0.00287 0.00000 0.00254 0.00254 2.05609 R18 2.63989 0.02224 0.00000 0.02540 0.02579 2.66568 R19 2.81901 0.01074 0.00000 0.03055 0.03035 2.84936 R20 2.03742 0.00254 0.00000 0.00486 0.00486 2.04229 R21 2.74578 0.00667 0.00000 0.01086 0.01120 2.75698 R22 2.73696 -0.00238 0.00000 -0.04158 -0.04164 2.69533 R23 2.28637 -0.01509 0.00000 -0.01276 -0.01276 2.27361 R24 2.62688 -0.00042 0.00000 -0.01152 -0.01187 2.61500 R25 2.28828 -0.01639 0.00000 -0.01755 -0.01755 2.27073 A1 2.07811 -0.00214 0.00000 0.00210 -0.00073 2.07738 A2 2.08131 0.00305 0.00000 0.01695 0.01685 2.09817 A3 2.12324 -0.00085 0.00000 -0.01654 -0.01662 2.10661 A4 2.10071 -0.00014 0.00000 0.02247 0.02168 2.12239 A5 2.08097 0.00085 0.00000 0.00841 0.00857 2.08954 A6 1.58542 0.00003 0.00000 -0.02335 -0.02455 1.56086 A7 2.05174 -0.00049 0.00000 -0.01334 -0.01426 2.03749 A8 1.53915 0.00348 0.00000 0.00058 0.00140 1.54054 A9 1.88414 -0.00418 0.00000 -0.02598 -0.02557 1.85857 A10 1.96320 0.00011 0.00000 0.03257 0.03234 1.99554 A11 2.05125 0.00003 0.00000 0.00873 0.00628 2.05753 A12 1.75925 0.00040 0.00000 -0.01987 -0.02020 1.73905 A13 1.99862 -0.00081 0.00000 0.01752 0.01658 2.01520 A14 1.81862 0.00353 0.00000 0.00954 0.00973 1.82835 A15 1.83226 -0.00281 0.00000 -0.06616 -0.06588 1.76638 A16 2.06370 0.00307 0.00000 0.01557 0.01401 2.07772 A17 2.11134 -0.00203 0.00000 -0.01560 -0.01772 2.09362 A18 2.10804 -0.00097 0.00000 0.00155 -0.00069 2.10735 A19 1.95689 -0.00213 0.00000 -0.01138 -0.01148 1.94541 A20 1.85519 0.00341 0.00000 0.01558 0.01543 1.87062 A21 1.91454 0.00165 0.00000 0.02031 0.02018 1.93472 A22 1.86081 -0.00152 0.00000 -0.02138 -0.02129 1.83952 A23 1.99318 -0.00056 0.00000 -0.01106 -0.01094 1.98224 A24 1.87535 -0.00057 0.00000 0.00947 0.00898 1.88433 A25 1.98745 -0.00305 0.00000 -0.02215 -0.02281 1.96464 A26 1.99073 -0.00148 0.00000 -0.01618 -0.01575 1.97499 A27 1.76179 0.00565 0.00000 0.04357 0.04368 1.80547 A28 1.93809 0.00243 0.00000 0.01588 0.01550 1.95359 A29 1.88837 -0.00181 0.00000 -0.00528 -0.00463 1.88374 A30 1.88360 -0.00155 0.00000 -0.01327 -0.01322 1.87038 A31 1.78946 -0.00474 0.00000 -0.08472 -0.08501 1.70445 A32 1.94656 0.00115 0.00000 0.01577 0.01494 1.96150 A33 1.85627 0.00634 0.00000 -0.02885 -0.02732 1.82895 A34 2.00994 0.00485 0.00000 0.07704 0.07789 2.08783 A35 2.00329 0.00053 0.00000 0.03041 0.02787 2.03116 A36 1.85388 -0.00740 0.00000 -0.01766 -0.01994 1.83394 A37 1.75693 -0.00320 0.00000 -0.02834 -0.02850 1.72843 A38 1.70181 -0.00328 0.00000 -0.05154 -0.05036 1.65145 A39 1.79936 0.00480 0.00000 -0.00786 -0.00793 1.79143 A40 2.10729 0.00301 0.00000 0.05179 0.05051 2.15780 A41 1.87549 0.00042 0.00000 0.01996 0.01857 1.89406 A42 2.13468 -0.00223 0.00000 -0.01695 -0.01900 2.11568 A43 1.86510 0.00130 0.00000 0.01020 0.00683 1.87193 A44 2.31891 0.00152 0.00000 -0.00280 -0.00140 2.31751 A45 2.09916 -0.00279 0.00000 -0.00721 -0.00576 2.09340 A46 1.85042 0.00445 0.00000 0.02999 0.02596 1.87638 A47 2.28010 -0.00065 0.00000 -0.01222 -0.01075 2.26934 A48 2.15265 -0.00382 0.00000 -0.01798 -0.01635 2.13631 A49 1.84094 0.00629 0.00000 0.04810 0.04372 1.88466 D1 -0.67384 0.00327 0.00000 0.11972 0.11937 -0.55447 D2 2.80944 0.00265 0.00000 0.06410 0.06299 2.87242 D3 0.86884 0.00733 0.00000 0.10667 0.10584 0.97468 D4 2.43356 0.00536 0.00000 0.20133 0.20182 2.63538 D5 -0.36634 0.00473 0.00000 0.14571 0.14543 -0.22091 D6 -2.30695 0.00941 0.00000 0.18828 0.18829 -2.11865 D7 0.29261 -0.00691 0.00000 -0.10866 -0.10905 0.18356 D8 -2.86382 -0.00112 0.00000 0.00774 0.00677 -2.85704 D9 -2.81394 -0.00912 0.00000 -0.19299 -0.19259 -3.00653 D10 0.31282 -0.00334 0.00000 -0.07660 -0.07677 0.23605 D11 2.42916 -0.00007 0.00000 -0.05187 -0.05240 2.37676 D12 -1.82715 -0.00099 0.00000 -0.07422 -0.07486 -1.90201 D13 0.19532 0.00101 0.00000 -0.04458 -0.04493 0.15039 D14 -1.04855 0.00080 0.00000 0.00684 0.00650 -1.04206 D15 0.97833 -0.00012 0.00000 -0.01551 -0.01597 0.96236 D16 3.00079 0.00187 0.00000 0.01414 0.01396 3.01475 D17 0.85996 -0.00215 0.00000 -0.02441 -0.02370 0.83626 D18 2.88684 -0.00306 0.00000 -0.04675 -0.04616 2.84068 D19 -1.37388 -0.00107 0.00000 -0.01711 -0.01623 -1.39011 D20 -1.19313 0.00109 0.00000 0.00747 0.00788 -1.18525 D21 0.95933 0.00235 0.00000 0.03808 0.03943 0.99876 D22 -3.12923 0.00028 0.00000 -0.00245 -0.00076 -3.13000 D23 0.90740 0.00094 0.00000 0.03060 0.03041 0.93781 D24 3.05986 0.00220 0.00000 0.06122 0.06196 3.12182 D25 -1.02870 0.00013 0.00000 0.02069 0.02176 -1.00694 D26 2.97462 0.00107 0.00000 0.01304 0.01253 2.98714 D27 -1.15611 0.00232 0.00000 0.04366 0.04408 -1.11203 D28 1.03851 0.00025 0.00000 0.00312 0.00388 1.04239 D29 0.49024 0.00716 0.00000 0.05043 0.05048 0.54072 D30 -2.63654 0.00139 0.00000 -0.06558 -0.06614 -2.70268 D31 2.86780 0.00602 0.00000 0.12714 0.12756 2.99536 D32 -0.25899 0.00025 0.00000 0.01112 0.01095 -0.24804 D33 -1.43726 0.00289 0.00000 0.03810 0.03850 -1.39876 D34 1.71914 -0.00287 0.00000 -0.07792 -0.07812 1.64102 D35 -0.93452 -0.00186 0.00000 0.03129 0.03121 -0.90331 D36 3.09932 -0.00112 0.00000 0.04413 0.04397 -3.13990 D37 1.08450 -0.00198 0.00000 0.04107 0.04095 1.12545 D38 2.94707 -0.00112 0.00000 -0.03866 -0.03898 2.90809 D39 0.69773 -0.00039 0.00000 -0.02583 -0.02623 0.67150 D40 -1.31709 -0.00125 0.00000 -0.02888 -0.02924 -1.34633 D41 0.95553 0.00048 0.00000 0.02644 0.02630 0.98184 D42 -1.29380 0.00122 0.00000 0.03927 0.03905 -1.25475 D43 2.97456 0.00035 0.00000 0.03621 0.03604 3.01060 D44 -1.42018 -0.00093 0.00000 0.00005 0.00058 -1.41960 D45 0.74003 0.00255 0.00000 0.04800 0.04816 0.78819 D46 2.75390 -0.00203 0.00000 0.01843 0.01629 2.77020 D47 2.82564 -0.00240 0.00000 -0.03105 -0.03007 2.79557 D48 -1.29734 0.00108 0.00000 0.01690 0.01751 -1.27983 D49 0.71654 -0.00350 0.00000 -0.01267 -0.01436 0.70217 D50 0.71880 -0.00184 0.00000 -0.02527 -0.02389 0.69491 D51 2.87901 0.00164 0.00000 0.02269 0.02369 2.90270 D52 -1.39030 -0.00294 0.00000 -0.00688 -0.00818 -1.39848 D53 0.57176 -0.00197 0.00000 -0.03162 -0.03196 0.53981 D54 2.84750 -0.00454 0.00000 -0.05946 -0.05993 2.78757 D55 -1.37158 -0.00613 0.00000 -0.06966 -0.06996 -1.44154 D56 -1.64177 -0.00002 0.00000 -0.02447 -0.02452 -1.66629 D57 0.63396 -0.00260 0.00000 -0.05231 -0.05249 0.58147 D58 2.69807 -0.00419 0.00000 -0.06251 -0.06252 2.63555 D59 2.58142 0.00260 0.00000 0.00238 0.00239 2.58381 D60 -1.42603 0.00003 0.00000 -0.02546 -0.02558 -1.45161 D61 0.63807 -0.00157 0.00000 -0.03566 -0.03561 0.60247 D62 0.28435 -0.00297 0.00000 -0.05276 -0.05214 0.23221 D63 -1.55636 0.00208 0.00000 0.01033 0.01262 -1.54374 D64 2.16080 0.00114 0.00000 -0.06643 -0.06675 2.09405 D65 2.31404 -0.00501 0.00000 -0.09920 -0.09953 2.21451 D66 0.47333 0.00004 0.00000 -0.03611 -0.03477 0.43856 D67 -2.09269 -0.00090 0.00000 -0.11287 -0.11414 -2.20683 D68 -1.73099 -0.00684 0.00000 -0.01632 -0.01574 -1.74673 D69 2.71148 -0.00179 0.00000 0.04678 0.04902 2.76051 D70 0.14546 -0.00273 0.00000 -0.02998 -0.03035 0.11511 D71 -2.48544 0.00723 0.00000 0.12912 0.12862 -2.35682 D72 0.65120 0.00181 0.00000 0.08265 0.08184 0.73304 D73 1.83230 0.00877 0.00000 0.23439 0.23450 2.06680 D74 -1.31424 0.00335 0.00000 0.18792 0.18772 -1.12652 D75 -0.40977 0.00802 0.00000 0.12428 0.12334 -0.28643 D76 2.72687 0.00260 0.00000 0.07781 0.07657 2.80343 D77 2.00312 -0.00532 0.00000 -0.09750 -0.09740 1.90572 D78 -1.14506 -0.00081 0.00000 -0.06073 -0.06144 -1.20651 D79 0.15650 -0.00382 0.00000 -0.06987 -0.06891 0.08760 D80 -2.99168 0.00069 0.00000 -0.03309 -0.03295 -3.02463 D81 -2.39848 -0.00691 0.00000 -0.17609 -0.17356 -2.57204 D82 0.73652 -0.00240 0.00000 -0.13932 -0.13760 0.59892 D83 -0.41572 0.00709 0.00000 0.14102 0.14157 -0.27415 D84 2.73147 0.00325 0.00000 0.10980 0.11111 2.84257 D85 0.50025 -0.00693 0.00000 -0.15183 -0.15445 0.34580 D86 -2.63685 -0.00202 0.00000 -0.10963 -0.11203 -2.74888 Item Value Threshold Converged? Maximum Force 0.022239 0.000450 NO RMS Force 0.004558 0.000300 NO Maximum Displacement 0.358621 0.001800 NO RMS Displacement 0.055394 0.001200 NO Predicted change in Energy=-1.930249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643918 -2.456965 0.663200 2 6 0 0.298855 -2.147765 -0.646369 3 6 0 -0.727488 -0.614306 1.412958 4 6 0 0.215292 -1.613321 1.696420 5 1 0 1.275269 -3.316211 0.874209 6 1 0 0.680723 -1.676018 2.676671 7 6 0 -0.995930 -1.449754 -0.978665 8 1 0 -0.845343 -0.657656 -1.716760 9 1 0 -1.645437 -2.187431 -1.470652 10 6 0 -1.705359 -0.971518 0.302119 11 1 0 -2.427868 -0.181614 0.096610 12 1 0 -2.263876 -1.821913 0.717088 13 1 0 -1.150761 -0.062596 2.248789 14 1 0 0.819032 -2.631592 -1.469469 15 6 0 0.517244 0.810091 0.580638 16 1 0 0.891489 1.236030 1.509259 17 6 0 1.423535 0.255422 -0.347166 18 1 0 2.393752 -0.135693 -0.075704 19 6 0 1.195945 0.878470 -1.646586 20 6 0 -0.395291 1.687207 -0.238792 21 8 0 0.218947 1.900775 -1.460267 22 8 0 -1.487562 2.117970 0.016711 23 8 0 1.639936 0.664977 -2.744242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389116 0.000000 3 C 2.416254 2.765086 0.000000 4 C 1.401071 2.404428 1.402574 0.000000 5 H 1.086937 2.151931 3.406108 2.167814 0.000000 6 H 2.159930 3.378012 2.169622 1.086945 2.508502 7 C 2.529683 1.508014 2.547527 2.941070 3.474931 8 H 3.334610 2.162256 3.132236 3.699735 4.275281 9 H 3.141198 2.112176 3.410654 3.717830 3.911910 10 C 2.802863 2.509992 1.522431 2.458635 3.835233 11 H 3.864468 3.442787 2.193464 3.405212 4.913611 12 H 2.976821 2.921093 2.074376 2.673738 3.844887 13 H 3.386439 3.851137 1.087271 2.139149 4.284985 14 H 2.146960 1.087275 3.843117 3.379976 2.483885 15 C 3.270553 3.209696 2.066644 2.684971 4.205610 16 H 3.796752 4.055616 2.460509 2.934463 4.612318 17 C 2.997613 2.670156 2.912278 3.021307 3.777605 18 H 2.999366 2.960183 3.491034 3.173247 3.502718 19 C 4.094505 3.311088 3.910087 4.283269 4.894492 20 C 4.366659 3.918542 2.852296 3.874447 5.391079 21 O 4.866170 4.130313 3.934055 4.723722 5.812274 22 O 5.088338 4.671986 3.161100 4.432117 6.156205 23 O 4.727498 3.756472 4.952128 5.190350 5.392219 6 7 8 9 10 6 H 0.000000 7 C 4.027883 0.000000 8 H 4.761111 1.093106 0.000000 9 H 4.782557 1.099126 1.743827 0.000000 10 C 3.439216 1.540263 2.216756 2.150524 0.000000 11 H 4.307354 2.194275 2.453428 2.663046 1.090046 12 H 3.540044 2.149830 3.048171 2.302668 1.098778 13 H 2.478013 3.516340 4.021561 4.312062 2.218838 14 H 4.257080 2.220746 2.593785 2.504174 3.502417 15 C 3.255890 3.134967 3.047779 4.227306 2.862109 16 H 3.144408 4.118927 4.124298 5.199611 3.615809 17 C 3.664126 3.026587 2.803089 4.080238 3.423000 18 H 3.589239 3.745936 3.668412 4.740312 4.200484 19 C 5.047912 3.266659 2.555673 4.183797 3.954424 20 C 4.579194 3.278522 2.808081 4.253606 3.012919 21 O 5.488254 3.596375 2.782817 4.493268 3.880595 22 O 5.115779 3.736460 3.334886 4.557812 3.110278 23 O 5.982194 3.812760 2.996947 4.533425 4.811386 11 12 13 14 15 11 H 0.000000 12 H 1.761382 0.000000 13 H 2.505403 2.584633 0.000000 14 H 4.358595 3.865351 4.930038 0.000000 15 C 3.145066 3.831539 2.515263 4.017362 0.000000 16 H 3.876006 4.464849 2.530636 4.882272 1.088036 17 C 3.901441 4.364053 3.669757 3.155921 1.410618 18 H 4.824916 5.016508 4.239361 3.263715 2.201494 19 C 4.158669 4.984915 4.643983 3.534681 2.329342 20 C 2.781430 4.088916 3.133784 4.652008 1.507819 21 O 3.710234 4.976312 4.414524 4.571929 2.333209 22 O 2.485688 4.076256 3.138547 5.485202 2.459229 23 O 5.033308 5.779721 5.766083 3.628539 3.512311 16 17 18 19 20 16 H 0.000000 17 C 2.165868 0.000000 18 H 2.578862 1.080732 0.000000 19 C 3.190596 1.458930 2.220572 0.000000 20 C 2.216990 2.317301 3.335914 2.273317 0.000000 21 O 3.116454 2.323190 3.285421 1.426305 1.383800 22 O 2.943706 3.475051 4.489113 3.391773 1.201621 23 O 4.356438 2.441421 2.886244 1.203145 3.385911 21 22 23 21 O 0.000000 22 O 2.267335 0.000000 23 O 2.279255 4.417612 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 2.344490 -1.098636 -0.418113 2 6 0 1.450571 -1.421246 0.595038 3 6 0 1.482259 1.158465 -0.399843 4 6 0 2.283338 0.175082 -0.998545 5 1 0 3.048960 -1.841556 -0.783113 6 1 0 2.775361 0.362374 -1.949484 7 6 0 0.935968 -0.379441 1.556252 8 1 0 -0.140143 -0.481857 1.718660 9 1 0 1.398948 -0.581495 2.532418 10 6 0 1.360291 1.033165 1.112512 11 1 0 0.732661 1.805395 1.557418 12 1 0 2.386112 1.205118 1.466680 13 1 0 1.554557 2.174394 -0.780395 14 1 0 1.311362 -2.461194 0.880163 15 6 0 -0.366600 0.588146 -1.126119 16 1 0 -0.287838 1.054970 -2.105759 17 6 0 -0.574795 -0.803827 -1.031743 18 1 0 -0.285758 -1.505812 -1.800936 19 6 0 -1.743329 -1.041729 -0.191262 20 6 0 -1.360547 1.199038 -0.170924 21 8 0 -2.305138 0.231220 0.122294 22 8 0 -1.376912 2.288891 0.334888 23 8 0 -2.238461 -2.043166 0.255422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322961 0.8084858 0.6413866 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.7595204281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001095 -0.001143 0.007058 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.656055329 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002499437 -0.001669487 -0.000591372 2 6 0.002159249 0.005222889 0.001132458 3 6 0.006242700 0.006327649 -0.004443975 4 6 -0.008432122 -0.008907125 0.005086436 5 1 0.009583097 0.006439032 -0.000781382 6 1 -0.000458049 -0.000837290 0.000786545 7 6 -0.000954292 -0.001582843 0.001370707 8 1 -0.001406677 0.000003855 -0.001041384 9 1 0.000213535 0.000255109 -0.001629182 10 6 -0.001516764 -0.003686096 0.003136541 11 1 0.001721277 0.002459112 0.000422184 12 1 -0.003248112 0.000659711 -0.002434322 13 1 0.002293573 0.003281955 -0.000728170 14 1 0.000208749 -0.000819863 0.000111779 15 6 0.003372479 -0.003467634 -0.000629077 16 1 -0.007023364 -0.004876566 0.004154726 17 6 0.001169887 0.003289923 0.002703662 18 1 -0.000765299 -0.005303943 -0.004004555 19 6 0.001529501 0.000837297 -0.000641683 20 6 0.004639010 0.004435361 0.000050676 21 8 -0.012249777 -0.010336398 -0.007099817 22 8 0.002236510 0.005701864 0.002942391 23 8 0.003184328 0.002573490 0.002126813 ------------------------------------------------------------------- Cartesian Forces: Max 0.012249777 RMS 0.004048943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006252243 RMS 0.001877503 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 --- -0.03456 0.00009 0.00546 0.00638 0.00866 Eigenvalues --- 0.01245 0.01315 0.01424 0.01579 0.01963 Eigenvalues --- 0.02329 0.02578 0.02761 0.03057 0.03209 Eigenvalues --- 0.03726 0.03857 0.04105 0.04293 0.04492 Eigenvalues --- 0.04646 0.05018 0.05045 0.05286 0.06409 Eigenvalues --- 0.07068 0.07651 0.07870 0.08446 0.08858 Eigenvalues --- 0.09032 0.10057 0.10554 0.11075 0.11390 Eigenvalues --- 0.12261 0.15031 0.16739 0.17874 0.20348 Eigenvalues --- 0.22040 0.23141 0.25798 0.26329 0.27118 Eigenvalues --- 0.30074 0.31599 0.37500 0.38482 0.38712 Eigenvalues --- 0.38863 0.39275 0.39416 0.39462 0.39569 Eigenvalues --- 0.39695 0.39899 0.39962 0.41083 0.42716 Eigenvalues --- 0.55257 0.60155 0.62105 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D35 D67 1 -0.65690 -0.48402 0.14010 -0.13146 0.13073 D30 D1 D13 D73 D4 1 0.12977 -0.12884 0.12639 -0.11351 -0.11264 RFO step: Lambda0=5.463673096D-04 Lambda=-1.67605573D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05700230 RMS(Int)= 0.00455234 Iteration 2 RMS(Cart)= 0.00434572 RMS(Int)= 0.00096752 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00096721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62505 0.00115 0.00000 -0.00072 -0.00035 2.62469 R2 2.64764 0.00115 0.00000 0.01308 0.01422 2.66186 R3 2.05401 0.00032 0.00000 0.00080 0.00080 2.05481 R4 2.84973 0.00209 0.00000 0.00945 0.00910 2.85883 R5 2.05465 0.00038 0.00000 0.00071 0.00071 2.05536 R6 5.04586 -0.00502 0.00000 -0.08495 -0.08529 4.96058 R7 2.65048 0.00273 0.00000 0.00329 0.00407 2.65455 R8 2.87698 0.00205 0.00000 0.00224 0.00223 2.87921 R9 2.05465 0.00021 0.00000 0.00017 0.00017 2.05481 R10 3.90539 -0.00398 0.00000 0.06555 0.06551 3.97091 R11 2.05403 0.00056 0.00000 0.00116 0.00116 2.05519 R12 2.06567 0.00051 0.00000 0.00342 0.00342 2.06909 R13 2.07705 0.00043 0.00000 -0.00008 -0.00008 2.07696 R14 2.91067 0.00133 0.00000 0.01095 0.01043 2.92110 R15 2.05989 0.00056 0.00000 0.00365 0.00365 2.06354 R16 2.07639 0.00022 0.00000 0.00094 0.00094 2.07733 R17 2.05609 -0.00078 0.00000 -0.00589 -0.00589 2.05019 R18 2.66568 0.00017 0.00000 -0.01469 -0.01530 2.65038 R19 2.84936 0.00275 0.00000 0.00028 -0.00004 2.84933 R20 2.04229 0.00023 0.00000 -0.00086 -0.00086 2.04143 R21 2.75698 0.00127 0.00000 0.00690 0.00725 2.76423 R22 2.69533 0.00042 0.00000 -0.01337 -0.01320 2.68213 R23 2.27361 -0.00122 0.00000 0.00330 0.00330 2.27691 R24 2.61500 -0.00045 0.00000 -0.01018 -0.01042 2.60459 R25 2.27073 0.00064 0.00000 0.01025 0.01025 2.28098 A1 2.07738 0.00002 0.00000 0.01409 0.01270 2.09009 A2 2.09817 0.00024 0.00000 -0.00616 -0.00726 2.09091 A3 2.10661 -0.00036 0.00000 -0.01172 -0.01267 2.09394 A4 2.12239 0.00049 0.00000 0.00201 0.00181 2.12420 A5 2.08954 -0.00023 0.00000 0.00033 0.00025 2.08979 A6 1.56086 -0.00053 0.00000 -0.02118 -0.02180 1.53907 A7 2.03749 -0.00003 0.00000 0.00302 0.00308 2.04057 A8 1.54054 0.00097 0.00000 0.03463 0.03522 1.57576 A9 1.85857 -0.00119 0.00000 -0.03219 -0.03241 1.82616 A10 1.99554 0.00032 0.00000 0.01620 0.01572 2.01126 A11 2.05753 -0.00011 0.00000 0.01512 0.01437 2.07190 A12 1.73905 -0.00002 0.00000 -0.01953 -0.01961 1.71945 A13 2.01520 0.00017 0.00000 0.01016 0.00921 2.02441 A14 1.82835 0.00056 0.00000 0.00055 0.00099 1.82934 A15 1.76638 -0.00110 0.00000 -0.04217 -0.04205 1.72434 A16 2.07772 -0.00049 0.00000 -0.01206 -0.01322 2.06449 A17 2.09362 0.00003 0.00000 0.00080 -0.00045 2.09317 A18 2.10735 0.00012 0.00000 0.00312 0.00185 2.10920 A19 1.94541 -0.00098 0.00000 -0.01218 -0.01209 1.93333 A20 1.87062 0.00117 0.00000 0.01338 0.01286 1.88349 A21 1.93472 0.00064 0.00000 0.01455 0.01438 1.94911 A22 1.83952 -0.00074 0.00000 -0.01231 -0.01213 1.82739 A23 1.98224 -0.00066 0.00000 -0.01995 -0.02014 1.96210 A24 1.88433 0.00069 0.00000 0.01835 0.01823 1.90256 A25 1.96464 -0.00099 0.00000 -0.00618 -0.00650 1.95814 A26 1.97499 -0.00067 0.00000 -0.01861 -0.01880 1.95619 A27 1.80547 0.00197 0.00000 0.02956 0.02966 1.83512 A28 1.95359 0.00029 0.00000 -0.00709 -0.00753 1.94607 A29 1.88374 0.00004 0.00000 0.01024 0.01034 1.89408 A30 1.87038 -0.00045 0.00000 -0.00314 -0.00295 1.86743 A31 1.70445 -0.00282 0.00000 -0.08536 -0.08491 1.61954 A32 1.96150 0.00108 0.00000 0.00356 0.00362 1.96513 A33 1.82895 0.00114 0.00000 -0.01477 -0.01351 1.81543 A34 2.08783 0.00194 0.00000 0.05919 0.05855 2.14638 A35 2.03116 -0.00025 0.00000 0.00837 0.00580 2.03695 A36 1.83394 -0.00104 0.00000 0.01315 0.01079 1.84473 A37 1.72843 0.00006 0.00000 0.00937 0.00891 1.73735 A38 1.65145 -0.00197 0.00000 -0.04698 -0.04717 1.60428 A39 1.79143 0.00001 0.00000 -0.02588 -0.02530 1.76613 A40 2.15780 0.00133 0.00000 0.04240 0.04235 2.20015 A41 1.89406 0.00044 0.00000 0.00134 0.00010 1.89417 A42 2.11568 -0.00070 0.00000 -0.00958 -0.01089 2.10478 A43 1.87193 0.00113 0.00000 0.00973 0.00631 1.87824 A44 2.31751 -0.00136 0.00000 -0.01581 -0.01412 2.30339 A45 2.09340 0.00021 0.00000 0.00602 0.00774 2.10114 A46 1.87638 0.00206 0.00000 0.01542 0.01097 1.88734 A47 2.26934 -0.00128 0.00000 -0.01871 -0.01651 2.25283 A48 2.13631 -0.00087 0.00000 0.00359 0.00583 2.14213 A49 1.88466 -0.00043 0.00000 0.02547 0.01967 1.90433 D1 -0.55447 0.00176 0.00000 0.05460 0.05507 -0.49940 D2 2.87242 0.00081 0.00000 0.03199 0.03242 2.90485 D3 0.97468 0.00255 0.00000 0.08216 0.08295 1.05763 D4 2.63538 0.00400 0.00000 0.14430 0.14449 2.77987 D5 -0.22091 0.00305 0.00000 0.12170 0.12184 -0.09907 D6 -2.11865 0.00480 0.00000 0.17187 0.17237 -1.94629 D7 0.18356 -0.00401 0.00000 -0.08765 -0.08748 0.09608 D8 -2.85704 -0.00014 0.00000 0.00336 0.00299 -2.85405 D9 -3.00653 -0.00625 0.00000 -0.17764 -0.17690 3.09976 D10 0.23605 -0.00238 0.00000 -0.08663 -0.08643 0.14962 D11 2.37676 -0.00040 0.00000 -0.01243 -0.01242 2.36434 D12 -1.90201 -0.00112 0.00000 -0.02580 -0.02590 -1.92791 D13 0.15039 0.00074 0.00000 0.01215 0.01247 0.16286 D14 -1.04206 0.00049 0.00000 0.00912 0.00919 -1.03287 D15 0.96236 -0.00023 0.00000 -0.00425 -0.00429 0.95807 D16 3.01475 0.00163 0.00000 0.03370 0.03408 3.04883 D17 0.83626 -0.00035 0.00000 -0.00880 -0.00849 0.82778 D18 2.84068 -0.00107 0.00000 -0.02216 -0.02196 2.81871 D19 -1.39011 0.00079 0.00000 0.01578 0.01640 -1.37371 D20 -1.18525 -0.00017 0.00000 -0.00532 -0.00463 -1.18988 D21 0.99876 0.00072 0.00000 0.02870 0.02922 1.02798 D22 -3.13000 -0.00065 0.00000 -0.00288 -0.00080 -3.13080 D23 0.93781 0.00031 0.00000 -0.00348 -0.00335 0.93445 D24 3.12182 0.00120 0.00000 0.03054 0.03050 -3.13087 D25 -1.00694 -0.00017 0.00000 -0.00104 0.00048 -1.00647 D26 2.98714 0.00045 0.00000 0.00685 0.00644 2.99359 D27 -1.11203 0.00134 0.00000 0.04087 0.04030 -1.07173 D28 1.04239 -0.00003 0.00000 0.00929 0.01027 1.05267 D29 0.54072 0.00376 0.00000 0.06106 0.06059 0.60131 D30 -2.70268 -0.00014 0.00000 -0.03083 -0.03089 -2.73357 D31 2.99536 0.00437 0.00000 0.12202 0.12182 3.11719 D32 -0.24804 0.00046 0.00000 0.03012 0.03034 -0.21770 D33 -1.39876 0.00302 0.00000 0.06540 0.06487 -1.33389 D34 1.64102 -0.00089 0.00000 -0.02649 -0.02661 1.61441 D35 -0.90331 -0.00077 0.00000 0.01266 0.01250 -0.89081 D36 -3.13990 0.00027 0.00000 0.04397 0.04390 -3.09599 D37 1.12545 -0.00004 0.00000 0.03902 0.03913 1.16459 D38 2.90809 -0.00124 0.00000 -0.04869 -0.04902 2.85907 D39 0.67150 -0.00020 0.00000 -0.01739 -0.01761 0.65389 D40 -1.34633 -0.00051 0.00000 -0.02233 -0.02239 -1.36872 D41 0.98184 -0.00035 0.00000 -0.00314 -0.00343 0.97841 D42 -1.25475 0.00070 0.00000 0.02817 0.02798 -1.22677 D43 3.01060 0.00038 0.00000 0.02322 0.02321 3.03381 D44 -1.41960 -0.00005 0.00000 0.00616 0.00565 -1.41395 D45 0.78819 0.00102 0.00000 0.02547 0.02543 0.81362 D46 2.77020 0.00094 0.00000 0.03429 0.03217 2.80236 D47 2.79557 -0.00058 0.00000 -0.00398 -0.00411 2.79146 D48 -1.27983 0.00050 0.00000 0.01532 0.01567 -1.26416 D49 0.70217 0.00042 0.00000 0.02414 0.02241 0.72459 D50 0.69491 -0.00052 0.00000 0.00236 0.00260 0.69751 D51 2.90270 0.00055 0.00000 0.02167 0.02239 2.92509 D52 -1.39848 0.00047 0.00000 0.03049 0.02913 -1.36936 D53 0.53981 -0.00134 0.00000 -0.04851 -0.04849 0.49131 D54 2.78757 -0.00286 0.00000 -0.08546 -0.08561 2.70196 D55 -1.44154 -0.00321 0.00000 -0.08699 -0.08715 -1.52869 D56 -1.66629 -0.00002 0.00000 -0.02818 -0.02802 -1.69431 D57 0.58147 -0.00154 0.00000 -0.06513 -0.06513 0.51634 D58 2.63555 -0.00189 0.00000 -0.06666 -0.06668 2.56887 D59 2.58381 0.00083 0.00000 -0.01332 -0.01300 2.57081 D60 -1.45161 -0.00069 0.00000 -0.05027 -0.05012 -1.50173 D61 0.60247 -0.00104 0.00000 -0.05179 -0.05166 0.55080 D62 0.23221 -0.00071 0.00000 -0.01533 -0.01539 0.21682 D63 -1.54374 0.00130 0.00000 0.02342 0.02462 -1.51912 D64 2.09405 -0.00056 0.00000 -0.03940 -0.03935 2.05470 D65 2.21451 -0.00228 0.00000 -0.08602 -0.08750 2.12701 D66 0.43856 -0.00028 0.00000 -0.04728 -0.04749 0.39107 D67 -2.20683 -0.00213 0.00000 -0.11010 -0.11147 -2.31830 D68 -1.74673 -0.00197 0.00000 -0.00701 -0.00726 -1.75399 D69 2.76051 0.00003 0.00000 0.03173 0.03275 2.79325 D70 0.11511 -0.00182 0.00000 -0.03109 -0.03123 0.08389 D71 -2.35682 0.00326 0.00000 0.12524 0.12573 -2.23109 D72 0.73304 0.00137 0.00000 0.13245 0.13281 0.86586 D73 2.06680 0.00605 0.00000 0.23238 0.23167 2.29847 D74 -1.12652 0.00416 0.00000 0.23959 0.23875 -0.88777 D75 -0.28643 0.00453 0.00000 0.12849 0.12846 -0.15797 D76 2.80343 0.00264 0.00000 0.13569 0.13555 2.93898 D77 1.90572 -0.00151 0.00000 -0.07284 -0.07327 1.83245 D78 -1.20651 -0.00040 0.00000 -0.07035 -0.07084 -1.27735 D79 0.08760 -0.00171 0.00000 -0.07316 -0.07299 0.01461 D80 -3.02463 -0.00061 0.00000 -0.07068 -0.07057 -3.09520 D81 -2.57204 -0.00419 0.00000 -0.15165 -0.15061 -2.72265 D82 0.59892 -0.00308 0.00000 -0.14917 -0.14819 0.45073 D83 -0.27415 0.00480 0.00000 0.15547 0.15608 -0.11807 D84 2.84257 0.00383 0.00000 0.15292 0.15355 2.99613 D85 0.34580 -0.00575 0.00000 -0.17529 -0.17583 0.16997 D86 -2.74888 -0.00402 0.00000 -0.18098 -0.18155 -2.93043 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.307231 0.001800 NO RMS Displacement 0.057885 0.001200 NO Predicted change in Energy=-1.318424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676277 -2.417038 0.658583 2 6 0 0.311861 -2.124908 -0.649462 3 6 0 -0.763158 -0.631905 1.416265 4 6 0 0.182658 -1.626649 1.714885 5 1 0 1.437848 -3.168571 0.852381 6 1 0 0.657956 -1.668852 2.692175 7 6 0 -1.009401 -1.465579 -0.978401 8 1 0 -0.872040 -0.666411 -1.714133 9 1 0 -1.640227 -2.207872 -1.487362 10 6 0 -1.735862 -0.975974 0.295169 11 1 0 -2.417154 -0.151397 0.075334 12 1 0 -2.346519 -1.801318 0.687990 13 1 0 -1.166010 -0.033127 2.229609 14 1 0 0.853656 -2.580791 -1.475062 15 6 0 0.536512 0.792740 0.581542 16 1 0 0.848581 1.156326 1.554919 17 6 0 1.427162 0.231872 -0.345407 18 1 0 2.386006 -0.210899 -0.118317 19 6 0 1.177005 0.835337 -1.654197 20 6 0 -0.372128 1.691696 -0.218277 21 8 0 0.133248 1.784235 -1.497226 22 8 0 -1.399397 2.228852 0.118079 23 8 0 1.662149 0.636824 -2.739087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388929 0.000000 3 C 2.415110 2.766217 0.000000 4 C 1.408598 2.419730 1.404727 0.000000 5 H 1.087359 2.147700 3.405447 2.167242 0.000000 6 H 2.166937 3.390326 2.173194 1.087559 2.498446 7 C 2.535055 1.512828 2.547563 2.949702 3.498710 8 H 3.330430 2.159249 3.132482 3.713841 4.264198 9 H 3.164653 2.125937 3.418183 3.730298 3.983954 10 C 2.833223 2.530919 1.523612 2.473802 3.897487 11 H 3.878483 3.444938 2.182817 3.409329 4.956631 12 H 3.085008 2.993406 2.098796 2.735281 4.027138 13 H 3.397819 3.853401 1.087360 2.150153 4.302074 14 H 2.147258 1.087651 3.843438 3.396526 2.470578 15 C 3.213743 3.174667 2.101313 2.695018 4.071578 16 H 3.688094 3.989218 2.411369 2.866007 4.421033 17 C 2.930622 2.625025 2.940595 3.041002 3.605249 18 H 2.897204 2.871867 3.528374 3.196830 3.254087 19 C 4.022141 3.243611 3.917240 4.289617 4.730988 20 C 4.330096 3.901311 2.867710 3.880248 5.295708 21 O 4.753218 4.003998 3.889692 4.685534 5.634973 22 O 5.117114 4.740543 3.205311 4.462911 6.141769 23 O 4.673561 3.717118 4.975815 5.210573 5.237364 6 7 8 9 10 6 H 0.000000 7 C 4.036649 0.000000 8 H 4.770884 1.094915 0.000000 9 H 4.800076 1.099082 1.737135 0.000000 10 C 3.457758 1.545781 2.208917 2.168902 0.000000 11 H 4.313564 2.195268 2.419672 2.697170 1.091977 12 H 3.614025 2.162745 3.038470 2.322992 1.099274 13 H 2.493274 3.516785 4.005068 4.332468 2.226152 14 H 4.270339 2.227409 2.588442 2.521641 3.523458 15 C 3.244835 3.150124 3.063212 4.245260 2.893794 16 H 3.051446 4.091968 4.119419 5.173729 3.579528 17 C 3.664878 3.036258 2.822526 4.082314 3.445860 18 H 3.607028 3.720585 3.656362 4.698163 4.212613 19 C 5.042948 3.245195 2.541146 4.150392 3.945335 20 C 4.563452 3.309425 2.836929 4.292469 3.039714 21 O 5.454375 3.483693 2.657690 4.368321 3.784838 22 O 5.103995 3.873395 3.466649 4.724400 3.227302 23 O 5.985245 3.828484 3.028376 4.534843 4.832629 11 12 13 14 15 11 H 0.000000 12 H 1.761413 0.000000 13 H 2.494044 2.626155 0.000000 14 H 4.359344 3.940494 4.928917 0.000000 15 C 3.141940 3.879734 2.509334 3.963700 0.000000 16 H 3.816326 4.439357 2.434868 4.811118 1.084916 17 C 3.886217 4.409358 3.664078 3.084818 1.402521 18 H 4.807430 5.057307 4.261593 3.131332 2.217594 19 C 4.108881 4.985279 4.618213 3.436070 2.326065 20 C 2.768634 4.113476 3.097969 4.619113 1.507800 21 O 3.567095 4.876536 4.345132 4.424131 2.338153 22 O 2.589062 4.179008 3.103156 5.544999 2.454579 23 O 5.018264 5.810233 5.756323 3.550277 3.509694 16 17 18 19 20 16 H 0.000000 17 C 2.191029 0.000000 18 H 2.651923 1.080276 0.000000 19 C 3.241808 1.462765 2.217029 0.000000 20 C 2.218328 2.320495 3.352188 2.279261 0.000000 21 O 3.197117 2.326098 3.310115 1.419322 1.378288 22 O 2.875452 3.491731 4.509716 3.423549 1.207043 23 O 4.401166 2.439039 2.847988 1.204889 3.406688 21 22 23 21 O 0.000000 22 O 2.270659 0.000000 23 O 2.279541 4.480068 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 2.288661 -1.109766 -0.460932 2 6 0 1.407803 -1.441378 0.560462 3 6 0 1.505513 1.171733 -0.341790 4 6 0 2.306096 0.203467 -0.970110 5 1 0 2.867491 -1.889704 -0.949812 6 1 0 2.782151 0.408468 -1.926212 7 6 0 0.935521 -0.415824 1.567358 8 1 0 -0.143805 -0.500549 1.730808 9 1 0 1.385122 -0.664062 2.539067 10 6 0 1.360595 1.015375 1.166833 11 1 0 0.692844 1.765813 1.595044 12 1 0 2.363585 1.208387 1.573232 13 1 0 1.531221 2.192815 -0.714728 14 1 0 1.232494 -2.486950 0.803423 15 6 0 -0.356518 0.590895 -1.123447 16 1 0 -0.184585 1.109704 -2.060634 17 6 0 -0.565812 -0.793677 -1.044555 18 1 0 -0.258630 -1.525962 -1.776944 19 6 0 -1.723414 -1.040562 -0.185086 20 6 0 -1.357403 1.209115 -0.180317 21 8 0 -2.221080 0.219642 0.237633 22 8 0 -1.423549 2.345567 0.220996 23 8 0 -2.239637 -2.059487 0.198403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096170 0.8198902 0.6428630 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.4763680311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005062 0.001864 0.001416 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.668681584 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0093 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 -0.001924841 -0.000786355 -0.001283536 2 6 -0.000085077 0.003844460 0.005330091 3 6 0.003961057 -0.004460507 0.000316193 4 6 -0.007230542 -0.000870400 -0.002674888 5 1 0.004048628 0.003802499 -0.000523097 6 1 -0.000524557 -0.000821023 0.000094765 7 6 0.000909561 -0.000453025 0.000058493 8 1 -0.001075396 -0.000812311 -0.000465488 9 1 0.000230092 -0.000388420 0.000334955 10 6 0.000640819 -0.001271856 0.000735347 11 1 0.001320327 0.001137381 0.000110774 12 1 -0.001248363 0.001208887 -0.001018545 13 1 0.000847056 0.001083503 -0.000502755 14 1 0.000196299 0.000063813 0.000309422 15 6 0.002712996 0.001645497 -0.002077633 16 1 -0.003145039 -0.003056340 0.001591664 17 6 0.001206491 0.004891944 0.000267200 18 1 -0.001060912 -0.002653188 -0.001670298 19 6 0.001715335 -0.003412315 -0.001425094 20 6 -0.001967106 0.002627561 0.006142505 21 8 -0.008206459 -0.005621146 -0.005996130 22 8 0.008324704 0.001055508 -0.001748404 23 8 0.000354925 0.003245833 0.004094462 ------------------------------------------------------------------- Cartesian Forces: Max 0.008324704 RMS 0.002863948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007102520 RMS 0.001334830 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 --- -0.03517 -0.00030 0.00514 0.00688 0.00949 Eigenvalues --- 0.01260 0.01389 0.01436 0.01578 0.01975 Eigenvalues --- 0.02333 0.02594 0.02750 0.03043 0.03168 Eigenvalues --- 0.03705 0.03837 0.04085 0.04261 0.04458 Eigenvalues --- 0.04634 0.04994 0.05028 0.05243 0.06379 Eigenvalues --- 0.07015 0.07624 0.07846 0.08400 0.08767 Eigenvalues --- 0.08842 0.09968 0.10297 0.10920 0.11234 Eigenvalues --- 0.12187 0.14946 0.16731 0.17699 0.20258 Eigenvalues --- 0.21794 0.23111 0.25751 0.26027 0.27095 Eigenvalues --- 0.30022 0.31289 0.37501 0.38480 0.38710 Eigenvalues --- 0.38851 0.39257 0.39416 0.39462 0.39567 Eigenvalues --- 0.39691 0.39899 0.39957 0.40980 0.42518 Eigenvalues --- 0.54982 0.60142 0.62168 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D29 D35 1 0.65910 0.47121 -0.13768 -0.13695 0.13245 D30 D1 D73 D13 D4 1 -0.13160 0.12868 0.12415 -0.12291 0.11585 RFO step: Lambda0=9.730543401D-05 Lambda=-8.87627693D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03853849 RMS(Int)= 0.00438430 Iteration 2 RMS(Cart)= 0.00723855 RMS(Int)= 0.00029016 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00029007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.00323 0.00000 0.00036 0.00077 2.62547 R2 2.66186 -0.00165 0.00000 -0.00504 -0.00439 2.65748 R3 2.05481 0.00011 0.00000 -0.00032 -0.00032 2.05449 R4 2.85883 -0.00104 0.00000 0.00201 0.00201 2.86084 R5 2.05536 -0.00016 0.00000 -0.00017 -0.00017 2.05519 R6 4.96058 -0.00270 0.00000 -0.25832 -0.25847 4.70211 R7 2.65455 -0.00440 0.00000 -0.01932 -0.01910 2.63545 R8 2.87921 -0.00072 0.00000 -0.00520 -0.00533 2.87388 R9 2.05481 -0.00009 0.00000 -0.00065 -0.00065 2.05416 R10 3.97091 0.00079 0.00000 0.09970 0.09963 4.07053 R11 2.05519 -0.00011 0.00000 -0.00015 -0.00015 2.05504 R12 2.06909 -0.00042 0.00000 -0.00082 -0.00082 2.06827 R13 2.07696 -0.00002 0.00000 -0.00215 -0.00215 2.07481 R14 2.92110 -0.00094 0.00000 0.00101 0.00069 2.92180 R15 2.06354 0.00001 0.00000 0.00076 0.00076 2.06429 R16 2.07733 -0.00058 0.00000 -0.00071 -0.00071 2.07661 R17 2.05019 -0.00050 0.00000 -0.00365 -0.00365 2.04654 R18 2.65038 -0.00191 0.00000 -0.00434 -0.00476 2.64562 R19 2.84933 -0.00112 0.00000 -0.01565 -0.01557 2.83376 R20 2.04143 -0.00021 0.00000 0.00010 0.00010 2.04153 R21 2.76423 -0.00105 0.00000 0.01106 0.01094 2.77517 R22 2.68213 0.00072 0.00000 -0.02646 -0.02651 2.65562 R23 2.27691 -0.00408 0.00000 -0.00461 -0.00461 2.27230 R24 2.60459 0.00135 0.00000 0.02129 0.02139 2.62598 R25 2.28098 -0.00710 0.00000 -0.01160 -0.01160 2.26938 A1 2.09009 -0.00039 0.00000 -0.00747 -0.00730 2.08279 A2 2.09091 0.00013 0.00000 0.00126 0.00094 2.09185 A3 2.09394 0.00015 0.00000 0.00258 0.00235 2.09628 A4 2.12420 0.00058 0.00000 -0.00146 -0.00308 2.12112 A5 2.08979 -0.00019 0.00000 -0.00315 -0.00295 2.08684 A6 1.53907 0.00040 0.00000 0.02792 0.02784 1.56690 A7 2.04057 -0.00034 0.00000 -0.00767 -0.00763 2.03293 A8 1.57576 0.00056 0.00000 0.05047 0.05092 1.62668 A9 1.82616 -0.00108 0.00000 -0.03124 -0.03134 1.79482 A10 2.01126 -0.00007 0.00000 0.01473 0.01401 2.02527 A11 2.07190 0.00019 0.00000 0.00933 0.00931 2.08121 A12 1.71945 0.00033 0.00000 -0.02346 -0.02337 1.69608 A13 2.02441 0.00006 0.00000 0.00267 0.00227 2.02668 A14 1.82934 -0.00020 0.00000 -0.02019 -0.01983 1.80951 A15 1.72434 -0.00041 0.00000 -0.00015 -0.00021 1.72413 A16 2.06449 0.00087 0.00000 -0.00208 -0.00203 2.06247 A17 2.09317 -0.00076 0.00000 -0.00078 -0.00087 2.09230 A18 2.10920 -0.00038 0.00000 0.00024 0.00020 2.10940 A19 1.93333 -0.00022 0.00000 -0.00394 -0.00381 1.92952 A20 1.88349 0.00068 0.00000 0.00594 0.00578 1.88927 A21 1.94911 -0.00046 0.00000 0.00303 0.00292 1.95202 A22 1.82739 -0.00029 0.00000 -0.00026 -0.00023 1.82716 A23 1.96210 0.00018 0.00000 -0.01066 -0.01075 1.95135 A24 1.90256 0.00015 0.00000 0.00664 0.00673 1.90928 A25 1.95814 -0.00036 0.00000 -0.00072 -0.00093 1.95722 A26 1.95619 -0.00008 0.00000 -0.00284 -0.00291 1.95328 A27 1.83512 0.00034 0.00000 0.00135 0.00153 1.83665 A28 1.94607 0.00018 0.00000 -0.00101 -0.00084 1.94523 A29 1.89408 0.00008 0.00000 0.00692 0.00686 1.90094 A30 1.86743 -0.00014 0.00000 -0.00327 -0.00331 1.86413 A31 1.61954 -0.00043 0.00000 -0.00916 -0.00876 1.61078 A32 1.96513 -0.00005 0.00000 -0.02480 -0.02522 1.93990 A33 1.81543 0.00026 0.00000 -0.01351 -0.01312 1.80232 A34 2.14638 0.00035 0.00000 0.01993 0.01957 2.16594 A35 2.03695 0.00006 0.00000 0.00935 0.00888 2.04583 A36 1.84473 -0.00021 0.00000 0.00541 0.00494 1.84967 A37 1.73735 -0.00021 0.00000 0.03581 0.03551 1.77286 A38 1.60428 -0.00072 0.00000 0.00506 0.00485 1.60913 A39 1.76613 -0.00070 0.00000 -0.01958 -0.01949 1.74664 A40 2.20015 0.00001 0.00000 0.00438 0.00375 2.20390 A41 1.89417 0.00079 0.00000 -0.00238 -0.00215 1.89202 A42 2.10478 -0.00010 0.00000 -0.01188 -0.01175 2.09304 A43 1.87824 0.00065 0.00000 0.00310 0.00236 1.88060 A44 2.30339 0.00015 0.00000 -0.01038 -0.01002 2.29337 A45 2.10114 -0.00080 0.00000 0.00745 0.00781 2.10895 A46 1.88734 0.00131 0.00000 -0.00082 -0.00126 1.88609 A47 2.25283 0.00074 0.00000 0.01292 0.01312 2.26596 A48 2.14213 -0.00209 0.00000 -0.01181 -0.01160 2.13054 A49 1.90433 -0.00189 0.00000 0.00488 0.00406 1.90839 D1 -0.49940 0.00076 0.00000 -0.03158 -0.03141 -0.53081 D2 2.90485 0.00061 0.00000 0.02483 0.02511 2.92996 D3 1.05763 0.00165 0.00000 0.04511 0.04554 1.10317 D4 2.77987 0.00169 0.00000 -0.00165 -0.00164 2.77823 D5 -0.09907 0.00155 0.00000 0.05476 0.05489 -0.04418 D6 -1.94629 0.00258 0.00000 0.07504 0.07532 -1.87097 D7 0.09608 -0.00193 0.00000 -0.01426 -0.01408 0.08200 D8 -2.85405 -0.00035 0.00000 0.00089 0.00091 -2.85314 D9 3.09976 -0.00287 0.00000 -0.04435 -0.04405 3.05571 D10 0.14962 -0.00129 0.00000 -0.02920 -0.02906 0.12057 D11 2.36434 0.00030 0.00000 0.05506 0.05508 2.41943 D12 -1.92791 0.00022 0.00000 0.05601 0.05604 -1.87187 D13 0.16286 0.00057 0.00000 0.06983 0.06991 0.23276 D14 -1.03287 0.00046 0.00000 0.00077 0.00086 -1.03201 D15 0.95807 0.00039 0.00000 0.00173 0.00181 0.95988 D16 3.04883 0.00073 0.00000 0.01555 0.01568 3.06451 D17 0.82778 -0.00051 0.00000 -0.00899 -0.00890 0.81887 D18 2.81871 -0.00059 0.00000 -0.00803 -0.00795 2.81076 D19 -1.37371 -0.00024 0.00000 0.00579 0.00593 -1.36779 D20 -1.18988 0.00047 0.00000 0.00686 0.00651 -1.18337 D21 1.02798 0.00028 0.00000 0.01861 0.01833 1.04631 D22 -3.13080 -0.00012 0.00000 0.00447 0.00436 -3.12644 D23 0.93445 0.00103 0.00000 0.00329 0.00401 0.93846 D24 -3.13087 0.00083 0.00000 0.01504 0.01583 -3.11504 D25 -1.00647 0.00043 0.00000 0.00089 0.00186 -1.00460 D26 2.99359 0.00068 0.00000 0.00583 0.00581 2.99940 D27 -1.07173 0.00049 0.00000 0.01758 0.01763 -1.05410 D28 1.05267 0.00008 0.00000 0.00343 0.00367 1.05633 D29 0.60131 0.00155 0.00000 0.02113 0.02100 0.62231 D30 -2.73357 -0.00008 0.00000 0.00572 0.00573 -2.72785 D31 3.11719 0.00185 0.00000 0.06425 0.06430 -3.10170 D32 -0.21770 0.00022 0.00000 0.04884 0.04903 -0.16867 D33 -1.33389 0.00162 0.00000 0.05264 0.05250 -1.28139 D34 1.61441 -0.00001 0.00000 0.03724 0.03723 1.65165 D35 -0.89081 0.00018 0.00000 0.02261 0.02282 -0.86799 D36 -3.09599 0.00029 0.00000 0.02684 0.02702 -3.06897 D37 1.16459 0.00030 0.00000 0.03136 0.03150 1.19609 D38 2.85907 -0.00016 0.00000 -0.02160 -0.02152 2.83755 D39 0.65389 -0.00004 0.00000 -0.01738 -0.01732 0.63657 D40 -1.36872 -0.00004 0.00000 -0.01286 -0.01284 -1.38156 D41 0.97841 0.00042 0.00000 -0.01053 -0.01048 0.96793 D42 -1.22677 0.00053 0.00000 -0.00630 -0.00628 -1.23305 D43 3.03381 0.00054 0.00000 -0.00179 -0.00180 3.03201 D44 -1.41395 -0.00009 0.00000 0.01374 0.01350 -1.40045 D45 0.81362 0.00005 0.00000 0.02199 0.02174 0.83536 D46 2.80236 -0.00006 0.00000 0.00935 0.00925 2.81161 D47 2.79146 -0.00007 0.00000 0.01327 0.01296 2.80441 D48 -1.26416 0.00007 0.00000 0.02152 0.02119 -1.24296 D49 0.72459 -0.00005 0.00000 0.00888 0.00870 0.73329 D50 0.69751 0.00009 0.00000 0.01712 0.01700 0.71452 D51 2.92509 0.00023 0.00000 0.02537 0.02524 2.95033 D52 -1.36936 0.00011 0.00000 0.01273 0.01275 -1.35661 D53 0.49131 -0.00111 0.00000 -0.06723 -0.06700 0.42431 D54 2.70196 -0.00136 0.00000 -0.07242 -0.07230 2.62966 D55 -1.52869 -0.00137 0.00000 -0.07272 -0.07258 -1.60127 D56 -1.69431 -0.00061 0.00000 -0.05606 -0.05593 -1.75024 D57 0.51634 -0.00086 0.00000 -0.06125 -0.06123 0.45511 D58 2.56887 -0.00087 0.00000 -0.06156 -0.06151 2.50736 D59 2.57081 -0.00045 0.00000 -0.05370 -0.05356 2.51725 D60 -1.50173 -0.00070 0.00000 -0.05889 -0.05885 -1.56058 D61 0.55080 -0.00072 0.00000 -0.05920 -0.05914 0.49167 D62 0.21682 -0.00067 0.00000 -0.01455 -0.01449 0.20233 D63 -1.51912 0.00040 0.00000 -0.04969 -0.04954 -1.56866 D64 2.05470 -0.00130 0.00000 -0.02239 -0.02231 2.03239 D65 2.12701 -0.00107 0.00000 -0.03442 -0.03484 2.09217 D66 0.39107 0.00000 0.00000 -0.06956 -0.06990 0.32117 D67 -2.31830 -0.00170 0.00000 -0.04226 -0.04267 -2.36096 D68 -1.75399 -0.00084 0.00000 0.01030 0.01009 -1.74390 D69 2.79325 0.00023 0.00000 -0.02484 -0.02496 2.76829 D70 0.08389 -0.00147 0.00000 0.00246 0.00227 0.08615 D71 -2.23109 0.00305 0.00000 0.06882 0.06891 -2.16217 D72 0.86586 0.00186 0.00000 0.07590 0.07613 0.94199 D73 2.29847 0.00339 0.00000 0.08385 0.08353 2.38200 D74 -0.88777 0.00220 0.00000 0.09093 0.09074 -0.79703 D75 -0.15797 0.00302 0.00000 0.03705 0.03679 -0.12117 D76 2.93898 0.00183 0.00000 0.04413 0.04401 2.98299 D77 1.83245 -0.00081 0.00000 -0.00739 -0.00783 1.82463 D78 -1.27735 -0.00072 0.00000 -0.01405 -0.01427 -1.29162 D79 0.01461 -0.00053 0.00000 -0.03812 -0.03827 -0.02366 D80 -3.09520 -0.00045 0.00000 -0.04477 -0.04471 -3.13990 D81 -2.72265 -0.00214 0.00000 -0.01716 -0.01740 -2.74005 D82 0.45073 -0.00206 0.00000 -0.02382 -0.02384 0.42689 D83 -0.11807 0.00272 0.00000 0.06278 0.06267 -0.05540 D84 2.99613 0.00267 0.00000 0.06814 0.06792 3.06405 D85 0.16997 -0.00358 0.00000 -0.06129 -0.06135 0.10862 D86 -2.93043 -0.00256 0.00000 -0.06857 -0.06863 -2.99906 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.211752 0.001800 NO RMS Displacement 0.043333 0.001200 NO Predicted change in Energy=-4.295925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698495 -2.374317 0.658198 2 6 0 0.349616 -2.042800 -0.645121 3 6 0 -0.795832 -0.659785 1.433916 4 6 0 0.155203 -1.637264 1.725532 5 1 0 1.498892 -3.087399 0.839475 6 1 0 0.609541 -1.696845 2.711756 7 6 0 -1.003495 -1.450000 -0.976095 8 1 0 -0.901301 -0.646271 -1.711941 9 1 0 -1.600509 -2.218562 -1.484392 10 6 0 -1.749655 -0.975852 0.292370 11 1 0 -2.416161 -0.138313 0.074226 12 1 0 -2.380617 -1.796099 0.662040 13 1 0 -1.199672 -0.054172 2.241225 14 1 0 0.908559 -2.468737 -1.475151 15 6 0 0.555832 0.785444 0.582929 16 1 0 0.870411 1.131012 1.559904 17 6 0 1.410799 0.188554 -0.351284 18 1 0 2.375719 -0.251332 -0.145029 19 6 0 1.140667 0.777078 -1.669359 20 6 0 -0.351538 1.684108 -0.203047 21 8 0 0.097111 1.706026 -1.518056 22 8 0 -1.332113 2.282999 0.146197 23 8 0 1.629071 0.569118 -2.748291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389338 0.000000 3 C 2.402992 2.747212 0.000000 4 C 1.406277 2.412934 1.394622 0.000000 5 H 1.087191 2.148500 3.392997 2.166447 0.000000 6 H 2.164251 3.384652 2.164126 1.087479 2.496001 7 C 2.534175 1.513890 2.544743 2.945579 3.498473 8 H 3.341115 2.157125 3.147653 3.730213 4.269632 9 H 3.146485 2.130318 3.404968 3.704597 3.970079 10 C 2.843057 2.534601 1.520791 2.473844 3.912929 11 H 3.878378 3.434247 2.178568 3.403759 4.960883 12 H 3.132935 3.037055 2.097271 2.754383 4.092620 13 H 3.389998 3.832222 1.087016 2.146580 4.295069 14 H 2.145744 1.087561 3.826215 3.391646 2.467535 15 C 3.163875 3.090242 2.154033 2.708423 3.994257 16 H 3.623529 3.899544 2.449325 2.863967 4.325390 17 C 2.845126 2.488250 2.962404 3.036988 3.486766 18 H 2.822291 2.750372 3.566320 3.217219 3.127515 19 C 3.942630 3.102666 3.930003 4.280826 4.621337 20 C 4.279618 3.817969 2.893248 3.873980 5.222857 21 O 4.663362 3.857391 3.886972 4.658522 5.522668 22 O 5.106476 4.708176 3.256654 4.480498 6.110351 23 O 4.597168 3.589212 4.988107 5.201490 5.124366 6 7 8 9 10 6 H 0.000000 7 C 4.032749 0.000000 8 H 4.791184 1.094483 0.000000 9 H 4.771180 1.097942 1.735733 0.000000 10 C 3.455295 1.546148 2.201270 2.173350 0.000000 11 H 4.305863 2.195295 2.396500 2.724337 1.092377 12 H 3.626600 2.167888 3.024280 2.322545 1.098897 13 H 2.488579 3.512545 4.008382 4.327294 2.224863 14 H 4.267952 2.223248 2.579350 2.521526 3.524051 15 C 3.270557 3.139947 3.072373 4.236469 2.915795 16 H 3.064570 4.074854 4.123429 5.156823 3.593086 17 C 3.684964 2.983968 2.809649 4.018222 3.429082 18 H 3.656517 3.680566 3.653772 4.634034 4.211290 19 C 5.059304 3.168268 2.489451 4.064740 3.908338 20 C 4.566245 3.293218 2.830135 4.293321 3.045580 21 O 5.452836 3.386083 2.562756 4.276147 3.725676 22 O 5.117740 3.911881 3.495554 4.795300 3.288741 23 O 5.998845 3.761372 2.992319 4.449583 4.800869 11 12 13 14 15 11 H 0.000000 12 H 1.759274 0.000000 13 H 2.486525 2.631115 0.000000 14 H 4.345711 3.979787 4.907770 0.000000 15 C 3.153545 3.910672 2.556696 3.866497 0.000000 16 H 3.823608 4.465795 2.480747 4.708630 1.082985 17 C 3.864391 4.397785 3.687083 2.928569 1.400000 18 H 4.798224 5.065610 4.303081 2.972990 2.217390 19 C 4.065594 4.945312 4.632584 3.259893 2.326995 20 C 2.767809 4.120362 3.116956 4.522412 1.499559 21 O 3.500498 4.812155 4.348809 4.253109 2.339238 22 O 2.653882 4.243170 3.141504 5.498033 2.449028 23 O 4.983068 5.770807 5.769363 3.371733 3.506518 16 17 18 19 20 16 H 0.000000 17 C 2.198382 0.000000 18 H 2.661507 1.080329 0.000000 19 C 3.259823 1.468555 2.215076 0.000000 20 C 2.215191 2.316137 3.344731 2.280231 0.000000 21 O 3.225286 2.321606 3.302802 1.405292 1.389610 22 O 2.859502 3.486796 4.500629 3.417409 1.200903 23 O 4.410423 2.436825 2.829769 1.202447 3.412372 21 22 23 21 O 0.000000 22 O 2.268329 0.000000 23 O 2.270009 4.481524 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 2.228952 -1.132109 -0.477144 2 6 0 1.295862 -1.451220 0.501514 3 6 0 1.562254 1.168304 -0.282262 4 6 0 2.335513 0.198437 -0.919756 5 1 0 2.755402 -1.925332 -1.002152 6 1 0 2.851662 0.419936 -1.850959 7 6 0 0.886089 -0.450556 1.561053 8 1 0 -0.193936 -0.493623 1.733059 9 1 0 1.332528 -0.758453 2.515709 10 6 0 1.355520 0.980828 1.212703 11 1 0 0.682926 1.734264 1.628923 12 1 0 2.342609 1.151822 1.664356 13 1 0 1.602727 2.195821 -0.634645 14 1 0 1.068683 -2.494855 0.706459 15 6 0 -0.333977 0.603023 -1.133512 16 1 0 -0.123437 1.125073 -2.058711 17 6 0 -0.537322 -0.779030 -1.040883 18 1 0 -0.247981 -1.518198 -1.773703 19 6 0 -1.700670 -1.019682 -0.177539 20 6 0 -1.329263 1.229949 -0.203432 21 8 0 -2.168931 0.228121 0.268068 22 8 0 -1.432180 2.370628 0.157713 23 8 0 -2.230006 -2.039263 0.177620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101643 0.8370551 0.6514132 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.8150488459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004487 0.005565 0.006173 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672534368 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002403880 -0.002036760 0.000417915 2 6 -0.000085652 0.002275845 0.002282936 3 6 -0.000154838 0.000753336 -0.000079404 4 6 -0.001121428 -0.004367403 -0.001124718 5 1 0.002922799 0.002950058 -0.000142117 6 1 -0.000232691 -0.000581667 0.000140315 7 6 0.001137654 0.000847067 -0.000266263 8 1 -0.001185057 -0.001142423 -0.000739953 9 1 0.000246556 -0.001018507 0.000670706 10 6 0.000127425 -0.000754297 0.000595065 11 1 0.001116630 0.001014656 0.000113339 12 1 -0.001135578 0.000911048 -0.000903155 13 1 0.000538581 0.000747985 -0.000048300 14 1 0.000615714 0.000608633 0.000112012 15 6 0.000878225 0.001985719 -0.001953643 16 1 -0.002518268 -0.002812701 0.001785116 17 6 0.002474683 0.002123097 -0.000349309 18 1 -0.000791050 -0.001361551 -0.000875623 19 6 0.001345529 -0.002647462 0.001962714 20 6 0.004660206 -0.000061557 0.000767358 21 8 -0.008862602 -0.002633938 -0.003185302 22 8 0.000638724 0.003808223 0.001011982 23 8 0.001788318 0.001392601 -0.000191669 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862602 RMS 0.001966123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003319394 RMS 0.000871785 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 --- -0.03525 0.00175 0.00471 0.00734 0.00941 Eigenvalues --- 0.01268 0.01380 0.01429 0.01578 0.01977 Eigenvalues --- 0.02329 0.02595 0.02768 0.03048 0.03181 Eigenvalues --- 0.03720 0.03839 0.04092 0.04273 0.04471 Eigenvalues --- 0.04653 0.04988 0.05032 0.05226 0.06378 Eigenvalues --- 0.07029 0.07632 0.07847 0.08398 0.08767 Eigenvalues --- 0.08837 0.09937 0.10249 0.10895 0.11218 Eigenvalues --- 0.12185 0.14930 0.16738 0.17725 0.20228 Eigenvalues --- 0.21723 0.23105 0.25783 0.25896 0.27206 Eigenvalues --- 0.29991 0.31140 0.37496 0.38480 0.38710 Eigenvalues --- 0.38847 0.39251 0.39415 0.39461 0.39567 Eigenvalues --- 0.39691 0.39899 0.39953 0.40954 0.42475 Eigenvalues --- 0.54929 0.60173 0.62370 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D67 D30 1 0.65387 0.48071 -0.13817 -0.13588 -0.13286 D35 D1 D13 D73 D4 1 0.13163 0.12981 -0.12544 0.12073 0.11503 RFO step: Lambda0=9.886395436D-06 Lambda=-6.32266065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898316 RMS(Int)= 0.00276599 Iteration 2 RMS(Cart)= 0.00315954 RMS(Int)= 0.00067239 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00067232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00061 0.00000 0.00286 0.00369 2.62916 R2 2.65748 -0.00148 0.00000 -0.00945 -0.00831 2.64917 R3 2.05449 0.00019 0.00000 0.00113 0.00113 2.05562 R4 2.86084 -0.00031 0.00000 -0.00131 -0.00170 2.85914 R5 2.05519 -0.00001 0.00000 0.00025 0.00025 2.05544 R6 4.70211 -0.00140 0.00000 -0.18485 -0.18482 4.51729 R7 2.63545 0.00184 0.00000 0.01939 0.01965 2.65511 R8 2.87388 -0.00004 0.00000 -0.00072 -0.00080 2.87308 R9 2.05416 0.00018 0.00000 0.00032 0.00032 2.05448 R10 4.07053 0.00060 0.00000 0.04188 0.04150 4.11204 R11 2.05504 0.00006 0.00000 0.00031 0.00031 2.05535 R12 2.06827 -0.00045 0.00000 -0.00217 -0.00217 2.06611 R13 2.07481 0.00027 0.00000 0.00064 0.00064 2.07545 R14 2.92180 0.00014 0.00000 0.01335 0.01271 2.93450 R15 2.06429 0.00007 0.00000 0.00143 0.00143 2.06573 R16 2.07661 -0.00033 0.00000 -0.00148 -0.00148 2.07513 R17 2.04654 -0.00002 0.00000 -0.00276 -0.00276 2.04379 R18 2.64562 -0.00027 0.00000 -0.00536 -0.00609 2.63953 R19 2.83376 0.00000 0.00000 -0.01257 -0.01297 2.82079 R20 2.04153 -0.00032 0.00000 -0.00192 -0.00192 2.03961 R21 2.77517 -0.00053 0.00000 -0.00311 -0.00284 2.77233 R22 2.65562 0.00332 0.00000 0.02839 0.02876 2.68438 R23 2.27230 0.00066 0.00000 0.00093 0.00093 2.27323 R24 2.62598 0.00026 0.00000 -0.02262 -0.02262 2.60336 R25 2.26938 0.00167 0.00000 0.01512 0.01512 2.28449 A1 2.08279 0.00002 0.00000 -0.00157 -0.00214 2.08064 A2 2.09185 0.00000 0.00000 -0.00392 -0.00463 2.08722 A3 2.09628 -0.00017 0.00000 -0.00408 -0.00461 2.09167 A4 2.12112 0.00041 0.00000 -0.00494 -0.00670 2.11442 A5 2.08684 -0.00031 0.00000 -0.00109 -0.00042 2.08642 A6 1.56690 0.00078 0.00000 0.02849 0.02854 1.59544 A7 2.03293 -0.00006 0.00000 -0.00054 0.00023 2.03316 A8 1.62668 -0.00006 0.00000 0.04728 0.04761 1.67429 A9 1.79482 -0.00081 0.00000 -0.05623 -0.05639 1.73842 A10 2.02527 -0.00041 0.00000 0.00555 0.00508 2.03035 A11 2.08121 0.00019 0.00000 0.00520 0.00576 2.08697 A12 1.69608 0.00053 0.00000 0.00249 0.00206 1.69813 A13 2.02668 0.00031 0.00000 0.00143 0.00111 2.02780 A14 1.80951 -0.00045 0.00000 -0.01934 -0.01900 1.79052 A15 1.72413 -0.00024 0.00000 -0.00466 -0.00460 1.71953 A16 2.06247 0.00006 0.00000 -0.00617 -0.00686 2.05560 A17 2.09230 -0.00031 0.00000 0.00217 0.00229 2.09460 A18 2.10940 0.00003 0.00000 -0.00178 -0.00162 2.10778 A19 1.92952 -0.00007 0.00000 -0.00041 0.00006 1.92958 A20 1.88927 -0.00001 0.00000 -0.00586 -0.00554 1.88373 A21 1.95202 0.00010 0.00000 0.00682 0.00555 1.95758 A22 1.82716 -0.00013 0.00000 -0.00038 -0.00058 1.82658 A23 1.95135 -0.00004 0.00000 -0.00536 -0.00513 1.94623 A24 1.90928 0.00014 0.00000 0.00469 0.00523 1.91452 A25 1.95722 -0.00027 0.00000 0.00248 0.00129 1.95851 A26 1.95328 -0.00010 0.00000 -0.01122 -0.01085 1.94243 A27 1.83665 0.00036 0.00000 0.01292 0.01324 1.84990 A28 1.94523 0.00019 0.00000 -0.00122 -0.00092 1.94430 A29 1.90094 -0.00006 0.00000 0.00308 0.00336 1.90430 A30 1.86413 -0.00010 0.00000 -0.00520 -0.00533 1.85880 A31 1.61078 -0.00051 0.00000 -0.04015 -0.03971 1.57107 A32 1.93990 -0.00007 0.00000 -0.01455 -0.01443 1.92547 A33 1.80232 0.00036 0.00000 -0.00487 -0.00432 1.79800 A34 2.16594 0.00012 0.00000 0.02395 0.02304 2.18898 A35 2.04583 -0.00005 0.00000 0.00962 0.00957 2.05540 A36 1.84967 0.00011 0.00000 0.00893 0.00748 1.85716 A37 1.77286 0.00008 0.00000 0.02643 0.02586 1.79872 A38 1.60913 -0.00060 0.00000 -0.01274 -0.01330 1.59583 A39 1.74664 -0.00046 0.00000 -0.03471 -0.03335 1.71329 A40 2.20390 0.00007 0.00000 0.01473 0.01507 2.21897 A41 1.89202 0.00014 0.00000 -0.00332 -0.00404 1.88798 A42 2.09304 0.00025 0.00000 -0.00250 -0.00253 2.09051 A43 1.88060 0.00063 0.00000 -0.00052 -0.00266 1.87794 A44 2.29337 -0.00040 0.00000 -0.00026 0.00081 2.29418 A45 2.10895 -0.00024 0.00000 0.00081 0.00187 2.11082 A46 1.88609 0.00136 0.00000 0.01508 0.01191 1.89800 A47 2.26596 -0.00031 0.00000 -0.01442 -0.01287 2.25309 A48 2.13054 -0.00108 0.00000 -0.00022 0.00130 2.13184 A49 1.90839 -0.00188 0.00000 -0.00362 -0.00720 1.90118 D1 -0.53081 0.00021 0.00000 -0.03669 -0.03615 -0.56696 D2 2.92996 0.00011 0.00000 -0.01249 -0.01198 2.91798 D3 1.10317 0.00063 0.00000 0.03614 0.03673 1.13990 D4 2.77823 0.00126 0.00000 0.02844 0.02863 2.80686 D5 -0.04418 0.00115 0.00000 0.05265 0.05280 0.00862 D6 -1.87097 0.00168 0.00000 0.10128 0.10151 -1.76946 D7 0.08200 -0.00122 0.00000 -0.03871 -0.03858 0.04341 D8 -2.85314 -0.00003 0.00000 -0.00752 -0.00761 -2.86075 D9 3.05571 -0.00225 0.00000 -0.10400 -0.10353 2.95217 D10 0.12057 -0.00106 0.00000 -0.07281 -0.07256 0.04801 D11 2.41943 0.00073 0.00000 0.10282 0.10274 2.52216 D12 -1.87187 0.00053 0.00000 0.09888 0.09900 -1.77287 D13 0.23276 0.00076 0.00000 0.10507 0.10528 0.33804 D14 -1.03201 0.00079 0.00000 0.07926 0.07921 -0.95280 D15 0.95988 0.00059 0.00000 0.07532 0.07547 1.03535 D16 3.06451 0.00081 0.00000 0.08151 0.08175 -3.13692 D17 0.81887 -0.00018 0.00000 0.04058 0.04064 0.85952 D18 2.81076 -0.00038 0.00000 0.03665 0.03691 2.84767 D19 -1.36779 -0.00015 0.00000 0.04284 0.04319 -1.32460 D20 -1.18337 0.00009 0.00000 0.01450 0.01412 -1.16926 D21 1.04631 0.00001 0.00000 0.03163 0.03134 1.07765 D22 -3.12644 0.00006 0.00000 0.02089 0.02162 -3.10481 D23 0.93846 0.00054 0.00000 0.01276 0.01315 0.95161 D24 -3.11504 0.00047 0.00000 0.02989 0.03037 -3.08467 D25 -1.00460 0.00051 0.00000 0.01915 0.02065 -0.98395 D26 2.99940 0.00031 0.00000 0.01542 0.01504 3.01444 D27 -1.05410 0.00023 0.00000 0.03255 0.03226 -1.02184 D28 1.05633 0.00028 0.00000 0.02180 0.02255 1.07888 D29 0.62231 0.00105 0.00000 0.04077 0.04051 0.66281 D30 -2.72785 -0.00019 0.00000 0.00974 0.00976 -2.71808 D31 -3.10170 0.00130 0.00000 0.06255 0.06234 -3.03936 D32 -0.16867 0.00006 0.00000 0.03152 0.03160 -0.13707 D33 -1.28139 0.00139 0.00000 0.06000 0.05975 -1.22163 D34 1.65165 0.00015 0.00000 0.02897 0.02901 1.68065 D35 -0.86799 0.00022 0.00000 0.03639 0.03655 -0.83144 D36 -3.06897 0.00026 0.00000 0.04499 0.04533 -3.02364 D37 1.19609 0.00022 0.00000 0.04926 0.04948 1.24557 D38 2.83755 0.00000 0.00000 0.01408 0.01394 2.85149 D39 0.63657 0.00004 0.00000 0.02268 0.02272 0.65929 D40 -1.38156 0.00001 0.00000 0.02695 0.02687 -1.35469 D41 0.96793 0.00043 0.00000 0.03039 0.03000 0.99793 D42 -1.23305 0.00047 0.00000 0.03899 0.03878 -1.19427 D43 3.03201 0.00044 0.00000 0.04326 0.04293 3.07494 D44 -1.40045 -0.00019 0.00000 0.01750 0.01681 -1.38364 D45 0.83536 -0.00035 0.00000 0.01838 0.01815 0.85351 D46 2.81161 -0.00006 0.00000 0.01999 0.01852 2.83013 D47 2.80441 0.00018 0.00000 0.01611 0.01594 2.82035 D48 -1.24296 0.00003 0.00000 0.01700 0.01728 -1.22568 D49 0.73329 0.00032 0.00000 0.01860 0.01765 0.75094 D50 0.71452 0.00008 0.00000 0.02242 0.02221 0.73673 D51 2.95033 -0.00007 0.00000 0.02331 0.02356 2.97389 D52 -1.35661 0.00022 0.00000 0.02491 0.02392 -1.33268 D53 0.42431 -0.00067 0.00000 -0.09953 -0.09952 0.32479 D54 2.62966 -0.00087 0.00000 -0.11354 -0.11369 2.51597 D55 -1.60127 -0.00092 0.00000 -0.11872 -0.11869 -1.71996 D56 -1.75024 -0.00063 0.00000 -0.10011 -0.09990 -1.85014 D57 0.45511 -0.00083 0.00000 -0.11411 -0.11407 0.34104 D58 2.50736 -0.00087 0.00000 -0.11929 -0.11907 2.38829 D59 2.51725 -0.00053 0.00000 -0.09940 -0.09940 2.41786 D60 -1.56058 -0.00073 0.00000 -0.11340 -0.11357 -1.67415 D61 0.49167 -0.00078 0.00000 -0.11859 -0.11857 0.37310 D62 0.20233 -0.00039 0.00000 -0.02138 -0.02173 0.18060 D63 -1.56866 0.00029 0.00000 -0.03109 -0.03096 -1.59962 D64 2.03239 -0.00082 0.00000 -0.04988 -0.04935 1.98304 D65 2.09217 -0.00107 0.00000 -0.07321 -0.07388 2.01829 D66 0.32117 -0.00039 0.00000 -0.08293 -0.08311 0.23807 D67 -2.36096 -0.00150 0.00000 -0.10171 -0.10150 -2.46246 D68 -1.74390 -0.00084 0.00000 -0.01372 -0.01397 -1.75787 D69 2.76829 -0.00016 0.00000 -0.02343 -0.02320 2.74510 D70 0.08615 -0.00127 0.00000 -0.04222 -0.04159 0.04457 D71 -2.16217 0.00231 0.00000 0.12884 0.12991 -2.03226 D72 0.94199 0.00132 0.00000 0.14262 0.14314 1.08513 D73 2.38200 0.00273 0.00000 0.17545 0.17579 2.55778 D74 -0.79703 0.00174 0.00000 0.18923 0.18902 -0.60801 D75 -0.12117 0.00244 0.00000 0.11409 0.11492 -0.00626 D76 2.98299 0.00145 0.00000 0.12786 0.12815 3.11114 D77 1.82463 -0.00046 0.00000 -0.02952 -0.02962 1.79501 D78 -1.29162 -0.00036 0.00000 -0.03035 -0.03068 -1.32229 D79 -0.02366 -0.00041 0.00000 -0.04365 -0.04359 -0.06724 D80 -3.13990 -0.00031 0.00000 -0.04447 -0.04464 3.09864 D81 -2.74005 -0.00139 0.00000 -0.06639 -0.06588 -2.80593 D82 0.42689 -0.00128 0.00000 -0.06721 -0.06693 0.35995 D83 -0.05540 0.00212 0.00000 0.11917 0.11869 0.06329 D84 3.06405 0.00203 0.00000 0.11988 0.11960 -3.09953 D85 0.10862 -0.00288 0.00000 -0.14509 -0.14473 -0.03611 D86 -2.99906 -0.00200 0.00000 -0.15716 -0.15647 3.12766 Item Value Threshold Converged? Maximum Force 0.003319 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.227358 0.001800 NO RMS Displacement 0.058844 0.001200 NO Predicted change in Energy=-4.849472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717997 -2.350328 0.661834 2 6 0 0.389664 -1.985234 -0.639931 3 6 0 -0.816222 -0.669685 1.434387 4 6 0 0.128023 -1.666108 1.733765 5 1 0 1.574034 -2.997879 0.838369 6 1 0 0.553280 -1.747883 2.731482 7 6 0 -0.989549 -1.466329 -0.982937 8 1 0 -0.928601 -0.696701 -1.757109 9 1 0 -1.552722 -2.285737 -1.449447 10 6 0 -1.751202 -0.954696 0.269870 11 1 0 -2.367934 -0.083628 0.033588 12 1 0 -2.437805 -1.737855 0.617849 13 1 0 -1.220790 -0.055807 2.235289 14 1 0 0.987793 -2.357817 -1.468484 15 6 0 0.569344 0.778299 0.586736 16 1 0 0.866343 1.077580 1.582689 17 6 0 1.397959 0.163298 -0.354625 18 1 0 2.364525 -0.283609 -0.178718 19 6 0 1.081579 0.718903 -1.675024 20 6 0 -0.327791 1.695294 -0.176425 21 8 0 -0.012588 1.610529 -1.514838 22 8 0 -1.218980 2.403311 0.230926 23 8 0 1.562663 0.518672 -2.759245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391289 0.000000 3 C 2.403170 2.736352 0.000000 4 C 1.401879 2.409301 1.405021 0.000000 5 H 1.087790 2.147918 3.389550 2.160161 0.000000 6 H 2.161832 3.383715 2.172672 1.087644 2.487631 7 C 2.530304 1.512991 2.551105 2.944376 3.497822 8 H 3.361108 2.155511 3.193588 3.773911 4.277278 9 H 3.101265 2.125672 3.386820 3.652627 3.939270 10 C 2.863279 2.544219 1.520367 2.486078 3.943980 11 H 3.880154 3.416735 2.171062 3.409494 4.967861 12 H 3.214987 3.104478 2.106478 2.798909 4.210836 13 H 3.391089 3.818788 1.087183 2.159605 4.291645 14 H 2.147347 1.087694 3.811944 3.387044 2.464737 15 C 3.133056 3.028880 2.175997 2.735976 3.915641 16 H 3.552539 3.814196 2.430216 2.845305 4.202881 17 C 2.795326 2.390450 2.965977 3.053005 3.383383 18 H 2.772888 2.647324 3.587243 3.251282 3.004431 19 C 3.874696 2.976999 3.898494 4.268183 4.513771 20 C 4.261854 3.778342 2.902827 3.893021 5.164554 21 O 4.578214 3.722471 3.813546 4.616227 5.412244 22 O 5.151179 4.754520 3.324731 4.542369 6.110873 23 O 4.544051 3.483815 4.965665 5.197941 5.030814 6 7 8 9 10 6 H 0.000000 7 C 4.031936 0.000000 8 H 4.842355 1.093336 0.000000 9 H 4.712186 1.098282 1.734710 0.000000 10 C 3.464003 1.552872 2.202698 2.183373 0.000000 11 H 4.310669 2.201166 2.377842 2.777273 1.093137 12 H 3.662531 2.175704 3.000353 2.314575 1.098112 13 H 2.501331 3.521368 4.054055 4.319728 2.225356 14 H 4.266209 2.222698 2.552484 2.541609 3.534504 15 C 3.313878 3.151567 3.148503 4.247060 2.913521 16 H 3.066100 4.061803 4.186185 5.133967 3.564432 17 C 3.726949 2.958150 2.849463 3.987847 3.399576 18 H 3.727461 3.646287 3.675138 4.579093 4.194138 19 C 5.077541 3.089303 2.459978 4.002285 3.822067 20 C 4.592132 3.329301 2.929364 4.355415 3.041007 21 O 5.443379 3.271762 2.494210 4.190128 3.576079 22 O 5.160048 4.062046 3.694141 4.992214 3.400145 23 O 6.025297 3.689076 2.947508 4.391571 4.725257 11 12 13 14 15 11 H 0.000000 12 H 1.755765 0.000000 13 H 2.482781 2.631829 0.000000 14 H 4.323084 4.058554 4.888254 0.000000 15 C 3.110706 3.921089 2.572555 3.772831 0.000000 16 H 3.769438 4.446907 2.463042 4.596342 1.081527 17 C 3.793894 4.390122 3.689649 2.786563 1.396778 18 H 4.741437 5.080523 4.328257 2.803788 2.221765 19 C 3.932244 4.866106 4.603437 3.085070 2.319799 20 C 2.714931 4.107254 3.111297 4.452851 1.492697 21 O 3.288684 4.652064 4.277837 4.092760 2.334067 22 O 2.746616 4.334109 3.172497 5.515993 2.442410 23 O 4.859245 5.700913 5.746565 3.204797 3.499953 16 17 18 19 20 16 H 0.000000 17 C 2.207196 0.000000 18 H 2.683270 1.079313 0.000000 19 C 3.284458 1.467054 2.211314 0.000000 20 C 2.214048 2.314515 3.341350 2.277160 0.000000 21 O 3.263622 2.330283 3.320187 1.420514 1.377638 22 O 2.816629 3.494124 4.497649 3.429642 1.208901 23 O 4.432790 2.436311 2.818822 1.202942 3.410163 21 22 23 21 O 0.000000 22 O 2.265298 0.000000 23 O 2.285195 4.497835 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 2.235334 -1.054495 -0.522041 2 6 0 1.269012 -1.435390 0.403609 3 6 0 1.539122 1.221754 -0.191581 4 6 0 2.365964 0.300646 -0.856395 5 1 0 2.723489 -1.811897 -1.131413 6 1 0 2.916784 0.590237 -1.748417 7 6 0 0.878285 -0.524541 1.546777 8 1 0 -0.189006 -0.618208 1.764720 9 1 0 1.380008 -0.886570 2.454209 10 6 0 1.277836 0.952461 1.281758 11 1 0 0.535349 1.645262 1.686341 12 1 0 2.221218 1.168310 1.800690 13 1 0 1.547033 2.265891 -0.494374 14 1 0 1.017434 -2.487813 0.514019 15 6 0 -0.337061 0.630476 -1.121789 16 1 0 -0.077643 1.196974 -2.005804 17 6 0 -0.490463 -0.756706 -1.065365 18 1 0 -0.184379 -1.476916 -1.808687 19 6 0 -1.624615 -1.056177 -0.184306 20 6 0 -1.363637 1.205897 -0.203542 21 8 0 -2.086994 0.174436 0.353890 22 8 0 -1.571958 2.363042 0.077631 23 8 0 -2.139667 -2.098579 0.124224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021286 0.8525138 0.6577501 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8060034410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.014996 0.004990 -0.013846 Ang= -2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676622394 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038437 -0.001936369 0.001258796 2 6 0.000737482 0.002675483 0.000314834 3 6 0.003401967 -0.004466135 -0.000142979 4 6 -0.004450169 0.003420796 -0.002551387 5 1 0.000589133 0.000829785 0.000170183 6 1 -0.000138941 -0.000262158 -0.000132258 7 6 0.000099306 0.000368098 -0.000016031 8 1 -0.000806603 -0.000909644 -0.000668103 9 1 0.000096333 -0.000720339 0.001354176 10 6 0.000683820 0.000028649 -0.000314263 11 1 0.000827353 0.000561298 -0.000158703 12 1 -0.000569557 0.000596747 -0.000211004 13 1 0.000177076 -0.000206521 0.000189839 14 1 -0.000181598 -0.000081981 0.000099132 15 6 -0.002733104 0.001480862 0.004009707 16 1 0.000139182 -0.000265079 -0.000037762 17 6 0.001518167 -0.002530847 -0.003337851 18 1 0.000409826 0.000511522 -0.000039339 19 6 -0.000834458 0.001304890 -0.002315390 20 6 -0.006677934 0.006282624 0.009324083 21 8 0.002283508 -0.004340768 -0.006478710 22 8 0.006731233 -0.003766111 -0.003072151 23 8 -0.001340458 0.001425201 0.002755180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324083 RMS 0.002587681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008203495 RMS 0.001076682 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 --- -0.03523 0.00155 0.00447 0.00751 0.00994 Eigenvalues --- 0.01260 0.01359 0.01432 0.01579 0.01974 Eigenvalues --- 0.02333 0.02596 0.02765 0.03056 0.03168 Eigenvalues --- 0.03717 0.03835 0.04097 0.04270 0.04466 Eigenvalues --- 0.04652 0.04949 0.05028 0.05183 0.06383 Eigenvalues --- 0.07078 0.07637 0.07834 0.08365 0.08686 Eigenvalues --- 0.08825 0.09797 0.10149 0.10790 0.11122 Eigenvalues --- 0.12146 0.14855 0.16720 0.17680 0.20143 Eigenvalues --- 0.21413 0.23061 0.25510 0.25753 0.27198 Eigenvalues --- 0.29882 0.30763 0.37443 0.38478 0.38707 Eigenvalues --- 0.38837 0.39238 0.39414 0.39456 0.39564 Eigenvalues --- 0.39690 0.39899 0.39936 0.40849 0.42374 Eigenvalues --- 0.54640 0.60159 0.62440 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D67 D30 1 -0.65311 -0.48247 0.13879 0.13605 0.13387 D35 D1 D13 D73 D4 1 -0.13060 -0.12885 0.12619 -0.12032 -0.11423 RFO step: Lambda0=9.751899956D-07 Lambda=-3.58623871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05789655 RMS(Int)= 0.00205139 Iteration 2 RMS(Cart)= 0.00226756 RMS(Int)= 0.00052246 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00052244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62916 0.00036 0.00000 0.00549 0.00603 2.63519 R2 2.64917 -0.00034 0.00000 -0.00677 -0.00578 2.64339 R3 2.05562 0.00000 0.00000 -0.00020 -0.00020 2.05542 R4 2.85914 -0.00022 0.00000 -0.00208 -0.00246 2.85667 R5 2.05544 -0.00015 0.00000 -0.00051 -0.00051 2.05494 R6 4.51729 -0.00071 0.00000 -0.16184 -0.16197 4.35532 R7 2.65511 -0.00476 0.00000 -0.03270 -0.03230 2.62281 R8 2.87308 -0.00048 0.00000 -0.00733 -0.00760 2.86548 R9 2.05448 -0.00004 0.00000 0.00043 0.00043 2.05491 R10 4.11204 -0.00032 0.00000 0.08727 0.08734 4.19938 R11 2.05535 -0.00016 0.00000 0.00013 0.00013 2.05548 R12 2.06611 -0.00021 0.00000 -0.00159 -0.00159 2.06452 R13 2.07545 -0.00009 0.00000 -0.00022 -0.00022 2.07523 R14 2.93450 -0.00079 0.00000 0.00698 0.00607 2.94057 R15 2.06573 0.00001 0.00000 0.00080 0.00080 2.06653 R16 2.07513 -0.00014 0.00000 -0.00011 -0.00011 2.07502 R17 2.04379 -0.00007 0.00000 -0.00227 -0.00227 2.04152 R18 2.63953 0.00337 0.00000 0.01028 0.01012 2.64965 R19 2.82079 -0.00039 0.00000 -0.02192 -0.02188 2.79891 R20 2.03961 0.00015 0.00000 0.00069 0.00069 2.04030 R21 2.77233 0.00059 0.00000 0.01302 0.01293 2.78526 R22 2.68438 -0.00284 0.00000 -0.07472 -0.07463 2.60975 R23 2.27323 -0.00326 0.00000 0.00382 0.00382 2.27705 R24 2.60336 0.00577 0.00000 0.10092 0.10094 2.70430 R25 2.28449 -0.00820 0.00000 -0.02970 -0.02970 2.25479 A1 2.08064 -0.00098 0.00000 -0.01414 -0.01473 2.06591 A2 2.08722 0.00066 0.00000 0.00484 0.00478 2.09200 A3 2.09167 0.00030 0.00000 0.00160 0.00163 2.09330 A4 2.11442 -0.00048 0.00000 -0.01116 -0.01303 2.10139 A5 2.08642 0.00038 0.00000 0.00345 0.00394 2.09036 A6 1.59544 0.00018 0.00000 0.03892 0.03901 1.63445 A7 2.03316 -0.00004 0.00000 -0.00753 -0.00739 2.02577 A8 1.67429 0.00046 0.00000 0.03631 0.03634 1.71063 A9 1.73842 -0.00022 0.00000 -0.03076 -0.03047 1.70795 A10 2.03035 -0.00010 0.00000 0.02146 0.02087 2.05122 A11 2.08697 -0.00018 0.00000 -0.00379 -0.00344 2.08354 A12 1.69813 0.00043 0.00000 -0.00347 -0.00376 1.69437 A13 2.02780 0.00020 0.00000 -0.00091 -0.00118 2.02662 A14 1.79052 0.00017 0.00000 -0.02730 -0.02687 1.76365 A15 1.71953 -0.00046 0.00000 -0.00051 -0.00045 1.71907 A16 2.05560 0.00153 0.00000 0.01022 0.00966 2.06526 A17 2.09460 -0.00086 0.00000 -0.00653 -0.00624 2.08836 A18 2.10778 -0.00066 0.00000 -0.00590 -0.00566 2.10212 A19 1.92958 0.00004 0.00000 0.00180 0.00248 1.93206 A20 1.88373 0.00013 0.00000 -0.01013 -0.00959 1.87415 A21 1.95758 -0.00014 0.00000 0.00541 0.00338 1.96096 A22 1.82658 0.00004 0.00000 0.00370 0.00340 1.82998 A23 1.94623 0.00025 0.00000 0.00468 0.00498 1.95121 A24 1.91452 -0.00030 0.00000 -0.00629 -0.00542 1.90910 A25 1.95851 0.00022 0.00000 0.00345 0.00131 1.95982 A26 1.94243 0.00010 0.00000 -0.00153 -0.00085 1.94158 A27 1.84990 -0.00029 0.00000 -0.00083 -0.00020 1.84970 A28 1.94430 0.00000 0.00000 0.00367 0.00423 1.94853 A29 1.90430 -0.00013 0.00000 0.00301 0.00369 1.90799 A30 1.85880 0.00007 0.00000 -0.00856 -0.00889 1.84991 A31 1.57107 0.00057 0.00000 0.01184 0.01231 1.58338 A32 1.92547 -0.00064 0.00000 -0.03492 -0.03606 1.88941 A33 1.79800 0.00056 0.00000 -0.01624 -0.01525 1.78275 A34 2.18898 -0.00001 0.00000 0.01293 0.01295 2.20194 A35 2.05540 0.00002 0.00000 0.00362 0.00322 2.05862 A36 1.85716 -0.00029 0.00000 0.00700 0.00645 1.86361 A37 1.79872 -0.00033 0.00000 0.03811 0.03783 1.83655 A38 1.59583 0.00017 0.00000 0.00936 0.00991 1.60574 A39 1.71329 0.00027 0.00000 -0.01977 -0.02000 1.69329 A40 2.21897 -0.00035 0.00000 -0.01858 -0.01943 2.19954 A41 1.88798 0.00020 0.00000 -0.00030 -0.00001 1.88797 A42 2.09051 0.00012 0.00000 0.00574 0.00595 2.09646 A43 1.87794 0.00057 0.00000 0.01237 0.01151 1.88945 A44 2.29418 0.00047 0.00000 -0.02214 -0.02170 2.27247 A45 2.11082 -0.00104 0.00000 0.00982 0.01023 2.12106 A46 1.89800 -0.00102 0.00000 -0.02360 -0.02424 1.87376 A47 2.25309 0.00106 0.00000 0.03740 0.03771 2.29081 A48 2.13184 -0.00005 0.00000 -0.01371 -0.01339 2.11845 A49 1.90118 0.00052 0.00000 0.00221 0.00121 1.90240 D1 -0.56696 0.00002 0.00000 -0.04428 -0.04373 -0.61069 D2 2.91798 0.00053 0.00000 0.00860 0.00911 2.92709 D3 1.13990 0.00062 0.00000 0.02100 0.02087 1.16077 D4 2.80686 0.00005 0.00000 -0.00729 -0.00696 2.79990 D5 0.00862 0.00056 0.00000 0.04558 0.04588 0.05450 D6 -1.76946 0.00066 0.00000 0.05798 0.05764 -1.71182 D7 0.04341 -0.00036 0.00000 -0.01462 -0.01468 0.02873 D8 -2.86075 -0.00031 0.00000 -0.00359 -0.00378 -2.86453 D9 2.95217 -0.00035 0.00000 -0.05127 -0.05106 2.90111 D10 0.04801 -0.00029 0.00000 -0.04024 -0.04015 0.00785 D11 2.52216 0.00064 0.00000 0.12753 0.12714 2.64931 D12 -1.77287 0.00078 0.00000 0.12724 0.12715 -1.64572 D13 0.33804 0.00039 0.00000 0.11599 0.11612 0.45416 D14 -0.95280 0.00023 0.00000 0.07829 0.07836 -0.87444 D15 1.03535 0.00037 0.00000 0.07800 0.07837 1.11372 D16 -3.13692 -0.00001 0.00000 0.06675 0.06734 -3.06958 D17 0.85952 0.00022 0.00000 0.06103 0.06128 0.92080 D18 2.84767 0.00036 0.00000 0.06074 0.06129 2.90896 D19 -1.32460 -0.00002 0.00000 0.04949 0.05026 -1.27434 D20 -1.16926 0.00081 0.00000 0.04371 0.04371 -1.12555 D21 1.07765 0.00043 0.00000 0.03550 0.03559 1.11325 D22 -3.10481 0.00060 0.00000 0.04079 0.04108 -3.06374 D23 0.95161 0.00039 0.00000 0.04114 0.04171 0.99332 D24 -3.08467 0.00001 0.00000 0.03293 0.03360 -3.05107 D25 -0.98395 0.00018 0.00000 0.03822 0.03908 -0.94487 D26 3.01444 0.00042 0.00000 0.03592 0.03603 3.05047 D27 -1.02184 0.00003 0.00000 0.02770 0.02792 -0.99392 D28 1.07888 0.00021 0.00000 0.03300 0.03340 1.11228 D29 0.66281 0.00024 0.00000 0.00413 0.00388 0.66669 D30 -2.71808 0.00016 0.00000 -0.00705 -0.00718 -2.72527 D31 -3.03936 0.00016 0.00000 0.03505 0.03490 -3.00446 D32 -0.13707 0.00008 0.00000 0.02386 0.02384 -0.11323 D33 -1.22163 -0.00016 0.00000 0.03126 0.03112 -1.19052 D34 1.68065 -0.00024 0.00000 0.02007 0.02006 1.70071 D35 -0.83144 0.00026 0.00000 0.07513 0.07530 -0.75615 D36 -3.02364 0.00001 0.00000 0.06880 0.06932 -2.95432 D37 1.24557 0.00004 0.00000 0.08017 0.08038 1.32595 D38 2.85149 0.00046 0.00000 0.04655 0.04633 2.89782 D39 0.65929 0.00021 0.00000 0.04021 0.04036 0.69964 D40 -1.35469 0.00024 0.00000 0.05159 0.05142 -1.30327 D41 0.99793 0.00083 0.00000 0.06324 0.06257 1.06050 D42 -1.19427 0.00058 0.00000 0.05690 0.05660 -1.13767 D43 3.07494 0.00060 0.00000 0.06828 0.06766 -3.14059 D44 -1.38364 0.00027 0.00000 0.03766 0.03709 -1.34655 D45 0.85351 0.00034 0.00000 0.04735 0.04655 0.90006 D46 2.83013 0.00003 0.00000 0.03285 0.03256 2.86269 D47 2.82035 0.00019 0.00000 0.02344 0.02332 2.84367 D48 -1.22568 0.00027 0.00000 0.03314 0.03279 -1.19290 D49 0.75094 -0.00005 0.00000 0.01863 0.01880 0.76973 D50 0.73673 0.00009 0.00000 0.03271 0.03246 0.76919 D51 2.97389 0.00016 0.00000 0.04241 0.04192 3.01581 D52 -1.33268 -0.00015 0.00000 0.02790 0.02793 -1.30475 D53 0.32479 -0.00067 0.00000 -0.12692 -0.12692 0.19787 D54 2.51597 -0.00036 0.00000 -0.12342 -0.12371 2.39226 D55 -1.71996 -0.00035 0.00000 -0.12988 -0.12982 -1.84978 D56 -1.85014 -0.00080 0.00000 -0.13700 -0.13668 -1.98682 D57 0.34104 -0.00049 0.00000 -0.13349 -0.13346 0.20757 D58 2.38829 -0.00048 0.00000 -0.13995 -0.13958 2.24871 D59 2.41786 -0.00081 0.00000 -0.14043 -0.14044 2.27742 D60 -1.67415 -0.00050 0.00000 -0.13693 -0.13722 -1.81137 D61 0.37310 -0.00049 0.00000 -0.14339 -0.14334 0.22976 D62 0.18060 -0.00045 0.00000 -0.05171 -0.05172 0.12888 D63 -1.59962 -0.00026 0.00000 -0.08801 -0.08745 -1.68707 D64 1.98304 -0.00022 0.00000 -0.05859 -0.05885 1.92419 D65 2.01829 -0.00021 0.00000 -0.05744 -0.05819 1.96010 D66 0.23807 -0.00003 0.00000 -0.09374 -0.09392 0.14415 D67 -2.46246 0.00001 0.00000 -0.06432 -0.06532 -2.52778 D68 -1.75787 -0.00066 0.00000 -0.02043 -0.02121 -1.77908 D69 2.74510 -0.00047 0.00000 -0.05673 -0.05694 2.68816 D70 0.04457 -0.00043 0.00000 -0.02731 -0.02834 0.01622 D71 -2.03226 0.00137 0.00000 0.10468 0.10455 -1.92771 D72 1.08513 0.00104 0.00000 0.10853 0.10901 1.19415 D73 2.55778 0.00038 0.00000 0.09884 0.09779 2.65557 D74 -0.60801 0.00005 0.00000 0.10269 0.10225 -0.50575 D75 -0.00626 0.00079 0.00000 0.06132 0.06036 0.05410 D76 3.11114 0.00046 0.00000 0.06518 0.06482 -3.10722 D77 1.79501 -0.00033 0.00000 0.01750 0.01650 1.81150 D78 -1.32229 -0.00035 0.00000 0.01468 0.01424 -1.30805 D79 -0.06724 -0.00012 0.00000 -0.01601 -0.01664 -0.08388 D80 3.09864 -0.00015 0.00000 -0.01883 -0.01889 3.07975 D81 -2.80593 0.00006 0.00000 0.01795 0.01740 -2.78854 D82 0.35995 0.00003 0.00000 0.01513 0.01514 0.37509 D83 0.06329 0.00063 0.00000 0.05518 0.05507 0.11835 D84 -3.09953 0.00067 0.00000 0.05711 0.05655 -3.04298 D85 -0.03611 -0.00087 0.00000 -0.07208 -0.07203 -0.10814 D86 3.12766 -0.00059 0.00000 -0.07647 -0.07683 3.05083 Item Value Threshold Converged? Maximum Force 0.008203 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.211780 0.001800 NO RMS Displacement 0.057882 0.001200 NO Predicted change in Energy=-2.658673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733892 -2.336013 0.669342 2 6 0 0.432387 -1.936121 -0.632103 3 6 0 -0.837722 -0.700745 1.432016 4 6 0 0.092580 -1.686835 1.729526 5 1 0 1.616274 -2.943147 0.858668 6 1 0 0.485484 -1.787357 2.738801 7 6 0 -0.966985 -1.490774 -0.990740 8 1 0 -0.945184 -0.778138 -1.818521 9 1 0 -1.498427 -2.366280 -1.387007 10 6 0 -1.741593 -0.927994 0.235906 11 1 0 -2.296818 -0.021054 -0.019165 12 1 0 -2.492190 -1.661342 0.559213 13 1 0 -1.251096 -0.097168 2.236551 14 1 0 1.052411 -2.275429 -1.458502 15 6 0 0.593354 0.786281 0.607994 16 1 0 0.910934 1.053648 1.605370 17 6 0 1.375282 0.150090 -0.366600 18 1 0 2.357901 -0.271432 -0.216633 19 6 0 0.994881 0.688725 -1.684757 20 6 0 -0.305756 1.720393 -0.108070 21 8 0 -0.070882 1.549296 -1.509310 22 8 0 -1.120299 2.493257 0.295523 23 8 0 1.450594 0.464729 -2.777502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394481 0.000000 3 C 2.392852 2.720278 0.000000 4 C 1.398822 2.398937 1.387929 0.000000 5 H 1.087683 2.153622 3.373305 2.158323 0.000000 6 H 2.155317 3.374602 2.153900 1.087711 2.479805 7 C 2.522555 1.511687 2.551587 2.925912 3.493268 8 H 3.381676 2.155508 3.253233 3.806746 4.291348 9 H 3.035249 2.117301 3.340274 3.564509 3.882936 10 C 2.880696 2.548715 1.516345 2.484135 3.965343 11 H 3.875342 3.389946 2.167225 3.397346 4.962006 12 H 3.297713 3.169840 2.102806 2.837483 4.314182 13 H 3.377684 3.800663 1.087410 2.142330 4.268485 14 H 2.152405 1.087426 3.795698 3.381012 2.476503 15 C 3.126058 2.995868 2.222215 2.761324 3.875285 16 H 3.520979 3.764838 2.483091 2.862754 4.126674 17 C 2.768622 2.304738 2.975958 3.068120 3.335787 18 H 2.772157 2.579032 3.621375 3.304933 2.973944 19 C 3.841737 2.883453 3.873414 4.256144 4.477236 20 C 4.259069 3.766903 2.918349 3.891610 5.135892 21 O 4.526568 3.629174 3.781815 4.581410 5.351249 22 O 5.186484 4.784424 3.401928 4.582642 6.112320 23 O 4.498728 3.376916 4.931000 5.175590 4.986261 6 7 8 9 10 6 H 0.000000 7 C 4.013365 0.000000 8 H 4.882061 1.092496 0.000000 9 H 4.614472 1.098167 1.736225 0.000000 10 C 3.458737 1.556084 2.208482 2.182119 0.000000 11 H 4.297372 2.207371 2.374399 2.829930 1.093561 12 H 3.692292 2.181214 2.971009 2.296144 1.098054 13 H 2.474814 3.526792 4.123216 4.282548 2.221134 14 H 4.263446 2.216404 2.522277 2.553456 3.534552 15 C 3.342991 3.189919 3.271464 4.277174 2.920474 16 H 3.088200 4.091509 4.303910 5.143466 3.583048 17 C 3.766823 2.927148 2.890371 3.953676 3.352639 18 H 3.812947 3.625038 3.705829 4.541963 4.176328 19 C 5.094932 3.013436 2.435864 3.954529 3.713626 20 C 4.586397 3.395279 3.094700 4.445114 3.032145 21 O 5.430400 3.211532 2.505387 4.169482 3.460350 22 O 5.183802 4.189329 3.898957 5.156451 3.477717 23 O 6.035970 3.586251 2.864282 4.317964 4.605471 11 12 13 14 15 11 H 0.000000 12 H 1.750210 0.000000 13 H 2.487484 2.607760 0.000000 14 H 4.286167 4.124617 4.868715 0.000000 15 C 3.065651 3.938759 2.614322 3.722259 0.000000 16 H 3.752835 4.477372 2.529257 4.526597 1.080325 17 C 3.692468 4.369869 3.706130 2.679485 1.402136 18 H 4.665629 5.104622 4.367304 2.694912 2.216392 19 C 3.756763 4.766328 4.586796 2.973334 2.329688 20 C 2.646672 4.081898 3.113590 4.431126 1.481118 21 O 3.105048 4.522136 4.258548 3.986589 2.346567 22 O 2.793740 4.383185 3.239599 5.526087 2.438855 23 O 4.678409 5.585641 5.723250 3.067047 3.507113 16 17 18 19 20 16 H 0.000000 17 C 2.218266 0.000000 18 H 2.677545 1.079681 0.000000 19 C 3.311367 1.473897 2.221512 0.000000 20 C 2.204713 2.314861 3.327795 2.289528 0.000000 21 O 3.303160 2.314078 3.299250 1.381019 1.431054 22 O 2.813198 3.486656 4.472548 3.413478 1.193183 23 O 4.455068 2.432513 2.814817 1.204965 3.433268 21 22 23 21 O 0.000000 22 O 2.291236 0.000000 23 O 2.258204 4.490869 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 2.259928 -0.947698 -0.582377 2 6 0 1.267482 -1.412911 0.279716 3 6 0 1.518815 1.271590 -0.081121 4 6 0 2.375340 0.432291 -0.779897 5 1 0 2.749221 -1.636835 -1.267020 6 1 0 2.949248 0.809037 -1.623584 7 6 0 0.890912 -0.620883 1.511010 8 1 0 -0.150371 -0.805375 1.785309 9 1 0 1.477654 -1.019265 2.349459 10 6 0 1.185575 0.898577 1.350353 11 1 0 0.367634 1.511375 1.739360 12 1 0 2.070217 1.161943 1.945139 13 1 0 1.504252 2.333481 -0.314860 14 1 0 1.022682 -2.472238 0.299578 15 6 0 -0.353422 0.680588 -1.122123 16 1 0 -0.082093 1.279648 -1.979217 17 6 0 -0.452411 -0.717630 -1.087897 18 1 0 -0.152191 -1.394884 -1.873330 19 6 0 -1.558796 -1.078135 -0.183287 20 6 0 -1.395923 1.205433 -0.210290 21 8 0 -2.038399 0.079874 0.396551 22 8 0 -1.713402 2.323048 0.061427 23 8 0 -2.020856 -2.157200 0.088851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008673 0.8632429 0.6633144 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8741022896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 -0.021371 0.003453 -0.017365 Ang= -3.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677762105 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612205 0.000007617 -0.000990080 2 6 0.002701900 0.002493491 -0.000783849 3 6 -0.005704577 0.005307399 -0.000965789 4 6 0.005231270 -0.004549559 0.003167922 5 1 -0.000320709 -0.000344717 0.000157060 6 1 0.000044942 -0.000209454 0.000098116 7 6 -0.001772114 -0.000900293 -0.000041400 8 1 -0.000613662 -0.000362371 -0.000257117 9 1 0.000252248 -0.000439135 0.000870788 10 6 -0.000111987 0.000222431 -0.000722719 11 1 0.000758793 0.000404875 -0.000237288 12 1 -0.000284872 0.000296899 -0.000460327 13 1 -0.000225588 0.000032568 0.000025871 14 1 -0.000139196 -0.000747506 0.000173806 15 6 -0.001476047 -0.000473868 0.000260737 16 1 0.000909976 -0.000477966 0.000415626 17 6 0.000173157 -0.004684231 0.001900110 18 1 0.000660403 0.000983200 -0.000720991 19 6 0.005310035 -0.001137525 -0.002105463 20 6 0.008992543 -0.008313065 -0.013725225 21 8 -0.009143367 0.007426450 0.011062459 22 8 -0.006220055 0.006399366 0.002519732 23 8 0.000364702 -0.000934608 0.000358022 ------------------------------------------------------------------- Cartesian Forces: Max 0.013725225 RMS 0.003602005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010231079 RMS 0.001488266 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 --- -0.03534 -0.00314 0.00426 0.00761 0.01018 Eigenvalues --- 0.01257 0.01370 0.01442 0.01603 0.01977 Eigenvalues --- 0.02337 0.02599 0.02764 0.03068 0.03159 Eigenvalues --- 0.03734 0.03850 0.04093 0.04288 0.04493 Eigenvalues --- 0.04679 0.04929 0.05034 0.05166 0.06435 Eigenvalues --- 0.07370 0.07753 0.07950 0.08380 0.08660 Eigenvalues --- 0.08955 0.09671 0.10117 0.10742 0.11095 Eigenvalues --- 0.12123 0.14801 0.16726 0.17687 0.20166 Eigenvalues --- 0.21330 0.23000 0.25332 0.25719 0.27230 Eigenvalues --- 0.29734 0.30552 0.37362 0.38476 0.38701 Eigenvalues --- 0.38831 0.39227 0.39413 0.39448 0.39561 Eigenvalues --- 0.39690 0.39898 0.39918 0.40782 0.42326 Eigenvalues --- 0.54402 0.60206 0.62524 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D29 D1 1 -0.63796 -0.50326 0.14045 0.13859 -0.13335 D30 D67 D35 D4 D12 1 0.13323 0.12728 -0.11966 -0.11486 0.10983 RFO step: Lambda0=1.683883358D-04 Lambda=-6.45192524D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.06347999 RMS(Int)= 0.00240694 Iteration 2 RMS(Cart)= 0.00252191 RMS(Int)= 0.00056866 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00056864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 0.00067 0.00000 -0.00624 -0.00599 2.62920 R2 2.64339 0.00081 0.00000 0.00683 0.00758 2.65097 R3 2.05542 -0.00004 0.00000 0.00008 0.00008 2.05550 R4 2.85667 0.00170 0.00000 0.00142 0.00135 2.85803 R5 2.05494 0.00002 0.00000 0.00080 0.00080 2.05574 R6 4.35532 -0.00041 0.00000 -0.08061 -0.08048 4.27485 R7 2.62281 0.00712 0.00000 0.00914 0.00959 2.63240 R8 2.86548 0.00055 0.00000 -0.01446 -0.01484 2.85064 R9 2.05491 0.00012 0.00000 -0.00049 -0.00049 2.05441 R10 4.19938 -0.00051 0.00000 0.17216 0.17194 4.37132 R11 2.05548 0.00013 0.00000 0.00025 0.00025 2.05573 R12 2.06452 -0.00005 0.00000 -0.00117 -0.00117 2.06335 R13 2.07523 -0.00009 0.00000 -0.00081 -0.00081 2.07442 R14 2.94057 -0.00009 0.00000 0.00784 0.00727 2.94784 R15 2.06653 0.00001 0.00000 -0.00080 -0.00080 2.06573 R16 2.07502 -0.00014 0.00000 0.00169 0.00169 2.07671 R17 2.04152 0.00053 0.00000 -0.00122 -0.00122 2.04030 R18 2.64965 0.00048 0.00000 -0.00926 -0.00901 2.64064 R19 2.79891 0.00158 0.00000 0.00444 0.00485 2.80376 R20 2.04030 0.00012 0.00000 0.00158 0.00158 2.04188 R21 2.78526 0.00125 0.00000 0.00780 0.00764 2.79291 R22 2.60975 0.00770 0.00000 0.11423 0.11365 2.72340 R23 2.27705 -0.00001 0.00000 -0.01842 -0.01842 2.25863 R24 2.70430 -0.01023 0.00000 -0.13388 -0.13398 2.57032 R25 2.25479 0.00924 0.00000 0.03960 0.03960 2.29439 A1 2.06591 0.00053 0.00000 -0.00029 -0.00077 2.06514 A2 2.09200 -0.00007 0.00000 0.00559 0.00581 2.09781 A3 2.09330 -0.00037 0.00000 -0.00606 -0.00576 2.08755 A4 2.10139 0.00004 0.00000 -0.01544 -0.01725 2.08414 A5 2.09036 -0.00026 0.00000 -0.00259 -0.00283 2.08753 A6 1.63445 -0.00010 0.00000 0.02951 0.02971 1.66416 A7 2.02577 0.00001 0.00000 -0.00663 -0.00702 2.01875 A8 1.71063 0.00021 0.00000 0.03392 0.03416 1.74479 A9 1.70795 0.00047 0.00000 0.00040 0.00056 1.70851 A10 2.05122 -0.00011 0.00000 0.02802 0.02606 2.07728 A11 2.08354 0.00008 0.00000 0.00382 0.00321 2.08674 A12 1.69437 -0.00081 0.00000 -0.03473 -0.03420 1.66017 A13 2.02662 0.00018 0.00000 0.00545 0.00497 2.03159 A14 1.76365 0.00029 0.00000 -0.03492 -0.03476 1.72888 A15 1.71907 0.00026 0.00000 -0.00281 -0.00256 1.71651 A16 2.06526 -0.00127 0.00000 0.00160 0.00129 2.06655 A17 2.08836 0.00044 0.00000 -0.00188 -0.00167 2.08669 A18 2.10212 0.00080 0.00000 -0.00010 0.00004 2.10217 A19 1.93206 -0.00014 0.00000 0.00898 0.00965 1.94171 A20 1.87415 -0.00028 0.00000 -0.02171 -0.02096 1.85318 A21 1.96096 0.00082 0.00000 0.00939 0.00706 1.96802 A22 1.82998 0.00022 0.00000 0.00805 0.00776 1.83774 A23 1.95121 -0.00066 0.00000 -0.00066 -0.00019 1.95102 A24 1.90910 0.00002 0.00000 -0.00545 -0.00469 1.90440 A25 1.95982 -0.00001 0.00000 0.00804 0.00536 1.96518 A26 1.94158 0.00014 0.00000 -0.00464 -0.00366 1.93792 A27 1.84970 0.00005 0.00000 -0.00021 0.00047 1.85017 A28 1.94853 -0.00015 0.00000 0.00126 0.00187 1.95040 A29 1.90799 -0.00012 0.00000 -0.00102 -0.00007 1.90792 A30 1.84991 0.00011 0.00000 -0.00420 -0.00462 1.84529 A31 1.58338 -0.00025 0.00000 0.00501 0.00557 1.58895 A32 1.88941 0.00056 0.00000 -0.02467 -0.02571 1.86371 A33 1.78275 0.00004 0.00000 -0.02350 -0.02366 1.75909 A34 2.20194 -0.00026 0.00000 -0.00590 -0.00673 2.19521 A35 2.05862 0.00016 0.00000 0.03410 0.03398 2.09260 A36 1.86361 -0.00008 0.00000 -0.00228 -0.00218 1.86143 A37 1.83655 0.00011 0.00000 0.02948 0.02843 1.86498 A38 1.60574 -0.00032 0.00000 0.01800 0.01815 1.62389 A39 1.69329 0.00133 0.00000 0.00322 0.00412 1.69740 A40 2.19954 0.00097 0.00000 0.01105 0.00972 2.20927 A41 1.88797 -0.00167 0.00000 -0.01210 -0.01193 1.87604 A42 2.09646 0.00025 0.00000 -0.02437 -0.02497 2.07149 A43 1.88945 -0.00061 0.00000 -0.01652 -0.01702 1.87242 A44 2.27247 -0.00081 0.00000 0.02276 0.02298 2.29545 A45 2.12106 0.00142 0.00000 -0.00649 -0.00628 2.11478 A46 1.87376 0.00305 0.00000 0.04443 0.04474 1.91851 A47 2.29081 -0.00078 0.00000 -0.03985 -0.04000 2.25081 A48 2.11845 -0.00226 0.00000 -0.00464 -0.00482 2.11363 A49 1.90240 -0.00072 0.00000 -0.01699 -0.01752 1.88487 D1 -0.61069 -0.00004 0.00000 -0.03311 -0.03254 -0.64324 D2 2.92709 0.00059 0.00000 0.03950 0.03983 2.96692 D3 1.16077 0.00015 0.00000 0.02192 0.02194 1.18271 D4 2.79990 -0.00037 0.00000 -0.02904 -0.02868 2.77122 D5 0.05450 0.00025 0.00000 0.04358 0.04368 0.09819 D6 -1.71182 -0.00019 0.00000 0.02599 0.02580 -1.68602 D7 0.02873 -0.00010 0.00000 0.00393 0.00391 0.03264 D8 -2.86453 -0.00011 0.00000 0.00558 0.00536 -2.85917 D9 2.90111 0.00029 0.00000 0.00170 0.00190 2.90301 D10 0.00785 0.00028 0.00000 0.00335 0.00335 0.01121 D11 2.64931 0.00053 0.00000 0.12088 0.12044 2.76975 D12 -1.64572 0.00056 0.00000 0.12301 0.12284 -1.52288 D13 0.45416 0.00088 0.00000 0.10760 0.10752 0.56169 D14 -0.87444 -0.00013 0.00000 0.05183 0.05186 -0.82258 D15 1.11372 -0.00010 0.00000 0.05395 0.05426 1.16798 D16 -3.06958 0.00022 0.00000 0.03854 0.03895 -3.03063 D17 0.92080 0.00052 0.00000 0.06870 0.06887 0.98967 D18 2.90896 0.00054 0.00000 0.07082 0.07127 2.98022 D19 -1.27434 0.00087 0.00000 0.05541 0.05595 -1.21839 D20 -1.12555 -0.00079 0.00000 0.04517 0.04560 -1.07995 D21 1.11325 0.00015 0.00000 0.07136 0.07171 1.18495 D22 -3.06374 0.00050 0.00000 0.04996 0.04995 -3.01379 D23 0.99332 -0.00074 0.00000 0.04085 0.04118 1.03449 D24 -3.05107 0.00020 0.00000 0.06704 0.06729 -2.98379 D25 -0.94487 0.00055 0.00000 0.04564 0.04553 -0.89934 D26 3.05047 -0.00058 0.00000 0.04190 0.04222 3.09269 D27 -0.99392 0.00037 0.00000 0.06808 0.06833 -0.92559 D28 1.11228 0.00071 0.00000 0.04669 0.04657 1.15885 D29 0.66669 -0.00002 0.00000 -0.03892 -0.03973 0.62696 D30 -2.72527 -0.00007 0.00000 -0.04085 -0.04144 -2.76671 D31 -3.00446 0.00031 0.00000 0.03740 0.03707 -2.96739 D32 -0.11323 0.00026 0.00000 0.03547 0.03536 -0.07787 D33 -1.19052 0.00014 0.00000 0.01389 0.01413 -1.17639 D34 1.70071 0.00009 0.00000 0.01196 0.01241 1.71313 D35 -0.75615 0.00052 0.00000 0.11480 0.11485 -0.64129 D36 -2.95432 0.00062 0.00000 0.11053 0.11109 -2.84323 D37 1.32595 0.00040 0.00000 0.11791 0.11808 1.44403 D38 2.89782 0.00022 0.00000 0.04175 0.04124 2.93906 D39 0.69964 0.00032 0.00000 0.03748 0.03748 0.73712 D40 -1.30327 0.00010 0.00000 0.04486 0.04447 -1.25881 D41 1.06050 -0.00030 0.00000 0.06280 0.06199 1.12250 D42 -1.13767 -0.00020 0.00000 0.05853 0.05823 -1.07944 D43 -3.14059 -0.00043 0.00000 0.06591 0.06522 -3.07537 D44 -1.34655 0.00043 0.00000 0.06470 0.06478 -1.28177 D45 0.90006 0.00019 0.00000 0.05351 0.05287 0.95294 D46 2.86269 0.00032 0.00000 0.03138 0.03163 2.89432 D47 2.84367 0.00071 0.00000 0.05450 0.05468 2.89836 D48 -1.19290 0.00048 0.00000 0.04331 0.04278 -1.15012 D49 0.76973 0.00061 0.00000 0.02118 0.02153 0.79126 D50 0.76919 0.00036 0.00000 0.05932 0.05944 0.82863 D51 3.01581 0.00013 0.00000 0.04813 0.04753 3.06333 D52 -1.30475 0.00026 0.00000 0.02600 0.02628 -1.27847 D53 0.19787 -0.00050 0.00000 -0.13852 -0.13866 0.05921 D54 2.39226 -0.00044 0.00000 -0.13742 -0.13785 2.25441 D55 -1.84978 -0.00047 0.00000 -0.14247 -0.14247 -1.99225 D56 -1.98682 -0.00043 0.00000 -0.15729 -0.15704 -2.14386 D57 0.20757 -0.00037 0.00000 -0.15619 -0.15624 0.05134 D58 2.24871 -0.00041 0.00000 -0.16124 -0.16085 2.08786 D59 2.27742 -0.00032 0.00000 -0.16342 -0.16355 2.11387 D60 -1.81137 -0.00026 0.00000 -0.16232 -0.16275 -1.97412 D61 0.22976 -0.00030 0.00000 -0.16738 -0.16736 0.06240 D62 0.12888 -0.00027 0.00000 -0.06004 -0.05963 0.06925 D63 -1.68707 -0.00038 0.00000 -0.11302 -0.11279 -1.79986 D64 1.92419 0.00067 0.00000 -0.04900 -0.04816 1.87603 D65 1.96010 -0.00027 0.00000 -0.07728 -0.07698 1.88312 D66 0.14415 -0.00038 0.00000 -0.13026 -0.13014 0.01401 D67 -2.52778 0.00067 0.00000 -0.06623 -0.06550 -2.59328 D68 -1.77908 -0.00052 0.00000 -0.02150 -0.02116 -1.80024 D69 2.68816 -0.00063 0.00000 -0.07448 -0.07432 2.61384 D70 0.01622 0.00042 0.00000 -0.01045 -0.00968 0.00654 D71 -1.92771 -0.00057 0.00000 0.06733 0.06841 -1.85930 D72 1.19415 -0.00021 0.00000 0.06404 0.06449 1.25864 D73 2.65557 -0.00035 0.00000 0.06496 0.06626 2.72184 D74 -0.50575 0.00001 0.00000 0.06168 0.06235 -0.44341 D75 0.05410 0.00003 0.00000 0.02926 0.02973 0.08384 D76 -3.10722 0.00040 0.00000 0.02597 0.02581 -3.08141 D77 1.81150 0.00001 0.00000 0.02495 0.02468 1.83618 D78 -1.30805 0.00020 0.00000 0.03849 0.03805 -1.27000 D79 -0.08388 -0.00023 0.00000 -0.00522 -0.00465 -0.08853 D80 3.07975 -0.00003 0.00000 0.00832 0.00873 3.08847 D81 -2.78854 0.00047 0.00000 0.04334 0.04334 -2.74520 D82 0.37509 0.00067 0.00000 0.05689 0.05671 0.43180 D83 0.11835 0.00030 0.00000 0.02363 0.02296 0.14131 D84 -3.04298 0.00009 0.00000 0.01196 0.01172 -3.03126 D85 -0.10814 -0.00011 0.00000 -0.03188 -0.03147 -0.13962 D86 3.05083 -0.00045 0.00000 -0.02843 -0.02737 3.02345 Item Value Threshold Converged? Maximum Force 0.010231 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.254805 0.001800 NO RMS Displacement 0.063454 0.001200 NO Predicted change in Energy=-4.617933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745839 -2.326628 0.683265 2 6 0 0.470863 -1.915904 -0.617290 3 6 0 -0.889482 -0.733026 1.427390 4 6 0 0.060548 -1.703640 1.736924 5 1 0 1.636117 -2.914770 0.894549 6 1 0 0.432488 -1.806335 2.754037 7 6 0 -0.944914 -1.540252 -0.993884 8 1 0 -0.962814 -0.902890 -1.880250 9 1 0 -1.438256 -2.472640 -1.297677 10 6 0 -1.736568 -0.906130 0.191256 11 1 0 -2.209103 0.036877 -0.095792 12 1 0 -2.558941 -1.575988 0.478799 13 1 0 -1.313097 -0.124372 2.222365 14 1 0 1.099668 -2.262357 -1.434595 15 6 0 0.639043 0.798683 0.609844 16 1 0 0.983867 1.017621 1.609279 17 6 0 1.373690 0.144997 -0.382944 18 1 0 2.378110 -0.242540 -0.290900 19 6 0 0.939601 0.688295 -1.687056 20 6 0 -0.264246 1.748385 -0.085464 21 8 0 -0.154531 1.590942 -1.432014 22 8 0 -1.034620 2.557020 0.390740 23 8 0 1.315757 0.471241 -2.800581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391312 0.000000 3 C 2.401575 2.725886 0.000000 4 C 1.402831 2.399112 1.393004 0.000000 5 H 1.087726 2.154346 3.379730 2.158437 0.000000 6 H 2.158006 3.373325 2.158608 1.087844 2.476903 7 C 2.507959 1.512403 2.552892 2.914612 3.480977 8 H 3.393837 2.162567 3.312811 3.843490 4.301350 9 H 2.952240 2.101813 3.279238 3.470818 3.801724 10 C 2.902108 2.558543 1.508492 2.500948 3.988015 11 H 3.863259 3.356715 2.157368 3.396994 4.947597 12 H 3.395119 3.239856 2.097023 2.908762 4.423087 13 H 3.384963 3.802070 1.087149 2.148637 4.271683 14 H 2.148175 1.087848 3.806118 3.383854 2.477566 15 C 3.127996 2.983810 2.313201 2.804743 3.855508 16 H 3.478241 3.718380 2.570464 2.876468 4.049687 17 C 2.764042 2.262151 3.028231 3.104133 3.326114 18 H 2.820767 2.558177 3.724279 3.408515 3.016066 19 C 3.840016 2.854113 3.881426 4.268222 4.486858 20 C 4.268132 3.774949 2.972718 3.917023 5.129993 21 O 4.542293 3.654157 3.757283 4.576319 5.377802 22 O 5.206306 4.825935 3.452551 4.600524 6.109594 23 O 4.504449 3.343511 4.918240 5.186001 5.022120 6 7 8 9 10 6 H 0.000000 7 C 4.001868 0.000000 8 H 4.923382 1.091877 0.000000 9 H 4.512209 1.097736 1.740561 0.000000 10 C 3.476064 1.559931 2.211299 2.181712 0.000000 11 H 4.300809 2.211805 2.370799 2.887284 1.093137 12 H 3.765424 2.185212 2.926737 2.283809 1.098948 13 H 2.481681 3.533346 4.190494 4.233287 2.217178 14 H 4.265879 2.212685 2.510098 2.550299 3.539347 15 C 3.380288 3.248303 3.414946 4.319185 2.953832 16 H 3.096646 4.127877 4.433367 5.147717 3.621101 17 C 3.812376 2.930740 2.966351 3.949152 3.332908 18 H 3.937326 3.636033 3.758174 4.533387 4.195641 19 C 5.118950 2.999717 2.487644 3.974585 3.637598 20 C 4.602634 3.479033 3.276967 4.545857 3.048074 21 O 5.423016 3.258994 2.659593 4.263648 3.372420 22 O 5.174596 4.325837 4.139266 5.320822 3.539199 23 O 6.068056 3.524329 2.815516 4.302295 4.490538 11 12 13 14 15 11 H 0.000000 12 H 1.747533 0.000000 13 H 2.490518 2.588308 0.000000 14 H 4.245803 4.185403 4.875015 0.000000 15 C 3.031535 3.985389 2.695014 3.709700 0.000000 16 H 3.750225 4.533903 2.637435 4.476253 1.079680 17 C 3.595908 4.378353 3.752202 2.641290 1.397369 18 H 4.599855 5.171556 4.467155 2.649928 2.218071 19 C 3.587590 4.696562 4.584609 2.965755 2.319109 20 C 2.590721 4.078660 3.151727 4.445950 1.483685 21 O 2.902047 4.411557 4.199889 4.052276 2.329510 22 O 2.822631 4.406025 3.259181 5.577941 2.437397 23 O 4.464213 5.473460 5.700493 3.063523 3.492300 16 17 18 19 20 16 H 0.000000 17 C 2.209613 0.000000 18 H 2.672564 1.080517 0.000000 19 C 3.313041 1.477942 2.210207 0.000000 20 C 2.227995 2.311317 3.314821 2.266746 0.000000 21 O 3.297592 2.350907 3.328373 1.441160 1.360155 22 O 2.815826 3.495197 4.466419 3.421537 1.214140 23 O 4.455957 2.440238 2.817194 1.195217 3.391072 21 22 23 21 O 0.000000 22 O 2.242832 0.000000 23 O 2.299663 4.478758 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 2.301066 -0.810793 -0.648433 2 6 0 1.323828 -1.375862 0.164864 3 6 0 1.484160 1.342136 0.033568 4 6 0 2.370489 0.587832 -0.731878 5 1 0 2.816386 -1.419517 -1.388060 6 1 0 2.930574 1.049965 -1.541904 7 6 0 0.963796 -0.702781 1.470506 8 1 0 -0.026872 -1.008236 1.813243 9 1 0 1.663252 -1.095233 2.220018 10 6 0 1.101227 0.849788 1.407069 11 1 0 0.198757 1.351332 1.766164 12 1 0 1.908384 1.171068 2.080095 13 1 0 1.407673 2.413466 -0.134645 14 1 0 1.142273 -2.447576 0.121501 15 6 0 -0.404356 0.683950 -1.128842 16 1 0 -0.126059 1.301467 -1.969635 17 6 0 -0.422108 -0.713202 -1.111818 18 1 0 -0.151033 -1.370613 -1.925357 19 6 0 -1.497778 -1.132522 -0.189095 20 6 0 -1.471896 1.134039 -0.201967 21 8 0 -2.026278 0.060510 0.422708 22 8 0 -1.843151 2.263547 0.044037 23 8 0 -1.912309 -2.214261 0.105098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991044 0.8582975 0.6619838 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6393761215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.016608 -0.000747 -0.021399 Ang= -3.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677542234 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001171323 0.000467854 0.001836586 2 6 0.001381521 -0.001765326 -0.002580805 3 6 0.002954005 0.001118516 0.002538799 4 6 -0.000006056 0.001387571 -0.000729387 5 1 -0.000087369 -0.000126914 -0.000154613 6 1 -0.000496759 -0.000025179 0.000036473 7 6 -0.002268610 -0.000894723 0.001377579 8 1 0.000093101 0.000430675 -0.000492852 9 1 -0.000237170 0.000091502 -0.000055558 10 6 -0.000887270 -0.000903731 -0.001943076 11 1 0.000324037 0.000522412 -0.000001376 12 1 -0.000111322 0.000448549 -0.000962871 13 1 -0.000152859 0.000073464 0.000043785 14 1 0.000194960 -0.000179408 0.000271145 15 6 0.000027037 0.000152821 -0.001635148 16 1 -0.001017563 0.000362665 0.000451705 17 6 -0.000772030 -0.000144990 -0.003168308 18 1 -0.000116457 -0.000636047 0.000232043 19 6 -0.009643153 0.006521357 0.006028096 20 6 -0.014440270 0.013170425 0.022260869 21 8 0.015755893 -0.012640151 -0.017114572 22 8 0.007206897 -0.007669868 -0.002027923 23 8 0.001128115 0.000238528 -0.004210589 ------------------------------------------------------------------- Cartesian Forces: Max 0.022260869 RMS 0.005317044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261056 RMS 0.002067502 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 --- -0.03534 -0.00471 0.00427 0.00765 0.01019 Eigenvalues --- 0.01259 0.01369 0.01443 0.01602 0.01975 Eigenvalues --- 0.02353 0.02600 0.02764 0.03072 0.03159 Eigenvalues --- 0.03754 0.03882 0.04077 0.04302 0.04530 Eigenvalues --- 0.04688 0.04924 0.05031 0.05156 0.06456 Eigenvalues --- 0.07486 0.07798 0.08170 0.08450 0.08671 Eigenvalues --- 0.09645 0.10023 0.10157 0.10739 0.11127 Eigenvalues --- 0.12163 0.14775 0.16731 0.17649 0.20310 Eigenvalues --- 0.21792 0.22918 0.25225 0.25660 0.27247 Eigenvalues --- 0.29538 0.30444 0.37206 0.38471 0.38694 Eigenvalues --- 0.38827 0.39219 0.39408 0.39435 0.39559 Eigenvalues --- 0.39691 0.39894 0.39902 0.40741 0.42296 Eigenvalues --- 0.54280 0.60391 0.62566 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D13 D30 1 0.63845 0.50349 -0.14085 -0.13807 -0.13575 D1 D67 D35 D4 D73 1 0.13167 -0.12790 0.12292 0.11268 0.11228 RFO step: Lambda0=1.011058693D-05 Lambda=-7.63184831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.06441463 RMS(Int)= 0.00234917 Iteration 2 RMS(Cart)= 0.00279054 RMS(Int)= 0.00061695 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00061694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00140 0.00000 0.00348 0.00386 2.63305 R2 2.65097 0.00033 0.00000 -0.00066 -0.00002 2.65095 R3 2.05550 -0.00003 0.00000 0.00033 0.00033 2.05584 R4 2.85803 0.00187 0.00000 0.00513 0.00505 2.86308 R5 2.05574 -0.00003 0.00000 -0.00056 -0.00056 2.05518 R6 4.27485 0.00044 0.00000 -0.04477 -0.04479 4.23005 R7 2.63240 -0.00085 0.00000 -0.00181 -0.00158 2.63082 R8 2.85064 0.00275 0.00000 0.00514 0.00492 2.85555 R9 2.05441 0.00013 0.00000 0.00082 0.00082 2.05523 R10 4.37132 -0.00202 0.00000 0.07190 0.07178 4.44310 R11 2.05573 -0.00013 0.00000 -0.00010 -0.00010 2.05563 R12 2.06335 0.00065 0.00000 0.00325 0.00325 2.06660 R13 2.07442 0.00004 0.00000 0.00029 0.00029 2.07471 R14 2.94784 -0.00019 0.00000 0.00789 0.00749 2.95533 R15 2.06573 0.00031 0.00000 0.00193 0.00193 2.06766 R16 2.07671 -0.00044 0.00000 -0.00081 -0.00081 2.07590 R17 2.04030 0.00017 0.00000 0.00023 0.00023 2.04053 R18 2.64064 0.00337 0.00000 0.00295 0.00338 2.64403 R19 2.80376 -0.00169 0.00000 -0.02712 -0.02651 2.77725 R20 2.04188 0.00014 0.00000 0.00092 0.00092 2.04280 R21 2.79291 -0.00045 0.00000 0.01300 0.01282 2.80572 R22 2.72340 -0.01199 0.00000 -0.13873 -0.13947 2.58393 R23 2.25863 0.00424 0.00000 0.02908 0.02908 2.28772 R24 2.57032 0.01626 0.00000 0.19267 0.19230 2.76262 R25 2.29439 -0.01048 0.00000 -0.04187 -0.04187 2.25252 A1 2.06514 -0.00018 0.00000 0.00081 0.00021 2.06535 A2 2.09781 0.00003 0.00000 0.00317 0.00350 2.10132 A3 2.08755 0.00021 0.00000 -0.00362 -0.00334 2.08420 A4 2.08414 -0.00016 0.00000 -0.01435 -0.01518 2.06896 A5 2.08753 -0.00001 0.00000 -0.00520 -0.00519 2.08234 A6 1.66416 -0.00050 0.00000 0.01935 0.01937 1.68354 A7 2.01875 0.00034 0.00000 0.00345 0.00357 2.02232 A8 1.74479 -0.00028 0.00000 0.00873 0.00848 1.75326 A9 1.70851 0.00040 0.00000 0.00707 0.00742 1.71594 A10 2.07728 -0.00018 0.00000 0.02197 0.02070 2.09798 A11 2.08674 -0.00008 0.00000 0.00086 0.00083 2.08758 A12 1.66017 0.00020 0.00000 -0.01481 -0.01458 1.64559 A13 2.03159 0.00031 0.00000 -0.00071 -0.00084 2.03075 A14 1.72888 0.00002 0.00000 -0.03197 -0.03220 1.69669 A15 1.71651 -0.00035 0.00000 -0.00334 -0.00302 1.71349 A16 2.06655 0.00080 0.00000 0.00574 0.00498 2.07153 A17 2.08669 0.00002 0.00000 0.00266 0.00308 2.08977 A18 2.10217 -0.00076 0.00000 -0.00799 -0.00766 2.09450 A19 1.94171 -0.00034 0.00000 -0.00030 0.00061 1.94232 A20 1.85318 0.00039 0.00000 -0.00959 -0.00886 1.84433 A21 1.96802 0.00010 0.00000 0.00252 -0.00012 1.96790 A22 1.83774 0.00000 0.00000 0.00452 0.00411 1.84185 A23 1.95102 0.00006 0.00000 0.00425 0.00493 1.95595 A24 1.90440 -0.00020 0.00000 -0.00210 -0.00125 1.90315 A25 1.96518 0.00007 0.00000 0.00273 0.00000 1.96518 A26 1.93792 -0.00033 0.00000 -0.01162 -0.01067 1.92725 A27 1.85017 0.00064 0.00000 0.01631 0.01708 1.86725 A28 1.95040 0.00038 0.00000 0.00278 0.00338 1.95378 A29 1.90792 -0.00075 0.00000 0.00071 0.00160 1.90952 A30 1.84529 -0.00002 0.00000 -0.01084 -0.01120 1.83408 A31 1.58895 -0.00028 0.00000 -0.02538 -0.02441 1.56454 A32 1.86371 -0.00021 0.00000 -0.02419 -0.02554 1.83817 A33 1.75909 -0.00036 0.00000 -0.01512 -0.01438 1.74471 A34 2.19521 0.00048 0.00000 0.02805 0.02714 2.22234 A35 2.09260 -0.00125 0.00000 -0.01823 -0.02009 2.07251 A36 1.86143 0.00114 0.00000 0.02434 0.02485 1.88628 A37 1.86498 0.00002 0.00000 0.02919 0.02782 1.89280 A38 1.62389 -0.00016 0.00000 -0.00529 -0.00441 1.61948 A39 1.69740 0.00004 0.00000 0.02058 0.02049 1.71790 A40 2.20927 -0.00054 0.00000 -0.02102 -0.02127 2.18800 A41 1.87604 0.00096 0.00000 -0.00157 -0.00149 1.87455 A42 2.07149 -0.00037 0.00000 0.00080 0.00029 2.07179 A43 1.87242 0.00099 0.00000 0.02690 0.02631 1.89874 A44 2.29545 0.00051 0.00000 -0.03964 -0.03936 2.25610 A45 2.11478 -0.00150 0.00000 0.01292 0.01319 2.12797 A46 1.91851 -0.00641 0.00000 -0.06351 -0.06283 1.85568 A47 2.25081 0.00062 0.00000 0.05218 0.05184 2.30265 A48 2.11363 0.00581 0.00000 0.01135 0.01101 2.12464 A49 1.88487 0.00339 0.00000 0.01297 0.01203 1.89690 D1 -0.64324 0.00052 0.00000 -0.01354 -0.01311 -0.65635 D2 2.96692 0.00001 0.00000 0.02374 0.02374 2.99066 D3 1.18271 -0.00016 0.00000 0.00496 0.00458 1.18729 D4 2.77122 0.00023 0.00000 -0.01444 -0.01408 2.75714 D5 0.09819 -0.00028 0.00000 0.02284 0.02277 0.12096 D6 -1.68602 -0.00045 0.00000 0.00405 0.00361 -1.68241 D7 0.03264 -0.00029 0.00000 -0.01463 -0.01481 0.01783 D8 -2.85917 -0.00046 0.00000 -0.01528 -0.01546 -2.87463 D9 2.90301 -0.00004 0.00000 -0.01265 -0.01276 2.89026 D10 0.01121 -0.00021 0.00000 -0.01330 -0.01341 -0.00220 D11 2.76975 -0.00050 0.00000 0.10166 0.10126 2.87101 D12 -1.52288 -0.00045 0.00000 0.10152 0.10150 -1.42139 D13 0.56169 -0.00039 0.00000 0.09419 0.09423 0.65592 D14 -0.82258 -0.00010 0.00000 0.06379 0.06359 -0.75898 D15 1.16798 -0.00004 0.00000 0.06365 0.06383 1.23181 D16 -3.03063 0.00002 0.00000 0.05632 0.05656 -2.97407 D17 0.98967 0.00031 0.00000 0.07765 0.07786 1.06753 D18 2.98022 0.00036 0.00000 0.07750 0.07809 3.05832 D19 -1.21839 0.00043 0.00000 0.07018 0.07082 -1.14757 D20 -1.07995 0.00064 0.00000 0.07068 0.07139 -1.00856 D21 1.18495 -0.00001 0.00000 0.05475 0.05510 1.24005 D22 -3.01379 -0.00041 0.00000 0.05737 0.05737 -2.95642 D23 1.03449 0.00029 0.00000 0.06274 0.06278 1.09728 D24 -2.98379 -0.00036 0.00000 0.04681 0.04649 -2.93729 D25 -0.89934 -0.00076 0.00000 0.04943 0.04876 -0.85058 D26 3.09269 0.00068 0.00000 0.07045 0.07079 -3.11971 D27 -0.92559 0.00003 0.00000 0.05453 0.05450 -0.87109 D28 1.15885 -0.00037 0.00000 0.05714 0.05677 1.21562 D29 0.62696 -0.00031 0.00000 -0.03318 -0.03379 0.59317 D30 -2.76671 -0.00003 0.00000 -0.03093 -0.03154 -2.79825 D31 -2.96739 -0.00010 0.00000 0.02053 0.02040 -2.94699 D32 -0.07787 0.00019 0.00000 0.02279 0.02265 -0.05523 D33 -1.17639 -0.00041 0.00000 0.00791 0.00830 -1.16809 D34 1.71313 -0.00013 0.00000 0.01017 0.01055 1.72368 D35 -0.64129 0.00056 0.00000 0.11489 0.11490 -0.52639 D36 -2.84323 0.00026 0.00000 0.11829 0.11884 -2.72438 D37 1.44403 0.00009 0.00000 0.12774 0.12796 1.57199 D38 2.93906 0.00045 0.00000 0.06267 0.06222 3.00128 D39 0.73712 0.00015 0.00000 0.06608 0.06616 0.80328 D40 -1.25881 -0.00002 0.00000 0.07553 0.07528 -1.18352 D41 1.12250 0.00075 0.00000 0.08437 0.08344 1.20593 D42 -1.07944 0.00045 0.00000 0.08777 0.08738 -0.99206 D43 -3.07537 0.00029 0.00000 0.09722 0.09650 -2.97887 D44 -1.28177 -0.00022 0.00000 0.05065 0.05009 -1.23168 D45 0.95294 0.00014 0.00000 0.06450 0.06395 1.01689 D46 2.89432 0.00118 0.00000 0.07731 0.07750 2.97182 D47 2.89836 -0.00008 0.00000 0.03784 0.03783 2.93618 D48 -1.15012 0.00027 0.00000 0.05168 0.05168 -1.09844 D49 0.79126 0.00131 0.00000 0.06449 0.06524 0.85650 D50 0.82863 -0.00033 0.00000 0.04757 0.04722 0.87584 D51 3.06333 0.00003 0.00000 0.06141 0.06107 3.12440 D52 -1.27847 0.00107 0.00000 0.07422 0.07463 -1.20385 D53 0.05921 -0.00025 0.00000 -0.13655 -0.13650 -0.07728 D54 2.25441 -0.00034 0.00000 -0.14775 -0.14810 2.10631 D55 -1.99225 -0.00060 0.00000 -0.15898 -0.15888 -2.15113 D56 -2.14386 0.00008 0.00000 -0.14163 -0.14125 -2.28511 D57 0.05134 -0.00001 0.00000 -0.15282 -0.15285 -0.10152 D58 2.08786 -0.00027 0.00000 -0.16405 -0.16363 1.92423 D59 2.11387 0.00016 0.00000 -0.14833 -0.14839 1.96548 D60 -1.97412 0.00008 0.00000 -0.15953 -0.16000 -2.13412 D61 0.06240 -0.00019 0.00000 -0.17076 -0.17077 -0.10837 D62 0.06925 -0.00023 0.00000 -0.07543 -0.07548 -0.00623 D63 -1.79986 0.00026 0.00000 -0.08215 -0.08152 -1.88138 D64 1.87603 0.00019 0.00000 -0.04144 -0.04170 1.83433 D65 1.88312 -0.00054 0.00000 -0.11513 -0.11643 1.76669 D66 0.01401 -0.00004 0.00000 -0.12186 -0.12247 -0.10846 D67 -2.59328 -0.00011 0.00000 -0.08115 -0.08265 -2.67593 D68 -1.80024 -0.00021 0.00000 -0.05859 -0.05864 -1.85887 D69 2.61384 0.00028 0.00000 -0.06532 -0.06467 2.54916 D70 0.00654 0.00021 0.00000 -0.02461 -0.02486 -0.01832 D71 -1.85930 -0.00116 0.00000 0.04207 0.04292 -1.81638 D72 1.25864 -0.00038 0.00000 0.04273 0.04388 1.30252 D73 2.72184 -0.00028 0.00000 0.08616 0.08494 2.80677 D74 -0.44341 0.00050 0.00000 0.08683 0.08590 -0.35751 D75 0.08384 -0.00116 0.00000 0.01749 0.01699 0.10082 D76 -3.08141 -0.00038 0.00000 0.01815 0.01794 -3.06347 D77 1.83618 -0.00007 0.00000 0.04986 0.04855 1.88473 D78 -1.27000 -0.00018 0.00000 0.04345 0.04263 -1.22737 D79 -0.08853 -0.00035 0.00000 0.01089 0.01081 -0.07772 D80 3.08847 -0.00045 0.00000 0.00448 0.00488 3.09336 D81 -2.74520 -0.00031 0.00000 0.05559 0.05520 -2.69000 D82 0.43180 -0.00041 0.00000 0.04919 0.04928 0.48108 D83 0.14131 -0.00015 0.00000 0.00044 0.00026 0.14157 D84 -3.03126 -0.00002 0.00000 0.00472 0.00434 -3.02692 D85 -0.13962 0.00063 0.00000 -0.01160 -0.01133 -0.15095 D86 3.02345 -0.00001 0.00000 -0.01296 -0.01296 3.01049 Item Value Threshold Converged? Maximum Force 0.016261 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.267102 0.001800 NO RMS Displacement 0.064304 0.001200 NO Predicted change in Energy=-5.918117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765349 -2.318991 0.696939 2 6 0 0.503927 -1.916274 -0.611077 3 6 0 -0.912237 -0.753974 1.416382 4 6 0 0.044840 -1.712854 1.736829 5 1 0 1.665003 -2.884823 0.929293 6 1 0 0.389769 -1.815325 2.763385 7 6 0 -0.925827 -1.598329 -0.998588 8 1 0 -0.968034 -1.044234 -1.940476 9 1 0 -1.399311 -2.566938 -1.205884 10 6 0 -1.715916 -0.878020 0.142758 11 1 0 -2.086260 0.102257 -0.172019 12 1 0 -2.615890 -1.458870 0.386485 13 1 0 -1.348645 -0.145735 2.205324 14 1 0 1.146411 -2.268128 -1.414932 15 6 0 0.659301 0.804598 0.623165 16 1 0 1.001877 0.963802 1.634733 17 6 0 1.339466 0.150627 -0.409959 18 1 0 2.357660 -0.208929 -0.359324 19 6 0 0.844151 0.711325 -1.692412 20 6 0 -0.245295 1.793098 0.019457 21 8 0 -0.167114 1.592406 -1.426504 22 8 0 -0.959911 2.617067 0.500311 23 8 0 1.195709 0.462834 -2.823885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.404407 2.732590 0.000000 4 C 1.402821 2.401001 1.392169 0.000000 5 H 1.087902 2.158454 3.379340 2.156514 0.000000 6 H 2.159848 3.377902 2.153162 1.087793 2.476680 7 C 2.500848 1.515074 2.558359 2.904792 3.476232 8 H 3.403760 2.166662 3.369845 3.872408 4.307693 9 H 2.892744 2.097492 3.224959 3.387417 3.748340 10 C 2.922361 2.563970 1.511093 2.517593 4.009552 11 H 3.840470 3.313051 2.152784 3.388203 4.920113 12 H 3.502709 3.307205 2.111871 2.994565 4.544670 13 H 3.386332 3.807748 1.087583 2.148756 4.267661 14 H 2.146577 1.087552 3.814057 3.384581 2.478838 15 C 3.126259 2.991762 2.351185 2.820528 3.836271 16 H 3.422300 3.685981 2.581136 2.844439 3.968539 17 C 2.766559 2.238449 3.037102 3.123671 3.333695 18 H 2.846666 2.532732 3.760643 3.464793 3.049707 19 C 3.859796 2.861697 3.859611 4.274955 4.525418 20 C 4.288317 3.836449 2.980568 3.914747 5.134197 21 O 4.547254 3.664157 3.760679 4.579994 5.380706 22 O 5.232576 4.891746 3.493619 4.613753 6.111054 23 O 4.507767 3.321932 4.889163 5.182493 5.051077 6 7 8 9 10 6 H 0.000000 7 C 3.991281 0.000000 8 H 4.956261 1.093598 0.000000 9 H 4.418239 1.097890 1.744779 0.000000 10 C 3.490006 1.563892 2.219645 2.184381 0.000000 11 H 4.292370 2.218516 2.385857 2.943702 1.094158 12 H 3.848468 2.189564 2.881337 2.289874 1.098518 13 H 2.474075 3.543142 4.259087 4.183436 2.219303 14 H 4.270348 2.217238 2.498998 2.571710 3.542841 15 C 3.393698 3.304054 3.555088 4.353224 2.950195 16 H 3.061385 4.149089 4.549162 5.128444 3.606202 17 C 3.851883 2.921795 3.015747 3.939487 3.270928 18 H 4.025471 3.622206 3.775979 4.515717 4.158581 19 C 5.142426 2.991440 2.535258 4.002104 3.528145 20 C 4.577463 3.605734 3.523370 4.673663 3.051688 21 O 5.429357 3.307498 2.803124 4.343630 3.311250 22 O 5.156475 4.474083 4.400298 5.475224 3.593747 23 O 6.087457 3.475776 2.780907 4.304831 4.367656 11 12 13 14 15 11 H 0.000000 12 H 1.740561 0.000000 13 H 2.501467 2.576511 0.000000 14 H 4.196871 4.249108 4.882224 0.000000 15 C 2.943418 3.988255 2.727308 3.719242 0.000000 16 H 3.680109 4.529426 2.661128 4.445978 1.079803 17 C 3.434320 4.343920 3.762111 2.626331 1.399160 18 H 4.458739 5.182161 4.507562 2.611844 2.208381 19 C 3.357062 4.582951 4.553598 3.007574 2.324815 20 C 2.506942 4.041005 3.123215 4.526353 1.469657 21 O 2.734483 4.312043 4.196108 4.077892 2.346219 22 O 2.836363 4.400963 3.269749 5.654191 2.433512 23 O 4.234823 5.341133 5.668954 3.073391 3.505237 16 17 18 19 20 16 H 0.000000 17 C 2.226205 0.000000 18 H 2.681365 1.081002 0.000000 19 C 3.340436 1.484724 2.216913 0.000000 20 C 2.202791 2.322408 3.305596 2.299482 0.000000 21 O 3.336593 2.319886 3.279964 1.367357 1.461914 22 O 2.805139 3.492714 4.442016 3.419725 1.191981 23 O 4.490859 2.438273 2.806324 1.210608 3.454082 21 22 23 21 O 0.000000 22 O 2.321868 0.000000 23 O 2.255192 4.509733 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 2.335185 -0.660450 -0.721253 2 6 0 1.389606 -1.341771 0.042364 3 6 0 1.432485 1.388117 0.156061 4 6 0 2.347912 0.741365 -0.669675 5 1 0 2.868265 -1.170580 -1.520705 6 1 0 2.890695 1.304184 -1.425926 7 6 0 1.045254 -0.804316 1.416414 8 1 0 0.120076 -1.247295 1.795587 9 1 0 1.838975 -1.165303 2.083540 10 6 0 1.010748 0.758489 1.463391 11 1 0 0.031197 1.136778 1.770898 12 1 0 1.709459 1.116084 2.231942 13 1 0 1.302601 2.464846 0.074696 14 1 0 1.270112 -2.414449 -0.091252 15 6 0 -0.438626 0.729295 -1.106067 16 1 0 -0.132874 1.398751 -1.896206 17 6 0 -0.402805 -0.669358 -1.117712 18 1 0 -0.145996 -1.281542 -1.970850 19 6 0 -1.456274 -1.148336 -0.187558 20 6 0 -1.517076 1.150304 -0.200757 21 8 0 -2.024185 -0.067850 0.428634 22 8 0 -1.958312 2.224743 0.067037 23 8 0 -1.796374 -2.282082 0.066459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1904148 0.8574921 0.6582975 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2184790281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.026034 0.000165 -0.020781 Ang= -3.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677436338 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001564368 0.002268425 0.001206294 2 6 0.000648930 -0.000471289 -0.001425025 3 6 0.001854978 -0.001033119 0.001088270 4 6 -0.002596981 0.002104610 0.000150844 5 1 -0.000209938 -0.000284074 -0.000413946 6 1 -0.000161152 -0.000217846 -0.000090097 7 6 -0.002219547 -0.000303236 0.002117245 8 1 0.000334794 0.000671644 0.000892157 9 1 -0.000652792 0.000342408 -0.000178788 10 6 0.000335468 -0.000194626 -0.002231864 11 1 -0.000039058 -0.000746465 -0.000605568 12 1 0.000564732 -0.000505200 -0.000150176 13 1 -0.000258660 -0.000336685 0.000090013 14 1 0.000053976 0.000485552 -0.000150451 15 6 -0.000087308 0.000160981 0.000382729 16 1 0.001631831 -0.000168556 -0.000315962 17 6 0.001735197 -0.001181066 0.001666550 18 1 -0.000502218 -0.001410826 0.000130778 19 6 0.006518213 -0.004282916 -0.009661452 20 6 0.007926801 -0.014009310 -0.018333843 21 8 -0.009753070 0.012196215 0.018347474 22 8 -0.005493371 0.006244640 -0.000038568 23 8 -0.001195191 0.000670738 0.007523384 ------------------------------------------------------------------- Cartesian Forces: Max 0.018347474 RMS 0.004689635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016830100 RMS 0.001959806 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03524 -0.00134 0.00426 0.00765 0.01017 Eigenvalues --- 0.01260 0.01369 0.01452 0.01602 0.01971 Eigenvalues --- 0.02350 0.02602 0.02767 0.03071 0.03162 Eigenvalues --- 0.03739 0.03877 0.04049 0.04308 0.04547 Eigenvalues --- 0.04666 0.04913 0.05021 0.05122 0.06457 Eigenvalues --- 0.07486 0.07795 0.08194 0.08445 0.08652 Eigenvalues --- 0.09639 0.10061 0.10667 0.10752 0.11258 Eigenvalues --- 0.12324 0.14723 0.16745 0.17455 0.20539 Eigenvalues --- 0.22769 0.22814 0.25057 0.25603 0.27211 Eigenvalues --- 0.29312 0.30415 0.37000 0.38466 0.38685 Eigenvalues --- 0.38826 0.39206 0.39398 0.39426 0.39557 Eigenvalues --- 0.39690 0.39878 0.39899 0.40706 0.42207 Eigenvalues --- 0.54052 0.60605 0.62566 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D13 D30 1 0.63498 0.50632 -0.14122 -0.14081 -0.13628 D1 D67 D35 D4 D12 1 0.13142 -0.12653 0.11995 0.11172 -0.11082 RFO step: Lambda0=1.691315363D-05 Lambda=-3.35498006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07233926 RMS(Int)= 0.00261826 Iteration 2 RMS(Cart)= 0.00302310 RMS(Int)= 0.00067763 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00067762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00040 0.00000 0.00398 0.00436 2.63741 R2 2.65095 0.00065 0.00000 0.00967 0.01057 2.66152 R3 2.05584 -0.00011 0.00000 -0.00079 -0.00079 2.05505 R4 2.86308 0.00076 0.00000 0.00560 0.00548 2.86856 R5 2.05518 -0.00001 0.00000 0.00013 0.00013 2.05530 R6 4.23005 -0.00109 0.00000 -0.08280 -0.08289 4.14716 R7 2.63082 -0.00252 0.00000 -0.03401 -0.03354 2.59728 R8 2.85555 0.00090 0.00000 -0.00355 -0.00403 2.85153 R9 2.05523 -0.00002 0.00000 0.00000 0.00000 2.05523 R10 4.44310 0.00018 0.00000 0.13569 0.13566 4.57876 R11 2.05563 -0.00012 0.00000 0.00016 0.00016 2.05579 R12 2.06660 -0.00044 0.00000 -0.00007 -0.00007 2.06653 R13 2.07471 0.00001 0.00000 -0.00052 -0.00052 2.07419 R14 2.95533 -0.00300 0.00000 -0.01387 -0.01458 2.94075 R15 2.06766 -0.00048 0.00000 -0.00184 -0.00184 2.06582 R16 2.07590 -0.00023 0.00000 0.00004 0.00004 2.07594 R17 2.04053 0.00020 0.00000 -0.00152 -0.00152 2.03902 R18 2.64403 -0.00188 0.00000 -0.00585 -0.00547 2.63856 R19 2.77725 0.00063 0.00000 0.00048 0.00089 2.77813 R20 2.04280 0.00000 0.00000 0.00054 0.00054 2.04333 R21 2.80572 0.00096 0.00000 0.01241 0.01232 2.81804 R22 2.58393 0.00896 0.00000 0.07824 0.07765 2.66158 R23 2.28772 -0.00752 0.00000 -0.02703 -0.02703 2.26069 R24 2.76262 -0.01683 0.00000 -0.11228 -0.11255 2.65007 R25 2.25252 0.00759 0.00000 0.02413 0.02413 2.27665 A1 2.06535 -0.00028 0.00000 -0.00736 -0.00826 2.05709 A2 2.10132 -0.00021 0.00000 0.00422 0.00455 2.10586 A3 2.08420 0.00062 0.00000 0.00830 0.00865 2.09286 A4 2.06896 -0.00050 0.00000 -0.01895 -0.01992 2.04904 A5 2.08234 0.00067 0.00000 0.00447 0.00483 2.08717 A6 1.68354 -0.00106 0.00000 0.00699 0.00694 1.69048 A7 2.02232 -0.00002 0.00000 0.00187 0.00216 2.02448 A8 1.75326 0.00105 0.00000 0.03389 0.03381 1.78707 A9 1.71594 -0.00026 0.00000 -0.01495 -0.01459 1.70134 A10 2.09798 0.00026 0.00000 0.02532 0.02316 2.12113 A11 2.08758 -0.00023 0.00000 0.00558 0.00564 2.09321 A12 1.64559 -0.00092 0.00000 -0.04177 -0.04127 1.60432 A13 2.03075 -0.00005 0.00000 -0.00806 -0.00796 2.02279 A14 1.69669 0.00053 0.00000 -0.02860 -0.02868 1.66801 A15 1.71349 0.00048 0.00000 0.01263 0.01294 1.72644 A16 2.07153 0.00007 0.00000 0.01057 0.00981 2.08134 A17 2.08977 -0.00010 0.00000 -0.00712 -0.00675 2.08302 A18 2.09450 0.00003 0.00000 -0.00251 -0.00213 2.09237 A19 1.94232 -0.00024 0.00000 0.00152 0.00283 1.94515 A20 1.84433 0.00043 0.00000 -0.00430 -0.00356 1.84076 A21 1.96790 0.00044 0.00000 0.00037 -0.00293 1.96497 A22 1.84185 0.00024 0.00000 0.00931 0.00882 1.85067 A23 1.95595 -0.00058 0.00000 -0.00519 -0.00436 1.95159 A24 1.90315 -0.00025 0.00000 -0.00108 -0.00001 1.90314 A25 1.96518 0.00011 0.00000 -0.00076 -0.00417 1.96100 A26 1.92725 0.00053 0.00000 -0.00104 -0.00007 1.92717 A27 1.86725 0.00000 0.00000 0.00870 0.00989 1.87714 A28 1.95378 -0.00062 0.00000 -0.00195 -0.00102 1.95276 A29 1.90952 -0.00018 0.00000 0.00179 0.00287 1.91239 A30 1.83408 0.00017 0.00000 -0.00656 -0.00708 1.82700 A31 1.56454 -0.00017 0.00000 0.00874 0.00959 1.57413 A32 1.83817 0.00039 0.00000 -0.02965 -0.03161 1.80656 A33 1.74471 -0.00007 0.00000 -0.03335 -0.03287 1.71184 A34 2.22234 -0.00017 0.00000 -0.00619 -0.00694 2.21541 A35 2.07251 0.00097 0.00000 0.03419 0.03367 2.10619 A36 1.88628 -0.00082 0.00000 -0.00241 -0.00259 1.88369 A37 1.89280 -0.00009 0.00000 0.02714 0.02565 1.91845 A38 1.61948 -0.00058 0.00000 -0.01981 -0.01881 1.60067 A39 1.71790 0.00132 0.00000 0.03510 0.03542 1.75332 A40 2.18800 0.00095 0.00000 0.00227 0.00189 2.18989 A41 1.87455 -0.00196 0.00000 -0.01356 -0.01345 1.86110 A42 2.07179 0.00079 0.00000 -0.01074 -0.01116 2.06062 A43 1.89874 -0.00102 0.00000 -0.01171 -0.01188 1.88686 A44 2.25610 -0.00109 0.00000 0.00906 0.00915 2.26525 A45 2.12797 0.00211 0.00000 0.00266 0.00274 2.13071 A46 1.85568 0.00521 0.00000 0.03732 0.03788 1.89356 A47 2.30265 0.00122 0.00000 -0.01239 -0.01266 2.28998 A48 2.12464 -0.00642 0.00000 -0.02489 -0.02518 2.09946 A49 1.89690 -0.00132 0.00000 -0.00936 -0.00968 1.88722 D1 -0.65635 0.00055 0.00000 0.00160 0.00196 -0.65438 D2 2.99066 0.00022 0.00000 0.02809 0.02816 3.01881 D3 1.18729 0.00100 0.00000 0.04031 0.03989 1.22718 D4 2.75714 -0.00012 0.00000 -0.02088 -0.02048 2.73666 D5 0.12096 -0.00044 0.00000 0.00562 0.00571 0.12667 D6 -1.68241 0.00034 0.00000 0.01783 0.01745 -1.66496 D7 0.01783 -0.00032 0.00000 -0.02696 -0.02697 -0.00914 D8 -2.87463 -0.00035 0.00000 -0.03085 -0.03082 -2.90545 D9 2.89026 0.00021 0.00000 -0.00533 -0.00533 2.88493 D10 -0.00220 0.00017 0.00000 -0.00922 -0.00918 -0.01138 D11 2.87101 -0.00076 0.00000 0.09301 0.09243 2.96344 D12 -1.42139 -0.00036 0.00000 0.10233 0.10220 -1.31918 D13 0.65592 -0.00014 0.00000 0.09848 0.09834 0.75426 D14 -0.75898 -0.00025 0.00000 0.06842 0.06824 -0.69074 D15 1.23181 0.00016 0.00000 0.07773 0.07801 1.30982 D16 -2.97407 0.00037 0.00000 0.07389 0.07415 -2.89993 D17 1.06753 0.00002 0.00000 0.07036 0.07080 1.13833 D18 3.05832 0.00042 0.00000 0.07967 0.08057 3.13889 D19 -1.14757 0.00064 0.00000 0.07582 0.07671 -1.07086 D20 -1.00856 -0.00032 0.00000 0.06899 0.07008 -0.93848 D21 1.24005 0.00042 0.00000 0.07122 0.07166 1.31172 D22 -2.95642 0.00130 0.00000 0.06126 0.06114 -2.89528 D23 1.09728 -0.00089 0.00000 0.05933 0.05981 1.15709 D24 -2.93729 -0.00015 0.00000 0.06156 0.06139 -2.87590 D25 -0.85058 0.00073 0.00000 0.05159 0.05087 -0.79971 D26 -3.11971 -0.00071 0.00000 0.06599 0.06669 -3.05302 D27 -0.87109 0.00004 0.00000 0.06822 0.06827 -0.80282 D28 1.21562 0.00091 0.00000 0.05825 0.05774 1.27337 D29 0.59317 0.00015 0.00000 -0.03710 -0.03783 0.55534 D30 -2.79825 0.00016 0.00000 -0.03387 -0.03462 -2.83287 D31 -2.94699 0.00007 0.00000 0.02611 0.02621 -2.92078 D32 -0.05523 0.00008 0.00000 0.02934 0.02943 -0.02580 D33 -1.16809 0.00003 0.00000 0.01702 0.01770 -1.15038 D34 1.72368 0.00005 0.00000 0.02025 0.02092 1.74460 D35 -0.52639 -0.00002 0.00000 0.13282 0.13291 -0.39348 D36 -2.72438 0.00030 0.00000 0.13680 0.13748 -2.58691 D37 1.57199 -0.00017 0.00000 0.14032 0.14050 1.71249 D38 3.00128 0.00010 0.00000 0.06890 0.06865 3.06993 D39 0.80328 0.00042 0.00000 0.07287 0.07321 0.87650 D40 -1.18352 -0.00004 0.00000 0.07640 0.07624 -1.10729 D41 1.20593 -0.00072 0.00000 0.07180 0.07089 1.27683 D42 -0.99206 -0.00040 0.00000 0.07577 0.07546 -0.91660 D43 -2.97887 -0.00087 0.00000 0.07929 0.07848 -2.90039 D44 -1.23168 0.00082 0.00000 0.08831 0.08827 -1.14340 D45 1.01689 0.00066 0.00000 0.07848 0.07770 1.09459 D46 2.97182 -0.00013 0.00000 0.05476 0.05525 3.02708 D47 2.93618 0.00065 0.00000 0.07522 0.07536 3.01154 D48 -1.09844 0.00049 0.00000 0.06540 0.06479 -1.03366 D49 0.85650 -0.00030 0.00000 0.04167 0.04234 0.89883 D50 0.87584 0.00047 0.00000 0.08737 0.08746 0.96330 D51 3.12440 0.00031 0.00000 0.07754 0.07689 -3.08189 D52 -1.20385 -0.00048 0.00000 0.05382 0.05444 -1.14940 D53 -0.07728 -0.00035 0.00000 -0.15608 -0.15565 -0.23293 D54 2.10631 -0.00004 0.00000 -0.15961 -0.15981 1.94650 D55 -2.15113 -0.00030 0.00000 -0.16770 -0.16733 -2.31846 D56 -2.28511 0.00010 0.00000 -0.15417 -0.15355 -2.43866 D57 -0.10152 0.00041 0.00000 -0.15771 -0.15771 -0.25923 D58 1.92423 0.00014 0.00000 -0.16580 -0.16523 1.75900 D59 1.96548 0.00030 0.00000 -0.16189 -0.16182 1.80366 D60 -2.13412 0.00061 0.00000 -0.16542 -0.16597 -2.30009 D61 -0.10837 0.00034 0.00000 -0.17351 -0.17350 -0.28187 D62 -0.00623 0.00018 0.00000 -0.08214 -0.08166 -0.08789 D63 -1.88138 0.00051 0.00000 -0.07967 -0.07908 -1.96046 D64 1.83433 0.00079 0.00000 -0.03688 -0.03649 1.79784 D65 1.76669 0.00020 0.00000 -0.09796 -0.09784 1.66885 D66 -0.10846 0.00053 0.00000 -0.09548 -0.09526 -0.20372 D67 -2.67593 0.00081 0.00000 -0.05270 -0.05267 -2.72861 D68 -1.85887 0.00040 0.00000 -0.03150 -0.03155 -1.89043 D69 2.54916 0.00073 0.00000 -0.02903 -0.02897 2.52019 D70 -0.01832 0.00101 0.00000 0.01376 0.01362 -0.00470 D71 -1.81638 -0.00065 0.00000 0.03984 0.04070 -1.77567 D72 1.30252 0.00001 0.00000 0.04217 0.04276 1.34528 D73 2.80677 -0.00063 0.00000 0.04086 0.04169 2.84847 D74 -0.35751 0.00002 0.00000 0.04319 0.04375 -0.31376 D75 0.10082 -0.00050 0.00000 -0.00706 -0.00739 0.09343 D76 -3.06347 0.00015 0.00000 -0.00473 -0.00534 -3.06880 D77 1.88473 -0.00020 0.00000 0.03202 0.03094 1.91567 D78 -1.22737 -0.00025 0.00000 0.03157 0.03062 -1.19675 D79 -0.07772 -0.00006 0.00000 -0.00761 -0.00724 -0.08496 D80 3.09336 -0.00011 0.00000 -0.00806 -0.00755 3.08580 D81 -2.69000 0.00006 0.00000 0.02671 0.02650 -2.66349 D82 0.48108 0.00001 0.00000 0.02626 0.02619 0.50727 D83 0.14157 -0.00030 0.00000 0.00257 0.00212 0.14369 D84 -3.02692 -0.00032 0.00000 0.00313 0.00256 -3.02436 D85 -0.15095 0.00064 0.00000 0.00351 0.00386 -0.14709 D86 3.01049 -0.00003 0.00000 0.00139 0.00199 3.01248 Item Value Threshold Converged? Maximum Force 0.016830 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.302900 0.001800 NO RMS Displacement 0.072334 0.001200 NO Predicted change in Energy=-2.382952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787557 -2.287315 0.719622 2 6 0 0.534036 -1.906754 -0.599000 3 6 0 -0.955501 -0.781205 1.396287 4 6 0 0.007048 -1.701847 1.735333 5 1 0 1.697559 -2.824444 0.976546 6 1 0 0.318992 -1.802895 2.772619 7 6 0 -0.912673 -1.666716 -0.990995 8 1 0 -0.987804 -1.204522 -1.979231 9 1 0 -1.359047 -2.664731 -1.088315 10 6 0 -1.697811 -0.862088 0.085027 11 1 0 -1.961278 0.138957 -0.266468 12 1 0 -2.661865 -1.351454 0.279732 13 1 0 -1.420406 -0.172704 2.168573 14 1 0 1.192268 -2.251247 -1.393338 15 6 0 0.711597 0.799222 0.625674 16 1 0 1.089006 0.897194 1.631759 17 6 0 1.323516 0.134645 -0.438959 18 1 0 2.343478 -0.224092 -0.451702 19 6 0 0.775484 0.735572 -1.688897 20 6 0 -0.201498 1.806207 0.065756 21 8 0 -0.225670 1.658390 -1.328580 22 8 0 -0.880438 2.646107 0.599637 23 8 0 1.052473 0.512308 -2.831078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395659 0.000000 3 C 2.400936 2.732536 0.000000 4 C 1.408417 2.401836 1.374421 0.000000 5 H 1.087484 2.162934 3.374868 2.166521 0.000000 6 H 2.160790 3.380066 2.135995 1.087880 2.483926 7 C 2.490409 1.517974 2.546581 2.877496 3.467688 8 H 3.407074 2.171213 3.402112 3.877506 4.309517 9 H 2.831782 2.097075 3.143846 3.281212 3.692154 10 C 2.934457 2.557413 1.508963 2.516992 4.021714 11 H 3.796744 3.243779 2.150126 3.357093 4.869694 12 H 3.601090 3.360701 2.117441 3.060171 4.654012 13 H 3.383215 3.806079 1.087583 2.136258 4.263140 14 H 2.151671 1.087620 3.815225 3.390453 2.490025 15 C 3.088901 2.975510 2.422975 2.825434 3.771762 16 H 3.326253 3.625796 2.655650 2.817157 3.827561 17 C 2.737782 2.194584 3.066077 3.135815 3.301480 18 H 2.837213 2.475303 3.822133 3.525023 3.036269 19 C 3.865095 2.868459 3.849062 4.272804 4.541863 20 C 4.261771 3.843044 3.005583 3.890683 5.087129 21 O 4.559643 3.717484 3.729500 4.553340 5.395202 22 O 5.209151 4.915893 3.519482 4.580626 6.059295 23 O 4.529408 3.332087 4.855486 5.181457 5.103728 6 7 8 9 10 6 H 0.000000 7 C 3.962365 0.000000 8 H 4.964459 1.093563 0.000000 9 H 4.297138 1.097614 1.750362 0.000000 10 C 3.489379 1.556178 2.209646 2.177387 0.000000 11 H 4.266905 2.210196 2.384564 2.983083 1.093186 12 H 3.912006 2.184904 2.815490 2.300779 1.098539 13 H 2.459248 3.531675 4.296053 4.101376 2.212096 14 H 4.280050 2.221336 2.488296 2.602541 3.530989 15 C 3.396252 3.366411 3.699795 4.384553 2.976155 16 H 3.030671 4.178419 4.665790 5.106768 3.640577 17 C 3.882958 2.924071 3.083506 3.931198 3.224354 18 H 4.121579 3.602016 3.793682 4.480032 4.126395 19 C 5.153381 3.017935 2.637696 4.059432 3.437515 20 C 4.541325 3.699146 3.723538 4.760366 3.059268 21 O 5.394162 3.412076 3.033225 4.475673 3.243192 22 O 5.094517 4.596910 4.635669 5.593143 3.638730 23 O 6.107338 3.463502 2.799263 4.352727 4.237534 11 12 13 14 15 11 H 0.000000 12 H 1.735074 0.000000 13 H 2.513782 2.549194 0.000000 14 H 4.114336 4.296874 4.881968 0.000000 15 C 2.894154 4.015635 2.805462 3.689555 0.000000 16 H 3.671842 4.577491 2.780288 4.367442 1.079000 17 C 3.289323 4.313730 3.797736 2.573042 1.396264 18 H 4.324008 5.182605 4.586427 2.514223 2.207023 19 C 3.141515 4.477337 4.530671 3.030207 2.316328 20 C 2.446818 4.008742 3.134272 4.531497 1.470125 21 O 2.539506 4.192955 4.124364 4.159326 2.331469 22 O 2.864289 4.388201 3.270905 5.679096 2.438491 23 O 3.974834 5.191055 5.619687 3.118312 3.485348 16 17 18 19 20 16 H 0.000000 17 C 2.219087 0.000000 18 H 2.678020 1.081285 0.000000 19 C 3.339337 1.491241 2.215900 0.000000 20 C 2.223527 2.318302 3.296480 2.275865 0.000000 21 O 3.327371 2.348021 3.303509 1.408449 1.402358 22 O 2.828902 3.499077 4.442634 3.410221 1.204749 23 O 4.479551 2.436868 2.805424 1.196305 3.411490 21 22 23 21 O 0.000000 22 O 2.263256 0.000000 23 O 2.281371 4.478732 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 2.340960 -0.514470 -0.795962 2 6 0 1.445977 -1.296555 -0.064381 3 6 0 1.391197 1.414612 0.272256 4 6 0 2.303273 0.880620 -0.606383 5 1 0 2.875949 -0.932020 -1.645703 6 1 0 2.821556 1.528517 -1.310012 7 6 0 1.154896 -0.873820 1.364190 8 1 0 0.317447 -1.437148 1.785165 9 1 0 2.039873 -1.168488 1.942760 10 6 0 0.946351 0.662130 1.502236 11 1 0 -0.088891 0.912259 1.748745 12 1 0 1.533357 1.038375 2.351148 13 1 0 1.207216 2.486500 0.278721 14 1 0 1.370335 -2.361662 -0.271122 15 6 0 -0.471726 0.722125 -1.113669 16 1 0 -0.150231 1.398791 -1.890203 17 6 0 -0.373013 -0.670628 -1.120643 18 1 0 -0.122055 -1.277589 -1.979593 19 6 0 -1.417479 -1.177281 -0.184592 20 6 0 -1.560021 1.094076 -0.197953 21 8 0 -2.027187 -0.067952 0.432962 22 8 0 -2.041172 2.165813 0.069058 23 8 0 -1.727523 -2.301909 0.080418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1979153 0.8535115 0.6601127 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9139772666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.017350 -0.001921 -0.016764 Ang= -2.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677796925 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002187032 0.001481289 -0.002098962 2 6 0.000490249 -0.003766823 0.001406625 3 6 -0.007256106 0.007806129 -0.001263639 4 6 0.008476706 -0.007625532 0.002592575 5 1 0.000044264 0.000351877 0.000185249 6 1 0.000100091 0.000012891 0.000051066 7 6 -0.000608317 0.000077898 0.001002433 8 1 0.000453408 0.000941137 0.000562548 9 1 -0.000633303 0.000180461 -0.000784674 10 6 -0.000320670 0.000088975 -0.001857019 11 1 -0.000818639 -0.000563258 -0.000359363 12 1 0.000725333 -0.001043626 0.000218045 13 1 0.000125245 -0.000326878 0.000536098 14 1 -0.000079352 -0.000416295 0.000208452 15 6 -0.000046431 0.000706032 -0.001541578 16 1 0.000005133 0.000994945 0.000126833 17 6 0.000326193 0.003805842 -0.000911150 18 1 -0.000338951 -0.000986305 0.000055121 19 6 -0.005434226 0.003031017 0.008648306 20 6 -0.004705486 0.003943924 0.001843718 21 8 0.008689156 -0.006055051 -0.002782172 22 8 0.001722171 -0.002343873 0.001464813 23 8 0.001270561 -0.000294774 -0.007303327 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689156 RMS 0.003072161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009330476 RMS 0.001316785 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 --- -0.03521 0.00052 0.00427 0.00766 0.01020 Eigenvalues --- 0.01260 0.01369 0.01447 0.01598 0.01969 Eigenvalues --- 0.02348 0.02597 0.02763 0.03063 0.03152 Eigenvalues --- 0.03717 0.03867 0.04009 0.04310 0.04557 Eigenvalues --- 0.04637 0.04903 0.05001 0.05100 0.06451 Eigenvalues --- 0.07473 0.07782 0.08144 0.08408 0.08630 Eigenvalues --- 0.09692 0.10036 0.10683 0.10753 0.11321 Eigenvalues --- 0.12316 0.14517 0.16744 0.17198 0.20550 Eigenvalues --- 0.22587 0.23276 0.24833 0.25509 0.27207 Eigenvalues --- 0.29052 0.30386 0.36713 0.38460 0.38675 Eigenvalues --- 0.38824 0.39184 0.39383 0.39422 0.39553 Eigenvalues --- 0.39689 0.39859 0.39899 0.40730 0.42095 Eigenvalues --- 0.53843 0.60706 0.62607 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D30 D13 1 -0.63927 -0.50413 0.14428 0.13930 0.13570 D1 D67 D35 D73 D4 1 -0.12947 0.12746 -0.12592 -0.11239 -0.10877 RFO step: Lambda0=1.926334372D-05 Lambda=-1.81704423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04381269 RMS(Int)= 0.00098589 Iteration 2 RMS(Cart)= 0.00116290 RMS(Int)= 0.00028267 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00028267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 -0.00166 0.00000 -0.00630 -0.00609 2.63132 R2 2.66152 -0.00149 0.00000 -0.00787 -0.00737 2.65415 R3 2.05505 -0.00009 0.00000 0.00041 0.00041 2.05546 R4 2.86856 0.00093 0.00000 -0.00207 -0.00219 2.86637 R5 2.05530 -0.00007 0.00000 -0.00009 -0.00009 2.05522 R6 4.14716 0.00244 0.00000 0.08582 0.08585 4.23302 R7 2.59728 0.00933 0.00000 0.02622 0.02648 2.62376 R8 2.85153 0.00131 0.00000 0.00540 0.00519 2.85672 R9 2.05523 0.00014 0.00000 -0.00003 -0.00003 2.05521 R10 4.57876 0.00112 0.00000 -0.09822 -0.09830 4.48046 R11 2.05579 0.00008 0.00000 -0.00022 -0.00022 2.05557 R12 2.06653 -0.00014 0.00000 -0.00022 -0.00022 2.06632 R13 2.07419 0.00016 0.00000 0.00056 0.00056 2.07475 R14 2.94075 -0.00060 0.00000 0.00306 0.00265 2.94340 R15 2.06582 -0.00020 0.00000 0.00014 0.00014 2.06596 R16 2.07594 -0.00013 0.00000 -0.00020 -0.00020 2.07574 R17 2.03902 0.00021 0.00000 0.00137 0.00137 2.04039 R18 2.63856 0.00104 0.00000 0.00326 0.00331 2.64186 R19 2.77813 -0.00125 0.00000 0.00643 0.00651 2.78465 R20 2.04333 0.00001 0.00000 -0.00068 -0.00068 2.04265 R21 2.81804 -0.00120 0.00000 -0.01047 -0.01049 2.80755 R22 2.66158 -0.00650 0.00000 -0.01938 -0.01952 2.64207 R23 2.26069 0.00732 0.00000 0.01050 0.01050 2.27119 R24 2.65007 0.00201 0.00000 0.01200 0.01194 2.66201 R25 2.27665 -0.00196 0.00000 -0.00461 -0.00461 2.27204 A1 2.05709 0.00167 0.00000 0.00844 0.00813 2.06522 A2 2.10586 -0.00064 0.00000 -0.00428 -0.00413 2.10173 A3 2.09286 -0.00102 0.00000 -0.00536 -0.00520 2.08766 A4 2.04904 0.00046 0.00000 0.01604 0.01533 2.06437 A5 2.08717 -0.00058 0.00000 -0.00187 -0.00173 2.08544 A6 1.69048 0.00012 0.00000 -0.01528 -0.01525 1.67523 A7 2.02448 0.00016 0.00000 0.00183 0.00182 2.02630 A8 1.78707 -0.00042 0.00000 -0.02392 -0.02373 1.76333 A9 1.70134 0.00020 0.00000 0.00784 0.00794 1.70928 A10 2.12113 -0.00099 0.00000 -0.01595 -0.01686 2.10427 A11 2.09321 0.00027 0.00000 -0.00518 -0.00529 2.08792 A12 1.60432 -0.00047 0.00000 0.02172 0.02191 1.62623 A13 2.02279 0.00067 0.00000 0.00583 0.00556 2.02835 A14 1.66801 0.00048 0.00000 0.02478 0.02478 1.69279 A15 1.72644 0.00010 0.00000 -0.00024 -0.00013 1.72631 A16 2.08134 -0.00173 0.00000 -0.00610 -0.00635 2.07499 A17 2.08302 0.00086 0.00000 0.00425 0.00437 2.08739 A18 2.09237 0.00087 0.00000 0.00200 0.00213 2.09450 A19 1.94515 -0.00001 0.00000 -0.00440 -0.00386 1.94130 A20 1.84076 -0.00024 0.00000 0.00500 0.00529 1.84605 A21 1.96497 0.00090 0.00000 0.00599 0.00466 1.96963 A22 1.85067 0.00020 0.00000 -0.00310 -0.00330 1.84737 A23 1.95159 -0.00073 0.00000 -0.00156 -0.00125 1.95034 A24 1.90314 -0.00012 0.00000 -0.00208 -0.00164 1.90150 A25 1.96100 -0.00014 0.00000 0.00722 0.00588 1.96688 A26 1.92717 0.00014 0.00000 0.00084 0.00122 1.92839 A27 1.87714 0.00030 0.00000 -0.00752 -0.00704 1.87010 A28 1.95276 -0.00001 0.00000 -0.00329 -0.00294 1.94982 A29 1.91239 -0.00037 0.00000 -0.00449 -0.00404 1.90835 A30 1.82700 0.00010 0.00000 0.00684 0.00663 1.83363 A31 1.57413 0.00002 0.00000 0.00098 0.00128 1.57541 A32 1.80656 -0.00001 0.00000 0.02649 0.02587 1.83243 A33 1.71184 -0.00007 0.00000 0.01718 0.01745 1.72928 A34 2.21541 0.00019 0.00000 -0.00193 -0.00248 2.21293 A35 2.10619 -0.00054 0.00000 -0.01166 -0.01200 2.09419 A36 1.88369 0.00035 0.00000 -0.00478 -0.00495 1.87874 A37 1.91845 0.00002 0.00000 -0.02087 -0.02137 1.89708 A38 1.60067 -0.00058 0.00000 -0.00452 -0.00414 1.59653 A39 1.75332 0.00043 0.00000 -0.00952 -0.00935 1.74397 A40 2.18989 0.00040 0.00000 0.00758 0.00715 2.19704 A41 1.86110 -0.00011 0.00000 0.00634 0.00643 1.86753 A42 2.06062 -0.00018 0.00000 0.00738 0.00705 2.06768 A43 1.88686 -0.00026 0.00000 0.00050 0.00047 1.88733 A44 2.26525 0.00138 0.00000 0.00407 0.00409 2.26934 A45 2.13071 -0.00112 0.00000 -0.00446 -0.00446 2.12625 A46 1.89356 -0.00282 0.00000 -0.00861 -0.00849 1.88507 A47 2.28998 -0.00152 0.00000 -0.00469 -0.00475 2.28523 A48 2.09946 0.00435 0.00000 0.01329 0.01323 2.11269 A49 1.88722 0.00294 0.00000 0.00795 0.00793 1.89515 D1 -0.65438 0.00018 0.00000 0.01088 0.01107 -0.64332 D2 3.01881 0.00005 0.00000 -0.02171 -0.02158 2.99723 D3 1.22718 -0.00011 0.00000 -0.02117 -0.02125 1.20593 D4 2.73666 0.00025 0.00000 0.01696 0.01710 2.75376 D5 0.12667 0.00012 0.00000 -0.01563 -0.01555 0.11113 D6 -1.66496 -0.00003 0.00000 -0.01509 -0.01522 -1.68018 D7 -0.00914 0.00004 0.00000 0.00877 0.00876 -0.00038 D8 -2.90545 -0.00007 0.00000 0.00782 0.00780 -2.89765 D9 2.88493 0.00002 0.00000 0.00288 0.00291 2.88784 D10 -0.01138 -0.00009 0.00000 0.00193 0.00195 -0.00943 D11 2.96344 -0.00014 0.00000 -0.07203 -0.07227 2.89117 D12 -1.31918 -0.00005 0.00000 -0.07501 -0.07508 -1.39426 D13 0.75426 0.00014 0.00000 -0.07114 -0.07116 0.68309 D14 -0.69074 -0.00025 0.00000 -0.04194 -0.04198 -0.73272 D15 1.30982 -0.00015 0.00000 -0.04493 -0.04479 1.26504 D16 -2.89993 0.00004 0.00000 -0.04106 -0.04087 -2.94080 D17 1.13833 -0.00020 0.00000 -0.04558 -0.04539 1.09294 D18 3.13889 -0.00010 0.00000 -0.04856 -0.04820 3.09069 D19 -1.07086 0.00009 0.00000 -0.04469 -0.04429 -1.11514 D20 -0.93848 -0.00067 0.00000 -0.04219 -0.04179 -0.98027 D21 1.31172 -0.00051 0.00000 -0.04286 -0.04264 1.26908 D22 -2.89528 -0.00076 0.00000 -0.03761 -0.03756 -2.93284 D23 1.15709 -0.00027 0.00000 -0.03653 -0.03628 1.12081 D24 -2.87590 -0.00010 0.00000 -0.03720 -0.03713 -2.91303 D25 -0.79971 -0.00035 0.00000 -0.03195 -0.03205 -0.83176 D26 -3.05302 -0.00014 0.00000 -0.03852 -0.03826 -3.09127 D27 -0.80282 0.00002 0.00000 -0.03920 -0.03910 -0.84192 D28 1.27337 -0.00023 0.00000 -0.03395 -0.03402 1.23934 D29 0.55534 -0.00021 0.00000 0.02492 0.02455 0.57989 D30 -2.83287 -0.00010 0.00000 0.02619 0.02583 -2.80704 D31 -2.92078 -0.00024 0.00000 -0.02782 -0.02773 -2.94851 D32 -0.02580 -0.00013 0.00000 -0.02655 -0.02645 -0.05226 D33 -1.15038 -0.00036 0.00000 -0.01597 -0.01574 -1.16612 D34 1.74460 -0.00025 0.00000 -0.01470 -0.01446 1.73013 D35 -0.39348 0.00009 0.00000 -0.08231 -0.08223 -0.47571 D36 -2.58691 0.00010 0.00000 -0.08406 -0.08374 -2.67065 D37 1.71249 -0.00026 0.00000 -0.08848 -0.08836 1.62413 D38 3.06993 0.00018 0.00000 -0.02978 -0.02987 3.04006 D39 0.87650 0.00018 0.00000 -0.03153 -0.03138 0.84512 D40 -1.10729 -0.00017 0.00000 -0.03595 -0.03599 -1.14328 D41 1.27683 -0.00032 0.00000 -0.04362 -0.04407 1.23276 D42 -0.91660 -0.00032 0.00000 -0.04537 -0.04558 -0.96219 D43 -2.90039 -0.00067 0.00000 -0.04978 -0.05019 -2.95058 D44 -1.14340 -0.00071 0.00000 -0.04597 -0.04605 -1.18945 D45 1.09459 -0.00050 0.00000 -0.04256 -0.04291 1.05168 D46 3.02708 -0.00016 0.00000 -0.03585 -0.03573 2.99134 D47 3.01154 0.00031 0.00000 -0.03531 -0.03537 2.97617 D48 -1.03366 0.00051 0.00000 -0.03190 -0.03223 -1.06588 D49 0.89883 0.00086 0.00000 -0.02518 -0.02505 0.87378 D50 0.96330 -0.00051 0.00000 -0.04690 -0.04691 0.91640 D51 -3.08189 -0.00030 0.00000 -0.04348 -0.04377 -3.12566 D52 -1.14940 0.00004 0.00000 -0.03677 -0.03659 -1.18599 D53 -0.23293 0.00055 0.00000 0.10115 0.10133 -0.13160 D54 1.94650 0.00063 0.00000 0.10530 0.10522 2.05172 D55 -2.31846 0.00052 0.00000 0.10900 0.10914 -2.20932 D56 -2.43866 0.00044 0.00000 0.10354 0.10381 -2.33485 D57 -0.25923 0.00052 0.00000 0.10769 0.10770 -0.15153 D58 1.75900 0.00041 0.00000 0.11139 0.11163 1.87062 D59 1.80366 0.00071 0.00000 0.10957 0.10961 1.91327 D60 -2.30009 0.00079 0.00000 0.11372 0.11350 -2.18659 D61 -0.28187 0.00068 0.00000 0.11742 0.11742 -0.16444 D62 -0.08789 -0.00033 0.00000 0.04585 0.04597 -0.04192 D63 -1.96046 0.00021 0.00000 0.06539 0.06571 -1.89475 D64 1.79784 0.00012 0.00000 0.02893 0.02911 1.82695 D65 1.66885 -0.00024 0.00000 0.06785 0.06774 1.73659 D66 -0.20372 0.00029 0.00000 0.08740 0.08748 -0.11624 D67 -2.72861 0.00021 0.00000 0.05094 0.05088 -2.67772 D68 -1.89043 -0.00037 0.00000 0.01819 0.01818 -1.87224 D69 2.52019 0.00017 0.00000 0.03773 0.03793 2.55812 D70 -0.00470 0.00009 0.00000 0.00127 0.00133 -0.00337 D71 -1.77567 -0.00079 0.00000 -0.04111 -0.04065 -1.81633 D72 1.34528 -0.00021 0.00000 -0.04140 -0.04107 1.30421 D73 2.84847 -0.00067 0.00000 -0.05045 -0.05019 2.79828 D74 -0.31376 -0.00009 0.00000 -0.05073 -0.05061 -0.36437 D75 0.09343 -0.00075 0.00000 -0.00712 -0.00719 0.08623 D76 -3.06880 -0.00017 0.00000 -0.00741 -0.00761 -3.07642 D77 1.91567 0.00038 0.00000 -0.02108 -0.02145 1.89422 D78 -1.19675 -0.00005 0.00000 -0.02536 -0.02570 -1.22245 D79 -0.08496 0.00023 0.00000 0.00360 0.00367 -0.08129 D80 3.08580 -0.00021 0.00000 -0.00068 -0.00058 3.08523 D81 -2.66349 -0.00009 0.00000 -0.02979 -0.02979 -2.69328 D82 0.50727 -0.00052 0.00000 -0.03407 -0.03403 0.47324 D83 0.14369 -0.00040 0.00000 -0.00732 -0.00749 0.13620 D84 -3.02436 0.00004 0.00000 -0.00328 -0.00350 -3.02786 D85 -0.14709 0.00060 0.00000 0.00861 0.00877 -0.13832 D86 3.01248 0.00016 0.00000 0.00908 0.00936 3.02184 Item Value Threshold Converged? Maximum Force 0.009330 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.183871 0.001800 NO RMS Displacement 0.043754 0.001200 NO Predicted change in Energy=-1.132379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775176 -2.305224 0.708452 2 6 0 0.510605 -1.928039 -0.605553 3 6 0 -0.927882 -0.756571 1.405481 4 6 0 0.034004 -1.701252 1.737308 5 1 0 1.679548 -2.858693 0.951104 6 1 0 0.366506 -1.800059 2.768280 7 6 0 -0.926159 -1.635189 -0.993729 8 1 0 -0.978654 -1.115149 -1.954160 9 1 0 -1.396657 -2.613728 -1.156537 10 6 0 -1.710118 -0.875651 0.117383 11 1 0 -2.040492 0.109626 -0.222173 12 1 0 -2.634242 -1.422358 0.349026 13 1 0 -1.380358 -0.152104 2.188226 14 1 0 1.159980 -2.278925 -1.404307 15 6 0 0.680757 0.799692 0.623331 16 1 0 1.045909 0.935908 1.630265 17 6 0 1.336821 0.146103 -0.423971 18 1 0 2.350099 -0.229549 -0.400482 19 6 0 0.829213 0.735584 -1.689722 20 6 0 -0.228606 1.795110 0.028677 21 8 0 -0.186157 1.642345 -1.371049 22 8 0 -0.940045 2.617614 0.541405 23 8 0 1.149773 0.517100 -2.827254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392435 0.000000 3 C 2.405115 2.736025 0.000000 4 C 1.404515 2.401578 1.388436 0.000000 5 H 1.087703 2.157713 3.379951 2.160001 0.000000 6 H 2.159882 3.379332 2.149775 1.087761 2.479297 7 C 2.498181 1.516816 2.555030 2.895659 3.474053 8 H 3.403190 2.167355 3.379104 3.872458 4.306570 9 H 2.879274 2.100333 3.198862 3.354659 3.737003 10 C 2.927409 2.561594 1.511710 2.519471 4.014646 11 H 3.824336 3.287423 2.153475 3.379700 4.901652 12 H 3.540165 3.325206 2.114482 3.020702 4.586321 13 H 3.387032 3.812464 1.087568 2.145602 4.268386 14 H 2.147677 1.087574 3.817281 3.386927 2.480734 15 C 3.107517 2.996602 2.370955 2.813175 3.806416 16 H 3.380528 3.672550 2.609763 2.826663 3.906630 17 C 2.758048 2.240016 3.048047 3.127488 3.322212 18 H 2.831703 2.512104 3.779472 3.478556 3.031307 19 C 3.873070 2.893410 3.859299 4.279610 4.540469 20 C 4.275793 3.848444 2.982557 3.900376 5.113688 21 O 4.564185 3.717406 3.743537 4.570558 5.397462 22 O 5.215767 4.907429 3.483088 4.586018 6.084412 23 O 4.539499 3.364996 4.884151 5.196273 5.094372 6 7 8 9 10 6 H 0.000000 7 C 3.981316 0.000000 8 H 4.957822 1.093447 0.000000 9 H 4.378926 1.097912 1.748333 0.000000 10 C 3.492013 1.557582 2.209908 2.177623 0.000000 11 H 4.287580 2.209393 2.372204 2.950291 1.093260 12 H 3.872975 2.183080 2.853072 2.284228 1.098432 13 H 2.470578 3.539869 4.271789 4.152986 2.218254 14 H 4.274271 2.221474 2.496091 2.590343 3.538670 15 C 3.385006 3.335522 3.614377 4.374358 2.962944 16 H 3.040096 4.169525 4.599325 5.131501 3.628532 17 C 3.862580 2.935763 3.048550 3.952874 3.258969 18 H 4.054898 3.614089 3.778730 4.504898 4.143790 19 C 5.149501 3.030891 2.600677 4.056682 3.508548 20 C 4.559038 3.646759 3.600531 4.712422 3.055439 21 O 5.411989 3.381155 2.927771 4.430065 3.298211 22 O 5.116824 4.521412 4.490307 5.518917 3.602181 23 O 6.106778 3.507657 2.820768 4.367801 4.334700 11 12 13 14 15 11 H 0.000000 12 H 1.739478 0.000000 13 H 2.512827 2.562894 0.000000 14 H 4.164809 4.266616 4.887021 0.000000 15 C 2.931938 4.000246 2.757355 3.717371 0.000000 16 H 3.693256 4.554834 2.716959 4.422305 1.079725 17 C 3.383532 4.339002 3.780947 2.621658 1.398013 18 H 4.407281 5.179596 4.541335 2.573711 2.212291 19 C 3.283402 4.561659 4.550678 3.046003 2.318698 20 C 2.487310 4.030113 3.127591 4.536450 1.473571 21 O 2.666027 4.283012 4.161082 4.146028 2.332200 22 O 2.843244 4.385054 3.252266 5.672036 2.436915 23 O 4.138873 5.307450 5.657246 3.137298 3.493761 16 17 18 19 20 16 H 0.000000 17 C 2.219979 0.000000 18 H 2.680136 1.080926 0.000000 19 C 3.333076 1.485691 2.215111 0.000000 20 C 2.219842 2.318335 3.306531 2.279139 0.000000 21 O 3.320380 2.335628 3.298270 1.398122 1.408678 22 O 2.820951 3.496346 4.451802 3.413244 1.202309 23 O 4.478354 2.438933 2.808468 1.201862 3.419003 21 22 23 21 O 0.000000 22 O 2.275297 0.000000 23 O 2.274076 4.486353 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 2.338019 -0.611548 -0.754908 2 6 0 1.427475 -1.332489 0.013224 3 6 0 1.412711 1.397853 0.188857 4 6 0 2.326754 0.789790 -0.661166 5 1 0 2.868825 -1.091188 -1.574229 6 1 0 2.856435 1.382222 -1.403923 7 6 0 1.103521 -0.827147 1.406212 8 1 0 0.210094 -1.314336 1.806289 9 1 0 1.934947 -1.155535 2.043633 10 6 0 0.994845 0.725049 1.476486 11 1 0 -0.008047 1.047520 1.768783 12 1 0 1.657411 1.100642 2.267996 13 1 0 1.266762 2.474476 0.139993 14 1 0 1.325696 -2.404007 -0.142690 15 6 0 -0.449280 0.715496 -1.110684 16 1 0 -0.141675 1.376128 -1.907396 17 6 0 -0.395701 -0.681487 -1.113672 18 1 0 -0.130709 -1.303526 -1.957026 19 6 0 -1.453811 -1.158791 -0.186385 20 6 0 -1.531752 1.118994 -0.195886 21 8 0 -2.034772 -0.042388 0.422608 22 8 0 -1.973575 2.204790 0.071297 23 8 0 -1.801206 -2.278242 0.079358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949081 0.8517631 0.6576128 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0090314981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.013115 0.000151 0.011992 Ang= 2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678951718 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250840 0.000760311 -0.000466767 2 6 -0.000257088 -0.001803767 -0.000211411 3 6 0.000276155 -0.000183293 0.000634488 4 6 -0.000820612 0.000193895 0.000453552 5 1 0.000012255 0.000050011 -0.000088741 6 1 -0.000039572 0.000096610 -0.000022984 7 6 -0.000124205 -0.000448565 0.000827054 8 1 0.000408387 0.000540370 0.000289939 9 1 -0.000155617 0.000211644 -0.000726026 10 6 0.000093802 0.000499280 -0.000672043 11 1 -0.000618666 -0.000132386 -0.000110849 12 1 0.000494980 -0.000334258 0.000205691 13 1 0.000117190 0.000090701 -0.000014322 14 1 -0.000141940 0.000042346 -0.000053567 15 6 0.000911227 -0.000345358 -0.001426212 16 1 0.000024304 0.000420798 -0.000173632 17 6 0.000594654 0.002075810 0.000413870 18 1 -0.000392265 -0.000748786 0.000234338 19 6 -0.001681384 0.000300456 0.000830177 20 6 -0.001514145 -0.000248591 -0.001391918 21 8 0.002207414 -0.000691272 0.001456888 22 8 0.000346225 -0.000564686 0.000140686 23 8 0.000008064 0.000218731 -0.000128214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207414 RMS 0.000701669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628920 RMS 0.000285971 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03563 0.00051 0.00413 0.00753 0.01004 Eigenvalues --- 0.01261 0.01368 0.01421 0.01596 0.01974 Eigenvalues --- 0.02353 0.02586 0.02763 0.03065 0.03148 Eigenvalues --- 0.03723 0.03875 0.04045 0.04307 0.04547 Eigenvalues --- 0.04665 0.04902 0.05014 0.05119 0.06456 Eigenvalues --- 0.07484 0.07790 0.08174 0.08432 0.08642 Eigenvalues --- 0.09696 0.10060 0.10673 0.10805 0.11341 Eigenvalues --- 0.12288 0.14640 0.16628 0.17368 0.20466 Eigenvalues --- 0.22712 0.23337 0.25062 0.25598 0.27240 Eigenvalues --- 0.29212 0.30409 0.36932 0.38463 0.38681 Eigenvalues --- 0.38819 0.39190 0.39394 0.39424 0.39555 Eigenvalues --- 0.39690 0.39870 0.39899 0.40703 0.42140 Eigenvalues --- 0.53995 0.60711 0.62601 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D29 D1 1 0.62537 0.51988 -0.14378 -0.14065 0.13489 D30 D35 D67 D12 D4 1 -0.13482 0.11999 -0.11923 -0.11490 0.11260 RFO step: Lambda0=2.341590165D-05 Lambda=-8.47200223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06252536 RMS(Int)= 0.00217358 Iteration 2 RMS(Cart)= 0.00255142 RMS(Int)= 0.00054499 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00054498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63132 -0.00034 0.00000 0.00412 0.00438 2.63570 R2 2.65415 0.00057 0.00000 -0.00027 0.00053 2.65468 R3 2.05546 -0.00003 0.00000 -0.00032 -0.00032 2.05514 R4 2.86637 -0.00019 0.00000 -0.00331 -0.00339 2.86298 R5 2.05522 -0.00006 0.00000 -0.00021 -0.00021 2.05501 R6 4.23302 0.00058 0.00000 0.06139 0.06135 4.29436 R7 2.62376 -0.00050 0.00000 -0.02092 -0.02042 2.60334 R8 2.85672 0.00034 0.00000 0.00674 0.00630 2.86302 R9 2.05521 -0.00001 0.00000 -0.00035 -0.00035 2.05486 R10 4.48046 0.00020 0.00000 -0.15372 -0.15374 4.32672 R11 2.05557 -0.00004 0.00000 -0.00002 -0.00002 2.05555 R12 2.06632 -0.00002 0.00000 -0.00021 -0.00021 2.06611 R13 2.07475 -0.00001 0.00000 -0.00045 -0.00045 2.07430 R14 2.94340 -0.00022 0.00000 0.00252 0.00184 2.94524 R15 2.06596 0.00010 0.00000 0.00094 0.00094 2.06690 R16 2.07574 -0.00021 0.00000 -0.00112 -0.00112 2.07461 R17 2.04039 -0.00010 0.00000 0.00020 0.00020 2.04058 R18 2.64186 -0.00108 0.00000 -0.00044 -0.00038 2.64148 R19 2.78465 -0.00038 0.00000 0.01161 0.01167 2.79632 R20 2.04265 -0.00010 0.00000 -0.00167 -0.00167 2.04098 R21 2.80755 -0.00047 0.00000 -0.00955 -0.00951 2.79804 R22 2.64207 -0.00161 0.00000 0.00962 0.00948 2.65154 R23 2.27119 0.00008 0.00000 -0.00557 -0.00557 2.26562 R24 2.66201 -0.00163 0.00000 -0.02013 -0.02027 2.64174 R25 2.27204 -0.00053 0.00000 -0.00064 -0.00064 2.27140 A1 2.06522 0.00008 0.00000 0.00003 -0.00073 2.06449 A2 2.10173 -0.00012 0.00000 -0.00424 -0.00387 2.09786 A3 2.08766 0.00005 0.00000 0.00539 0.00580 2.09346 A4 2.06437 0.00003 0.00000 0.01969 0.01857 2.08294 A5 2.08544 0.00017 0.00000 0.00446 0.00465 2.09009 A6 1.67523 -0.00021 0.00000 -0.02201 -0.02204 1.65319 A7 2.02630 -0.00007 0.00000 -0.00267 -0.00284 2.02346 A8 1.76333 -0.00014 0.00000 -0.02569 -0.02563 1.73771 A9 1.70928 0.00009 0.00000 0.00354 0.00383 1.71311 A10 2.10427 0.00002 0.00000 -0.01672 -0.01848 2.08579 A11 2.08792 -0.00005 0.00000 0.00592 0.00595 2.09387 A12 1.62623 0.00000 0.00000 0.03297 0.03322 1.65945 A13 2.02835 0.00005 0.00000 -0.00842 -0.00826 2.02010 A14 1.69279 -0.00013 0.00000 0.03163 0.03160 1.72439 A15 1.72631 0.00007 0.00000 -0.01412 -0.01381 1.71250 A16 2.07499 -0.00010 0.00000 -0.00142 -0.00196 2.07302 A17 2.08739 0.00013 0.00000 -0.00380 -0.00347 2.08392 A18 2.09450 -0.00005 0.00000 0.00315 0.00337 2.09786 A19 1.94130 -0.00012 0.00000 -0.00931 -0.00853 1.93277 A20 1.84605 0.00002 0.00000 0.01117 0.01191 1.85796 A21 1.96963 0.00015 0.00000 -0.00030 -0.00281 1.96682 A22 1.84737 0.00000 0.00000 -0.00955 -0.00988 1.83749 A23 1.95034 -0.00017 0.00000 -0.00096 -0.00046 1.94988 A24 1.90150 0.00013 0.00000 0.00959 0.01045 1.91195 A25 1.96688 -0.00004 0.00000 0.00394 0.00105 1.96793 A26 1.92839 0.00010 0.00000 0.00460 0.00563 1.93403 A27 1.87010 -0.00004 0.00000 -0.01449 -0.01375 1.85635 A28 1.94982 0.00003 0.00000 0.00355 0.00407 1.95389 A29 1.90835 -0.00006 0.00000 -0.00430 -0.00320 1.90515 A30 1.83363 0.00000 0.00000 0.00583 0.00541 1.83904 A31 1.57541 0.00001 0.00000 0.00507 0.00555 1.58096 A32 1.83243 0.00013 0.00000 0.03582 0.03462 1.86705 A33 1.72928 -0.00036 0.00000 0.01355 0.01413 1.74341 A34 2.21293 0.00004 0.00000 -0.00197 -0.00294 2.20999 A35 2.09419 -0.00011 0.00000 -0.01814 -0.01868 2.07550 A36 1.87874 0.00015 0.00000 -0.00551 -0.00563 1.87312 A37 1.89708 0.00011 0.00000 -0.02955 -0.03067 1.86641 A38 1.59653 -0.00017 0.00000 0.00247 0.00327 1.59979 A39 1.74397 -0.00010 0.00000 -0.02119 -0.02104 1.72293 A40 2.19704 0.00010 0.00000 0.00693 0.00619 2.20324 A41 1.86753 -0.00028 0.00000 0.00321 0.00318 1.87072 A42 2.06768 0.00029 0.00000 0.01733 0.01688 2.08456 A43 1.88733 -0.00008 0.00000 -0.00075 -0.00071 1.88662 A44 2.26934 0.00025 0.00000 0.00692 0.00690 2.27624 A45 2.12625 -0.00017 0.00000 -0.00620 -0.00623 2.12002 A46 1.88507 -0.00036 0.00000 0.00355 0.00362 1.88869 A47 2.28523 -0.00027 0.00000 -0.00889 -0.00893 2.27630 A48 2.11269 0.00064 0.00000 0.00547 0.00542 2.11811 A49 1.89515 0.00062 0.00000 0.00171 0.00165 1.89681 D1 -0.64332 0.00023 0.00000 0.01970 0.02034 -0.62298 D2 2.99723 -0.00002 0.00000 -0.02612 -0.02592 2.97131 D3 1.20593 -0.00004 0.00000 -0.01804 -0.01815 1.18778 D4 2.75376 0.00018 0.00000 0.01371 0.01416 2.76793 D5 0.11113 -0.00008 0.00000 -0.03211 -0.03210 0.07903 D6 -1.68018 -0.00010 0.00000 -0.02403 -0.02433 -1.70450 D7 -0.00038 -0.00012 0.00000 0.00318 0.00314 0.00276 D8 -2.89765 -0.00002 0.00000 0.01218 0.01190 -2.88575 D9 2.88784 -0.00009 0.00000 0.00768 0.00785 2.89569 D10 -0.00943 0.00001 0.00000 0.01669 0.01661 0.00718 D11 2.89117 -0.00040 0.00000 -0.11077 -0.11125 2.77992 D12 -1.39426 -0.00045 0.00000 -0.12034 -0.12050 -1.51476 D13 0.68309 -0.00020 0.00000 -0.10168 -0.10160 0.58149 D14 -0.73272 -0.00008 0.00000 -0.06474 -0.06488 -0.79760 D15 1.26504 -0.00013 0.00000 -0.07432 -0.07413 1.19090 D16 -2.94080 0.00012 0.00000 -0.05566 -0.05523 -2.99603 D17 1.09294 -0.00008 0.00000 -0.07582 -0.07544 1.01750 D18 3.09069 -0.00013 0.00000 -0.08539 -0.08469 3.00600 D19 -1.11514 0.00012 0.00000 -0.06673 -0.06579 -1.18093 D20 -0.98027 -0.00002 0.00000 -0.05831 -0.05740 -1.03767 D21 1.26908 0.00005 0.00000 -0.05862 -0.05824 1.21084 D22 -2.93284 0.00030 0.00000 -0.04306 -0.04297 -2.97581 D23 1.12081 -0.00008 0.00000 -0.05011 -0.04952 1.07129 D24 -2.91303 -0.00002 0.00000 -0.05041 -0.05036 -2.96339 D25 -0.83176 0.00023 0.00000 -0.03486 -0.03509 -0.86686 D26 -3.09127 -0.00017 0.00000 -0.05868 -0.05805 3.13386 D27 -0.84192 -0.00010 0.00000 -0.05898 -0.05890 -0.90082 D28 1.23934 0.00015 0.00000 -0.04343 -0.04363 1.19572 D29 0.57989 -0.00003 0.00000 0.04618 0.04547 0.62536 D30 -2.80704 -0.00011 0.00000 0.03614 0.03566 -2.77139 D31 -2.94851 0.00004 0.00000 -0.01251 -0.01312 -2.96163 D32 -0.05226 -0.00004 0.00000 -0.02255 -0.02293 -0.07519 D33 -1.16612 0.00011 0.00000 -0.00831 -0.00810 -1.17422 D34 1.73013 0.00003 0.00000 -0.01835 -0.01791 1.71222 D35 -0.47571 0.00001 0.00000 -0.12341 -0.12353 -0.59924 D36 -2.67065 -0.00008 0.00000 -0.13472 -0.13422 -2.80488 D37 1.62413 -0.00011 0.00000 -0.13601 -0.13589 1.48824 D38 3.04006 -0.00004 0.00000 -0.06979 -0.07050 2.96956 D39 0.84512 -0.00013 0.00000 -0.08110 -0.08119 0.76393 D40 -1.14328 -0.00016 0.00000 -0.08238 -0.08286 -1.22614 D41 1.23276 -0.00006 0.00000 -0.06857 -0.06947 1.16328 D42 -0.96219 -0.00016 0.00000 -0.07988 -0.08017 -1.04235 D43 -2.95058 -0.00018 0.00000 -0.08116 -0.08183 -3.03242 D44 -1.18945 -0.00006 0.00000 -0.06575 -0.06591 -1.25536 D45 1.05168 0.00002 0.00000 -0.05827 -0.05873 0.99294 D46 2.99134 0.00009 0.00000 -0.04960 -0.04944 2.94190 D47 2.97617 -0.00006 0.00000 -0.05900 -0.05912 2.91705 D48 -1.06588 0.00001 0.00000 -0.05152 -0.05195 -1.11783 D49 0.87378 0.00009 0.00000 -0.04285 -0.04266 0.83113 D50 0.91640 -0.00010 0.00000 -0.05482 -0.05496 0.86143 D51 -3.12566 -0.00002 0.00000 -0.04734 -0.04779 3.10974 D52 -1.18599 0.00005 0.00000 -0.03866 -0.03850 -1.22449 D53 -0.13160 0.00004 0.00000 0.14103 0.14090 0.00930 D54 2.05172 0.00017 0.00000 0.15306 0.15253 2.20425 D55 -2.20932 0.00015 0.00000 0.15963 0.15957 -2.04974 D56 -2.33485 0.00022 0.00000 0.15463 0.15497 -2.17988 D57 -0.15153 0.00035 0.00000 0.16665 0.16660 0.01508 D58 1.87062 0.00033 0.00000 0.17322 0.17364 2.04427 D59 1.91327 0.00024 0.00000 0.16095 0.16089 2.07417 D60 -2.18659 0.00037 0.00000 0.17298 0.17253 -2.01406 D61 -0.16444 0.00035 0.00000 0.17954 0.17957 0.01513 D62 -0.04192 0.00007 0.00000 0.06910 0.06930 0.02737 D63 -1.89475 0.00015 0.00000 0.08701 0.08752 -1.80723 D64 1.82695 -0.00012 0.00000 0.03390 0.03424 1.86119 D65 1.73659 0.00021 0.00000 0.10434 0.10407 1.84066 D66 -0.11624 0.00029 0.00000 0.12225 0.12229 0.00606 D67 -2.67772 0.00001 0.00000 0.06915 0.06902 -2.60871 D68 -1.87224 0.00036 0.00000 0.04171 0.04157 -1.83067 D69 2.55812 0.00044 0.00000 0.05962 0.05979 2.61791 D70 -0.00337 0.00017 0.00000 0.00652 0.00652 0.00315 D71 -1.81633 -0.00042 0.00000 -0.05595 -0.05518 -1.87150 D72 1.30421 -0.00013 0.00000 -0.04864 -0.04803 1.25618 D73 2.79828 -0.00019 0.00000 -0.06603 -0.06571 2.73257 D74 -0.36437 0.00010 0.00000 -0.05872 -0.05856 -0.42293 D75 0.08623 -0.00037 0.00000 -0.01328 -0.01352 0.07271 D76 -3.07642 -0.00008 0.00000 -0.00597 -0.00637 -3.08279 D77 1.89422 0.00007 0.00000 -0.03642 -0.03718 1.85703 D78 -1.22245 -0.00007 0.00000 -0.03478 -0.03539 -1.25784 D79 -0.08129 0.00008 0.00000 0.00352 0.00363 -0.07766 D80 3.08523 -0.00006 0.00000 0.00515 0.00543 3.09065 D81 -2.69328 -0.00011 0.00000 -0.04135 -0.04158 -2.73487 D82 0.47324 -0.00025 0.00000 -0.03972 -0.03979 0.43345 D83 0.13620 -0.00025 0.00000 -0.01157 -0.01189 0.12431 D84 -3.02786 -0.00011 0.00000 -0.01283 -0.01328 -3.04113 D85 -0.13832 0.00038 0.00000 0.01556 0.01589 -0.12242 D86 3.02184 0.00013 0.00000 0.00932 0.00973 3.03157 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.270752 0.001800 NO RMS Displacement 0.062518 0.001200 NO Predicted change in Energy=-6.470764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759732 -2.317826 0.697698 2 6 0 0.481248 -1.940560 -0.615868 3 6 0 -0.880031 -0.726371 1.413913 4 6 0 0.054892 -1.685719 1.735526 5 1 0 1.650065 -2.900526 0.922428 6 1 0 0.412233 -1.780210 2.758553 7 6 0 -0.939015 -1.578114 -0.998982 8 1 0 -0.951897 -0.971873 -1.908757 9 1 0 -1.437233 -2.517783 -1.270439 10 6 0 -1.718479 -0.891333 0.162851 11 1 0 -2.150738 0.065315 -0.144199 12 1 0 -2.573392 -1.519996 0.444193 13 1 0 -1.314591 -0.107802 2.195535 14 1 0 1.116918 -2.292808 -1.424833 15 6 0 0.645145 0.783853 0.616836 16 1 0 0.991660 0.980274 1.620518 17 6 0 1.358329 0.144847 -0.401456 18 1 0 2.360814 -0.250229 -0.327793 19 6 0 0.894097 0.716679 -1.685922 20 6 0 -0.269284 1.752894 -0.026926 21 8 0 -0.155037 1.607406 -1.412582 22 8 0 -1.024985 2.552008 0.457912 23 8 0 1.258570 0.504464 -2.808207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394755 0.000000 3 C 2.394685 2.728983 0.000000 4 C 1.404794 2.403285 1.377629 0.000000 5 H 1.087536 2.157318 3.371927 2.163669 0.000000 6 H 2.157988 3.378934 2.142096 1.087752 2.481672 7 C 2.512298 1.515022 2.559494 2.911523 3.484813 8 H 3.396302 2.159587 3.332503 3.847596 4.301803 9 H 2.956383 2.107657 3.274962 3.457541 3.806121 10 C 2.909033 2.558530 1.515046 2.499839 3.995109 11 H 3.854736 3.342657 2.160828 3.385896 4.937612 12 H 3.436643 3.260587 2.106578 2.933067 4.469022 13 H 3.380908 3.806314 1.087383 2.139372 4.267235 14 H 2.152521 1.087464 3.807888 3.388853 2.482579 15 C 3.104849 2.994804 2.289601 2.774644 3.831175 16 H 3.432616 3.713922 2.541367 2.828123 3.997679 17 C 2.762466 2.272480 3.010787 3.101066 3.333478 18 H 2.808923 2.544204 3.709895 3.411039 3.015342 19 C 3.861077 2.894197 3.852129 4.264045 4.523179 20 C 4.260836 3.814676 2.931857 3.877549 5.122450 21 O 4.549454 3.691567 3.736470 4.560627 5.388145 22 O 5.192110 4.858488 3.418000 4.555959 6.091125 23 O 4.528303 3.374718 4.890283 5.185677 5.066050 6 7 8 9 10 6 H 0.000000 7 C 3.998222 0.000000 8 H 4.929304 1.093336 0.000000 9 H 4.494142 1.097673 1.741505 0.000000 10 C 3.473859 1.558553 2.210361 2.186037 0.000000 11 H 4.289609 2.213546 2.372055 2.906872 1.093757 12 H 3.786545 2.181128 2.909649 2.286131 1.097837 13 H 2.468979 3.536639 4.209914 4.223271 2.215592 14 H 4.273179 2.217881 2.501808 2.568684 3.538975 15 C 3.348973 3.270982 3.465795 4.335771 2.932417 16 H 3.041567 4.139401 4.477061 5.147189 3.601744 17 C 3.819241 2.933159 2.975930 3.957258 3.295278 18 H 3.957694 3.619757 3.740891 4.522780 4.158410 19 C 5.120547 3.016332 2.511684 4.008674 3.581790 20 C 4.550405 3.533985 3.381066 4.598816 3.021278 21 O 5.403341 3.306543 2.744787 4.322200 3.342160 22 O 5.111424 4.380393 4.245492 5.372144 3.524854 23 O 6.076581 3.527011 2.806198 4.331981 4.431507 11 12 13 14 15 11 H 0.000000 12 H 1.743001 0.000000 13 H 2.490675 2.577997 0.000000 14 H 4.228279 4.208192 4.877863 0.000000 15 C 2.985370 3.961882 2.669813 3.722476 0.000000 16 H 3.718338 4.510508 2.614067 4.472462 1.079829 17 C 3.519383 4.352614 3.735330 2.654758 1.397812 18 H 4.526298 5.153121 4.460500 2.631141 2.214761 19 C 3.474508 4.643660 4.541340 3.028998 2.317150 20 C 2.530128 4.030220 3.081264 4.499267 1.479747 21 O 2.823059 4.367688 4.159928 4.102400 2.331752 22 O 2.795264 4.356486 3.190266 5.621808 2.437409 23 O 4.348928 5.418531 5.659810 3.123863 3.490740 16 17 18 19 20 16 H 0.000000 17 C 2.218280 0.000000 18 H 2.680417 1.080041 0.000000 19 C 3.318365 1.480660 2.220514 0.000000 20 C 2.213819 2.318450 3.319705 2.275844 0.000000 21 O 3.302711 2.334893 3.310148 1.403136 1.397949 22 O 2.808711 3.494728 4.464695 3.412819 1.201971 23 O 4.462201 2.435513 2.817260 1.198916 3.410050 21 22 23 21 O 0.000000 22 O 2.268883 0.000000 23 O 2.272121 4.480468 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 2.317179 -0.741408 -0.686246 2 6 0 1.374057 -1.374925 0.122777 3 6 0 1.440258 1.352839 0.075107 4 6 0 2.342057 0.663039 -0.705148 5 1 0 2.849097 -1.304126 -1.449886 6 1 0 2.890525 1.176850 -1.491522 7 6 0 1.005397 -0.757646 1.456324 8 1 0 0.036131 -1.128817 1.800038 9 1 0 1.734456 -1.134229 2.185396 10 6 0 1.050440 0.800047 1.430772 11 1 0 0.111041 1.241924 1.775124 12 1 0 1.813276 1.150061 2.138456 13 1 0 1.326367 2.427287 -0.047336 14 1 0 1.224748 -2.448767 0.038229 15 6 0 -0.402046 0.694742 -1.114473 16 1 0 -0.114358 1.334781 -1.935214 17 6 0 -0.412174 -0.703029 -1.110956 18 1 0 -0.127329 -1.345601 -1.930988 19 6 0 -1.492453 -1.130356 -0.192946 20 6 0 -1.471608 1.145389 -0.196537 21 8 0 -2.033282 0.016708 0.407502 22 8 0 -1.857081 2.252959 0.066966 23 8 0 -1.890962 -2.227357 0.081240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984173 0.8610067 0.6628106 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1919104600 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.018462 0.002499 0.018181 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679091525 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001952749 0.000251377 -0.002300314 2 6 0.000901931 -0.000724916 0.001940131 3 6 -0.008836070 0.008801565 -0.003495185 4 6 0.009419542 -0.008485354 0.002815885 5 1 0.000022697 0.000247583 0.000206949 6 1 0.000128350 -0.000144452 0.000154002 7 6 0.000284401 0.000661947 0.000206015 8 1 -0.000086065 0.000064364 -0.000034312 9 1 -0.000286877 -0.000057369 0.000465101 10 6 -0.000387580 -0.000783327 -0.000371396 11 1 0.000435259 -0.000180025 -0.000228410 12 1 -0.000125144 -0.000058707 0.000036690 13 1 -0.000023942 -0.000327435 0.000450994 14 1 0.000157912 -0.000291808 0.000206208 15 6 -0.000559971 0.001240602 0.000522105 16 1 0.000487861 -0.000197139 0.000119026 17 6 -0.000974575 0.000240353 -0.000100798 18 1 0.000162786 0.000129059 -0.000424587 19 6 -0.001907034 0.001183723 0.003903823 20 6 0.000616448 0.000431477 0.000342774 21 8 0.001669179 -0.001594066 -0.000721563 22 8 -0.000742943 0.000227466 0.000857442 23 8 0.001596585 -0.000634920 -0.004550580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009419542 RMS 0.002434227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010932517 RMS 0.001052745 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03536 0.00108 0.00245 0.00640 0.00996 Eigenvalues --- 0.01259 0.01333 0.01383 0.01578 0.01987 Eigenvalues --- 0.02368 0.02554 0.02751 0.03055 0.03139 Eigenvalues --- 0.03718 0.03895 0.04095 0.04301 0.04524 Eigenvalues --- 0.04621 0.04900 0.05037 0.05140 0.06465 Eigenvalues --- 0.07498 0.07785 0.08192 0.08438 0.08643 Eigenvalues --- 0.09732 0.10089 0.10690 0.10747 0.11442 Eigenvalues --- 0.12458 0.14771 0.16601 0.17653 0.20476 Eigenvalues --- 0.22851 0.23647 0.25423 0.25960 0.27467 Eigenvalues --- 0.29448 0.30491 0.37167 0.38468 0.38691 Eigenvalues --- 0.38824 0.39206 0.39406 0.39433 0.39558 Eigenvalues --- 0.39690 0.39889 0.39901 0.40734 0.42226 Eigenvalues --- 0.54234 0.60757 0.62608 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D1 D29 1 0.61605 0.53196 -0.14285 0.14096 -0.13924 D30 D35 D67 D12 D4 1 -0.13348 0.12563 -0.12005 -0.11453 0.11402 RFO step: Lambda0=1.584312936D-05 Lambda=-8.96952633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02014816 RMS(Int)= 0.00026760 Iteration 2 RMS(Cart)= 0.00031644 RMS(Int)= 0.00012602 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63570 -0.00152 0.00000 -0.01662 -0.01656 2.61914 R2 2.65468 -0.00134 0.00000 -0.00596 -0.00581 2.64887 R3 2.05514 -0.00007 0.00000 0.00077 0.00077 2.05592 R4 2.86298 0.00068 0.00000 -0.00269 -0.00267 2.86030 R5 2.05501 0.00003 0.00000 0.00009 0.00009 2.05510 R6 4.29436 0.00081 0.00000 0.12633 0.12630 4.42067 R7 2.60334 0.01093 0.00000 0.05376 0.05384 2.65719 R8 2.86302 -0.00013 0.00000 0.00226 0.00230 2.86532 R9 2.05486 0.00015 0.00000 0.00033 0.00033 2.05519 R10 4.32672 0.00038 0.00000 -0.07795 -0.07805 4.24867 R11 2.05555 0.00020 0.00000 -0.00031 -0.00031 2.05524 R12 2.06611 0.00006 0.00000 0.00049 0.00049 2.06659 R13 2.07430 0.00006 0.00000 0.00102 0.00102 2.07532 R14 2.94524 -0.00019 0.00000 0.00156 0.00163 2.94687 R15 2.06690 -0.00027 0.00000 -0.00054 -0.00054 2.06636 R16 2.07461 0.00014 0.00000 0.00001 0.00001 2.07462 R17 2.04058 0.00023 0.00000 0.00104 0.00104 2.04162 R18 2.64148 0.00108 0.00000 0.00179 0.00161 2.64310 R19 2.79632 -0.00053 0.00000 0.00663 0.00665 2.80297 R20 2.04098 0.00008 0.00000 -0.00070 -0.00070 2.04029 R21 2.79804 0.00007 0.00000 -0.01021 -0.01021 2.78784 R22 2.65154 -0.00123 0.00000 -0.00755 -0.00758 2.64396 R23 2.26562 0.00486 0.00000 0.01041 0.01041 2.27604 R24 2.64174 0.00105 0.00000 -0.01225 -0.01228 2.62946 R25 2.27140 0.00096 0.00000 0.00164 0.00164 2.27304 A1 2.06449 0.00133 0.00000 0.01093 0.01107 2.07556 A2 2.09786 -0.00046 0.00000 -0.00202 -0.00211 2.09575 A3 2.09346 -0.00088 0.00000 -0.00816 -0.00820 2.08525 A4 2.08294 0.00052 0.00000 0.01096 0.01047 2.09340 A5 2.09009 -0.00084 0.00000 -0.00225 -0.00235 2.08774 A6 1.65319 0.00080 0.00000 -0.01223 -0.01202 1.64117 A7 2.02346 0.00021 0.00000 0.00611 0.00601 2.02947 A8 1.73771 -0.00075 0.00000 -0.02737 -0.02722 1.71049 A9 1.71311 0.00014 0.00000 0.00568 0.00562 1.71873 A10 2.08579 -0.00076 0.00000 -0.01246 -0.01291 2.07288 A11 2.09387 0.00025 0.00000 -0.01001 -0.01020 2.08367 A12 1.65945 -0.00040 0.00000 0.01367 0.01386 1.67331 A13 2.02010 0.00050 0.00000 0.00489 0.00453 2.02463 A14 1.72439 0.00032 0.00000 0.02286 0.02299 1.74738 A15 1.71250 0.00009 0.00000 0.00407 0.00396 1.71646 A16 2.07302 -0.00189 0.00000 -0.01114 -0.01098 2.06204 A17 2.08392 0.00080 0.00000 0.00943 0.00934 2.09326 A18 2.09786 0.00107 0.00000 0.00179 0.00173 2.09959 A19 1.93277 -0.00007 0.00000 -0.00248 -0.00247 1.93030 A20 1.85796 -0.00037 0.00000 0.00409 0.00405 1.86202 A21 1.96682 0.00105 0.00000 0.00211 0.00216 1.96897 A22 1.83749 0.00028 0.00000 0.00055 0.00055 1.83804 A23 1.94988 -0.00056 0.00000 -0.00114 -0.00116 1.94872 A24 1.91195 -0.00038 0.00000 -0.00301 -0.00303 1.90893 A25 1.96793 -0.00035 0.00000 0.00148 0.00154 1.96947 A26 1.93403 0.00002 0.00000 -0.00136 -0.00142 1.93261 A27 1.85635 0.00032 0.00000 -0.00070 -0.00069 1.85566 A28 1.95389 0.00001 0.00000 -0.00421 -0.00417 1.94972 A29 1.90515 0.00001 0.00000 0.00322 0.00316 1.90831 A30 1.83904 0.00004 0.00000 0.00191 0.00192 1.84096 A31 1.58096 0.00034 0.00000 0.01982 0.01994 1.60090 A32 1.86705 -0.00004 0.00000 0.01286 0.01259 1.87965 A33 1.74341 -0.00029 0.00000 -0.00987 -0.00969 1.73373 A34 2.20999 -0.00016 0.00000 -0.00945 -0.00970 2.20029 A35 2.07550 0.00011 0.00000 0.00740 0.00728 2.08278 A36 1.87312 0.00003 0.00000 -0.01070 -0.01066 1.86246 A37 1.86641 0.00017 0.00000 -0.01335 -0.01348 1.85293 A38 1.59979 -0.00039 0.00000 -0.02761 -0.02737 1.57242 A39 1.72293 0.00035 0.00000 0.00833 0.00838 1.73132 A40 2.20324 0.00029 0.00000 0.01411 0.01363 2.21687 A41 1.87072 0.00004 0.00000 0.00730 0.00731 1.87803 A42 2.08456 -0.00038 0.00000 -0.00303 -0.00327 2.08128 A43 1.88662 -0.00028 0.00000 -0.00296 -0.00296 1.88366 A44 2.27624 0.00021 0.00000 0.00387 0.00384 2.28008 A45 2.12002 0.00007 0.00000 -0.00064 -0.00067 2.11935 A46 1.88869 -0.00062 0.00000 0.00182 0.00180 1.89049 A47 2.27630 -0.00027 0.00000 -0.00494 -0.00499 2.27131 A48 2.11811 0.00089 0.00000 0.00292 0.00286 2.12097 A49 1.89681 0.00082 0.00000 0.00504 0.00501 1.90181 D1 -0.62298 -0.00003 0.00000 0.01661 0.01670 -0.60628 D2 2.97131 0.00017 0.00000 -0.02144 -0.02129 2.95002 D3 1.18778 -0.00031 0.00000 -0.02026 -0.02017 1.16760 D4 2.76793 0.00012 0.00000 0.01440 0.01442 2.78235 D5 0.07903 0.00031 0.00000 -0.02365 -0.02356 0.05547 D6 -1.70450 -0.00016 0.00000 -0.02247 -0.02245 -1.72695 D7 0.00276 0.00013 0.00000 -0.01261 -0.01255 -0.00979 D8 -2.88575 0.00005 0.00000 -0.01320 -0.01317 -2.89892 D9 2.89569 0.00005 0.00000 -0.00951 -0.00941 2.88628 D10 0.00718 -0.00003 0.00000 -0.01010 -0.01004 -0.00286 D11 2.77992 0.00056 0.00000 -0.02513 -0.02517 2.75475 D12 -1.51476 0.00065 0.00000 -0.02348 -0.02353 -1.53829 D13 0.58149 0.00055 0.00000 -0.02328 -0.02333 0.55816 D14 -0.79760 0.00010 0.00000 0.00933 0.00942 -0.78818 D15 1.19090 0.00019 0.00000 0.01098 0.01106 1.20196 D16 -2.99603 0.00009 0.00000 0.01118 0.01126 -2.98477 D17 1.01750 -0.00008 0.00000 0.00280 0.00278 1.02028 D18 3.00600 0.00001 0.00000 0.00445 0.00443 3.01042 D19 -1.18093 -0.00009 0.00000 0.00465 0.00462 -1.17631 D20 -1.03767 -0.00069 0.00000 0.01213 0.01193 -1.02574 D21 1.21084 -0.00049 0.00000 0.01220 0.01232 1.22315 D22 -2.97581 -0.00091 0.00000 0.00477 0.00468 -2.97114 D23 1.07129 -0.00010 0.00000 0.01507 0.01503 1.08632 D24 -2.96339 0.00010 0.00000 0.01514 0.01542 -2.94798 D25 -0.86686 -0.00032 0.00000 0.00771 0.00777 -0.85908 D26 3.13386 -0.00003 0.00000 0.01606 0.01595 -3.13337 D27 -0.90082 0.00017 0.00000 0.01613 0.01634 -0.88449 D28 1.19572 -0.00025 0.00000 0.00870 0.00869 1.20441 D29 0.62536 -0.00012 0.00000 0.01170 0.01156 0.63692 D30 -2.77139 -0.00009 0.00000 0.01340 0.01331 -2.75808 D31 -2.96163 0.00000 0.00000 -0.03144 -0.03129 -2.99292 D32 -0.07519 0.00003 0.00000 -0.02973 -0.02954 -0.10473 D33 -1.17422 -0.00008 0.00000 -0.02050 -0.02055 -1.19477 D34 1.71222 -0.00005 0.00000 -0.01880 -0.01880 1.69342 D35 -0.59924 0.00025 0.00000 -0.01979 -0.01970 -0.61894 D36 -2.80488 0.00049 0.00000 -0.01423 -0.01420 -2.81907 D37 1.48824 0.00027 0.00000 -0.01543 -0.01538 1.47286 D38 2.96956 0.00018 0.00000 0.02505 0.02519 2.99475 D39 0.76393 0.00043 0.00000 0.03060 0.03069 0.79462 D40 -1.22614 0.00020 0.00000 0.02941 0.02951 -1.19664 D41 1.16328 -0.00023 0.00000 0.00687 0.00686 1.17014 D42 -1.04235 0.00001 0.00000 0.01242 0.01236 -1.02999 D43 -3.03242 -0.00021 0.00000 0.01123 0.01117 -3.02125 D44 -1.25536 -0.00023 0.00000 0.01033 0.01029 -1.24508 D45 0.99294 -0.00028 0.00000 0.01140 0.01158 1.00453 D46 2.94190 -0.00038 0.00000 -0.00021 -0.00010 2.94180 D47 2.91705 0.00058 0.00000 0.01549 0.01532 2.93237 D48 -1.11783 0.00053 0.00000 0.01656 0.01662 -1.10121 D49 0.83113 0.00043 0.00000 0.00494 0.00494 0.83606 D50 0.86143 -0.00004 0.00000 0.00384 0.00371 0.86515 D51 3.10974 -0.00009 0.00000 0.00491 0.00501 3.11475 D52 -1.22449 -0.00019 0.00000 -0.00671 -0.00667 -1.23116 D53 0.00930 0.00041 0.00000 0.02960 0.02965 0.03895 D54 2.20425 0.00017 0.00000 0.02556 0.02561 2.22986 D55 -2.04974 0.00022 0.00000 0.02744 0.02747 -2.02227 D56 -2.17988 0.00013 0.00000 0.03218 0.03219 -2.14769 D57 0.01508 -0.00011 0.00000 0.02813 0.02815 0.04322 D58 2.04427 -0.00006 0.00000 0.03001 0.03001 2.07428 D59 2.07417 0.00035 0.00000 0.03405 0.03407 2.10823 D60 -2.01406 0.00011 0.00000 0.03000 0.03002 -1.98404 D61 0.01513 0.00016 0.00000 0.03188 0.03189 0.04701 D62 0.02737 -0.00075 0.00000 -0.01792 -0.01784 0.00954 D63 -1.80723 -0.00052 0.00000 0.02312 0.02345 -1.78378 D64 1.86119 -0.00027 0.00000 -0.01105 -0.01104 1.85015 D65 1.84066 -0.00041 0.00000 0.01478 0.01459 1.85525 D66 0.00606 -0.00019 0.00000 0.05582 0.05588 0.06194 D67 -2.60871 0.00006 0.00000 0.02165 0.02138 -2.58732 D68 -1.83067 -0.00042 0.00000 -0.00777 -0.00768 -1.83835 D69 2.61791 -0.00019 0.00000 0.03328 0.03360 2.65151 D70 0.00315 0.00006 0.00000 -0.00090 -0.00089 0.00226 D71 -1.87150 0.00008 0.00000 -0.00819 -0.00807 -1.87957 D72 1.25618 -0.00007 0.00000 -0.02527 -0.02514 1.23104 D73 2.73257 -0.00018 0.00000 -0.02738 -0.02747 2.70510 D74 -0.42293 -0.00032 0.00000 -0.04446 -0.04454 -0.46747 D75 0.07271 -0.00008 0.00000 -0.00144 -0.00143 0.07129 D76 -3.08279 -0.00022 0.00000 -0.01852 -0.01850 -3.10129 D77 1.85703 0.00024 0.00000 -0.00599 -0.00610 1.85093 D78 -1.25784 0.00014 0.00000 -0.01757 -0.01770 -1.27553 D79 -0.07766 -0.00009 0.00000 0.00318 0.00315 -0.07451 D80 3.09065 -0.00019 0.00000 -0.00841 -0.00845 3.08221 D81 -2.73487 -0.00009 0.00000 -0.03408 -0.03390 -2.76876 D82 0.43345 -0.00019 0.00000 -0.04566 -0.04549 0.38795 D83 0.12431 0.00010 0.00000 -0.00376 -0.00373 0.12058 D84 -3.04113 0.00019 0.00000 0.00667 0.00667 -3.03446 D85 -0.12242 -0.00006 0.00000 0.00288 0.00287 -0.11956 D86 3.03157 0.00008 0.00000 0.01818 0.01825 3.04982 Item Value Threshold Converged? Maximum Force 0.010933 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.097883 0.001800 NO RMS Displacement 0.020160 0.001200 NO Predicted change in Energy=-4.705869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752784 -2.336474 0.698702 2 6 0 0.469680 -1.985122 -0.611784 3 6 0 -0.865153 -0.694448 1.396954 4 6 0 0.071144 -1.686848 1.737054 5 1 0 1.638987 -2.925168 0.926089 6 1 0 0.428500 -1.776433 2.760342 7 6 0 -0.939573 -1.593739 -1.001443 8 1 0 -0.932934 -0.989191 -1.912722 9 1 0 -1.460903 -2.521488 -1.272684 10 6 0 -1.711565 -0.885250 0.153480 11 1 0 -2.141878 0.065996 -0.171536 12 1 0 -2.565855 -1.505838 0.454001 13 1 0 -1.302421 -0.081841 2.181997 14 1 0 1.109014 -2.344606 -1.414722 15 6 0 0.639907 0.787555 0.626688 16 1 0 1.001492 0.988412 1.624750 17 6 0 1.359151 0.168166 -0.400596 18 1 0 2.353938 -0.246903 -0.338859 19 6 0 0.895253 0.741275 -1.678381 20 6 0 -0.282112 1.752752 -0.020113 21 8 0 -0.158331 1.618631 -1.399541 22 8 0 -1.059985 2.528973 0.468983 23 8 0 1.269879 0.548180 -2.806659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385990 0.000000 3 C 2.408636 2.735442 0.000000 4 C 1.401721 2.401008 1.406122 0.000000 5 H 1.087944 2.148493 3.386524 2.156208 0.000000 6 H 2.160826 3.378829 2.168653 1.087588 2.479790 7 C 2.511219 1.513608 2.562533 2.920546 3.483828 8 H 3.387676 2.156766 3.323465 3.849125 4.292042 9 H 2.970017 2.109888 3.289371 3.478839 3.821895 10 C 2.911414 2.559917 1.516261 2.515615 3.998048 11 H 3.861119 3.349796 2.160662 3.407733 4.944369 12 H 3.429752 3.252704 2.107107 2.938155 4.462966 13 H 3.392256 3.816809 1.087558 2.158866 4.279450 14 H 2.143251 1.087514 3.811283 3.382826 2.469275 15 C 3.126897 3.041468 2.248299 2.771114 3.856438 16 H 3.460389 3.758565 2.523544 2.834639 4.026243 17 C 2.801670 2.339318 2.987108 3.109596 3.377442 18 H 2.829582 2.578046 3.684547 3.404997 3.047023 19 C 3.891447 2.958374 3.823351 4.270847 4.558421 20 C 4.278957 3.858363 2.887352 3.878566 5.144789 21 O 4.568984 3.741924 3.697339 4.562574 5.411564 22 O 5.197256 4.887226 3.359990 4.545394 6.102544 23 O 4.569045 3.446072 4.875741 5.203618 5.112122 6 7 8 9 10 6 H 0.000000 7 C 4.006998 0.000000 8 H 4.930596 1.093595 0.000000 9 H 4.515557 1.098215 1.742508 0.000000 10 C 3.488526 1.559415 2.210488 2.184960 0.000000 11 H 4.312458 2.211109 2.367846 2.893325 1.093469 12 H 3.789273 2.184225 2.921427 2.287774 1.097841 13 H 2.490424 3.542850 4.210288 4.232236 2.219853 14 H 4.268147 2.220655 2.500940 2.579910 3.541842 15 C 3.342335 3.288789 3.475523 4.355547 2.924316 16 H 3.043396 4.163188 4.490727 5.174739 3.610530 17 C 3.826108 2.957949 2.979875 3.993430 3.293324 18 H 3.956238 3.619420 3.719080 4.538587 4.144658 19 C 5.124351 3.045837 2.528180 4.044958 3.577261 20 C 4.548741 3.548840 3.394670 4.607343 3.005416 21 O 5.401431 3.329886 2.768411 4.342047 3.330740 22 O 5.099257 4.378745 4.250428 5.357359 3.490131 23 O 6.091243 3.567674 2.831081 4.385557 4.439161 11 12 13 14 15 11 H 0.000000 12 H 1.744051 0.000000 13 H 2.503130 2.570992 0.000000 14 H 4.233770 4.207175 4.885848 0.000000 15 C 2.982640 3.945426 2.635806 3.768003 0.000000 16 H 3.736077 4.507538 2.600766 4.512091 1.080377 17 C 3.510002 4.351816 3.717022 2.721221 1.398666 18 H 4.509796 5.139835 4.444201 2.666022 2.222675 19 C 3.456986 4.644980 4.517722 3.104491 2.319631 20 C 2.515314 4.007327 3.042375 4.546263 1.483265 21 O 2.802344 4.358222 4.126495 4.160967 2.330982 22 O 2.765323 4.306689 3.132018 5.657267 2.438655 23 O 4.337795 5.437256 5.648039 3.214277 3.498863 16 17 18 19 20 16 H 0.000000 17 C 2.214215 0.000000 18 H 2.685307 1.079672 0.000000 19 C 3.314067 1.475260 2.213272 0.000000 20 C 2.222033 2.312882 3.324000 2.271371 0.000000 21 O 3.299804 2.324757 3.304052 1.399124 1.391450 22 O 2.821137 3.490243 4.473585 3.410278 1.202839 23 O 4.461303 2.437524 2.810227 1.204426 3.409473 21 22 23 21 O 0.000000 22 O 2.265631 0.000000 23 O 2.272803 4.481255 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 2.345352 -0.720749 -0.675733 2 6 0 1.435335 -1.371237 0.142621 3 6 0 1.386384 1.362531 0.060372 4 6 0 2.334647 0.680162 -0.722155 5 1 0 2.891355 -1.277366 -1.434469 6 1 0 2.871978 1.201159 -1.511258 7 6 0 1.029468 -0.752215 1.462883 8 1 0 0.064305 -1.147001 1.792359 9 1 0 1.755274 -1.099494 2.210330 10 6 0 1.031052 0.806754 1.425619 11 1 0 0.081924 1.220729 1.776979 12 1 0 1.791431 1.186236 2.120653 13 1 0 1.265403 2.436208 -0.063578 14 1 0 1.309061 -2.447966 0.056624 15 6 0 -0.408079 0.693780 -1.117561 16 1 0 -0.136893 1.325194 -1.951221 17 6 0 -0.421755 -0.704815 -1.114163 18 1 0 -0.116211 -1.359805 -1.916237 19 6 0 -1.494071 -1.138277 -0.198390 20 6 0 -1.480741 1.133047 -0.192080 21 8 0 -2.035149 0.003654 0.402257 22 8 0 -1.856757 2.240446 0.089168 23 8 0 -1.898490 -2.240573 0.069992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970221 0.8563934 0.6603087 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0714723646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000035 -0.000279 -0.004392 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679034556 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001801454 -0.001105754 0.003559821 2 6 -0.000710036 0.001857995 -0.003517810 3 6 0.006238467 -0.007281748 0.002827014 4 6 -0.007852514 0.007588166 -0.002607243 5 1 0.000023726 -0.000029506 -0.000106356 6 1 -0.000114331 0.000183859 -0.000143168 7 6 0.000020788 0.000612263 0.000146277 8 1 -0.000137554 -0.000143023 -0.000083456 9 1 -0.000018972 0.000016154 0.000285896 10 6 0.000595727 -0.000413378 0.000223805 11 1 0.000002592 -0.000159560 -0.000122624 12 1 0.000102620 -0.000112241 -0.000163362 13 1 0.000192854 0.000092789 -0.000084721 14 1 -0.000271280 -0.000100568 -0.000119544 15 6 0.000143405 -0.001555868 -0.001062160 16 1 -0.000295600 0.000199491 0.000056829 17 6 0.000927903 -0.000945920 -0.000704054 18 1 0.000197103 0.000275986 0.000581621 19 6 0.002700464 -0.001788528 -0.002814442 20 6 -0.001611256 0.001409324 0.003389623 21 8 -0.001219541 0.000976416 -0.002632574 22 8 0.000639030 0.000056470 0.000179374 23 8 -0.001355046 0.000367181 0.002911256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852514 RMS 0.002160309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009450646 RMS 0.000948584 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 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03595 -0.00586 0.00132 0.00629 0.00996 Eigenvalues --- 0.01261 0.01344 0.01400 0.01590 0.02002 Eigenvalues --- 0.02364 0.02545 0.02749 0.03065 0.03142 Eigenvalues --- 0.03713 0.03902 0.04117 0.04293 0.04509 Eigenvalues --- 0.04615 0.04895 0.05039 0.05147 0.06459 Eigenvalues --- 0.07485 0.07781 0.08199 0.08440 0.08624 Eigenvalues --- 0.09760 0.10100 0.10683 0.10762 0.11606 Eigenvalues --- 0.12443 0.14793 0.16606 0.17926 0.20469 Eigenvalues --- 0.22854 0.23691 0.25468 0.26570 0.28804 Eigenvalues --- 0.29505 0.30541 0.37324 0.38475 0.38693 Eigenvalues --- 0.38831 0.39210 0.39411 0.39444 0.39561 Eigenvalues --- 0.39693 0.39894 0.39902 0.40810 0.42255 Eigenvalues --- 0.54229 0.60826 0.62699 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D13 D29 1 0.57323 0.57143 0.15021 -0.14978 -0.13229 D30 D12 D35 D69 R7 1 -0.12763 -0.12202 0.12160 0.12099 -0.12004 RFO step: Lambda0=1.011689689D-05 Lambda=-5.89060639D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.04636331 RMS(Int)= 0.00140409 Iteration 2 RMS(Cart)= 0.00216910 RMS(Int)= 0.00034722 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00034722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61914 0.00271 0.00000 0.01398 0.01384 2.63298 R2 2.64887 0.00082 0.00000 0.00014 -0.00008 2.64879 R3 2.05592 0.00001 0.00000 -0.00067 -0.00067 2.05525 R4 2.86030 -0.00064 0.00000 -0.00320 -0.00300 2.85731 R5 2.05510 -0.00004 0.00000 -0.00054 -0.00054 2.05457 R6 4.42067 -0.00092 0.00000 0.16445 0.16427 4.58494 R7 2.65719 -0.00945 0.00000 -0.03850 -0.03857 2.61862 R8 2.86532 0.00006 0.00000 0.01172 0.01188 2.87720 R9 2.05519 -0.00009 0.00000 0.00057 0.00057 2.05576 R10 4.24867 0.00009 0.00000 -0.21519 -0.21515 4.03352 R11 2.05524 -0.00019 0.00000 0.00010 0.00010 2.05534 R12 2.06659 -0.00001 0.00000 0.00135 0.00135 2.06794 R13 2.07532 -0.00008 0.00000 0.00095 0.00095 2.07627 R14 2.94687 -0.00060 0.00000 -0.00164 -0.00118 2.94569 R15 2.06636 -0.00010 0.00000 -0.00033 -0.00033 2.06602 R16 2.07462 -0.00006 0.00000 -0.00227 -0.00227 2.07235 R17 2.04162 -0.00001 0.00000 0.00232 0.00232 2.04394 R18 2.64310 0.00032 0.00000 0.00059 0.00048 2.64358 R19 2.80297 0.00068 0.00000 0.01239 0.01251 2.81548 R20 2.04029 0.00011 0.00000 -0.00123 -0.00123 2.03906 R21 2.78784 -0.00003 0.00000 -0.01444 -0.01450 2.77334 R22 2.64396 0.00203 0.00000 0.02791 0.02777 2.67173 R23 2.27604 -0.00321 0.00000 -0.00963 -0.00963 2.26640 R24 2.62946 0.00268 0.00000 -0.01373 -0.01377 2.61569 R25 2.27304 -0.00030 0.00000 0.00008 0.00008 2.27311 A1 2.07556 -0.00140 0.00000 -0.00525 -0.00493 2.07063 A2 2.09575 0.00055 0.00000 -0.00202 -0.00223 2.09352 A3 2.08525 0.00084 0.00000 0.01076 0.01051 2.09576 A4 2.09340 -0.00083 0.00000 0.00780 0.00664 2.10004 A5 2.08774 0.00072 0.00000 0.00234 0.00179 2.08953 A6 1.64117 -0.00065 0.00000 -0.02935 -0.02928 1.61189 A7 2.02947 0.00010 0.00000 0.01271 0.01256 2.04202 A8 1.71049 0.00078 0.00000 -0.03644 -0.03653 1.67396 A9 1.71873 -0.00010 0.00000 0.00921 0.00954 1.72827 A10 2.07288 0.00049 0.00000 -0.00808 -0.00922 2.06365 A11 2.08367 -0.00055 0.00000 -0.00779 -0.00866 2.07501 A12 1.67331 0.00025 0.00000 0.02772 0.02797 1.70128 A13 2.02463 0.00005 0.00000 -0.01478 -0.01520 2.00943 A14 1.74738 -0.00021 0.00000 0.03357 0.03338 1.78076 A15 1.71646 -0.00003 0.00000 0.00339 0.00374 1.72020 A16 2.06204 0.00192 0.00000 0.00872 0.00910 2.07114 A17 2.09326 -0.00079 0.00000 -0.00763 -0.00790 2.08536 A18 2.09959 -0.00109 0.00000 -0.00436 -0.00458 2.09501 A19 1.93030 0.00010 0.00000 -0.00535 -0.00541 1.92489 A20 1.86202 0.00037 0.00000 0.00689 0.00679 1.86880 A21 1.96897 -0.00063 0.00000 -0.00449 -0.00422 1.96475 A22 1.83804 -0.00008 0.00000 -0.00072 -0.00067 1.83737 A23 1.94872 0.00049 0.00000 0.00551 0.00542 1.95414 A24 1.90893 -0.00022 0.00000 -0.00146 -0.00153 1.90739 A25 1.96947 0.00050 0.00000 0.00231 0.00254 1.97200 A26 1.93261 0.00017 0.00000 0.00101 0.00091 1.93352 A27 1.85566 -0.00029 0.00000 0.00086 0.00081 1.85647 A28 1.94972 -0.00044 0.00000 -0.00553 -0.00556 1.94416 A29 1.90831 -0.00008 0.00000 0.00210 0.00200 1.91030 A30 1.84096 0.00011 0.00000 -0.00058 -0.00054 1.84042 A31 1.60090 -0.00019 0.00000 0.01556 0.01567 1.61657 A32 1.87965 0.00002 0.00000 0.04082 0.04020 1.91985 A33 1.73373 0.00018 0.00000 -0.01001 -0.00982 1.72390 A34 2.20029 0.00001 0.00000 -0.00650 -0.00724 2.19305 A35 2.08278 -0.00064 0.00000 -0.02347 -0.02377 2.05901 A36 1.86246 0.00061 0.00000 0.00199 0.00165 1.86411 A37 1.85293 -0.00032 0.00000 -0.03903 -0.03959 1.81334 A38 1.57242 0.00053 0.00000 -0.03835 -0.03807 1.53435 A39 1.73132 -0.00037 0.00000 0.02845 0.02881 1.76012 A40 2.21687 -0.00041 0.00000 0.01167 0.01016 2.22702 A41 1.87803 0.00029 0.00000 0.00187 0.00177 1.87979 A42 2.08128 0.00016 0.00000 0.01387 0.01370 2.09498 A43 1.88366 0.00021 0.00000 0.00090 0.00070 1.88435 A44 2.28008 0.00010 0.00000 0.00818 0.00823 2.28831 A45 2.11935 -0.00031 0.00000 -0.00888 -0.00883 2.11052 A46 1.89049 -0.00049 0.00000 -0.00128 -0.00121 1.88928 A47 2.27131 -0.00012 0.00000 -0.01177 -0.01181 2.25951 A48 2.12097 0.00061 0.00000 0.01312 0.01308 2.13405 A49 1.90181 -0.00061 0.00000 -0.00095 -0.00112 1.90069 D1 -0.60628 0.00005 0.00000 0.03743 0.03727 -0.56901 D2 2.95002 0.00004 0.00000 -0.02770 -0.02784 2.92218 D3 1.16760 0.00041 0.00000 -0.02139 -0.02187 1.14574 D4 2.78235 -0.00003 0.00000 0.02002 0.02006 2.80242 D5 0.05547 -0.00004 0.00000 -0.04511 -0.04504 0.01042 D6 -1.72695 0.00032 0.00000 -0.03880 -0.03907 -1.76602 D7 -0.00979 0.00002 0.00000 -0.04326 -0.04328 -0.05307 D8 -2.89892 0.00002 0.00000 -0.02833 -0.02822 -2.92715 D9 2.88628 0.00006 0.00000 -0.02778 -0.02789 2.85839 D10 -0.00286 0.00006 0.00000 -0.01284 -0.01283 -0.01569 D11 2.75475 -0.00035 0.00000 -0.02931 -0.02943 2.72532 D12 -1.53829 -0.00019 0.00000 -0.02905 -0.02923 -1.56752 D13 0.55816 -0.00059 0.00000 -0.02896 -0.02915 0.52901 D14 -0.78818 -0.00018 0.00000 0.03138 0.03152 -0.75666 D15 1.20196 -0.00003 0.00000 0.03163 0.03173 1.23369 D16 -2.98477 -0.00043 0.00000 0.03173 0.03181 -2.95296 D17 1.02028 0.00015 0.00000 0.02554 0.02562 1.04590 D18 3.01042 0.00031 0.00000 0.02580 0.02583 3.03625 D19 -1.17631 -0.00009 0.00000 0.02589 0.02591 -1.15040 D20 -1.02574 0.00070 0.00000 0.04516 0.04367 -0.98206 D21 1.22315 0.00039 0.00000 0.03410 0.03423 1.25738 D22 -2.97114 0.00062 0.00000 0.04371 0.04316 -2.92798 D23 1.08632 -0.00015 0.00000 0.04101 0.04024 1.12655 D24 -2.94798 -0.00046 0.00000 0.02995 0.03079 -2.91719 D25 -0.85908 -0.00023 0.00000 0.03956 0.03972 -0.81936 D26 -3.13337 0.00013 0.00000 0.04751 0.04656 -3.08682 D27 -0.88449 -0.00019 0.00000 0.03646 0.03711 -0.84737 D28 1.20441 0.00004 0.00000 0.04606 0.04604 1.25045 D29 0.63692 0.00002 0.00000 0.03355 0.03359 0.67051 D30 -2.75808 0.00006 0.00000 0.01808 0.01796 -2.74011 D31 -2.99292 0.00000 0.00000 -0.03896 -0.03876 -3.03168 D32 -0.10473 0.00005 0.00000 -0.05443 -0.05439 -0.15912 D33 -1.19477 -0.00001 0.00000 -0.02015 -0.01976 -1.21453 D34 1.69342 0.00004 0.00000 -0.03562 -0.03538 1.65804 D35 -0.61894 -0.00034 0.00000 -0.02393 -0.02375 -0.64270 D36 -2.81907 -0.00029 0.00000 -0.01916 -0.01903 -2.83811 D37 1.47286 -0.00034 0.00000 -0.01944 -0.01928 1.45357 D38 2.99475 -0.00016 0.00000 0.04433 0.04422 3.03897 D39 0.79462 -0.00010 0.00000 0.04911 0.04895 0.84356 D40 -1.19664 -0.00016 0.00000 0.04882 0.04869 -1.14794 D41 1.17014 -0.00003 0.00000 0.02654 0.02664 1.19678 D42 -1.02999 0.00003 0.00000 0.03132 0.03136 -0.99863 D43 -3.02125 -0.00003 0.00000 0.03103 0.03111 -2.99013 D44 -1.24508 0.00044 0.00000 0.03161 0.03179 -1.21329 D45 1.00453 0.00037 0.00000 0.04336 0.04435 1.04888 D46 2.94180 0.00111 0.00000 0.05367 0.05418 2.99597 D47 2.93237 -0.00009 0.00000 0.02501 0.02469 2.95706 D48 -1.10121 -0.00016 0.00000 0.03677 0.03725 -1.06396 D49 0.83606 0.00058 0.00000 0.04707 0.04708 0.88314 D50 0.86515 -0.00007 0.00000 0.03072 0.03046 0.89561 D51 3.11475 -0.00015 0.00000 0.04247 0.04302 -3.12541 D52 -1.23116 0.00060 0.00000 0.05278 0.05285 -1.17832 D53 0.03895 -0.00026 0.00000 0.01927 0.01931 0.05826 D54 2.22986 0.00002 0.00000 0.01802 0.01808 2.24794 D55 -2.02227 -0.00016 0.00000 0.01536 0.01537 -2.00690 D56 -2.14769 -0.00029 0.00000 0.02556 0.02555 -2.12214 D57 0.04322 -0.00001 0.00000 0.02431 0.02432 0.06754 D58 2.07428 -0.00019 0.00000 0.02165 0.02161 2.09589 D59 2.10823 -0.00034 0.00000 0.02410 0.02414 2.13237 D60 -1.98404 -0.00006 0.00000 0.02285 0.02290 -1.96114 D61 0.04701 -0.00024 0.00000 0.02019 0.02020 0.06721 D62 0.00954 0.00062 0.00000 -0.04254 -0.04250 -0.03296 D63 -1.78378 0.00037 0.00000 0.03601 0.03638 -1.74740 D64 1.85015 0.00019 0.00000 -0.02596 -0.02593 1.82422 D65 1.85525 0.00038 0.00000 0.00952 0.00936 1.86461 D66 0.06194 0.00013 0.00000 0.08807 0.08823 0.15017 D67 -2.58732 -0.00005 0.00000 0.02610 0.02593 -2.56139 D68 -1.83835 0.00015 0.00000 -0.04856 -0.04863 -1.88699 D69 2.65151 -0.00009 0.00000 0.02999 0.03024 2.68176 D70 0.00226 -0.00028 0.00000 -0.03198 -0.03206 -0.02980 D71 -1.87957 -0.00005 0.00000 -0.02440 -0.02388 -1.90345 D72 1.23104 0.00007 0.00000 -0.02149 -0.02110 1.20994 D73 2.70510 0.00022 0.00000 -0.03116 -0.03095 2.67415 D74 -0.46747 0.00034 0.00000 -0.02825 -0.02817 -0.49564 D75 0.07129 0.00022 0.00000 0.01661 0.01643 0.08772 D76 -3.10129 0.00035 0.00000 0.01952 0.01921 -3.08208 D77 1.85093 -0.00020 0.00000 0.00744 0.00693 1.85786 D78 -1.27553 -0.00013 0.00000 -0.00770 -0.00820 -1.28373 D79 -0.07451 0.00021 0.00000 0.03805 0.03809 -0.03641 D80 3.08221 0.00028 0.00000 0.02291 0.02297 3.10517 D81 -2.76876 0.00024 0.00000 -0.01787 -0.01778 -2.78654 D82 0.38795 0.00031 0.00000 -0.03302 -0.03291 0.35505 D83 0.12058 -0.00012 0.00000 -0.02730 -0.02750 0.09308 D84 -3.03446 -0.00018 0.00000 -0.01367 -0.01405 -3.04851 D85 -0.11956 -0.00001 0.00000 0.00809 0.00820 -0.11135 D86 3.04982 -0.00010 0.00000 0.00598 0.00617 3.05599 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.190889 0.001800 NO RMS Displacement 0.047318 0.001200 NO Predicted change in Energy=-9.283760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748629 -2.349681 0.722853 2 6 0 0.461264 -2.060185 -0.609413 3 6 0 -0.817785 -0.647060 1.352042 4 6 0 0.067017 -1.646041 1.725348 5 1 0 1.626117 -2.941616 0.972811 6 1 0 0.414085 -1.709332 2.754183 7 6 0 -0.932884 -1.638674 -1.015479 8 1 0 -0.899435 -1.062717 -1.945352 9 1 0 -1.487810 -2.554353 -1.261986 10 6 0 -1.680455 -0.873021 0.117986 11 1 0 -2.093938 0.071891 -0.244593 12 1 0 -2.544317 -1.462209 0.448471 13 1 0 -1.270057 -0.029700 2.125189 14 1 0 1.111686 -2.436444 -1.395192 15 6 0 0.627512 0.750237 0.634727 16 1 0 1.005407 0.945473 1.629186 17 6 0 1.356007 0.186947 -0.418355 18 1 0 2.341165 -0.251278 -0.376993 19 6 0 0.869903 0.784900 -1.667341 20 6 0 -0.300511 1.747565 0.031506 21 8 0 -0.184709 1.669866 -1.345614 22 8 0 -1.068113 2.501045 0.569997 23 8 0 1.220247 0.630975 -2.803984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393312 0.000000 3 C 2.397593 2.734994 0.000000 4 C 1.401678 2.403758 1.385711 0.000000 5 H 1.087590 2.153424 3.373643 2.162318 0.000000 6 H 2.155985 3.382174 2.147539 1.087641 2.482103 7 C 2.520875 1.512022 2.569378 2.917531 3.492770 8 H 3.389942 2.152017 3.324492 3.840357 4.292360 9 H 2.997188 2.113988 3.304519 3.488078 3.852381 10 C 2.906344 2.554492 1.522548 2.496965 3.992898 11 H 3.857479 3.347820 2.166726 3.391413 4.939849 12 H 3.421459 3.241946 2.112303 2.912607 4.456018 13 H 3.379934 3.820784 1.087860 2.135462 4.265566 14 H 2.150686 1.087230 3.804215 3.384352 2.475333 15 C 3.103535 3.077985 2.134448 2.691795 3.839439 16 H 3.427159 3.787004 2.436596 2.757856 3.990686 17 C 2.847059 2.426246 2.924935 3.101097 3.434561 18 H 2.854667 2.619196 3.622868 3.396608 3.093733 19 C 3.943771 3.062794 3.743725 4.250228 4.629167 20 C 4.285566 3.935738 2.783095 3.810609 5.156197 21 O 4.615889 3.856495 3.611964 4.526524 5.469914 22 O 5.182032 4.953263 3.253432 4.452154 6.086353 23 O 4.641693 3.554510 4.802031 5.198999 5.214626 6 7 8 9 10 6 H 0.000000 7 C 4.003707 0.000000 8 H 4.922304 1.094308 0.000000 9 H 4.523371 1.098716 1.743030 0.000000 10 C 3.469301 1.558791 2.214349 2.183647 0.000000 11 H 4.295997 2.206432 2.367859 2.880909 1.093293 12 H 3.758925 2.184263 2.931829 2.287936 1.096641 13 H 2.460311 3.544894 4.215898 4.230159 2.215509 14 H 4.269971 2.227305 2.496880 2.605576 3.539781 15 C 3.253787 3.296196 3.503595 4.358030 2.868571 16 H 2.943343 4.174810 4.520904 5.179169 3.578338 17 C 3.814195 2.988055 2.996731 4.039027 3.260566 18 H 3.955227 3.612745 3.690484 4.555043 4.099390 19 C 5.096944 3.090093 2.573234 4.107765 3.527098 20 C 4.457998 3.600373 3.487745 4.646429 2.962971 21 O 5.346576 3.408107 2.887478 4.421436 3.293274 22 O 4.969391 4.435007 4.365299 5.393455 3.458843 23 O 6.084419 3.603614 2.845855 4.456192 4.383376 11 12 13 14 15 11 H 0.000000 12 H 1.742596 0.000000 13 H 2.510970 2.546999 0.000000 14 H 4.229852 4.208870 4.884486 0.000000 15 C 2.939328 3.871707 2.535853 3.809190 0.000000 16 H 3.725605 4.448771 2.524821 4.538229 1.081606 17 C 3.456233 4.322457 3.662344 2.809997 1.398921 18 H 4.448832 5.100557 4.398970 2.706159 2.227828 19 C 3.364067 4.602506 4.430157 3.241849 2.315053 20 C 2.469919 3.938424 2.912422 4.640657 1.489887 21 O 2.722302 4.312353 4.014098 4.306377 2.329629 22 O 2.759831 4.230997 2.977260 5.743891 2.438168 23 O 4.224557 5.397391 5.561911 3.377209 3.491459 16 17 18 19 20 16 H 0.000000 17 C 2.211494 0.000000 18 H 2.690951 1.079023 0.000000 19 C 3.303216 1.467587 2.214335 0.000000 20 C 2.213900 2.319903 3.337768 2.276548 0.000000 21 O 3.284898 2.330808 3.317991 1.413817 1.384163 22 O 2.800208 3.494029 4.482772 3.421511 1.202879 23 O 4.449501 2.430394 2.815158 1.199329 3.405801 21 22 23 21 O 0.000000 22 O 2.267339 0.000000 23 O 2.275970 4.485253 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 2.396419 -0.601595 -0.701887 2 6 0 1.561113 -1.353432 0.121715 3 6 0 1.264745 1.365018 0.072838 4 6 0 2.263404 0.793755 -0.699520 5 1 0 2.977390 -1.092450 -1.479310 6 1 0 2.757173 1.379851 -1.471301 7 6 0 1.096817 -0.798103 1.449213 8 1 0 0.164732 -1.281451 1.757600 9 1 0 1.840124 -1.096306 2.201375 10 6 0 0.971552 0.755598 1.436948 11 1 0 -0.005648 1.079800 1.804730 12 1 0 1.702711 1.186431 2.131506 13 1 0 1.090640 2.436266 -0.001681 14 1 0 1.501309 -2.430916 -0.010648 15 6 0 -0.399097 0.691621 -1.082165 16 1 0 -0.153307 1.344783 -1.908505 17 6 0 -0.417015 -0.706519 -1.125354 18 1 0 -0.073696 -1.344942 -1.924627 19 6 0 -1.476783 -1.167430 -0.220774 20 6 0 -1.496311 1.108337 -0.164434 21 8 0 -2.051266 -0.030658 0.392902 22 8 0 -1.875728 2.213490 0.121219 23 8 0 -1.871818 -2.270904 0.033552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2000687 0.8573435 0.6601615 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8604923978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.012454 -0.000295 -0.014228 Ang= -2.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678367255 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563019 0.000158102 -0.005847786 2 6 0.001679373 0.002699629 0.005000888 3 6 -0.009865638 0.005342169 -0.003552750 4 6 0.007869150 -0.008383183 0.003975473 5 1 -0.000165008 0.000021725 0.000379393 6 1 0.000260001 -0.000234941 0.000214631 7 6 0.000787515 0.000133544 0.000235245 8 1 -0.000303652 0.000098749 0.000240925 9 1 0.000258123 -0.000166128 0.000130912 10 6 0.000509462 0.000400860 -0.000313088 11 1 -0.000194843 -0.000391029 0.000058015 12 1 0.000183263 -0.000569505 0.000135147 13 1 0.000173372 0.000788798 -0.000412314 14 1 -0.000695314 -0.000705720 -0.000227161 15 6 -0.000838949 0.000403442 0.003532836 16 1 0.000878210 0.000611752 -0.000677961 17 6 -0.000705966 -0.002731007 -0.000932018 18 1 0.000442822 0.000887654 0.000360838 19 6 -0.000251653 0.001271714 0.003686647 20 6 0.001214764 0.002174899 0.001905450 21 8 -0.000553686 -0.001051304 -0.002590339 22 8 0.000285839 0.000048699 -0.000498107 23 8 0.000595833 -0.000808920 -0.004804876 ------------------------------------------------------------------- Cartesian Forces: Max 0.009865638 RMS 0.002539768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010330997 RMS 0.001136574 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 --- -0.03620 0.00036 0.00178 0.00645 0.00999 Eigenvalues --- 0.01266 0.01345 0.01400 0.01590 0.02001 Eigenvalues --- 0.02368 0.02570 0.02759 0.03059 0.03152 Eigenvalues --- 0.03719 0.03895 0.04135 0.04270 0.04485 Eigenvalues --- 0.04619 0.04909 0.05035 0.05178 0.06453 Eigenvalues --- 0.07472 0.07775 0.08214 0.08415 0.08581 Eigenvalues --- 0.09800 0.10106 0.10661 0.10773 0.11608 Eigenvalues --- 0.12446 0.14740 0.16592 0.18011 0.20587 Eigenvalues --- 0.22828 0.23738 0.25471 0.26703 0.29456 Eigenvalues --- 0.30175 0.30793 0.37413 0.38479 0.38694 Eigenvalues --- 0.38828 0.39205 0.39411 0.39453 0.39562 Eigenvalues --- 0.39699 0.39895 0.39903 0.40780 0.42195 Eigenvalues --- 0.54155 0.60906 0.62889 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D1 D29 1 0.60739 0.53809 -0.14530 0.14421 -0.13710 D30 D35 R7 D67 D12 1 -0.12905 0.12504 -0.12170 -0.11821 -0.11766 RFO step: Lambda0=1.895667210D-05 Lambda=-1.65691701D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.04138244 RMS(Int)= 0.00075297 Iteration 2 RMS(Cart)= 0.00086957 RMS(Int)= 0.00036406 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00036406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00380 0.00000 0.00157 0.00147 2.63444 R2 2.64879 -0.00039 0.00000 0.00218 0.00218 2.65096 R3 2.05525 -0.00006 0.00000 0.00000 0.00000 2.05524 R4 2.85731 -0.00037 0.00000 0.00339 0.00359 2.86089 R5 2.05457 -0.00001 0.00000 0.00028 0.00028 2.05485 R6 4.58494 -0.00094 0.00000 -0.18615 -0.18635 4.39859 R7 2.61862 0.01033 0.00000 0.00430 0.00440 2.62302 R8 2.87720 -0.00083 0.00000 -0.01063 -0.01050 2.86670 R9 2.05576 0.00008 0.00000 -0.00056 -0.00056 2.05520 R10 4.03352 0.00204 0.00000 0.20201 0.20197 4.23549 R11 2.05534 0.00030 0.00000 0.00009 0.00009 2.05543 R12 2.06794 -0.00016 0.00000 -0.00103 -0.00103 2.06691 R13 2.07627 -0.00002 0.00000 -0.00112 -0.00112 2.07515 R14 2.94569 -0.00036 0.00000 -0.00111 -0.00069 2.94500 R15 2.06602 -0.00028 0.00000 0.00029 0.00029 2.06631 R16 2.07235 0.00020 0.00000 0.00162 0.00162 2.07397 R17 2.04394 -0.00021 0.00000 -0.00191 -0.00191 2.04203 R18 2.64358 0.00205 0.00000 -0.00107 -0.00133 2.64225 R19 2.81548 0.00078 0.00000 -0.01387 -0.01378 2.80170 R20 2.03906 0.00006 0.00000 0.00147 0.00147 2.04052 R21 2.77334 0.00118 0.00000 0.01554 0.01553 2.78887 R22 2.67173 -0.00034 0.00000 -0.01568 -0.01583 2.65590 R23 2.26640 0.00483 0.00000 0.00250 0.00250 2.26891 R24 2.61569 0.00222 0.00000 0.02169 0.02160 2.63729 R25 2.27311 -0.00037 0.00000 -0.00058 -0.00058 2.27254 A1 2.07063 0.00161 0.00000 -0.00264 -0.00234 2.06828 A2 2.09352 -0.00043 0.00000 0.00227 0.00205 2.09558 A3 2.09576 -0.00113 0.00000 -0.00316 -0.00337 2.09239 A4 2.10004 0.00068 0.00000 -0.01019 -0.01156 2.08848 A5 2.08953 -0.00079 0.00000 -0.00010 -0.00059 2.08894 A6 1.61189 0.00126 0.00000 0.02728 0.02755 1.63944 A7 2.04202 -0.00017 0.00000 -0.01011 -0.01038 2.03164 A8 1.67396 -0.00025 0.00000 0.04080 0.04094 1.71490 A9 1.72827 -0.00017 0.00000 -0.00856 -0.00843 1.71984 A10 2.06365 -0.00085 0.00000 0.01468 0.01326 2.07691 A11 2.07501 0.00074 0.00000 0.00870 0.00780 2.08281 A12 1.70128 -0.00043 0.00000 -0.03137 -0.03096 1.67032 A13 2.00943 0.00022 0.00000 0.01450 0.01398 2.02341 A14 1.78076 0.00038 0.00000 -0.03645 -0.03641 1.74435 A15 1.72020 -0.00013 0.00000 -0.00202 -0.00181 1.71839 A16 2.07114 -0.00239 0.00000 -0.00036 0.00017 2.07131 A17 2.08536 0.00086 0.00000 0.00197 0.00167 2.08704 A18 2.09501 0.00151 0.00000 0.00134 0.00105 2.09606 A19 1.92489 0.00017 0.00000 0.00584 0.00579 1.93068 A20 1.86880 -0.00075 0.00000 -0.00669 -0.00683 1.86197 A21 1.96475 0.00098 0.00000 0.00346 0.00378 1.96853 A22 1.83737 0.00022 0.00000 0.00136 0.00142 1.83880 A23 1.95414 -0.00067 0.00000 -0.00303 -0.00319 1.95095 A24 1.90739 -0.00002 0.00000 -0.00141 -0.00145 1.90594 A25 1.97200 -0.00033 0.00000 -0.00256 -0.00232 1.96969 A26 1.93352 0.00020 0.00000 0.00008 -0.00005 1.93346 A27 1.85647 0.00009 0.00000 0.00124 0.00122 1.85769 A28 1.94416 0.00002 0.00000 0.00334 0.00331 1.94747 A29 1.91030 0.00002 0.00000 -0.00241 -0.00252 1.90779 A30 1.84042 0.00003 0.00000 0.00033 0.00037 1.84079 A31 1.61657 0.00116 0.00000 -0.02550 -0.02531 1.59125 A32 1.91985 -0.00088 0.00000 -0.03456 -0.03519 1.88465 A33 1.72390 0.00056 0.00000 0.01027 0.01075 1.73466 A34 2.19305 -0.00016 0.00000 0.01155 0.01056 2.20361 A35 2.05901 0.00011 0.00000 0.01417 0.01375 2.07276 A36 1.86411 -0.00045 0.00000 0.00706 0.00685 1.87096 A37 1.81334 0.00051 0.00000 0.03748 0.03690 1.85024 A38 1.53435 -0.00030 0.00000 0.04168 0.04220 1.57655 A39 1.76012 -0.00006 0.00000 -0.02258 -0.02228 1.73784 A40 2.22702 0.00009 0.00000 -0.01240 -0.01418 2.21284 A41 1.87979 0.00007 0.00000 -0.00535 -0.00539 1.87440 A42 2.09498 -0.00022 0.00000 -0.00914 -0.00957 2.08541 A43 1.88435 0.00022 0.00000 0.00133 0.00123 1.88558 A44 2.28831 0.00047 0.00000 -0.00832 -0.00831 2.28000 A45 2.11052 -0.00069 0.00000 0.00699 0.00700 2.11752 A46 1.88928 0.00000 0.00000 -0.00252 -0.00245 1.88683 A47 2.25951 0.00042 0.00000 0.01116 0.01112 2.27063 A48 2.13405 -0.00044 0.00000 -0.00851 -0.00855 2.12550 A49 1.90069 0.00008 0.00000 -0.00124 -0.00142 1.89927 D1 -0.56901 -0.00031 0.00000 -0.03654 -0.03647 -0.60548 D2 2.92218 0.00065 0.00000 0.03218 0.03231 2.95449 D3 1.14574 0.00023 0.00000 0.02600 0.02584 1.17158 D4 2.80242 -0.00040 0.00000 -0.01892 -0.01885 2.78357 D5 0.01042 0.00056 0.00000 0.04980 0.04992 0.06035 D6 -1.76602 0.00015 0.00000 0.04362 0.04346 -1.72256 D7 -0.05307 0.00021 0.00000 0.04003 0.04002 -0.01305 D8 -2.92715 0.00007 0.00000 0.02764 0.02761 -2.89954 D9 2.85839 0.00039 0.00000 0.02312 0.02317 2.88156 D10 -0.01569 0.00025 0.00000 0.01073 0.01075 -0.00494 D11 2.72532 0.00090 0.00000 0.03797 0.03786 2.76318 D12 -1.56752 0.00084 0.00000 0.03888 0.03871 -1.52881 D13 0.52901 0.00091 0.00000 0.03480 0.03466 0.56367 D14 -0.75666 -0.00016 0.00000 -0.02699 -0.02679 -0.78345 D15 1.23369 -0.00022 0.00000 -0.02608 -0.02594 1.20775 D16 -2.95296 -0.00015 0.00000 -0.03016 -0.03000 -2.98296 D17 1.04590 -0.00053 0.00000 -0.01672 -0.01663 1.02927 D18 3.03625 -0.00060 0.00000 -0.01581 -0.01579 3.02047 D19 -1.15040 -0.00053 0.00000 -0.01990 -0.01984 -1.17024 D20 -0.98206 -0.00096 0.00000 -0.03436 -0.03551 -1.01758 D21 1.25738 -0.00088 0.00000 -0.02974 -0.02946 1.22792 D22 -2.92798 -0.00117 0.00000 -0.03228 -0.03275 -2.96072 D23 1.12655 -0.00013 0.00000 -0.03623 -0.03675 1.08981 D24 -2.91719 -0.00004 0.00000 -0.03161 -0.03069 -2.94788 D25 -0.81936 -0.00033 0.00000 -0.03415 -0.03398 -0.85334 D26 -3.08682 -0.00040 0.00000 -0.03873 -0.03945 -3.12627 D27 -0.84737 -0.00031 0.00000 -0.03411 -0.03340 -0.88077 D28 1.25045 -0.00060 0.00000 -0.03665 -0.03668 1.21377 D29 0.67051 -0.00012 0.00000 -0.03331 -0.03346 0.63704 D30 -2.74011 -0.00009 0.00000 -0.02075 -0.02089 -2.76100 D31 -3.03168 0.00016 0.00000 0.04294 0.04295 -2.98873 D32 -0.15912 0.00020 0.00000 0.05550 0.05552 -0.10359 D33 -1.21453 -0.00005 0.00000 0.02406 0.02420 -1.19033 D34 1.65804 -0.00002 0.00000 0.03662 0.03678 1.69482 D35 -0.64270 0.00020 0.00000 0.03065 0.03081 -0.61188 D36 -2.83811 0.00026 0.00000 0.02810 0.02824 -2.80987 D37 1.45357 0.00009 0.00000 0.02699 0.02716 1.48073 D38 3.03897 -0.00025 0.00000 -0.04098 -0.04112 2.99785 D39 0.84356 -0.00019 0.00000 -0.04352 -0.04370 0.79987 D40 -1.14794 -0.00037 0.00000 -0.04463 -0.04477 -1.19272 D41 1.19678 -0.00039 0.00000 -0.02382 -0.02373 1.17305 D42 -0.99863 -0.00032 0.00000 -0.02637 -0.02630 -1.02493 D43 -2.99013 -0.00050 0.00000 -0.02748 -0.02738 -3.01751 D44 -1.21329 -0.00046 0.00000 -0.02553 -0.02541 -1.23870 D45 1.04888 -0.00037 0.00000 -0.03803 -0.03707 1.01180 D46 2.99597 -0.00088 0.00000 -0.03627 -0.03571 2.96027 D47 2.95706 0.00047 0.00000 -0.02055 -0.02104 2.93602 D48 -1.06396 0.00056 0.00000 -0.03306 -0.03270 -1.09666 D49 0.88314 0.00005 0.00000 -0.03130 -0.03134 0.85181 D50 0.89561 0.00017 0.00000 -0.02492 -0.02527 0.87034 D51 -3.12541 0.00026 0.00000 -0.03743 -0.03693 3.12084 D52 -1.17832 -0.00025 0.00000 -0.03567 -0.03557 -1.21388 D53 0.05826 0.00035 0.00000 -0.03167 -0.03158 0.02668 D54 2.24794 0.00039 0.00000 -0.03090 -0.03082 2.21711 D55 -2.00690 0.00044 0.00000 -0.03000 -0.02997 -2.03687 D56 -2.12214 -0.00011 0.00000 -0.03979 -0.03976 -2.16189 D57 0.06754 -0.00008 0.00000 -0.03902 -0.03900 0.02854 D58 2.09589 -0.00002 0.00000 -0.03812 -0.03815 2.05774 D59 2.13237 0.00002 0.00000 -0.03881 -0.03873 2.09364 D60 -1.96114 0.00005 0.00000 -0.03804 -0.03798 -1.99911 D61 0.06721 0.00011 0.00000 -0.03714 -0.03712 0.03009 D62 -0.03296 -0.00063 0.00000 0.03759 0.03771 0.00475 D63 -1.74740 -0.00068 0.00000 -0.04315 -0.04254 -1.78995 D64 1.82422 -0.00047 0.00000 0.02591 0.02594 1.85016 D65 1.86461 0.00009 0.00000 -0.02083 -0.02113 1.84348 D66 0.15017 0.00003 0.00000 -0.10158 -0.10139 0.04878 D67 -2.56139 0.00025 0.00000 -0.03251 -0.03291 -2.59430 D68 -1.88699 -0.00069 0.00000 0.03708 0.03715 -1.84983 D69 2.68176 -0.00074 0.00000 -0.04367 -0.04310 2.63865 D70 -0.02980 -0.00053 0.00000 0.02540 0.02538 -0.00443 D71 -1.90345 0.00158 0.00000 0.01801 0.01845 -1.88500 D72 1.20994 0.00094 0.00000 0.02327 0.02365 1.23359 D73 2.67415 -0.00009 0.00000 0.03851 0.03858 2.71273 D74 -0.49564 -0.00073 0.00000 0.04378 0.04378 -0.45186 D75 0.08772 0.00071 0.00000 -0.01335 -0.01348 0.07423 D76 -3.08208 0.00007 0.00000 -0.00808 -0.00828 -3.09036 D77 1.85786 0.00067 0.00000 0.00035 -0.00012 1.85774 D78 -1.28373 0.00080 0.00000 0.01409 0.01362 -1.27011 D79 -0.03641 0.00012 0.00000 -0.02996 -0.02989 -0.06631 D80 3.10517 0.00024 0.00000 -0.01622 -0.01615 3.08903 D81 -2.78654 0.00023 0.00000 0.03395 0.03412 -2.75242 D82 0.35505 0.00036 0.00000 0.04769 0.04786 0.40291 D83 0.09308 0.00033 0.00000 0.02115 0.02105 0.11413 D84 -3.04851 0.00023 0.00000 0.00909 0.00884 -3.03967 D85 -0.11135 -0.00068 0.00000 -0.00547 -0.00542 -0.11677 D86 3.05599 -0.00011 0.00000 -0.01066 -0.01047 3.04552 Item Value Threshold Converged? Maximum Force 0.010331 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.171702 0.001800 NO RMS Displacement 0.041476 0.001200 NO Predicted change in Energy=-9.322737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755797 -2.330472 0.705841 2 6 0 0.474095 -1.983344 -0.614624 3 6 0 -0.863624 -0.697016 1.393367 4 6 0 0.061756 -1.674171 1.733219 5 1 0 1.643899 -2.913614 0.938366 6 1 0 0.415420 -1.757432 2.758429 7 6 0 -0.937900 -1.600036 -1.003592 8 1 0 -0.936562 -1.005195 -1.921459 9 1 0 -1.457784 -2.532162 -1.261920 10 6 0 -1.708206 -0.885540 0.147413 11 1 0 -2.130986 0.067374 -0.182494 12 1 0 -2.567693 -1.499802 0.444848 13 1 0 -1.301889 -0.082774 2.176583 14 1 0 1.114735 -2.345584 -1.415097 15 6 0 0.640186 0.775331 0.622462 16 1 0 0.998049 0.967740 1.623762 17 6 0 1.357497 0.160215 -0.408125 18 1 0 2.354514 -0.249845 -0.346717 19 6 0 0.888645 0.742477 -1.680586 20 6 0 -0.279446 1.753390 -0.006642 21 8 0 -0.161361 1.630944 -1.391831 22 8 0 -1.043705 2.533141 0.497422 23 8 0 1.253584 0.552965 -2.808626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.400708 2.734257 0.000000 4 C 1.402830 2.403742 1.388041 0.000000 5 H 1.087588 2.155370 3.377574 2.161293 0.000000 6 H 2.158089 3.381119 2.150309 1.087689 2.481642 7 C 2.514818 1.513920 2.562494 2.914608 3.487460 8 H 3.394576 2.157440 3.329920 3.847186 4.298772 9 H 2.968620 2.110059 3.281972 3.466411 3.821937 10 C 2.910495 2.558967 1.516991 2.503894 3.996911 11 H 3.856465 3.343445 2.161906 3.392794 4.938864 12 H 3.435654 3.257111 2.109030 2.933309 4.469892 13 H 3.383681 3.815379 1.087564 2.142111 4.269017 14 H 2.151149 1.087380 3.810400 3.386953 2.478196 15 C 3.109072 3.027913 2.241326 2.751076 3.836085 16 H 3.432123 3.740829 2.508051 2.805053 3.993971 17 C 2.794008 2.327635 2.985564 3.103107 3.368010 18 H 2.827150 2.571530 3.685684 3.407576 3.041722 19 C 3.893032 2.956049 3.819918 4.263566 4.560298 20 C 4.272855 3.860135 2.881974 3.858977 5.135486 21 O 4.575393 3.751124 3.697282 4.554064 5.416806 22 O 5.190027 4.892750 3.356941 4.522246 6.089728 23 O 4.573126 3.442980 4.868446 5.197013 5.119518 6 7 8 9 10 6 H 0.000000 7 C 4.001131 0.000000 8 H 4.929003 1.093763 0.000000 9 H 4.502478 1.098122 1.743069 0.000000 10 C 3.476692 1.558425 2.211331 2.181810 0.000000 11 H 4.296874 2.208599 2.366655 2.894123 1.093447 12 H 3.783913 2.182716 2.916271 2.282701 1.097499 13 H 2.468233 3.542327 4.216429 4.224583 2.219697 14 H 4.272386 2.222272 2.502172 2.583821 3.541491 15 C 3.320807 3.282800 3.482520 4.346479 2.915323 16 H 3.008902 4.152633 4.494863 5.158255 3.596953 17 C 3.819940 2.953288 2.985141 3.987940 3.286450 18 H 3.959146 3.618631 3.725795 4.536538 4.141734 19 C 5.116477 3.046630 2.538457 4.050219 3.568705 20 C 4.522646 3.559906 3.421713 4.618458 3.004835 21 O 5.388731 3.345590 2.798334 4.362229 3.330869 22 O 5.064604 4.398566 4.287458 5.378107 3.500206 23 O 6.085438 3.563168 2.830489 4.388830 4.424891 11 12 13 14 15 11 H 0.000000 12 H 1.743649 0.000000 13 H 2.505033 2.570823 0.000000 14 H 4.228047 4.211297 4.884725 0.000000 15 C 2.971288 3.936783 2.631214 3.757253 0.000000 16 H 3.723450 4.493676 2.588225 4.497376 1.080597 17 C 3.497004 4.346301 3.716462 2.711448 1.398218 18 H 4.499701 5.139756 4.445698 2.659061 2.220183 19 C 3.437763 4.635899 4.511898 3.107687 2.316644 20 C 2.510333 4.002896 3.030405 4.552919 1.482597 21 O 2.790461 4.354928 4.119613 4.176330 2.330649 22 O 2.779294 4.311604 3.119174 5.667323 2.437421 23 O 4.311344 5.422279 5.637988 3.219129 3.492573 16 17 18 19 20 16 H 0.000000 17 C 2.215822 0.000000 18 H 2.684269 1.079798 0.000000 19 C 3.313824 1.475807 2.216457 0.000000 20 C 2.215278 2.319262 3.326612 2.277821 0.000000 21 O 3.298162 2.331877 3.310477 1.405441 1.395595 22 O 2.808537 3.495220 4.472748 3.418212 1.202574 23 O 4.459080 2.434636 2.813813 1.200654 3.412084 21 22 23 21 O 0.000000 22 O 2.271953 0.000000 23 O 2.274074 4.486489 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 2.344941 -0.701913 -0.691679 2 6 0 1.437077 -1.373158 0.126057 3 6 0 1.382287 1.360039 0.073207 4 6 0 2.319350 0.700562 -0.710158 5 1 0 2.889284 -1.244168 -1.461417 6 1 0 2.849543 1.236943 -1.493904 7 6 0 1.038446 -0.769719 1.456060 8 1 0 0.080904 -1.177440 1.792502 9 1 0 1.776279 -1.114711 2.192575 10 6 0 1.027337 0.788493 1.432843 11 1 0 0.072812 1.189189 1.784908 12 1 0 1.780759 1.167266 2.135261 13 1 0 1.255228 2.434308 -0.039033 14 1 0 1.317875 -2.449552 0.028275 15 6 0 -0.403149 0.692014 -1.105563 16 1 0 -0.125982 1.332645 -1.930463 17 6 0 -0.417144 -0.706115 -1.112816 18 1 0 -0.115129 -1.351594 -1.924054 19 6 0 -1.491803 -1.141335 -0.199746 20 6 0 -1.479145 1.136418 -0.187506 21 8 0 -2.041341 0.003481 0.402474 22 8 0 -1.855751 2.245489 0.085101 23 8 0 -1.894252 -2.240796 0.066320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966679 0.8585041 0.6608100 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4360337620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.009209 -0.000031 0.013349 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679208381 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032173 0.000587961 -0.003443871 2 6 0.000774445 0.000510823 0.003186162 3 6 -0.003953205 0.002303054 -0.001478652 4 6 0.003527777 -0.003578513 0.001562025 5 1 -0.000086686 -0.000018737 0.000196839 6 1 0.000146120 -0.000112283 0.000076655 7 6 0.000289402 -0.000010483 0.000074103 8 1 -0.000125516 -0.000008414 0.000081136 9 1 0.000166313 -0.000096478 0.000009087 10 6 0.000232851 0.000301423 -0.000083891 11 1 -0.000087706 -0.000140301 0.000067897 12 1 0.000038194 -0.000173264 0.000034624 13 1 -0.000079692 0.000360659 -0.000294207 14 1 -0.000195845 -0.000199170 -0.000044022 15 6 -0.000091164 0.000208382 0.001440391 16 1 0.000414109 0.000111041 -0.000298204 17 6 -0.000522357 -0.000680034 -0.000183714 18 1 0.000112997 0.000334321 0.000084637 19 6 -0.000577344 0.000931860 0.001870252 20 6 0.000383851 0.000645866 0.000355693 21 8 0.000031409 -0.000686552 -0.000539065 22 8 0.000311748 -0.000188141 -0.000455067 23 8 0.000322472 -0.000403020 -0.002218809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003953205 RMS 0.001147338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004343782 RMS 0.000507568 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 11 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03760 -0.00564 0.00282 0.00634 0.01005 Eigenvalues --- 0.01262 0.01320 0.01377 0.01575 0.01977 Eigenvalues --- 0.02374 0.02596 0.02766 0.03051 0.03163 Eigenvalues --- 0.03725 0.03902 0.04136 0.04303 0.04511 Eigenvalues --- 0.04610 0.04931 0.05048 0.05197 0.06464 Eigenvalues --- 0.07491 0.07802 0.08225 0.08453 0.08627 Eigenvalues --- 0.09779 0.10098 0.10699 0.10824 0.11649 Eigenvalues --- 0.12559 0.14793 0.16603 0.18183 0.20531 Eigenvalues --- 0.22863 0.23831 0.25456 0.27090 0.29434 Eigenvalues --- 0.30451 0.33014 0.37519 0.38484 0.38694 Eigenvalues --- 0.38833 0.39210 0.39411 0.39464 0.39565 Eigenvalues --- 0.39727 0.39895 0.39909 0.40817 0.42255 Eigenvalues --- 0.54270 0.61112 0.63171 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D1 D29 1 0.60280 0.53814 -0.15032 0.14002 -0.13920 R7 D30 D69 D12 D35 1 -0.12750 -0.12506 0.12355 -0.12261 0.11778 RFO step: Lambda0=3.932029802D-06 Lambda=-5.65893965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08239271 RMS(Int)= 0.00269340 Iteration 2 RMS(Cart)= 0.00349093 RMS(Int)= 0.00074555 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00074554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 -0.00257 0.00000 -0.04335 -0.04305 2.59139 R2 2.65096 -0.00024 0.00000 0.00596 0.00682 2.65778 R3 2.05524 -0.00002 0.00000 0.00070 0.00070 2.05594 R4 2.86089 -0.00015 0.00000 0.00503 0.00515 2.86604 R5 2.05485 -0.00002 0.00000 -0.00025 -0.00025 2.05460 R6 4.39859 -0.00027 0.00000 -0.00975 -0.00998 4.38861 R7 2.62302 0.00434 0.00000 0.01316 0.01369 2.63670 R8 2.86670 -0.00046 0.00000 -0.00100 -0.00131 2.86539 R9 2.05520 0.00002 0.00000 -0.00003 -0.00003 2.05517 R10 4.23549 0.00062 0.00000 0.09407 0.09390 4.32940 R11 2.05543 0.00013 0.00000 -0.00024 -0.00024 2.05519 R12 2.06691 -0.00007 0.00000 -0.00005 -0.00005 2.06686 R13 2.07515 0.00000 0.00000 0.00014 0.00014 2.07529 R14 2.94500 -0.00015 0.00000 -0.00365 -0.00387 2.94113 R15 2.06631 -0.00011 0.00000 -0.00056 -0.00056 2.06575 R16 2.07397 0.00008 0.00000 0.00012 0.00012 2.07409 R17 2.04203 -0.00012 0.00000 -0.00212 -0.00212 2.03991 R18 2.64225 0.00035 0.00000 -0.01013 -0.01080 2.63145 R19 2.80170 0.00012 0.00000 -0.00795 -0.00781 2.79389 R20 2.04052 -0.00002 0.00000 0.00013 0.00013 2.04066 R21 2.78887 0.00046 0.00000 0.01130 0.01110 2.79997 R22 2.65590 -0.00062 0.00000 -0.02036 -0.02040 2.63549 R23 2.26891 0.00225 0.00000 0.00900 0.00900 2.27790 R24 2.63729 0.00032 0.00000 -0.01849 -0.01831 2.61898 R25 2.27254 -0.00051 0.00000 -0.00103 -0.00103 2.27151 A1 2.06828 0.00086 0.00000 0.01403 0.01318 2.08147 A2 2.09558 -0.00023 0.00000 0.00374 0.00410 2.09968 A3 2.09239 -0.00061 0.00000 -0.01387 -0.01359 2.07881 A4 2.08848 0.00035 0.00000 -0.00583 -0.00652 2.08196 A5 2.08894 -0.00035 0.00000 0.00012 0.00044 2.08938 A6 1.63944 0.00052 0.00000 0.01738 0.01690 1.65634 A7 2.03164 -0.00012 0.00000 -0.00338 -0.00321 2.02843 A8 1.71490 -0.00016 0.00000 0.00676 0.00622 1.72112 A9 1.71984 -0.00006 0.00000 -0.00201 -0.00116 1.71868 A10 2.07691 -0.00037 0.00000 0.01779 0.01645 2.09337 A11 2.08281 0.00043 0.00000 0.02622 0.02594 2.10874 A12 1.67032 -0.00023 0.00000 -0.03271 -0.03264 1.63768 A13 2.02341 -0.00002 0.00000 -0.01552 -0.01587 2.00754 A14 1.74435 0.00021 0.00000 -0.01771 -0.01843 1.72593 A15 1.71839 -0.00005 0.00000 -0.00914 -0.00827 1.71013 A16 2.07131 -0.00112 0.00000 -0.00935 -0.01002 2.06128 A17 2.08704 0.00038 0.00000 -0.00383 -0.00366 2.08338 A18 2.09606 0.00072 0.00000 0.00768 0.00784 2.10390 A19 1.93068 0.00007 0.00000 0.00246 0.00339 1.93407 A20 1.86197 -0.00035 0.00000 -0.01303 -0.01251 1.84946 A21 1.96853 0.00039 0.00000 0.00185 -0.00041 1.96812 A22 1.83880 0.00007 0.00000 0.00444 0.00409 1.84289 A23 1.95095 -0.00029 0.00000 -0.00083 -0.00056 1.95038 A24 1.90594 0.00008 0.00000 0.00475 0.00579 1.91173 A25 1.96969 -0.00024 0.00000 0.00179 -0.00072 1.96897 A26 1.93346 0.00008 0.00000 -0.00036 0.00035 1.93382 A27 1.85769 0.00008 0.00000 0.00465 0.00551 1.86319 A28 1.94747 0.00011 0.00000 0.00808 0.00856 1.95603 A29 1.90779 0.00002 0.00000 -0.00378 -0.00278 1.90500 A30 1.84079 -0.00003 0.00000 -0.01161 -0.01198 1.82881 A31 1.59125 0.00049 0.00000 -0.00255 -0.00148 1.58977 A32 1.88465 -0.00028 0.00000 -0.01036 -0.01330 1.87135 A33 1.73466 0.00006 0.00000 -0.03942 -0.03785 1.69681 A34 2.20361 -0.00008 0.00000 0.01708 0.01714 2.22076 A35 2.07276 0.00019 0.00000 0.00677 0.00600 2.07875 A36 1.87096 -0.00026 0.00000 0.00294 0.00247 1.87343 A37 1.85024 0.00017 0.00000 0.00826 0.00555 1.85579 A38 1.57655 -0.00012 0.00000 -0.00598 -0.00464 1.57191 A39 1.73784 -0.00002 0.00000 0.02695 0.02786 1.76570 A40 2.21284 0.00001 0.00000 -0.01398 -0.01395 2.19889 A41 1.87440 0.00003 0.00000 -0.00979 -0.00950 1.86491 A42 2.08541 -0.00005 0.00000 0.01143 0.01089 2.09630 A43 1.88558 0.00003 0.00000 0.00361 0.00300 1.88858 A44 2.28000 0.00027 0.00000 -0.00313 -0.00295 2.27705 A45 2.11752 -0.00030 0.00000 -0.00078 -0.00066 2.11686 A46 1.88683 0.00009 0.00000 0.00225 0.00217 1.88900 A47 2.27063 0.00025 0.00000 0.00478 0.00476 2.27539 A48 2.12550 -0.00035 0.00000 -0.00670 -0.00673 2.11877 A49 1.89927 0.00009 0.00000 0.00290 0.00286 1.90214 D1 -0.60548 -0.00016 0.00000 0.01063 0.01096 -0.59451 D2 2.95449 0.00020 0.00000 0.03584 0.03585 2.99034 D3 1.17158 0.00003 0.00000 0.02778 0.02696 1.19854 D4 2.78357 -0.00018 0.00000 -0.00497 -0.00457 2.77900 D5 0.06035 0.00018 0.00000 0.02024 0.02032 0.08067 D6 -1.72256 0.00002 0.00000 0.01218 0.01143 -1.71113 D7 -0.01305 0.00006 0.00000 -0.03855 -0.03850 -0.05154 D8 -2.89954 0.00003 0.00000 -0.01578 -0.01564 -2.91518 D9 2.88156 0.00013 0.00000 -0.02042 -0.02064 2.86092 D10 -0.00494 0.00010 0.00000 0.00234 0.00222 -0.00272 D11 2.76318 0.00040 0.00000 0.08284 0.08238 2.84555 D12 -1.52881 0.00032 0.00000 0.08218 0.08203 -1.44678 D13 0.56367 0.00043 0.00000 0.08057 0.08075 0.64442 D14 -0.78345 -0.00001 0.00000 0.05928 0.05922 -0.72423 D15 1.20775 -0.00008 0.00000 0.05862 0.05887 1.26662 D16 -2.98296 0.00002 0.00000 0.05701 0.05760 -2.92536 D17 1.02927 -0.00020 0.00000 0.05975 0.06040 1.08967 D18 3.02047 -0.00027 0.00000 0.05909 0.06006 3.08052 D19 -1.17024 -0.00017 0.00000 0.05747 0.05878 -1.11146 D20 -1.01758 -0.00036 0.00000 0.09684 0.09751 -0.92007 D21 1.22792 -0.00036 0.00000 0.08166 0.08219 1.31011 D22 -2.96072 -0.00043 0.00000 0.09493 0.09543 -2.86529 D23 1.08981 0.00008 0.00000 0.09564 0.09561 1.18542 D24 -2.94788 0.00008 0.00000 0.08046 0.08029 -2.86759 D25 -0.85334 0.00001 0.00000 0.09373 0.09353 -0.75981 D26 -3.12627 -0.00010 0.00000 0.09331 0.09353 -3.03273 D27 -0.88077 -0.00010 0.00000 0.07813 0.07821 -0.80256 D28 1.21377 -0.00017 0.00000 0.09140 0.09146 1.30523 D29 0.63704 0.00001 0.00000 -0.01938 -0.02019 0.61686 D30 -2.76100 -0.00002 0.00000 -0.04401 -0.04509 -2.80609 D31 -2.98873 0.00009 0.00000 0.04075 0.04152 -2.94722 D32 -0.10359 0.00006 0.00000 0.01612 0.01662 -0.08698 D33 -1.19033 -0.00001 0.00000 0.01652 0.01735 -1.17297 D34 1.69482 -0.00004 0.00000 -0.00811 -0.00755 1.68727 D35 -0.61188 0.00014 0.00000 0.11004 0.10981 -0.50208 D36 -2.80987 0.00012 0.00000 0.09817 0.09864 -2.71122 D37 1.48073 0.00008 0.00000 0.10947 0.10957 1.59031 D38 2.99785 -0.00007 0.00000 0.04097 0.04076 3.03862 D39 0.79987 -0.00008 0.00000 0.02910 0.02960 0.82947 D40 -1.19272 -0.00013 0.00000 0.04040 0.04053 -1.15219 D41 1.17305 -0.00012 0.00000 0.06599 0.06461 1.23766 D42 -1.02493 -0.00013 0.00000 0.05413 0.05344 -0.97149 D43 -3.01751 -0.00018 0.00000 0.06543 0.06437 -2.95314 D44 -1.23870 -0.00021 0.00000 0.08652 0.08636 -1.15234 D45 1.01180 -0.00016 0.00000 0.10104 0.10057 1.11238 D46 2.96027 -0.00051 0.00000 0.08473 0.08452 3.04478 D47 2.93602 0.00019 0.00000 0.08057 0.08094 3.01697 D48 -1.09666 0.00024 0.00000 0.09509 0.09515 -1.00151 D49 0.85181 -0.00011 0.00000 0.07878 0.07909 0.93090 D50 0.87034 0.00017 0.00000 0.10408 0.10430 0.97464 D51 3.12084 0.00022 0.00000 0.11860 0.11851 -3.04384 D52 -1.21388 -0.00013 0.00000 0.10229 0.10245 -1.11143 D53 0.02668 0.00013 0.00000 -0.12878 -0.12851 -0.10183 D54 2.21711 0.00013 0.00000 -0.12139 -0.12170 2.09541 D55 -2.03687 0.00017 0.00000 -0.13320 -0.13310 -2.16997 D56 -2.16189 -0.00003 0.00000 -0.13288 -0.13228 -2.29417 D57 0.02854 -0.00004 0.00000 -0.12549 -0.12547 -0.09693 D58 2.05774 0.00000 0.00000 -0.13729 -0.13687 1.92088 D59 2.09364 0.00000 0.00000 -0.14077 -0.14057 1.95307 D60 -1.99911 0.00000 0.00000 -0.13338 -0.13376 -2.13287 D61 0.03009 0.00004 0.00000 -0.14518 -0.14516 -0.11507 D62 0.00475 -0.00038 0.00000 -0.11592 -0.11509 -0.11033 D63 -1.78995 -0.00037 0.00000 -0.10834 -0.10704 -1.89699 D64 1.85016 -0.00032 0.00000 -0.08625 -0.08541 1.76475 D65 1.84348 0.00000 0.00000 -0.11898 -0.11942 1.72406 D66 0.04878 0.00001 0.00000 -0.11139 -0.11138 -0.06260 D67 -2.59430 0.00006 0.00000 -0.08931 -0.08975 -2.68404 D68 -1.84983 -0.00022 0.00000 -0.06827 -0.06812 -1.91795 D69 2.63865 -0.00021 0.00000 -0.06068 -0.06008 2.57857 D70 -0.00443 -0.00016 0.00000 -0.03859 -0.03845 -0.04287 D71 -1.88500 0.00060 0.00000 0.04890 0.05099 -1.83402 D72 1.23359 0.00037 0.00000 0.06528 0.06699 1.30058 D73 2.71273 -0.00005 0.00000 0.07284 0.07309 2.78583 D74 -0.45186 -0.00028 0.00000 0.08922 0.08909 -0.36276 D75 0.07423 0.00024 0.00000 0.02264 0.02245 0.09668 D76 -3.09036 0.00001 0.00000 0.03903 0.03845 -3.05191 D77 1.85774 0.00019 0.00000 0.05859 0.05635 1.91409 D78 -1.27011 0.00030 0.00000 0.08493 0.08296 -1.18715 D79 -0.06631 0.00001 0.00000 0.04182 0.04216 -0.02415 D80 3.08903 0.00011 0.00000 0.06815 0.06876 -3.12540 D81 -2.75242 0.00003 0.00000 0.06998 0.07018 -2.68224 D82 0.40291 0.00014 0.00000 0.09631 0.09678 0.49969 D83 0.11413 0.00015 0.00000 -0.02731 -0.02802 0.08610 D84 -3.03967 0.00006 0.00000 -0.05073 -0.05173 -3.09141 D85 -0.11677 -0.00026 0.00000 0.00352 0.00420 -0.11258 D86 3.04552 -0.00006 0.00000 -0.01139 -0.01026 3.03526 Item Value Threshold Converged? Maximum Force 0.004344 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.433657 0.001800 NO RMS Displacement 0.082331 0.001200 NO Predicted change in Energy=-1.919416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767110 -2.308064 0.724558 2 6 0 0.511332 -1.997288 -0.586348 3 6 0 -0.905683 -0.706069 1.364123 4 6 0 0.024580 -1.676341 1.738286 5 1 0 1.664927 -2.861027 0.992530 6 1 0 0.358182 -1.753239 2.770556 7 6 0 -0.908083 -1.668616 -1.007593 8 1 0 -0.918299 -1.160927 -1.976308 9 1 0 -1.404676 -2.633722 -1.174925 10 6 0 -1.686049 -0.863606 0.073630 11 1 0 -2.020192 0.108216 -0.299047 12 1 0 -2.610021 -1.399516 0.326052 13 1 0 -1.372260 -0.065026 2.108524 14 1 0 1.169960 -2.370067 -1.366959 15 6 0 0.692173 0.764630 0.634285 16 1 0 1.068812 0.885747 1.638644 17 6 0 1.341472 0.166875 -0.442825 18 1 0 2.350101 -0.218845 -0.441083 19 6 0 0.779250 0.772053 -1.672883 20 6 0 -0.228953 1.781848 0.084149 21 8 0 -0.206059 1.685182 -1.298192 22 8 0 -0.922707 2.588094 0.644104 23 8 0 1.024103 0.556297 -2.833279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371306 0.000000 3 C 2.402846 2.734871 0.000000 4 C 1.406438 2.396635 1.395283 0.000000 5 H 1.087958 2.137682 3.374902 2.156472 0.000000 6 H 2.158972 3.369247 2.161475 1.087559 2.469039 7 C 2.493093 1.516645 2.559597 2.899961 3.470262 8 H 3.383963 2.162252 3.371281 3.866896 4.286887 9 H 2.903574 2.102988 3.226702 3.383216 3.764571 10 C 2.920301 2.559159 1.516299 2.521482 4.007882 11 H 3.828215 3.305194 2.161325 3.393592 4.905577 12 H 3.519841 3.306456 2.112635 3.002026 4.566770 13 H 3.394625 3.813645 1.087549 2.164388 4.276397 14 H 2.130863 1.087248 3.812610 3.381671 2.460330 15 C 3.074933 3.025035 2.291018 2.760949 3.770939 16 H 3.335716 3.684191 2.551053 2.768509 3.848523 17 C 2.796068 2.322355 3.012772 3.144661 3.366461 18 H 2.868696 2.562232 3.754502 3.504568 3.083154 19 C 3.903202 2.986902 3.774552 4.266173 4.592180 20 C 4.257892 3.908894 2.878546 3.841812 5.095903 21 O 4.580893 3.818632 3.646296 4.535772 5.423653 22 O 5.180185 4.959456 3.371977 4.503332 6.042365 23 O 4.574802 3.439829 4.789136 5.184875 5.169679 6 7 8 9 10 6 H 0.000000 7 C 3.985599 0.000000 8 H 4.951056 1.093737 0.000000 9 H 4.410186 1.098196 1.745824 0.000000 10 C 3.499106 1.556379 2.209092 2.184347 0.000000 11 H 4.306291 2.212681 2.374468 2.943509 1.093150 12 H 3.861470 2.178902 2.867003 2.286712 1.097561 13 H 2.506547 3.535130 4.253579 4.168967 2.208390 14 H 4.261279 2.222486 2.488805 2.595215 3.535748 15 C 3.318866 3.343242 3.621682 4.383927 2.936227 16 H 2.958119 4.175578 4.604928 5.140134 3.619222 17 C 3.870338 2.957785 3.036642 3.990068 3.239522 18 H 4.078815 3.610891 3.731872 4.524213 4.119607 19 C 5.128211 3.040817 2.590395 4.076370 3.435606 20 C 4.478655 3.682230 3.657951 4.739710 3.020210 21 O 5.356847 3.438785 3.011222 4.483838 3.250936 22 O 5.000965 4.565949 4.574028 5.550542 3.580833 23 O 6.097572 3.466513 2.730601 4.338816 4.220328 11 12 13 14 15 11 H 0.000000 12 H 1.735483 0.000000 13 H 2.499245 2.547572 0.000000 14 H 4.178444 4.254000 4.884166 0.000000 15 C 2.942603 3.960179 2.669006 3.749612 0.000000 16 H 3.728424 4.525388 2.661501 4.432179 1.079474 17 C 3.365248 4.319612 3.731956 2.705461 1.392503 18 H 4.384815 5.156092 4.514435 2.622544 2.207344 19 C 3.188256 4.494286 4.430432 3.181063 2.308822 20 C 2.481213 3.981090 2.969206 4.615309 1.478463 21 O 2.603111 4.234685 4.003619 4.282896 2.321358 22 O 2.871202 4.341568 3.063604 5.745171 2.435766 23 O 3.986332 5.197445 5.527207 3.276427 3.489639 16 17 18 19 20 16 H 0.000000 17 C 2.218926 0.000000 18 H 2.680875 1.079869 0.000000 19 C 3.326106 1.481680 2.228628 0.000000 20 C 2.214418 2.313454 3.306079 2.263475 0.000000 21 O 3.299909 2.330613 3.300592 1.394644 1.385906 22 O 2.802365 3.488584 4.446101 3.400454 1.202030 23 O 4.484265 2.442672 2.842836 1.205415 3.403456 21 22 23 21 O 0.000000 22 O 2.258616 0.000000 23 O 2.268077 4.473305 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 2.373497 -0.465733 -0.771525 2 6 0 1.555962 -1.291937 -0.043855 3 6 0 1.278513 1.412785 0.251142 4 6 0 2.265302 0.926891 -0.607328 5 1 0 2.939269 -0.856865 -1.614479 6 1 0 2.749933 1.587528 -1.322504 7 6 0 1.156966 -0.889532 1.362945 8 1 0 0.291329 -1.466092 1.701340 9 1 0 1.987967 -1.196324 2.012060 10 6 0 0.921884 0.642194 1.507394 11 1 0 -0.097379 0.872911 1.828096 12 1 0 1.562536 1.030698 2.309435 13 1 0 1.034312 2.472260 0.276456 14 1 0 1.531631 -2.356350 -0.264174 15 6 0 -0.445329 0.720886 -1.089905 16 1 0 -0.154158 1.419481 -1.859611 17 6 0 -0.389531 -0.669256 -1.148691 18 1 0 -0.092822 -1.256757 -2.004801 19 6 0 -1.423721 -1.180340 -0.218842 20 6 0 -1.548912 1.079218 -0.173631 21 8 0 -2.041913 -0.087668 0.388561 22 8 0 -2.008078 2.153393 0.109551 23 8 0 -1.727558 -2.310918 0.068384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007702 0.8575181 0.6620199 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9743204458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998973 -0.033467 -0.000561 -0.030544 Ang= -5.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678351780 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003109853 -0.005274097 0.012963174 2 6 -0.004318404 0.001267536 -0.013792251 3 6 0.000289197 -0.004175578 0.000703190 4 6 -0.003549982 0.005452003 -0.001736764 5 1 0.000145943 -0.000043922 0.000018429 6 1 -0.000728618 0.000488435 0.000188070 7 6 0.001484253 0.000104656 -0.000834077 8 1 0.000279510 0.000302216 0.000272028 9 1 -0.000547908 0.000301916 0.000102567 10 6 0.000099065 -0.001423138 0.000682144 11 1 0.000358892 -0.000095590 -0.000389213 12 1 0.000135845 -0.000533089 0.000607952 13 1 0.001298130 -0.000996321 0.001695974 14 1 -0.000009173 0.000278176 -0.000360500 15 6 -0.000537483 0.002916830 0.000757873 16 1 0.001039302 0.000208313 -0.000267925 17 6 0.001009619 0.002837794 0.001001639 18 1 -0.000452268 -0.001478933 -0.001235807 19 6 0.002775519 -0.005525700 -0.006238460 20 6 0.000977794 0.002422638 0.005699499 21 8 -0.001686893 0.000631302 -0.006254667 22 8 -0.001624279 0.000624889 0.001801860 23 8 0.000452089 0.001709662 0.004615266 ------------------------------------------------------------------- Cartesian Forces: Max 0.013792251 RMS 0.003201156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012440368 RMS 0.001500723 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 12 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03842 -0.00055 0.00175 0.00637 0.01012 Eigenvalues --- 0.01271 0.01351 0.01383 0.01580 0.02019 Eigenvalues --- 0.02378 0.02593 0.02765 0.03045 0.03180 Eigenvalues --- 0.03726 0.03904 0.04144 0.04307 0.04533 Eigenvalues --- 0.04595 0.04923 0.05030 0.05177 0.06449 Eigenvalues --- 0.07472 0.07787 0.08141 0.08356 0.08575 Eigenvalues --- 0.09786 0.10090 0.10632 0.10857 0.11603 Eigenvalues --- 0.12595 0.14703 0.16617 0.17885 0.20555 Eigenvalues --- 0.22728 0.23828 0.25449 0.27375 0.29171 Eigenvalues --- 0.30495 0.33168 0.37400 0.38481 0.38686 Eigenvalues --- 0.38829 0.39190 0.39409 0.39454 0.39561 Eigenvalues --- 0.39728 0.39877 0.39907 0.40773 0.42119 Eigenvalues --- 0.54066 0.61153 0.63198 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D13 D29 1 0.57469 0.56680 0.14690 -0.14647 -0.13490 D30 D35 D69 R7 D12 1 -0.12695 0.12429 0.12324 -0.12317 -0.12004 RFO step: Lambda0=2.009961727D-04 Lambda=-1.85933582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10761859 RMS(Int)= 0.00384108 Iteration 2 RMS(Cart)= 0.00496777 RMS(Int)= 0.00125096 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00125095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59139 0.01244 0.00000 0.01812 0.01773 2.60912 R2 2.65778 0.00059 0.00000 -0.00373 -0.00434 2.65344 R3 2.05594 0.00015 0.00000 -0.00030 -0.00030 2.05565 R4 2.86604 -0.00137 0.00000 0.00188 0.00282 2.86887 R5 2.05460 0.00016 0.00000 0.00075 0.00075 2.05535 R6 4.38861 0.00171 0.00000 -0.15477 -0.15508 4.23354 R7 2.63670 -0.00497 0.00000 -0.01566 -0.01584 2.62086 R8 2.86539 0.00042 0.00000 -0.00726 -0.00684 2.85855 R9 2.05517 0.00002 0.00000 -0.00030 -0.00030 2.05487 R10 4.32940 0.00311 0.00000 0.13102 0.13066 4.46006 R11 2.05519 -0.00008 0.00000 0.00010 0.00010 2.05528 R12 2.06686 -0.00010 0.00000 -0.00050 -0.00050 2.06637 R13 2.07529 -0.00003 0.00000 -0.00116 -0.00116 2.07413 R14 2.94113 0.00081 0.00000 0.00317 0.00493 2.94606 R15 2.06575 -0.00006 0.00000 0.00063 0.00063 2.06638 R16 2.07409 0.00029 0.00000 0.00162 0.00162 2.07571 R17 2.03991 0.00014 0.00000 0.00051 0.00051 2.04042 R18 2.63145 0.00297 0.00000 0.01076 0.00951 2.64096 R19 2.79389 0.00107 0.00000 -0.00528 -0.00508 2.78881 R20 2.04066 0.00010 0.00000 0.00170 0.00170 2.04236 R21 2.79997 -0.00043 0.00000 0.00650 0.00626 2.80623 R22 2.63549 0.00305 0.00000 -0.00219 -0.00226 2.63324 R23 2.27790 -0.00466 0.00000 -0.00372 -0.00372 2.27418 R24 2.61898 0.00712 0.00000 0.03148 0.03167 2.65066 R25 2.27151 0.00220 0.00000 -0.00020 -0.00020 2.27131 A1 2.08147 -0.00270 0.00000 -0.00898 -0.00947 2.07200 A2 2.09968 0.00127 0.00000 -0.00060 -0.00046 2.09922 A3 2.07881 0.00130 0.00000 0.00507 0.00499 2.08380 A4 2.08196 -0.00090 0.00000 -0.00646 -0.00708 2.07488 A5 2.08938 0.00058 0.00000 -0.00099 -0.00170 2.08769 A6 1.65634 -0.00049 0.00000 0.00993 0.00974 1.66608 A7 2.02843 0.00042 0.00000 -0.01232 -0.01196 2.01647 A8 1.72112 0.00029 0.00000 0.03921 0.03733 1.75845 A9 1.71868 -0.00003 0.00000 -0.00283 -0.00107 1.71761 A10 2.09337 0.00037 0.00000 0.00208 0.00170 2.09507 A11 2.10874 -0.00180 0.00000 -0.01766 -0.01828 2.09046 A12 1.63768 0.00110 0.00000 0.00346 0.00336 1.64104 A13 2.00754 0.00129 0.00000 0.02183 0.02289 2.03043 A14 1.72593 -0.00068 0.00000 -0.03083 -0.03276 1.69317 A15 1.71013 -0.00017 0.00000 0.01062 0.01245 1.72258 A16 2.06128 0.00224 0.00000 0.01102 0.01069 2.07197 A17 2.08338 -0.00017 0.00000 -0.00127 -0.00161 2.08177 A18 2.10390 -0.00192 0.00000 -0.00094 -0.00103 2.10288 A19 1.93407 0.00009 0.00000 0.00280 0.00313 1.93720 A20 1.84946 0.00055 0.00000 -0.00159 -0.00133 1.84813 A21 1.96812 -0.00057 0.00000 0.00814 0.00724 1.97536 A22 1.84289 0.00003 0.00000 -0.00311 -0.00326 1.83963 A23 1.95038 0.00044 0.00000 -0.00215 -0.00239 1.94800 A24 1.91173 -0.00052 0.00000 -0.00501 -0.00427 1.90747 A25 1.96897 0.00160 0.00000 -0.00541 -0.00679 1.96218 A26 1.93382 -0.00036 0.00000 -0.00295 -0.00252 1.93130 A27 1.86319 -0.00074 0.00000 0.00114 0.00154 1.86473 A28 1.95603 -0.00097 0.00000 -0.00381 -0.00387 1.95216 A29 1.90500 -0.00013 0.00000 0.00346 0.00430 1.90930 A30 1.82881 0.00053 0.00000 0.00911 0.00891 1.83772 A31 1.58977 0.00019 0.00000 -0.03877 -0.03690 1.55287 A32 1.87135 -0.00085 0.00000 -0.01478 -0.02052 1.85083 A33 1.69681 0.00080 0.00000 0.05397 0.05678 1.75359 A34 2.22076 -0.00023 0.00000 0.00113 0.00196 2.22271 A35 2.07875 -0.00023 0.00000 -0.00082 -0.00081 2.07794 A36 1.87343 0.00042 0.00000 0.00399 0.00347 1.87689 A37 1.85579 0.00064 0.00000 0.02818 0.02275 1.87854 A38 1.57191 -0.00021 0.00000 0.05066 0.05273 1.62464 A39 1.76570 -0.00108 0.00000 -0.04889 -0.04642 1.71928 A40 2.19889 0.00021 0.00000 -0.00988 -0.00992 2.18898 A41 1.86491 0.00123 0.00000 0.00000 -0.00036 1.86454 A42 2.09630 -0.00121 0.00000 -0.01036 -0.01039 2.08590 A43 1.88858 0.00006 0.00000 0.00173 0.00063 1.88921 A44 2.27705 -0.00046 0.00000 -0.00806 -0.00748 2.26957 A45 2.11686 0.00042 0.00000 0.00647 0.00696 2.12383 A46 1.88900 -0.00123 0.00000 -0.00302 -0.00343 1.88557 A47 2.27539 -0.00035 0.00000 0.00717 0.00737 2.28277 A48 2.11877 0.00158 0.00000 -0.00420 -0.00403 2.11474 A49 1.90214 -0.00048 0.00000 -0.00421 -0.00461 1.89753 D1 -0.59451 -0.00027 0.00000 -0.03818 -0.03815 -0.63267 D2 2.99034 -0.00063 0.00000 0.01454 0.01387 3.00421 D3 1.19854 -0.00041 0.00000 0.01207 0.00961 1.20815 D4 2.77900 0.00021 0.00000 -0.01667 -0.01584 2.76316 D5 0.08067 -0.00015 0.00000 0.03605 0.03618 0.11684 D6 -1.71113 0.00006 0.00000 0.03358 0.03192 -1.67921 D7 -0.05154 0.00049 0.00000 0.06978 0.06988 0.01834 D8 -2.91518 0.00023 0.00000 0.03539 0.03624 -2.87894 D9 2.86092 0.00003 0.00000 0.04780 0.04706 2.90798 D10 -0.00272 -0.00024 0.00000 0.01341 0.01343 0.01071 D11 2.84555 -0.00063 0.00000 -0.02964 -0.03025 2.81530 D12 -1.44678 -0.00025 0.00000 -0.03281 -0.03330 -1.48008 D13 0.64442 -0.00086 0.00000 -0.03533 -0.03526 0.60916 D14 -0.72423 -0.00023 0.00000 -0.07782 -0.07771 -0.80194 D15 1.26662 0.00015 0.00000 -0.08098 -0.08076 1.18587 D16 -2.92536 -0.00046 0.00000 -0.08350 -0.08272 -3.00808 D17 1.08967 0.00000 0.00000 -0.06313 -0.06221 1.02747 D18 3.08052 0.00039 0.00000 -0.06629 -0.06525 3.01527 D19 -1.11146 -0.00022 0.00000 -0.06881 -0.06722 -1.17868 D20 -0.92007 0.00047 0.00000 -0.14154 -0.14368 -1.06375 D21 1.31011 0.00077 0.00000 -0.12682 -0.12648 1.18363 D22 -2.86529 -0.00065 0.00000 -0.13159 -0.13188 -2.99718 D23 1.18542 -0.00051 0.00000 -0.13851 -0.14083 1.04458 D24 -2.86759 -0.00022 0.00000 -0.12379 -0.12363 -2.99122 D25 -0.75981 -0.00164 0.00000 -0.12856 -0.12904 -0.88884 D26 -3.03273 0.00000 0.00000 -0.14223 -0.14394 3.10651 D27 -0.80256 0.00029 0.00000 -0.12751 -0.12674 -0.92929 D28 1.30523 -0.00113 0.00000 -0.13227 -0.13215 1.17308 D29 0.61686 -0.00039 0.00000 -0.02177 -0.02166 0.59520 D30 -2.80609 0.00018 0.00000 0.01302 0.01233 -2.79376 D31 -2.94722 -0.00047 0.00000 0.00050 0.00120 -2.94602 D32 -0.08698 0.00009 0.00000 0.03529 0.03519 -0.05179 D33 -1.17297 -0.00033 0.00000 0.01181 0.01432 -1.15866 D34 1.68727 0.00023 0.00000 0.04660 0.04831 1.73557 D35 -0.50208 -0.00089 0.00000 -0.04904 -0.04915 -0.55123 D36 -2.71122 -0.00057 0.00000 -0.03731 -0.03675 -2.74797 D37 1.59031 -0.00060 0.00000 -0.04721 -0.04684 1.54347 D38 3.03862 -0.00011 0.00000 -0.06119 -0.06189 2.97672 D39 0.82947 0.00022 0.00000 -0.04946 -0.04949 0.77998 D40 -1.15219 0.00018 0.00000 -0.05936 -0.05958 -1.21177 D41 1.23766 0.00009 0.00000 -0.06324 -0.06469 1.17297 D42 -0.97149 0.00042 0.00000 -0.05151 -0.05229 -1.02377 D43 -2.95314 0.00038 0.00000 -0.06141 -0.06238 -3.01552 D44 -1.15234 0.00115 0.00000 -0.13058 -0.13063 -1.28296 D45 1.11238 0.00075 0.00000 -0.14978 -0.14781 0.96457 D46 3.04478 0.00128 0.00000 -0.12874 -0.12822 2.91656 D47 3.01697 0.00064 0.00000 -0.12817 -0.12768 2.88929 D48 -1.00151 0.00023 0.00000 -0.14737 -0.14486 -1.14637 D49 0.93090 0.00077 0.00000 -0.12633 -0.12527 0.80562 D50 0.97464 -0.00049 0.00000 -0.14617 -0.14653 0.82811 D51 -3.04384 -0.00090 0.00000 -0.16537 -0.16371 3.07564 D52 -1.11143 -0.00036 0.00000 -0.14434 -0.14413 -1.25556 D53 -0.10183 0.00015 0.00000 0.06951 0.06950 -0.03233 D54 2.09541 0.00017 0.00000 0.05807 0.05764 2.15305 D55 -2.16997 0.00017 0.00000 0.06916 0.06896 -2.10101 D56 -2.29417 0.00012 0.00000 0.06104 0.06145 -2.23272 D57 -0.09693 0.00014 0.00000 0.04959 0.04958 -0.04734 D58 1.92088 0.00014 0.00000 0.06068 0.06090 1.98178 D59 1.95307 0.00013 0.00000 0.06928 0.06950 2.02257 D60 -2.13287 0.00015 0.00000 0.05783 0.05764 -2.07523 D61 -0.11507 0.00016 0.00000 0.06892 0.06896 -0.04611 D62 -0.11033 0.00108 0.00000 0.16062 0.16088 0.05055 D63 -1.89699 0.00075 0.00000 0.07560 0.07694 -1.82005 D64 1.76475 0.00063 0.00000 0.11742 0.11789 1.88263 D65 1.72406 0.00048 0.00000 0.09554 0.09460 1.81867 D66 -0.06260 0.00015 0.00000 0.01053 0.01067 -0.05193 D67 -2.68404 0.00003 0.00000 0.05234 0.05161 -2.63244 D68 -1.91795 0.00037 0.00000 0.10449 0.10425 -1.81370 D69 2.57857 0.00003 0.00000 0.01947 0.02032 2.59889 D70 -0.04287 -0.00008 0.00000 0.06129 0.06126 0.01839 D71 -1.83402 0.00050 0.00000 -0.03412 -0.03026 -1.86427 D72 1.30058 0.00001 0.00000 -0.04240 -0.03914 1.26144 D73 2.78583 -0.00013 0.00000 -0.01987 -0.01967 2.76616 D74 -0.36276 -0.00062 0.00000 -0.02815 -0.02855 -0.39131 D75 0.09668 0.00000 0.00000 -0.02846 -0.02917 0.06751 D76 -3.05191 -0.00049 0.00000 -0.03674 -0.03805 -3.08997 D77 1.91409 0.00060 0.00000 -0.06433 -0.06842 1.84568 D78 -1.18715 -0.00010 0.00000 -0.06840 -0.07190 -1.25905 D79 -0.02415 -0.00008 0.00000 -0.07561 -0.07486 -0.09900 D80 -3.12540 -0.00078 0.00000 -0.07968 -0.07834 3.07945 D81 -2.68224 -0.00063 0.00000 -0.03666 -0.03673 -2.71897 D82 0.49969 -0.00133 0.00000 -0.04073 -0.04021 0.45949 D83 0.08610 0.00004 0.00000 0.05785 0.05651 0.14261 D84 -3.09141 0.00064 0.00000 0.06109 0.05926 -3.03215 D85 -0.11258 -0.00001 0.00000 -0.01979 -0.01851 -0.13109 D86 3.03526 0.00043 0.00000 -0.01246 -0.01071 3.02456 Item Value Threshold Converged? Maximum Force 0.012440 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.511604 0.001800 NO RMS Displacement 0.107645 0.001200 NO Predicted change in Energy=-1.130156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763842 -2.308368 0.678710 2 6 0 0.485982 -1.909410 -0.613545 3 6 0 -0.908479 -0.761903 1.439092 4 6 0 0.057029 -1.712387 1.735515 5 1 0 1.661948 -2.883092 0.894132 6 1 0 0.424848 -1.826668 2.752640 7 6 0 -0.946055 -1.566995 -0.983361 8 1 0 -0.982078 -0.968213 -1.897609 9 1 0 -1.426254 -2.520021 -1.239948 10 6 0 -1.734556 -0.889333 0.178314 11 1 0 -2.139602 0.082396 -0.117295 12 1 0 -2.609591 -1.502971 0.431849 13 1 0 -1.335860 -0.159284 2.236970 14 1 0 1.109464 -2.263753 -1.431274 15 6 0 0.649686 0.802680 0.605686 16 1 0 0.969119 0.995121 1.618985 17 6 0 1.363305 0.140548 -0.397025 18 1 0 2.371496 -0.237300 -0.302993 19 6 0 0.913358 0.710035 -1.692567 20 6 0 -0.258698 1.760799 -0.053675 21 8 0 -0.136164 1.591369 -1.440670 22 8 0 -1.018552 2.568675 0.409549 23 8 0 1.294832 0.484666 -2.811481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380686 0.000000 3 C 2.401331 2.733974 0.000000 4 C 1.404142 2.396018 1.386901 0.000000 5 H 1.087801 2.145703 3.376910 2.157369 0.000000 6 H 2.155955 3.367757 2.153346 1.087610 2.469920 7 C 2.497170 1.518138 2.553010 2.901655 3.472574 8 H 3.388461 2.165611 3.343882 3.851380 4.295515 9 H 2.919343 2.102825 3.245970 3.421371 3.771354 10 C 2.916512 2.568733 1.512680 2.512383 4.002963 11 H 3.844393 3.332754 2.156581 3.388117 4.926346 12 H 3.477017 3.292508 2.111279 2.975611 4.512702 13 H 3.384595 3.808869 1.087388 2.145629 4.267224 14 H 2.138568 1.087644 3.816628 3.382333 2.469075 15 C 3.113998 2.978046 2.360162 2.820163 3.833118 16 H 3.440828 3.695120 2.577765 2.859386 4.005741 17 C 2.741122 2.240291 3.057245 3.112467 3.301314 18 H 2.799574 2.539205 3.750774 3.418795 2.989445 19 C 3.841362 2.865036 3.910623 4.284060 4.490207 20 C 4.259119 3.786613 3.002432 3.919682 5.113995 21 O 4.528767 3.650570 3.798340 4.586969 5.357734 22 O 5.199511 4.833590 3.487810 4.608964 6.094396 23 O 4.501602 3.349144 4.947311 5.199459 5.020771 6 7 8 9 10 6 H 0.000000 7 C 3.988046 0.000000 8 H 4.933681 1.093475 0.000000 9 H 4.455118 1.097582 1.742963 0.000000 10 C 3.488378 1.558989 2.209502 2.183039 0.000000 11 H 4.296214 2.212491 2.369210 2.922634 1.093483 12 H 3.833885 2.185010 2.891563 2.286828 1.098416 13 H 2.479148 3.536118 4.227797 4.203594 2.220359 14 H 4.262028 2.216136 2.504085 2.555806 3.545173 15 C 3.401975 3.269071 3.473500 4.330847 2.954685 16 H 3.089320 4.123655 4.475296 5.125186 3.596743 17 C 3.830278 2.931320 2.996985 3.945983 3.314877 18 H 3.956314 3.638288 3.784639 4.528974 4.185268 19 C 5.141339 3.024112 2.539928 4.013964 3.615193 20 C 4.605710 3.522924 3.372073 4.593022 3.042232 21 O 5.438894 3.292464 2.734195 4.313716 3.365984 22 O 5.185799 4.364541 4.223018 5.364875 3.538919 23 O 6.087576 3.545831 2.851375 4.347663 4.472577 11 12 13 14 15 11 H 0.000000 12 H 1.742365 0.000000 13 H 2.499395 2.585797 0.000000 14 H 4.217509 4.228638 4.885121 0.000000 15 C 2.970125 3.996140 2.743876 3.709934 0.000000 16 H 3.675851 4.522932 2.650941 4.465874 1.079743 17 C 3.514540 4.378594 3.783295 2.629595 1.397534 18 H 4.526224 5.191642 4.494662 2.640503 2.207235 19 C 3.492274 4.671370 4.610418 2.991679 2.315183 20 C 2.521683 4.051497 3.177114 4.468407 1.475775 21 O 2.835857 4.381678 4.246068 4.051376 2.329628 22 O 2.777751 4.371521 3.298774 5.591908 2.437258 23 O 4.383583 5.451092 5.729055 3.081095 3.492045 16 17 18 19 20 16 H 0.000000 17 C 2.224854 0.000000 18 H 2.679463 1.080769 0.000000 19 C 3.324268 1.484990 2.225877 0.000000 20 C 2.211694 2.318188 3.312473 2.272397 0.000000 21 O 3.307363 2.332914 3.305556 1.393449 1.402667 22 O 2.808851 3.495655 4.457986 3.406716 1.201923 23 O 4.471653 2.439816 2.823642 1.203446 3.412838 21 22 23 21 O 0.000000 22 O 2.270913 0.000000 23 O 2.269728 4.479941 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 2.282380 -0.809109 -0.674303 2 6 0 1.320986 -1.380587 0.135284 3 6 0 1.518271 1.345258 0.061385 4 6 0 2.378303 0.590916 -0.722712 5 1 0 2.786638 -1.405306 -1.431655 6 1 0 2.947548 1.057660 -1.523340 7 6 0 0.996144 -0.722790 1.464390 8 1 0 0.027083 -1.060369 1.842078 9 1 0 1.736724 -1.105798 2.178204 10 6 0 1.083496 0.833018 1.416664 11 1 0 0.145107 1.302940 1.723754 12 1 0 1.831815 1.178774 2.142604 13 1 0 1.448249 2.419271 -0.093552 14 1 0 1.146859 -2.453162 0.088034 15 6 0 -0.410943 0.686599 -1.128013 16 1 0 -0.101531 1.322732 -1.943760 17 6 0 -0.423677 -0.710598 -1.100098 18 1 0 -0.161189 -1.356010 -1.926296 19 6 0 -1.514430 -1.112259 -0.175910 20 6 0 -1.466011 1.159354 -0.210818 21 8 0 -2.030625 0.038757 0.416040 22 8 0 -1.844317 2.271285 0.044351 23 8 0 -1.924360 -2.207486 0.108199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980048 0.8550127 0.6594342 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0672634902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997997 0.045483 -0.000817 0.043970 Ang= 7.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678983031 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002946744 -0.003595218 0.008175848 2 6 -0.003472232 0.000073299 -0.009270096 3 6 -0.000675753 0.000804623 0.000121351 4 6 -0.000154007 0.000329712 0.000763354 5 1 0.000171294 0.000079754 -0.000000011 6 1 -0.000476422 0.000468184 0.000275476 7 6 -0.000147568 0.000279767 -0.000319148 8 1 0.000145132 0.000156378 0.000187285 9 1 -0.000264533 0.000079660 0.000054325 10 6 0.000956650 -0.000520306 -0.000429126 11 1 -0.000030270 -0.000019919 -0.000061747 12 1 0.000253355 -0.000192550 -0.000014647 13 1 -0.000193245 -0.000207674 0.000175798 14 1 0.000441579 0.000609930 -0.000013066 15 6 0.000192268 0.001612574 0.000142932 16 1 0.000882291 -0.000624119 -0.000167597 17 6 -0.000753284 0.003433909 0.001808597 18 1 -0.000376331 -0.000840885 -0.001233163 19 6 0.000998049 -0.002733565 -0.002961958 20 6 -0.000254947 -0.000973459 0.000653408 21 8 0.000527270 0.000788710 -0.000502615 22 8 -0.000511578 0.000256880 0.000659746 23 8 -0.000204463 0.000734315 0.001955054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009270096 RMS 0.001858050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008725392 RMS 0.000823970 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 11 12 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03920 0.00068 0.00318 0.00619 0.00969 Eigenvalues --- 0.01272 0.01356 0.01396 0.01586 0.02055 Eigenvalues --- 0.02372 0.02611 0.02777 0.03047 0.03197 Eigenvalues --- 0.03716 0.03986 0.04123 0.04323 0.04549 Eigenvalues --- 0.04590 0.04921 0.05044 0.05107 0.06458 Eigenvalues --- 0.07493 0.07807 0.08127 0.08548 0.08663 Eigenvalues --- 0.09761 0.10095 0.10680 0.10855 0.11636 Eigenvalues --- 0.12557 0.14790 0.16520 0.18071 0.20285 Eigenvalues --- 0.22850 0.23809 0.25445 0.27954 0.29401 Eigenvalues --- 0.30418 0.33679 0.37513 0.38481 0.38691 Eigenvalues --- 0.38829 0.39208 0.39413 0.39464 0.39568 Eigenvalues --- 0.39742 0.39891 0.39910 0.40818 0.42266 Eigenvalues --- 0.54324 0.61154 0.63235 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D13 D29 1 0.59074 0.55470 0.14529 -0.14153 -0.14075 D35 D30 R7 D69 D67 1 0.13125 -0.13020 -0.12269 0.12218 -0.11769 RFO step: Lambda0=2.440195014D-05 Lambda=-7.63060656D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02979789 RMS(Int)= 0.00032565 Iteration 2 RMS(Cart)= 0.00039725 RMS(Int)= 0.00010960 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00873 0.00000 0.03381 0.03389 2.64301 R2 2.65344 0.00070 0.00000 -0.00190 -0.00186 2.65158 R3 2.05565 0.00010 0.00000 -0.00040 -0.00040 2.05524 R4 2.86887 -0.00025 0.00000 -0.00520 -0.00525 2.86362 R5 2.05535 0.00006 0.00000 -0.00037 -0.00037 2.05498 R6 4.23354 0.00124 0.00000 0.03738 0.03743 4.27097 R7 2.62086 0.00047 0.00000 0.01085 0.01081 2.63167 R8 2.85855 0.00049 0.00000 0.00162 0.00173 2.86028 R9 2.05487 0.00009 0.00000 0.00023 0.00023 2.05510 R10 4.46006 0.00070 0.00000 -0.07438 -0.07450 4.38556 R11 2.05528 0.00005 0.00000 0.00015 0.00015 2.05543 R12 2.06637 -0.00008 0.00000 0.00012 0.00012 2.06649 R13 2.07413 0.00003 0.00000 0.00053 0.00053 2.07466 R14 2.94606 0.00002 0.00000 -0.00420 -0.00413 2.94194 R15 2.06638 0.00001 0.00000 -0.00009 -0.00009 2.06629 R16 2.07571 -0.00010 0.00000 -0.00070 -0.00070 2.07501 R17 2.04042 -0.00001 0.00000 0.00033 0.00033 2.04075 R18 2.64096 0.00027 0.00000 0.00203 0.00195 2.64291 R19 2.78881 -0.00045 0.00000 0.00316 0.00314 2.79195 R20 2.04236 -0.00016 0.00000 -0.00097 -0.00097 2.04139 R21 2.80623 -0.00025 0.00000 -0.00564 -0.00560 2.80062 R22 2.63324 0.00057 0.00000 0.00830 0.00828 2.64152 R23 2.27418 -0.00202 0.00000 -0.00354 -0.00354 2.27065 R24 2.65066 0.00098 0.00000 -0.00325 -0.00330 2.64736 R25 2.27131 0.00075 0.00000 0.00051 0.00051 2.27181 A1 2.07200 -0.00171 0.00000 -0.00601 -0.00590 2.06609 A2 2.09922 0.00083 0.00000 -0.00095 -0.00100 2.09822 A3 2.08380 0.00081 0.00000 0.00627 0.00620 2.09000 A4 2.07488 -0.00004 0.00000 0.00151 0.00137 2.07625 A5 2.08769 0.00006 0.00000 -0.00019 -0.00033 2.08735 A6 1.66608 -0.00030 0.00000 -0.00818 -0.00815 1.65793 A7 2.01647 0.00025 0.00000 0.00956 0.00956 2.02603 A8 1.75845 -0.00036 0.00000 -0.00938 -0.00949 1.74896 A9 1.71761 0.00008 0.00000 -0.00536 -0.00526 1.71235 A10 2.09507 0.00034 0.00000 -0.00455 -0.00469 2.09038 A11 2.09046 -0.00078 0.00000 -0.00236 -0.00244 2.08802 A12 1.64104 0.00070 0.00000 0.00551 0.00540 1.64644 A13 2.03043 0.00039 0.00000 -0.00351 -0.00370 2.02673 A14 1.69317 -0.00070 0.00000 0.01881 0.01880 1.71197 A15 1.72258 0.00011 0.00000 0.00262 0.00278 1.72536 A16 2.07197 0.00060 0.00000 -0.00047 -0.00049 2.07148 A17 2.08177 0.00048 0.00000 0.01042 0.01041 2.09218 A18 2.10288 -0.00107 0.00000 -0.01011 -0.01010 2.09278 A19 1.93720 0.00003 0.00000 -0.00152 -0.00153 1.93567 A20 1.84813 0.00027 0.00000 0.00648 0.00653 1.85466 A21 1.97536 -0.00026 0.00000 -0.00577 -0.00585 1.96951 A22 1.83963 0.00003 0.00000 0.00249 0.00248 1.84211 A23 1.94800 0.00001 0.00000 0.00044 0.00045 1.94845 A24 1.90747 -0.00003 0.00000 -0.00120 -0.00116 1.90631 A25 1.96218 0.00120 0.00000 0.00939 0.00950 1.97169 A26 1.93130 -0.00036 0.00000 -0.00163 -0.00164 1.92965 A27 1.86473 -0.00035 0.00000 -0.00174 -0.00178 1.86295 A28 1.95216 -0.00050 0.00000 -0.00264 -0.00273 1.94943 A29 1.90930 -0.00031 0.00000 -0.00382 -0.00380 1.90550 A30 1.83772 0.00026 0.00000 -0.00028 -0.00028 1.83744 A31 1.55287 -0.00002 0.00000 0.02731 0.02768 1.58056 A32 1.85083 0.00002 0.00000 0.00169 0.00123 1.85206 A33 1.75359 -0.00014 0.00000 -0.01487 -0.01481 1.73879 A34 2.22271 0.00000 0.00000 -0.01423 -0.01437 2.20834 A35 2.07794 0.00024 0.00000 0.00980 0.00975 2.08769 A36 1.87689 -0.00016 0.00000 -0.00370 -0.00364 1.87325 A37 1.87854 0.00040 0.00000 0.00410 0.00367 1.88221 A38 1.62464 -0.00027 0.00000 -0.03140 -0.03124 1.59340 A39 1.71928 -0.00065 0.00000 0.01209 0.01226 1.73154 A40 2.18898 0.00034 0.00000 0.01500 0.01503 2.20401 A41 1.86454 0.00066 0.00000 0.00637 0.00629 1.87083 A42 2.08590 -0.00078 0.00000 -0.01163 -0.01172 2.07418 A43 1.88921 -0.00050 0.00000 -0.00395 -0.00397 1.88524 A44 2.26957 0.00016 0.00000 0.00555 0.00551 2.27508 A45 2.12383 0.00035 0.00000 -0.00112 -0.00116 2.12266 A46 1.88557 -0.00002 0.00000 0.00103 0.00098 1.88656 A47 2.28277 -0.00044 0.00000 -0.00497 -0.00495 2.27782 A48 2.11474 0.00046 0.00000 0.00388 0.00390 2.11864 A49 1.89753 0.00008 0.00000 0.00275 0.00270 1.90022 D1 -0.63267 0.00026 0.00000 0.00119 0.00116 -0.63151 D2 3.00421 -0.00042 0.00000 -0.02559 -0.02560 2.97860 D3 1.20815 -0.00035 0.00000 -0.01430 -0.01446 1.19369 D4 2.76316 0.00043 0.00000 0.00333 0.00335 2.76650 D5 0.11684 -0.00025 0.00000 -0.02344 -0.02341 0.09343 D6 -1.67921 -0.00017 0.00000 -0.01216 -0.01227 -1.69148 D7 0.01834 -0.00010 0.00000 -0.01481 -0.01481 0.00352 D8 -2.87894 -0.00003 0.00000 -0.01264 -0.01258 -2.89152 D9 2.90798 -0.00027 0.00000 -0.01798 -0.01805 2.88993 D10 0.01071 -0.00019 0.00000 -0.01582 -0.01581 -0.00511 D11 2.81530 -0.00048 0.00000 0.00556 0.00552 2.82082 D12 -1.48008 -0.00028 0.00000 0.01130 0.01127 -1.46881 D13 0.60916 -0.00030 0.00000 0.01078 0.01075 0.61991 D14 -0.80194 0.00012 0.00000 0.02869 0.02872 -0.77322 D15 1.18587 0.00032 0.00000 0.03442 0.03447 1.22034 D16 -3.00808 0.00030 0.00000 0.03390 0.03395 -2.97413 D17 1.02747 0.00011 0.00000 0.02048 0.02047 1.04794 D18 3.01527 0.00030 0.00000 0.02621 0.02622 3.04149 D19 -1.17868 0.00029 0.00000 0.02569 0.02570 -1.15297 D20 -1.06375 0.00009 0.00000 0.03837 0.03825 -1.02550 D21 1.18363 0.00047 0.00000 0.04201 0.04202 1.22566 D22 -2.99718 -0.00048 0.00000 0.02550 0.02539 -2.97179 D23 1.04458 -0.00011 0.00000 0.03555 0.03543 1.08001 D24 -2.99122 0.00027 0.00000 0.03919 0.03920 -2.95202 D25 -0.88884 -0.00068 0.00000 0.02268 0.02256 -0.86628 D26 3.10651 0.00008 0.00000 0.04152 0.04144 -3.13524 D27 -0.92929 0.00046 0.00000 0.04516 0.04521 -0.88408 D28 1.17308 -0.00049 0.00000 0.02865 0.02858 1.20166 D29 0.59520 -0.00030 0.00000 0.01004 0.01007 0.60527 D30 -2.79376 -0.00015 0.00000 0.01083 0.01079 -2.78297 D31 -2.94602 -0.00037 0.00000 -0.02036 -0.02028 -2.96630 D32 -0.05179 -0.00022 0.00000 -0.01957 -0.01955 -0.07134 D33 -1.15866 0.00003 0.00000 -0.01445 -0.01427 -1.17292 D34 1.73557 0.00019 0.00000 -0.01365 -0.01355 1.72203 D35 -0.55123 -0.00042 0.00000 -0.00076 -0.00072 -0.55195 D36 -2.74797 -0.00039 0.00000 -0.00316 -0.00309 -2.75106 D37 1.54347 -0.00033 0.00000 -0.00106 -0.00097 1.54249 D38 2.97672 -0.00010 0.00000 0.02837 0.02830 3.00502 D39 0.77998 -0.00006 0.00000 0.02596 0.02593 0.80591 D40 -1.21177 0.00000 0.00000 0.02806 0.02805 -1.18372 D41 1.17297 0.00006 0.00000 0.01611 0.01593 1.18889 D42 -1.02377 0.00009 0.00000 0.01370 0.01356 -1.01022 D43 -3.01552 0.00015 0.00000 0.01580 0.01567 -2.99985 D44 -1.28296 0.00100 0.00000 0.04899 0.04889 -1.23407 D45 0.96457 0.00100 0.00000 0.04392 0.04399 1.00856 D46 2.91656 0.00077 0.00000 0.03472 0.03479 2.95135 D47 2.88929 0.00063 0.00000 0.04968 0.04952 2.93881 D48 -1.14637 0.00063 0.00000 0.04461 0.04462 -1.10175 D49 0.80562 0.00040 0.00000 0.03540 0.03542 0.84104 D50 0.82811 0.00037 0.00000 0.04824 0.04809 0.87619 D51 3.07564 0.00037 0.00000 0.04317 0.04319 3.11882 D52 -1.25556 0.00014 0.00000 0.03396 0.03399 -1.22157 D53 -0.03233 -0.00004 0.00000 -0.01031 -0.01035 -0.04268 D54 2.15305 0.00002 0.00000 -0.00722 -0.00726 2.14579 D55 -2.10101 -0.00015 0.00000 -0.01149 -0.01154 -2.11254 D56 -2.23272 0.00013 0.00000 -0.00399 -0.00400 -2.23672 D57 -0.04734 0.00019 0.00000 -0.00090 -0.00090 -0.04824 D58 1.98178 0.00002 0.00000 -0.00517 -0.00518 1.97660 D59 2.02257 0.00011 0.00000 -0.00657 -0.00658 2.01599 D60 -2.07523 0.00017 0.00000 -0.00348 -0.00349 -2.07872 D61 -0.04611 0.00000 0.00000 -0.00775 -0.00777 -0.05387 D62 0.05055 0.00024 0.00000 -0.04133 -0.04151 0.00904 D63 -1.82005 0.00008 0.00000 -0.01082 -0.01067 -1.83071 D64 1.88263 -0.00007 0.00000 -0.02352 -0.02359 1.85904 D65 1.81867 0.00023 0.00000 -0.00982 -0.01018 1.80849 D66 -0.05193 0.00008 0.00000 0.02070 0.02066 -0.03127 D67 -2.63244 -0.00007 0.00000 0.00800 0.00774 -2.62470 D68 -1.81370 0.00045 0.00000 -0.02390 -0.02401 -1.83771 D69 2.59889 0.00029 0.00000 0.00662 0.00683 2.60572 D70 0.01839 0.00014 0.00000 -0.00608 -0.00610 0.01229 D71 -1.86427 -0.00027 0.00000 0.00168 0.00197 -1.86231 D72 1.26144 -0.00004 0.00000 -0.00249 -0.00222 1.25922 D73 2.76616 -0.00023 0.00000 -0.02394 -0.02408 2.74208 D74 -0.39131 0.00001 0.00000 -0.02812 -0.02826 -0.41958 D75 0.06751 -0.00035 0.00000 -0.00371 -0.00376 0.06375 D76 -3.08997 -0.00012 0.00000 -0.00788 -0.00794 -3.09791 D77 1.84568 0.00049 0.00000 0.02540 0.02516 1.87084 D78 -1.25905 0.00009 0.00000 0.01038 0.01015 -1.24890 D79 -0.09900 0.00013 0.00000 0.01456 0.01455 -0.08445 D80 3.07945 -0.00028 0.00000 -0.00047 -0.00045 3.07900 D81 -2.71897 -0.00040 0.00000 -0.00697 -0.00689 -2.72586 D82 0.45949 -0.00080 0.00000 -0.02200 -0.02190 0.43759 D83 0.14261 -0.00039 0.00000 -0.01700 -0.01702 0.12560 D84 -3.03215 -0.00002 0.00000 -0.00330 -0.00341 -3.03556 D85 -0.13109 0.00042 0.00000 0.01287 0.01293 -0.11816 D86 3.02456 0.00022 0.00000 0.01666 0.01675 3.04131 Item Value Threshold Converged? Maximum Force 0.008725 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.127636 0.001800 NO RMS Displacement 0.029765 0.001200 NO Predicted change in Energy=-3.925161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766587 -2.316034 0.699972 2 6 0 0.487901 -1.934903 -0.616543 3 6 0 -0.899269 -0.735280 1.414393 4 6 0 0.054555 -1.696838 1.738460 5 1 0 1.664994 -2.885624 0.926423 6 1 0 0.400813 -1.792807 2.765086 7 6 0 -0.939704 -1.596821 -0.995964 8 1 0 -0.970479 -1.019443 -1.924140 9 1 0 -1.430769 -2.551230 -1.226742 10 6 0 -1.716914 -0.884250 0.149388 11 1 0 -2.109443 0.084865 -0.170506 12 1 0 -2.599973 -1.481653 0.412108 13 1 0 -1.341820 -0.129994 2.202083 14 1 0 1.127063 -2.284851 -1.423730 15 6 0 0.655667 0.793437 0.620021 16 1 0 1.010811 0.970141 1.624447 17 6 0 1.349428 0.143921 -0.406044 18 1 0 2.353130 -0.251330 -0.348491 19 6 0 0.882282 0.725099 -1.686827 20 6 0 -0.256876 1.767369 -0.013658 21 8 0 -0.151806 1.621787 -1.403028 22 8 0 -1.009175 2.566414 0.477091 23 8 0 1.242020 0.514614 -2.813799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398620 0.000000 3 C 2.405048 2.736427 0.000000 4 C 1.403157 2.406346 1.392621 0.000000 5 H 1.087588 2.161056 3.381943 2.160122 0.000000 6 H 2.161540 3.385733 2.152428 1.087689 2.484570 7 C 2.510956 1.515360 2.560021 2.911294 3.484399 8 H 3.403603 2.162117 3.351361 3.863185 4.307443 9 H 2.931880 2.105587 3.248963 3.424704 3.785722 10 C 2.919062 2.559634 1.513596 2.514667 4.005818 11 H 3.846245 3.320333 2.156169 3.391387 4.926808 12 H 3.480343 3.286111 2.110460 2.975237 4.519469 13 H 3.388287 3.814475 1.087510 2.149374 4.273375 14 H 2.154303 1.087448 3.816036 3.390498 2.484656 15 C 3.112476 3.000179 2.320739 2.795302 3.827286 16 H 3.422461 3.706042 2.569239 2.835525 3.972671 17 C 2.759411 2.260099 3.023842 3.108695 3.324634 18 H 2.807025 2.526924 3.730960 3.424661 3.006400 19 C 3.867645 2.894245 3.863184 4.275921 4.525377 20 C 4.269768 3.824262 2.952161 3.894565 5.121297 21 O 4.557684 3.698355 3.748643 4.574364 5.389235 22 O 5.200126 4.868175 3.433919 4.571422 6.089155 23 O 4.537090 3.375909 4.901526 5.198428 5.072454 6 7 8 9 10 6 H 0.000000 7 C 3.997611 0.000000 8 H 4.946451 1.093537 0.000000 9 H 4.456971 1.097861 1.744879 0.000000 10 C 3.485989 1.556806 2.207932 2.180467 0.000000 11 H 4.294734 2.208561 2.364734 2.919800 1.093433 12 H 3.825970 2.180005 2.885644 2.279663 1.098046 13 H 2.473598 3.541297 4.237302 4.198468 2.218817 14 H 4.279687 2.219887 2.500271 2.579199 3.539010 15 C 3.369705 3.296961 3.521880 4.353222 2.943683 16 H 3.050743 4.154559 4.525088 5.146906 3.613176 17 C 3.834951 2.935697 3.006660 3.958141 3.281477 18 H 3.985229 3.615567 3.757532 4.514283 4.148942 19 C 5.137236 3.031210 2.555869 4.036856 3.566161 20 C 4.563861 3.570568 3.453331 4.636798 3.031399 21 O 5.416458 3.338551 2.813872 4.368168 3.337631 22 O 5.121113 4.416701 4.315760 5.410275 3.537707 23 O 6.095554 3.538729 2.835485 4.365999 4.415041 11 12 13 14 15 11 H 0.000000 12 H 1.741849 0.000000 13 H 2.502915 2.571758 0.000000 14 H 4.202511 4.231575 4.887260 0.000000 15 C 2.961898 3.977242 2.710276 3.724914 0.000000 16 H 3.706960 4.529770 2.660607 4.460927 1.079918 17 C 3.467385 4.348521 3.757681 2.642738 1.398565 18 H 4.478757 5.159984 4.491414 2.606642 2.216062 19 C 3.414608 4.626162 4.560858 3.031326 2.318959 20 C 2.507474 4.028340 3.112330 4.508223 1.477439 21 O 2.777333 4.349664 4.181111 4.110688 2.330430 22 O 2.790709 4.349909 3.218209 5.631289 2.436304 23 O 4.289987 5.399303 5.678980 3.127701 3.494663 16 17 18 19 20 16 H 0.000000 17 C 2.218151 0.000000 18 H 2.680726 1.080256 0.000000 19 C 3.322815 1.482025 2.215390 0.000000 20 C 2.219457 2.317275 3.316532 2.276730 0.000000 21 O 3.307858 2.330616 3.300806 1.397830 1.400922 22 O 2.818662 3.494483 4.463896 3.413297 1.202191 23 O 4.467548 2.438490 2.810512 1.201575 3.414216 21 22 23 21 O 0.000000 22 O 2.272058 0.000000 23 O 2.271312 4.484164 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 2.321746 -0.720017 -0.705997 2 6 0 1.381533 -1.369060 0.100776 3 6 0 1.441172 1.366716 0.102946 4 6 0 2.347447 0.682903 -0.703562 5 1 0 2.844469 -1.267982 -1.486601 6 1 0 2.893332 1.216095 -1.478664 7 6 0 1.035746 -0.772149 1.450014 8 1 0 0.088538 -1.172057 1.822433 9 1 0 1.801863 -1.130236 2.150113 10 6 0 1.037494 0.784627 1.440551 11 1 0 0.074922 1.191861 1.761817 12 1 0 1.766059 1.148989 2.176852 13 1 0 1.333455 2.443708 -0.002711 14 1 0 1.239175 -2.442639 0.002265 15 6 0 -0.417011 0.700387 -1.117296 16 1 0 -0.120316 1.337626 -1.937127 17 6 0 -0.408620 -0.698096 -1.104715 18 1 0 -0.128861 -1.343059 -1.924904 19 6 0 -1.488648 -1.134375 -0.188419 20 6 0 -1.486898 1.142329 -0.199226 21 8 0 -2.038406 0.005345 0.405496 22 8 0 -1.877896 2.246782 0.070161 23 8 0 -1.880748 -2.237364 0.082604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958555 0.8562666 0.6599161 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9043509198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.012138 0.000536 -0.011351 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679241878 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398859 0.001591918 -0.003922760 2 6 0.001148806 -0.000978498 0.004451709 3 6 0.001387759 -0.000826695 -0.000436032 4 6 -0.001267645 0.000892460 -0.000431282 5 1 -0.000050109 -0.000079483 -0.000085887 6 1 0.000267273 -0.000263370 -0.000129141 7 6 0.000600510 -0.000255605 0.000127208 8 1 0.000223743 0.000104298 0.000038633 9 1 -0.000028254 0.000057390 -0.000167377 10 6 -0.000691316 0.000367919 0.000235710 11 1 -0.000307868 -0.000067148 0.000009925 12 1 0.000076834 -0.000064739 0.000258428 13 1 0.000186325 0.000099233 -0.000063897 14 1 0.000022047 -0.000181109 0.000129860 15 6 -0.000184219 -0.000783299 -0.000190652 16 1 -0.000080429 0.000175305 -0.000031496 17 6 0.000362096 -0.000196777 -0.000640983 18 1 0.000121000 0.000176091 0.000200968 19 6 -0.000270313 0.000051582 0.001009929 20 6 0.000241929 0.000053977 0.000896698 21 8 -0.000356538 0.000125303 -0.000553533 22 8 -0.000233368 0.000207382 0.000007213 23 8 0.000230596 -0.000206134 -0.000713239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004451709 RMS 0.000880696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391510 RMS 0.000415458 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 18 19 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 --- -0.03937 0.00013 0.00198 0.00587 0.00919 Eigenvalues --- 0.01273 0.01341 0.01374 0.01588 0.02048 Eigenvalues --- 0.02384 0.02678 0.02800 0.03040 0.03205 Eigenvalues --- 0.03701 0.04014 0.04112 0.04322 0.04536 Eigenvalues --- 0.04602 0.04911 0.05044 0.05101 0.06461 Eigenvalues --- 0.07493 0.07833 0.08124 0.08615 0.08671 Eigenvalues --- 0.09751 0.10197 0.10708 0.10927 0.11635 Eigenvalues --- 0.12539 0.14760 0.16561 0.18097 0.20405 Eigenvalues --- 0.22893 0.23866 0.25578 0.28498 0.29953 Eigenvalues --- 0.30527 0.34036 0.37577 0.38485 0.38692 Eigenvalues --- 0.38829 0.39206 0.39413 0.39468 0.39569 Eigenvalues --- 0.39746 0.39900 0.39911 0.40835 0.42316 Eigenvalues --- 0.54330 0.61186 0.63295 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D29 D13 1 0.59513 0.55204 0.14439 -0.14189 -0.14081 D35 D30 D69 R7 D67 1 0.13224 -0.13084 0.12187 -0.11871 -0.11764 RFO step: Lambda0=2.583407564D-08 Lambda=-3.76512592D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07610021 RMS(Int)= 0.00203825 Iteration 2 RMS(Cart)= 0.00253718 RMS(Int)= 0.00073114 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00073114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64301 -0.00439 0.00000 -0.04775 -0.04801 2.59500 R2 2.65158 -0.00012 0.00000 0.00075 0.00045 2.65204 R3 2.05524 -0.00002 0.00000 0.00072 0.00072 2.05596 R4 2.86362 -0.00023 0.00000 -0.00579 -0.00535 2.85826 R5 2.05498 -0.00003 0.00000 -0.00028 -0.00028 2.05470 R6 4.27097 -0.00014 0.00000 0.14526 0.14473 4.41570 R7 2.63167 -0.00145 0.00000 -0.01121 -0.01123 2.62044 R8 2.86028 -0.00032 0.00000 0.00819 0.00862 2.86890 R9 2.05510 -0.00007 0.00000 0.00024 0.00024 2.05534 R10 4.38556 -0.00045 0.00000 -0.15684 -0.15680 4.22876 R11 2.05543 -0.00001 0.00000 -0.00014 -0.00014 2.05530 R12 2.06649 0.00002 0.00000 0.00039 0.00039 2.06688 R13 2.07466 0.00000 0.00000 0.00105 0.00105 2.07571 R14 2.94194 0.00021 0.00000 0.00726 0.00838 2.95032 R15 2.06629 0.00005 0.00000 -0.00109 -0.00109 2.06520 R16 2.07501 0.00004 0.00000 -0.00179 -0.00179 2.07322 R17 2.04075 -0.00003 0.00000 0.00146 0.00146 2.04221 R18 2.64291 -0.00026 0.00000 -0.00160 -0.00236 2.64054 R19 2.79195 -0.00006 0.00000 0.00877 0.00888 2.80083 R20 2.04139 0.00006 0.00000 -0.00078 -0.00078 2.04061 R21 2.80062 -0.00010 0.00000 -0.01391 -0.01400 2.78663 R22 2.64152 0.00042 0.00000 0.01638 0.01630 2.65782 R23 2.27065 0.00077 0.00000 0.00305 0.00305 2.27370 R24 2.64736 0.00057 0.00000 0.00064 0.00066 2.64802 R25 2.27181 0.00029 0.00000 0.00049 0.00049 2.27230 A1 2.06609 0.00061 0.00000 0.00909 0.00912 2.07522 A2 2.09822 -0.00038 0.00000 -0.00229 -0.00229 2.09593 A3 2.09000 -0.00022 0.00000 -0.00428 -0.00447 2.08553 A4 2.07625 -0.00005 0.00000 0.00121 0.00073 2.07698 A5 2.08735 0.00002 0.00000 0.00507 0.00467 2.09202 A6 1.65793 0.00024 0.00000 -0.00103 -0.00131 1.65662 A7 2.02603 -0.00004 0.00000 0.01099 0.01116 2.03718 A8 1.74896 -0.00002 0.00000 -0.03815 -0.03903 1.70993 A9 1.71235 -0.00006 0.00000 0.00074 0.00173 1.71408 A10 2.09038 -0.00012 0.00000 -0.00651 -0.00723 2.08315 A11 2.08802 0.00020 0.00000 -0.01109 -0.01166 2.07636 A12 1.64644 -0.00016 0.00000 0.01379 0.01405 1.66049 A13 2.02673 -0.00010 0.00000 -0.00186 -0.00172 2.02500 A14 1.71197 0.00037 0.00000 0.03977 0.03862 1.75058 A15 1.72536 -0.00016 0.00000 -0.00699 -0.00628 1.71909 A16 2.07148 0.00001 0.00000 -0.00323 -0.00302 2.06846 A17 2.09218 -0.00043 0.00000 -0.01333 -0.01351 2.07867 A18 2.09278 0.00041 0.00000 0.01437 0.01422 2.10699 A19 1.93567 -0.00011 0.00000 -0.00328 -0.00308 1.93259 A20 1.85466 -0.00013 0.00000 0.00237 0.00232 1.85698 A21 1.96951 0.00024 0.00000 0.00039 0.00017 1.96967 A22 1.84211 0.00004 0.00000 0.00461 0.00458 1.84669 A23 1.94845 0.00000 0.00000 0.00077 0.00060 1.94904 A24 1.90631 -0.00005 0.00000 -0.00457 -0.00425 1.90205 A25 1.97169 -0.00079 0.00000 -0.00944 -0.00959 1.96210 A26 1.92965 0.00026 0.00000 0.00931 0.00925 1.93890 A27 1.86295 0.00013 0.00000 -0.00537 -0.00519 1.85776 A28 1.94943 0.00035 0.00000 -0.00350 -0.00358 1.94585 A29 1.90550 0.00025 0.00000 0.01000 0.01018 1.91568 A30 1.83744 -0.00016 0.00000 -0.00032 -0.00034 1.83710 A31 1.58056 0.00018 0.00000 0.05956 0.06087 1.64143 A32 1.85206 0.00000 0.00000 0.02169 0.01869 1.87075 A33 1.73879 -0.00022 0.00000 -0.04397 -0.04235 1.69644 A34 2.20834 -0.00022 0.00000 -0.02021 -0.02083 2.18751 A35 2.08769 -0.00015 0.00000 -0.00444 -0.00452 2.08317 A36 1.87325 0.00036 0.00000 0.00128 0.00102 1.87427 A37 1.88221 -0.00025 0.00000 -0.02247 -0.02560 1.85661 A38 1.59340 0.00012 0.00000 -0.05249 -0.05111 1.54228 A39 1.73154 0.00015 0.00000 0.04147 0.04278 1.77432 A40 2.20401 -0.00017 0.00000 0.01347 0.01272 2.21673 A41 1.87083 -0.00003 0.00000 0.00477 0.00476 1.87559 A42 2.07418 0.00021 0.00000 0.00456 0.00454 2.07872 A43 1.88524 0.00006 0.00000 0.00200 0.00152 1.88676 A44 2.27508 -0.00009 0.00000 0.00424 0.00424 2.27932 A45 2.12266 0.00003 0.00000 -0.00562 -0.00561 2.11706 A46 1.88656 -0.00023 0.00000 -0.00344 -0.00355 1.88301 A47 2.27782 0.00025 0.00000 -0.00149 -0.00149 2.27633 A48 2.11864 -0.00002 0.00000 0.00461 0.00457 2.12322 A49 1.90022 -0.00016 0.00000 -0.00103 -0.00119 1.89904 D1 -0.63151 -0.00010 0.00000 0.01762 0.01748 -0.61403 D2 2.97860 0.00008 0.00000 -0.02589 -0.02634 2.95227 D3 1.19369 0.00001 0.00000 -0.02722 -0.02857 1.16512 D4 2.76650 -0.00015 0.00000 0.00726 0.00754 2.77404 D5 0.09343 0.00004 0.00000 -0.03625 -0.03628 0.05715 D6 -1.69148 -0.00004 0.00000 -0.03758 -0.03851 -1.73000 D7 0.00352 0.00003 0.00000 -0.04607 -0.04617 -0.04264 D8 -2.89152 0.00003 0.00000 -0.03829 -0.03806 -2.92957 D9 2.88993 0.00005 0.00000 -0.03547 -0.03597 2.85396 D10 -0.00511 0.00004 0.00000 -0.02769 -0.02786 -0.03297 D11 2.82082 0.00015 0.00000 0.01967 0.01943 2.84025 D12 -1.46881 0.00007 0.00000 0.02479 0.02458 -1.44423 D13 0.61991 0.00005 0.00000 0.02094 0.02096 0.64087 D14 -0.77322 -0.00001 0.00000 0.06023 0.06029 -0.71293 D15 1.22034 -0.00009 0.00000 0.06536 0.06544 1.28578 D16 -2.97413 -0.00011 0.00000 0.06151 0.06182 -2.91231 D17 1.04794 -0.00011 0.00000 0.04348 0.04399 1.09192 D18 3.04149 -0.00019 0.00000 0.04860 0.04914 3.09063 D19 -1.15297 -0.00021 0.00000 0.04475 0.04552 -1.10745 D20 -1.02550 0.00024 0.00000 0.11154 0.11003 -0.91547 D21 1.22566 0.00003 0.00000 0.09701 0.09748 1.32314 D22 -2.97179 0.00028 0.00000 0.09609 0.09570 -2.87609 D23 1.08001 0.00024 0.00000 0.10458 0.10288 1.18289 D24 -2.95202 0.00003 0.00000 0.09006 0.09033 -2.86169 D25 -0.86628 0.00029 0.00000 0.08914 0.08855 -0.77773 D26 -3.13524 0.00017 0.00000 0.10641 0.10520 -3.03004 D27 -0.88408 -0.00004 0.00000 0.09188 0.09265 -0.79143 D28 1.20166 0.00022 0.00000 0.09097 0.09087 1.29253 D29 0.60527 0.00027 0.00000 0.03374 0.03360 0.63886 D30 -2.78297 0.00015 0.00000 0.02195 0.02129 -2.76167 D31 -2.96630 0.00019 0.00000 -0.01756 -0.01705 -2.98334 D32 -0.07134 0.00008 0.00000 -0.02935 -0.02935 -0.10069 D33 -1.17292 -0.00004 0.00000 -0.01975 -0.01849 -1.19141 D34 1.72203 -0.00016 0.00000 -0.03154 -0.03079 1.69124 D35 -0.55195 0.00006 0.00000 0.01016 0.01009 -0.54186 D36 -2.75106 0.00001 0.00000 0.01469 0.01494 -2.73613 D37 1.54249 -0.00001 0.00000 0.01338 0.01360 1.55610 D38 3.00502 0.00006 0.00000 0.06188 0.06161 3.06664 D39 0.80591 0.00000 0.00000 0.06641 0.06646 0.87237 D40 -1.18372 -0.00001 0.00000 0.06510 0.06513 -1.11859 D41 1.18889 0.00007 0.00000 0.04888 0.04822 1.23711 D42 -1.01022 0.00001 0.00000 0.05341 0.05307 -0.95715 D43 -2.99985 0.00000 0.00000 0.05209 0.05173 -2.94811 D44 -1.23407 -0.00024 0.00000 0.09144 0.09109 -1.14298 D45 1.00856 -0.00041 0.00000 0.09754 0.09924 1.10780 D46 2.95135 -0.00011 0.00000 0.08878 0.08947 3.04082 D47 2.93881 -0.00015 0.00000 0.08831 0.08770 3.02651 D48 -1.10175 -0.00031 0.00000 0.09441 0.09586 -1.00589 D49 0.84104 -0.00001 0.00000 0.08565 0.08609 0.92713 D50 0.87619 -0.00010 0.00000 0.08190 0.08111 0.95730 D51 3.11882 -0.00026 0.00000 0.08800 0.08926 -3.07510 D52 -1.22157 0.00004 0.00000 0.07924 0.07949 -1.14208 D53 -0.04268 0.00011 0.00000 -0.02959 -0.02938 -0.07206 D54 2.14579 0.00011 0.00000 -0.02735 -0.02737 2.11843 D55 -2.11254 0.00027 0.00000 -0.02365 -0.02364 -2.13618 D56 -2.23672 0.00007 0.00000 -0.02613 -0.02586 -2.26258 D57 -0.04824 0.00007 0.00000 -0.02389 -0.02385 -0.07209 D58 1.97660 0.00023 0.00000 -0.02019 -0.02012 1.95648 D59 2.01599 0.00006 0.00000 -0.02942 -0.02920 1.98679 D60 -2.07872 0.00006 0.00000 -0.02718 -0.02719 -2.10591 D61 -0.05387 0.00022 0.00000 -0.02348 -0.02346 -0.07733 D62 0.00904 -0.00026 0.00000 -0.11745 -0.11709 -0.10804 D63 -1.83071 -0.00011 0.00000 -0.03464 -0.03349 -1.86420 D64 1.85904 -0.00020 0.00000 -0.07791 -0.07763 1.78141 D65 1.80849 -0.00011 0.00000 -0.02977 -0.03073 1.77776 D66 -0.03127 0.00004 0.00000 0.05304 0.05287 0.02160 D67 -2.62470 -0.00006 0.00000 0.00977 0.00873 -2.61597 D68 -1.83771 -0.00015 0.00000 -0.07763 -0.07763 -1.91534 D69 2.60572 0.00001 0.00000 0.00518 0.00597 2.61169 D70 0.01229 -0.00009 0.00000 -0.03809 -0.03817 -0.02589 D71 -1.86231 0.00008 0.00000 0.01241 0.01447 -1.84783 D72 1.25922 0.00000 0.00000 -0.00589 -0.00403 1.25519 D73 2.74208 0.00003 0.00000 -0.03051 -0.03078 2.71130 D74 -0.41958 -0.00005 0.00000 -0.04880 -0.04928 -0.46886 D75 0.06375 0.00010 0.00000 0.01900 0.01853 0.08228 D76 -3.09791 0.00002 0.00000 0.00071 0.00003 -3.09787 D77 1.87084 -0.00018 0.00000 0.03869 0.03650 1.90733 D78 -1.24890 -0.00014 0.00000 0.00563 0.00373 -1.24517 D79 -0.08445 0.00005 0.00000 0.04516 0.04551 -0.03894 D80 3.07900 0.00008 0.00000 0.01211 0.01274 3.09174 D81 -2.72586 0.00009 0.00000 0.00240 0.00246 -2.72340 D82 0.43759 0.00013 0.00000 -0.03066 -0.03030 0.40728 D83 0.12560 0.00001 0.00000 -0.03335 -0.03391 0.09168 D84 -3.03556 -0.00003 0.00000 -0.00363 -0.00466 -3.04021 D85 -0.11816 -0.00004 0.00000 0.01035 0.01087 -0.10728 D86 3.04131 0.00002 0.00000 0.02671 0.02749 3.06879 Item Value Threshold Converged? Maximum Force 0.004392 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.322650 0.001800 NO RMS Displacement 0.076082 0.001200 NO Predicted change in Energy=-2.511608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753024 -2.322801 0.725268 2 6 0 0.504311 -2.012541 -0.589115 3 6 0 -0.877919 -0.680004 1.351082 4 6 0 0.027359 -1.660645 1.727507 5 1 0 1.643117 -2.888132 0.993236 6 1 0 0.351293 -1.750242 2.761889 7 6 0 -0.908885 -1.672782 -1.007661 8 1 0 -0.914000 -1.162061 -1.974828 9 1 0 -1.422195 -2.629878 -1.171975 10 6 0 -1.683944 -0.860627 0.077312 11 1 0 -2.026043 0.101769 -0.311396 12 1 0 -2.597075 -1.398384 0.361281 13 1 0 -1.333439 -0.060430 2.120226 14 1 0 1.170068 -2.378287 -1.367075 15 6 0 0.675873 0.764830 0.639908 16 1 0 1.098638 0.912425 1.623459 17 6 0 1.331253 0.167849 -0.440176 18 1 0 2.329730 -0.243298 -0.447983 19 6 0 0.795788 0.774559 -1.672930 20 6 0 -0.252824 1.779771 0.088416 21 8 0 -0.209154 1.688848 -1.309219 22 8 0 -0.982562 2.554641 0.647830 23 8 0 1.096607 0.602011 -2.825057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373217 0.000000 3 C 2.397998 2.729575 0.000000 4 C 1.403397 2.391245 1.386679 0.000000 5 H 1.087967 2.137142 3.370386 2.157905 0.000000 6 H 2.153377 3.364735 2.155631 1.087615 2.468144 7 C 2.487470 1.512527 2.559342 2.890993 3.463146 8 H 3.378877 2.157573 3.360857 3.852535 4.281072 9 H 2.902655 2.105292 3.234820 3.383432 3.761778 10 C 2.914895 2.561150 1.518154 2.508332 4.002378 11 H 3.830982 3.309097 2.166378 3.388168 4.909614 12 H 3.494309 3.301369 2.109804 2.970354 4.538496 13 H 3.378988 3.811639 1.087637 2.136981 4.257452 14 H 2.134222 1.087301 3.803523 3.375978 2.460647 15 C 3.089774 3.041993 2.237763 2.736123 3.795331 16 H 3.375335 3.715392 2.552802 2.789114 3.890742 17 C 2.809973 2.336689 2.967810 3.121278 3.389831 18 H 2.861268 2.546036 3.703561 3.470237 3.089288 19 C 3.917502 3.004587 3.749893 4.252490 4.608874 20 C 4.271815 3.926058 2.834707 3.821202 5.118849 21 O 4.599810 3.837689 3.624350 4.527333 5.448023 22 O 5.177614 4.959836 3.311864 4.467021 6.052873 23 O 4.612741 3.490864 4.794002 5.195069 5.201839 6 7 8 9 10 6 H 0.000000 7 C 3.975368 0.000000 8 H 4.937956 1.093744 0.000000 9 H 4.403897 1.098417 1.748520 0.000000 10 C 3.484331 1.561242 2.212454 2.181623 0.000000 11 H 4.304271 2.209493 2.366625 2.926965 1.092855 12 H 3.818324 2.190726 2.888944 2.290807 1.097100 13 H 2.470935 3.544517 4.261337 4.177144 2.221862 14 H 4.255957 2.224626 2.488355 2.611740 3.540470 15 C 3.306621 3.341839 3.616276 4.382790 2.920165 16 H 2.990709 4.199552 4.615396 5.168845 3.643769 17 C 3.859095 2.954349 3.027371 3.993029 3.227533 18 H 4.060588 3.584033 3.700969 4.505205 4.094706 19 C 5.122481 3.055810 2.600965 4.093971 3.447645 20 C 4.469162 3.681293 3.653561 4.732971 3.003320 21 O 5.358672 3.446899 3.011233 4.487950 3.255349 22 O 4.977994 4.540615 4.549386 5.512187 3.532914 23 O 6.107581 3.535479 2.806667 4.418387 4.277209 11 12 13 14 15 11 H 0.000000 12 H 1.740411 0.000000 13 H 2.533534 2.545739 0.000000 14 H 4.180940 4.258966 4.878655 0.000000 15 C 2.940234 3.933105 2.628637 3.761833 0.000000 16 H 3.763570 4.537756 2.666125 4.447154 1.080689 17 C 3.360414 4.304321 3.702479 2.714393 1.397315 18 H 4.371555 5.124700 4.477494 2.597638 2.221502 19 C 3.204552 4.513449 4.429317 3.189682 2.315964 20 C 2.473832 3.958616 2.946578 4.629527 1.482136 21 O 2.610662 4.245438 4.010622 4.295018 2.331561 22 O 2.832940 4.279623 3.021532 5.746950 2.440060 23 O 4.039762 5.272345 5.549755 3.318626 3.494210 16 17 18 19 20 16 H 0.000000 17 C 2.206149 0.000000 18 H 2.672482 1.079843 0.000000 19 C 3.313141 1.474619 2.211222 0.000000 20 C 2.221508 2.320991 3.324172 2.283063 0.000000 21 O 3.303597 2.332708 3.304670 1.406456 1.401270 22 O 2.824910 3.497752 4.472197 3.423032 1.202449 23 O 4.459334 2.435407 2.808134 1.203188 3.420001 21 22 23 21 O 0.000000 22 O 2.275478 0.000000 23 O 2.276838 4.494069 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 2.386661 -0.497959 -0.746476 2 6 0 1.562967 -1.307738 -0.003839 3 6 0 1.258248 1.397567 0.193770 4 6 0 2.253578 0.894264 -0.630173 5 1 0 2.961438 -0.914033 -1.571210 6 1 0 2.754894 1.535617 -1.351461 7 6 0 1.157576 -0.865595 1.384651 8 1 0 0.286206 -1.428518 1.731216 9 1 0 1.981872 -1.148591 2.053208 10 6 0 0.926735 0.675080 1.487178 11 1 0 -0.088857 0.906593 1.817791 12 1 0 1.584379 1.098278 2.256617 13 1 0 1.049717 2.464885 0.176399 14 1 0 1.526528 -2.375242 -0.207140 15 6 0 -0.436352 0.708586 -1.095114 16 1 0 -0.176536 1.359993 -1.917339 17 6 0 -0.391247 -0.687684 -1.124865 18 1 0 -0.078820 -1.310504 -1.949816 19 6 0 -1.432260 -1.183754 -0.205787 20 6 0 -1.535587 1.096822 -0.179865 21 8 0 -2.048289 -0.072553 0.397419 22 8 0 -1.958043 2.183460 0.114470 23 8 0 -1.781510 -2.306658 0.048718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981520 0.8589269 0.6602265 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6543639578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 -0.025801 -0.000048 -0.028273 Ang= -4.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678464278 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004835321 -0.003711623 0.011388872 2 6 -0.003198513 0.003214665 -0.012128701 3 6 -0.005099311 0.002300706 0.001308670 4 6 0.003458951 -0.004898158 0.001898079 5 1 -0.000103535 -0.000177723 0.000611081 6 1 -0.000423606 0.001182665 0.000278617 7 6 -0.002220988 0.000758805 -0.000486850 8 1 -0.000201854 0.000238890 0.000201869 9 1 0.000126557 0.000142780 -0.000611643 10 6 0.002608073 -0.000090813 -0.000253406 11 1 -0.000224782 -0.000032976 0.000256421 12 1 0.000335003 -0.000862405 -0.000386518 13 1 -0.000263581 0.000864231 -0.000635904 14 1 -0.000710323 -0.000408622 -0.000461554 15 6 0.001382648 0.000255184 -0.000678737 16 1 -0.001451072 -0.000077783 0.000678123 17 6 0.000583201 -0.000404911 -0.000169187 18 1 0.000052415 0.000357395 0.000710641 19 6 0.000928146 0.002882050 -0.001294777 20 6 -0.000573764 0.000640580 -0.002734976 21 8 -0.000091228 -0.001305886 0.001776900 22 8 0.001603793 -0.000419709 -0.000711169 23 8 -0.001351552 -0.000447341 0.001444148 ------------------------------------------------------------------- Cartesian Forces: Max 0.012128701 RMS 0.002590529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013191715 RMS 0.001300669 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 14 19 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 --- -0.04009 -0.00380 0.00216 0.00550 0.00948 Eigenvalues --- 0.01270 0.01369 0.01411 0.01587 0.02092 Eigenvalues --- 0.02386 0.02705 0.02798 0.03049 0.03206 Eigenvalues --- 0.03697 0.04010 0.04171 0.04309 0.04544 Eigenvalues --- 0.04599 0.04984 0.05040 0.05099 0.06455 Eigenvalues --- 0.07472 0.07826 0.08133 0.08560 0.08665 Eigenvalues --- 0.09774 0.10226 0.10676 0.10933 0.11610 Eigenvalues --- 0.12541 0.14702 0.16623 0.18043 0.20577 Eigenvalues --- 0.22838 0.23911 0.25674 0.28553 0.30187 Eigenvalues --- 0.30697 0.34084 0.37570 0.38486 0.38691 Eigenvalues --- 0.38825 0.39194 0.39412 0.39467 0.39568 Eigenvalues --- 0.39742 0.39900 0.39910 0.40794 0.42275 Eigenvalues --- 0.54173 0.61207 0.63314 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D29 D13 1 0.60700 0.53536 0.14392 -0.14138 -0.13956 D35 D30 D67 R7 D4 1 0.13305 -0.13248 -0.12589 -0.12139 0.11771 RFO step: Lambda0=3.403252755D-06 Lambda=-4.06114337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.03908009 RMS(Int)= 0.00108969 Iteration 2 RMS(Cart)= 0.00122105 RMS(Int)= 0.00049890 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59500 0.01319 0.00000 0.05987 0.05989 2.65489 R2 2.65204 0.00035 0.00000 -0.00004 -0.00003 2.65200 R3 2.05596 0.00016 0.00000 -0.00052 -0.00052 2.05544 R4 2.85826 0.00094 0.00000 -0.00509 -0.00523 2.85303 R5 2.05470 0.00003 0.00000 -0.00034 -0.00034 2.05436 R6 4.41570 0.00080 0.00000 0.19723 0.19741 4.61312 R7 2.62044 0.00556 0.00000 0.03429 0.03427 2.65471 R8 2.86890 0.00024 0.00000 -0.00281 -0.00288 2.86601 R9 2.05534 0.00015 0.00000 0.00002 0.00002 2.05536 R10 4.22876 0.00151 0.00000 -0.15854 -0.15857 4.07019 R11 2.05530 0.00004 0.00000 0.00020 0.00020 2.05549 R12 2.06688 -0.00007 0.00000 -0.00007 -0.00007 2.06680 R13 2.07571 -0.00009 0.00000 0.00021 0.00021 2.07591 R14 2.95032 -0.00066 0.00000 -0.01046 -0.01073 2.93959 R15 2.06520 -0.00005 0.00000 0.00083 0.00083 2.06602 R16 2.07322 0.00004 0.00000 0.00109 0.00109 2.07431 R17 2.04221 0.00004 0.00000 0.00156 0.00156 2.04377 R18 2.64054 0.00069 0.00000 0.00049 0.00093 2.64148 R19 2.80083 0.00053 0.00000 0.01621 0.01619 2.81702 R20 2.04061 -0.00009 0.00000 -0.00188 -0.00188 2.03872 R21 2.78663 0.00074 0.00000 -0.01057 -0.01044 2.77619 R22 2.65782 -0.00172 0.00000 0.00132 0.00120 2.65902 R23 2.27370 -0.00166 0.00000 -0.00133 -0.00133 2.27237 R24 2.64802 -0.00253 0.00000 -0.03158 -0.03177 2.61625 R25 2.27230 -0.00158 0.00000 -0.00253 -0.00253 2.26977 A1 2.07522 -0.00195 0.00000 -0.00498 -0.00496 2.07026 A2 2.09593 0.00150 0.00000 0.00581 0.00571 2.10164 A3 2.08553 0.00044 0.00000 0.00313 0.00317 2.08871 A4 2.07698 0.00037 0.00000 0.02739 0.02568 2.10266 A5 2.09202 -0.00021 0.00000 -0.00638 -0.00685 2.08517 A6 1.65662 -0.00022 0.00000 -0.03197 -0.03105 1.62557 A7 2.03718 -0.00010 0.00000 0.00501 0.00482 2.04200 A8 1.70993 -0.00017 0.00000 -0.04380 -0.04366 1.66627 A9 1.71408 0.00025 0.00000 0.01307 0.01318 1.72726 A10 2.08315 0.00044 0.00000 -0.02008 -0.02118 2.06197 A11 2.07636 -0.00020 0.00000 0.01530 0.01459 2.09095 A12 1.66049 0.00055 0.00000 0.02353 0.02383 1.68432 A13 2.02500 -0.00008 0.00000 -0.02204 -0.02218 2.00282 A14 1.75058 -0.00129 0.00000 0.04108 0.04106 1.79164 A15 1.71909 0.00037 0.00000 -0.00660 -0.00614 1.71294 A16 2.06846 -0.00028 0.00000 -0.00611 -0.00603 2.06243 A17 2.07867 0.00131 0.00000 0.02260 0.02256 2.10123 A18 2.10699 -0.00105 0.00000 -0.02021 -0.02028 2.08671 A19 1.93259 0.00033 0.00000 -0.00426 -0.00369 1.92891 A20 1.85698 0.00031 0.00000 0.01225 0.01260 1.86958 A21 1.96967 -0.00079 0.00000 -0.01123 -0.01260 1.95707 A22 1.84669 -0.00024 0.00000 -0.00770 -0.00792 1.83877 A23 1.94904 0.00009 0.00000 0.00710 0.00691 1.95595 A24 1.90205 0.00035 0.00000 0.00455 0.00554 1.90760 A25 1.96210 0.00247 0.00000 0.02797 0.02659 1.98869 A26 1.93890 -0.00081 0.00000 -0.00583 -0.00549 1.93341 A27 1.85776 -0.00053 0.00000 -0.01011 -0.00950 1.84826 A28 1.94585 -0.00096 0.00000 -0.00357 -0.00365 1.94220 A29 1.91568 -0.00082 0.00000 -0.01661 -0.01569 1.89999 A30 1.83710 0.00052 0.00000 0.00585 0.00555 1.84266 A31 1.64143 -0.00103 0.00000 0.01581 0.01568 1.65710 A32 1.87075 0.00038 0.00000 0.04226 0.04183 1.91258 A33 1.69644 0.00084 0.00000 0.00363 0.00404 1.70048 A34 2.18751 0.00120 0.00000 0.00333 0.00161 2.18913 A35 2.08317 -0.00012 0.00000 -0.02641 -0.02684 2.05633 A36 1.87427 -0.00113 0.00000 -0.01291 -0.01316 1.86111 A37 1.85661 0.00040 0.00000 -0.04181 -0.04217 1.81444 A38 1.54228 0.00006 0.00000 -0.02900 -0.02884 1.51344 A39 1.77432 -0.00028 0.00000 -0.00308 -0.00289 1.77143 A40 2.21673 0.00029 0.00000 0.00317 0.00090 2.21763 A41 1.87559 -0.00051 0.00000 0.00427 0.00382 1.87941 A42 2.07872 0.00014 0.00000 0.03183 0.03105 2.10977 A43 1.88676 0.00041 0.00000 -0.00152 -0.00142 1.88534 A44 2.27932 0.00006 0.00000 0.01139 0.01120 2.29052 A45 2.11706 -0.00047 0.00000 -0.00963 -0.00982 2.10724 A46 1.88301 0.00108 0.00000 0.00458 0.00452 1.88753 A47 2.27633 -0.00056 0.00000 -0.01100 -0.01098 2.26535 A48 2.12322 -0.00052 0.00000 0.00613 0.00613 2.12934 A49 1.89904 0.00010 0.00000 0.00342 0.00330 1.90234 D1 -0.61403 0.00029 0.00000 0.03904 0.04002 -0.57402 D2 2.95227 0.00014 0.00000 -0.03035 -0.02934 2.92293 D3 1.16512 0.00003 0.00000 -0.02492 -0.02481 1.14031 D4 2.77404 0.00028 0.00000 0.02050 0.02096 2.79499 D5 0.05715 0.00014 0.00000 -0.04889 -0.04840 0.00875 D6 -1.73000 0.00003 0.00000 -0.04345 -0.04387 -1.77387 D7 -0.04264 0.00003 0.00000 -0.01417 -0.01429 -0.05693 D8 -2.92957 0.00028 0.00000 0.00487 0.00458 -2.92500 D9 2.85396 0.00019 0.00000 0.00465 0.00500 2.85897 D10 -0.03297 0.00044 0.00000 0.02369 0.02387 -0.00910 D11 2.84025 -0.00042 0.00000 -0.09424 -0.09442 2.74583 D12 -1.44423 -0.00037 0.00000 -0.09869 -0.09868 -1.54291 D13 0.64087 -0.00019 0.00000 -0.09161 -0.09104 0.54983 D14 -0.71293 -0.00032 0.00000 -0.02996 -0.02969 -0.74262 D15 1.28578 -0.00027 0.00000 -0.03441 -0.03395 1.25182 D16 -2.91231 -0.00009 0.00000 -0.02733 -0.02632 -2.93863 D17 1.09192 -0.00015 0.00000 -0.03773 -0.03734 1.05458 D18 3.09063 -0.00010 0.00000 -0.04218 -0.04161 3.04903 D19 -1.10745 0.00008 0.00000 -0.03510 -0.03397 -1.14142 D20 -0.91547 -0.00106 0.00000 -0.00374 -0.00412 -0.91959 D21 1.32314 -0.00065 0.00000 -0.01875 -0.01870 1.30444 D22 -2.87609 -0.00052 0.00000 0.00719 0.00676 -2.86933 D23 1.18289 -0.00075 0.00000 0.00964 0.00988 1.19277 D24 -2.86169 -0.00035 0.00000 -0.00537 -0.00470 -2.86639 D25 -0.77773 -0.00021 0.00000 0.02057 0.02076 -0.75698 D26 -3.03004 -0.00084 0.00000 0.00742 0.00741 -3.02263 D27 -0.79143 -0.00043 0.00000 -0.00760 -0.00717 -0.79860 D28 1.29253 -0.00030 0.00000 0.01835 0.01828 1.31081 D29 0.63886 -0.00067 0.00000 0.02473 0.02394 0.66280 D30 -2.76167 -0.00057 0.00000 0.01187 0.01169 -2.74998 D31 -2.98334 -0.00032 0.00000 -0.04229 -0.04340 -3.02675 D32 -0.10069 -0.00021 0.00000 -0.05514 -0.05565 -0.15635 D33 -1.19141 0.00040 0.00000 -0.03283 -0.03285 -1.22426 D34 1.69124 0.00051 0.00000 -0.04569 -0.04510 1.64614 D35 -0.54186 -0.00043 0.00000 -0.08351 -0.08375 -0.62562 D36 -2.73613 -0.00043 0.00000 -0.09578 -0.09529 -2.83141 D37 1.55610 -0.00034 0.00000 -0.09420 -0.09393 1.46216 D38 3.06664 -0.00073 0.00000 -0.02841 -0.02962 3.03701 D39 0.87237 -0.00073 0.00000 -0.04068 -0.04116 0.83121 D40 -1.11859 -0.00065 0.00000 -0.03911 -0.03980 -1.15839 D41 1.23711 -0.00043 0.00000 -0.03650 -0.03744 1.19967 D42 -0.95715 -0.00043 0.00000 -0.04877 -0.04898 -1.00613 D43 -2.94811 -0.00034 0.00000 -0.04719 -0.04762 -2.99574 D44 -1.14298 0.00003 0.00000 -0.00653 -0.00641 -1.14939 D45 1.10780 0.00102 0.00000 0.01875 0.01900 1.12680 D46 3.04082 0.00021 0.00000 0.01688 0.01733 3.05815 D47 3.02651 -0.00030 0.00000 -0.00076 -0.00118 3.02533 D48 -1.00589 0.00069 0.00000 0.02451 0.02423 -0.98166 D49 0.92713 -0.00012 0.00000 0.02264 0.02256 0.94969 D50 0.95730 0.00002 0.00000 0.01326 0.01289 0.97019 D51 -3.07510 0.00100 0.00000 0.03853 0.03830 -3.03680 D52 -1.14208 0.00020 0.00000 0.03667 0.03663 -1.10546 D53 -0.07206 -0.00005 0.00000 0.10774 0.10780 0.03574 D54 2.11843 0.00003 0.00000 0.11892 0.11851 2.23694 D55 -2.13618 -0.00040 0.00000 0.11376 0.11364 -2.02255 D56 -2.26258 0.00005 0.00000 0.11663 0.11715 -2.14543 D57 -0.07209 0.00014 0.00000 0.12782 0.12786 0.05577 D58 1.95648 -0.00029 0.00000 0.12265 0.12298 2.07947 D59 1.98679 0.00008 0.00000 0.11912 0.11937 2.10616 D60 -2.10591 0.00017 0.00000 0.13031 0.13008 -1.97583 D61 -0.07733 -0.00026 0.00000 0.12514 0.12520 0.04787 D62 -0.10804 0.00084 0.00000 -0.00123 -0.00125 -0.10930 D63 -1.86420 0.00030 0.00000 0.07025 0.07015 -1.79406 D64 1.78141 0.00048 0.00000 -0.02083 -0.02068 1.76073 D65 1.77776 0.00044 0.00000 0.05768 0.05775 1.83551 D66 0.02160 -0.00009 0.00000 0.12915 0.12915 0.15075 D67 -2.61597 0.00009 0.00000 0.03807 0.03832 -2.57765 D68 -1.91534 0.00019 0.00000 -0.01698 -0.01695 -1.93229 D69 2.61169 -0.00035 0.00000 0.05450 0.05445 2.66614 D70 -0.02589 -0.00017 0.00000 -0.03658 -0.03638 -0.06226 D71 -1.84783 0.00000 0.00000 -0.00700 -0.00675 -1.85458 D72 1.25519 -0.00003 0.00000 -0.01573 -0.01556 1.23963 D73 2.71130 0.00072 0.00000 -0.02192 -0.02138 2.68992 D74 -0.46886 0.00070 0.00000 -0.03065 -0.03019 -0.49905 D75 0.08228 0.00044 0.00000 0.03668 0.03644 0.11872 D76 -3.09787 0.00041 0.00000 0.02795 0.02763 -3.07025 D77 1.90733 0.00006 0.00000 -0.02052 -0.02061 1.88672 D78 -1.24517 0.00068 0.00000 0.00529 0.00532 -1.23985 D79 -0.03894 -0.00008 0.00000 0.02545 0.02574 -0.01321 D80 3.09174 0.00053 0.00000 0.05126 0.05167 -3.13978 D81 -2.72340 0.00001 0.00000 -0.04824 -0.04878 -2.77218 D82 0.40728 0.00062 0.00000 -0.02243 -0.02285 0.38443 D83 0.09168 0.00038 0.00000 -0.00155 -0.00177 0.08991 D84 -3.04021 -0.00017 0.00000 -0.02464 -0.02461 -3.06482 D85 -0.10728 -0.00055 0.00000 -0.02114 -0.02096 -0.12824 D86 3.06879 -0.00052 0.00000 -0.01287 -0.01253 3.05627 Item Value Threshold Converged? Maximum Force 0.013192 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.157383 0.001800 NO RMS Displacement 0.038988 0.001200 NO Predicted change in Energy=-1.817080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748941 -2.355727 0.750998 2 6 0 0.476380 -2.076249 -0.598582 3 6 0 -0.839005 -0.638180 1.327856 4 6 0 0.050113 -1.645118 1.739000 5 1 0 1.621819 -2.943438 1.026236 6 1 0 0.371458 -1.686035 2.777364 7 6 0 -0.911879 -1.670031 -1.031134 8 1 0 -0.873434 -1.119125 -1.975175 9 1 0 -1.463789 -2.593027 -1.255259 10 6 0 -1.662932 -0.878285 0.077394 11 1 0 -2.063930 0.062405 -0.309377 12 1 0 -2.535902 -1.460462 0.399710 13 1 0 -1.312896 0.000502 2.069807 14 1 0 1.141028 -2.459240 -1.368904 15 6 0 0.661306 0.748286 0.645322 16 1 0 1.080341 0.922903 1.626950 17 6 0 1.346552 0.199186 -0.442242 18 1 0 2.330196 -0.243865 -0.434440 19 6 0 0.802303 0.805410 -1.664750 20 6 0 -0.264541 1.776810 0.091117 21 8 0 -0.217428 1.699792 -1.290397 22 8 0 -0.995287 2.540569 0.661507 23 8 0 1.079608 0.639510 -2.823002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404908 0.000000 3 C 2.409213 2.740337 0.000000 4 C 1.403380 2.414927 1.404811 0.000000 5 H 1.087693 2.168890 3.385388 2.159614 0.000000 6 H 2.167289 3.400043 2.159698 1.087721 2.492171 7 C 2.530710 1.509760 2.575823 2.932523 3.503421 8 H 3.404894 2.152462 3.338040 3.863251 4.308465 9 H 2.996257 2.112473 3.299131 3.486548 3.853438 10 C 2.907526 2.543367 1.516629 2.506689 3.994340 11 H 3.857979 3.333265 2.161433 3.403037 4.940011 12 H 3.422732 3.232588 2.101681 2.918094 4.458520 13 H 3.397388 3.825533 1.087648 2.162242 4.285835 14 H 2.158340 1.087122 3.809108 3.392928 2.490442 15 C 3.107047 3.091843 2.153851 2.701494 3.833602 16 H 3.409770 3.783210 2.492053 2.769234 3.950019 17 C 2.882454 2.441156 2.934466 3.136882 3.479696 18 H 2.892333 2.611744 3.647603 3.447627 3.150090 19 C 3.978879 3.089805 3.705879 4.261032 4.686883 20 C 4.305862 3.983806 2.773393 3.811052 5.168515 21 O 4.642025 3.901084 3.564789 4.520757 5.505379 22 O 5.198467 5.006859 3.251598 4.446777 6.087414 23 O 4.674854 3.561919 4.747967 5.204925 5.286600 6 7 8 9 10 6 H 0.000000 7 C 4.018938 0.000000 8 H 4.945480 1.093705 0.000000 9 H 4.522479 1.098526 1.743326 0.000000 10 C 3.475779 1.555563 2.212318 2.180816 0.000000 11 H 4.303037 2.202156 2.363933 2.882045 1.093293 12 H 3.762561 2.174554 2.918971 2.273994 1.097676 13 H 2.486382 3.545043 4.220020 4.219624 2.205562 14 H 4.287379 2.225166 2.494299 2.610725 3.528936 15 C 3.248928 3.336716 3.565060 4.392335 2.893157 16 H 2.938117 4.213984 4.578474 5.209750 3.629181 17 C 3.856259 2.990196 3.002693 4.044189 3.238512 18 H 4.028920 3.591802 3.661036 4.537249 4.075480 19 C 5.111292 3.076963 2.570660 4.105147 3.456484 20 C 4.428512 3.682283 3.609259 4.727197 3.000869 21 O 5.325157 3.450389 2.974148 4.470229 3.256811 22 O 4.920267 4.538848 4.512239 5.499754 3.532068 23 O 6.105222 3.537059 2.761517 4.401816 4.270541 11 12 13 14 15 11 H 0.000000 12 H 1.744903 0.000000 13 H 2.495676 2.533650 0.000000 14 H 4.213436 4.200638 4.888436 0.000000 15 C 2.967961 3.893717 2.546726 3.817782 0.000000 16 H 3.791604 4.501529 2.602793 4.518597 1.081515 17 C 3.415809 4.305434 3.663678 2.822794 1.397809 18 H 4.406561 5.084763 4.427538 2.682392 2.221586 19 C 3.256437 4.532084 4.366791 3.295482 2.315076 20 C 2.517415 3.966641 2.858240 4.695892 1.490704 21 O 2.655749 4.268370 3.921557 4.375970 2.329065 22 O 2.868084 4.295379 2.921665 5.803835 2.440664 23 O 4.066102 5.278983 5.483793 3.423510 3.495151 16 17 18 19 20 16 H 0.000000 17 C 2.208210 0.000000 18 H 2.678211 1.078846 0.000000 19 C 3.305510 1.469095 2.224657 0.000000 20 C 2.212837 2.317108 3.330465 2.272628 0.000000 21 O 3.286134 2.327492 3.316753 1.407093 1.384460 22 O 2.803062 3.490637 4.473590 3.413733 1.201109 23 O 4.458966 2.435808 2.837172 1.202484 3.404743 21 22 23 21 O 0.000000 22 O 2.263161 0.000000 23 O 2.270546 4.478952 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 2.437711 -0.442559 -0.748385 2 6 0 1.639071 -1.306456 0.019484 3 6 0 1.187345 1.391072 0.188999 4 6 0 2.231655 0.941042 -0.635855 5 1 0 3.045331 -0.832063 -1.562118 6 1 0 2.682556 1.624578 -1.351818 7 6 0 1.155578 -0.888779 1.387387 8 1 0 0.262974 -1.455124 1.667922 9 1 0 1.928324 -1.187690 2.108687 10 6 0 0.927899 0.646945 1.484809 11 1 0 -0.068793 0.876583 1.871025 12 1 0 1.631121 1.064190 2.217119 13 1 0 0.934688 2.448701 0.212751 14 1 0 1.638559 -2.371130 -0.200293 15 6 0 -0.425362 0.720318 -1.071293 16 1 0 -0.198485 1.399053 -1.882170 17 6 0 -0.406688 -0.674961 -1.153259 18 1 0 -0.046204 -1.273196 -1.975496 19 6 0 -1.437458 -1.189344 -0.241577 20 6 0 -1.546654 1.079078 -0.156856 21 8 0 -2.049062 -0.089978 0.388695 22 8 0 -1.971958 2.159348 0.151030 23 8 0 -1.777561 -2.313375 0.016983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004370 0.8524925 0.6577185 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7024457804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007432 0.000944 -0.005682 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678077824 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004685562 0.003771717 -0.011365173 2 6 0.004780738 -0.000045640 0.012542549 3 6 0.003145932 -0.004629903 0.000985647 4 6 -0.002434152 0.003847039 -0.002204615 5 1 -0.000019788 0.000056973 -0.000852079 6 1 0.000707150 -0.001040618 -0.000350521 7 6 0.002125653 -0.000523636 0.001245338 8 1 0.000214501 0.000270096 0.000023763 9 1 0.000121855 -0.000288093 0.000034083 10 6 -0.003223982 0.000525221 -0.000832405 11 1 -0.000399817 -0.000184329 0.000112347 12 1 -0.000094460 0.000579116 0.000078837 13 1 0.001227500 -0.000222905 0.000923677 14 1 -0.000433962 -0.000826067 -0.000060428 15 6 -0.001969506 0.003035382 0.001674898 16 1 -0.000265647 -0.000793541 0.000278422 17 6 -0.000165083 -0.004175154 -0.000207087 18 1 0.000521537 0.000875036 -0.000731021 19 6 0.001688008 -0.001443825 -0.000858457 20 6 0.000273632 -0.001362666 0.001420597 21 8 -0.000947674 0.000906831 -0.002563418 22 8 -0.000746077 0.002076958 0.001439971 23 8 0.000579207 -0.000407992 -0.000734924 ------------------------------------------------------------------- Cartesian Forces: Max 0.012542549 RMS 0.002662840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013130151 RMS 0.001331767 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 17 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 --- -0.03995 -0.00062 0.00188 0.00538 0.00938 Eigenvalues --- 0.01273 0.01371 0.01407 0.01618 0.02081 Eigenvalues --- 0.02377 0.02679 0.02796 0.03035 0.03222 Eigenvalues --- 0.03705 0.03990 0.04177 0.04299 0.04525 Eigenvalues --- 0.04595 0.04982 0.05049 0.05092 0.06457 Eigenvalues --- 0.07473 0.07824 0.08170 0.08510 0.08706 Eigenvalues --- 0.09812 0.10327 0.10640 0.10975 0.11593 Eigenvalues --- 0.12561 0.14763 0.16660 0.18256 0.20555 Eigenvalues --- 0.22926 0.23884 0.25670 0.29018 0.30367 Eigenvalues --- 0.31595 0.34309 0.37772 0.38503 0.38697 Eigenvalues --- 0.38823 0.39205 0.39414 0.39484 0.39569 Eigenvalues --- 0.39743 0.39909 0.39929 0.40742 0.42460 Eigenvalues --- 0.54137 0.61227 0.63348 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D13 D29 1 0.60621 0.53667 0.14556 -0.14363 -0.13876 D35 D30 D67 R7 D4 1 0.13002 -0.12988 -0.12422 -0.12348 0.11925 RFO step: Lambda0=1.064141902D-06 Lambda=-1.87253475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.04919670 RMS(Int)= 0.00110103 Iteration 2 RMS(Cart)= 0.00136099 RMS(Int)= 0.00049810 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00049810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65489 -0.01313 0.00000 -0.00317 -0.00343 2.65147 R2 2.65200 -0.00048 0.00000 -0.00081 -0.00112 2.65089 R3 2.05544 -0.00026 0.00000 -0.00008 -0.00008 2.05536 R4 2.85303 -0.00091 0.00000 0.00606 0.00634 2.85937 R5 2.05436 0.00007 0.00000 0.00016 0.00016 2.05452 R6 4.61312 -0.00210 0.00000 -0.19779 -0.19785 4.41527 R7 2.65471 -0.00459 0.00000 -0.01153 -0.01157 2.64314 R8 2.86601 0.00095 0.00000 -0.00295 -0.00285 2.86316 R9 2.05536 -0.00004 0.00000 -0.00010 -0.00010 2.05525 R10 4.07019 -0.00007 0.00000 0.17660 0.17655 4.24674 R11 2.05549 -0.00009 0.00000 -0.00005 -0.00005 2.05545 R12 2.06680 0.00012 0.00000 -0.00005 -0.00005 2.06676 R13 2.07591 0.00017 0.00000 -0.00058 -0.00058 2.07534 R14 2.93959 0.00052 0.00000 0.00047 0.00095 2.94054 R15 2.06602 -0.00005 0.00000 -0.00002 -0.00002 2.06601 R16 2.07431 -0.00021 0.00000 0.00005 0.00005 2.07436 R17 2.04377 0.00002 0.00000 -0.00154 -0.00154 2.04223 R18 2.64148 0.00191 0.00000 0.00051 0.00044 2.64192 R19 2.81702 0.00034 0.00000 -0.01634 -0.01623 2.80079 R20 2.03872 0.00011 0.00000 0.00161 0.00161 2.04033 R21 2.77619 -0.00001 0.00000 0.01394 0.01389 2.79008 R22 2.65902 0.00231 0.00000 -0.01111 -0.01124 2.64778 R23 2.27237 0.00090 0.00000 -0.00011 -0.00011 2.27226 R24 2.61625 0.00369 0.00000 0.01732 0.01728 2.63353 R25 2.26977 0.00246 0.00000 0.00057 0.00057 2.27033 A1 2.07026 0.00240 0.00000 -0.00413 -0.00395 2.06631 A2 2.10164 -0.00203 0.00000 -0.00026 -0.00043 2.10121 A3 2.08871 -0.00033 0.00000 0.00071 0.00055 2.08925 A4 2.10266 -0.00036 0.00000 -0.01493 -0.01608 2.08658 A5 2.08517 0.00019 0.00000 0.00336 0.00284 2.08801 A6 1.62557 0.00032 0.00000 0.01402 0.01449 1.64007 A7 2.04200 -0.00004 0.00000 -0.00699 -0.00703 2.03496 A8 1.66627 0.00060 0.00000 0.05279 0.05256 1.71882 A9 1.72726 -0.00031 0.00000 -0.01370 -0.01333 1.71393 A10 2.06197 -0.00048 0.00000 0.01960 0.01846 2.08044 A11 2.09095 0.00041 0.00000 -0.00193 -0.00274 2.08821 A12 1.68432 -0.00072 0.00000 -0.02070 -0.02014 1.66418 A13 2.00282 0.00014 0.00000 0.01350 0.01342 2.01624 A14 1.79164 0.00107 0.00000 -0.04679 -0.04719 1.74445 A15 1.71294 -0.00045 0.00000 0.00761 0.00811 1.72106 A16 2.06243 -0.00006 0.00000 0.00509 0.00551 2.06794 A17 2.10123 -0.00128 0.00000 -0.00424 -0.00450 2.09673 A18 2.08671 0.00138 0.00000 0.00207 0.00185 2.08856 A19 1.92891 -0.00037 0.00000 0.00427 0.00446 1.93337 A20 1.86958 -0.00055 0.00000 -0.00957 -0.00950 1.86008 A21 1.95707 0.00109 0.00000 0.00699 0.00660 1.96367 A22 1.83877 0.00029 0.00000 0.00282 0.00276 1.84153 A23 1.95595 -0.00005 0.00000 -0.00254 -0.00270 1.95325 A24 1.90760 -0.00050 0.00000 -0.00277 -0.00240 1.90520 A25 1.98869 -0.00264 0.00000 -0.00907 -0.00961 1.97909 A26 1.93341 0.00087 0.00000 -0.00321 -0.00308 1.93033 A27 1.84826 0.00069 0.00000 0.01070 0.01093 1.85919 A28 1.94220 0.00117 0.00000 0.00389 0.00384 1.94604 A29 1.89999 0.00066 0.00000 0.00266 0.00302 1.90301 A30 1.84266 -0.00064 0.00000 -0.00414 -0.00422 1.83843 A31 1.65710 0.00018 0.00000 -0.04043 -0.04006 1.61704 A32 1.91258 -0.00064 0.00000 -0.03710 -0.03825 1.87433 A33 1.70048 0.00066 0.00000 0.01276 0.01374 1.71422 A34 2.18913 -0.00070 0.00000 0.01586 0.01433 2.20346 A35 2.05633 0.00032 0.00000 0.01814 0.01744 2.07377 A36 1.86111 0.00036 0.00000 0.01015 0.00957 1.87068 A37 1.81444 -0.00050 0.00000 0.04560 0.04456 1.85900 A38 1.51344 0.00009 0.00000 0.04674 0.04713 1.56057 A39 1.77143 0.00046 0.00000 -0.02520 -0.02466 1.74677 A40 2.21763 -0.00004 0.00000 -0.00554 -0.00793 2.20970 A41 1.87941 0.00073 0.00000 -0.00697 -0.00722 1.87219 A42 2.10977 -0.00075 0.00000 -0.01810 -0.01854 2.09123 A43 1.88534 -0.00043 0.00000 0.00172 0.00151 1.88685 A44 2.29052 -0.00033 0.00000 -0.00935 -0.00924 2.28128 A45 2.10724 0.00076 0.00000 0.00764 0.00775 2.11498 A46 1.88753 -0.00073 0.00000 -0.00125 -0.00126 1.88627 A47 2.26535 0.00005 0.00000 0.00843 0.00839 2.27374 A48 2.12934 0.00069 0.00000 -0.00654 -0.00660 2.12274 A49 1.90234 0.00005 0.00000 -0.00094 -0.00116 1.90118 D1 -0.57402 -0.00034 0.00000 -0.03252 -0.03226 -0.60628 D2 2.92293 0.00035 0.00000 0.02848 0.02865 2.95158 D3 1.14031 0.00050 0.00000 0.03553 0.03506 1.17536 D4 2.79499 -0.00051 0.00000 -0.01439 -0.01412 2.78087 D5 0.00875 0.00019 0.00000 0.04661 0.04679 0.05554 D6 -1.77387 0.00033 0.00000 0.05366 0.05320 -1.72067 D7 -0.05693 0.00032 0.00000 0.02431 0.02432 -0.03261 D8 -2.92500 -0.00007 0.00000 0.01205 0.01211 -2.91289 D9 2.85897 0.00026 0.00000 0.00620 0.00618 2.86515 D10 -0.00910 -0.00014 0.00000 -0.00607 -0.00603 -0.01513 D11 2.74583 0.00034 0.00000 0.06189 0.06169 2.80752 D12 -1.54291 0.00020 0.00000 0.06213 0.06196 -1.48095 D13 0.54983 -0.00012 0.00000 0.05665 0.05673 0.60656 D14 -0.74262 -0.00029 0.00000 0.00445 0.00460 -0.73802 D15 1.25182 -0.00043 0.00000 0.00468 0.00488 1.25670 D16 -2.93863 -0.00076 0.00000 -0.00079 -0.00035 -2.93898 D17 1.05458 -0.00033 0.00000 0.01605 0.01639 1.07097 D18 3.04903 -0.00048 0.00000 0.01629 0.01667 3.06570 D19 -1.14142 -0.00080 0.00000 0.01082 0.01144 -1.12999 D20 -0.91959 0.00045 0.00000 -0.05613 -0.05773 -0.97732 D21 1.30444 0.00038 0.00000 -0.04392 -0.04353 1.26091 D22 -2.86933 -0.00034 0.00000 -0.05433 -0.05477 -2.92410 D23 1.19277 0.00020 0.00000 -0.06279 -0.06386 1.12892 D24 -2.86639 0.00013 0.00000 -0.05058 -0.04965 -2.91604 D25 -0.75698 -0.00059 0.00000 -0.06099 -0.06089 -0.81787 D26 -3.02263 0.00024 0.00000 -0.06044 -0.06156 -3.08419 D27 -0.79860 0.00016 0.00000 -0.04824 -0.04736 -0.84596 D28 1.31081 -0.00056 0.00000 -0.05864 -0.05860 1.25221 D29 0.66280 0.00023 0.00000 -0.02975 -0.03004 0.63276 D30 -2.74998 0.00019 0.00000 -0.01862 -0.01891 -2.76889 D31 -3.02675 0.00041 0.00000 0.03596 0.03577 -2.99098 D32 -0.15635 0.00038 0.00000 0.04709 0.04690 -0.10944 D33 -1.22426 -0.00045 0.00000 0.03171 0.03236 -1.19190 D34 1.64614 -0.00049 0.00000 0.04285 0.04349 1.68963 D35 -0.62562 0.00062 0.00000 0.05691 0.05693 -0.56868 D36 -2.83141 0.00042 0.00000 0.06156 0.06186 -2.76955 D37 1.46216 0.00038 0.00000 0.06215 0.06239 1.52455 D38 3.03701 0.00035 0.00000 -0.00067 -0.00119 3.03582 D39 0.83121 0.00014 0.00000 0.00397 0.00374 0.83495 D40 -1.15839 0.00010 0.00000 0.00456 0.00427 -1.15413 D41 1.19967 0.00024 0.00000 0.01090 0.01044 1.21011 D42 -1.00613 0.00003 0.00000 0.01554 0.01537 -0.99076 D43 -2.99574 -0.00001 0.00000 0.01614 0.01589 -2.97985 D44 -1.14939 -0.00065 0.00000 -0.04824 -0.04823 -1.19763 D45 1.12680 -0.00162 0.00000 -0.06748 -0.06592 1.06088 D46 3.05815 -0.00111 0.00000 -0.06102 -0.06034 2.99781 D47 3.02533 -0.00019 0.00000 -0.04971 -0.05031 2.97502 D48 -0.98166 -0.00116 0.00000 -0.06895 -0.06799 -1.04965 D49 0.94969 -0.00066 0.00000 -0.06249 -0.06242 0.88727 D50 0.97019 -0.00049 0.00000 -0.05347 -0.05409 0.91609 D51 -3.03680 -0.00146 0.00000 -0.07270 -0.07178 -3.10858 D52 -1.10546 -0.00096 0.00000 -0.06624 -0.06620 -1.17166 D53 0.03574 0.00016 0.00000 -0.06750 -0.06738 -0.03164 D54 2.23694 0.00020 0.00000 -0.07593 -0.07607 2.16087 D55 -2.02255 0.00049 0.00000 -0.07715 -0.07719 -2.09974 D56 -2.14543 -0.00015 0.00000 -0.07666 -0.07640 -2.22183 D57 0.05577 -0.00011 0.00000 -0.08509 -0.08509 -0.02932 D58 2.07947 0.00017 0.00000 -0.08631 -0.08621 1.99326 D59 2.10616 -0.00017 0.00000 -0.07689 -0.07671 2.02946 D60 -1.97583 -0.00013 0.00000 -0.08532 -0.08539 -2.06122 D61 0.04787 0.00016 0.00000 -0.08654 -0.08652 -0.03864 D62 -0.10930 -0.00016 0.00000 0.06372 0.06405 -0.04525 D63 -1.79406 0.00013 0.00000 -0.03102 -0.03043 -1.82449 D64 1.76073 0.00041 0.00000 0.05198 0.05213 1.81286 D65 1.83551 -0.00096 0.00000 -0.01568 -0.01603 1.81947 D66 0.15075 -0.00067 0.00000 -0.11042 -0.11051 0.04023 D67 -2.57765 -0.00039 0.00000 -0.02741 -0.02795 -2.60560 D68 -1.93229 -0.00081 0.00000 0.05958 0.05983 -1.87246 D69 2.66614 -0.00052 0.00000 -0.03516 -0.03465 2.63148 D70 -0.06226 -0.00024 0.00000 0.04785 0.04791 -0.01436 D71 -1.85458 0.00040 0.00000 -0.00459 -0.00387 -1.85846 D72 1.23963 0.00077 0.00000 0.01084 0.01153 1.25116 D73 2.68992 -0.00024 0.00000 0.03086 0.03086 2.72078 D74 -0.49905 0.00013 0.00000 0.04628 0.04626 -0.45279 D75 0.11872 0.00005 0.00000 -0.03699 -0.03731 0.08141 D76 -3.07025 0.00042 0.00000 -0.02157 -0.02191 -3.09215 D77 1.88672 0.00007 0.00000 -0.00646 -0.00724 1.87948 D78 -1.23985 -0.00014 0.00000 -0.00777 -0.00842 -1.24826 D79 -0.01321 0.00020 0.00000 -0.04405 -0.04380 -0.05700 D80 -3.13978 -0.00002 0.00000 -0.04536 -0.04497 3.09844 D81 -2.77218 0.00029 0.00000 0.02947 0.02933 -2.74285 D82 0.38443 0.00008 0.00000 0.02816 0.02816 0.41259 D83 0.08991 -0.00017 0.00000 0.01982 0.01963 0.10955 D84 -3.06482 0.00001 0.00000 0.02079 0.02051 -3.04432 D85 -0.12824 0.00006 0.00000 0.00980 0.00999 -0.11826 D86 3.05627 -0.00026 0.00000 -0.00465 -0.00428 3.05198 Item Value Threshold Converged? Maximum Force 0.013130 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.197261 0.001800 NO RMS Displacement 0.049143 0.001200 NO Predicted change in Energy=-1.055088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763400 -2.332093 0.721023 2 6 0 0.484449 -1.996928 -0.612591 3 6 0 -0.872409 -0.690882 1.373848 4 6 0 0.052108 -1.675815 1.736492 5 1 0 1.655237 -2.902738 0.969964 6 1 0 0.383102 -1.749083 2.770010 7 6 0 -0.930148 -1.637361 -1.011509 8 1 0 -0.938734 -1.087765 -1.957028 9 1 0 -1.447815 -2.583824 -1.217221 10 6 0 -1.689778 -0.873310 0.111225 11 1 0 -2.068357 0.088750 -0.244287 12 1 0 -2.580339 -1.448338 0.396183 13 1 0 -1.330116 -0.073287 2.143223 14 1 0 1.137467 -2.354854 -1.404721 15 6 0 0.662183 0.774974 0.634565 16 1 0 1.045889 0.951547 1.629304 17 6 0 1.348355 0.165389 -0.419998 18 1 0 2.345259 -0.247858 -0.386019 19 6 0 0.841874 0.758686 -1.673541 20 6 0 -0.263003 1.767958 0.039017 21 8 0 -0.186175 1.653204 -1.347729 22 8 0 -1.009171 2.548155 0.566186 23 8 0 1.165745 0.572066 -2.816394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403095 0.000000 3 C 2.407410 2.737291 0.000000 4 C 1.402788 2.410026 1.398691 0.000000 5 H 1.087649 2.166960 3.382961 2.159382 0.000000 6 H 2.163995 3.393182 2.155311 1.087697 2.487854 7 C 2.520402 1.513113 2.566922 2.918530 3.494514 8 H 3.408456 2.158597 3.355094 3.869065 4.311623 9 H 2.951208 2.108001 3.260056 3.434919 3.809779 10 C 2.918558 2.552194 1.515120 2.513896 4.005638 11 H 3.848526 3.317005 2.157888 3.396108 4.928343 12 H 3.473777 3.272843 2.108694 2.962760 4.514931 13 H 3.392295 3.819365 1.087592 2.155010 4.277227 14 H 2.158526 1.087205 3.811674 3.392097 2.491464 15 C 3.109917 3.044737 2.247276 2.755504 3.824162 16 H 3.418635 3.746306 2.538247 2.811071 3.957468 17 C 2.807404 2.336458 2.980416 3.117810 3.382244 18 H 2.841101 2.563823 3.694157 3.435500 3.059936 19 C 3.910628 2.974353 3.785049 4.263667 4.588650 20 C 4.281244 3.893281 2.863397 3.852310 5.134365 21 O 4.589556 3.783336 3.656862 4.544400 5.433149 22 O 5.194497 4.927291 3.341015 4.509751 6.080653 23 O 4.594491 3.452628 4.827758 5.198263 5.162400 6 7 8 9 10 6 H 0.000000 7 C 4.004622 0.000000 8 H 4.952725 1.093680 0.000000 9 H 4.466213 1.098220 1.744898 0.000000 10 C 3.483238 1.556067 2.210821 2.179260 0.000000 11 H 4.298054 2.205360 2.365104 2.911070 1.093284 12 H 3.808869 2.177259 2.891795 2.274865 1.097705 13 H 2.477150 3.543817 4.241982 4.196336 2.213235 14 H 4.285371 2.223611 2.494227 2.602166 3.533608 15 C 3.317963 3.326325 3.570587 4.377525 2.919323 16 H 3.005645 4.192978 4.578133 5.178814 3.621952 17 C 3.843575 2.965024 3.027149 4.001537 3.254435 18 H 4.008024 3.612513 3.736057 4.531560 4.113388 19 C 5.122941 3.052768 2.580758 4.077165 3.501152 20 C 4.499484 3.625587 3.549079 4.681871 3.002864 21 O 5.371724 3.390333 2.906975 4.422802 3.282170 22 O 5.026084 4.473692 4.426228 5.450703 3.518045 23 O 6.099851 3.540049 2.814673 4.398601 4.337520 11 12 13 14 15 11 H 0.000000 12 H 1.742116 0.000000 13 H 2.504288 2.550681 0.000000 14 H 4.194653 4.229315 4.886965 0.000000 15 C 2.949429 3.938768 2.639101 3.765688 0.000000 16 H 3.735410 4.519907 2.638142 4.488428 1.080701 17 C 3.422085 4.324916 3.715007 2.713996 1.398045 18 H 4.428701 5.129766 4.464966 2.633618 2.218224 19 C 3.310744 4.567959 4.469609 3.139071 2.315147 20 C 2.481794 3.980222 2.992757 4.587294 1.482115 21 O 2.684717 4.288684 4.059079 4.221351 2.328194 22 O 2.797751 4.297607 3.076038 5.703686 2.437678 23 O 4.160378 5.332526 5.589598 3.249689 3.493403 16 17 18 19 20 16 H 0.000000 17 C 2.215665 0.000000 18 H 2.681131 1.079697 0.000000 19 C 3.314755 1.476446 2.220588 0.000000 20 C 2.215567 2.318490 3.323733 2.274255 0.000000 21 O 3.297428 2.330035 3.308638 1.401143 1.393605 22 O 2.811165 3.494004 4.469517 3.412469 1.201409 23 O 4.463475 2.437508 2.823163 1.202428 3.409523 21 22 23 21 O 0.000000 22 O 2.267451 0.000000 23 O 2.270138 4.480741 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 2.376210 -0.590504 -0.730248 2 6 0 1.498569 -1.343249 0.064608 3 6 0 1.317399 1.386882 0.144101 4 6 0 2.294935 0.808727 -0.672292 5 1 0 2.935747 -1.065091 -1.533160 6 1 0 2.801071 1.416489 -1.418976 7 6 0 1.095487 -0.824886 1.427815 8 1 0 0.182328 -1.316373 1.775259 9 1 0 1.882040 -1.138226 2.127272 10 6 0 0.969534 0.725694 1.462208 11 1 0 -0.021559 1.039794 1.800361 12 1 0 1.670383 1.125384 2.206529 13 1 0 1.143019 2.459389 0.097432 14 1 0 1.418022 -2.416174 -0.091467 15 6 0 -0.424926 0.708214 -1.102480 16 1 0 -0.162438 1.366919 -1.918030 17 6 0 -0.401084 -0.689390 -1.128214 18 1 0 -0.085353 -1.312898 -1.951195 19 6 0 -1.457415 -1.162709 -0.211684 20 6 0 -1.514007 1.110638 -0.181275 21 8 0 -2.038670 -0.043121 0.398124 22 8 0 -1.922274 2.202749 0.108547 23 8 0 -1.825489 -2.276592 0.052171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964899 0.8570390 0.6608563 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1014295539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.018135 -0.000059 0.017035 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678956059 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003409575 0.003065606 -0.008646317 2 6 0.003328426 -0.000554064 0.009397252 3 6 0.002132128 -0.003373399 0.000368912 4 6 -0.002302873 0.002844921 -0.001083452 5 1 -0.000149753 -0.000171823 -0.000554027 6 1 0.000553035 -0.000586641 -0.000261371 7 6 0.001541639 -0.000812871 0.000844303 8 1 0.000289408 0.000369375 0.000165872 9 1 0.000146481 -0.000095663 -0.000257024 10 6 -0.001753185 0.000751758 -0.000200291 11 1 -0.000572072 -0.000248067 0.000061414 12 1 0.000065029 0.000120834 0.000363511 13 1 0.000733357 0.000170823 0.000190458 14 1 -0.000210243 -0.000574120 0.000072802 15 6 -0.000986280 -0.000002214 0.001063784 16 1 -0.000039353 -0.000439040 0.000001291 17 6 -0.000162425 -0.001207774 -0.000254794 18 1 0.000181372 0.000514027 -0.000340979 19 6 0.001379331 -0.000628869 -0.001022936 20 6 0.000674794 -0.000366694 0.000527882 21 8 -0.000867541 0.000316408 -0.001359127 22 8 -0.000685931 0.001342485 0.000972956 23 8 0.000114231 -0.000434998 -0.000050119 ------------------------------------------------------------------- Cartesian Forces: Max 0.009397252 RMS 0.001907590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009759271 RMS 0.000951301 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 12 15 16 17 18 19 20 21 22 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 --- -0.04002 -0.00371 0.00267 0.00590 0.00934 Eigenvalues --- 0.01273 0.01369 0.01411 0.01599 0.02095 Eigenvalues --- 0.02370 0.02700 0.02807 0.03031 0.03225 Eigenvalues --- 0.03702 0.04004 0.04182 0.04318 0.04552 Eigenvalues --- 0.04602 0.04987 0.05051 0.05102 0.06467 Eigenvalues --- 0.07487 0.07828 0.08155 0.08583 0.08742 Eigenvalues --- 0.09772 0.10342 0.10688 0.10970 0.11624 Eigenvalues --- 0.12543 0.14747 0.16741 0.18192 0.20620 Eigenvalues --- 0.22919 0.23897 0.25784 0.28912 0.30398 Eigenvalues --- 0.32386 0.34765 0.37801 0.38505 0.38698 Eigenvalues --- 0.38826 0.39205 0.39414 0.39479 0.39570 Eigenvalues --- 0.39748 0.39911 0.39945 0.40814 0.42591 Eigenvalues --- 0.54296 0.61249 0.63374 Eigenvectors required to have negative eigenvalues: R10 R6 D1 D13 D29 1 0.60525 0.53682 0.14570 -0.14208 -0.14084 D35 D30 R7 D67 D69 1 0.13272 -0.13186 -0.12251 -0.12191 0.12041 RFO step: Lambda0=6.368884149D-07 Lambda=-4.09643472D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09145985 RMS(Int)= 0.00323182 Iteration 2 RMS(Cart)= 0.00412915 RMS(Int)= 0.00077105 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00077103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00976 0.00000 -0.05865 -0.05838 2.59309 R2 2.65089 -0.00007 0.00000 0.00290 0.00338 2.65426 R3 2.05536 -0.00016 0.00000 0.00024 0.00024 2.05560 R4 2.85937 -0.00085 0.00000 0.00131 0.00145 2.86082 R5 2.05452 0.00001 0.00000 0.00070 0.00070 2.05522 R6 4.41527 -0.00110 0.00000 -0.04849 -0.04856 4.36670 R7 2.64314 -0.00355 0.00000 -0.02144 -0.02125 2.62189 R8 2.86316 0.00000 0.00000 0.00043 0.00059 2.86375 R9 2.05525 -0.00008 0.00000 -0.00038 -0.00038 2.05487 R10 4.24674 -0.00014 0.00000 0.02638 0.02594 4.27268 R11 2.05545 -0.00004 0.00000 -0.00017 -0.00017 2.05528 R12 2.06676 0.00004 0.00000 -0.00074 -0.00074 2.06602 R13 2.07534 0.00006 0.00000 -0.00027 -0.00027 2.07507 R14 2.94054 0.00046 0.00000 0.00482 0.00521 2.94575 R15 2.06601 -0.00004 0.00000 0.00058 0.00058 2.06659 R16 2.07436 -0.00002 0.00000 0.00015 0.00015 2.07451 R17 2.04223 -0.00008 0.00000 -0.00034 -0.00034 2.04189 R18 2.64192 0.00043 0.00000 -0.00030 -0.00079 2.64113 R19 2.80079 0.00040 0.00000 -0.00143 -0.00130 2.79949 R20 2.04033 -0.00004 0.00000 0.00024 0.00024 2.04057 R21 2.79008 0.00010 0.00000 -0.00397 -0.00388 2.78620 R22 2.64778 0.00147 0.00000 0.01329 0.01298 2.66075 R23 2.27226 0.00015 0.00000 -0.00053 -0.00053 2.27173 R24 2.63353 0.00208 0.00000 0.03130 0.03101 2.66454 R25 2.27033 0.00172 0.00000 0.00373 0.00373 2.27407 A1 2.06631 0.00168 0.00000 0.01018 0.00940 2.07571 A2 2.10121 -0.00138 0.00000 -0.01214 -0.01181 2.08940 A3 2.08925 -0.00026 0.00000 -0.00066 -0.00041 2.08884 A4 2.08658 -0.00034 0.00000 0.00778 0.00710 2.09368 A5 2.08801 0.00013 0.00000 0.00253 0.00267 2.09068 A6 1.64007 0.00039 0.00000 -0.00147 -0.00153 1.63854 A7 2.03496 0.00000 0.00000 -0.00996 -0.00927 2.02569 A8 1.71882 0.00039 0.00000 0.00321 0.00225 1.72107 A9 1.71393 -0.00026 0.00000 -0.00220 -0.00157 1.71236 A10 2.08044 -0.00031 0.00000 -0.00940 -0.01019 2.07024 A11 2.08821 0.00038 0.00000 -0.00033 -0.00009 2.08812 A12 1.66418 -0.00059 0.00000 0.00717 0.00689 1.67108 A13 2.01624 -0.00002 0.00000 0.00851 0.00917 2.02541 A14 1.74445 0.00078 0.00000 0.00453 0.00394 1.74839 A15 1.72106 -0.00028 0.00000 -0.00946 -0.00878 1.71228 A16 2.06794 -0.00010 0.00000 -0.00228 -0.00310 2.06483 A17 2.09673 -0.00085 0.00000 -0.01640 -0.01619 2.08054 A18 2.08856 0.00096 0.00000 0.01737 0.01783 2.10638 A19 1.93337 -0.00024 0.00000 -0.00081 -0.00004 1.93333 A20 1.86008 -0.00044 0.00000 -0.00073 0.00017 1.86025 A21 1.96367 0.00075 0.00000 0.01105 0.00839 1.97206 A22 1.84153 0.00019 0.00000 -0.00347 -0.00389 1.83764 A23 1.95325 -0.00015 0.00000 -0.00375 -0.00280 1.95045 A24 1.90520 -0.00016 0.00000 -0.00319 -0.00262 1.90258 A25 1.97909 -0.00185 0.00000 -0.01807 -0.02068 1.95841 A26 1.93033 0.00070 0.00000 0.01281 0.01387 1.94420 A27 1.85919 0.00032 0.00000 -0.00869 -0.00811 1.85108 A28 1.94604 0.00072 0.00000 0.00709 0.00803 1.95407 A29 1.90301 0.00062 0.00000 0.00588 0.00630 1.90932 A30 1.83843 -0.00043 0.00000 0.00160 0.00121 1.83964 A31 1.61704 0.00012 0.00000 -0.02510 -0.02379 1.59325 A32 1.87433 -0.00011 0.00000 0.01024 0.00703 1.88136 A33 1.71422 0.00028 0.00000 0.04229 0.04335 1.75757 A34 2.20346 -0.00054 0.00000 -0.00892 -0.00840 2.19506 A35 2.07377 0.00021 0.00000 0.00126 0.00085 2.07462 A36 1.87068 0.00020 0.00000 -0.00356 -0.00366 1.86702 A37 1.85900 -0.00057 0.00000 -0.00815 -0.01097 1.84803 A38 1.56057 0.00011 0.00000 0.03423 0.03539 1.59596 A39 1.74677 0.00030 0.00000 -0.04315 -0.04185 1.70492 A40 2.20970 -0.00014 0.00000 -0.00215 -0.00170 2.20801 A41 1.87219 0.00063 0.00000 0.01424 0.01408 1.88627 A42 2.09123 -0.00043 0.00000 -0.00748 -0.00763 2.08360 A43 1.88685 -0.00037 0.00000 -0.00625 -0.00629 1.88055 A44 2.28128 -0.00022 0.00000 -0.00139 -0.00139 2.27988 A45 2.11498 0.00058 0.00000 0.00750 0.00746 2.12244 A46 1.88627 -0.00041 0.00000 -0.00058 -0.00056 1.88571 A47 2.27374 -0.00006 0.00000 -0.00258 -0.00259 2.27115 A48 2.12274 0.00048 0.00000 0.00334 0.00330 2.12604 A49 1.90118 -0.00006 0.00000 -0.00666 -0.00683 1.89435 D1 -0.60628 -0.00037 0.00000 -0.00190 -0.00195 -0.60823 D2 2.95158 0.00021 0.00000 -0.00050 -0.00111 2.95047 D3 1.17536 0.00025 0.00000 0.00246 0.00113 1.17649 D4 2.78087 -0.00049 0.00000 0.01007 0.01061 2.79148 D5 0.05554 0.00009 0.00000 0.01147 0.01145 0.06699 D6 -1.72067 0.00014 0.00000 0.01443 0.01369 -1.70698 D7 -0.03261 0.00030 0.00000 0.04414 0.04441 0.01179 D8 -2.91289 0.00011 0.00000 0.04709 0.04781 -2.86508 D9 2.86515 0.00025 0.00000 0.03058 0.03020 2.89535 D10 -0.01513 0.00006 0.00000 0.03352 0.03360 0.01847 D11 2.80752 0.00027 0.00000 -0.08675 -0.08742 2.72010 D12 -1.48095 0.00013 0.00000 -0.09165 -0.09193 -1.57288 D13 0.60656 0.00008 0.00000 -0.08964 -0.09017 0.51639 D14 -0.73802 -0.00026 0.00000 -0.08535 -0.08562 -0.82363 D15 1.25670 -0.00039 0.00000 -0.09025 -0.09013 1.16657 D16 -2.93898 -0.00044 0.00000 -0.08825 -0.08837 -3.02734 D17 1.07097 -0.00034 0.00000 -0.08886 -0.08874 0.98224 D18 3.06570 -0.00048 0.00000 -0.09376 -0.09325 2.97244 D19 -1.12999 -0.00053 0.00000 -0.09176 -0.09149 -1.22147 D20 -0.97732 0.00049 0.00000 -0.10252 -0.10254 -1.07985 D21 1.26091 0.00025 0.00000 -0.09397 -0.09364 1.16727 D22 -2.92410 -0.00013 0.00000 -0.09871 -0.09901 -3.02311 D23 1.12892 0.00029 0.00000 -0.09431 -0.09521 1.03370 D24 -2.91604 0.00005 0.00000 -0.08576 -0.08632 -3.00236 D25 -0.81787 -0.00034 0.00000 -0.09050 -0.09168 -0.90955 D26 -3.08419 0.00032 0.00000 -0.10444 -0.10470 3.09430 D27 -0.84596 0.00008 0.00000 -0.09589 -0.09580 -0.94176 D28 1.25221 -0.00031 0.00000 -0.10063 -0.10117 1.15104 D29 0.63276 0.00028 0.00000 0.00992 0.01026 0.64302 D30 -2.76889 0.00019 0.00000 0.00182 0.00154 -2.76736 D31 -2.99098 0.00038 0.00000 0.00941 0.01019 -2.98079 D32 -0.10944 0.00030 0.00000 0.00131 0.00147 -0.10798 D33 -1.19190 -0.00021 0.00000 0.00258 0.00405 -1.18786 D34 1.68963 -0.00030 0.00000 -0.00552 -0.00468 1.68495 D35 -0.56868 0.00028 0.00000 -0.09681 -0.09629 -0.66498 D36 -2.76955 0.00018 0.00000 -0.10257 -0.10196 -2.87151 D37 1.52455 0.00017 0.00000 -0.10603 -0.10573 1.41882 D38 3.03582 0.00007 0.00000 -0.09420 -0.09398 2.94184 D39 0.83495 -0.00003 0.00000 -0.09997 -0.09964 0.73531 D40 -1.15413 -0.00004 0.00000 -0.10343 -0.10342 -1.25754 D41 1.21011 -0.00003 0.00000 -0.08836 -0.08884 1.12127 D42 -0.99076 -0.00013 0.00000 -0.09413 -0.09450 -1.08526 D43 -2.97985 -0.00014 0.00000 -0.09759 -0.09827 -3.07812 D44 -1.19763 -0.00037 0.00000 -0.09559 -0.09586 -1.29349 D45 1.06088 -0.00094 0.00000 -0.11324 -0.11327 0.94761 D46 2.99781 -0.00065 0.00000 -0.09776 -0.09754 2.90027 D47 2.97502 -0.00006 0.00000 -0.08867 -0.08795 2.88707 D48 -1.04965 -0.00064 0.00000 -0.10632 -0.10536 -1.15501 D49 0.88727 -0.00034 0.00000 -0.09084 -0.08963 0.79764 D50 0.91609 -0.00017 0.00000 -0.09615 -0.09614 0.81995 D51 -3.10858 -0.00074 0.00000 -0.11380 -0.11355 3.06105 D52 -1.17166 -0.00045 0.00000 -0.09833 -0.09782 -1.26948 D53 -0.03164 0.00013 0.00000 0.12974 0.12943 0.09779 D54 2.16087 0.00020 0.00000 0.13842 0.13811 2.29898 D55 -2.09974 0.00046 0.00000 0.14801 0.14816 -1.95158 D56 -2.22183 -0.00002 0.00000 0.12509 0.12508 -2.09675 D57 -0.02932 0.00005 0.00000 0.13377 0.13376 0.10444 D58 1.99326 0.00032 0.00000 0.14336 0.14381 2.13707 D59 2.02946 -0.00006 0.00000 0.13353 0.13309 2.16254 D60 -2.06122 0.00001 0.00000 0.14222 0.14177 -1.91945 D61 -0.03864 0.00027 0.00000 0.15180 0.15181 0.11317 D62 -0.04525 -0.00034 0.00000 0.11652 0.11647 0.07122 D63 -1.82449 0.00005 0.00000 0.07875 0.07926 -1.74522 D64 1.81286 0.00001 0.00000 0.07049 0.07062 1.88348 D65 1.81947 -0.00057 0.00000 0.08639 0.08583 1.90531 D66 0.04023 -0.00018 0.00000 0.04862 0.04863 0.08886 D67 -2.60560 -0.00021 0.00000 0.04036 0.03998 -2.56562 D68 -1.87246 -0.00069 0.00000 0.06639 0.06626 -1.80621 D69 2.63148 -0.00030 0.00000 0.02862 0.02905 2.66053 D70 -0.01436 -0.00034 0.00000 0.02036 0.02041 0.00605 D71 -1.85846 0.00028 0.00000 -0.02911 -0.02673 -1.88518 D72 1.25116 0.00030 0.00000 -0.02236 -0.02043 1.23073 D73 2.72078 -0.00008 0.00000 -0.02451 -0.02421 2.69657 D74 -0.45279 -0.00006 0.00000 -0.01775 -0.01791 -0.47070 D75 0.08141 0.00032 0.00000 -0.00263 -0.00293 0.07848 D76 -3.09215 0.00034 0.00000 0.00413 0.00337 -3.08879 D77 1.87948 -0.00008 0.00000 -0.05369 -0.05608 1.82340 D78 -1.24826 -0.00005 0.00000 -0.04079 -0.04285 -1.29111 D79 -0.05700 0.00022 0.00000 -0.03190 -0.03153 -0.08853 D80 3.09844 0.00026 0.00000 -0.01900 -0.01830 3.08014 D81 -2.74285 0.00012 0.00000 -0.04071 -0.04084 -2.78369 D82 0.41259 0.00015 0.00000 -0.02781 -0.02761 0.38499 D83 0.10955 -0.00004 0.00000 0.02958 0.02865 0.13819 D84 -3.04432 -0.00008 0.00000 0.01808 0.01678 -3.02753 D85 -0.11826 -0.00017 0.00000 -0.01745 -0.01672 -0.13497 D86 3.05198 -0.00018 0.00000 -0.02338 -0.02226 3.02972 Item Value Threshold Converged? Maximum Force 0.009759 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.384888 0.001800 NO RMS Displacement 0.091483 0.001200 NO Predicted change in Energy=-2.271641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743429 -2.323202 0.670538 2 6 0 0.456544 -1.950230 -0.618465 3 6 0 -0.866088 -0.712201 1.418945 4 6 0 0.072660 -1.686151 1.727451 5 1 0 1.633878 -2.913388 0.875564 6 1 0 0.465164 -1.778588 2.737543 7 6 0 -0.953199 -1.544111 -0.991991 8 1 0 -0.949415 -0.894342 -1.871232 9 1 0 -1.469053 -2.459582 -1.310711 10 6 0 -1.737598 -0.906133 0.194448 11 1 0 -2.231126 0.025667 -0.095583 12 1 0 -2.546837 -1.581387 0.501520 13 1 0 -1.287893 -0.101055 2.213301 14 1 0 1.085505 -2.298687 -1.434433 15 6 0 0.621359 0.789833 0.616739 16 1 0 0.963828 1.020493 1.615256 17 6 0 1.371828 0.157937 -0.378682 18 1 0 2.363647 -0.255174 -0.270718 19 6 0 0.953650 0.703936 -1.682848 20 6 0 -0.287862 1.740254 -0.064907 21 8 0 -0.128983 1.575154 -1.456181 22 8 0 -1.073836 2.527000 0.394885 23 8 0 1.369419 0.490548 -2.790440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372203 0.000000 3 C 2.397078 2.726373 0.000000 4 C 1.404574 2.391741 1.387445 0.000000 5 H 1.087775 2.132114 3.374955 2.160838 0.000000 6 H 2.155584 3.360405 2.155948 1.087607 2.473991 7 C 2.499907 1.513879 2.551916 2.909970 3.472125 8 H 3.371641 2.158946 3.296269 3.823888 4.277247 9 H 2.973049 2.108688 3.296654 3.493637 3.822815 10 C 2.896591 2.562269 1.515431 2.497110 3.982441 11 H 3.866795 3.376558 2.168311 3.400177 4.951710 12 H 3.377086 3.226563 2.102873 2.894072 4.403694 13 H 3.382946 3.805444 1.087391 2.144688 4.270305 14 H 2.132726 1.087575 3.803606 3.376176 2.452480 15 C 3.115892 3.010122 2.261004 2.768619 3.847860 16 H 3.481575 3.751272 2.527718 2.851788 4.058514 17 C 2.766189 2.310759 2.999478 3.086145 3.327888 18 H 2.790665 2.575109 3.673557 3.359909 2.985402 19 C 3.840076 2.902520 3.864972 4.256618 4.482545 20 C 4.256303 3.805291 2.924157 3.883655 5.121909 21 O 4.525618 3.670550 3.747221 4.562048 5.356465 22 O 5.186800 4.838855 3.403569 4.565175 6.095948 23 O 4.504156 3.392376 4.915589 5.179859 5.009621 6 7 8 9 10 6 H 0.000000 7 C 3.997018 0.000000 8 H 4.901401 1.093289 0.000000 9 H 4.537984 1.098077 1.741891 0.000000 10 C 3.475725 1.558824 2.210975 2.179638 0.000000 11 H 4.307194 2.213785 2.375317 2.869452 1.093591 12 H 3.756440 2.184409 2.941725 2.284080 1.097784 13 H 2.482369 3.531051 4.174600 4.244304 2.219493 14 H 4.249789 2.218435 2.510752 2.562608 3.544343 15 C 3.334515 3.242613 3.390247 4.317821 2.935866 16 H 3.056640 4.129156 4.413921 5.156657 3.609472 17 C 3.779289 2.945992 2.953500 3.973750 3.336053 18 H 3.869710 3.630849 3.734509 4.542090 4.178556 19 C 5.093270 3.027717 2.492315 4.001977 3.655048 20 C 4.561033 3.476954 3.262140 4.537164 3.028591 21 O 5.402584 3.259543 2.635106 4.253944 3.386592 22 O 5.137573 4.302548 4.105648 5.285002 3.502450 23 O 6.043612 3.573348 2.853043 4.353135 4.529220 11 12 13 14 15 11 H 0.000000 12 H 1.743224 0.000000 13 H 2.497336 2.589694 0.000000 14 H 4.265581 4.178079 4.875302 0.000000 15 C 3.037766 3.958968 2.643471 3.736534 0.000000 16 H 3.758242 4.509431 2.585687 4.509143 1.080522 17 C 3.616478 4.376750 3.722844 2.689162 1.397625 18 H 4.606677 5.144711 4.419032 2.676533 2.217021 19 C 3.622466 4.716734 4.566454 3.015765 2.325058 20 C 2.591722 4.056737 3.095273 4.480489 1.481426 21 O 2.944680 4.431971 4.197362 4.059815 2.340243 22 O 2.799383 4.365770 3.202988 5.594319 2.437346 23 O 4.521315 5.519690 5.696378 3.114353 3.501147 16 17 18 19 20 16 H 0.000000 17 C 2.210488 0.000000 18 H 2.672773 1.079824 0.000000 19 C 3.313277 1.474394 2.214067 0.000000 20 C 2.215340 2.314466 3.324844 2.287584 0.000000 21 O 3.306903 2.328506 3.311891 1.408011 1.410016 22 O 2.812640 3.491724 4.472114 3.428008 1.203384 23 O 4.455952 2.434587 2.809553 1.202147 3.425913 21 22 23 21 O 0.000000 22 O 2.285870 0.000000 23 O 2.280751 4.501436 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 2.282641 -0.841029 -0.636623 2 6 0 1.343589 -1.391404 0.198966 3 6 0 1.469095 1.324238 -0.007541 4 6 0 2.350420 0.556865 -0.755477 5 1 0 2.789115 -1.468856 -1.366398 6 1 0 2.896359 0.992761 -1.589044 7 6 0 0.968361 -0.684819 1.484179 8 1 0 -0.032813 -0.979019 1.810333 9 1 0 1.648107 -1.062508 2.259467 10 6 0 1.113960 0.864457 1.392106 11 1 0 0.227145 1.381667 1.768926 12 1 0 1.939032 1.192107 2.037887 13 1 0 1.397533 2.393580 -0.191409 14 1 0 1.156057 -2.462299 0.170106 15 6 0 -0.390849 0.683881 -1.122302 16 1 0 -0.121153 1.294290 -1.972121 17 6 0 -0.440983 -0.712707 -1.102680 18 1 0 -0.146586 -1.377418 -1.901121 19 6 0 -1.520573 -1.118844 -0.184324 20 6 0 -1.444505 1.167422 -0.200010 21 8 0 -2.026508 0.045386 0.424850 22 8 0 -1.794031 2.289631 0.058081 23 8 0 -1.946927 -2.209101 0.089020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1930796 0.8622557 0.6623949 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7332706384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998913 0.034073 -0.001576 0.031777 Ang= 5.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678581827 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004590444 -0.005000035 0.013954996 2 6 -0.003950542 0.003525896 -0.014491070 3 6 -0.003988713 0.002530479 0.000918131 4 6 0.003093179 -0.001952030 0.000850502 5 1 0.000035968 -0.000054139 0.000978756 6 1 -0.000760594 0.000118854 0.000363518 7 6 -0.001754213 0.000078404 -0.001062048 8 1 -0.000411603 -0.000262419 0.000012483 9 1 0.000281532 0.000018277 -0.000121566 10 6 0.001363096 -0.000824962 -0.000207854 11 1 0.001345852 0.000597692 -0.000108307 12 1 -0.000043158 -0.000290726 -0.000384385 13 1 0.000013541 -0.000004082 0.000215751 14 1 -0.000301229 -0.000033765 -0.000265723 15 6 0.001676898 0.001067790 -0.001437211 16 1 -0.000613301 -0.000479471 0.000388941 17 6 0.001024366 -0.000411359 0.000113581 18 1 0.000242446 0.000174315 0.000084494 19 6 -0.003473165 0.002166020 0.001014434 20 6 -0.001844613 0.000183275 -0.003349245 21 8 0.001742091 0.000258462 0.004773703 22 8 0.002336429 -0.001948479 -0.002637907 23 8 -0.000604711 0.000542003 0.000396026 ------------------------------------------------------------------- Cartesian Forces: Max 0.014491070 RMS 0.002975744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015431835 RMS 0.001530440 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 10 11 15 16 18 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 --- -0.03919 -0.00347 0.00293 0.00541 0.00913 Eigenvalues --- 0.01286 0.01367 0.01406 0.01616 0.02086 Eigenvalues --- 0.02356 0.02707 0.02808 0.03029 0.03246 Eigenvalues --- 0.03686 0.04018 0.04156 0.04318 0.04523 Eigenvalues --- 0.04597 0.05006 0.05059 0.05121 0.06478 Eigenvalues --- 0.07501 0.07807 0.08225 0.08595 0.08756 Eigenvalues --- 0.09743 0.10330 0.10722 0.10981 0.11576 Eigenvalues --- 0.12729 0.14924 0.16874 0.18510 0.20717 Eigenvalues --- 0.23050 0.24114 0.25960 0.29254 0.30386 Eigenvalues --- 0.32762 0.34946 0.37988 0.38531 0.38706 Eigenvalues --- 0.38834 0.39230 0.39417 0.39500 0.39574 Eigenvalues --- 0.39755 0.39912 0.39982 0.40866 0.42892 Eigenvalues --- 0.54566 0.61299 0.63448 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 -0.61370 -0.52567 0.14453 -0.14141 0.13704 D35 D30 D67 R7 D4 1 -0.13567 0.12837 0.12792 0.12483 -0.11708 RFO step: Lambda0=4.961877796D-06 Lambda=-3.60822203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03574232 RMS(Int)= 0.00090507 Iteration 2 RMS(Cart)= 0.00118763 RMS(Int)= 0.00033866 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00033866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59309 0.01543 0.00000 0.03912 0.03931 2.63240 R2 2.65426 -0.00011 0.00000 -0.00188 -0.00162 2.65264 R3 2.05560 0.00024 0.00000 -0.00033 -0.00033 2.05527 R4 2.86082 0.00048 0.00000 -0.00545 -0.00547 2.85535 R5 2.05522 0.00004 0.00000 -0.00049 -0.00049 2.05473 R6 4.36670 0.00130 0.00000 0.20692 0.20697 4.57368 R7 2.62189 0.00397 0.00000 0.01239 0.01244 2.63433 R8 2.86375 0.00052 0.00000 0.00676 0.00668 2.87043 R9 2.05487 0.00015 0.00000 0.00031 0.00031 2.05519 R10 4.27268 0.00089 0.00000 -0.16757 -0.16770 4.10498 R11 2.05528 0.00005 0.00000 0.00037 0.00037 2.05565 R12 2.06602 -0.00017 0.00000 0.00063 0.00063 2.06665 R13 2.07507 -0.00011 0.00000 0.00050 0.00050 2.07556 R14 2.94575 -0.00014 0.00000 -0.00277 -0.00292 2.94283 R15 2.06659 -0.00007 0.00000 -0.00019 -0.00019 2.06640 R16 2.07451 0.00010 0.00000 -0.00062 -0.00062 2.07389 R17 2.04189 0.00006 0.00000 0.00133 0.00133 2.04322 R18 2.64113 -0.00005 0.00000 0.00285 0.00287 2.64400 R19 2.79949 0.00043 0.00000 0.01819 0.01826 2.81775 R20 2.04057 0.00016 0.00000 -0.00147 -0.00147 2.03910 R21 2.78620 0.00038 0.00000 -0.00867 -0.00865 2.77755 R22 2.66075 -0.00313 0.00000 -0.01651 -0.01664 2.64411 R23 2.27173 -0.00067 0.00000 0.00219 0.00219 2.27392 R24 2.66454 -0.00589 0.00000 -0.04597 -0.04608 2.61847 R25 2.27407 -0.00381 0.00000 -0.00602 -0.00602 2.26804 A1 2.07571 -0.00245 0.00000 -0.00089 -0.00066 2.07505 A2 2.08940 0.00219 0.00000 0.00564 0.00536 2.09476 A3 2.08884 0.00024 0.00000 0.00121 0.00099 2.08983 A4 2.09368 0.00002 0.00000 0.01534 0.01355 2.10723 A5 2.09068 0.00034 0.00000 0.00287 0.00254 2.09323 A6 1.63854 -0.00044 0.00000 -0.03618 -0.03570 1.60284 A7 2.02569 -0.00026 0.00000 0.00760 0.00729 2.03299 A8 1.72107 -0.00029 0.00000 -0.04348 -0.04328 1.67779 A9 1.71236 0.00049 0.00000 0.01633 0.01638 1.72874 A10 2.07024 0.00052 0.00000 -0.01440 -0.01541 2.05483 A11 2.08812 -0.00088 0.00000 -0.00515 -0.00546 2.08265 A12 1.67108 0.00085 0.00000 0.02337 0.02344 1.69452 A13 2.02541 0.00044 0.00000 -0.00565 -0.00605 2.01936 A14 1.74839 -0.00143 0.00000 0.03493 0.03519 1.78359 A15 1.71228 0.00036 0.00000 -0.00446 -0.00433 1.70795 A16 2.06483 0.00044 0.00000 0.00035 0.00053 2.06536 A17 2.08054 0.00054 0.00000 0.00420 0.00410 2.08464 A18 2.10638 -0.00091 0.00000 -0.00173 -0.00184 2.10455 A19 1.93333 0.00017 0.00000 -0.00664 -0.00652 1.92681 A20 1.86025 0.00038 0.00000 0.01032 0.01035 1.87059 A21 1.97206 -0.00077 0.00000 -0.00382 -0.00413 1.96793 A22 1.83764 -0.00025 0.00000 -0.00593 -0.00594 1.83170 A23 1.95045 0.00002 0.00000 -0.00166 -0.00178 1.94868 A24 1.90258 0.00051 0.00000 0.00861 0.00882 1.91140 A25 1.95841 0.00243 0.00000 0.00900 0.00856 1.96697 A26 1.94420 -0.00096 0.00000 -0.00437 -0.00424 1.93996 A27 1.85108 -0.00057 0.00000 -0.00451 -0.00435 1.84673 A28 1.95407 -0.00119 0.00000 -0.00852 -0.00842 1.94565 A29 1.90932 -0.00057 0.00000 0.00033 0.00051 1.90983 A30 1.83964 0.00078 0.00000 0.00834 0.00827 1.84791 A31 1.59325 -0.00097 0.00000 0.01613 0.01611 1.60936 A32 1.88136 0.00049 0.00000 0.04328 0.04291 1.92427 A33 1.75757 0.00050 0.00000 -0.00311 -0.00262 1.75495 A34 2.19506 0.00094 0.00000 -0.00406 -0.00545 2.18960 A35 2.07462 0.00013 0.00000 -0.01450 -0.01497 2.05965 A36 1.86702 -0.00100 0.00000 -0.01473 -0.01486 1.85216 A37 1.84803 0.00044 0.00000 -0.04128 -0.04142 1.80662 A38 1.59596 -0.00007 0.00000 -0.03356 -0.03335 1.56261 A39 1.70492 0.00021 0.00000 0.01019 0.01019 1.71511 A40 2.20801 0.00047 0.00000 0.01046 0.00832 2.21632 A41 1.88627 -0.00146 0.00000 -0.00075 -0.00093 1.88534 A42 2.08360 0.00077 0.00000 0.02447 0.02396 2.10756 A43 1.88055 0.00072 0.00000 0.00279 0.00275 1.88330 A44 2.27988 0.00033 0.00000 0.00632 0.00630 2.28619 A45 2.12244 -0.00104 0.00000 -0.00880 -0.00882 2.11362 A46 1.88571 0.00116 0.00000 0.00638 0.00641 1.89212 A47 2.27115 0.00089 0.00000 -0.00172 -0.00175 2.26940 A48 2.12604 -0.00204 0.00000 -0.00491 -0.00495 2.12109 A49 1.89435 0.00063 0.00000 0.00952 0.00938 1.90373 D1 -0.60823 0.00025 0.00000 0.04444 0.04482 -0.56341 D2 2.95047 0.00003 0.00000 -0.02739 -0.02702 2.92344 D3 1.17649 -0.00035 0.00000 -0.02534 -0.02525 1.15124 D4 2.79148 0.00034 0.00000 0.01851 0.01868 2.81017 D5 0.06699 0.00011 0.00000 -0.05332 -0.05316 0.01383 D6 -1.70698 -0.00027 0.00000 -0.05127 -0.05139 -1.75837 D7 0.01179 -0.00017 0.00000 -0.02080 -0.02073 -0.00893 D8 -2.86508 -0.00031 0.00000 -0.03216 -0.03223 -2.89731 D9 2.89535 0.00005 0.00000 0.00579 0.00599 2.90134 D10 0.01847 -0.00009 0.00000 -0.00558 -0.00551 0.01296 D11 2.72010 -0.00040 0.00000 -0.08484 -0.08490 2.63520 D12 -1.57288 -0.00040 0.00000 -0.08947 -0.08951 -1.66239 D13 0.51639 0.00002 0.00000 -0.07429 -0.07418 0.44221 D14 -0.82363 -0.00005 0.00000 -0.01677 -0.01660 -0.84023 D15 1.16657 -0.00005 0.00000 -0.02140 -0.02121 1.14536 D16 -3.02734 0.00038 0.00000 -0.00622 -0.00588 -3.03322 D17 0.98224 0.00029 0.00000 -0.01943 -0.01935 0.96289 D18 2.97244 0.00029 0.00000 -0.02405 -0.02396 2.94848 D19 -1.22147 0.00072 0.00000 -0.00888 -0.00863 -1.23010 D20 -1.07985 -0.00034 0.00000 0.01054 0.00979 -1.07007 D21 1.16727 0.00025 0.00000 -0.00194 -0.00187 1.16540 D22 -3.02311 0.00104 0.00000 0.01827 0.01778 -3.00533 D23 1.03370 -0.00046 0.00000 0.01098 0.01120 1.04491 D24 -3.00236 0.00013 0.00000 -0.00150 -0.00046 -3.00281 D25 -0.90955 0.00092 0.00000 0.01870 0.01919 -0.89036 D26 3.09430 -0.00068 0.00000 0.01239 0.01210 3.10639 D27 -0.94176 -0.00009 0.00000 -0.00009 0.00043 -0.94133 D28 1.15104 0.00071 0.00000 0.02012 0.02008 1.17113 D29 0.64302 -0.00066 0.00000 0.01869 0.01845 0.66147 D30 -2.76736 -0.00028 0.00000 0.03117 0.03102 -2.73633 D31 -2.98079 -0.00035 0.00000 -0.04000 -0.04005 -3.02083 D32 -0.10798 0.00002 0.00000 -0.02753 -0.02747 -0.13545 D33 -1.18786 0.00038 0.00000 -0.03227 -0.03227 -1.22012 D34 1.68495 0.00075 0.00000 -0.01979 -0.01969 1.66526 D35 -0.66498 -0.00053 0.00000 -0.05386 -0.05376 -0.71874 D36 -2.87151 -0.00009 0.00000 -0.04608 -0.04584 -2.91735 D37 1.41882 -0.00022 0.00000 -0.05126 -0.05110 1.36772 D38 2.94184 -0.00046 0.00000 0.00252 0.00235 2.94420 D39 0.73531 -0.00002 0.00000 0.01029 0.01027 0.74558 D40 -1.25754 -0.00016 0.00000 0.00511 0.00502 -1.25253 D41 1.12127 -0.00022 0.00000 -0.00980 -0.01009 1.11118 D42 -1.08526 0.00022 0.00000 -0.00202 -0.00217 -1.08743 D43 -3.07812 0.00009 0.00000 -0.00720 -0.00743 -3.08554 D44 -1.29349 0.00063 0.00000 -0.00188 -0.00196 -1.29544 D45 0.94761 0.00137 0.00000 0.01285 0.01314 0.96075 D46 2.90027 0.00065 0.00000 0.00970 0.01004 2.91031 D47 2.88707 0.00017 0.00000 -0.00091 -0.00139 2.88568 D48 -1.15501 0.00092 0.00000 0.01382 0.01370 -1.14131 D49 0.79764 0.00019 0.00000 0.01067 0.01061 0.80825 D50 0.81995 -0.00002 0.00000 -0.00279 -0.00311 0.81684 D51 3.06105 0.00073 0.00000 0.01194 0.01199 3.07304 D52 -1.26948 0.00001 0.00000 0.00879 0.00889 -1.26058 D53 0.09779 -0.00034 0.00000 0.07455 0.07461 0.17240 D54 2.29898 -0.00064 0.00000 0.06905 0.06897 2.36794 D55 -1.95158 -0.00074 0.00000 0.07446 0.07445 -1.87713 D56 -2.09675 0.00002 0.00000 0.08789 0.08802 -2.00872 D57 0.10444 -0.00028 0.00000 0.08238 0.08238 0.18682 D58 2.13707 -0.00038 0.00000 0.08779 0.08787 2.22493 D59 2.16254 -0.00001 0.00000 0.09083 0.09093 2.25347 D60 -1.91945 -0.00031 0.00000 0.08532 0.08529 -1.83417 D61 0.11317 -0.00041 0.00000 0.09074 0.09077 0.20394 D62 0.07122 0.00068 0.00000 -0.00663 -0.00659 0.06463 D63 -1.74522 0.00019 0.00000 0.06756 0.06778 -1.67744 D64 1.88348 0.00055 0.00000 -0.01231 -0.01216 1.87132 D65 1.90531 0.00028 0.00000 0.04889 0.04868 1.95398 D66 0.08886 -0.00021 0.00000 0.12307 0.12305 0.21191 D67 -2.56562 0.00015 0.00000 0.04321 0.04311 -2.52251 D68 -1.80621 0.00034 0.00000 -0.01498 -0.01495 -1.82116 D69 2.66053 -0.00015 0.00000 0.05920 0.05942 2.71996 D70 0.00605 0.00020 0.00000 -0.02066 -0.02052 -0.01447 D71 -1.88518 -0.00076 0.00000 -0.03581 -0.03553 -1.92072 D72 1.23073 -0.00030 0.00000 -0.04684 -0.04666 1.18407 D73 2.69657 0.00006 0.00000 -0.04910 -0.04889 2.64768 D74 -0.47070 0.00051 0.00000 -0.06013 -0.06002 -0.53072 D75 0.07848 -0.00034 0.00000 0.00550 0.00544 0.08392 D76 -3.08879 0.00011 0.00000 -0.00553 -0.00569 -3.09448 D77 1.82340 0.00027 0.00000 -0.01108 -0.01127 1.81213 D78 -1.29111 -0.00001 0.00000 -0.02468 -0.02484 -1.31595 D79 -0.08853 0.00009 0.00000 0.02983 0.02983 -0.05871 D80 3.08014 -0.00019 0.00000 0.01622 0.01626 3.09640 D81 -2.78369 0.00045 0.00000 -0.03946 -0.03965 -2.82334 D82 0.38499 0.00017 0.00000 -0.05306 -0.05322 0.33176 D83 0.13819 -0.00018 0.00000 -0.02488 -0.02505 0.11314 D84 -3.02753 0.00009 0.00000 -0.01250 -0.01283 -3.04036 D85 -0.13497 0.00030 0.00000 0.01233 0.01242 -0.12255 D86 3.02972 -0.00015 0.00000 0.02222 0.02238 3.05210 Item Value Threshold Converged? Maximum Force 0.015432 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.171961 0.001800 NO RMS Displacement 0.036104 0.001200 NO Predicted change in Energy=-1.290750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738051 -2.351103 0.690761 2 6 0 0.430348 -2.022526 -0.627502 3 6 0 -0.826117 -0.668986 1.394469 4 6 0 0.091788 -1.663147 1.729744 5 1 0 1.609740 -2.963586 0.909627 6 1 0 0.478122 -1.740540 2.743685 7 6 0 -0.957205 -1.557519 -1.003724 8 1 0 -0.913664 -0.887395 -1.866886 9 1 0 -1.509998 -2.438553 -1.356641 10 6 0 -1.719219 -0.908812 0.189435 11 1 0 -2.228837 0.010143 -0.113116 12 1 0 -2.507876 -1.590422 0.532708 13 1 0 -1.251190 -0.049364 2.180702 14 1 0 1.055081 -2.389685 -1.438158 15 6 0 0.606984 0.770304 0.624154 16 1 0 0.951505 1.021912 1.617659 17 6 0 1.385773 0.187557 -0.381577 18 1 0 2.362787 -0.256827 -0.270649 19 6 0 0.956934 0.747898 -1.670945 20 6 0 -0.308373 1.726260 -0.062589 21 8 0 -0.125266 1.601566 -1.430398 22 8 0 -1.121846 2.480470 0.395558 23 8 0 1.371501 0.568945 -2.786318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393005 0.000000 3 C 2.402362 2.738456 0.000000 4 C 1.403719 2.408400 1.394028 0.000000 5 H 1.087603 2.153910 3.381370 2.160536 0.000000 6 H 2.157509 3.383297 2.160937 1.087804 2.477937 7 C 2.524866 1.510985 2.560860 2.929743 3.496733 8 H 3.378190 2.151967 3.269832 3.814247 4.288026 9 H 3.041912 2.114158 3.341805 3.562688 3.891580 10 C 2.893045 2.555070 1.518965 2.494257 3.977781 11 H 3.876096 3.386384 2.168329 3.403135 4.962231 12 H 3.337613 3.188410 2.102376 2.862941 4.356881 13 H 3.387478 3.821903 1.087557 2.147381 4.277060 14 H 2.152740 1.087318 3.810969 3.389896 2.479738 15 C 3.124867 3.065573 2.172262 2.722028 3.876718 16 H 3.504558 3.818501 2.463512 2.821562 4.101070 17 C 2.830945 2.420285 2.963184 3.091469 3.412780 18 H 2.819586 2.641847 3.620994 3.337176 3.047404 19 C 3.902483 3.006878 3.818847 4.257500 4.567343 20 C 4.276380 3.862412 2.851014 3.854953 5.159362 21 O 4.568175 3.753317 3.691405 4.548842 5.415402 22 O 5.185601 4.871645 3.317281 4.519128 6.112575 23 O 4.584541 3.501710 4.882722 5.197568 5.118158 6 7 8 9 10 6 H 0.000000 7 C 4.017055 0.000000 8 H 4.891042 1.093623 0.000000 9 H 4.610045 1.098341 1.738407 0.000000 10 C 3.470485 1.557278 2.208582 2.185002 0.000000 11 H 4.307415 2.206308 2.368747 2.838872 1.093492 12 H 3.718485 2.183183 2.965436 2.298853 1.097455 13 H 2.483453 3.535749 4.147191 4.276447 2.218749 14 H 4.271074 2.220479 2.513293 2.566840 3.541015 15 C 3.288366 3.242750 3.356429 4.324572 2.901660 16 H 3.020457 4.143462 4.389346 5.184619 3.591696 17 C 3.782677 2.986955 2.940931 4.028982 3.342013 18 H 3.852216 3.640267 3.698746 4.575781 4.159271 19 C 5.090239 3.069863 2.492331 4.042031 3.656159 20 C 4.529066 3.477056 3.233119 4.523731 2.999601 21 O 5.381144 3.294539 2.647077 4.271473 3.386228 22 O 5.088272 4.276734 4.062574 5.236187 3.447691 23 O 6.059106 3.622480 2.861513 4.403642 4.537777 11 12 13 14 15 11 H 0.000000 12 H 1.748359 0.000000 13 H 2.494180 2.582634 0.000000 14 H 4.277736 4.149433 4.887958 0.000000 15 C 3.027093 3.909442 2.558810 3.799927 0.000000 16 H 3.759498 4.468637 2.513267 4.581237 1.081227 17 C 3.628904 4.376942 3.684423 2.804977 1.399142 18 H 4.602075 5.113434 4.371840 2.760843 2.222276 19 C 3.622188 4.725329 4.510723 3.147738 2.321733 20 C 2.576002 4.023999 3.012324 4.548868 1.491089 21 O 2.948367 4.440653 4.127144 4.162135 2.334175 22 O 2.754395 4.302563 3.098956 5.640916 2.442494 23 O 4.518926 5.543317 5.650849 3.266673 3.500907 16 17 18 19 20 16 H 0.000000 17 C 2.209452 0.000000 18 H 2.681901 1.079045 0.000000 19 C 3.300004 1.469815 2.224123 0.000000 20 C 2.215091 2.310733 3.333319 2.268260 0.000000 21 O 3.284218 2.320062 3.314974 1.399203 1.385633 22 O 2.814197 3.485619 4.480992 3.404933 1.200196 23 O 4.447087 2.434839 2.827214 1.203306 3.402948 21 22 23 21 O 0.000000 22 O 2.258265 0.000000 23 O 2.268289 4.471581 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 2.330284 -0.814985 -0.632264 2 6 0 1.422633 -1.404589 0.244662 3 6 0 1.401578 1.319230 -0.037304 4 6 0 2.326030 0.581440 -0.775117 5 1 0 2.873327 -1.428791 -1.347263 6 1 0 2.857411 1.035254 -1.608787 7 6 0 0.982876 -0.686272 1.499138 8 1 0 -0.028826 -0.992934 1.779188 9 1 0 1.623362 -1.041378 2.317691 10 6 0 1.101655 0.861876 1.379780 11 1 0 0.214691 1.363261 1.776810 12 1 0 1.943208 1.211589 1.991251 13 1 0 1.306381 2.387393 -0.218259 14 1 0 1.267244 -2.480514 0.222283 15 6 0 -0.373381 0.676568 -1.112119 16 1 0 -0.130680 1.293652 -1.966143 17 6 0 -0.457138 -0.720054 -1.117562 18 1 0 -0.123751 -1.387355 -1.897242 19 6 0 -1.536773 -1.114437 -0.201480 20 6 0 -1.440647 1.151729 -0.185560 21 8 0 -2.035528 0.046006 0.400504 22 8 0 -1.773920 2.268831 0.099890 23 8 0 -1.983685 -2.197739 0.071783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993148 0.8556073 0.6613175 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5489234353 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000973 0.000195 -0.002561 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678423088 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001709334 0.000123301 -0.003987446 2 6 0.001741134 0.001468109 0.004873517 3 6 -0.002082789 0.000793565 0.000033917 4 6 0.001737019 -0.002134483 -0.000102089 5 1 0.000232121 0.000315639 -0.000144103 6 1 -0.000217465 0.000246115 0.000021546 7 6 -0.000057761 0.000553083 -0.000281336 8 1 -0.000436091 -0.000470795 -0.000396402 9 1 -0.000131602 -0.000281431 0.000648859 10 6 0.000740088 -0.000452697 -0.000132448 11 1 0.000519751 0.000143651 0.000097000 12 1 -0.000285280 -0.000076236 -0.000563065 13 1 -0.000113367 -0.000095660 0.000078382 14 1 -0.000079069 -0.000509581 0.000180694 15 6 0.000421427 0.002621700 -0.000956734 16 1 -0.000053188 -0.000542094 0.000281091 17 6 -0.001057025 -0.002599747 0.000334831 18 1 0.000593450 0.000845680 -0.000713485 19 6 0.004414957 -0.002750072 -0.001054508 20 6 0.000165617 -0.001463819 0.002246593 21 8 -0.002242503 0.001824040 -0.003373315 22 8 -0.001915668 0.002809088 0.002808906 23 8 -0.000184420 -0.000367358 0.000099597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873517 RMS 0.001506227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381790 RMS 0.000780988 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 10 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 --- -0.03816 -0.00011 0.00124 0.00550 0.00937 Eigenvalues --- 0.01292 0.01376 0.01436 0.01642 0.02082 Eigenvalues --- 0.02371 0.02692 0.02807 0.03024 0.03254 Eigenvalues --- 0.03696 0.04009 0.04149 0.04296 0.04504 Eigenvalues --- 0.04581 0.05019 0.05060 0.05120 0.06474 Eigenvalues --- 0.07501 0.07808 0.08259 0.08607 0.08776 Eigenvalues --- 0.09829 0.10362 0.10729 0.11007 0.11612 Eigenvalues --- 0.12717 0.14958 0.16992 0.18592 0.21060 Eigenvalues --- 0.23084 0.24173 0.26061 0.29395 0.30446 Eigenvalues --- 0.32939 0.35309 0.38048 0.38544 0.38710 Eigenvalues --- 0.38834 0.39238 0.39418 0.39508 0.39578 Eigenvalues --- 0.39758 0.39912 0.40006 0.40851 0.43051 Eigenvalues --- 0.54590 0.61429 0.63546 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D1 D29 1 -0.61089 -0.52524 0.14642 -0.14325 0.14313 D35 D67 D30 R7 D4 1 -0.12723 0.12646 0.12491 0.12232 -0.12172 RFO step: Lambda0=1.742937888D-06 Lambda=-1.27898878D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03564476 RMS(Int)= 0.00076961 Iteration 2 RMS(Cart)= 0.00089671 RMS(Int)= 0.00039213 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 -0.00400 0.00000 0.01064 0.01065 2.64305 R2 2.65264 -0.00051 0.00000 -0.00117 -0.00105 2.65160 R3 2.05527 -0.00002 0.00000 -0.00008 -0.00008 2.05519 R4 2.85535 0.00031 0.00000 0.00575 0.00582 2.86116 R5 2.05473 -0.00001 0.00000 0.00006 0.00006 2.05479 R6 4.57368 -0.00063 0.00000 -0.20107 -0.20123 4.37245 R7 2.63433 0.00150 0.00000 -0.00902 -0.00891 2.62542 R8 2.87043 -0.00028 0.00000 -0.00738 -0.00730 2.86313 R9 2.05519 0.00005 0.00000 -0.00041 -0.00041 2.05477 R10 4.10498 0.00089 0.00000 0.18169 0.18168 4.28666 R11 2.05565 -0.00007 0.00000 0.00016 0.00016 2.05582 R12 2.06665 0.00001 0.00000 -0.00058 -0.00058 2.06607 R13 2.07556 0.00008 0.00000 -0.00102 -0.00102 2.07455 R14 2.94283 -0.00062 0.00000 0.00175 0.00193 2.94476 R15 2.06640 -0.00015 0.00000 0.00004 0.00004 2.06644 R16 2.07389 0.00008 0.00000 0.00111 0.00111 2.07500 R17 2.04322 0.00012 0.00000 -0.00189 -0.00189 2.04133 R18 2.64400 0.00132 0.00000 -0.00118 -0.00127 2.64273 R19 2.81775 0.00022 0.00000 -0.01544 -0.01537 2.80238 R20 2.03910 0.00012 0.00000 0.00121 0.00121 2.04031 R21 2.77755 -0.00017 0.00000 0.01501 0.01507 2.79261 R22 2.64411 0.00438 0.00000 -0.01638 -0.01656 2.62755 R23 2.27392 -0.00010 0.00000 0.00032 0.00032 2.27424 R24 2.61847 0.00425 0.00000 0.01270 0.01252 2.63099 R25 2.26804 0.00414 0.00000 -0.00034 -0.00034 2.26770 A1 2.07505 0.00070 0.00000 -0.00716 -0.00689 2.06816 A2 2.09476 -0.00051 0.00000 0.00293 0.00273 2.09749 A3 2.08983 -0.00020 0.00000 0.00083 0.00067 2.09050 A4 2.10723 0.00040 0.00000 -0.01454 -0.01611 2.09111 A5 2.09323 -0.00052 0.00000 0.00036 -0.00005 2.09317 A6 1.60284 0.00066 0.00000 0.02593 0.02641 1.62924 A7 2.03299 -0.00004 0.00000 -0.00617 -0.00640 2.02659 A8 1.67779 -0.00010 0.00000 0.04667 0.04685 1.72463 A9 1.72874 -0.00010 0.00000 -0.01250 -0.01245 1.71629 A10 2.05483 -0.00056 0.00000 0.01901 0.01759 2.07242 A11 2.08265 0.00022 0.00000 0.00312 0.00253 2.08519 A12 1.69452 0.00011 0.00000 -0.02645 -0.02596 1.66856 A13 2.01936 0.00033 0.00000 0.01105 0.01069 2.03005 A14 1.78359 -0.00004 0.00000 -0.04270 -0.04252 1.74106 A15 1.70795 -0.00006 0.00000 0.00556 0.00565 1.71360 A16 2.06536 -0.00039 0.00000 0.00541 0.00579 2.07115 A17 2.08464 0.00052 0.00000 -0.00146 -0.00165 2.08299 A18 2.10455 -0.00015 0.00000 -0.00134 -0.00156 2.10299 A19 1.92681 0.00013 0.00000 0.00414 0.00427 1.93107 A20 1.87059 0.00009 0.00000 -0.00838 -0.00833 1.86226 A21 1.96793 -0.00013 0.00000 0.00529 0.00504 1.97297 A22 1.83170 -0.00002 0.00000 0.00379 0.00376 1.83546 A23 1.94868 0.00024 0.00000 -0.00420 -0.00423 1.94444 A24 1.91140 -0.00030 0.00000 -0.00105 -0.00087 1.91053 A25 1.96697 -0.00002 0.00000 -0.00146 -0.00173 1.96525 A26 1.93996 -0.00016 0.00000 -0.00271 -0.00265 1.93730 A27 1.84673 0.00037 0.00000 0.00527 0.00539 1.85212 A28 1.94565 0.00025 0.00000 0.00175 0.00180 1.94745 A29 1.90983 -0.00050 0.00000 0.00001 0.00011 1.90994 A30 1.84791 0.00006 0.00000 -0.00272 -0.00276 1.84515 A31 1.60936 0.00052 0.00000 -0.03407 -0.03364 1.57573 A32 1.92427 -0.00074 0.00000 -0.03885 -0.03926 1.88501 A33 1.75495 -0.00031 0.00000 0.00626 0.00662 1.76157 A34 2.18960 -0.00047 0.00000 0.01880 0.01711 2.20671 A35 2.05965 -0.00057 0.00000 0.01736 0.01655 2.07620 A36 1.85216 0.00128 0.00000 0.00858 0.00825 1.86041 A37 1.80662 0.00016 0.00000 0.03994 0.03940 1.84602 A38 1.56261 0.00002 0.00000 0.03993 0.04035 1.60296 A39 1.71511 -0.00003 0.00000 -0.00813 -0.00775 1.70736 A40 2.21632 0.00008 0.00000 -0.01103 -0.01315 2.20317 A41 1.88534 0.00047 0.00000 -0.00888 -0.00921 1.87614 A42 2.10756 -0.00064 0.00000 -0.01125 -0.01214 2.09543 A43 1.88330 -0.00023 0.00000 0.00195 0.00197 1.88528 A44 2.28619 -0.00005 0.00000 -0.00932 -0.00934 2.27685 A45 2.11362 0.00027 0.00000 0.00732 0.00731 2.12093 A46 1.89212 -0.00085 0.00000 -0.00145 -0.00141 1.89071 A47 2.26940 -0.00102 0.00000 0.01031 0.01028 2.27969 A48 2.12109 0.00188 0.00000 -0.00883 -0.00885 2.11223 A49 1.90373 -0.00066 0.00000 0.00027 0.00001 1.90374 D1 -0.56341 -0.00017 0.00000 -0.04087 -0.04056 -0.60397 D2 2.92344 0.00036 0.00000 0.02859 0.02884 2.95228 D3 1.15124 0.00017 0.00000 0.02768 0.02760 1.17884 D4 2.81017 -0.00013 0.00000 -0.02450 -0.02431 2.78585 D5 0.01383 0.00041 0.00000 0.04497 0.04509 0.05892 D6 -1.75837 0.00021 0.00000 0.04405 0.04385 -1.71452 D7 -0.00893 -0.00005 0.00000 0.02768 0.02768 0.01874 D8 -2.89731 0.00006 0.00000 0.01653 0.01640 -2.88091 D9 2.90134 -0.00013 0.00000 0.01165 0.01178 2.91312 D10 0.01296 -0.00003 0.00000 0.00049 0.00050 0.01347 D11 2.63520 0.00064 0.00000 0.06471 0.06453 2.69974 D12 -1.66239 0.00073 0.00000 0.06671 0.06656 -1.59583 D13 0.44221 0.00033 0.00000 0.06301 0.06293 0.50515 D14 -0.84023 0.00004 0.00000 -0.00114 -0.00100 -0.84124 D15 1.14536 0.00012 0.00000 0.00086 0.00103 1.14639 D16 -3.03322 -0.00028 0.00000 -0.00284 -0.00260 -3.03583 D17 0.96289 -0.00014 0.00000 0.00827 0.00842 0.97131 D18 2.94848 -0.00006 0.00000 0.01028 0.01045 2.95894 D19 -1.23010 -0.00046 0.00000 0.00657 0.00682 -1.22328 D20 -1.07007 -0.00022 0.00000 -0.02789 -0.02885 -1.09891 D21 1.16540 -0.00010 0.00000 -0.02037 -0.02020 1.14520 D22 -3.00533 -0.00076 0.00000 -0.02583 -0.02635 -3.03168 D23 1.04491 0.00027 0.00000 -0.03405 -0.03431 1.01059 D24 -3.00281 0.00039 0.00000 -0.02653 -0.02567 -3.02848 D25 -0.89036 -0.00026 0.00000 -0.03199 -0.03181 -0.92217 D26 3.10639 0.00018 0.00000 -0.03190 -0.03241 3.07398 D27 -0.94133 0.00030 0.00000 -0.02438 -0.02377 -0.96509 D28 1.17113 -0.00035 0.00000 -0.02984 -0.02991 1.14121 D29 0.66147 -0.00009 0.00000 -0.02859 -0.02888 0.63259 D30 -2.73633 -0.00009 0.00000 -0.01730 -0.01747 -2.75380 D31 -3.02083 0.00000 0.00000 0.03998 0.03976 -2.98107 D32 -0.13545 -0.00001 0.00000 0.05127 0.05118 -0.08427 D33 -1.22012 0.00006 0.00000 0.03130 0.03134 -1.18878 D34 1.66526 0.00005 0.00000 0.04258 0.04275 1.70802 D35 -0.71874 0.00042 0.00000 0.05282 0.05293 -0.66581 D36 -2.91735 0.00023 0.00000 0.05378 0.05398 -2.86337 D37 1.36772 0.00004 0.00000 0.05539 0.05555 1.42328 D38 2.94420 0.00036 0.00000 -0.01073 -0.01098 2.93322 D39 0.74558 0.00017 0.00000 -0.00977 -0.00993 0.73565 D40 -1.25253 -0.00003 0.00000 -0.00816 -0.00836 -1.26089 D41 1.11118 0.00033 0.00000 0.00265 0.00256 1.11374 D42 -1.08743 0.00014 0.00000 0.00361 0.00361 -1.08382 D43 -3.08554 -0.00006 0.00000 0.00522 0.00518 -3.08036 D44 -1.29544 -0.00016 0.00000 -0.01899 -0.01912 -1.31456 D45 0.96075 -0.00068 0.00000 -0.02885 -0.02798 0.93278 D46 2.91031 0.00035 0.00000 -0.02977 -0.02925 2.88107 D47 2.88568 0.00041 0.00000 -0.01897 -0.01967 2.86601 D48 -1.14131 -0.00011 0.00000 -0.02883 -0.02853 -1.16984 D49 0.80825 0.00092 0.00000 -0.02975 -0.02980 0.77845 D50 0.81684 0.00009 0.00000 -0.02073 -0.02129 0.79555 D51 3.07304 -0.00043 0.00000 -0.03059 -0.03015 3.04289 D52 -1.26058 0.00060 0.00000 -0.03151 -0.03142 -1.29200 D53 0.17240 0.00001 0.00000 -0.06796 -0.06790 0.10449 D54 2.36794 -0.00002 0.00000 -0.07134 -0.07137 2.29657 D55 -1.87713 -0.00011 0.00000 -0.07364 -0.07363 -1.95076 D56 -2.00872 -0.00025 0.00000 -0.07429 -0.07418 -2.08290 D57 0.18682 -0.00028 0.00000 -0.07767 -0.07765 0.10918 D58 2.22493 -0.00037 0.00000 -0.07996 -0.07990 2.14503 D59 2.25347 -0.00017 0.00000 -0.07583 -0.07577 2.17770 D60 -1.83417 -0.00020 0.00000 -0.07921 -0.07925 -1.91341 D61 0.20394 -0.00029 0.00000 -0.08151 -0.08150 0.12245 D62 0.06463 -0.00017 0.00000 0.02979 0.02985 0.09448 D63 -1.67744 -0.00036 0.00000 -0.05044 -0.04985 -1.72729 D64 1.87132 0.00001 0.00000 0.03363 0.03357 1.90489 D65 1.95398 -0.00039 0.00000 -0.03926 -0.03980 1.91418 D66 0.21191 -0.00057 0.00000 -0.11949 -0.11950 0.09241 D67 -2.52251 -0.00020 0.00000 -0.03542 -0.03608 -2.55859 D68 -1.82116 -0.00012 0.00000 0.03495 0.03502 -1.78614 D69 2.71996 -0.00030 0.00000 -0.04529 -0.04468 2.67528 D70 -0.01447 0.00006 0.00000 0.03878 0.03875 0.02428 D71 -1.92072 0.00041 0.00000 0.00515 0.00544 -1.91528 D72 1.18407 0.00072 0.00000 0.00578 0.00606 1.19013 D73 2.64768 0.00013 0.00000 0.03664 0.03659 2.68427 D74 -0.53072 0.00044 0.00000 0.03727 0.03721 -0.49350 D75 0.08392 -0.00009 0.00000 -0.03194 -0.03210 0.05182 D76 -3.09448 0.00022 0.00000 -0.03131 -0.03148 -3.12596 D77 1.81213 0.00022 0.00000 0.00375 0.00336 1.81549 D78 -1.31595 0.00031 0.00000 0.00788 0.00753 -1.30843 D79 -0.05871 -0.00006 0.00000 -0.03407 -0.03390 -0.09260 D80 3.09640 0.00003 0.00000 -0.02994 -0.02973 3.06667 D81 -2.82334 0.00010 0.00000 0.04374 0.04374 -2.77961 D82 0.33176 0.00019 0.00000 0.04787 0.04790 0.37967 D83 0.11314 -0.00007 0.00000 0.01327 0.01322 0.12637 D84 -3.04036 -0.00015 0.00000 0.00948 0.00935 -3.03101 D85 -0.12255 0.00017 0.00000 0.01081 0.01085 -0.11170 D86 3.05210 -0.00004 0.00000 0.00978 0.00984 3.06194 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.176762 0.001800 NO RMS Displacement 0.035653 0.001200 NO Predicted change in Energy=-5.955450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750783 -2.329498 0.679047 2 6 0 0.448188 -1.947784 -0.632033 3 6 0 -0.862474 -0.716893 1.431627 4 6 0 0.084608 -1.687376 1.733922 5 1 0 1.635103 -2.928557 0.883735 6 1 0 0.469545 -1.786546 2.746589 7 6 0 -0.964131 -1.534989 -0.988884 8 1 0 -0.963520 -0.868280 -1.855394 9 1 0 -1.482584 -2.442378 -1.325072 10 6 0 -1.737935 -0.908815 0.210043 11 1 0 -2.227578 0.027339 -0.072153 12 1 0 -2.545696 -1.586184 0.517267 13 1 0 -1.276774 -0.106527 2.230445 14 1 0 1.067442 -2.296146 -1.455135 15 6 0 0.619827 0.790451 0.609225 16 1 0 0.942471 1.028453 1.612292 17 6 0 1.378976 0.155341 -0.378726 18 1 0 2.368275 -0.259155 -0.255417 19 6 0 0.968413 0.715493 -1.683149 20 6 0 -0.291227 1.726392 -0.093027 21 8 0 -0.101450 1.576149 -1.464083 22 8 0 -1.110502 2.490018 0.337907 23 8 0 1.399261 0.516081 -2.789025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398642 0.000000 3 C 2.401972 2.737082 0.000000 4 C 1.403165 2.407851 1.389311 0.000000 5 H 1.087561 2.160610 3.380759 2.160413 0.000000 6 H 2.156067 3.382535 2.155819 1.087890 2.476477 7 C 2.520747 1.514063 2.557046 2.921771 3.493529 8 H 3.390780 2.157513 3.292056 3.827882 4.301210 9 H 3.002859 2.110167 3.310774 3.519029 3.851645 10 C 2.903795 2.562749 1.515101 2.500005 3.988809 11 H 3.871643 3.372580 2.163040 3.398287 4.956949 12 H 3.383115 3.227226 2.103558 2.899826 4.406285 13 H 3.385178 3.815692 1.087338 2.144524 4.272764 14 H 2.157804 1.087350 3.814710 3.392145 2.488472 15 C 3.123477 3.011331 2.268402 2.773270 3.864862 16 H 3.490491 3.760225 2.517280 2.850692 4.082702 17 C 2.772712 2.313799 3.010360 3.087761 3.342130 18 H 2.788516 2.584578 3.673333 3.348495 2.993479 19 C 3.859962 2.910073 3.886606 4.269809 4.506936 20 C 4.258184 3.786401 2.936075 3.890091 5.131604 21 O 4.535789 3.662309 3.771251 4.573012 5.368448 22 O 5.177692 4.802539 3.397354 4.563744 6.098953 23 O 4.532699 3.409953 4.944650 5.200055 5.040864 6 7 8 9 10 6 H 0.000000 7 C 4.009047 0.000000 8 H 4.906642 1.093317 0.000000 9 H 4.562822 1.097803 1.740245 0.000000 10 C 3.475262 1.558297 2.206217 2.184857 0.000000 11 H 4.302320 2.208520 2.362187 2.867809 1.093512 12 H 3.755223 2.184596 2.940780 2.292922 1.098041 13 H 2.477599 3.535863 4.168031 4.259139 2.222242 14 H 4.274536 2.219017 2.514720 2.557524 3.545087 15 C 3.351391 3.235822 3.366412 4.314258 2.933581 16 H 3.071564 4.119766 4.388080 5.153219 3.592197 17 C 3.790195 2.952906 2.952226 3.978975 3.345775 18 H 3.866541 3.642890 3.745907 4.554090 4.183261 19 C 5.111912 3.046539 2.504071 4.013447 3.680608 20 C 4.580712 3.448472 3.207840 4.507318 3.021445 21 O 5.418810 3.263312 2.621359 4.251519 3.414063 22 O 5.156286 4.240575 4.013769 5.218474 3.458625 23 O 6.067081 3.610126 2.893243 4.381856 4.568012 11 12 13 14 15 11 H 0.000000 12 H 1.747017 0.000000 13 H 2.494776 2.595097 0.000000 14 H 4.262438 4.177222 4.886030 0.000000 15 C 3.025613 3.959468 2.651419 3.740190 0.000000 16 H 3.726767 4.494743 2.568140 4.525228 1.080225 17 C 3.621824 4.386202 3.732206 2.695459 1.398470 18 H 4.608419 5.148316 4.414656 2.698301 2.215027 19 C 3.644616 4.742206 4.586154 3.021882 2.319938 20 C 2.576174 4.053178 3.119202 4.458939 1.482958 21 O 2.976021 4.460990 4.226384 4.044880 2.331559 22 O 2.735104 4.325202 3.217357 5.555700 2.440529 23 O 4.557875 5.560015 5.722227 3.130174 3.497270 16 17 18 19 20 16 H 0.000000 17 C 2.217434 0.000000 18 H 2.679400 1.079686 0.000000 19 C 3.310370 1.477787 2.224404 0.000000 20 C 2.217485 2.310715 3.322908 2.266517 0.000000 21 O 3.294514 2.321284 3.305866 1.390441 1.392258 22 O 2.823991 3.487375 4.473463 3.399338 1.200017 23 O 4.454522 2.437229 2.821196 1.203476 3.404556 21 22 23 21 O 0.000000 22 O 2.258431 0.000000 23 O 2.265248 4.469121 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 2.273993 -0.908059 -0.617850 2 6 0 1.301749 -1.416963 0.249305 3 6 0 1.513560 1.296340 -0.041795 4 6 0 2.370906 0.483187 -0.772495 5 1 0 2.775283 -1.566184 -1.323802 6 1 0 2.938287 0.888583 -1.607503 7 6 0 0.943245 -0.655850 1.508101 8 1 0 -0.073195 -0.898940 1.829192 9 1 0 1.595117 -1.038204 2.304368 10 6 0 1.142700 0.883261 1.367943 11 1 0 0.267671 1.436013 1.720873 12 1 0 1.975114 1.203559 2.008405 13 1 0 1.471225 2.360920 -0.259003 14 1 0 1.085205 -2.482510 0.256223 15 6 0 -0.372319 0.668564 -1.134958 16 1 0 -0.085990 1.269996 -1.985359 17 6 0 -0.451589 -0.727046 -1.093634 18 1 0 -0.161505 -1.406312 -1.881144 19 6 0 -1.557038 -1.082350 -0.179525 20 6 0 -1.415205 1.179481 -0.212723 21 8 0 -2.032719 0.090420 0.396378 22 8 0 -1.729215 2.303770 0.065506 23 8 0 -2.023969 -2.155478 0.101058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004876 0.8571837 0.6619610 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8114043950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.009584 0.001088 0.014455 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678770180 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198956 0.000957248 -0.005877983 2 6 0.001613948 -0.000553896 0.006583291 3 6 -0.001509767 0.001886918 -0.000410626 4 6 0.002097283 -0.002574680 0.000454055 5 1 0.000171206 0.000278808 -0.000233694 6 1 -0.000220366 0.000365448 0.000054668 7 6 0.000040586 0.000451174 -0.000350732 8 1 -0.000193395 -0.000440301 -0.000387391 9 1 -0.000170378 -0.000160101 0.000442904 10 6 0.000577642 -0.000512570 0.000091283 11 1 0.000432996 0.000156215 0.000118740 12 1 -0.000141275 -0.000040653 -0.000470348 13 1 -0.000448161 -0.000091873 -0.000076503 14 1 0.000162499 -0.000382709 0.000313220 15 6 -0.000010862 0.001330534 -0.001045468 16 1 0.000118950 -0.000436302 0.000125302 17 6 -0.000583049 -0.000706790 0.000741588 18 1 0.000337454 0.000309016 -0.000953986 19 6 0.005264381 -0.003240565 -0.001860005 20 6 -0.000336698 -0.001883225 0.002318012 21 8 -0.002467895 0.002303816 -0.003491657 22 8 -0.002144379 0.003335292 0.003222309 23 8 -0.000391765 -0.000350805 0.000693021 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583291 RMS 0.001758686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005708376 RMS 0.000927092 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 10 11 15 16 18 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 -0.00559 0.00239 0.00543 0.00849 Eigenvalues --- 0.01255 0.01374 0.01454 0.01588 0.02074 Eigenvalues --- 0.02347 0.02702 0.02808 0.03041 0.03248 Eigenvalues --- 0.03667 0.04019 0.04147 0.04320 0.04493 Eigenvalues --- 0.04622 0.05039 0.05058 0.05153 0.06483 Eigenvalues --- 0.07511 0.07852 0.08270 0.08733 0.08801 Eigenvalues --- 0.09791 0.10370 0.10768 0.11129 0.11851 Eigenvalues --- 0.12760 0.14985 0.17245 0.18583 0.21496 Eigenvalues --- 0.23124 0.24243 0.26243 0.29287 0.30480 Eigenvalues --- 0.33060 0.36358 0.38058 0.38547 0.38711 Eigenvalues --- 0.38843 0.39245 0.39419 0.39504 0.39581 Eigenvalues --- 0.39774 0.39916 0.40020 0.40923 0.43388 Eigenvalues --- 0.54698 0.61813 0.63772 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D13 D1 1 -0.60865 -0.52624 0.14716 0.14604 -0.14056 D35 D12 D67 D69 D30 1 -0.12866 0.12361 0.12306 -0.11900 0.11894 RFO step: Lambda0=3.842819226D-06 Lambda=-5.63060512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09379889 RMS(Int)= 0.00314240 Iteration 2 RMS(Cart)= 0.00424003 RMS(Int)= 0.00086774 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00086773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64305 -0.00571 0.00000 -0.00148 -0.00123 2.64182 R2 2.65160 -0.00024 0.00000 0.00665 0.00742 2.65902 R3 2.05519 -0.00006 0.00000 0.00015 0.00015 2.05534 R4 2.86116 0.00027 0.00000 -0.00237 -0.00237 2.85879 R5 2.05479 -0.00002 0.00000 0.00002 0.00002 2.05481 R6 4.37245 0.00011 0.00000 0.03777 0.03750 4.40995 R7 2.62542 0.00191 0.00000 -0.00811 -0.00763 2.61779 R8 2.86313 -0.00046 0.00000 0.00054 0.00039 2.86351 R9 2.05477 0.00006 0.00000 0.00052 0.00052 2.05529 R10 4.28666 0.00019 0.00000 0.01147 0.01139 4.29805 R11 2.05582 -0.00006 0.00000 -0.00014 -0.00014 2.05567 R12 2.06607 0.00004 0.00000 -0.00039 -0.00039 2.06568 R13 2.07455 0.00008 0.00000 0.00061 0.00061 2.07516 R14 2.94476 -0.00040 0.00000 0.00040 0.00020 2.94496 R15 2.06644 -0.00009 0.00000 0.00061 0.00061 2.06705 R16 2.07500 0.00000 0.00000 -0.00031 -0.00031 2.07468 R17 2.04133 0.00006 0.00000 -0.00036 -0.00036 2.04097 R18 2.64273 0.00106 0.00000 0.00039 -0.00066 2.64206 R19 2.80238 0.00036 0.00000 -0.00218 -0.00248 2.79990 R20 2.04031 0.00008 0.00000 0.00059 0.00059 2.04090 R21 2.79261 -0.00008 0.00000 0.00087 0.00089 2.79351 R22 2.62755 0.00517 0.00000 -0.00747 -0.00698 2.62057 R23 2.27424 -0.00072 0.00000 0.00374 0.00374 2.27798 R24 2.63099 0.00455 0.00000 0.00703 0.00731 2.63830 R25 2.26770 0.00474 0.00000 -0.00428 -0.00428 2.26343 A1 2.06816 0.00107 0.00000 0.00190 0.00121 2.06936 A2 2.09749 -0.00077 0.00000 -0.00138 -0.00104 2.09644 A3 2.09050 -0.00030 0.00000 -0.00250 -0.00233 2.08817 A4 2.09111 0.00053 0.00000 -0.00303 -0.00301 2.08810 A5 2.09317 -0.00064 0.00000 -0.00110 -0.00079 2.09238 A6 1.62924 0.00075 0.00000 0.01688 0.01587 1.64511 A7 2.02659 -0.00002 0.00000 0.00408 0.00392 2.03050 A8 1.72463 -0.00039 0.00000 -0.01088 -0.01159 1.71304 A9 1.71629 -0.00006 0.00000 -0.00650 -0.00514 1.71115 A10 2.07242 -0.00065 0.00000 0.00954 0.00964 2.08205 A11 2.08519 0.00035 0.00000 0.00245 0.00255 2.08773 A12 1.66856 0.00015 0.00000 -0.01461 -0.01551 1.65305 A13 2.03005 0.00026 0.00000 -0.00877 -0.00880 2.02125 A14 1.74106 0.00002 0.00000 0.01330 0.01254 1.75360 A15 1.71360 -0.00009 0.00000 -0.00519 -0.00388 1.70972 A16 2.07115 -0.00068 0.00000 -0.00226 -0.00306 2.06808 A17 2.08299 0.00076 0.00000 -0.00715 -0.00740 2.07559 A18 2.10299 -0.00011 0.00000 -0.00076 -0.00087 2.10213 A19 1.93107 0.00005 0.00000 0.00268 0.00309 1.93416 A20 1.86226 0.00007 0.00000 -0.00304 -0.00287 1.85939 A21 1.97297 -0.00010 0.00000 -0.00469 -0.00579 1.96718 A22 1.83546 -0.00005 0.00000 0.00560 0.00548 1.84094 A23 1.94444 0.00027 0.00000 0.01127 0.01112 1.95556 A24 1.91053 -0.00026 0.00000 -0.01207 -0.01130 1.89923 A25 1.96525 -0.00018 0.00000 0.00961 0.00826 1.97351 A26 1.93730 -0.00022 0.00000 0.00629 0.00659 1.94389 A27 1.85212 0.00045 0.00000 -0.00781 -0.00739 1.84473 A28 1.94745 0.00041 0.00000 0.00684 0.00669 1.95413 A29 1.90994 -0.00050 0.00000 -0.00847 -0.00763 1.90231 A30 1.84515 0.00004 0.00000 -0.00882 -0.00899 1.83616 A31 1.57573 0.00053 0.00000 0.03996 0.04135 1.61708 A32 1.88501 -0.00051 0.00000 -0.00711 -0.01116 1.87385 A33 1.76157 -0.00051 0.00000 -0.04602 -0.04391 1.71766 A34 2.20671 -0.00068 0.00000 -0.00517 -0.00459 2.20212 A35 2.07620 -0.00071 0.00000 0.01047 0.01098 2.08718 A36 1.86041 0.00155 0.00000 -0.00155 -0.00246 1.85795 A37 1.84602 -0.00003 0.00000 0.01390 0.01021 1.85623 A38 1.60296 -0.00014 0.00000 -0.02958 -0.02799 1.57497 A39 1.70736 0.00013 0.00000 0.00795 0.00954 1.71690 A40 2.20317 0.00016 0.00000 0.01268 0.01308 2.21625 A41 1.87614 0.00055 0.00000 0.00087 0.00073 1.87687 A42 2.09543 -0.00072 0.00000 -0.00865 -0.00874 2.08669 A43 1.88528 -0.00035 0.00000 0.00094 0.00005 1.88532 A44 2.27685 -0.00008 0.00000 -0.00093 -0.00051 2.27634 A45 2.12093 0.00042 0.00000 -0.00022 0.00015 2.12108 A46 1.89071 -0.00098 0.00000 -0.00255 -0.00396 1.88675 A47 2.27969 -0.00128 0.00000 0.00330 0.00398 2.28367 A48 2.11223 0.00228 0.00000 -0.00037 0.00028 2.11251 A49 1.90374 -0.00075 0.00000 -0.00277 -0.00326 1.90048 D1 -0.60397 -0.00013 0.00000 0.00157 0.00141 -0.60256 D2 2.95228 0.00023 0.00000 0.00076 0.00019 2.95247 D3 1.17884 -0.00003 0.00000 -0.00158 -0.00320 1.17564 D4 2.78585 -0.00008 0.00000 0.01085 0.01130 2.79715 D5 0.05892 0.00029 0.00000 0.01004 0.01007 0.06899 D6 -1.71452 0.00002 0.00000 0.00770 0.00669 -1.70783 D7 0.01874 -0.00009 0.00000 -0.03178 -0.03173 -0.01299 D8 -2.88091 0.00009 0.00000 0.01469 0.01518 -2.86574 D9 2.91312 -0.00022 0.00000 -0.04087 -0.04138 2.87174 D10 0.01347 -0.00003 0.00000 0.00561 0.00553 0.01899 D11 2.69974 0.00064 0.00000 0.07274 0.07216 2.77190 D12 -1.59583 0.00065 0.00000 0.07901 0.07858 -1.51725 D13 0.50515 0.00031 0.00000 0.05921 0.05936 0.56451 D14 -0.84124 0.00014 0.00000 0.07241 0.07234 -0.76890 D15 1.14639 0.00015 0.00000 0.07867 0.07875 1.22514 D16 -3.03583 -0.00019 0.00000 0.05888 0.05954 -2.97629 D17 0.97131 -0.00015 0.00000 0.06017 0.06121 1.03252 D18 2.95894 -0.00014 0.00000 0.06644 0.06763 3.02656 D19 -1.22328 -0.00048 0.00000 0.04664 0.04841 -1.17487 D20 -1.09891 -0.00019 0.00000 0.12329 0.12365 -0.97527 D21 1.14520 -0.00008 0.00000 0.12915 0.12952 1.27471 D22 -3.03168 -0.00082 0.00000 0.11601 0.11673 -2.91495 D23 1.01059 0.00045 0.00000 0.12207 0.12202 1.13261 D24 -3.02848 0.00057 0.00000 0.12793 0.12789 -2.90059 D25 -0.92217 -0.00018 0.00000 0.11480 0.11510 -0.80707 D26 3.07398 0.00032 0.00000 0.12195 0.12200 -3.08720 D27 -0.96509 0.00043 0.00000 0.12781 0.12787 -0.83722 D28 1.14121 -0.00031 0.00000 0.11468 0.11508 1.25630 D29 0.63259 -0.00001 0.00000 -0.00206 -0.00193 0.63066 D30 -2.75380 -0.00007 0.00000 -0.05000 -0.05051 -2.80431 D31 -2.98107 -0.00003 0.00000 0.00306 0.00368 -2.97739 D32 -0.08427 -0.00010 0.00000 -0.04487 -0.04490 -0.12917 D33 -1.18878 0.00003 0.00000 -0.01124 -0.00961 -1.19840 D34 1.70802 -0.00003 0.00000 -0.05918 -0.05819 1.64982 D35 -0.66581 0.00046 0.00000 0.06206 0.06192 -0.60389 D36 -2.86337 0.00023 0.00000 0.04051 0.04103 -2.82234 D37 1.42328 0.00004 0.00000 0.05214 0.05249 1.47577 D38 2.93322 0.00045 0.00000 0.05430 0.05373 2.98694 D39 0.73565 0.00021 0.00000 0.03276 0.03284 0.76849 D40 -1.26089 0.00002 0.00000 0.04438 0.04430 -1.21659 D41 1.11374 0.00046 0.00000 0.05559 0.05403 1.16777 D42 -1.08382 0.00023 0.00000 0.03404 0.03314 -1.05068 D43 -3.08036 0.00004 0.00000 0.04567 0.04460 -3.03576 D44 -1.31456 -0.00014 0.00000 0.12080 0.12032 -1.19423 D45 0.93278 -0.00079 0.00000 0.13011 0.12991 1.06268 D46 2.88107 0.00053 0.00000 0.10639 0.10597 2.98703 D47 2.86601 0.00049 0.00000 0.11180 0.11173 2.97774 D48 -1.16984 -0.00016 0.00000 0.12111 0.12131 -1.04853 D49 0.77845 0.00116 0.00000 0.09739 0.09737 0.87582 D50 0.79555 0.00024 0.00000 0.11898 0.11881 0.91436 D51 3.04289 -0.00041 0.00000 0.12828 0.12839 -3.11191 D52 -1.29200 0.00091 0.00000 0.10456 0.10445 -1.18756 D53 0.10449 0.00013 0.00000 -0.08566 -0.08566 0.01883 D54 2.29657 0.00002 0.00000 -0.06427 -0.06469 2.23188 D55 -1.95076 0.00000 0.00000 -0.07629 -0.07651 -2.02727 D56 -2.08290 -0.00008 0.00000 -0.09458 -0.09416 -2.17706 D57 0.10918 -0.00019 0.00000 -0.07320 -0.07319 0.03599 D58 2.14503 -0.00020 0.00000 -0.08522 -0.08500 2.06003 D59 2.17770 -0.00002 0.00000 -0.10067 -0.10039 2.07730 D60 -1.91341 -0.00013 0.00000 -0.07928 -0.07942 -1.99283 D61 0.12245 -0.00014 0.00000 -0.09131 -0.09124 0.03121 D62 0.09448 -0.00034 0.00000 -0.13767 -0.13725 -0.04277 D63 -1.72729 -0.00021 0.00000 -0.11595 -0.11468 -1.84197 D64 1.90489 -0.00001 0.00000 -0.12304 -0.12228 1.78261 D65 1.91418 -0.00042 0.00000 -0.09248 -0.09332 1.82086 D66 0.09241 -0.00029 0.00000 -0.07076 -0.07075 0.02166 D67 -2.55859 -0.00008 0.00000 -0.07786 -0.07835 -2.63694 D68 -1.78614 -0.00023 0.00000 -0.08197 -0.08240 -1.86853 D69 2.67528 -0.00010 0.00000 -0.06025 -0.05983 2.61545 D70 0.02428 0.00010 0.00000 -0.06735 -0.06743 -0.04315 D71 -1.91528 0.00012 0.00000 0.11347 0.11592 -1.79936 D72 1.19013 0.00068 0.00000 0.12571 0.12787 1.31800 D73 2.68427 -0.00002 0.00000 0.09060 0.09055 2.77482 D74 -0.49350 0.00053 0.00000 0.10284 0.10250 -0.39101 D75 0.05182 -0.00013 0.00000 0.08658 0.08602 0.13783 D76 -3.12596 0.00043 0.00000 0.09882 0.09797 -3.02799 D77 1.81549 0.00018 0.00000 0.04443 0.04161 1.85709 D78 -1.30843 0.00030 0.00000 0.05854 0.05611 -1.25232 D79 -0.09260 0.00001 0.00000 0.02617 0.02669 -0.06592 D80 3.06667 0.00014 0.00000 0.04028 0.04119 3.10786 D81 -2.77961 -0.00006 0.00000 0.01269 0.01273 -2.76688 D82 0.37967 0.00006 0.00000 0.02680 0.02723 0.40689 D83 0.12637 -0.00017 0.00000 0.02920 0.02831 0.15468 D84 -3.03101 -0.00029 0.00000 0.01659 0.01535 -3.01565 D85 -0.11170 0.00026 0.00000 -0.07114 -0.07032 -0.18202 D86 3.06194 -0.00015 0.00000 -0.08207 -0.08097 2.98097 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.463828 0.001800 NO RMS Displacement 0.093712 0.001200 NO Predicted change in Energy=-2.173192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750517 -2.327253 0.718517 2 6 0 0.485293 -1.983429 -0.610327 3 6 0 -0.888104 -0.704089 1.380987 4 6 0 0.035913 -1.672281 1.738451 5 1 0 1.643739 -2.895783 0.967286 6 1 0 0.403225 -1.732963 2.760576 7 6 0 -0.921633 -1.606506 -1.019070 8 1 0 -0.914397 -1.021462 -1.942416 9 1 0 -1.435874 -2.543767 -1.270021 10 6 0 -1.708016 -0.891200 0.120476 11 1 0 -2.145055 0.053812 -0.214825 12 1 0 -2.562315 -1.516158 0.411903 13 1 0 -1.337719 -0.080168 2.150059 14 1 0 1.138854 -2.339757 -1.402941 15 6 0 0.670841 0.778932 0.643850 16 1 0 1.051685 0.950297 1.639874 17 6 0 1.359887 0.170815 -0.409785 18 1 0 2.361133 -0.233205 -0.383915 19 6 0 0.833534 0.735020 -1.670689 20 6 0 -0.244851 1.769096 0.030372 21 8 0 -0.207386 1.594953 -1.354347 22 8 0 -0.954064 2.594939 0.529986 23 8 0 1.153814 0.526746 -2.814001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397993 0.000000 3 C 2.399710 2.736469 0.000000 4 C 1.407093 2.411537 1.385274 0.000000 5 H 1.087639 2.159456 3.374152 2.162581 0.000000 6 H 2.154947 3.381191 2.151599 1.087815 2.471217 7 C 2.516898 1.512807 2.564324 2.919785 3.491272 8 H 3.399646 2.158466 3.338626 3.856869 4.303895 9 H 2.963354 2.107144 3.272967 3.460715 3.822757 10 C 2.909345 2.556881 1.515307 2.503841 3.996211 11 H 3.863281 3.350449 2.168169 3.398721 4.944943 12 H 3.424433 3.248263 2.097990 2.921454 4.461245 13 H 3.385178 3.816478 1.087613 2.142687 4.267989 14 H 2.156745 1.087358 3.812378 3.395636 2.486373 15 C 3.108103 3.039412 2.274429 2.758573 3.815058 16 H 3.417884 3.740448 2.562576 2.814147 3.949080 17 C 2.807978 2.333645 3.004294 3.124872 3.373562 18 H 2.862599 2.575523 3.727486 3.461506 3.070784 19 C 3.884934 2.938640 3.787848 4.248944 4.560490 20 C 4.271344 3.876216 2.890429 3.852199 5.119148 21 O 4.538507 3.719972 3.637447 4.505487 5.383619 22 O 5.212400 4.932902 3.407659 4.544184 6.089979 23 O 4.559237 3.406476 4.825174 5.177860 5.123657 6 7 8 9 10 6 H 0.000000 7 C 4.007115 0.000000 8 H 4.935636 1.093113 0.000000 9 H 4.503932 1.098125 1.743980 0.000000 10 C 3.483681 1.558405 2.214118 2.176814 0.000000 11 H 4.305730 2.213646 2.378088 2.892023 1.093836 12 H 3.789155 2.178918 2.916021 2.270180 1.097876 13 H 2.476964 3.542063 4.220614 4.216148 2.216777 14 H 4.271326 2.220500 2.498955 2.586215 3.538896 15 C 3.295719 3.315356 3.527488 4.375097 2.953340 16 H 2.979321 4.183445 4.537193 5.183042 3.649059 17 C 3.819785 2.955576 2.990460 3.990643 3.289540 18 H 3.996310 3.614682 3.712058 4.532233 4.152750 19 C 5.090404 2.997992 2.492855 4.007641 3.508893 20 C 4.487587 3.599173 3.482442 4.659436 3.037457 21 O 5.327332 3.297256 2.773323 4.318020 3.256985 22 O 5.054552 4.478031 4.380948 5.466120 3.590168 23 O 6.061813 3.475632 2.726556 4.303302 4.337256 11 12 13 14 15 11 H 0.000000 12 H 1.741179 0.000000 13 H 2.502482 2.565714 0.000000 14 H 4.233775 4.203644 4.884973 0.000000 15 C 3.031895 3.971717 2.653493 3.759602 0.000000 16 H 3.802991 4.544481 2.651678 4.482273 1.080034 17 C 3.512309 4.347955 3.727314 2.708908 1.398119 18 H 4.518484 5.149722 4.486195 2.640064 2.222118 19 C 3.384608 4.575673 4.469561 3.101477 2.320665 20 C 2.571594 4.038453 3.017815 4.566366 1.481645 21 O 2.725470 4.283030 4.045311 4.158926 2.330228 22 O 2.903537 4.416055 3.150876 5.698047 2.439500 23 O 4.226336 5.328183 5.587304 3.195020 3.500513 16 17 18 19 20 16 H 0.000000 17 C 2.214426 0.000000 18 H 2.685340 1.079998 0.000000 19 C 3.324719 1.478260 2.219641 0.000000 20 C 2.223047 2.307255 3.312401 2.264031 0.000000 21 O 3.311525 2.318773 3.298665 1.386748 1.396129 22 O 2.821299 3.480505 4.452432 3.390837 1.197753 23 O 4.475134 2.439140 2.817883 1.205454 3.404432 21 22 23 21 O 0.000000 22 O 2.260135 0.000000 23 O 2.263740 4.461258 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 2.365105 -0.580409 -0.733190 2 6 0 1.481223 -1.337891 0.040992 3 6 0 1.335410 1.391828 0.166040 4 6 0 2.291490 0.822811 -0.659257 5 1 0 2.918673 -1.048068 -1.544249 6 1 0 2.778095 1.416502 -1.430026 7 6 0 1.063513 -0.836383 1.405760 8 1 0 0.127275 -1.303888 1.721660 9 1 0 1.822586 -1.191939 2.115173 10 6 0 0.995070 0.718733 1.480295 11 1 0 0.034442 1.067754 1.869981 12 1 0 1.744169 1.075325 2.199339 13 1 0 1.157650 2.463958 0.123145 14 1 0 1.395386 -2.408835 -0.126518 15 6 0 -0.428870 0.728870 -1.107079 16 1 0 -0.161612 1.395396 -1.913794 17 6 0 -0.410273 -0.668447 -1.150640 18 1 0 -0.111117 -1.288585 -1.982703 19 6 0 -1.441054 -1.157149 -0.210473 20 6 0 -1.520104 1.105271 -0.178207 21 8 0 -1.989656 -0.058453 0.433711 22 8 0 -1.979972 2.176438 0.096994 23 8 0 -1.792197 -2.280614 0.049614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1977918 0.8598436 0.6648489 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1604146161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997872 -0.046559 -0.000453 -0.045640 Ang= -7.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678701904 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002172673 0.002510541 -0.007379155 2 6 0.001348928 -0.001978288 0.007524173 3 6 -0.004542710 0.002675196 0.000445686 4 6 0.006384502 -0.002744516 -0.000836409 5 1 -0.000169777 -0.000107493 -0.000128555 6 1 -0.001385359 -0.000465221 0.000499338 7 6 -0.000357029 -0.000871404 0.000843832 8 1 -0.000093982 0.000029782 0.000046468 9 1 0.000265546 0.000001104 -0.000531676 10 6 -0.000740371 -0.000710353 0.000711450 11 1 0.001256855 0.000273600 0.000080310 12 1 -0.000274763 0.000044538 -0.000355992 13 1 0.000258933 0.000223789 0.000058591 14 1 -0.000063714 -0.000423238 0.000268836 15 6 0.001733067 0.001611071 -0.004757251 16 1 -0.000511429 0.000101919 0.000307620 17 6 0.000344900 -0.000666234 0.000835815 18 1 -0.000125995 -0.000199844 0.000515567 19 6 0.004576189 -0.005131082 -0.004255357 20 6 0.000821871 -0.003742818 0.000694426 21 8 -0.002294246 0.004963030 -0.002124385 22 8 -0.004126754 0.004248480 0.004557766 23 8 -0.000131991 0.000357440 0.002978900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007524173 RMS 0.002476022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007421165 RMS 0.001216840 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 11 15 16 17 18 21 22 23 24 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 --- -0.03767 0.00153 0.00270 0.00449 0.00781 Eigenvalues --- 0.01302 0.01382 0.01442 0.01591 0.02071 Eigenvalues --- 0.02356 0.02700 0.02806 0.03036 0.03264 Eigenvalues --- 0.03654 0.04006 0.04184 0.04312 0.04504 Eigenvalues --- 0.04617 0.05020 0.05057 0.05139 0.06480 Eigenvalues --- 0.07489 0.07845 0.08219 0.08578 0.08756 Eigenvalues --- 0.09727 0.10379 0.10682 0.11174 0.12062 Eigenvalues --- 0.12743 0.14921 0.17251 0.18426 0.21366 Eigenvalues --- 0.23058 0.24339 0.26062 0.29079 0.30306 Eigenvalues --- 0.33043 0.36911 0.38001 0.38538 0.38710 Eigenvalues --- 0.38834 0.39231 0.39418 0.39501 0.39576 Eigenvalues --- 0.39786 0.39918 0.40007 0.40830 0.43311 Eigenvalues --- 0.54369 0.62207 0.63839 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 0.58832 0.54923 -0.14602 0.14341 -0.14134 D35 D69 D67 D12 D4 1 0.13624 0.12301 -0.12217 -0.12175 0.11790 RFO step: Lambda0=6.900493485D-05 Lambda=-1.32075914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334174 RMS(Int)= 0.00035709 Iteration 2 RMS(Cart)= 0.00041868 RMS(Int)= 0.00011167 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64182 -0.00742 0.00000 -0.01196 -0.01199 2.62983 R2 2.65902 -0.00105 0.00000 -0.00712 -0.00711 2.65191 R3 2.05534 -0.00011 0.00000 0.00012 0.00012 2.05546 R4 2.85879 0.00033 0.00000 0.00264 0.00264 2.86143 R5 2.05481 -0.00009 0.00000 0.00012 0.00012 2.05493 R6 4.40995 0.00102 0.00000 -0.06295 -0.06300 4.34694 R7 2.61779 0.00374 0.00000 0.01603 0.01607 2.63386 R8 2.86351 -0.00077 0.00000 -0.00101 -0.00103 2.86248 R9 2.05529 0.00006 0.00000 -0.00036 -0.00036 2.05493 R10 4.29805 0.00069 0.00000 0.00869 0.00876 4.30681 R11 2.05567 0.00003 0.00000 -0.00010 -0.00010 2.05557 R12 2.06568 -0.00002 0.00000 0.00036 0.00036 2.06605 R13 2.07516 0.00000 0.00000 -0.00036 -0.00036 2.07480 R14 2.94496 0.00016 0.00000 -0.00038 -0.00042 2.94454 R15 2.06705 -0.00029 0.00000 -0.00069 -0.00069 2.06636 R16 2.07468 0.00009 0.00000 0.00012 0.00012 2.07481 R17 2.04097 0.00012 0.00000 0.00029 0.00029 2.04126 R18 2.64206 -0.00018 0.00000 -0.00193 -0.00192 2.64014 R19 2.79990 0.00061 0.00000 -0.00331 -0.00339 2.79651 R20 2.04090 -0.00003 0.00000 0.00018 0.00018 2.04108 R21 2.79351 -0.00008 0.00000 0.00122 0.00130 2.79480 R22 2.62057 0.00629 0.00000 0.02988 0.02995 2.65053 R23 2.27798 -0.00292 0.00000 -0.00742 -0.00742 2.27056 R24 2.63830 0.00335 0.00000 0.01000 0.00996 2.64826 R25 2.26343 0.00728 0.00000 0.00911 0.00911 2.27253 A1 2.06936 0.00150 0.00000 0.00130 0.00132 2.07068 A2 2.09644 -0.00079 0.00000 0.00127 0.00128 2.09772 A3 2.08817 -0.00066 0.00000 -0.00117 -0.00122 2.08696 A4 2.08810 0.00056 0.00000 -0.00334 -0.00343 2.08467 A5 2.09238 -0.00076 0.00000 -0.00482 -0.00491 2.08747 A6 1.64511 0.00056 0.00000 0.00754 0.00752 1.65263 A7 2.03050 0.00009 0.00000 -0.00176 -0.00193 2.02858 A8 1.71304 -0.00031 0.00000 0.01181 0.01176 1.72479 A9 1.71115 -0.00001 0.00000 0.00532 0.00544 1.71659 A10 2.08205 -0.00096 0.00000 -0.00293 -0.00289 2.07916 A11 2.08773 0.00064 0.00000 0.00102 0.00097 2.08870 A12 1.65305 -0.00033 0.00000 0.00093 0.00084 1.65389 A13 2.02125 0.00040 0.00000 0.00661 0.00657 2.02782 A14 1.75360 0.00037 0.00000 -0.01389 -0.01391 1.73968 A15 1.70972 -0.00021 0.00000 0.00232 0.00240 1.71212 A16 2.06808 -0.00070 0.00000 0.00012 0.00003 2.06811 A17 2.07559 0.00109 0.00000 0.01315 0.01295 2.08855 A18 2.10213 -0.00028 0.00000 -0.00404 -0.00432 2.09780 A19 1.93416 -0.00003 0.00000 -0.00066 -0.00068 1.93348 A20 1.85939 -0.00020 0.00000 -0.00036 -0.00039 1.85900 A21 1.96718 0.00022 0.00000 0.00240 0.00244 1.96961 A22 1.84094 -0.00010 0.00000 -0.00105 -0.00103 1.83991 A23 1.95556 -0.00016 0.00000 -0.00688 -0.00692 1.94864 A24 1.89923 0.00025 0.00000 0.00689 0.00692 1.90615 A25 1.97351 -0.00060 0.00000 -0.00327 -0.00331 1.97020 A26 1.94389 -0.00037 0.00000 -0.00914 -0.00920 1.93469 A27 1.84473 0.00071 0.00000 0.01079 0.01080 1.85552 A28 1.95413 0.00050 0.00000 -0.00519 -0.00532 1.94881 A29 1.90231 -0.00031 0.00000 0.00338 0.00342 1.90573 A30 1.83616 0.00014 0.00000 0.00549 0.00553 1.84169 A31 1.61708 -0.00001 0.00000 -0.02937 -0.02934 1.58774 A32 1.87385 -0.00035 0.00000 0.00025 -0.00010 1.87375 A33 1.71766 -0.00060 0.00000 0.01583 0.01588 1.73354 A34 2.20212 -0.00060 0.00000 0.00392 0.00390 2.20603 A35 2.08718 -0.00127 0.00000 -0.01047 -0.01036 2.07683 A36 1.85795 0.00229 0.00000 0.01543 0.01518 1.87314 A37 1.85623 0.00002 0.00000 0.00486 0.00469 1.86092 A38 1.57497 -0.00033 0.00000 0.01134 0.01147 1.58644 A39 1.71690 0.00071 0.00000 0.01644 0.01649 1.73339 A40 2.21625 -0.00002 0.00000 -0.00986 -0.00993 2.20632 A41 1.87687 0.00000 0.00000 -0.00322 -0.00344 1.87343 A42 2.08669 -0.00013 0.00000 -0.00229 -0.00256 2.08413 A43 1.88532 -0.00002 0.00000 0.00090 0.00075 1.88608 A44 2.27634 -0.00067 0.00000 0.00042 0.00047 2.27681 A45 2.12108 0.00070 0.00000 -0.00101 -0.00096 2.12012 A46 1.88675 -0.00090 0.00000 -0.00091 -0.00132 1.88544 A47 2.28367 -0.00141 0.00000 -0.00798 -0.00779 2.27588 A48 2.11251 0.00233 0.00000 0.00905 0.00924 2.12176 A49 1.90048 -0.00115 0.00000 -0.00276 -0.00319 1.89729 D1 -0.60256 -0.00016 0.00000 -0.01436 -0.01438 -0.61693 D2 2.95247 0.00010 0.00000 0.01310 0.01303 2.96550 D3 1.17564 -0.00008 0.00000 0.00327 0.00314 1.17878 D4 2.79715 -0.00029 0.00000 -0.02026 -0.02026 2.77689 D5 0.06899 -0.00003 0.00000 0.00719 0.00714 0.07614 D6 -1.70783 -0.00021 0.00000 -0.00263 -0.00275 -1.71058 D7 -0.01299 0.00006 0.00000 0.01085 0.01087 -0.00211 D8 -2.86574 -0.00031 0.00000 -0.02322 -0.02337 -2.88911 D9 2.87174 0.00016 0.00000 0.01708 0.01710 2.88884 D10 0.01899 -0.00020 0.00000 -0.01698 -0.01715 0.00184 D11 2.77190 0.00032 0.00000 0.00441 0.00439 2.77629 D12 -1.51725 0.00007 0.00000 0.00264 0.00261 -1.51463 D13 0.56451 0.00038 0.00000 0.01225 0.01228 0.57678 D14 -0.76890 -0.00014 0.00000 -0.02279 -0.02279 -0.79169 D15 1.22514 -0.00038 0.00000 -0.02456 -0.02457 1.20057 D16 -2.97629 -0.00008 0.00000 -0.01495 -0.01490 -2.99119 D17 1.03252 -0.00029 0.00000 -0.01075 -0.01067 1.02185 D18 3.02656 -0.00053 0.00000 -0.01252 -0.01245 3.01412 D19 -1.17487 -0.00023 0.00000 -0.00291 -0.00278 -1.17765 D20 -0.97527 -0.00066 0.00000 -0.03154 -0.03159 -1.00686 D21 1.27471 -0.00080 0.00000 -0.03660 -0.03662 1.23809 D22 -2.91495 -0.00093 0.00000 -0.03550 -0.03543 -2.95038 D23 1.13261 -0.00002 0.00000 -0.03135 -0.03134 1.10127 D24 -2.90059 -0.00016 0.00000 -0.03641 -0.03637 -2.93697 D25 -0.80707 -0.00029 0.00000 -0.03531 -0.03518 -0.84225 D26 -3.08720 0.00000 0.00000 -0.02910 -0.02913 -3.11634 D27 -0.83722 -0.00014 0.00000 -0.03416 -0.03417 -0.87139 D28 1.25630 -0.00027 0.00000 -0.03306 -0.03297 1.22332 D29 0.63066 -0.00011 0.00000 -0.00370 -0.00365 0.62701 D30 -2.80431 0.00050 0.00000 0.03384 0.03374 -2.77057 D31 -2.97739 0.00020 0.00000 0.00920 0.00925 -2.96813 D32 -0.12917 0.00081 0.00000 0.04674 0.04664 -0.08253 D33 -1.19840 -0.00011 0.00000 0.01268 0.01276 -1.18563 D34 1.64982 0.00049 0.00000 0.05022 0.05015 1.69997 D35 -0.60389 0.00071 0.00000 0.00312 0.00308 -0.60081 D36 -2.82234 0.00084 0.00000 0.02041 0.02038 -2.80196 D37 1.47577 0.00046 0.00000 0.01238 0.01239 1.48816 D38 2.98694 0.00033 0.00000 -0.00797 -0.00804 2.97890 D39 0.76849 0.00046 0.00000 0.00932 0.00926 0.77775 D40 -1.21659 0.00008 0.00000 0.00129 0.00128 -1.21532 D41 1.16777 0.00025 0.00000 -0.00514 -0.00520 1.16257 D42 -1.05068 0.00037 0.00000 0.01215 0.01210 -1.03858 D43 -3.03576 -0.00001 0.00000 0.00412 0.00411 -3.03165 D44 -1.19423 -0.00076 0.00000 -0.02954 -0.02962 -1.22386 D45 1.06268 -0.00153 0.00000 -0.03816 -0.03797 1.02471 D46 2.98703 0.00062 0.00000 -0.01525 -0.01525 2.97179 D47 2.97774 0.00024 0.00000 -0.02387 -0.02403 2.95372 D48 -1.04853 -0.00053 0.00000 -0.03249 -0.03237 -1.08090 D49 0.87582 0.00162 0.00000 -0.00958 -0.00965 0.86618 D50 0.91436 -0.00022 0.00000 -0.02789 -0.02802 0.88634 D51 -3.11191 -0.00099 0.00000 -0.03650 -0.03636 3.13492 D52 -1.18756 0.00116 0.00000 -0.01359 -0.01364 -1.20120 D53 0.01883 0.00028 0.00000 -0.00395 -0.00397 0.01486 D54 2.23188 -0.00031 0.00000 -0.02342 -0.02345 2.20843 D55 -2.02727 -0.00004 0.00000 -0.01762 -0.01766 -2.04493 D56 -2.17706 0.00027 0.00000 0.00057 0.00058 -2.17648 D57 0.03599 -0.00032 0.00000 -0.01890 -0.01890 0.01709 D58 2.06003 -0.00005 0.00000 -0.01310 -0.01311 2.04692 D59 2.07730 0.00033 0.00000 0.00157 0.00161 2.07891 D60 -1.99283 -0.00026 0.00000 -0.01789 -0.01787 -2.01071 D61 0.03121 0.00001 0.00000 -0.01210 -0.01209 0.01912 D62 -0.04277 -0.00012 0.00000 0.03312 0.03319 -0.00958 D63 -1.84197 0.00031 0.00000 0.01853 0.01872 -1.82325 D64 1.78261 0.00068 0.00000 0.05220 0.05219 1.83480 D65 1.82086 -0.00076 0.00000 -0.00430 -0.00442 1.81644 D66 0.02166 -0.00033 0.00000 -0.01888 -0.01889 0.00277 D67 -2.63694 0.00004 0.00000 0.01479 0.01458 -2.62236 D68 -1.86853 -0.00023 0.00000 0.00917 0.00923 -1.85930 D69 2.61545 0.00021 0.00000 -0.00542 -0.00524 2.61022 D70 -0.04315 0.00058 0.00000 0.02825 0.02824 -0.01491 D71 -1.79936 -0.00099 0.00000 -0.05847 -0.05859 -1.85795 D72 1.31800 -0.00027 0.00000 -0.05065 -0.05074 1.26726 D73 2.77482 -0.00033 0.00000 -0.03105 -0.03123 2.74360 D74 -0.39101 0.00039 0.00000 -0.02322 -0.02338 -0.41438 D75 0.13783 -0.00097 0.00000 -0.04810 -0.04822 0.08961 D76 -3.02799 -0.00025 0.00000 -0.04028 -0.04037 -3.06837 D77 1.85709 0.00031 0.00000 0.01188 0.01190 1.86899 D78 -1.25232 -0.00019 0.00000 0.00012 0.00003 -1.25229 D79 -0.06592 0.00001 0.00000 0.00107 0.00130 -0.06462 D80 3.10786 -0.00049 0.00000 -0.01069 -0.01057 3.09728 D81 -2.76688 0.00031 0.00000 0.03423 0.03438 -2.73250 D82 0.40689 -0.00019 0.00000 0.02248 0.02251 0.42940 D83 0.15468 -0.00077 0.00000 -0.03268 -0.03271 0.12196 D84 -3.01565 -0.00035 0.00000 -0.02215 -0.02210 -3.03775 D85 -0.18202 0.00133 0.00000 0.05120 0.05092 -0.13110 D86 2.98097 0.00075 0.00000 0.04455 0.04417 3.02514 Item Value Threshold Converged? Maximum Force 0.007421 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.119653 0.001800 NO RMS Displacement 0.023364 0.001200 NO Predicted change in Energy=-6.661436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756650 -2.322502 0.707117 2 6 0 0.484113 -1.964537 -0.609798 3 6 0 -0.886694 -0.709621 1.397191 4 6 0 0.053341 -1.680609 1.737972 5 1 0 1.647269 -2.900338 0.943756 6 1 0 0.405556 -1.764941 2.763669 7 6 0 -0.931376 -1.598715 -1.003979 8 1 0 -0.937120 -1.003644 -1.921133 9 1 0 -1.436086 -2.538796 -1.262787 10 6 0 -1.716081 -0.894332 0.143198 11 1 0 -2.142749 0.057493 -0.184925 12 1 0 -2.573491 -1.517496 0.429536 13 1 0 -1.324059 -0.087502 2.174470 14 1 0 1.127389 -2.325623 -1.408736 15 6 0 0.653367 0.780730 0.621814 16 1 0 1.013548 0.958233 1.624592 17 6 0 1.354499 0.155566 -0.412342 18 1 0 2.357005 -0.242729 -0.358051 19 6 0 0.870208 0.732671 -1.685015 20 6 0 -0.258798 1.767575 0.002099 21 8 0 -0.168640 1.627468 -1.389360 22 8 0 -0.995960 2.572236 0.507366 23 8 0 1.217131 0.526005 -2.816651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391647 0.000000 3 C 2.403782 2.735312 0.000000 4 C 1.403329 2.403789 1.393777 0.000000 5 H 1.087701 2.154574 3.380209 2.158500 0.000000 6 H 2.159526 3.380280 2.156589 1.087761 2.478520 7 C 2.510209 1.514203 2.560879 2.914562 3.483863 8 H 3.393515 2.159356 3.331706 3.850759 4.299315 9 H 2.955570 2.107920 3.274628 3.458240 3.808755 10 C 2.910683 2.559921 1.514760 2.508464 3.997134 11 H 3.855727 3.342084 2.160840 3.397255 4.938312 12 H 3.437285 3.260215 2.105778 2.939193 4.471184 13 H 3.387875 3.813777 1.087420 2.150756 4.272644 14 H 2.148089 1.087423 3.813295 3.386944 2.476851 15 C 3.106121 3.013637 2.279066 2.768398 3.826453 16 H 3.416282 3.716906 2.538576 2.810399 3.969095 17 C 2.784139 2.300304 3.007641 3.112620 3.356079 18 H 2.832167 2.556506 3.717586 3.430405 3.043240 19 C 3.881915 2.929179 3.829739 4.267086 4.551155 20 C 4.272811 3.854218 2.911534 3.873068 5.129251 21 O 4.566579 3.733136 3.707082 4.557725 5.407586 22 O 5.202884 4.901120 3.402104 4.549958 6.093124 23 O 4.554445 3.407391 4.869221 5.193086 5.105439 6 7 8 9 10 6 H 0.000000 7 C 4.001274 0.000000 8 H 4.932518 1.093304 0.000000 9 H 4.494757 1.097936 1.743295 0.000000 10 C 3.482266 1.558183 2.209116 2.181617 0.000000 11 H 4.302248 2.209366 2.365158 2.898598 1.093472 12 H 3.792642 2.181308 2.909879 2.280504 1.097941 13 H 2.480428 3.541257 4.214618 4.223283 2.220523 14 H 4.271343 2.220526 2.504472 2.576460 3.541527 15 C 3.336074 3.288825 3.490017 4.351641 2.940950 16 H 3.013773 4.150916 4.497359 5.154306 3.616269 17 C 3.830912 2.941557 2.978546 3.971171 3.292320 18 H 3.983769 3.615158 3.724712 4.525263 4.155222 19 C 5.122963 3.024049 2.517335 4.024892 3.560673 20 C 4.532803 3.577214 3.440726 4.640126 3.037981 21 O 5.393125 3.337446 2.792149 4.356626 3.332084 22 O 5.085888 4.436796 4.322960 5.426766 3.559253 23 O 6.086630 3.523677 2.789727 4.341320 4.402476 11 12 13 14 15 11 H 0.000000 12 H 1.744618 0.000000 13 H 2.501604 2.578907 0.000000 14 H 4.227382 4.210561 4.884480 0.000000 15 C 2.998694 3.966286 2.659846 3.741290 0.000000 16 H 3.748053 4.519319 2.619223 4.471884 1.080186 17 C 3.506007 4.351667 3.731669 2.683407 1.397103 18 H 4.513080 5.153165 4.470793 2.637108 2.215849 19 C 3.432790 4.625326 4.514766 3.081498 2.317496 20 C 2.551202 4.041311 3.048817 4.546013 1.479850 21 O 2.795102 4.356890 4.120315 4.160168 2.331841 22 O 2.849267 4.384127 3.156119 5.671779 2.437801 23 O 4.293517 5.392814 5.634299 3.181518 3.493674 16 17 18 19 20 16 H 0.000000 17 C 2.215768 0.000000 18 H 2.679191 1.080094 0.000000 19 C 3.320380 1.478946 2.218739 0.000000 20 C 2.215036 2.317987 3.318653 2.278604 0.000000 21 O 3.305957 2.332598 3.307585 1.402598 1.401398 22 O 2.809150 3.494398 4.462662 3.416594 1.202573 23 O 4.466868 2.436554 2.816909 1.201528 3.415438 21 22 23 21 O 0.000000 22 O 2.274777 0.000000 23 O 2.273927 4.487084 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 2.342001 -0.670128 -0.711811 2 6 0 1.432047 -1.359344 0.084208 3 6 0 1.388340 1.375440 0.115445 4 6 0 2.321834 0.732967 -0.695994 5 1 0 2.885298 -1.190381 -1.497469 6 1 0 2.847789 1.287701 -1.469858 7 6 0 1.045625 -0.792843 1.434232 8 1 0 0.092426 -1.209060 1.771112 9 1 0 1.793008 -1.157411 2.151152 10 6 0 1.032091 0.765139 1.455265 11 1 0 0.077794 1.155560 1.819368 12 1 0 1.786979 1.123025 2.167682 13 1 0 1.243868 2.449306 0.023674 14 1 0 1.319483 -2.434224 -0.036009 15 6 0 -0.416235 0.703420 -1.103588 16 1 0 -0.131807 1.354089 -1.917549 17 6 0 -0.412134 -0.693594 -1.118775 18 1 0 -0.121754 -1.324936 -1.945631 19 6 0 -1.475896 -1.147538 -0.197023 20 6 0 -1.497041 1.130948 -0.187599 21 8 0 -2.035125 -0.015152 0.413097 22 8 0 -1.904226 2.230951 0.077687 23 8 0 -1.855258 -2.255860 0.070138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1952055 0.8569615 0.6601563 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9538487705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.012959 0.000103 0.012357 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679299658 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109244 -0.000033062 -0.000123735 2 6 0.000149521 0.000122444 0.000536295 3 6 0.001301334 -0.001133115 0.000227163 4 6 -0.000977048 0.001084684 -0.000428107 5 1 0.000007892 -0.000037938 -0.000114020 6 1 -0.000055584 -0.000004787 -0.000052889 7 6 0.000012724 -0.000035716 -0.000001379 8 1 0.000036103 -0.000111590 -0.000157045 9 1 0.000003352 -0.000003417 -0.000006731 10 6 0.000077791 0.000033103 0.000206662 11 1 0.000079029 0.000093619 -0.000007207 12 1 -0.000092518 0.000156850 -0.000085995 13 1 -0.000141157 -0.000194030 0.000066873 14 1 -0.000139529 -0.000030731 -0.000091010 15 6 -0.000478048 0.000841162 0.000969707 16 1 0.000324622 0.000143563 -0.000151464 17 6 -0.000178315 -0.000593806 -0.000397722 18 1 -0.000045054 -0.000094343 -0.000131172 19 6 -0.000466790 0.000822478 0.001030777 20 6 -0.000450216 0.000512514 -0.000707430 21 8 0.000656570 -0.000527113 0.000870715 22 8 0.000360601 -0.000942815 -0.000553581 23 8 0.000123963 -0.000067954 -0.000898704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301334 RMS 0.000467683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313980 RMS 0.000214120 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 11 12 15 16 17 18 20 21 22 24 25 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 --- -0.03729 0.00145 0.00205 0.00518 0.00798 Eigenvalues --- 0.01296 0.01384 0.01514 0.01594 0.02092 Eigenvalues --- 0.02393 0.02710 0.02815 0.03026 0.03313 Eigenvalues --- 0.03644 0.04091 0.04259 0.04321 0.04479 Eigenvalues --- 0.04632 0.05017 0.05076 0.05145 0.06488 Eigenvalues --- 0.07504 0.07849 0.08205 0.08685 0.08785 Eigenvalues --- 0.09795 0.10393 0.10714 0.11250 0.12140 Eigenvalues --- 0.12739 0.14944 0.17305 0.18451 0.21845 Eigenvalues --- 0.23113 0.24340 0.26190 0.29081 0.30454 Eigenvalues --- 0.33469 0.37127 0.38164 0.38581 0.38724 Eigenvalues --- 0.38839 0.39234 0.39419 0.39515 0.39588 Eigenvalues --- 0.39817 0.39938 0.40026 0.40925 0.43456 Eigenvalues --- 0.54533 0.62451 0.63880 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D13 D1 1 0.59114 0.54725 -0.14717 -0.14432 0.14315 D35 D67 D12 D4 D11 1 0.13350 -0.12894 -0.12459 0.11833 -0.11760 RFO step: Lambda0=4.200320060D-07 Lambda=-1.08721143D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01607045 RMS(Int)= 0.00012649 Iteration 2 RMS(Cart)= 0.00014752 RMS(Int)= 0.00004260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62983 -0.00030 0.00000 0.00066 0.00066 2.63049 R2 2.65191 0.00018 0.00000 -0.00044 -0.00048 2.65143 R3 2.05546 0.00000 0.00000 -0.00009 -0.00009 2.05537 R4 2.86143 -0.00017 0.00000 0.00157 0.00160 2.86303 R5 2.05493 -0.00001 0.00000 0.00014 0.00014 2.05508 R6 4.34694 -0.00011 0.00000 -0.04882 -0.04882 4.29812 R7 2.63386 -0.00131 0.00000 -0.00827 -0.00830 2.62556 R8 2.86248 -0.00009 0.00000 -0.00117 -0.00116 2.86133 R9 2.05493 -0.00001 0.00000 0.00003 0.00003 2.05496 R10 4.30681 -0.00001 0.00000 0.04058 0.04057 4.34738 R11 2.05557 -0.00007 0.00000 -0.00023 -0.00023 2.05534 R12 2.06605 0.00007 0.00000 0.00018 0.00018 2.06623 R13 2.07480 0.00000 0.00000 -0.00024 -0.00024 2.07456 R14 2.94454 -0.00007 0.00000 -0.00102 -0.00096 2.94358 R15 2.06636 0.00005 0.00000 -0.00007 -0.00007 2.06630 R16 2.07481 -0.00004 0.00000 0.00007 0.00007 2.07488 R17 2.04126 -0.00001 0.00000 -0.00047 -0.00047 2.04079 R18 2.64014 0.00039 0.00000 0.00313 0.00309 2.64323 R19 2.79651 -0.00011 0.00000 -0.00138 -0.00141 2.79510 R20 2.04108 -0.00001 0.00000 0.00033 0.00033 2.04141 R21 2.79480 -0.00011 0.00000 0.00284 0.00286 2.79767 R22 2.65053 -0.00075 0.00000 -0.00894 -0.00891 2.64161 R23 2.27056 0.00089 0.00000 0.00240 0.00240 2.27296 R24 2.64826 -0.00085 0.00000 -0.00323 -0.00323 2.64503 R25 2.27253 -0.00108 0.00000 -0.00153 -0.00153 2.27100 A1 2.07068 -0.00009 0.00000 -0.00230 -0.00227 2.06841 A2 2.09772 -0.00007 0.00000 -0.00116 -0.00118 2.09654 A3 2.08696 0.00017 0.00000 0.00289 0.00287 2.08983 A4 2.08467 0.00000 0.00000 -0.00318 -0.00326 2.08142 A5 2.08747 0.00013 0.00000 -0.00027 -0.00035 2.08711 A6 1.65263 0.00004 0.00000 0.00581 0.00585 1.65848 A7 2.02858 -0.00015 0.00000 -0.00437 -0.00440 2.02418 A8 1.72479 -0.00003 0.00000 0.01043 0.01038 1.73517 A9 1.71659 0.00002 0.00000 0.00209 0.00214 1.71873 A10 2.07916 0.00007 0.00000 0.00498 0.00494 2.08409 A11 2.08870 0.00002 0.00000 0.00019 0.00015 2.08885 A12 1.65389 0.00018 0.00000 -0.00074 -0.00070 1.65319 A13 2.02782 -0.00011 0.00000 -0.00135 -0.00132 2.02651 A14 1.73968 -0.00010 0.00000 -0.01436 -0.01441 1.72528 A15 1.71212 -0.00002 0.00000 0.00642 0.00644 1.71856 A16 2.06811 0.00017 0.00000 0.00210 0.00209 2.07021 A17 2.08855 -0.00005 0.00000 0.00110 0.00107 2.08962 A18 2.09780 -0.00011 0.00000 -0.00064 -0.00066 2.09714 A19 1.93348 -0.00006 0.00000 -0.00021 -0.00020 1.93328 A20 1.85900 0.00009 0.00000 -0.00049 -0.00049 1.85851 A21 1.96961 -0.00014 0.00000 -0.00056 -0.00058 1.96903 A22 1.83991 -0.00006 0.00000 -0.00046 -0.00047 1.83944 A23 1.94864 0.00020 0.00000 0.00073 0.00072 1.94936 A24 1.90615 -0.00002 0.00000 0.00098 0.00099 1.90714 A25 1.97020 0.00005 0.00000 -0.00074 -0.00077 1.96942 A26 1.93469 -0.00005 0.00000 -0.00173 -0.00172 1.93298 A27 1.85552 0.00003 0.00000 0.00263 0.00264 1.85817 A28 1.94881 0.00006 0.00000 0.00106 0.00106 1.94987 A29 1.90573 -0.00007 0.00000 0.00001 0.00003 1.90576 A30 1.84169 -0.00002 0.00000 -0.00115 -0.00115 1.84054 A31 1.58774 0.00012 0.00000 -0.00200 -0.00200 1.58574 A32 1.87375 -0.00019 0.00000 -0.01225 -0.01234 1.86140 A33 1.73354 0.00004 0.00000 0.00336 0.00343 1.73697 A34 2.20603 -0.00001 0.00000 -0.00075 -0.00075 2.20528 A35 2.07683 0.00027 0.00000 0.00836 0.00837 2.08520 A36 1.87314 -0.00022 0.00000 -0.00109 -0.00119 1.87194 A37 1.86092 0.00001 0.00000 0.01114 0.01106 1.87197 A38 1.58644 0.00002 0.00000 0.01028 0.01033 1.59676 A39 1.73339 0.00007 0.00000 -0.00060 -0.00052 1.73287 A40 2.20632 0.00003 0.00000 -0.00332 -0.00343 2.20289 A41 1.87343 -0.00010 0.00000 -0.00154 -0.00167 1.87176 A42 2.08413 0.00002 0.00000 -0.00657 -0.00663 2.07750 A43 1.88608 -0.00014 0.00000 -0.00010 -0.00013 1.88595 A44 2.27681 0.00026 0.00000 -0.00056 -0.00054 2.27627 A45 2.12012 -0.00012 0.00000 0.00060 0.00062 2.12074 A46 1.88544 -0.00003 0.00000 0.00119 0.00106 1.88650 A47 2.27588 0.00014 0.00000 0.00180 0.00185 2.27772 A48 2.12176 -0.00011 0.00000 -0.00308 -0.00303 2.11872 A49 1.89729 0.00049 0.00000 0.00375 0.00368 1.90097 D1 -0.61693 0.00001 0.00000 -0.01070 -0.01069 -0.62763 D2 2.96550 0.00008 0.00000 0.01015 0.01015 2.97565 D3 1.17878 0.00000 0.00000 0.00427 0.00421 1.18299 D4 2.77689 -0.00004 0.00000 -0.00857 -0.00855 2.76834 D5 0.07614 0.00003 0.00000 0.01228 0.01229 0.08843 D6 -1.71058 -0.00005 0.00000 0.00640 0.00635 -1.70423 D7 -0.00211 0.00000 0.00000 0.01037 0.01038 0.00827 D8 -2.88911 -0.00007 0.00000 -0.00068 -0.00066 -2.88977 D9 2.88884 0.00002 0.00000 0.00766 0.00765 2.89649 D10 0.00184 -0.00005 0.00000 -0.00339 -0.00339 -0.00155 D11 2.77629 0.00004 0.00000 0.01266 0.01264 2.78893 D12 -1.51463 -0.00001 0.00000 0.01174 0.01172 -1.50291 D13 0.57678 -0.00006 0.00000 0.01229 0.01229 0.58907 D14 -0.79169 0.00004 0.00000 -0.00651 -0.00649 -0.79818 D15 1.20057 -0.00001 0.00000 -0.00743 -0.00740 1.19317 D16 -2.99119 -0.00006 0.00000 -0.00687 -0.00684 -2.99803 D17 1.02185 0.00001 0.00000 0.00036 0.00037 1.02222 D18 3.01412 -0.00004 0.00000 -0.00056 -0.00055 3.01357 D19 -1.17765 -0.00009 0.00000 -0.00001 0.00002 -1.17764 D20 -1.00686 0.00011 0.00000 -0.01773 -0.01786 -1.02472 D21 1.23809 0.00015 0.00000 -0.01436 -0.01437 1.22372 D22 -2.95038 0.00019 0.00000 -0.01909 -0.01912 -2.96950 D23 1.10127 0.00011 0.00000 -0.01770 -0.01782 1.08346 D24 -2.93697 0.00015 0.00000 -0.01434 -0.01432 -2.95128 D25 -0.84225 0.00019 0.00000 -0.01907 -0.01907 -0.86132 D26 -3.11634 -0.00004 0.00000 -0.01911 -0.01921 -3.13554 D27 -0.87139 0.00000 0.00000 -0.01575 -0.01571 -0.88710 D28 1.22332 0.00004 0.00000 -0.02048 -0.02046 1.20287 D29 0.62701 -0.00006 0.00000 -0.01029 -0.01030 0.61671 D30 -2.77057 0.00002 0.00000 0.00109 0.00106 -2.76951 D31 -2.96813 -0.00015 0.00000 -0.00132 -0.00129 -2.96942 D32 -0.08253 -0.00008 0.00000 0.01006 0.01007 -0.07246 D33 -1.18563 -0.00006 0.00000 0.00579 0.00585 -1.17978 D34 1.69997 0.00002 0.00000 0.01717 0.01721 1.71719 D35 -0.60081 0.00005 0.00000 0.01226 0.01226 -0.58855 D36 -2.80196 -0.00002 0.00000 0.01280 0.01282 -2.78914 D37 1.48816 0.00001 0.00000 0.01356 0.01357 1.50173 D38 2.97890 0.00011 0.00000 0.00327 0.00327 2.98217 D39 0.77775 0.00004 0.00000 0.00382 0.00383 0.78158 D40 -1.21532 0.00007 0.00000 0.00457 0.00458 -1.21074 D41 1.16257 0.00022 0.00000 0.00416 0.00411 1.16668 D42 -1.03858 0.00015 0.00000 0.00471 0.00467 -1.03391 D43 -3.03165 0.00018 0.00000 0.00546 0.00543 -3.02622 D44 -1.22386 0.00000 0.00000 -0.01454 -0.01452 -1.23838 D45 1.02471 -0.00001 0.00000 -0.01953 -0.01941 1.00530 D46 2.97179 -0.00030 0.00000 -0.02305 -0.02305 2.94874 D47 2.95372 -0.00009 0.00000 -0.01666 -0.01666 2.93706 D48 -1.08090 -0.00011 0.00000 -0.02165 -0.02155 -1.10245 D49 0.86618 -0.00039 0.00000 -0.02517 -0.02518 0.84099 D50 0.88634 0.00006 0.00000 -0.01333 -0.01333 0.87301 D51 3.13492 0.00004 0.00000 -0.01832 -0.01822 3.11669 D52 -1.20120 -0.00024 0.00000 -0.02184 -0.02186 -1.22305 D53 0.01486 -0.00006 0.00000 -0.01339 -0.01339 0.00148 D54 2.20843 -0.00004 0.00000 -0.01545 -0.01546 2.19298 D55 -2.04493 -0.00008 0.00000 -0.01623 -0.01623 -2.06115 D56 -2.17648 -0.00002 0.00000 -0.01325 -0.01324 -2.18971 D57 0.01709 -0.00001 0.00000 -0.01531 -0.01531 0.00179 D58 2.04692 -0.00004 0.00000 -0.01608 -0.01608 2.03084 D59 2.07891 -0.00005 0.00000 -0.01370 -0.01370 2.06522 D60 -2.01071 -0.00003 0.00000 -0.01576 -0.01577 -2.02647 D61 0.01912 -0.00007 0.00000 -0.01654 -0.01654 0.00258 D62 -0.00958 0.00006 0.00000 0.02076 0.02075 0.01117 D63 -1.82325 0.00001 0.00000 -0.00064 -0.00062 -1.82387 D64 1.83480 0.00010 0.00000 0.02402 0.02403 1.85883 D65 1.81644 0.00005 0.00000 0.00736 0.00736 1.82380 D66 0.00277 0.00001 0.00000 -0.01404 -0.01401 -0.01124 D67 -2.62236 0.00010 0.00000 0.01062 0.01063 -2.61172 D68 -1.85930 0.00018 0.00000 0.02249 0.02246 -1.83684 D69 2.61022 0.00014 0.00000 0.00110 0.00109 2.61131 D70 -0.01491 0.00023 0.00000 0.02576 0.02573 0.01082 D71 -1.85795 0.00005 0.00000 -0.01675 -0.01665 -1.87459 D72 1.26726 -0.00002 0.00000 -0.02403 -0.02395 1.24331 D73 2.74360 -0.00018 0.00000 -0.01825 -0.01822 2.72537 D74 -0.41438 -0.00025 0.00000 -0.02554 -0.02553 -0.43992 D75 0.08961 -0.00021 0.00000 -0.02907 -0.02908 0.06053 D76 -3.06837 -0.00028 0.00000 -0.03636 -0.03639 -3.10476 D77 1.86899 -0.00016 0.00000 -0.00268 -0.00277 1.86622 D78 -1.25229 -0.00001 0.00000 0.00036 0.00029 -1.25200 D79 -0.06462 -0.00017 0.00000 -0.01412 -0.01410 -0.07873 D80 3.09728 -0.00002 0.00000 -0.01107 -0.01104 3.08624 D81 -2.73250 -0.00009 0.00000 0.00750 0.00747 -2.72503 D82 0.42940 0.00005 0.00000 0.01054 0.01053 0.43994 D83 0.12196 0.00008 0.00000 -0.00407 -0.00410 0.11787 D84 -3.03775 -0.00004 0.00000 -0.00680 -0.00685 -3.04460 D85 -0.13110 0.00005 0.00000 0.01978 0.01985 -0.11124 D86 3.02514 0.00011 0.00000 0.02625 0.02631 3.05146 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.072062 0.001800 NO RMS Displacement 0.016091 0.001200 NO Predicted change in Energy=-5.537916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758500 -2.319600 0.700479 2 6 0 0.483907 -1.944553 -0.611612 3 6 0 -0.888351 -0.723355 1.411863 4 6 0 0.056758 -1.687999 1.738390 5 1 0 1.649980 -2.900034 0.927091 6 1 0 0.407905 -1.784026 2.763299 7 6 0 -0.936608 -1.585709 -0.997280 8 1 0 -0.950553 -0.987490 -1.912409 9 1 0 -1.436238 -2.527971 -1.257475 10 6 0 -1.718630 -0.890759 0.156770 11 1 0 -2.140083 0.067308 -0.159599 12 1 0 -2.580299 -1.512126 0.434231 13 1 0 -1.325341 -0.110293 2.196535 14 1 0 1.119711 -2.304487 -1.417128 15 6 0 0.652010 0.789808 0.618088 16 1 0 1.009845 0.975622 1.619933 17 6 0 1.353704 0.147054 -0.407077 18 1 0 2.357877 -0.246194 -0.344043 19 6 0 0.887815 0.725795 -1.687613 20 6 0 -0.264371 1.760378 -0.019078 21 8 0 -0.148751 1.620694 -1.406972 22 8 0 -1.028003 2.549462 0.469232 23 8 0 1.248236 0.515064 -2.815627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391994 0.000000 3 C 2.401288 2.732922 0.000000 4 C 1.403076 2.402246 1.389384 0.000000 5 H 1.087655 2.154130 3.378766 2.159999 0.000000 6 H 2.159857 3.379581 2.152134 1.087641 2.481912 7 C 2.508859 1.515048 2.559287 2.912238 3.481535 8 H 3.394491 2.160027 3.335329 3.851457 4.299228 9 H 2.948539 2.108192 3.268360 3.451057 3.799408 10 C 2.910907 2.559700 1.514148 2.507811 3.997264 11 H 3.852123 3.337248 2.159044 3.392576 4.934632 12 H 3.445357 3.266518 2.107275 2.947173 4.479337 13 H 3.385501 3.810981 1.087436 2.146916 4.271613 14 H 2.148246 1.087499 3.812542 3.386328 2.476131 15 C 3.112321 3.002857 2.300533 2.783690 3.834887 16 H 3.430314 3.712658 2.555967 2.831481 3.988798 17 C 2.768633 2.274468 3.015454 3.106850 3.339540 18 H 2.819228 2.543183 3.721409 3.422058 3.026510 19 C 3.872227 2.907177 3.855068 4.272535 4.534778 20 C 4.267347 3.825903 2.933577 3.883700 5.126345 21 O 4.559646 3.707268 3.739974 4.569791 5.396319 22 O 5.191612 4.863154 3.408722 4.554508 6.089190 23 O 4.542925 3.389926 4.895953 5.197325 5.082542 6 7 8 9 10 6 H 0.000000 7 C 3.998624 0.000000 8 H 4.933774 1.093400 0.000000 9 H 4.485637 1.097811 1.742960 0.000000 10 C 3.480527 1.557673 2.209253 2.181810 0.000000 11 H 4.296860 2.209644 2.366416 2.904514 1.093436 12 H 3.798401 2.180907 2.904829 2.280939 1.097978 13 H 2.475226 3.539551 4.218218 4.217540 2.219109 14 H 4.272413 2.218414 2.503153 2.570663 3.540051 15 C 3.359484 3.282712 3.482874 4.345822 2.942287 16 H 3.047175 4.147156 4.491593 5.151501 3.615080 17 C 3.830782 2.931951 2.977048 3.957615 3.291537 18 H 3.977800 3.615889 3.735640 4.520639 4.157426 19 C 5.132264 3.024588 2.522990 4.021596 3.578904 20 C 4.555917 3.550364 3.406806 4.614849 3.028914 21 O 5.412314 3.327099 2.775064 4.346423 3.349209 22 O 5.109177 4.388468 4.264767 5.378521 3.522743 23 O 6.092322 3.534569 2.812142 4.346758 4.428744 11 12 13 14 15 11 H 0.000000 12 H 1.743856 0.000000 13 H 2.499342 2.577939 0.000000 14 H 4.222919 4.212533 4.883781 0.000000 15 C 2.987070 3.972471 2.685440 3.733029 0.000000 16 H 3.730123 4.525916 2.639086 4.471568 1.079938 17 C 3.503449 4.351673 3.744636 2.661768 1.398738 18 H 4.512643 5.156925 4.476505 2.630805 2.215621 19 C 3.454939 4.640940 4.547934 3.051155 2.318612 20 C 2.530718 4.034637 3.087719 4.515900 1.479102 21 O 2.816799 4.372301 4.167246 4.125063 2.330764 22 O 2.791637 4.348257 3.185323 5.633103 2.437414 23 O 4.328473 5.415603 5.668874 3.149950 3.495907 16 17 18 19 20 16 H 0.000000 17 C 2.216649 0.000000 18 H 2.677168 1.080269 0.000000 19 C 3.319212 1.480462 2.216084 0.000000 20 C 2.219420 2.317654 3.317848 2.276379 0.000000 21 O 3.304636 2.329973 3.301253 1.397881 1.399689 22 O 2.820268 3.494568 4.465568 3.412931 1.201763 23 O 4.465774 2.438784 2.814169 1.202799 3.414597 21 22 23 21 O 0.000000 22 O 2.270647 0.000000 23 O 2.271189 4.484455 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 2.322331 -0.734399 -0.691248 2 6 0 1.383642 -1.374833 0.112714 3 6 0 1.436234 1.357459 0.086663 4 6 0 2.344586 0.668408 -0.707374 5 1 0 2.853368 -1.291285 -1.459928 6 1 0 2.893996 1.190139 -1.487699 7 6 0 1.017130 -0.766814 1.451128 8 1 0 0.053442 -1.148291 1.799416 9 1 0 1.755602 -1.137040 2.174163 10 6 0 1.048400 0.790472 1.436017 11 1 0 0.101726 1.217537 1.778106 12 1 0 1.803723 1.143270 2.150563 13 1 0 1.326568 2.433050 -0.029932 14 1 0 1.244718 -2.449750 0.023791 15 6 0 -0.408427 0.696305 -1.118555 16 1 0 -0.115656 1.328075 -1.944036 17 6 0 -0.414787 -0.702367 -1.106566 18 1 0 -0.136485 -1.348951 -1.925992 19 6 0 -1.497138 -1.128485 -0.190756 20 6 0 -1.475810 1.147778 -0.199530 21 8 0 -2.040833 0.016023 0.399643 22 8 0 -1.852052 2.255480 0.075559 23 8 0 -1.896861 -2.228740 0.085622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970453 0.8580669 0.6607916 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3814019018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.007866 0.000806 0.009447 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679314572 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174508 -0.000038001 0.000224835 2 6 -0.000183360 -0.000036026 -0.000374324 3 6 -0.000847640 0.001410412 -0.000571747 4 6 0.000809326 -0.001334639 0.000558501 5 1 -0.000004264 0.000014398 0.000129777 6 1 0.000203739 0.000018335 -0.000011667 7 6 0.000123035 0.000103971 -0.000080175 8 1 -0.000030793 -0.000003063 -0.000041702 9 1 0.000043063 -0.000051923 0.000074285 10 6 -0.000148054 -0.000023042 -0.000086239 11 1 -0.000055970 0.000027344 0.000022927 12 1 -0.000065352 0.000088298 0.000065437 13 1 -0.000007180 -0.000016770 0.000028225 14 1 0.000117734 0.000112149 0.000021212 15 6 -0.000133689 -0.000470582 -0.000459061 16 1 -0.000182536 0.000096969 0.000127875 17 6 0.000438717 0.000069522 -0.000096124 18 1 -0.000014244 -0.000122047 0.000027672 19 6 0.000541736 -0.000389202 -0.000988859 20 6 0.000375935 -0.000406416 0.000552058 21 8 -0.000648069 0.000059039 -0.000604319 22 8 -0.000367215 0.000738279 0.000458242 23 8 -0.000139428 0.000152995 0.001023170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410412 RMS 0.000412786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001542930 RMS 0.000199588 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 11 12 15 16 18 20 21 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03740 0.00164 0.00177 0.00478 0.01034 Eigenvalues --- 0.01332 0.01395 0.01480 0.01590 0.02073 Eigenvalues --- 0.02385 0.02717 0.02817 0.03040 0.03327 Eigenvalues --- 0.03626 0.04114 0.04248 0.04321 0.04476 Eigenvalues --- 0.04642 0.05004 0.05078 0.05169 0.06501 Eigenvalues --- 0.07512 0.07857 0.08194 0.08717 0.08803 Eigenvalues --- 0.09797 0.10388 0.10737 0.11264 0.12146 Eigenvalues --- 0.12687 0.14944 0.17280 0.18447 0.21843 Eigenvalues --- 0.23114 0.24327 0.26246 0.29046 0.30494 Eigenvalues --- 0.33582 0.37275 0.38196 0.38595 0.38734 Eigenvalues --- 0.38839 0.39238 0.39418 0.39517 0.39594 Eigenvalues --- 0.39830 0.39949 0.40036 0.40975 0.43545 Eigenvalues --- 0.54621 0.62639 0.63998 Eigenvectors required to have negative eigenvalues: R6 R10 D13 D1 D29 1 0.57581 0.56586 -0.14802 0.14644 -0.14168 D35 D12 D67 D69 D4 1 0.12774 -0.12735 -0.12717 0.12362 0.12163 RFO step: Lambda0=2.960559186D-06 Lambda=-4.57622080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00952909 RMS(Int)= 0.00003678 Iteration 2 RMS(Cart)= 0.00004328 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63049 0.00043 0.00000 -0.00090 -0.00090 2.62958 R2 2.65143 -0.00014 0.00000 0.00039 0.00038 2.65181 R3 2.05537 0.00002 0.00000 0.00007 0.00007 2.05544 R4 2.86303 0.00014 0.00000 -0.00101 -0.00100 2.86203 R5 2.05508 0.00002 0.00000 -0.00006 -0.00006 2.05501 R6 4.29812 -0.00005 0.00000 0.03130 0.03129 4.32941 R7 2.62556 0.00154 0.00000 0.00409 0.00409 2.62964 R8 2.86133 0.00010 0.00000 0.00090 0.00090 2.86223 R9 2.05496 0.00001 0.00000 0.00007 0.00007 2.05503 R10 4.34738 -0.00024 0.00000 -0.02351 -0.02351 4.32387 R11 2.05534 0.00005 0.00000 0.00008 0.00008 2.05543 R12 2.06623 0.00003 0.00000 0.00011 0.00011 2.06634 R13 2.07456 0.00001 0.00000 0.00023 0.00023 2.07479 R14 2.94358 0.00026 0.00000 0.00067 0.00069 2.94427 R15 2.06630 0.00004 0.00000 0.00003 0.00003 2.06633 R16 2.07488 0.00002 0.00000 -0.00013 -0.00013 2.07475 R17 2.04079 0.00007 0.00000 0.00039 0.00039 2.04118 R18 2.64323 0.00014 0.00000 -0.00078 -0.00079 2.64244 R19 2.79510 -0.00002 0.00000 0.00106 0.00105 2.79615 R20 2.04141 0.00003 0.00000 -0.00024 -0.00024 2.04117 R21 2.79767 0.00000 0.00000 -0.00208 -0.00207 2.79559 R22 2.64161 0.00058 0.00000 0.00429 0.00430 2.64591 R23 2.27296 -0.00103 0.00000 -0.00116 -0.00116 2.27180 R24 2.64503 0.00064 0.00000 0.00056 0.00056 2.64559 R25 2.27100 0.00090 0.00000 0.00066 0.00066 2.27167 A1 2.06841 0.00005 0.00000 0.00083 0.00083 2.06924 A2 2.09654 0.00010 0.00000 0.00095 0.00094 2.09748 A3 2.08983 -0.00016 0.00000 -0.00113 -0.00114 2.08869 A4 2.08142 0.00007 0.00000 0.00172 0.00169 2.08311 A5 2.08711 -0.00010 0.00000 0.00078 0.00076 2.08787 A6 1.65848 0.00008 0.00000 -0.00395 -0.00394 1.65454 A7 2.02418 0.00006 0.00000 0.00231 0.00229 2.02647 A8 1.73517 -0.00012 0.00000 -0.00523 -0.00524 1.72993 A9 1.71873 -0.00002 0.00000 -0.00157 -0.00156 1.71717 A10 2.08409 -0.00001 0.00000 -0.00122 -0.00124 2.08285 A11 2.08885 -0.00003 0.00000 -0.00111 -0.00112 2.08773 A12 1.65319 -0.00001 0.00000 0.00226 0.00226 1.65545 A13 2.02651 0.00004 0.00000 -0.00054 -0.00054 2.02597 A14 1.72528 -0.00001 0.00000 0.00588 0.00587 1.73115 A15 1.71856 0.00002 0.00000 -0.00148 -0.00148 1.71708 A16 2.07021 -0.00019 0.00000 -0.00096 -0.00096 2.06925 A17 2.08962 -0.00005 0.00000 -0.00108 -0.00110 2.08852 A18 2.09714 0.00021 0.00000 0.00048 0.00046 2.09760 A19 1.93328 -0.00001 0.00000 0.00010 0.00010 1.93338 A20 1.85851 -0.00011 0.00000 -0.00058 -0.00058 1.85793 A21 1.96903 0.00017 0.00000 0.00037 0.00037 1.96940 A22 1.83944 0.00004 0.00000 0.00040 0.00040 1.83984 A23 1.94936 -0.00010 0.00000 0.00024 0.00023 1.94959 A24 1.90714 0.00001 0.00000 -0.00058 -0.00058 1.90657 A25 1.96942 -0.00012 0.00000 -0.00002 -0.00002 1.96941 A26 1.93298 0.00003 0.00000 0.00052 0.00052 1.93350 A27 1.85817 -0.00001 0.00000 -0.00050 -0.00050 1.85766 A28 1.94987 0.00005 0.00000 -0.00032 -0.00032 1.94955 A29 1.90576 0.00011 0.00000 0.00089 0.00089 1.90664 A30 1.84054 -0.00006 0.00000 -0.00060 -0.00060 1.83995 A31 1.58574 0.00000 0.00000 0.00438 0.00438 1.59012 A32 1.86140 0.00011 0.00000 0.00552 0.00548 1.86689 A33 1.73697 -0.00015 0.00000 -0.00364 -0.00362 1.73335 A34 2.20528 -0.00001 0.00000 0.00014 0.00013 2.20541 A35 2.08520 -0.00022 0.00000 -0.00414 -0.00413 2.08106 A36 1.87194 0.00023 0.00000 0.00020 0.00018 1.87212 A37 1.87197 -0.00001 0.00000 -0.00536 -0.00539 1.86658 A38 1.59676 -0.00003 0.00000 -0.00802 -0.00800 1.58877 A39 1.73287 -0.00002 0.00000 0.00033 0.00036 1.73322 A40 2.20289 0.00004 0.00000 0.00300 0.00295 2.20584 A41 1.87176 -0.00005 0.00000 0.00092 0.00089 1.87265 A42 2.07750 0.00004 0.00000 0.00361 0.00358 2.08108 A43 1.88595 0.00011 0.00000 -0.00010 -0.00010 1.88585 A44 2.27627 -0.00023 0.00000 0.00069 0.00069 2.27695 A45 2.12074 0.00012 0.00000 -0.00056 -0.00055 2.12019 A46 1.88650 -0.00007 0.00000 -0.00049 -0.00053 1.88597 A47 2.27772 -0.00007 0.00000 -0.00118 -0.00117 2.27655 A48 2.11872 0.00014 0.00000 0.00172 0.00173 2.12046 A49 1.90097 -0.00024 0.00000 -0.00147 -0.00149 1.89948 D1 -0.62763 0.00004 0.00000 0.00649 0.00649 -0.62113 D2 2.97565 -0.00003 0.00000 -0.00564 -0.00564 2.97000 D3 1.18299 -0.00004 0.00000 -0.00159 -0.00161 1.18138 D4 2.76834 0.00007 0.00000 0.00383 0.00384 2.77218 D5 0.08843 -0.00001 0.00000 -0.00830 -0.00830 0.08013 D6 -1.70423 -0.00001 0.00000 -0.00425 -0.00426 -1.70849 D7 0.00827 -0.00005 0.00000 -0.00886 -0.00886 -0.00059 D8 -2.88977 0.00005 0.00000 -0.00178 -0.00178 -2.89155 D9 2.89649 -0.00003 0.00000 -0.00591 -0.00591 2.89058 D10 -0.00155 0.00007 0.00000 0.00118 0.00117 -0.00038 D11 2.78893 0.00005 0.00000 -0.00023 -0.00024 2.78869 D12 -1.50291 0.00003 0.00000 -0.00003 -0.00004 -1.50295 D13 0.58907 0.00007 0.00000 -0.00091 -0.00091 0.58816 D14 -0.79818 0.00008 0.00000 0.01109 0.01109 -0.78709 D15 1.19317 0.00006 0.00000 0.01129 0.01129 1.20446 D16 -2.99803 0.00010 0.00000 0.01041 0.01041 -2.98762 D17 1.02222 0.00001 0.00000 0.00711 0.00711 1.02933 D18 3.01357 -0.00001 0.00000 0.00731 0.00731 3.02087 D19 -1.17764 0.00003 0.00000 0.00643 0.00643 -1.17121 D20 -1.02472 -0.00011 0.00000 0.01011 0.01007 -1.01465 D21 1.22372 -0.00008 0.00000 0.00848 0.00848 1.23221 D22 -2.96950 -0.00005 0.00000 0.01057 0.01057 -2.95893 D23 1.08346 -0.00004 0.00000 0.00986 0.00983 1.09329 D24 -2.95128 -0.00002 0.00000 0.00823 0.00824 -2.94304 D25 -0.86132 0.00002 0.00000 0.01033 0.01032 -0.85100 D26 -3.13554 -0.00002 0.00000 0.01050 0.01047 -3.12507 D27 -0.88710 0.00000 0.00000 0.00887 0.00888 -0.87821 D28 1.20287 0.00004 0.00000 0.01096 0.01097 1.21383 D29 0.61671 0.00007 0.00000 0.00527 0.00527 0.62198 D30 -2.76951 -0.00007 0.00000 -0.00207 -0.00208 -2.77159 D31 -2.96942 0.00008 0.00000 -0.00207 -0.00207 -2.97149 D32 -0.07246 -0.00006 0.00000 -0.00941 -0.00941 -0.08187 D33 -1.17978 0.00009 0.00000 -0.00268 -0.00267 -1.18245 D34 1.71719 -0.00004 0.00000 -0.01002 -0.01002 1.70717 D35 -0.58855 -0.00002 0.00000 0.00008 0.00008 -0.58846 D36 -2.78914 -0.00001 0.00000 0.00011 0.00011 -2.78903 D37 1.50173 0.00005 0.00000 0.00083 0.00083 1.50257 D38 2.98217 -0.00001 0.00000 0.00730 0.00730 2.98947 D39 0.78158 0.00000 0.00000 0.00733 0.00733 0.78891 D40 -1.21074 0.00006 0.00000 0.00805 0.00805 -1.20268 D41 1.16668 -0.00004 0.00000 0.00596 0.00596 1.17264 D42 -1.03391 -0.00003 0.00000 0.00599 0.00599 -1.02793 D43 -3.02622 0.00002 0.00000 0.00671 0.00671 -3.01951 D44 -1.23838 -0.00004 0.00000 0.00747 0.00747 -1.23091 D45 1.00530 -0.00002 0.00000 0.01077 0.01081 1.01611 D46 2.94874 0.00021 0.00000 0.01122 0.01122 2.95996 D47 2.93706 -0.00002 0.00000 0.00709 0.00709 2.94414 D48 -1.10245 -0.00001 0.00000 0.01039 0.01043 -1.09202 D49 0.84099 0.00022 0.00000 0.01084 0.01084 0.85183 D50 0.87301 -0.00007 0.00000 0.00655 0.00655 0.87956 D51 3.11669 -0.00005 0.00000 0.00986 0.00989 3.12658 D52 -1.22305 0.00017 0.00000 0.01030 0.01030 -1.21276 D53 0.00148 0.00003 0.00000 -0.00142 -0.00142 0.00006 D54 2.19298 0.00001 0.00000 -0.00099 -0.00099 2.19199 D55 -2.06115 0.00003 0.00000 -0.00136 -0.00136 -2.06252 D56 -2.18971 -0.00001 0.00000 -0.00203 -0.00203 -2.19174 D57 0.00179 -0.00003 0.00000 -0.00160 -0.00160 0.00018 D58 2.03084 0.00000 0.00000 -0.00198 -0.00198 2.02886 D59 2.06522 0.00000 0.00000 -0.00230 -0.00230 2.06292 D60 -2.02647 -0.00002 0.00000 -0.00187 -0.00187 -2.02834 D61 0.00258 0.00000 0.00000 -0.00225 -0.00225 0.00034 D62 0.01117 -0.00006 0.00000 -0.01196 -0.01195 -0.00078 D63 -1.82387 -0.00003 0.00000 0.00179 0.00180 -1.82207 D64 1.85883 -0.00010 0.00000 -0.01341 -0.01340 1.84542 D65 1.82380 0.00003 0.00000 -0.00145 -0.00145 1.82235 D66 -0.01124 0.00005 0.00000 0.01230 0.01231 0.00107 D67 -2.61172 -0.00001 0.00000 -0.00290 -0.00290 -2.61462 D68 -1.83684 -0.00003 0.00000 -0.01020 -0.01021 -1.84705 D69 2.61131 0.00000 0.00000 0.00354 0.00355 2.61485 D70 0.01082 -0.00007 0.00000 -0.01166 -0.01166 -0.00084 D71 -1.87459 0.00000 0.00000 0.01015 0.01018 -1.86441 D72 1.24331 0.00001 0.00000 0.01224 0.01226 1.25557 D73 2.72537 0.00014 0.00000 0.00812 0.00812 2.73350 D74 -0.43992 0.00016 0.00000 0.01020 0.01021 -0.42971 D75 0.06053 0.00013 0.00000 0.01477 0.01477 0.07530 D76 -3.10476 0.00015 0.00000 0.01686 0.01685 -3.08791 D77 1.86622 -0.00005 0.00000 -0.00059 -0.00062 1.86560 D78 -1.25200 -0.00003 0.00000 -0.00238 -0.00241 -1.25441 D79 -0.07873 -0.00002 0.00000 0.00484 0.00484 -0.07388 D80 3.08624 -0.00001 0.00000 0.00304 0.00306 3.08930 D81 -2.72503 -0.00008 0.00000 -0.00892 -0.00893 -2.73396 D82 0.43994 -0.00007 0.00000 -0.01072 -0.01072 0.42922 D83 0.11787 0.00009 0.00000 0.00448 0.00447 0.12233 D84 -3.04460 0.00007 0.00000 0.00610 0.00608 -3.03852 D85 -0.11124 -0.00012 0.00000 -0.01163 -0.01161 -0.12286 D86 3.05146 -0.00013 0.00000 -0.01345 -0.01343 3.03803 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.041591 0.001800 NO RMS Displacement 0.009529 0.001200 NO Predicted change in Energy=-2.156314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758600 -2.322001 0.703619 2 6 0 0.484252 -1.957030 -0.610856 3 6 0 -0.885890 -0.716086 1.403146 4 6 0 0.055032 -1.685275 1.737427 5 1 0 1.649755 -2.900835 0.935704 6 1 0 0.406181 -1.775860 2.762877 7 6 0 -0.934012 -1.595773 -1.000456 8 1 0 -0.944968 -1.005214 -1.920656 9 1 0 -1.436895 -2.538593 -1.252758 10 6 0 -1.714951 -0.888567 0.147360 11 1 0 -2.131404 0.068984 -0.177144 12 1 0 -2.580299 -1.503067 0.428373 13 1 0 -1.324899 -0.100926 2.185099 14 1 0 1.124174 -2.316442 -1.413293 15 6 0 0.652946 0.786054 0.621527 16 1 0 1.013812 0.969263 1.622987 17 6 0 1.354035 0.152877 -0.409422 18 1 0 2.356680 -0.244817 -0.352414 19 6 0 0.877430 0.730910 -1.685057 20 6 0 -0.263752 1.763193 -0.006369 21 8 0 -0.162513 1.622631 -1.395595 22 8 0 -1.015671 2.558228 0.491241 23 8 0 1.231379 0.524935 -2.815340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391516 0.000000 3 C 2.402634 2.733758 0.000000 4 C 1.403277 2.402605 1.391547 0.000000 5 H 1.087690 2.154302 3.379516 2.159512 0.000000 6 H 2.159401 3.379495 2.154399 1.087685 2.480042 7 C 2.509226 1.514519 2.559974 2.912425 3.482493 8 H 3.394539 2.159676 3.336877 3.852798 4.299391 9 H 2.948648 2.107382 3.267868 3.448942 3.801052 10 C 2.912493 2.559883 1.514626 2.509163 3.998995 11 H 3.852879 3.336839 2.159851 3.394629 4.935121 12 H 3.448864 3.267652 2.107260 2.948184 4.483804 13 H 3.386581 3.812547 1.087475 2.148204 4.271891 14 H 2.148253 1.087466 3.812325 3.386513 2.477002 15 C 3.110934 3.011932 2.288093 2.776725 3.832165 16 H 3.426776 3.719365 2.549039 2.824700 3.981764 17 C 2.778206 2.291027 3.009611 3.110494 3.349922 18 H 2.825555 2.550383 3.717303 3.426359 3.035362 19 C 3.878164 2.921218 3.839282 4.269389 4.544717 20 C 4.270609 3.842522 2.919009 3.877419 5.128565 21 O 4.562376 3.721302 3.718309 4.561293 5.401946 22 O 5.197094 4.883845 3.401404 4.550462 6.091258 23 O 4.551004 3.402660 4.880428 5.195816 5.097183 6 7 8 9 10 6 H 0.000000 7 C 3.998902 0.000000 8 H 4.935076 1.093457 0.000000 9 H 4.483749 1.097933 1.743368 0.000000 10 C 3.482444 1.558040 2.209790 2.181795 0.000000 11 H 4.299593 2.209752 2.366720 2.904952 1.093453 12 H 3.800445 2.181836 2.905186 2.281641 1.097910 13 H 2.477069 3.540497 4.221292 4.215877 2.219211 14 H 4.271783 2.219443 2.501617 2.575693 3.540494 15 C 3.348085 3.289736 3.496379 4.351282 2.938729 16 H 3.033853 4.154020 4.504752 5.155669 3.615959 17 C 3.831701 2.939771 2.985032 3.967936 3.288356 18 H 3.981655 3.615756 3.733426 4.523631 4.152393 19 C 5.127386 3.027119 2.527996 4.028974 3.563832 20 C 4.543394 3.566526 3.434039 4.629807 3.026787 21 O 5.400559 3.333087 2.791683 4.354335 3.331199 22 O 5.095715 4.414471 4.303530 5.403383 3.533786 23 O 6.090247 3.532722 2.806831 4.352764 4.410946 11 12 13 14 15 11 H 0.000000 12 H 1.743418 0.000000 13 H 2.501901 2.574512 0.000000 14 H 4.221031 4.216211 4.884147 0.000000 15 C 2.984069 3.966265 2.672707 3.740057 0.000000 16 H 3.734080 4.522958 2.632650 4.475158 1.080144 17 C 3.494177 4.350062 3.738000 2.675468 1.398318 18 H 4.502453 5.154278 4.473668 2.633660 2.216747 19 C 3.430018 4.627432 4.529935 3.069380 2.318138 20 C 2.527376 4.027884 3.066514 4.533122 1.479659 21 O 2.788364 4.352303 4.140430 4.143932 2.331012 22 O 2.808547 4.352716 3.167946 5.654078 2.437593 23 O 4.298404 5.400311 5.650721 3.170277 3.494971 16 17 18 19 20 16 H 0.000000 17 C 2.216512 0.000000 18 H 2.679458 1.080142 0.000000 19 C 3.319423 1.479364 2.217242 0.000000 20 C 2.217498 2.317931 3.319415 2.277257 0.000000 21 O 3.304916 2.330800 3.304833 1.400155 1.399984 22 O 2.815042 3.494626 4.465598 3.414556 1.202114 23 O 4.465816 2.437604 2.815106 1.202183 3.414530 21 22 23 21 O 0.000000 22 O 2.272305 0.000000 23 O 2.272344 4.485197 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 2.334844 -0.698362 -0.701248 2 6 0 1.412919 -1.365928 0.099205 3 6 0 1.407486 1.367824 0.100956 4 6 0 2.332308 0.704913 -0.700079 5 1 0 2.873861 -1.235207 -1.478633 6 1 0 2.869724 1.244831 -1.476436 7 6 0 1.035206 -0.779751 1.443637 8 1 0 0.080906 -1.186230 1.789664 9 1 0 1.783555 -1.140535 2.161458 10 6 0 1.032143 0.778285 1.444702 11 1 0 0.076302 1.180485 1.791461 12 1 0 1.779273 1.141102 2.162731 13 1 0 1.280608 2.442987 -0.001649 14 1 0 1.288767 -2.441151 -0.005978 15 6 0 -0.413598 0.699768 -1.112601 16 1 0 -0.127950 1.340955 -1.933574 17 6 0 -0.412587 -0.698550 -1.113619 18 1 0 -0.125226 -1.338502 -1.934955 19 6 0 -1.484669 -1.139790 -0.194670 20 6 0 -1.487474 1.137464 -0.193579 21 8 0 -2.035700 -0.002023 0.407230 22 8 0 -1.879886 2.240860 0.077731 23 8 0 -1.874325 -2.244333 0.076250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961146 0.8577760 0.6606874 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2187322698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004082 -0.000226 -0.005564 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679335268 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010992 -0.000013656 -0.000001636 2 6 0.000023673 0.000062156 -0.000006050 3 6 -0.000078221 0.000076936 0.000008838 4 6 0.000039369 -0.000095366 0.000034453 5 1 0.000002537 0.000014577 0.000009805 6 1 0.000007057 0.000018332 -0.000000424 7 6 0.000002576 0.000011311 -0.000018747 8 1 0.000003129 0.000000698 -0.000008237 9 1 0.000005842 -0.000005808 0.000002081 10 6 0.000030857 0.000009030 0.000011654 11 1 -0.000009761 -0.000000359 0.000004095 12 1 -0.000002906 -0.000005054 -0.000007840 13 1 0.000014749 0.000013970 0.000001055 14 1 -0.000009505 -0.000001838 -0.000007276 15 6 0.000004427 -0.000065667 -0.000089004 16 1 -0.000007614 0.000012142 0.000007264 17 6 0.000026629 -0.000052227 0.000019042 18 1 -0.000004481 -0.000003686 0.000009795 19 6 0.000007694 0.000018692 -0.000028758 20 6 0.000046650 -0.000034896 0.000015535 21 8 -0.000067742 0.000016666 -0.000030787 22 8 -0.000024257 0.000023373 0.000014444 23 8 0.000000291 0.000000674 0.000060699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095366 RMS 0.000030490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075557 RMS 0.000014004 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 11 12 15 16 18 20 21 22 24 25 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03704 0.00138 0.00238 0.00508 0.01017 Eigenvalues --- 0.01334 0.01394 0.01478 0.01600 0.02070 Eigenvalues --- 0.02380 0.02719 0.02823 0.03031 0.03347 Eigenvalues --- 0.03614 0.04125 0.04252 0.04320 0.04466 Eigenvalues --- 0.04635 0.05001 0.05070 0.05168 0.06504 Eigenvalues --- 0.07510 0.07854 0.08172 0.08695 0.08798 Eigenvalues --- 0.09804 0.10395 0.10720 0.11264 0.12134 Eigenvalues --- 0.12669 0.14937 0.17292 0.18454 0.21884 Eigenvalues --- 0.23127 0.24325 0.26231 0.29040 0.30463 Eigenvalues --- 0.33747 0.37418 0.38251 0.38623 0.38753 Eigenvalues --- 0.38842 0.39238 0.39419 0.39524 0.39598 Eigenvalues --- 0.39841 0.39963 0.40051 0.41013 0.43617 Eigenvalues --- 0.54592 0.62774 0.64042 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D1 D29 1 -0.57640 -0.56544 0.14838 -0.14398 0.14375 D67 D12 D35 D4 D11 1 0.13332 0.12773 -0.12715 -0.12145 0.11960 RFO step: Lambda0=4.647441019D-08 Lambda=-4.42474569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084947 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 0.00003 0.00000 0.00012 0.00012 2.62971 R2 2.65181 0.00000 0.00000 0.00010 0.00010 2.65191 R3 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R4 2.86203 0.00000 0.00000 0.00013 0.00013 2.86216 R5 2.05501 0.00000 0.00000 0.00001 0.00001 2.05502 R6 4.32941 -0.00005 0.00000 -0.00356 -0.00356 4.32585 R7 2.62964 0.00008 0.00000 0.00007 0.00007 2.62971 R8 2.86223 0.00000 0.00000 -0.00018 -0.00018 2.86205 R9 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05502 R10 4.32387 -0.00002 0.00000 0.00446 0.00446 4.32832 R11 2.05543 0.00000 0.00000 -0.00001 -0.00001 2.05542 R12 2.06634 0.00001 0.00000 0.00001 0.00001 2.06634 R13 2.07479 0.00000 0.00000 -0.00002 -0.00002 2.07477 R14 2.94427 0.00002 0.00000 0.00013 0.00013 2.94440 R15 2.06633 0.00000 0.00000 0.00001 0.00001 2.06633 R16 2.07475 0.00000 0.00000 0.00004 0.00004 2.07479 R17 2.04118 0.00001 0.00000 -0.00001 -0.00001 2.04117 R18 2.64244 -0.00004 0.00000 -0.00025 -0.00025 2.64219 R19 2.79615 -0.00001 0.00000 -0.00032 -0.00032 2.79583 R20 2.04117 0.00000 0.00000 0.00001 0.00001 2.04119 R21 2.79559 0.00001 0.00000 0.00036 0.00036 2.79595 R22 2.64591 0.00003 0.00000 0.00001 0.00001 2.64592 R23 2.27180 -0.00006 0.00000 -0.00015 -0.00015 2.27164 R24 2.64559 0.00001 0.00000 0.00050 0.00050 2.64608 R25 2.27167 0.00004 0.00000 0.00007 0.00007 2.27174 A1 2.06924 0.00001 0.00000 0.00007 0.00007 2.06932 A2 2.09748 0.00000 0.00000 -0.00002 -0.00002 2.09746 A3 2.08869 -0.00001 0.00000 -0.00023 -0.00023 2.08847 A4 2.08311 0.00000 0.00000 -0.00023 -0.00023 2.08287 A5 2.08787 0.00000 0.00000 -0.00001 -0.00001 2.08786 A6 1.65454 0.00001 0.00000 0.00037 0.00037 1.65490 A7 2.02647 -0.00001 0.00000 -0.00018 -0.00018 2.02630 A8 1.72993 -0.00001 0.00000 0.00085 0.00085 1.73078 A9 1.71717 0.00000 0.00000 -0.00025 -0.00025 1.71692 A10 2.08285 0.00000 0.00000 0.00030 0.00030 2.08315 A11 2.08773 0.00000 0.00000 0.00010 0.00010 2.08784 A12 1.65545 0.00000 0.00000 -0.00072 -0.00072 1.65473 A13 2.02597 0.00001 0.00000 0.00035 0.00035 2.02632 A14 1.73115 -0.00002 0.00000 -0.00108 -0.00108 1.73007 A15 1.71708 0.00001 0.00000 0.00010 0.00010 1.71718 A16 2.06925 -0.00002 0.00000 0.00003 0.00003 2.06928 A17 2.08852 0.00001 0.00000 0.00000 0.00000 2.08852 A18 2.09760 0.00000 0.00000 -0.00014 -0.00014 2.09747 A19 1.93338 0.00000 0.00000 0.00007 0.00007 1.93345 A20 1.85793 0.00000 0.00000 -0.00019 -0.00019 1.85774 A21 1.96940 0.00000 0.00000 0.00004 0.00004 1.96944 A22 1.83984 0.00000 0.00000 0.00004 0.00005 1.83988 A23 1.94959 0.00000 0.00000 0.00005 0.00005 1.94965 A24 1.90657 0.00000 0.00000 -0.00003 -0.00004 1.90653 A25 1.96941 0.00001 0.00000 0.00008 0.00008 1.96949 A26 1.93350 0.00000 0.00000 -0.00007 -0.00007 1.93343 A27 1.85766 0.00000 0.00000 0.00016 0.00016 1.85782 A28 1.94955 0.00000 0.00000 0.00010 0.00010 1.94965 A29 1.90664 0.00000 0.00000 -0.00014 -0.00014 1.90650 A30 1.83995 0.00000 0.00000 -0.00015 -0.00015 1.83980 A31 1.59012 -0.00001 0.00000 -0.00083 -0.00083 1.58930 A32 1.86689 0.00002 0.00000 -0.00052 -0.00052 1.86636 A33 1.73335 -0.00002 0.00000 -0.00012 -0.00012 1.73324 A34 2.20541 0.00000 0.00000 0.00043 0.00043 2.20584 A35 2.08106 -0.00001 0.00000 -0.00002 -0.00002 2.08104 A36 1.87212 0.00002 0.00000 0.00038 0.00038 1.87250 A37 1.86658 0.00000 0.00000 0.00063 0.00063 1.86721 A38 1.58877 0.00000 0.00000 0.00075 0.00075 1.58951 A39 1.73322 0.00000 0.00000 -0.00034 -0.00034 1.73289 A40 2.20584 0.00000 0.00000 -0.00022 -0.00022 2.20562 A41 1.87265 -0.00001 0.00000 -0.00032 -0.00032 1.87233 A42 2.08108 0.00001 0.00000 -0.00005 -0.00005 2.08103 A43 1.88585 0.00003 0.00000 0.00022 0.00022 1.88607 A44 2.27695 -0.00004 0.00000 -0.00040 -0.00040 2.27656 A45 2.12019 0.00001 0.00000 0.00018 0.00018 2.12037 A46 1.88597 0.00002 0.00000 0.00000 0.00000 1.88597 A47 2.27655 -0.00001 0.00000 0.00018 0.00018 2.27673 A48 2.12046 -0.00001 0.00000 -0.00018 -0.00018 2.12028 A49 1.89948 -0.00005 0.00000 -0.00032 -0.00032 1.89916 D1 -0.62113 0.00000 0.00000 -0.00038 -0.00038 -0.62152 D2 2.97000 0.00000 0.00000 0.00070 0.00070 2.97071 D3 1.18138 -0.00001 0.00000 0.00078 0.00078 1.18216 D4 2.77218 0.00001 0.00000 0.00043 0.00043 2.77261 D5 0.08013 0.00001 0.00000 0.00152 0.00152 0.08165 D6 -1.70849 0.00000 0.00000 0.00159 0.00159 -1.70690 D7 -0.00059 0.00000 0.00000 0.00062 0.00062 0.00003 D8 -2.89155 0.00002 0.00000 0.00111 0.00111 -2.89044 D9 2.89058 -0.00001 0.00000 -0.00016 -0.00016 2.89042 D10 -0.00038 0.00001 0.00000 0.00033 0.00033 -0.00005 D11 2.78869 0.00000 0.00000 0.00072 0.00072 2.78941 D12 -1.50295 0.00000 0.00000 0.00071 0.00071 -1.50224 D13 0.58816 0.00000 0.00000 0.00057 0.00057 0.58872 D14 -0.78709 0.00000 0.00000 -0.00029 -0.00029 -0.78737 D15 1.20446 0.00000 0.00000 -0.00030 -0.00030 1.20416 D16 -2.98762 0.00000 0.00000 -0.00044 -0.00044 -2.98806 D17 1.02933 0.00000 0.00000 -0.00016 -0.00016 1.02917 D18 3.02087 0.00000 0.00000 -0.00017 -0.00017 3.02070 D19 -1.17121 0.00000 0.00000 -0.00032 -0.00032 -1.17152 D20 -1.01465 0.00000 0.00000 -0.00093 -0.00093 -1.01558 D21 1.23221 0.00000 0.00000 -0.00070 -0.00070 1.23151 D22 -2.95893 0.00001 0.00000 -0.00064 -0.00064 -2.95957 D23 1.09329 0.00000 0.00000 -0.00092 -0.00092 1.09237 D24 -2.94304 0.00000 0.00000 -0.00069 -0.00069 -2.94373 D25 -0.85100 0.00002 0.00000 -0.00063 -0.00063 -0.85162 D26 -3.12507 -0.00001 0.00000 -0.00095 -0.00095 -3.12602 D27 -0.87821 -0.00001 0.00000 -0.00072 -0.00072 -0.87893 D28 1.21383 0.00001 0.00000 -0.00066 -0.00066 1.21317 D29 0.62198 0.00000 0.00000 -0.00092 -0.00092 0.62106 D30 -2.77159 -0.00002 0.00000 -0.00139 -0.00139 -2.77298 D31 -2.97149 0.00001 0.00000 0.00101 0.00101 -2.97048 D32 -0.08187 0.00000 0.00000 0.00054 0.00054 -0.08134 D33 -1.18245 0.00002 0.00000 0.00071 0.00071 -1.18174 D34 1.70717 0.00001 0.00000 0.00024 0.00024 1.70741 D35 -0.58846 0.00000 0.00000 0.00107 0.00107 -0.58740 D36 -2.78903 0.00000 0.00000 0.00092 0.00092 -2.78811 D37 1.50257 0.00000 0.00000 0.00104 0.00104 1.50361 D38 2.98947 -0.00001 0.00000 -0.00073 -0.00073 2.98874 D39 0.78891 -0.00001 0.00000 -0.00088 -0.00088 0.78802 D40 -1.20268 -0.00001 0.00000 -0.00076 -0.00076 -1.20344 D41 1.17264 -0.00001 0.00000 -0.00035 -0.00035 1.17229 D42 -1.02793 -0.00001 0.00000 -0.00050 -0.00050 -1.02843 D43 -3.01951 -0.00001 0.00000 -0.00038 -0.00038 -3.01989 D44 -1.23091 -0.00001 0.00000 -0.00091 -0.00091 -1.23182 D45 1.01611 -0.00001 0.00000 -0.00093 -0.00093 1.01518 D46 2.95996 0.00001 0.00000 -0.00071 -0.00071 2.95925 D47 2.94414 0.00000 0.00000 -0.00084 -0.00084 2.94331 D48 -1.09202 0.00000 0.00000 -0.00085 -0.00085 -1.09287 D49 0.85183 0.00002 0.00000 -0.00064 -0.00064 0.85120 D50 0.87956 -0.00001 0.00000 -0.00095 -0.00095 0.87860 D51 3.12658 -0.00001 0.00000 -0.00096 -0.00096 3.12561 D52 -1.21276 0.00001 0.00000 -0.00075 -0.00075 -1.21351 D53 0.00006 0.00000 0.00000 -0.00090 -0.00090 -0.00084 D54 2.19199 0.00000 0.00000 -0.00085 -0.00085 2.19114 D55 -2.06252 0.00000 0.00000 -0.00106 -0.00106 -2.06358 D56 -2.19174 0.00000 0.00000 -0.00107 -0.00107 -2.19282 D57 0.00018 0.00000 0.00000 -0.00102 -0.00102 -0.00083 D58 2.02886 0.00000 0.00000 -0.00123 -0.00123 2.02763 D59 2.06292 0.00000 0.00000 -0.00114 -0.00114 2.06178 D60 -2.02834 0.00000 0.00000 -0.00108 -0.00108 -2.02942 D61 0.00034 -0.00001 0.00000 -0.00129 -0.00129 -0.00095 D62 -0.00078 0.00000 0.00000 0.00099 0.00099 0.00021 D63 -1.82207 0.00000 0.00000 -0.00042 -0.00042 -1.82249 D64 1.84542 -0.00001 0.00000 0.00074 0.00074 1.84616 D65 1.82235 0.00001 0.00000 -0.00034 -0.00034 1.82202 D66 0.00107 0.00000 0.00000 -0.00175 -0.00175 -0.00068 D67 -2.61462 0.00000 0.00000 -0.00059 -0.00059 -2.61521 D68 -1.84705 0.00001 0.00000 0.00118 0.00118 -1.84586 D69 2.61485 0.00000 0.00000 -0.00023 -0.00023 2.61462 D70 -0.00084 0.00000 0.00000 0.00093 0.00093 0.00009 D71 -1.86441 -0.00001 0.00000 -0.00009 -0.00009 -1.86450 D72 1.25557 -0.00002 0.00000 -0.00026 -0.00026 1.25531 D73 2.73350 0.00001 0.00000 0.00095 0.00095 2.73444 D74 -0.42971 0.00001 0.00000 0.00078 0.00078 -0.42893 D75 0.07530 0.00001 0.00000 -0.00059 -0.00059 0.07470 D76 -3.08791 0.00000 0.00000 -0.00076 -0.00076 -3.08867 D77 1.86560 -0.00001 0.00000 -0.00053 -0.00053 1.86507 D78 -1.25441 -0.00001 0.00000 -0.00057 -0.00057 -1.25498 D79 -0.07388 -0.00001 0.00000 -0.00098 -0.00098 -0.07487 D80 3.08930 0.00000 0.00000 -0.00103 -0.00103 3.08827 D81 -2.73396 -0.00001 0.00000 0.00014 0.00014 -2.73382 D82 0.42922 0.00000 0.00000 0.00009 0.00009 0.42931 D83 0.12233 0.00001 0.00000 0.00058 0.00058 0.12292 D84 -3.03852 0.00000 0.00000 0.00062 0.00062 -3.03790 D85 -0.12286 -0.00001 0.00000 0.00000 0.00000 -0.12285 D86 3.03803 -0.00001 0.00000 0.00015 0.00015 3.03817 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.980164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758685 -2.321585 0.703267 2 6 0 0.484337 -1.955618 -0.611001 3 6 0 -0.886855 -0.717185 1.404140 4 6 0 0.054885 -1.685900 1.737633 5 1 0 1.650371 -2.899718 0.935039 6 1 0 0.406618 -1.776402 2.762886 7 6 0 -0.934252 -1.594952 -1.000230 8 1 0 -0.945774 -1.004169 -1.920286 9 1 0 -1.436543 -2.538051 -1.252624 10 6 0 -1.715451 -0.888572 0.148010 11 1 0 -2.131796 0.069290 -0.175727 12 1 0 -2.581013 -1.503243 0.428070 13 1 0 -1.325461 -0.102090 2.186365 14 1 0 1.124043 -2.314766 -1.413733 15 6 0 0.653343 0.786361 0.621006 16 1 0 1.013455 0.969656 1.622715 17 6 0 1.354229 0.152170 -0.409279 18 1 0 2.356980 -0.245211 -0.351824 19 6 0 0.878022 0.730142 -1.685309 20 6 0 -0.263529 1.762875 -0.007205 21 8 0 -0.162247 1.621747 -1.396635 22 8 0 -1.015860 2.557889 0.489909 23 8 0 1.232836 0.523921 -2.815189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391581 0.000000 3 C 2.402733 2.733985 0.000000 4 C 1.403332 2.402760 1.391582 0.000000 5 H 1.087686 2.154345 3.379500 2.159418 0.000000 6 H 2.159446 3.379537 2.154345 1.087682 2.479876 7 C 2.509170 1.514587 2.560023 2.912483 3.482522 8 H 3.394672 2.159792 3.337310 3.853108 4.299530 9 H 2.948117 2.107294 3.267431 3.448500 3.800752 10 C 2.912591 2.560030 1.514532 2.509327 3.999111 11 H 3.852765 3.336745 2.159723 3.394586 4.934937 12 H 3.449492 3.268131 2.107313 2.948945 4.484615 13 H 3.386650 3.812635 1.087471 2.148295 4.271781 14 H 2.148307 1.087470 3.812661 3.386691 2.477079 15 C 3.110818 3.010789 2.290450 2.777963 3.831430 16 H 3.426742 3.718425 2.550371 2.825605 3.981284 17 C 2.777030 2.289142 3.011100 3.110631 3.347972 18 H 2.824728 2.549403 3.718687 3.426522 3.033434 19 C 3.877186 2.919320 3.841125 4.269817 4.542976 20 C 4.269953 3.840711 2.920809 3.878130 5.127437 21 O 4.561532 3.719252 3.720215 4.561941 5.400550 22 O 5.196517 4.882042 3.402730 4.551159 6.090353 23 O 4.549863 3.401001 4.882231 5.196062 5.095081 6 7 8 9 10 6 H 0.000000 7 C 3.998988 0.000000 8 H 4.935323 1.093462 0.000000 9 H 4.483489 1.097923 1.743394 0.000000 10 C 3.482671 1.558108 2.209890 2.181822 0.000000 11 H 4.299485 2.209891 2.366950 2.905394 1.093457 12 H 3.801568 2.181805 2.904799 2.281528 1.097930 13 H 2.477053 3.540631 4.221669 4.215790 2.219354 14 H 4.271848 2.219391 2.501680 2.575347 3.540593 15 C 3.349071 3.289303 3.495903 4.350842 2.939441 16 H 3.034646 4.153387 4.504157 5.155005 3.615895 17 C 3.831447 2.939184 2.985008 3.966980 3.288867 18 H 3.981190 3.615859 3.734203 4.523204 4.153124 19 C 5.127516 3.026505 2.527703 4.028091 3.564743 20 C 4.544115 3.565244 3.432473 4.628714 3.026935 21 O 5.401170 3.331708 2.789904 4.352987 3.331677 22 O 5.096660 4.412852 4.301419 5.402037 3.533329 23 O 6.090078 3.532700 2.807535 4.352341 4.412265 11 12 13 14 15 11 H 0.000000 12 H 1.743337 0.000000 13 H 2.501804 2.575119 0.000000 14 H 4.221004 4.216425 4.884333 0.000000 15 C 2.984288 3.967438 2.674951 3.738811 0.000000 16 H 3.733318 4.523561 2.633794 4.474335 1.080139 17 C 3.494823 4.350594 3.739352 2.673515 1.398186 18 H 4.503225 5.155060 4.474735 2.632649 2.216510 19 C 3.431409 4.628099 4.531866 3.066878 2.317915 20 C 2.527262 4.028364 3.068801 4.531095 1.479487 21 O 2.789240 4.352647 4.142773 4.141373 2.331080 22 O 2.807403 4.352737 3.170064 5.652061 2.437568 23 O 4.300488 5.401256 5.652638 3.167658 3.494585 16 17 18 19 20 16 H 0.000000 17 C 2.216622 0.000000 18 H 2.679509 1.080149 0.000000 19 C 3.319448 1.479552 2.217388 0.000000 20 C 2.217323 2.318010 3.319373 2.277215 0.000000 21 O 3.305144 2.331143 3.305097 1.400162 1.400247 22 O 2.814934 3.494759 4.465639 3.414531 1.202153 23 O 4.465625 2.437486 2.814859 1.202102 3.414511 21 22 23 21 O 0.000000 22 O 2.272457 0.000000 23 O 2.272394 4.485235 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 2.333396 -0.701534 -0.700675 2 6 0 1.409912 -1.366762 0.100042 3 6 0 1.410529 1.367223 0.100376 4 6 0 2.333709 0.701798 -0.700529 5 1 0 2.870974 -1.239821 -1.478054 6 1 0 2.871545 1.240055 -1.477744 7 6 0 1.033608 -0.778884 1.444203 8 1 0 0.078752 -1.183468 1.790934 9 1 0 1.781678 -1.140458 2.161902 10 6 0 1.033326 0.779224 1.444170 11 1 0 0.078042 1.183482 1.790087 12 1 0 1.780593 1.141070 2.162578 13 1 0 1.285067 2.442420 -0.003566 14 1 0 1.284142 -2.441913 -0.003990 15 6 0 -0.413410 0.699165 -1.113340 16 1 0 -0.126895 1.339951 -1.934317 17 6 0 -0.412823 -0.699022 -1.113191 18 1 0 -0.126283 -1.339558 -1.934367 19 6 0 -1.485597 -1.138774 -0.194033 20 6 0 -1.486361 1.138441 -0.194268 21 8 0 -2.035537 -0.000340 0.407622 22 8 0 -1.877657 2.242349 0.076743 23 8 0 -1.876223 -2.242886 0.076886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960405 0.8578361 0.6607283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2174995594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 0.000009 0.000499 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335375 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003962 0.000002437 -0.000002088 2 6 -0.000008399 0.000004932 0.000023366 3 6 0.000041677 -0.000025138 0.000008680 4 6 -0.000035441 0.000040620 -0.000025664 5 1 -0.000002245 -0.000006968 0.000000360 6 1 -0.000004301 -0.000006071 0.000002141 7 6 0.000012336 0.000004031 0.000010694 8 1 -0.000002282 0.000003225 0.000004123 9 1 -0.000001089 -0.000000034 0.000000871 10 6 -0.000003525 -0.000008634 -0.000004077 11 1 -0.000001590 0.000000616 -0.000001016 12 1 0.000001488 -0.000003775 0.000000258 13 1 0.000004245 0.000008448 -0.000005457 14 1 -0.000000337 0.000003475 -0.000000672 15 6 -0.000022713 0.000009096 0.000006587 16 1 0.000001246 -0.000009299 0.000004908 17 6 -0.000010625 0.000021267 -0.000013135 18 1 -0.000002833 -0.000002715 -0.000007952 19 6 -0.000020095 0.000049433 0.000039123 20 6 -0.000028834 -0.000016017 -0.000033597 21 8 0.000038519 -0.000047016 0.000060953 22 8 0.000027239 -0.000011241 -0.000007824 23 8 0.000013596 -0.000010672 -0.000060582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060953 RMS 0.000020085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062770 RMS 0.000010377 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 11 12 15 16 18 20 21 22 24 25 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 --- -0.03653 0.00133 0.00245 0.00496 0.00984 Eigenvalues --- 0.01358 0.01394 0.01472 0.01606 0.02063 Eigenvalues --- 0.02369 0.02720 0.02828 0.03023 0.03363 Eigenvalues --- 0.03604 0.04131 0.04241 0.04321 0.04459 Eigenvalues --- 0.04633 0.04999 0.05062 0.05164 0.06507 Eigenvalues --- 0.07520 0.07856 0.08141 0.08698 0.08800 Eigenvalues --- 0.09803 0.10396 0.10753 0.11262 0.12097 Eigenvalues --- 0.12660 0.14945 0.17309 0.18462 0.22013 Eigenvalues --- 0.23143 0.24303 0.26238 0.29039 0.30464 Eigenvalues --- 0.33906 0.37551 0.38298 0.38646 0.38791 Eigenvalues --- 0.38847 0.39239 0.39419 0.39528 0.39608 Eigenvalues --- 0.39856 0.39993 0.40074 0.41062 0.43713 Eigenvalues --- 0.54605 0.62944 0.64074 Eigenvectors required to have negative eigenvalues: R6 R10 D13 D1 D29 1 0.57780 0.56385 -0.15153 0.14515 -0.14180 D67 D12 D35 D11 D4 1 -0.13453 -0.13130 0.12334 -0.12309 0.12011 RFO step: Lambda0=4.044898042D-09 Lambda=-1.07160469D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021424 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62971 -0.00001 0.00000 -0.00009 -0.00009 2.62962 R2 2.65191 0.00000 0.00000 0.00002 0.00002 2.65193 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86216 -0.00001 0.00000 -0.00003 -0.00003 2.86213 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32585 0.00000 0.00000 0.00084 0.00084 4.32669 R7 2.62971 -0.00005 0.00000 -0.00014 -0.00014 2.62957 R8 2.86205 0.00000 0.00000 0.00002 0.00002 2.86207 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32832 -0.00002 0.00000 -0.00064 -0.00064 4.32768 R11 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R12 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R13 2.07477 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94440 -0.00002 0.00000 -0.00005 -0.00005 2.94435 R15 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R17 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R18 2.64219 0.00000 0.00000 0.00001 0.00001 2.64220 R19 2.79583 -0.00003 0.00000 0.00002 0.00002 2.79585 R20 2.04119 0.00000 0.00000 -0.00001 -0.00001 2.04118 R21 2.79595 0.00000 0.00000 -0.00006 -0.00006 2.79589 R22 2.64592 -0.00004 0.00000 -0.00015 -0.00015 2.64578 R23 2.27164 0.00006 0.00000 0.00010 0.00010 2.27174 R24 2.64608 -0.00004 0.00000 -0.00026 -0.00026 2.64582 R25 2.27174 -0.00003 0.00000 -0.00002 -0.00002 2.27172 A1 2.06932 -0.00001 0.00000 -0.00003 -0.00003 2.06928 A2 2.09746 0.00001 0.00000 0.00006 0.00006 2.09753 A3 2.08847 0.00000 0.00000 0.00004 0.00004 2.08851 A4 2.08287 -0.00001 0.00000 0.00008 0.00008 2.08295 A5 2.08786 0.00000 0.00000 0.00004 0.00004 2.08790 A6 1.65490 0.00001 0.00000 -0.00002 -0.00002 1.65488 A7 2.02630 0.00000 0.00000 -0.00002 -0.00002 2.02628 A8 1.73078 0.00000 0.00000 -0.00023 -0.00023 1.73055 A9 1.71692 0.00000 0.00000 0.00003 0.00003 1.71695 A10 2.08315 0.00000 0.00000 -0.00009 -0.00009 2.08306 A11 2.08784 0.00000 0.00000 0.00008 0.00008 2.08792 A12 1.65473 0.00000 0.00000 0.00004 0.00004 1.65477 A13 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A14 1.73007 0.00000 0.00000 0.00022 0.00022 1.73029 A15 1.71718 0.00000 0.00000 -0.00021 -0.00021 1.71697 A16 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A17 2.08852 -0.00001 0.00000 -0.00002 -0.00002 2.08850 A18 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A19 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A20 1.85774 0.00000 0.00000 0.00003 0.00003 1.85777 A21 1.96944 0.00001 0.00000 0.00002 0.00002 1.96946 A22 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A23 1.94965 0.00000 0.00000 -0.00003 -0.00003 1.94962 A24 1.90653 0.00000 0.00000 -0.00001 -0.00001 1.90652 A25 1.96949 -0.00001 0.00000 -0.00002 -0.00002 1.96947 A26 1.93343 0.00000 0.00000 0.00002 0.00002 1.93345 A27 1.85782 0.00000 0.00000 -0.00003 -0.00003 1.85780 A28 1.94965 0.00000 0.00000 -0.00001 -0.00001 1.94964 A29 1.90650 0.00000 0.00000 -0.00001 -0.00001 1.90649 A30 1.83980 0.00000 0.00000 0.00005 0.00005 1.83985 A31 1.58930 -0.00001 0.00000 -0.00005 -0.00005 1.58925 A32 1.86636 0.00001 0.00000 0.00025 0.00025 1.86661 A33 1.73324 0.00000 0.00000 -0.00008 -0.00008 1.73316 A34 2.20584 0.00000 0.00000 -0.00002 -0.00002 2.20583 A35 2.08104 0.00001 0.00000 0.00006 0.00006 2.08110 A36 1.87250 -0.00001 0.00000 -0.00011 -0.00011 1.87239 A37 1.86721 -0.00001 0.00000 -0.00028 -0.00028 1.86693 A38 1.58951 0.00000 0.00000 -0.00016 -0.00016 1.58935 A39 1.73289 0.00001 0.00000 0.00012 0.00012 1.73301 A40 2.20562 0.00000 0.00000 0.00009 0.00009 2.20571 A41 1.87233 0.00001 0.00000 0.00006 0.00006 1.87238 A42 2.08103 -0.00001 0.00000 0.00004 0.00004 2.08107 A43 1.88607 -0.00003 0.00000 -0.00009 -0.00009 1.88597 A44 2.27656 0.00002 0.00000 0.00008 0.00008 2.27664 A45 2.12037 0.00001 0.00000 0.00001 0.00001 2.12038 A46 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88597 A47 2.27673 0.00000 0.00000 -0.00005 -0.00005 2.27668 A48 2.12028 0.00001 0.00000 0.00006 0.00006 2.12034 A49 1.89916 0.00003 0.00000 0.00013 0.00013 1.89929 D1 -0.62152 0.00000 0.00000 0.00017 0.00017 -0.62135 D2 2.97071 0.00000 0.00000 -0.00007 -0.00007 2.97064 D3 1.18216 0.00000 0.00000 -0.00010 -0.00010 1.18206 D4 2.77261 0.00000 0.00000 -0.00015 -0.00015 2.77246 D5 0.08165 0.00000 0.00000 -0.00039 -0.00039 0.08126 D6 -1.70690 0.00000 0.00000 -0.00042 -0.00042 -1.70732 D7 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D8 -2.89044 0.00000 0.00000 -0.00026 -0.00026 -2.89070 D9 2.89042 0.00000 0.00000 0.00026 0.00026 2.89068 D10 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D11 2.78941 0.00000 0.00000 -0.00040 -0.00040 2.78901 D12 -1.50224 0.00000 0.00000 -0.00040 -0.00040 -1.50264 D13 0.58872 0.00000 0.00000 -0.00038 -0.00038 0.58835 D14 -0.78737 0.00000 0.00000 -0.00016 -0.00016 -0.78753 D15 1.20416 0.00000 0.00000 -0.00016 -0.00016 1.20400 D16 -2.98806 0.00000 0.00000 -0.00013 -0.00013 -2.98820 D17 1.02917 -0.00001 0.00000 -0.00025 -0.00025 1.02891 D18 3.02070 0.00000 0.00000 -0.00026 -0.00026 3.02045 D19 -1.17152 -0.00001 0.00000 -0.00023 -0.00023 -1.17175 D20 -1.01558 0.00001 0.00000 0.00022 0.00022 -1.01535 D21 1.23151 0.00001 0.00000 0.00018 0.00018 1.23168 D22 -2.95957 0.00000 0.00000 0.00020 0.00020 -2.95937 D23 1.09237 0.00000 0.00000 0.00026 0.00026 1.09262 D24 -2.94373 0.00000 0.00000 0.00021 0.00021 -2.94352 D25 -0.85162 0.00000 0.00000 0.00023 0.00023 -0.85139 D26 -3.12602 0.00000 0.00000 0.00019 0.00018 -3.12584 D27 -0.87893 0.00000 0.00000 0.00014 0.00014 -0.87880 D28 1.21317 0.00000 0.00000 0.00016 0.00016 1.21334 D29 0.62106 0.00000 0.00000 0.00015 0.00015 0.62121 D30 -2.77298 0.00001 0.00000 0.00035 0.00035 -2.77264 D31 -2.97048 0.00000 0.00000 0.00008 0.00008 -2.97040 D32 -0.08134 0.00001 0.00000 0.00028 0.00028 -0.08106 D33 -1.18174 0.00000 0.00000 -0.00012 -0.00012 -1.18186 D34 1.70741 0.00000 0.00000 0.00008 0.00008 1.70748 D35 -0.58740 0.00000 0.00000 -0.00035 -0.00035 -0.58775 D36 -2.78811 0.00000 0.00000 -0.00034 -0.00034 -2.78845 D37 1.50361 0.00000 0.00000 -0.00040 -0.00040 1.50321 D38 2.98874 0.00000 0.00000 -0.00032 -0.00032 2.98842 D39 0.78802 0.00000 0.00000 -0.00030 -0.00030 0.78772 D40 -1.20344 0.00000 0.00000 -0.00036 -0.00036 -1.20380 D41 1.17229 0.00000 0.00000 -0.00019 -0.00019 1.17209 D42 -1.02843 0.00000 0.00000 -0.00018 -0.00018 -1.02861 D43 -3.01989 0.00000 0.00000 -0.00024 -0.00024 -3.02013 D44 -1.23182 0.00000 0.00000 0.00017 0.00017 -1.23165 D45 1.01518 0.00000 0.00000 0.00020 0.00020 1.01539 D46 2.95925 -0.00001 0.00000 0.00013 0.00013 2.95938 D47 2.94331 0.00000 0.00000 0.00021 0.00021 2.94352 D48 -1.09287 0.00000 0.00000 0.00024 0.00024 -1.09263 D49 0.85120 -0.00001 0.00000 0.00017 0.00017 0.85136 D50 0.87860 0.00000 0.00000 0.00023 0.00023 0.87884 D51 3.12561 0.00000 0.00000 0.00026 0.00026 3.12587 D52 -1.21351 0.00000 0.00000 0.00019 0.00019 -1.21332 D53 -0.00084 0.00000 0.00000 0.00046 0.00046 -0.00039 D54 2.19114 0.00000 0.00000 0.00046 0.00046 2.19160 D55 -2.06358 0.00000 0.00000 0.00051 0.00051 -2.06307 D56 -2.19282 0.00000 0.00000 0.00046 0.00046 -2.19235 D57 -0.00083 0.00000 0.00000 0.00047 0.00047 -0.00036 D58 2.02763 0.00000 0.00000 0.00052 0.00052 2.02815 D59 2.06178 0.00000 0.00000 0.00050 0.00050 2.06229 D60 -2.02942 0.00000 0.00000 0.00051 0.00051 -2.02891 D61 -0.00095 0.00000 0.00000 0.00056 0.00056 -0.00040 D62 0.00021 0.00000 0.00000 -0.00024 -0.00024 -0.00003 D63 -1.82249 0.00000 0.00000 0.00017 0.00017 -1.82233 D64 1.84616 0.00000 0.00000 -0.00020 -0.00020 1.84596 D65 1.82202 0.00000 0.00000 -0.00010 -0.00010 1.82191 D66 -0.00068 0.00000 0.00000 0.00030 0.00030 -0.00038 D67 -2.61521 0.00000 0.00000 -0.00006 -0.00006 -2.61527 D68 -1.84586 0.00000 0.00000 -0.00021 -0.00021 -1.84608 D69 2.61462 0.00001 0.00000 0.00019 0.00019 2.61482 D70 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D71 -1.86450 -0.00001 0.00000 0.00006 0.00006 -1.86444 D72 1.25531 0.00000 0.00000 0.00024 0.00024 1.25555 D73 2.73444 0.00000 0.00000 0.00014 0.00014 2.73459 D74 -0.42893 0.00001 0.00000 0.00033 0.00033 -0.42860 D75 0.07470 0.00000 0.00000 0.00027 0.00027 0.07497 D76 -3.08867 0.00001 0.00000 0.00045 0.00045 -3.08822 D77 1.86507 -0.00001 0.00000 -0.00021 -0.00021 1.86486 D78 -1.25498 -0.00001 0.00000 -0.00013 -0.00013 -1.25511 D79 -0.07487 0.00000 0.00000 0.00003 0.00003 -0.07484 D80 3.08827 0.00001 0.00000 0.00011 0.00011 3.08838 D81 -2.73382 -0.00001 0.00000 -0.00032 -0.00032 -2.73415 D82 0.42931 0.00000 0.00000 -0.00024 -0.00024 0.42907 D83 0.12292 0.00000 0.00000 0.00015 0.00015 0.12307 D84 -3.03790 0.00000 0.00000 0.00008 0.00008 -3.03782 D85 -0.12285 0.00000 0.00000 -0.00027 -0.00027 -0.12312 D86 3.03817 -0.00001 0.00000 -0.00043 -0.00043 3.03775 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.155854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5581 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4796 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2021 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2022 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.563 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1758 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6603 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3397 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6254 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.819 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.0983 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1665 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3722 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3557 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6241 -DE/DX = 0.0 ! ! A12 A(4,3,15) 94.809 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.0994 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.1255 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.387 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5608 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6633 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1761 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7787 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4407 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8407 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4175 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.7064 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2361 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8433 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.7774 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4454 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.7068 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2344 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4125 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.0599 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9346 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.3071 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3855 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2347 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2864 -DE/DX = 0.0 ! ! A37 A(2,17,15) 106.9831 -DE/DX = 0.0 ! ! A38 A(2,17,18) 91.0724 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.2872 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3728 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.2764 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2345 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.0636 -DE/DX = 0.0 ! ! A44 A(17,19,23) 130.4371 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.488 -DE/DX = 0.0 ! ! A46 A(15,20,21) 108.0583 -DE/DX = 0.0 ! ! A47 A(15,20,22) 130.4472 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.4829 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8141 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.6103 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.209 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7327 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8588 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6782 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.7981 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6097 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6091 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0026 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.8215 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.072 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.7313 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.1132 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.9933 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2034 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9668 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0734 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1233 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -58.1884 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 70.5602 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -169.5708 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.5881 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -168.6634 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -48.7943 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.1078 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -50.3593 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 69.5098 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5841 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8802 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1959 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6602 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -67.7087 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 97.8271 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6554 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.747 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1504 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.242 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.1504 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.9522 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 67.167 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -58.9246 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.0272 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -70.5783 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 58.1658 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 169.5526 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 168.6391 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.6169 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 48.7699 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 50.3404 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.0844 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -69.5288 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0483 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.5432 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.2343 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6391 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0477 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.1749 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1314 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2772 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0546 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0119 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.4211 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.7774 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 104.3938 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0392 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8406 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -105.7602 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.8068 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0053 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.828 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 71.924 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 156.672 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -24.576 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 4.2802 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -176.9677 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 106.8606 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -71.9051 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -4.2895 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 176.9448 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -156.6364 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 24.5979 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 7.0426 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -174.059 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -7.039 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 174.0746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758685 -2.321585 0.703267 2 6 0 0.484337 -1.955618 -0.611001 3 6 0 -0.886855 -0.717185 1.404140 4 6 0 0.054885 -1.685900 1.737633 5 1 0 1.650371 -2.899718 0.935039 6 1 0 0.406618 -1.776402 2.762886 7 6 0 -0.934252 -1.594952 -1.000230 8 1 0 -0.945774 -1.004169 -1.920286 9 1 0 -1.436543 -2.538051 -1.252624 10 6 0 -1.715451 -0.888572 0.148010 11 1 0 -2.131796 0.069290 -0.175727 12 1 0 -2.581013 -1.503243 0.428070 13 1 0 -1.325461 -0.102090 2.186365 14 1 0 1.124043 -2.314766 -1.413733 15 6 0 0.653343 0.786361 0.621006 16 1 0 1.013455 0.969656 1.622715 17 6 0 1.354229 0.152170 -0.409279 18 1 0 2.356980 -0.245211 -0.351824 19 6 0 0.878022 0.730142 -1.685309 20 6 0 -0.263529 1.762875 -0.007205 21 8 0 -0.162247 1.621747 -1.396635 22 8 0 -1.015860 2.557889 0.489909 23 8 0 1.232836 0.523921 -2.815189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391581 0.000000 3 C 2.402733 2.733985 0.000000 4 C 1.403332 2.402760 1.391582 0.000000 5 H 1.087686 2.154345 3.379500 2.159418 0.000000 6 H 2.159446 3.379537 2.154345 1.087682 2.479876 7 C 2.509170 1.514587 2.560023 2.912483 3.482522 8 H 3.394672 2.159792 3.337310 3.853108 4.299530 9 H 2.948117 2.107294 3.267431 3.448500 3.800752 10 C 2.912591 2.560030 1.514532 2.509327 3.999111 11 H 3.852765 3.336745 2.159723 3.394586 4.934937 12 H 3.449492 3.268131 2.107313 2.948945 4.484615 13 H 3.386650 3.812635 1.087471 2.148295 4.271781 14 H 2.148307 1.087470 3.812661 3.386691 2.477079 15 C 3.110818 3.010789 2.290450 2.777963 3.831430 16 H 3.426742 3.718425 2.550371 2.825605 3.981284 17 C 2.777030 2.289142 3.011100 3.110631 3.347972 18 H 2.824728 2.549403 3.718687 3.426522 3.033434 19 C 3.877186 2.919320 3.841125 4.269817 4.542976 20 C 4.269953 3.840711 2.920809 3.878130 5.127437 21 O 4.561532 3.719252 3.720215 4.561941 5.400550 22 O 5.196517 4.882042 3.402730 4.551159 6.090353 23 O 4.549863 3.401001 4.882231 5.196062 5.095081 6 7 8 9 10 6 H 0.000000 7 C 3.998988 0.000000 8 H 4.935323 1.093462 0.000000 9 H 4.483489 1.097923 1.743394 0.000000 10 C 3.482671 1.558108 2.209890 2.181822 0.000000 11 H 4.299485 2.209891 2.366950 2.905394 1.093457 12 H 3.801568 2.181805 2.904799 2.281528 1.097930 13 H 2.477053 3.540631 4.221669 4.215790 2.219354 14 H 4.271848 2.219391 2.501680 2.575347 3.540593 15 C 3.349071 3.289303 3.495903 4.350842 2.939441 16 H 3.034646 4.153387 4.504157 5.155005 3.615895 17 C 3.831447 2.939184 2.985008 3.966980 3.288867 18 H 3.981190 3.615859 3.734203 4.523204 4.153124 19 C 5.127516 3.026505 2.527703 4.028091 3.564743 20 C 4.544115 3.565244 3.432473 4.628714 3.026935 21 O 5.401170 3.331708 2.789904 4.352987 3.331677 22 O 5.096660 4.412852 4.301419 5.402037 3.533329 23 O 6.090078 3.532700 2.807535 4.352341 4.412265 11 12 13 14 15 11 H 0.000000 12 H 1.743337 0.000000 13 H 2.501804 2.575119 0.000000 14 H 4.221004 4.216425 4.884333 0.000000 15 C 2.984288 3.967438 2.674951 3.738811 0.000000 16 H 3.733318 4.523561 2.633794 4.474335 1.080139 17 C 3.494823 4.350594 3.739352 2.673515 1.398186 18 H 4.503225 5.155060 4.474735 2.632649 2.216510 19 C 3.431409 4.628099 4.531866 3.066878 2.317915 20 C 2.527262 4.028364 3.068801 4.531095 1.479487 21 O 2.789240 4.352647 4.142773 4.141373 2.331080 22 O 2.807403 4.352737 3.170064 5.652061 2.437568 23 O 4.300488 5.401256 5.652638 3.167658 3.494585 16 17 18 19 20 16 H 0.000000 17 C 2.216622 0.000000 18 H 2.679509 1.080149 0.000000 19 C 3.319448 1.479552 2.217388 0.000000 20 C 2.217323 2.318010 3.319373 2.277215 0.000000 21 O 3.305144 2.331143 3.305097 1.400162 1.400247 22 O 2.814934 3.494759 4.465639 3.414531 1.202153 23 O 4.465625 2.437486 2.814859 1.202102 3.414511 21 22 23 21 O 0.000000 22 O 2.272457 0.000000 23 O 2.272394 4.485235 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 2.333396 -0.701534 -0.700675 2 6 0 1.409912 -1.366762 0.100042 3 6 0 1.410529 1.367223 0.100376 4 6 0 2.333709 0.701798 -0.700529 5 1 0 2.870974 -1.239821 -1.478054 6 1 0 2.871545 1.240055 -1.477744 7 6 0 1.033608 -0.778884 1.444203 8 1 0 0.078752 -1.183468 1.790934 9 1 0 1.781678 -1.140458 2.161902 10 6 0 1.033326 0.779224 1.444170 11 1 0 0.078042 1.183482 1.790087 12 1 0 1.780593 1.141070 2.162578 13 1 0 1.285067 2.442420 -0.003566 14 1 0 1.284142 -2.441913 -0.003990 15 6 0 -0.413410 0.699165 -1.113340 16 1 0 -0.126895 1.339951 -1.934317 17 6 0 -0.412823 -0.699022 -1.113191 18 1 0 -0.126283 -1.339558 -1.934367 19 6 0 -1.485597 -1.138774 -0.194033 20 6 0 -1.486361 1.138441 -0.194268 21 8 0 -2.035537 -0.000340 0.407622 22 8 0 -1.877657 2.242349 0.076743 23 8 0 -1.876223 -2.242886 0.076886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960405 0.8578361 0.6607283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23049 -10.23046 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12479 -1.06178 Alpha occ. eigenvalues -- -1.02262 -0.87015 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68533 -0.63852 -0.62134 -0.61581 -0.57092 Alpha occ. eigenvalues -- -0.53393 -0.50652 -0.50298 -0.48944 -0.46037 Alpha occ. eigenvalues -- -0.45475 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37150 -0.36852 Alpha occ. eigenvalues -- -0.35454 -0.34495 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24221 Alpha virt. eigenvalues -- -0.07837 -0.05185 0.03433 0.04517 0.07075 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14890 0.15049 0.17166 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19715 0.21324 0.21440 0.22512 0.24407 Alpha virt. eigenvalues -- 0.27109 0.27923 0.32360 0.32747 0.39001 Alpha virt. eigenvalues -- 0.40195 0.42378 0.44883 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49414 0.51147 0.52325 0.53599 0.54194 Alpha virt. eigenvalues -- 0.55995 0.57676 0.58960 0.60043 0.60782 Alpha virt. eigenvalues -- 0.61609 0.63705 0.64182 0.64842 0.67740 Alpha virt. eigenvalues -- 0.69900 0.69972 0.73262 0.76280 0.76495 Alpha virt. eigenvalues -- 0.77491 0.79628 0.80066 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82590 0.83831 0.84020 0.85384 0.86170 Alpha virt. eigenvalues -- 0.86521 0.88675 0.89328 0.91073 0.93351 Alpha virt. eigenvalues -- 0.94481 0.97575 0.98521 0.99974 1.00653 Alpha virt. eigenvalues -- 1.03269 1.07048 1.07701 1.10071 1.10354 Alpha virt. eigenvalues -- 1.13341 1.16480 1.17539 1.21534 1.22907 Alpha virt. eigenvalues -- 1.24027 1.27625 1.33208 1.35510 1.38809 Alpha virt. eigenvalues -- 1.38842 1.39710 1.43778 1.47162 1.47357 Alpha virt. eigenvalues -- 1.48141 1.50625 1.51637 1.60112 1.62370 Alpha virt. eigenvalues -- 1.68572 1.70750 1.71629 1.73497 1.76196 Alpha virt. eigenvalues -- 1.77183 1.78517 1.80424 1.80974 1.83293 Alpha virt. eigenvalues -- 1.84657 1.85171 1.85182 1.87104 1.89816 Alpha virt. eigenvalues -- 1.94871 1.95137 1.95993 1.98230 1.98767 Alpha virt. eigenvalues -- 2.04125 2.04613 2.06714 2.09129 2.09881 Alpha virt. eigenvalues -- 2.14581 2.15958 2.22476 2.22939 2.25714 Alpha virt. eigenvalues -- 2.25853 2.28495 2.29269 2.30861 2.36274 Alpha virt. eigenvalues -- 2.36514 2.40350 2.42289 2.44873 2.50044 Alpha virt. eigenvalues -- 2.52776 2.55805 2.58304 2.62666 2.64353 Alpha virt. eigenvalues -- 2.65733 2.65979 2.67465 2.69518 2.70054 Alpha virt. eigenvalues -- 2.72318 2.81567 2.82325 2.90345 2.91230 Alpha virt. eigenvalues -- 2.99706 3.02475 3.09365 3.14503 3.23543 Alpha virt. eigenvalues -- 4.04709 4.11116 4.12112 4.20150 4.28962 Alpha virt. eigenvalues -- 4.29807 4.37607 4.39950 4.48865 4.55249 Alpha virt. eigenvalues -- 4.58737 4.73830 4.97447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899126 0.538548 -0.039093 0.515045 0.370496 -0.047980 2 C 0.538548 4.980006 -0.022558 -0.039116 -0.048877 0.005577 3 C -0.039093 -0.022558 4.979716 0.538696 0.005577 -0.048871 4 C 0.515045 -0.039116 0.538696 4.898890 -0.047974 0.370500 5 H 0.370496 -0.048877 0.005577 -0.047974 0.585888 -0.006808 6 H -0.047980 0.005577 -0.048871 0.370500 -0.006808 0.585891 7 C -0.031784 0.381312 -0.033584 -0.029340 0.005146 -0.000145 8 H 0.003528 -0.031158 0.001463 0.000809 -0.000168 0.000014 9 H -0.006094 -0.038423 0.001983 0.001710 -0.000045 -0.000004 10 C -0.029363 -0.033571 0.381317 -0.031776 -0.000144 0.005147 11 H 0.000810 0.001457 -0.031155 0.003522 0.000014 -0.000168 12 H 0.001704 0.001990 -0.038419 -0.006079 -0.000004 -0.000045 13 H 0.006562 0.000206 0.364985 -0.039224 -0.000125 -0.006821 14 H -0.039217 0.364975 0.000206 0.006563 -0.006822 -0.000125 15 C -0.028585 -0.016576 0.099252 -0.010263 -0.000162 0.000793 16 H -0.000016 0.000915 -0.010182 -0.004724 -0.000002 0.000773 17 C -0.010335 0.099400 -0.016554 -0.028577 0.000793 -0.000162 18 H -0.004750 -0.010238 0.000917 -0.000016 0.000776 -0.000002 19 C 0.000633 -0.002020 -0.000145 0.000413 -0.000021 0.000006 20 C 0.000412 -0.000146 -0.001994 0.000630 0.000006 -0.000021 21 O -0.000002 -0.001353 -0.001347 -0.000002 0.000000 0.000000 22 O 0.000003 0.000013 -0.000619 0.000156 0.000000 -0.000001 23 O 0.000157 -0.000620 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031784 0.003528 -0.006094 -0.029363 0.000810 0.001704 2 C 0.381312 -0.031158 -0.038423 -0.033571 0.001457 0.001990 3 C -0.033584 0.001463 0.001983 0.381317 -0.031155 -0.038419 4 C -0.029340 0.000809 0.001710 -0.031776 0.003522 -0.006079 5 H 0.005146 -0.000168 -0.000045 -0.000144 0.000014 -0.000004 6 H -0.000145 0.000014 -0.000004 0.005147 -0.000168 -0.000045 7 C 5.081243 0.360088 0.376803 0.321567 -0.026253 -0.032821 8 H 0.360088 0.544377 -0.035924 -0.026255 -0.008523 0.003821 9 H 0.376803 -0.035924 0.572296 -0.032819 0.003827 -0.012202 10 C 0.321567 -0.026255 -0.032819 5.081293 0.360062 0.376793 11 H -0.026253 -0.008523 0.003827 0.360062 0.544396 -0.035934 12 H -0.032821 0.003821 -0.012202 0.376793 -0.035934 0.572307 13 H 0.004810 -0.000129 -0.000103 -0.045520 -0.000894 -0.000818 14 H -0.045509 -0.000898 -0.000816 0.004810 -0.000129 -0.000103 15 C -0.009508 0.000915 0.000118 -0.004650 -0.008277 0.001871 16 H 0.000096 -0.000021 0.000005 0.000907 0.000149 -0.000035 17 C -0.004694 -0.008252 0.001873 -0.009495 0.000916 0.000119 18 H 0.000911 0.000149 -0.000035 0.000096 -0.000022 0.000005 19 C -0.004092 0.008005 0.000185 0.000599 -0.000194 -0.000059 20 C 0.000603 -0.000193 -0.000059 -0.004090 0.008006 0.000185 21 O 0.001227 -0.000014 0.000040 0.001218 -0.000008 0.000040 22 O 0.000025 -0.000013 -0.000001 -0.003725 0.004271 -0.000022 23 O -0.003730 0.004266 -0.000022 0.000025 -0.000014 -0.000001 13 14 15 16 17 18 1 C 0.006562 -0.039217 -0.028585 -0.000016 -0.010335 -0.004750 2 C 0.000206 0.364975 -0.016576 0.000915 0.099400 -0.010238 3 C 0.364985 0.000206 0.099252 -0.010182 -0.016554 0.000917 4 C -0.039224 0.006563 -0.010263 -0.004724 -0.028577 -0.000016 5 H -0.000125 -0.006822 -0.000162 -0.000002 0.000793 0.000776 6 H -0.006821 -0.000125 0.000793 0.000773 -0.000162 -0.000002 7 C 0.004810 -0.045509 -0.009508 0.000096 -0.004694 0.000911 8 H -0.000129 -0.000898 0.000915 -0.000021 -0.008252 0.000149 9 H -0.000103 -0.000816 0.000118 0.000005 0.001873 -0.000035 10 C -0.045520 0.004810 -0.004650 0.000907 -0.009495 0.000096 11 H -0.000894 -0.000129 -0.008277 0.000149 0.000916 -0.000022 12 H -0.000818 -0.000103 0.001871 -0.000035 0.000119 0.000005 13 H 0.562711 -0.000003 -0.011802 -0.000683 0.001321 -0.000033 14 H -0.000003 0.562686 0.001326 -0.000033 -0.011847 -0.000686 15 C -0.011802 0.001326 5.385682 0.365859 0.356617 -0.031292 16 H -0.000683 -0.000033 0.365859 0.528257 -0.031294 -0.002777 17 C 0.001321 -0.011847 0.356617 -0.031294 5.385860 0.365879 18 H -0.000033 -0.000686 -0.031292 -0.002777 0.365879 0.528261 19 C -0.000007 -0.000331 -0.029151 0.004087 0.327189 -0.029689 20 C -0.000328 -0.000007 0.327342 -0.029696 -0.029134 0.004085 21 O 0.000042 0.000042 -0.098192 0.002657 -0.098211 0.002655 22 O 0.002150 0.000000 -0.074037 0.000191 0.003830 -0.000034 23 O 0.000000 0.002166 0.003831 -0.000034 -0.074056 0.000190 19 20 21 22 23 1 C 0.000633 0.000412 -0.000002 0.000003 0.000157 2 C -0.002020 -0.000146 -0.001353 0.000013 -0.000620 3 C -0.000145 -0.001994 -0.001347 -0.000619 0.000013 4 C 0.000413 0.000630 -0.000002 0.000156 0.000003 5 H -0.000021 0.000006 0.000000 0.000000 -0.000001 6 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 7 C -0.004092 0.000603 0.001227 0.000025 -0.003730 8 H 0.008005 -0.000193 -0.000014 -0.000013 0.004266 9 H 0.000185 -0.000059 0.000040 -0.000001 -0.000022 10 C 0.000599 -0.004090 0.001218 -0.003725 0.000025 11 H -0.000194 0.008006 -0.000008 0.004271 -0.000014 12 H -0.000059 0.000185 0.000040 -0.000022 -0.000001 13 H -0.000007 -0.000328 0.000042 0.002150 0.000000 14 H -0.000331 -0.000007 0.000042 0.000000 0.002166 15 C -0.029151 0.327342 -0.098192 -0.074037 0.003831 16 H 0.004087 -0.029696 0.002657 0.000191 -0.000034 17 C 0.327189 -0.029134 -0.098211 0.003830 -0.074056 18 H -0.029689 0.004085 0.002655 -0.000034 0.000190 19 C 4.324282 -0.024424 0.208996 -0.000007 0.590909 20 C -0.024424 4.324288 0.208892 0.590907 -0.000006 21 O 0.208996 0.208892 8.376377 -0.063860 -0.063865 22 O -0.000007 0.590907 -0.063860 7.998530 -0.000030 23 O 0.590909 -0.000006 -0.063865 -0.000030 7.998525 Mulliken charges: 1 1 C -0.099807 2 C -0.129742 3 C -0.129604 4 C -0.099843 5 H 0.142457 6 H 0.142453 7 C -0.312369 8 H 0.184115 9 H 0.167706 10 C -0.312426 11 H 0.184140 12 H 0.167704 13 H 0.163704 14 H 0.163751 15 C -0.221112 16 H 0.175600 17 C -0.221184 18 H 0.175650 19 C 0.624834 20 C 0.624743 21 O -0.475332 22 O -0.457729 23 O -0.457708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042650 2 C 0.034008 3 C 0.034100 4 C 0.042610 7 C 0.039452 10 C 0.039418 15 C -0.045512 17 C -0.045534 19 C 0.624834 20 C 0.624743 21 O -0.475332 22 O -0.457729 23 O -0.457708 Electronic spatial extent (au): = 1897.6468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3054 Y= 0.0002 Z= -1.6308 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4254 YY= -81.7935 ZZ= -68.4226 XY= 0.0036 XZ= 1.7940 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2116 YY= -4.5797 ZZ= 8.7912 XY= 0.0036 XZ= 1.7940 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6196 YYY= 0.0132 ZZZ= 0.8593 XYY= 26.9303 XXY= -0.0135 XXZ= -10.7930 XZZ= -0.2228 YZZ= -0.0018 YYZ= -4.0750 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6113 YYYY= -844.8821 ZZZZ= -410.7935 XXXY= 0.0436 XXXZ= -8.2867 YYYX= 0.0140 YYYZ= 0.0065 ZZZX= -4.1926 ZZZY= 0.0032 XXYY= -374.6449 XXZZ= -253.5659 YYZZ= -189.1573 XXYZ= -0.0016 YYXZ= -0.9510 ZZXY= -0.0022 N-N= 8.142174995594D+02 E-N=-3.055787292100D+03 KE= 6.071039943815D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C10H10O3|PW1413|18- Feb-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||PSRWEXOTSB3LYP||0,1|C,0.7586850584,-2.3 215847825,0.703267045|C,0.4843368518,-1.9556179047,-0.6110005863|C,-0. 8868553399,-0.7171852373,1.4041401863|C,0.0548852097,-1.6858999098,1.7 376325198|H,1.6503711857,-2.8997180862,0.9350394655|H,0.406617781,-1.7 764016354,2.7628864746|C,-0.9342522088,-1.5949515511,-1.0002302133|H,- 0.9457741146,-1.0041690375,-1.9202860226|H,-1.43654331,-2.5380512109,- 1.2526236602|C,-1.7154511428,-0.8885715913,0.1480101626|H,-2.131796468 1,0.0692903721,-0.175726978|H,-2.581012668,-1.503242511,0.4280698368|H ,-1.3254612514,-0.1020902778,2.1863647189|H,1.124042816,-2.3147656729, -1.413732955|C,0.6533434159,0.7863608106,0.6210059251|H,1.0134554352,0 .9696564297,1.6227153833|C,1.354228526,0.1521699966,-0.4092791005|H,2. 3569795366,-0.2452113339,-0.3518240792|C,0.8780223276,0.7301418462,-1. 6853087246|C,-0.2635287361,1.7628745372,-0.0072047339|O,-0.1622473919, 1.6217473909,-1.3966348196|O,-1.0158596361,2.5578889188,0.489909043|O, 1.232835994,0.5239210703,-2.8151889976||Version=EM64W-G09RevD.01|State =1-A|HF=-612.6793354|RMSD=5.208e-009|RMSF=2.009e-005|Dipole=0.3684625, -1.7125236,1.3038108|Quadrupole=4.1656021,-2.487902,-1.6777001,2.53968 58,3.5865005,1.1603678|PG=C01 [X(C10H10O3)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 1 hours 41 minutes 37.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 16:56:21 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" -------------- PSRWEXOTSB3LYP -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7586850584,-2.3215847825,0.703267045 C,0,0.4843368518,-1.9556179047,-0.6110005863 C,0,-0.8868553399,-0.7171852373,1.4041401863 C,0,0.0548852097,-1.6858999098,1.7376325198 H,0,1.6503711857,-2.8997180862,0.9350394655 H,0,0.406617781,-1.7764016354,2.7628864746 C,0,-0.9342522088,-1.5949515511,-1.0002302133 H,0,-0.9457741146,-1.0041690375,-1.9202860226 H,0,-1.43654331,-2.5380512109,-1.2526236602 C,0,-1.7154511428,-0.8885715913,0.1480101626 H,0,-2.1317964681,0.0692903721,-0.175726978 H,0,-2.581012668,-1.503242511,0.4280698368 H,0,-1.3254612514,-0.1020902778,2.1863647189 H,0,1.124042816,-2.3147656729,-1.413732955 C,0,0.6533434159,0.7863608106,0.6210059251 H,0,1.0134554352,0.9696564297,1.6227153833 C,0,1.354228526,0.1521699966,-0.4092791005 H,0,2.3569795366,-0.2452113339,-0.3518240792 C,0,0.8780223276,0.7301418462,-1.6853087246 C,0,-0.2635287361,1.7628745372,-0.0072047339 O,0,-0.1622473919,1.6217473909,-1.3966348196 O,0,-1.0158596361,2.5578889188,0.489909043 O,0,1.232835994,0.5239210703,-2.8151889976 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4033 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2891 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5581 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3982 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4796 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2022 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.563 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1758 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6603 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.3397 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.6254 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.819 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.0983 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.1665 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.3722 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.3557 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.6241 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 94.809 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.0994 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.1255 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.387 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5608 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6633 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1761 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.7787 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.4407 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8407 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.4175 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.7064 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2361 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8433 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.7774 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 106.4454 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.7068 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2344 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.4125 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 91.0599 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 106.9346 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 99.3071 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.3855 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 119.2347 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 107.2864 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 106.9831 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 91.0724 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.2872 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.3728 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 107.2764 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 119.2345 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.0636 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 130.4371 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.488 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 108.0583 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 130.4472 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.4829 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 108.8141 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.6103 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.209 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.7327 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 158.8588 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.6782 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -97.7981 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0019 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.6097 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.6091 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0026 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 159.8215 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.072 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7313 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.1132 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 68.9933 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.2034 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 58.9668 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.0734 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.1233 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -58.1884 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 70.5602 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -169.5708 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.5881 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -168.6634 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -48.7943 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.1078 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -50.3593 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 69.5098 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.5841 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -158.8802 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -170.1959 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.6602 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -67.7087 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 97.8271 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6554 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -159.747 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.1504 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.242 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.1504 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -68.9522 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 67.167 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -58.9246 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.0272 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -70.5783 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 58.1658 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 169.5526 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 168.6391 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.6169 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 48.7699 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 50.3404 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.0844 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -69.5288 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0483 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 125.5432 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.2343 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -125.6391 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0477 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.1749 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.1314 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2772 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0546 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0119 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -104.4211 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 105.7774 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 104.3938 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0392 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -149.8406 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -105.7602 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 149.8068 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0053 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -106.828 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) 71.924 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 156.672 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) -24.576 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 4.2802 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) -176.9677 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) 106.8606 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) -71.9051 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) -4.2895 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 176.9448 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) -156.6364 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 24.5979 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) 7.0426 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -174.059 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) -7.039 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 174.0746 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 0.758685 -2.321585 0.703267 2 6 0 0.484337 -1.955618 -0.611001 3 6 0 -0.886855 -0.717185 1.404140 4 6 0 0.054885 -1.685900 1.737633 5 1 0 1.650371 -2.899718 0.935039 6 1 0 0.406618 -1.776402 2.762886 7 6 0 -0.934252 -1.594952 -1.000230 8 1 0 -0.945774 -1.004169 -1.920286 9 1 0 -1.436543 -2.538051 -1.252624 10 6 0 -1.715451 -0.888572 0.148010 11 1 0 -2.131796 0.069290 -0.175727 12 1 0 -2.581013 -1.503243 0.428070 13 1 0 -1.325461 -0.102090 2.186365 14 1 0 1.124043 -2.314766 -1.413733 15 6 0 0.653343 0.786361 0.621006 16 1 0 1.013455 0.969656 1.622715 17 6 0 1.354229 0.152170 -0.409279 18 1 0 2.356980 -0.245211 -0.351824 19 6 0 0.878022 0.730142 -1.685309 20 6 0 -0.263529 1.762875 -0.007205 21 8 0 -0.162247 1.621747 -1.396635 22 8 0 -1.015860 2.557889 0.489909 23 8 0 1.232836 0.523921 -2.815189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391581 0.000000 3 C 2.402733 2.733985 0.000000 4 C 1.403332 2.402760 1.391582 0.000000 5 H 1.087686 2.154345 3.379500 2.159418 0.000000 6 H 2.159446 3.379537 2.154345 1.087682 2.479876 7 C 2.509170 1.514587 2.560023 2.912483 3.482522 8 H 3.394672 2.159792 3.337310 3.853108 4.299530 9 H 2.948117 2.107294 3.267431 3.448500 3.800752 10 C 2.912591 2.560030 1.514532 2.509327 3.999111 11 H 3.852765 3.336745 2.159723 3.394586 4.934937 12 H 3.449492 3.268131 2.107313 2.948945 4.484615 13 H 3.386650 3.812635 1.087471 2.148295 4.271781 14 H 2.148307 1.087470 3.812661 3.386691 2.477079 15 C 3.110818 3.010789 2.290450 2.777963 3.831430 16 H 3.426742 3.718425 2.550371 2.825605 3.981284 17 C 2.777030 2.289142 3.011100 3.110631 3.347972 18 H 2.824728 2.549403 3.718687 3.426522 3.033434 19 C 3.877186 2.919320 3.841125 4.269817 4.542976 20 C 4.269953 3.840711 2.920809 3.878130 5.127437 21 O 4.561532 3.719252 3.720215 4.561941 5.400550 22 O 5.196517 4.882042 3.402730 4.551159 6.090353 23 O 4.549863 3.401001 4.882231 5.196062 5.095081 6 7 8 9 10 6 H 0.000000 7 C 3.998988 0.000000 8 H 4.935323 1.093462 0.000000 9 H 4.483489 1.097923 1.743394 0.000000 10 C 3.482671 1.558108 2.209890 2.181822 0.000000 11 H 4.299485 2.209891 2.366950 2.905394 1.093457 12 H 3.801568 2.181805 2.904799 2.281528 1.097930 13 H 2.477053 3.540631 4.221669 4.215790 2.219354 14 H 4.271848 2.219391 2.501680 2.575347 3.540593 15 C 3.349071 3.289303 3.495903 4.350842 2.939441 16 H 3.034646 4.153387 4.504157 5.155005 3.615895 17 C 3.831447 2.939184 2.985008 3.966980 3.288867 18 H 3.981190 3.615859 3.734203 4.523204 4.153124 19 C 5.127516 3.026505 2.527703 4.028091 3.564743 20 C 4.544115 3.565244 3.432473 4.628714 3.026935 21 O 5.401170 3.331708 2.789904 4.352987 3.331677 22 O 5.096660 4.412852 4.301419 5.402037 3.533329 23 O 6.090078 3.532700 2.807535 4.352341 4.412265 11 12 13 14 15 11 H 0.000000 12 H 1.743337 0.000000 13 H 2.501804 2.575119 0.000000 14 H 4.221004 4.216425 4.884333 0.000000 15 C 2.984288 3.967438 2.674951 3.738811 0.000000 16 H 3.733318 4.523561 2.633794 4.474335 1.080139 17 C 3.494823 4.350594 3.739352 2.673515 1.398186 18 H 4.503225 5.155060 4.474735 2.632649 2.216510 19 C 3.431409 4.628099 4.531866 3.066878 2.317915 20 C 2.527262 4.028364 3.068801 4.531095 1.479487 21 O 2.789240 4.352647 4.142773 4.141373 2.331080 22 O 2.807403 4.352737 3.170064 5.652061 2.437568 23 O 4.300488 5.401256 5.652638 3.167658 3.494585 16 17 18 19 20 16 H 0.000000 17 C 2.216622 0.000000 18 H 2.679509 1.080149 0.000000 19 C 3.319448 1.479552 2.217388 0.000000 20 C 2.217323 2.318010 3.319373 2.277215 0.000000 21 O 3.305144 2.331143 3.305097 1.400162 1.400247 22 O 2.814934 3.494759 4.465639 3.414531 1.202153 23 O 4.465625 2.437486 2.814859 1.202102 3.414511 21 22 23 21 O 0.000000 22 O 2.272457 0.000000 23 O 2.272394 4.485235 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 2.333396 -0.701534 -0.700675 2 6 0 1.409912 -1.366762 0.100042 3 6 0 1.410529 1.367223 0.100376 4 6 0 2.333709 0.701798 -0.700529 5 1 0 2.870974 -1.239821 -1.478054 6 1 0 2.871545 1.240055 -1.477744 7 6 0 1.033608 -0.778884 1.444203 8 1 0 0.078752 -1.183468 1.790934 9 1 0 1.781678 -1.140458 2.161902 10 6 0 1.033326 0.779224 1.444170 11 1 0 0.078042 1.183482 1.790087 12 1 0 1.780593 1.141070 2.162578 13 1 0 1.285067 2.442420 -0.003566 14 1 0 1.284142 -2.441913 -0.003990 15 6 0 -0.413410 0.699165 -1.113340 16 1 0 -0.126895 1.339951 -1.934317 17 6 0 -0.412823 -0.699022 -1.113191 18 1 0 -0.126283 -1.339558 -1.934367 19 6 0 -1.485597 -1.138774 -0.194033 20 6 0 -1.486361 1.138441 -0.194268 21 8 0 -2.035537 -0.000340 0.407622 22 8 0 -1.877657 2.242349 0.076743 23 8 0 -1.876223 -2.242886 0.076886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960405 0.8578361 0.6607283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2174995594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWEXOTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679335375 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.19D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.22D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-12 4.26D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.73D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23049 -10.23046 -10.22485 -10.22430 -10.21124 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20906 -1.12479 -1.06178 Alpha occ. eigenvalues -- -1.02262 -0.87015 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68533 -0.63852 -0.62134 -0.61581 -0.57092 Alpha occ. eigenvalues -- -0.53393 -0.50652 -0.50298 -0.48944 -0.46037 Alpha occ. eigenvalues -- -0.45475 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39231 -0.37150 -0.36852 Alpha occ. eigenvalues -- -0.35454 -0.34495 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24221 Alpha virt. eigenvalues -- -0.07837 -0.05185 0.03433 0.04517 0.07075 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14890 0.15049 0.17166 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19715 0.21324 0.21440 0.22512 0.24407 Alpha virt. eigenvalues -- 0.27109 0.27923 0.32360 0.32747 0.39001 Alpha virt. eigenvalues -- 0.40195 0.42378 0.44883 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49414 0.51147 0.52325 0.53599 0.54194 Alpha virt. eigenvalues -- 0.55995 0.57676 0.58960 0.60043 0.60782 Alpha virt. eigenvalues -- 0.61609 0.63705 0.64182 0.64842 0.67740 Alpha virt. eigenvalues -- 0.69900 0.69972 0.73262 0.76280 0.76495 Alpha virt. eigenvalues -- 0.77491 0.79628 0.80066 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82590 0.83831 0.84020 0.85384 0.86170 Alpha virt. eigenvalues -- 0.86521 0.88675 0.89328 0.91073 0.93351 Alpha virt. eigenvalues -- 0.94481 0.97575 0.98521 0.99974 1.00653 Alpha virt. eigenvalues -- 1.03269 1.07048 1.07701 1.10071 1.10354 Alpha virt. eigenvalues -- 1.13341 1.16480 1.17539 1.21534 1.22907 Alpha virt. eigenvalues -- 1.24027 1.27625 1.33208 1.35510 1.38809 Alpha virt. eigenvalues -- 1.38842 1.39710 1.43778 1.47162 1.47357 Alpha virt. eigenvalues -- 1.48141 1.50625 1.51637 1.60112 1.62370 Alpha virt. eigenvalues -- 1.68572 1.70750 1.71629 1.73497 1.76196 Alpha virt. eigenvalues -- 1.77183 1.78517 1.80424 1.80974 1.83293 Alpha virt. eigenvalues -- 1.84657 1.85171 1.85182 1.87104 1.89816 Alpha virt. eigenvalues -- 1.94871 1.95137 1.95993 1.98230 1.98767 Alpha virt. eigenvalues -- 2.04125 2.04613 2.06714 2.09129 2.09881 Alpha virt. eigenvalues -- 2.14581 2.15958 2.22476 2.22939 2.25714 Alpha virt. eigenvalues -- 2.25853 2.28495 2.29269 2.30861 2.36274 Alpha virt. eigenvalues -- 2.36514 2.40350 2.42289 2.44873 2.50044 Alpha virt. eigenvalues -- 2.52776 2.55805 2.58304 2.62666 2.64353 Alpha virt. eigenvalues -- 2.65733 2.65979 2.67465 2.69518 2.70054 Alpha virt. eigenvalues -- 2.72318 2.81567 2.82325 2.90345 2.91230 Alpha virt. eigenvalues -- 2.99706 3.02475 3.09365 3.14503 3.23543 Alpha virt. eigenvalues -- 4.04709 4.11116 4.12112 4.20150 4.28962 Alpha virt. eigenvalues -- 4.29807 4.37607 4.39950 4.48865 4.55249 Alpha virt. eigenvalues -- 4.58737 4.73830 4.97447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899127 0.538548 -0.039093 0.515045 0.370496 -0.047980 2 C 0.538548 4.980006 -0.022558 -0.039116 -0.048877 0.005577 3 C -0.039093 -0.022558 4.979716 0.538696 0.005577 -0.048871 4 C 0.515045 -0.039116 0.538696 4.898890 -0.047974 0.370500 5 H 0.370496 -0.048877 0.005577 -0.047974 0.585888 -0.006808 6 H -0.047980 0.005577 -0.048871 0.370500 -0.006808 0.585891 7 C -0.031784 0.381312 -0.033584 -0.029341 0.005146 -0.000145 8 H 0.003528 -0.031158 0.001463 0.000809 -0.000168 0.000014 9 H -0.006094 -0.038423 0.001983 0.001710 -0.000045 -0.000004 10 C -0.029363 -0.033571 0.381317 -0.031776 -0.000144 0.005147 11 H 0.000810 0.001457 -0.031155 0.003522 0.000014 -0.000168 12 H 0.001704 0.001990 -0.038419 -0.006079 -0.000004 -0.000045 13 H 0.006562 0.000206 0.364985 -0.039224 -0.000125 -0.006821 14 H -0.039217 0.364975 0.000206 0.006563 -0.006822 -0.000125 15 C -0.028585 -0.016576 0.099252 -0.010263 -0.000162 0.000793 16 H -0.000016 0.000915 -0.010182 -0.004724 -0.000002 0.000773 17 C -0.010335 0.099400 -0.016554 -0.028577 0.000793 -0.000162 18 H -0.004750 -0.010238 0.000917 -0.000016 0.000776 -0.000002 19 C 0.000633 -0.002020 -0.000145 0.000413 -0.000021 0.000006 20 C 0.000412 -0.000146 -0.001994 0.000630 0.000006 -0.000021 21 O -0.000002 -0.001353 -0.001347 -0.000002 0.000000 0.000000 22 O 0.000003 0.000013 -0.000619 0.000156 0.000000 -0.000001 23 O 0.000157 -0.000620 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031784 0.003528 -0.006094 -0.029363 0.000810 0.001704 2 C 0.381312 -0.031158 -0.038423 -0.033571 0.001457 0.001990 3 C -0.033584 0.001463 0.001983 0.381317 -0.031155 -0.038419 4 C -0.029341 0.000809 0.001710 -0.031776 0.003522 -0.006079 5 H 0.005146 -0.000168 -0.000045 -0.000144 0.000014 -0.000004 6 H -0.000145 0.000014 -0.000004 0.005147 -0.000168 -0.000045 7 C 5.081244 0.360088 0.376803 0.321567 -0.026253 -0.032821 8 H 0.360088 0.544377 -0.035924 -0.026255 -0.008523 0.003821 9 H 0.376803 -0.035924 0.572296 -0.032819 0.003827 -0.012202 10 C 0.321567 -0.026255 -0.032819 5.081292 0.360062 0.376793 11 H -0.026253 -0.008523 0.003827 0.360062 0.544396 -0.035934 12 H -0.032821 0.003821 -0.012202 0.376793 -0.035934 0.572307 13 H 0.004810 -0.000129 -0.000103 -0.045520 -0.000894 -0.000818 14 H -0.045509 -0.000898 -0.000816 0.004810 -0.000129 -0.000103 15 C -0.009508 0.000915 0.000118 -0.004650 -0.008277 0.001871 16 H 0.000096 -0.000021 0.000005 0.000907 0.000149 -0.000035 17 C -0.004694 -0.008252 0.001873 -0.009495 0.000916 0.000119 18 H 0.000911 0.000149 -0.000035 0.000096 -0.000022 0.000005 19 C -0.004092 0.008005 0.000185 0.000599 -0.000194 -0.000059 20 C 0.000603 -0.000193 -0.000059 -0.004090 0.008006 0.000185 21 O 0.001227 -0.000014 0.000040 0.001218 -0.000008 0.000040 22 O 0.000025 -0.000013 -0.000001 -0.003725 0.004271 -0.000022 23 O -0.003730 0.004266 -0.000022 0.000025 -0.000014 -0.000001 13 14 15 16 17 18 1 C 0.006562 -0.039217 -0.028585 -0.000016 -0.010335 -0.004750 2 C 0.000206 0.364975 -0.016576 0.000915 0.099400 -0.010238 3 C 0.364985 0.000206 0.099252 -0.010182 -0.016554 0.000917 4 C -0.039224 0.006563 -0.010263 -0.004724 -0.028577 -0.000016 5 H -0.000125 -0.006822 -0.000162 -0.000002 0.000793 0.000776 6 H -0.006821 -0.000125 0.000793 0.000773 -0.000162 -0.000002 7 C 0.004810 -0.045509 -0.009508 0.000096 -0.004694 0.000911 8 H -0.000129 -0.000898 0.000915 -0.000021 -0.008252 0.000149 9 H -0.000103 -0.000816 0.000118 0.000005 0.001873 -0.000035 10 C -0.045520 0.004810 -0.004650 0.000907 -0.009495 0.000096 11 H -0.000894 -0.000129 -0.008277 0.000149 0.000916 -0.000022 12 H -0.000818 -0.000103 0.001871 -0.000035 0.000119 0.000005 13 H 0.562711 -0.000003 -0.011802 -0.000683 0.001321 -0.000033 14 H -0.000003 0.562686 0.001326 -0.000033 -0.011847 -0.000686 15 C -0.011802 0.001326 5.385682 0.365859 0.356618 -0.031292 16 H -0.000683 -0.000033 0.365859 0.528257 -0.031294 -0.002777 17 C 0.001321 -0.011847 0.356618 -0.031294 5.385858 0.365879 18 H -0.000033 -0.000686 -0.031292 -0.002777 0.365879 0.528261 19 C -0.000007 -0.000331 -0.029151 0.004087 0.327189 -0.029689 20 C -0.000328 -0.000007 0.327342 -0.029696 -0.029134 0.004085 21 O 0.000042 0.000042 -0.098192 0.002657 -0.098210 0.002655 22 O 0.002150 0.000000 -0.074037 0.000191 0.003830 -0.000034 23 O 0.000000 0.002166 0.003831 -0.000034 -0.074056 0.000190 19 20 21 22 23 1 C 0.000633 0.000412 -0.000002 0.000003 0.000157 2 C -0.002020 -0.000146 -0.001353 0.000013 -0.000620 3 C -0.000145 -0.001994 -0.001347 -0.000619 0.000013 4 C 0.000413 0.000630 -0.000002 0.000156 0.000003 5 H -0.000021 0.000006 0.000000 0.000000 -0.000001 6 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 7 C -0.004092 0.000603 0.001227 0.000025 -0.003730 8 H 0.008005 -0.000193 -0.000014 -0.000013 0.004266 9 H 0.000185 -0.000059 0.000040 -0.000001 -0.000022 10 C 0.000599 -0.004090 0.001218 -0.003725 0.000025 11 H -0.000194 0.008006 -0.000008 0.004271 -0.000014 12 H -0.000059 0.000185 0.000040 -0.000022 -0.000001 13 H -0.000007 -0.000328 0.000042 0.002150 0.000000 14 H -0.000331 -0.000007 0.000042 0.000000 0.002166 15 C -0.029151 0.327342 -0.098192 -0.074037 0.003831 16 H 0.004087 -0.029696 0.002657 0.000191 -0.000034 17 C 0.327189 -0.029134 -0.098210 0.003830 -0.074056 18 H -0.029689 0.004085 0.002655 -0.000034 0.000190 19 C 4.324282 -0.024424 0.208996 -0.000007 0.590909 20 C -0.024424 4.324287 0.208892 0.590907 -0.000006 21 O 0.208996 0.208892 8.376377 -0.063860 -0.063865 22 O -0.000007 0.590907 -0.063860 7.998530 -0.000030 23 O 0.590909 -0.000006 -0.063865 -0.000030 7.998526 Mulliken charges: 1 1 C -0.099808 2 C -0.129742 3 C -0.129604 4 C -0.099843 5 H 0.142457 6 H 0.142453 7 C -0.312369 8 H 0.184115 9 H 0.167706 10 C -0.312426 11 H 0.184140 12 H 0.167704 13 H 0.163704 14 H 0.163751 15 C -0.221112 16 H 0.175600 17 C -0.221182 18 H 0.175650 19 C 0.624834 20 C 0.624743 21 O -0.475332 22 O -0.457729 23 O -0.457709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042649 2 C 0.034009 3 C 0.034100 4 C 0.042610 7 C 0.039452 10 C 0.039418 15 C -0.045512 17 C -0.045533 19 C 0.624834 20 C 0.624743 21 O -0.475332 22 O -0.457729 23 O -0.457709 APT charges: 1 1 C -0.068491 2 C 0.073267 3 C 0.073868 4 C -0.068718 5 H 0.031985 6 H 0.031977 7 C 0.047774 8 H 0.012528 9 H -0.011349 10 C 0.047595 11 H 0.012576 12 H -0.011323 13 H 0.003779 14 H 0.003863 15 C -0.130352 16 H 0.019757 17 C -0.129448 18 H 0.019635 19 C 1.096678 20 C 1.097008 21 O -0.751545 22 O -0.700589 23 O -0.700476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036507 2 C 0.077130 3 C 0.077647 4 C -0.036740 7 C 0.048953 10 C 0.048848 15 C -0.110595 17 C -0.109813 19 C 1.096678 20 C 1.097008 21 O -0.751545 22 O -0.700589 23 O -0.700476 Electronic spatial extent (au): = 1897.6468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3053 Y= 0.0002 Z= -1.6308 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4254 YY= -81.7935 ZZ= -68.4226 XY= 0.0036 XZ= 1.7940 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2116 YY= -4.5797 ZZ= 8.7912 XY= 0.0036 XZ= 1.7940 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6196 YYY= 0.0132 ZZZ= 0.8593 XYY= 26.9303 XXY= -0.0135 XXZ= -10.7930 XZZ= -0.2228 YZZ= -0.0018 YYZ= -4.0750 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6115 YYYY= -844.8822 ZZZZ= -410.7935 XXXY= 0.0435 XXXZ= -8.2867 YYYX= 0.0139 YYYZ= 0.0065 ZZZX= -4.1926 ZZZY= 0.0032 XXYY= -374.6450 XXZZ= -253.5659 YYZZ= -189.1573 XXYZ= -0.0016 YYXZ= -0.9510 ZZXY= -0.0022 N-N= 8.142174995594D+02 E-N=-3.055787289667D+03 KE= 6.071039956099D+02 Exact polarizability: 125.208 -0.012 122.735 -4.396 0.004 86.855 Approx polarizability: 224.901 -0.060 242.490 -7.472 0.015 134.561 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.4179 -5.9473 -4.5674 -0.0007 -0.0004 -0.0002 Low frequencies --- 9.8660 57.0978 109.0710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1988250 15.9451584 7.6801112 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.4179 57.0862 109.0672 Red. masses -- 7.8089 4.5803 5.9915 Frc consts -- 0.9251 0.0088 0.0420 IR Inten -- 5.4327 0.4046 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.11 0.09 0.05 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.25 -0.01 0.11 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.25 -0.01 -0.11 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.11 0.09 -0.05 5 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.20 0.12 0.09 6 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.20 0.12 -0.09 7 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 8 1 -0.03 -0.01 -0.11 -0.17 0.34 0.04 0.07 -0.06 -0.03 9 1 -0.11 0.03 0.17 -0.18 0.14 0.11 0.03 0.12 0.14 10 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 11 1 -0.03 0.01 -0.11 0.17 0.34 -0.04 -0.08 -0.06 0.03 12 1 -0.11 -0.03 0.17 0.18 0.14 -0.11 -0.03 0.12 -0.14 13 1 0.19 0.07 0.10 0.18 0.04 -0.21 -0.38 -0.03 -0.14 14 1 0.19 -0.07 0.10 -0.18 0.04 0.21 0.38 -0.03 0.14 15 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 16 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.13 -0.05 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 18 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.13 0.05 19 6 -0.04 0.01 -0.02 0.00 -0.05 -0.09 -0.08 -0.03 -0.04 20 6 -0.04 -0.01 -0.02 0.00 -0.05 0.09 0.08 -0.03 0.04 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 22 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.25 0.01 0.11 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.25 0.01 -0.11 4 5 6 A A A Frequencies -- 135.4895 162.5758 181.0805 Red. masses -- 8.0315 6.4324 13.9021 Frc consts -- 0.0869 0.1002 0.2686 IR Inten -- 5.7500 0.2053 0.9864 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 2 6 0.15 0.00 0.03 -0.20 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.15 0.00 0.03 0.20 0.14 0.17 -0.06 0.00 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 7 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 8 1 0.26 0.01 0.10 0.05 0.06 0.06 -0.11 0.01 -0.01 9 1 0.28 0.00 0.01 0.12 0.01 -0.22 -0.12 0.00 0.01 10 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 11 1 0.26 -0.01 0.10 -0.05 0.06 -0.06 -0.11 -0.01 -0.01 12 1 0.28 0.00 0.01 -0.12 0.01 0.22 -0.12 0.00 0.01 13 1 0.17 0.01 0.04 0.17 0.14 0.18 -0.05 0.01 0.01 14 1 0.17 -0.01 0.04 -0.17 0.14 -0.18 -0.05 -0.01 0.01 15 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.09 16 1 0.05 -0.02 0.17 0.08 -0.22 -0.08 -0.10 -0.01 -0.12 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.09 18 1 0.05 0.02 0.17 -0.08 -0.22 0.08 -0.10 0.01 -0.12 19 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 20 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 22 8 -0.29 -0.02 -0.18 0.20 -0.05 0.00 -0.18 -0.05 -0.25 23 8 -0.29 0.02 -0.18 -0.20 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 224.6674 238.8285 364.4729 Red. masses -- 1.8653 3.7482 3.1245 Frc consts -- 0.0555 0.1260 0.2445 IR Inten -- 0.0017 2.1649 2.9580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 0.22 0.00 0.07 0.07 0.00 0.13 2 6 -0.02 -0.01 0.01 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.01 -0.01 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.13 5 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 6 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 7 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 8 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 9 1 0.41 0.22 -0.11 -0.22 0.02 -0.04 0.32 0.00 -0.15 10 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 11 1 -0.31 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 12 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 13 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.03 -0.08 14 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.18 0.03 -0.08 15 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 16 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 0.02 0.02 0.01 -0.06 0.01 0.01 -0.11 0.00 -0.15 19 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 20 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 22 8 0.00 0.00 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 23 8 0.00 0.00 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8110 414.7262 527.6790 Red. masses -- 9.8370 5.9305 3.6448 Frc consts -- 0.9592 0.6010 0.5980 IR Inten -- 7.9769 0.1945 0.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 -0.06 0.00 -0.09 0.21 -0.13 0.04 2 6 0.06 0.00 0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 0.06 0.00 0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 4 6 -0.06 0.00 -0.08 0.06 0.00 0.10 -0.21 -0.13 -0.04 5 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.17 0.48 -0.07 0.18 6 1 -0.18 0.01 -0.15 0.14 0.04 0.18 -0.48 -0.07 -0.18 7 6 -0.04 0.00 0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 8 1 -0.08 0.00 -0.08 0.06 0.06 0.00 0.09 0.06 -0.06 9 1 -0.12 -0.01 0.11 0.07 0.12 -0.08 0.12 0.08 -0.26 10 6 -0.04 0.00 0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 11 1 -0.08 0.00 -0.08 -0.06 0.06 0.00 -0.09 0.06 0.06 12 1 -0.12 0.01 0.11 -0.07 0.12 0.08 -0.12 0.08 0.26 13 1 0.12 0.01 0.10 0.06 0.03 -0.01 0.03 -0.03 -0.07 14 1 0.12 -0.01 0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 15 6 0.18 0.03 -0.09 0.26 0.02 0.26 -0.02 -0.01 0.01 16 1 0.24 -0.01 -0.10 0.22 0.15 0.35 0.03 0.02 0.05 17 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 18 1 0.24 0.01 -0.11 -0.22 0.15 -0.35 -0.03 0.02 -0.05 19 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 20 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 21 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 0.01 0.00 22 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 23 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.5180 592.8225 601.6401 Red. masses -- 3.5296 6.2208 4.9053 Frc consts -- 0.6510 1.2881 1.0461 IR Inten -- 0.1836 0.1954 10.1476 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 2 6 -0.13 0.06 0.02 0.01 0.33 0.02 0.05 -0.02 0.00 3 6 0.13 0.06 -0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 4 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 5 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 -0.09 0.00 -0.15 6 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 0.09 0.00 0.15 7 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 0.01 0.02 -0.01 8 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 9 1 0.18 -0.07 -0.09 -0.14 -0.11 0.20 -0.07 0.01 0.06 10 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 -0.01 0.02 0.01 11 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 12 1 -0.18 -0.07 0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 13 1 0.00 0.05 0.08 0.04 -0.32 0.09 0.04 -0.01 0.00 14 1 0.00 0.05 -0.08 0.04 0.32 0.09 -0.04 -0.01 0.00 15 6 0.00 0.06 0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 16 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 -0.40 0.33 0.13 17 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 18 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 0.40 0.33 -0.13 19 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 20 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 21 8 0.00 -0.05 0.00 0.05 0.00 0.02 0.00 -0.13 0.00 22 8 0.04 0.00 -0.06 0.00 0.09 0.02 0.14 0.06 -0.12 23 8 -0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 16 17 18 A A A Frequencies -- 627.4889 708.9993 732.9042 Red. masses -- 9.6855 7.8933 5.6493 Frc consts -- 2.2469 2.3378 1.7879 IR Inten -- 3.0030 26.7179 4.6414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.05 -0.04 -0.01 -0.04 0.01 -0.03 2 6 0.02 -0.13 0.01 0.03 0.01 0.00 0.00 -0.04 0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.00 0.00 0.04 0.01 4 6 -0.06 0.00 0.04 -0.05 -0.04 0.01 -0.04 -0.01 -0.03 5 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.24 -0.02 0.19 6 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.24 0.02 0.19 7 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.01 8 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 9 1 0.01 0.03 -0.03 -0.06 -0.01 0.06 -0.02 -0.03 0.01 10 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.02 -0.01 -0.02 11 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 12 1 0.01 -0.03 -0.03 0.06 -0.01 -0.06 -0.02 0.03 0.01 13 1 0.13 0.15 0.05 0.16 0.04 0.08 0.24 0.09 0.16 14 1 0.13 -0.15 0.05 -0.16 0.04 -0.08 0.24 -0.09 0.16 15 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.06 16 1 0.25 -0.21 -0.06 -0.02 0.28 -0.27 0.29 0.01 0.15 17 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.06 18 1 0.26 0.21 -0.06 0.01 0.28 0.26 0.29 -0.01 0.15 19 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.27 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.27 21 8 0.21 0.00 -0.11 0.00 -0.11 0.00 0.07 0.00 0.19 22 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 19 20 21 A A A Frequencies -- 744.1182 765.3989 828.1992 Red. masses -- 1.2103 7.0089 1.3788 Frc consts -- 0.3949 2.4192 0.5572 IR Inten -- 55.2376 5.5450 9.6579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.02 0.00 0.00 2 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.07 -0.03 3 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.07 -0.03 4 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.02 0.00 0.00 5 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.08 -0.08 6 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.08 -0.08 7 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.05 0.07 8 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.19 -0.19 9 1 0.04 0.01 -0.03 0.06 0.00 -0.12 -0.23 -0.27 0.25 10 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.05 0.07 11 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.19 -0.19 12 1 0.04 -0.01 -0.03 -0.06 0.00 0.12 -0.24 0.27 0.25 13 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.01 0.06 -0.10 14 1 0.37 -0.09 0.23 0.15 -0.05 0.05 -0.01 -0.06 -0.10 15 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 16 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.34 -0.08 -0.23 17 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 18 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.33 0.08 -0.22 19 6 0.03 0.00 0.03 0.36 -0.04 0.27 -0.01 0.00 -0.01 20 6 0.03 0.00 0.03 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 -0.01 0.07 0.05 0.08 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 -0.07 0.05 -0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.4164 839.6738 873.9740 Red. masses -- 1.6030 2.2967 1.4944 Frc consts -- 0.6639 0.9541 0.6726 IR Inten -- 0.6082 0.1930 7.7773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.01 -0.05 0.01 0.05 0.02 0.01 0.04 2 6 -0.02 -0.08 -0.01 -0.03 0.08 0.05 0.01 0.02 0.04 3 6 0.02 -0.08 0.01 -0.03 -0.09 0.05 0.01 -0.02 0.04 4 6 0.10 0.04 0.01 -0.04 -0.01 0.05 0.02 -0.01 0.04 5 1 0.16 -0.01 0.20 -0.02 -0.03 0.10 -0.28 0.04 -0.19 6 1 -0.16 -0.01 -0.20 -0.03 0.03 0.09 -0.28 -0.04 -0.19 7 6 -0.03 0.02 -0.05 0.10 0.15 -0.11 -0.02 0.03 -0.04 8 1 0.02 0.02 0.10 -0.09 0.43 -0.32 0.08 -0.10 0.08 9 1 0.07 0.04 -0.15 -0.20 -0.15 0.06 0.12 0.18 -0.12 10 6 0.03 0.03 0.05 0.10 -0.14 -0.11 -0.02 -0.03 -0.04 11 1 -0.02 0.03 -0.09 -0.09 -0.43 -0.32 0.08 0.10 0.08 12 1 -0.07 0.03 0.15 -0.21 0.15 0.06 0.12 -0.18 -0.12 13 1 -0.50 -0.17 -0.27 -0.02 -0.07 0.24 0.17 0.01 0.16 14 1 0.50 -0.17 0.26 0.00 0.06 0.26 0.17 -0.01 0.16 15 6 -0.04 0.03 -0.03 -0.01 0.00 -0.01 0.08 0.02 -0.04 16 1 0.10 0.08 0.06 0.00 0.02 0.01 -0.35 -0.10 -0.31 17 6 0.04 0.03 0.03 -0.01 0.00 0.00 0.08 -0.02 -0.04 18 1 -0.10 0.08 -0.06 0.00 -0.02 0.01 -0.35 0.09 -0.30 19 6 -0.04 0.02 0.00 0.02 0.00 0.01 -0.03 -0.01 -0.02 20 6 0.04 0.02 0.00 0.02 0.00 0.01 -0.03 0.01 -0.02 21 8 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.3168 897.9529 910.9695 Red. masses -- 3.6150 3.8300 2.7207 Frc consts -- 1.6997 1.8195 1.3302 IR Inten -- 2.8489 101.6946 17.6834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 1 -0.12 0.01 -0.08 -0.08 -0.13 0.10 0.15 0.20 -0.10 6 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.20 0.10 7 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 8 1 0.05 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 9 1 0.05 0.11 -0.05 0.08 -0.10 -0.24 -0.06 0.16 0.24 10 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 11 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 12 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 13 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.02 -0.10 0.19 14 1 0.04 0.01 0.06 0.08 0.02 0.13 0.02 -0.10 -0.18 15 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 16 1 -0.54 -0.22 -0.11 -0.45 -0.01 -0.18 0.16 0.18 0.23 17 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 18 1 -0.53 0.21 -0.10 0.47 -0.01 0.19 -0.16 0.18 -0.24 19 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.19 0.00 -0.18 0.00 0.33 0.00 0.00 0.18 0.00 22 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.9805 980.7528 984.8368 Red. masses -- 1.5007 1.7806 1.3169 Frc consts -- 0.8115 1.0091 0.7525 IR Inten -- 2.9114 9.1177 1.2605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 1 -0.13 -0.11 -0.03 0.54 -0.13 0.34 -0.23 0.11 -0.16 6 1 0.12 -0.11 0.03 -0.54 -0.13 -0.34 -0.23 -0.11 -0.16 7 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.04 0.01 8 1 0.02 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 9 1 -0.04 -0.10 0.02 -0.04 -0.07 0.11 -0.01 -0.17 -0.03 10 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 11 1 -0.02 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 12 1 0.04 -0.10 -0.02 0.04 -0.07 -0.11 -0.01 0.17 -0.03 13 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 14 1 0.05 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 15 6 -0.08 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 16 1 0.41 0.22 0.38 -0.04 -0.04 -0.03 0.12 0.17 0.17 17 6 0.08 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 18 1 -0.42 0.22 -0.38 0.04 -0.04 0.03 0.13 -0.17 0.18 19 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.3053 1027.3539 1054.7819 Red. masses -- 1.6808 2.5379 1.8318 Frc consts -- 1.0370 1.5782 1.2007 IR Inten -- 3.3784 5.0734 5.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 2 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.07 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.07 -0.02 0.06 4 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 1 -0.19 0.03 -0.29 -0.07 -0.04 -0.24 -0.05 0.00 0.04 6 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.04 7 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 8 1 -0.03 -0.02 0.13 -0.04 0.30 0.25 -0.04 0.13 -0.39 9 1 0.04 -0.03 -0.02 0.00 0.14 0.02 -0.23 -0.06 0.36 10 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 11 1 0.03 -0.01 -0.14 -0.03 -0.30 0.24 0.04 0.12 0.39 12 1 -0.04 -0.03 0.02 0.00 -0.15 0.03 0.23 -0.06 -0.36 13 1 -0.47 -0.01 -0.29 -0.05 0.17 0.33 -0.21 -0.07 -0.10 14 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 15 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 16 1 -0.08 -0.06 -0.10 0.04 0.18 0.14 -0.20 -0.03 -0.07 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 0.08 -0.06 0.10 0.04 -0.18 0.14 0.20 -0.03 0.07 19 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 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 34 35 36 A A A Frequencies -- 1069.1352 1074.8590 1115.0425 Red. masses -- 1.2678 2.3408 1.7233 Frc consts -- 0.8538 1.5934 1.2624 IR Inten -- 9.0660 17.6036 0.9077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 5 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 6 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 7 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 8 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 9 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 10 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 11 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 12 1 -0.01 -0.05 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 13 1 -0.13 -0.03 -0.03 -0.04 -0.01 0.02 0.08 -0.04 -0.35 14 1 -0.13 0.03 -0.03 0.04 -0.01 -0.02 0.08 0.04 -0.35 15 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 16 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 19 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.1947 1187.3083 1233.8590 Red. masses -- 1.1871 1.0495 1.1282 Frc consts -- 0.9758 0.8716 1.0120 IR Inten -- 0.6813 2.2887 7.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 2 6 0.05 0.03 -0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.02 3 6 -0.05 0.03 0.05 -0.02 0.00 0.01 -0.04 0.01 -0.02 4 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 5 1 -0.17 -0.35 0.15 0.18 0.41 -0.16 -0.08 -0.18 0.06 6 1 0.17 -0.35 -0.15 0.18 -0.41 -0.16 -0.08 0.18 0.06 7 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 8 1 -0.01 0.05 0.04 0.05 -0.26 -0.18 0.06 -0.22 -0.21 9 1 0.00 0.11 0.04 -0.02 0.00 0.04 -0.11 0.43 0.37 10 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.04 -0.01 0.00 11 1 0.01 0.05 -0.04 0.05 0.26 -0.18 0.06 0.22 -0.21 12 1 0.00 0.11 -0.04 -0.02 0.00 0.04 -0.11 -0.43 0.37 13 1 -0.28 0.05 0.47 -0.16 0.02 0.36 0.11 0.03 -0.04 14 1 0.28 0.05 -0.47 -0.16 -0.02 0.36 0.11 -0.03 -0.04 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 1 -0.01 0.02 0.01 0.07 -0.06 -0.02 0.07 -0.05 -0.02 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.01 0.02 -0.01 0.07 0.06 -0.02 0.07 0.05 -0.02 19 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.8079 1289.0920 1318.4167 Red. masses -- 7.3343 1.0892 2.0520 Frc consts -- 6.9347 1.0664 2.1015 IR Inten -- 296.2749 1.8853 6.9000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 2 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 6 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 7 6 0.02 -0.03 -0.02 -0.05 0.00 -0.02 -0.01 0.12 0.08 8 1 -0.01 0.03 -0.03 0.08 -0.43 -0.15 0.09 -0.43 -0.30 9 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.27 -0.18 10 6 0.02 0.03 -0.02 0.05 0.00 0.02 -0.01 -0.12 0.08 11 1 -0.01 -0.03 -0.03 -0.08 -0.43 0.15 0.09 0.43 -0.30 12 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.27 -0.18 13 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 0.00 14 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 0.00 15 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 16 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 17 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 19 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.03 20 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.03 21 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.9230 1370.7414 1406.3458 Red. masses -- 1.7224 1.3164 1.6000 Frc consts -- 1.8301 1.4573 1.8644 IR Inten -- 1.3464 0.9840 2.2031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 4 6 0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 5 1 0.02 0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 6 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 7 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 8 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 -0.01 0.25 0.14 9 1 -0.01 0.03 0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 10 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 11 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 0.01 0.25 -0.14 12 1 0.01 0.03 -0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 13 1 0.00 0.00 -0.02 0.17 0.01 -0.29 -0.20 0.05 0.29 14 1 0.00 0.00 0.02 -0.17 0.01 0.29 0.20 0.05 -0.29 15 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 0.01 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 19 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.1190 1479.3342 1524.6528 Red. masses -- 2.9801 1.9476 1.1329 Frc consts -- 3.5911 2.5112 1.5516 IR Inten -- 19.4092 3.1021 9.0890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.03 5 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 6 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 7 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 8 1 0.06 -0.20 -0.13 0.05 -0.16 -0.14 0.25 -0.22 0.38 9 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 10 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 11 1 0.06 0.20 -0.13 0.05 0.16 -0.14 -0.25 -0.22 -0.38 12 1 0.02 0.24 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 13 1 0.03 0.03 -0.26 0.29 0.01 -0.44 -0.02 -0.01 0.03 14 1 0.03 -0.03 -0.26 0.29 -0.01 -0.44 0.02 -0.01 -0.03 15 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 19 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.1981 1558.5822 1589.4609 Red. masses -- 1.9611 1.6009 3.1562 Frc consts -- 2.7268 2.2912 4.6980 IR Inten -- 8.4777 0.9443 10.3759 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.03 0.04 0.12 -0.02 -0.14 -0.11 0.14 2 6 -0.02 -0.05 0.02 -0.02 -0.05 0.03 0.13 0.07 -0.15 3 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.13 0.07 0.15 4 6 0.04 -0.16 -0.03 0.04 -0.12 -0.02 0.14 -0.11 -0.14 5 1 -0.13 -0.16 0.09 -0.10 -0.12 0.06 0.09 0.42 -0.04 6 1 -0.13 0.16 0.09 -0.10 0.12 0.06 -0.09 0.42 0.04 7 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 8 1 0.23 -0.24 0.30 -0.21 0.14 -0.42 0.09 -0.04 0.28 9 1 -0.31 -0.26 0.17 0.33 0.16 -0.25 -0.15 -0.10 0.11 10 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 11 1 0.23 0.24 0.30 -0.21 -0.14 -0.42 -0.09 -0.04 -0.28 12 1 -0.31 0.26 0.17 0.33 -0.16 -0.25 0.15 -0.10 -0.11 13 1 -0.07 0.05 0.03 -0.04 0.05 0.02 0.13 0.09 -0.23 14 1 -0.07 -0.05 0.03 -0.04 -0.05 0.02 -0.13 0.09 0.23 15 6 0.00 -0.09 -0.01 0.00 -0.06 -0.01 -0.01 0.00 0.00 16 1 -0.04 0.04 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 17 6 0.00 0.09 -0.01 0.00 0.06 -0.01 0.01 0.00 0.00 18 1 -0.04 -0.04 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.7223 1905.0097 3034.6314 Red. masses -- 12.7097 12.5289 1.0748 Frc consts -- 25.5381 26.7891 5.8316 IR Inten -- 555.0350 253.5397 11.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 8 1 0.01 0.02 0.04 -0.01 0.03 0.03 0.11 0.04 -0.02 9 1 -0.02 -0.01 0.02 -0.01 0.02 0.01 -0.48 0.22 -0.45 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 1 -0.01 0.02 -0.04 -0.01 -0.03 0.02 -0.11 0.04 0.02 12 1 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 13 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 14 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 15 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 16 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 19 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 -0.12 -0.33 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3051.8816 3102.0675 3115.8377 Red. masses -- 1.0709 1.0903 1.0928 Frc consts -- 5.8768 6.1817 6.2511 IR Inten -- 28.7435 3.4003 9.6864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 8 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 9 1 0.48 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 10 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 11 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 12 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 13 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.2627 3184.1419 3194.4448 Red. masses -- 1.0851 1.0884 1.0927 Frc consts -- 6.4380 6.5018 6.5697 IR Inten -- 0.9369 6.9482 15.8694 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 2 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 1 -0.32 0.32 0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 6 1 0.32 0.32 -0.45 -0.24 -0.24 0.34 0.15 0.14 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.04 -0.29 0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 14 1 -0.04 -0.29 -0.03 -0.06 -0.51 -0.05 0.08 0.63 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.1319 3265.4100 3278.5035 Red. masses -- 1.0973 1.0897 1.0988 Frc consts -- 6.6247 6.8460 6.9585 IR Inten -- 13.6156 1.4761 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.26 -0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.26 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.47 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.06 -0.47 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 -0.20 -0.41 0.53 -0.20 -0.42 0.53 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.929812103.829812731.44236 X 1.00000 0.00002 0.00012 Y -0.00002 1.00000 0.00001 Z -0.00012 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04117 0.03171 Rotational constants (GHZ): 1.19604 0.85784 0.66073 1 imaginary frequencies ignored. Zero-point vibrational energy 476077.9 (Joules/Mol) 113.78534 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.13 156.92 194.94 233.91 260.53 (Kelvin) 323.25 343.62 524.39 585.31 596.70 759.21 805.02 852.94 865.62 902.82 1020.09 1054.48 1070.62 1101.24 1191.59 1206.29 1208.10 1257.45 1285.28 1291.95 1310.68 1378.32 1411.08 1416.96 1472.31 1478.13 1517.59 1538.25 1546.48 1604.30 1699.47 1708.27 1775.25 1822.65 1854.71 1896.91 1932.16 1972.19 2023.42 2057.62 2128.43 2193.63 2210.24 2242.45 2286.88 2657.02 2740.88 4366.15 4390.97 4463.18 4482.99 4565.61 4581.26 4596.09 4605.71 4698.19 4717.03 Zero-point correction= 0.181328 (Hartree/Particle) Thermal correction to Energy= 0.191666 Thermal correction to Enthalpy= 0.192610 Thermal correction to Gibbs Free Energy= 0.145141 Sum of electronic and zero-point Energies= -612.498007 Sum of electronic and thermal Energies= -612.487670 Sum of electronic and thermal Enthalpies= -612.486726 Sum of electronic and thermal Free Energies= -612.534194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.272 40.787 99.906 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.495 34.826 27.928 Vibration 1 0.596 1.975 4.555 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.867 Vibration 4 0.623 1.888 2.520 Vibration 5 0.630 1.865 2.317 Vibration 6 0.649 1.803 1.921 Vibration 7 0.657 1.781 1.812 Vibration 8 0.738 1.545 1.103 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.438 0.910 Vibration 11 0.883 1.189 0.592 Vibration 12 0.915 1.119 0.525 Vibration 13 0.950 1.047 0.462 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.173692D-66 -66.760220 -153.721087 Total V=0 0.441485D+17 16.644916 38.326335 Vib (Bot) 0.176434D-80 -80.753418 -185.941616 Vib (Bot) 1 0.361858D+01 0.558538 1.286081 Vib (Bot) 2 0.187822D+01 0.273747 0.630325 Vib (Bot) 3 0.150255D+01 0.176828 0.407162 Vib (Bot) 4 0.124252D+01 0.094305 0.217144 Vib (Bot) 5 0.110876D+01 0.044839 0.103247 Vib (Bot) 6 0.878691D+00 -0.056164 -0.129322 Vib (Bot) 7 0.821448D+00 -0.085420 -0.196686 Vib (Bot) 8 0.501389D+00 -0.299826 -0.690374 Vib (Bot) 9 0.435936D+00 -0.360578 -0.830261 Vib (Bot) 10 0.425087D+00 -0.371523 -0.855462 Vib (Bot) 11 0.303735D+00 -0.517505 -1.191600 Vib (Bot) 12 0.277910D+00 -0.556096 -1.280459 Vib (Bot) 13 0.253737D+00 -0.595616 -1.371457 Vib (Bot) 14 0.247769D+00 -0.605953 -1.395258 Vib (V=0) 0.448454D+03 2.651718 6.105806 Vib (V=0) 1 0.415296D+01 0.618358 1.423821 Vib (V=0) 2 0.244363D+01 0.388036 0.893486 Vib (V=0) 3 0.208356D+01 0.318805 0.734076 Vib (V=0) 4 0.183935D+01 0.264665 0.609414 Vib (V=0) 5 0.171629D+01 0.234590 0.540165 Vib (V=0) 6 0.151099D+01 0.179261 0.412764 Vib (V=0) 7 0.146165D+01 0.164844 0.379568 Vib (V=0) 8 0.120809D+01 0.082099 0.189040 Vib (V=0) 9 0.116335D+01 0.065712 0.151308 Vib (V=0) 10 0.115628D+01 0.063062 0.145205 Vib (V=0) 11 0.108503D+01 0.035440 0.081603 Vib (V=0) 12 0.107204D+01 0.030212 0.069567 Vib (V=0) 13 0.106070D+01 0.025592 0.058927 Vib (V=0) 14 0.105802D+01 0.024495 0.056402 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105410D+07 6.022882 13.868199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003968 0.000002397 -0.000002148 2 6 -0.000008377 0.000004967 0.000023319 3 6 0.000041669 -0.000025142 0.000008663 4 6 -0.000035514 0.000040672 -0.000025581 5 1 -0.000002218 -0.000006985 0.000000368 6 1 -0.000004291 -0.000006078 0.000002146 7 6 0.000012354 0.000004050 0.000010702 8 1 -0.000002288 0.000003215 0.000004123 9 1 -0.000001098 -0.000000050 0.000000867 10 6 -0.000003524 -0.000008581 -0.000004056 11 1 -0.000001582 0.000000588 -0.000001014 12 1 0.000001482 -0.000003791 0.000000258 13 1 0.000004250 0.000008436 -0.000005460 14 1 -0.000000345 0.000003464 -0.000000662 15 6 -0.000022642 0.000009064 0.000006459 16 1 0.000001230 -0.000009304 0.000004898 17 6 -0.000010641 0.000021351 -0.000013141 18 1 -0.000002881 -0.000002712 -0.000007953 19 6 -0.000020155 0.000049446 0.000039415 20 6 -0.000028884 -0.000015957 -0.000033548 21 8 0.000038552 -0.000047048 0.000060918 22 8 0.000027316 -0.000011324 -0.000007876 23 8 0.000013621 -0.000010681 -0.000060698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060918 RMS 0.000020103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062888 RMS 0.000010385 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 --- -0.02460 0.00162 0.00295 0.00494 0.01029 Eigenvalues --- 0.01319 0.01364 0.01474 0.01664 0.01680 Eigenvalues --- 0.02032 0.02284 0.02600 0.02788 0.03154 Eigenvalues --- 0.03378 0.03913 0.03996 0.04049 0.04301 Eigenvalues --- 0.04355 0.04579 0.04921 0.05183 0.05819 Eigenvalues --- 0.06226 0.07317 0.07365 0.08274 0.08863 Eigenvalues --- 0.09452 0.10865 0.11292 0.11888 0.11944 Eigenvalues --- 0.13467 0.14334 0.17472 0.19101 0.23463 Eigenvalues --- 0.23968 0.25078 0.25570 0.26357 0.27747 Eigenvalues --- 0.28975 0.32618 0.32994 0.33402 0.34280 Eigenvalues --- 0.34284 0.34509 0.35666 0.35809 0.35925 Eigenvalues --- 0.35977 0.37632 0.37691 0.40561 0.41674 Eigenvalues --- 0.44462 0.90733 0.91702 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D67 D1 1 0.56554 0.56526 0.14586 -0.14579 0.13557 D29 D13 D35 D4 D30 1 -0.13548 -0.12869 0.12868 0.12408 -0.12403 Angle between quadratic step and forces= 78.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031776 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62971 -0.00001 0.00000 -0.00009 -0.00009 2.62962 R2 2.65191 0.00000 0.00000 0.00003 0.00003 2.65194 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.86216 -0.00001 0.00000 -0.00007 -0.00007 2.86209 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 4.32585 0.00000 0.00000 0.00136 0.00136 4.32721 R7 2.62971 -0.00005 0.00000 -0.00009 -0.00009 2.62962 R8 2.86205 0.00000 0.00000 0.00004 0.00004 2.86209 R9 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32832 -0.00002 0.00000 -0.00113 -0.00113 4.32720 R11 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R12 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06634 R13 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 R14 2.94440 -0.00002 0.00000 -0.00004 -0.00004 2.94436 R15 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 R17 2.04117 0.00000 0.00000 0.00001 0.00001 2.04117 R18 2.64219 0.00000 0.00000 -0.00001 -0.00001 2.64218 R19 2.79583 -0.00003 0.00000 0.00002 0.00002 2.79585 R20 2.04119 0.00000 0.00000 -0.00001 -0.00001 2.04117 R21 2.79595 0.00000 0.00000 -0.00010 -0.00010 2.79585 R22 2.64592 -0.00004 0.00000 -0.00008 -0.00008 2.64584 R23 2.27164 0.00006 0.00000 0.00008 0.00008 2.27172 R24 2.64608 -0.00004 0.00000 -0.00024 -0.00024 2.64584 R25 2.27174 -0.00003 0.00000 -0.00002 -0.00002 2.27172 A1 2.06932 -0.00001 0.00000 -0.00002 -0.00002 2.06929 A2 2.09746 0.00001 0.00000 0.00004 0.00004 2.09750 A3 2.08847 0.00000 0.00000 0.00002 0.00002 2.08849 A4 2.08287 -0.00001 0.00000 0.00012 0.00012 2.08299 A5 2.08786 0.00000 0.00000 0.00004 0.00004 2.08790 A6 1.65490 0.00001 0.00000 -0.00002 -0.00002 1.65488 A7 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A8 1.73078 0.00000 0.00000 -0.00036 -0.00036 1.73042 A9 1.71692 0.00000 0.00000 0.00000 0.00000 1.71692 A10 2.08315 0.00000 0.00000 -0.00016 -0.00016 2.08299 A11 2.08784 0.00000 0.00000 0.00006 0.00006 2.08790 A12 1.65473 0.00000 0.00000 0.00015 0.00015 1.65488 A13 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A14 1.73007 0.00000 0.00000 0.00036 0.00036 1.73043 A15 1.71718 0.00000 0.00000 -0.00026 -0.00026 1.71692 A16 2.06928 0.00001 0.00000 0.00001 0.00001 2.06929 A17 2.08852 -0.00001 0.00000 -0.00003 -0.00003 2.08849 A18 2.09747 0.00000 0.00000 0.00003 0.00003 2.09750 A19 1.93345 0.00000 0.00000 0.00002 0.00002 1.93348 A20 1.85774 0.00000 0.00000 0.00003 0.00003 1.85777 A21 1.96944 0.00001 0.00000 0.00002 0.00002 1.96946 A22 1.83988 0.00000 0.00000 -0.00003 -0.00003 1.83985 A23 1.94965 0.00000 0.00000 -0.00001 -0.00001 1.94963 A24 1.90653 0.00000 0.00000 -0.00003 -0.00003 1.90650 A25 1.96949 -0.00001 0.00000 -0.00003 -0.00003 1.96946 A26 1.93343 0.00000 0.00000 0.00005 0.00005 1.93348 A27 1.85782 0.00000 0.00000 -0.00006 -0.00006 1.85777 A28 1.94965 0.00000 0.00000 -0.00002 -0.00002 1.94963 A29 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A30 1.83980 0.00000 0.00000 0.00006 0.00006 1.83985 A31 1.58930 -0.00001 0.00000 -0.00001 -0.00001 1.58929 A32 1.86636 0.00001 0.00000 0.00041 0.00041 1.86677 A33 1.73324 0.00000 0.00000 -0.00023 -0.00023 1.73301 A34 2.20584 0.00000 0.00000 -0.00007 -0.00007 2.20578 A35 2.08104 0.00001 0.00000 0.00007 0.00007 2.08111 A36 1.87250 -0.00001 0.00000 -0.00010 -0.00010 1.87240 A37 1.86721 -0.00001 0.00000 -0.00044 -0.00044 1.86677 A38 1.58951 0.00000 0.00000 -0.00023 -0.00023 1.58929 A39 1.73289 0.00001 0.00000 0.00012 0.00012 1.73301 A40 2.20562 0.00000 0.00000 0.00015 0.00015 2.20578 A41 1.87233 0.00001 0.00000 0.00008 0.00008 1.87240 A42 2.08103 -0.00001 0.00000 0.00007 0.00007 2.08111 A43 1.88607 -0.00003 0.00000 -0.00010 -0.00010 1.88596 A44 2.27656 0.00002 0.00000 0.00011 0.00011 2.27667 A45 2.12037 0.00001 0.00000 -0.00001 -0.00001 2.12035 A46 1.88597 0.00000 0.00000 -0.00001 -0.00001 1.88596 A47 2.27673 0.00000 0.00000 -0.00006 -0.00006 2.27667 A48 2.12028 0.00001 0.00000 0.00008 0.00008 2.12035 A49 1.89916 0.00003 0.00000 0.00011 0.00011 1.89927 D1 -0.62152 0.00000 0.00000 0.00018 0.00018 -0.62134 D2 2.97071 0.00000 0.00000 -0.00023 -0.00023 2.97047 D3 1.18216 0.00000 0.00000 -0.00023 -0.00023 1.18193 D4 2.77261 0.00000 0.00000 0.00000 0.00000 2.77261 D5 0.08165 0.00000 0.00000 -0.00041 -0.00041 0.08124 D6 -1.70690 0.00000 0.00000 -0.00041 -0.00041 -1.70730 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.89044 0.00000 0.00000 -0.00013 -0.00013 -2.89057 D9 2.89042 0.00000 0.00000 0.00014 0.00014 2.89057 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.78941 0.00000 0.00000 -0.00060 -0.00060 2.78881 D12 -1.50224 0.00000 0.00000 -0.00061 -0.00061 -1.50285 D13 0.58872 0.00000 0.00000 -0.00061 -0.00061 0.58811 D14 -0.78737 0.00000 0.00000 -0.00019 -0.00019 -0.78757 D15 1.20416 0.00000 0.00000 -0.00020 -0.00020 1.20396 D16 -2.98806 0.00000 0.00000 -0.00021 -0.00021 -2.98827 D17 1.02917 -0.00001 0.00000 -0.00039 -0.00039 1.02878 D18 3.02070 0.00000 0.00000 -0.00039 -0.00039 3.02031 D19 -1.17152 -0.00001 0.00000 -0.00040 -0.00040 -1.17192 D20 -1.01558 0.00001 0.00000 0.00022 0.00022 -1.01536 D21 1.23151 0.00001 0.00000 0.00017 0.00017 1.23168 D22 -2.95957 0.00000 0.00000 0.00022 0.00022 -2.95935 D23 1.09237 0.00000 0.00000 0.00026 0.00026 1.09263 D24 -2.94373 0.00000 0.00000 0.00022 0.00022 -2.94351 D25 -0.85162 0.00000 0.00000 0.00026 0.00026 -0.85136 D26 -3.12602 0.00000 0.00000 0.00018 0.00018 -3.12584 D27 -0.87893 0.00000 0.00000 0.00013 0.00013 -0.87880 D28 1.21317 0.00000 0.00000 0.00018 0.00018 1.21335 D29 0.62106 0.00000 0.00000 0.00028 0.00028 0.62134 D30 -2.77298 0.00001 0.00000 0.00037 0.00037 -2.77261 D31 -2.97048 0.00000 0.00000 0.00000 0.00000 -2.97048 D32 -0.08134 0.00001 0.00000 0.00009 0.00009 -0.08124 D33 -1.18174 0.00000 0.00000 -0.00019 -0.00019 -1.18193 D34 1.70741 0.00000 0.00000 -0.00010 -0.00010 1.70730 D35 -0.58740 0.00000 0.00000 -0.00071 -0.00071 -0.58811 D36 -2.78811 0.00000 0.00000 -0.00070 -0.00070 -2.78882 D37 1.50361 0.00000 0.00000 -0.00076 -0.00076 1.50284 D38 2.98874 0.00000 0.00000 -0.00046 -0.00046 2.98827 D39 0.78802 0.00000 0.00000 -0.00045 -0.00045 0.78757 D40 -1.20344 0.00000 0.00000 -0.00051 -0.00051 -1.20396 D41 1.17229 0.00000 0.00000 -0.00036 -0.00036 1.17192 D42 -1.02843 0.00000 0.00000 -0.00035 -0.00035 -1.02878 D43 -3.01989 0.00000 0.00000 -0.00041 -0.00041 -3.02030 D44 -1.23182 0.00000 0.00000 0.00015 0.00015 -1.23168 D45 1.01518 0.00000 0.00000 0.00018 0.00018 1.01537 D46 2.95925 -0.00001 0.00000 0.00010 0.00010 2.95936 D47 2.94331 0.00000 0.00000 0.00021 0.00021 2.94351 D48 -1.09287 0.00000 0.00000 0.00024 0.00024 -1.09263 D49 0.85120 -0.00001 0.00000 0.00016 0.00016 0.85136 D50 0.87860 0.00000 0.00000 0.00020 0.00020 0.87880 D51 3.12561 0.00000 0.00000 0.00023 0.00023 3.12585 D52 -1.21351 0.00000 0.00000 0.00016 0.00016 -1.21335 D53 -0.00084 0.00000 0.00000 0.00084 0.00084 0.00000 D54 2.19114 0.00000 0.00000 0.00087 0.00087 2.19201 D55 -2.06358 0.00000 0.00000 0.00093 0.00093 -2.06265 D56 -2.19282 0.00000 0.00000 0.00081 0.00081 -2.19201 D57 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D58 2.02763 0.00000 0.00000 0.00089 0.00089 2.02853 D59 2.06178 0.00000 0.00000 0.00087 0.00087 2.06265 D60 -2.02942 0.00000 0.00000 0.00089 0.00089 -2.02853 D61 -0.00095 0.00000 0.00000 0.00095 0.00095 0.00000 D62 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D63 -1.82249 0.00000 0.00000 0.00039 0.00039 -1.82211 D64 1.84616 0.00000 0.00000 -0.00023 -0.00023 1.84594 D65 1.82202 0.00000 0.00000 0.00009 0.00009 1.82211 D66 -0.00068 0.00000 0.00000 0.00069 0.00069 0.00000 D67 -2.61521 0.00000 0.00000 0.00007 0.00007 -2.61514 D68 -1.84586 0.00000 0.00000 -0.00008 -0.00008 -1.84594 D69 2.61462 0.00001 0.00000 0.00052 0.00052 2.61514 D70 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D71 -1.86450 -0.00001 0.00000 -0.00013 -0.00013 -1.86463 D72 1.25531 0.00000 0.00000 0.00002 0.00002 1.25533 D73 2.73444 0.00000 0.00000 0.00000 0.00000 2.73444 D74 -0.42893 0.00001 0.00000 0.00015 0.00015 -0.42878 D75 0.07470 0.00000 0.00000 0.00019 0.00019 0.07490 D76 -3.08867 0.00001 0.00000 0.00035 0.00035 -3.08832 D77 1.86507 -0.00001 0.00000 -0.00044 -0.00044 1.86463 D78 -1.25498 -0.00001 0.00000 -0.00035 -0.00035 -1.25533 D79 -0.07487 0.00000 0.00000 -0.00003 -0.00003 -0.07489 D80 3.08827 0.00001 0.00000 0.00006 0.00006 3.08832 D81 -2.73382 -0.00001 0.00000 -0.00062 -0.00062 -2.73444 D82 0.42931 0.00000 0.00000 -0.00053 -0.00053 0.42878 D83 0.12292 0.00000 0.00000 0.00016 0.00016 0.12308 D84 -3.03790 0.00000 0.00000 0.00009 0.00009 -3.03782 D85 -0.12285 0.00000 0.00000 -0.00022 -0.00022 -0.12308 D86 3.03817 -0.00001 0.00000 -0.00036 -0.00036 3.03782 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-5.953637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5581 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4796 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2021 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2022 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.563 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1758 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6603 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3397 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6254 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.819 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.0983 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1665 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3722 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3557 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6241 -DE/DX = 0.0 ! ! A12 A(4,3,15) 94.809 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.0994 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.1255 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.387 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5608 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6633 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1761 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.7787 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4407 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8407 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4175 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.7064 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2361 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8433 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.7774 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4454 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.7068 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2344 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4125 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.0599 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9346 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.3071 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3855 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2347 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2864 -DE/DX = 0.0 ! ! A37 A(2,17,15) 106.9831 -DE/DX = 0.0 ! ! A38 A(2,17,18) 91.0724 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.2872 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3728 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.2764 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2345 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.0636 -DE/DX = 0.0 ! ! A44 A(17,19,23) 130.4371 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.488 -DE/DX = 0.0 ! ! A46 A(15,20,21) 108.0583 -DE/DX = 0.0 ! ! A47 A(15,20,22) 130.4472 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.4829 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8141 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.6103 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.209 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7327 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8588 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6782 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.7981 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6097 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6091 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0026 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.8215 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.072 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.7313 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.1132 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.9933 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2034 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9668 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0734 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1233 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -58.1884 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 70.5602 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -169.5708 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.5881 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -168.6634 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -48.7943 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.1078 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -50.3593 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 69.5098 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5841 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8802 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1959 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6602 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -67.7087 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 97.8271 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6554 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.747 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1504 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.242 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.1504 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.9522 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 67.167 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -58.9246 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.0272 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -70.5783 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 58.1658 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 169.5526 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 168.6391 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.6169 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 48.7699 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 50.3404 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.0844 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -69.5288 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0483 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.5432 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.2343 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6391 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0477 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.1749 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1314 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2772 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0546 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0119 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.4211 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.7774 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 104.3938 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0392 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8406 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -105.7602 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.8068 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0053 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.828 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 71.924 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 156.672 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -24.576 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 4.2802 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -176.9677 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 106.8606 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -71.9051 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -4.2895 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 176.9448 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -156.6364 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 24.5979 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 7.0426 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -174.059 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -7.039 -DE/DX = 0.0 ! ! 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SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 16 minutes 13.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 17:12:34 2016.