Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20160. 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 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\psrwexotsopt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scf=qc geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,8=3,35=1,38=5/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,8=3,35=1,38=5/8; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- psrwexotsopt2 ------------- 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-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0894732603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 5 and 6. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 7.15D-02 DF= -1.73D-04 DXR= 6.11D-02 DFR= 3.71D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.11D-01 DF= -4.95D-05 DXR= 9.15D-02 DFR= 8.44D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=2.36D-04 Max=3.69D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-04 Max=1.61D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-05 Max=2.72D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.05D-06 Max=4.71D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.65D-07 Max=4.70D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.08D-07 Max=1.47D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.21D-08 Max=3.45D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.06D-09 Max=8.87D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.98D-10 Max=1.14D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.04D-03 DF= -9.38D-11 DXR= 1.04D-03 DFR= 1.08D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=9.09D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.74D-07 Max=3.90D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.49D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-08 Max=2.43D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-09 Max=3.72D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.11D-10 Max=9.79D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-10 Max=2.35D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.96D-11 Max=3.47D-10 NDo= 1 Linear equations converged to 1.975D-10 1.975D-09 after 7 iterations. SCF Done: E(RAM1) = 0.873668105863E-01 a.u. after 8 cycles Convg = 0.1656D-07 34 Fock formations. S**2 = 0.0000 -V/T = 1.0019 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.61D-04 Max=7.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=1.84D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.22D-05 Max=4.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.68D-06 Max=1.36D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.33D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=5.27D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.82D-09 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.69D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57250 -1.45458 -1.41032 -1.35853 -1.25055 Alpha occ. eigenvalues -- -1.20041 -1.16890 -0.98014 -0.88689 -0.87732 Alpha occ. eigenvalues -- -0.82554 -0.78800 -0.67986 -0.66992 -0.66843 Alpha occ. eigenvalues -- -0.65224 -0.62770 -0.61469 -0.57077 -0.56454 Alpha occ. eigenvalues -- -0.54690 -0.54005 -0.53269 -0.52424 -0.51808 Alpha occ. eigenvalues -- -0.49020 -0.46918 -0.46157 -0.45315 -0.44392 Alpha occ. eigenvalues -- -0.42683 -0.42014 -0.36417 -0.34554 Alpha virt. eigenvalues -- -0.02397 -0.01986 0.01132 0.03060 0.04943 Alpha virt. eigenvalues -- 0.06199 0.10774 0.11108 0.11490 0.11836 Alpha virt. eigenvalues -- 0.12383 0.12671 0.13679 0.14570 0.14867 Alpha virt. eigenvalues -- 0.14929 0.15254 0.15727 0.16029 0.16143 Alpha virt. eigenvalues -- 0.16331 0.16596 0.17426 0.17617 0.17921 Alpha virt. eigenvalues -- 0.18925 0.21684 0.22286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157413 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.039794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157604 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853175 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.143198 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893945 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901664 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168531 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859826 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861253 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.244157 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.200201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843213 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692676 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.654215 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.275962 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.262026 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.273956 Mulliken charges: 1 1 C -0.157413 2 C -0.039794 3 C -0.021375 4 C -0.157604 5 H 0.141719 6 H 0.146825 7 C -0.143198 8 H 0.106055 9 H 0.098336 10 C -0.168531 11 H 0.120025 12 H 0.087675 13 H 0.140174 14 H 0.138747 15 C -0.244157 16 H 0.154764 17 C -0.200201 18 H 0.156787 19 C 0.307324 20 C 0.345785 21 O -0.275962 22 O -0.262026 23 O -0.273956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015694 2 C 0.098953 3 C 0.118799 4 C -0.010779 7 C 0.061194 10 C 0.039169 15 C -0.089393 17 C -0.043414 19 C 0.307324 20 C 0.345785 21 O -0.275962 22 O -0.262026 23 O -0.273956 APT charges: 1 1 C -0.157413 2 C -0.039794 3 C -0.021375 4 C -0.157604 5 H 0.141719 6 H 0.146825 7 C -0.143198 8 H 0.106055 9 H 0.098336 10 C -0.168531 11 H 0.120025 12 H 0.087675 13 H 0.140174 14 H 0.138747 15 C -0.244157 16 H 0.154764 17 C -0.200201 18 H 0.156787 19 C 0.307324 20 C 0.345785 21 O -0.275962 22 O -0.262026 23 O -0.273956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015694 2 C 0.098953 3 C 0.118799 4 C -0.010779 7 C 0.061194 10 C 0.039169 15 C -0.089393 17 C -0.043414 19 C 0.307324 20 C 0.345785 21 O -0.275962 22 O -0.262026 23 O -0.273956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6290 Y= -0.1598 Z= -1.3043 Tot= 5.7803 N-N= 4.720894732603D+02 E-N=-8.461506154508D+02 KE=-4.713664619175D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.656 3.995 100.374 4.536 -10.184 58.057 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 -0.003378458 0.030449299 -0.027316193 2 6 0.039129359 0.026195280 0.070184806 3 6 0.081465372 0.017551428 -0.031696517 4 6 -0.046863174 0.003625775 -0.027696680 5 1 0.022544185 -0.014414883 0.003943579 6 1 0.005288246 -0.002002933 0.016180022 7 6 -0.013684775 0.002504325 0.051929093 8 1 -0.002717390 0.028841355 -0.021457942 9 1 -0.027882165 -0.027356868 -0.018904067 10 6 0.021937025 0.002789333 -0.017986984 11 1 -0.023632015 0.027182677 -0.003030222 12 1 -0.029430666 -0.043745726 0.002338767 13 1 -0.002195687 0.018592230 0.014985174 14 1 0.017289219 -0.003708771 -0.015842916 15 6 -0.100211352 -0.018274394 0.178764316 16 1 0.001734570 0.016077604 0.042763039 17 6 0.057381774 -0.118173771 -0.093394613 18 1 0.026940809 -0.020331111 -0.002699433 19 6 0.051024385 0.003931376 -0.100163293 20 6 -0.082524821 0.085625055 -0.018356468 21 8 -0.034981345 -0.032566168 -0.032346717 22 8 0.080157527 -0.020650398 -0.031044114 23 8 -0.037390621 0.037859288 0.060847362 ------------------------------------------------------------------- Cartesian Forces: Max 0.178764316 RMS 0.046509366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138213619 RMS 0.022128772 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 --- -0.04861 0.00037 0.00474 0.00674 0.00996 Eigenvalues --- 0.01132 0.01272 0.01356 0.01797 0.02033 Eigenvalues --- 0.02175 0.02375 0.02855 0.03061 0.03262 Eigenvalues --- 0.03588 0.03707 0.03977 0.04131 0.04255 Eigenvalues --- 0.04611 0.04755 0.05134 0.05710 0.06322 Eigenvalues --- 0.06726 0.07134 0.07285 0.08216 0.09116 Eigenvalues --- 0.09281 0.09957 0.10306 0.10455 0.11793 Eigenvalues --- 0.12392 0.14107 0.14768 0.18198 0.20945 Eigenvalues --- 0.25777 0.29737 0.33367 0.33662 0.35896 Eigenvalues --- 0.37849 0.40111 0.40135 0.40297 0.40627 Eigenvalues --- 0.40754 0.41065 0.41380 0.42324 0.43937 Eigenvalues --- 0.46216 0.46498 0.53698 0.57995 0.63638 Eigenvalues --- 0.77239 0.94435 0.96265 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D4 1 0.61305 0.53788 -0.13547 0.13086 0.12098 D35 D64 D73 R7 D13 1 0.11717 -0.11663 0.11497 -0.11424 -0.11315 RFO step: Lambda0=4.015741632D-02 Lambda=-1.37241831D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03587912 RMS(Int)= 0.00112819 Iteration 2 RMS(Cart)= 0.00098471 RMS(Int)= 0.00049697 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00049697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81498 -0.02193 0.00000 -0.06446 -0.06491 2.75007 R2 2.58272 0.01357 0.00000 0.02047 0.02042 2.60314 R3 2.02201 0.01954 0.00000 0.01900 0.01900 2.04101 R4 2.74521 0.04484 0.00000 0.02466 0.02467 2.76988 R5 2.02201 0.02203 0.00000 0.01933 0.01933 2.04133 R6 3.96842 -0.05133 0.00000 0.13041 0.13054 4.09896 R7 2.80568 -0.01281 0.00000 -0.06596 -0.06586 2.73983 R8 2.80788 0.02621 0.00000 0.00573 0.00523 2.81311 R9 2.02201 0.02024 0.00000 0.01804 0.01804 2.04004 R10 3.96842 -0.05270 0.00000 0.14317 0.14350 4.11193 R11 2.02201 0.01711 0.00000 0.01767 0.01767 2.03968 R12 2.02201 0.03589 0.00000 0.03005 0.03005 2.05206 R13 2.02201 0.04237 0.00000 0.03559 0.03559 2.05760 R14 2.93008 -0.01009 0.00000 -0.02102 -0.02131 2.90877 R15 2.02201 0.03533 0.00000 0.02949 0.02949 2.05149 R16 2.02201 0.04713 0.00000 0.03979 0.03979 2.06179 R17 2.02201 0.03632 0.00000 0.01791 0.01791 2.03992 R18 2.51846 0.13821 0.00000 0.05753 0.05887 2.57732 R19 2.66953 0.07224 0.00000 0.04628 0.04664 2.71617 R20 2.02201 0.02695 0.00000 0.01441 0.01441 2.03642 R21 2.76584 0.05597 0.00000 0.02404 0.02410 2.78995 R22 2.74466 0.00221 0.00000 -0.02216 -0.02288 2.72177 R23 2.37803 -0.07820 0.00000 -0.03540 -0.03540 2.34263 R24 2.76165 0.00639 0.00000 -0.01744 -0.01788 2.74377 R25 2.37803 -0.08629 0.00000 -0.03936 -0.03936 2.33867 A1 2.06670 -0.00096 0.00000 0.00217 0.00138 2.06808 A2 2.03609 0.00385 0.00000 0.01818 0.01851 2.05459 A3 2.17508 -0.00314 0.00000 -0.02021 -0.01975 2.15533 A4 2.01962 -0.00908 0.00000 0.01768 0.01716 2.03678 A5 2.03603 0.00835 0.00000 0.01591 0.01563 2.05166 A6 1.67851 -0.00302 0.00000 -0.00939 -0.00955 1.66896 A7 2.04720 0.00240 0.00000 0.00161 0.00054 2.04774 A8 1.67307 0.01469 0.00000 -0.01299 -0.01260 1.66048 A9 1.92232 -0.01518 0.00000 -0.03252 -0.03246 1.88986 A10 1.95645 -0.00469 0.00000 0.02387 0.02347 1.97992 A11 2.06053 0.00846 0.00000 0.02357 0.02240 2.08293 A12 1.68897 -0.00295 0.00000 -0.02729 -0.02702 1.66195 A13 2.01164 -0.00468 0.00000 -0.00030 -0.00102 2.01062 A14 1.72515 0.01549 0.00000 0.00032 0.00038 1.72553 A15 1.96325 -0.01072 0.00000 -0.03456 -0.03443 1.92882 A16 1.98278 0.01409 0.00000 0.02459 0.02443 2.00722 A17 2.17050 -0.00590 0.00000 -0.02209 -0.02232 2.14818 A18 2.10941 -0.00741 0.00000 0.00278 0.00283 2.11224 A19 1.97262 -0.00580 0.00000 -0.00725 -0.00731 1.96530 A20 1.83587 0.00757 0.00000 0.00660 0.00694 1.84281 A21 1.88443 0.00849 0.00000 0.01751 0.01711 1.90154 A22 1.90308 -0.00011 0.00000 -0.00364 -0.00373 1.89935 A23 1.96659 -0.00304 0.00000 -0.00024 0.00013 1.96672 A24 1.89545 -0.00656 0.00000 -0.01296 -0.01320 1.88225 A25 2.04594 -0.00630 0.00000 -0.01024 -0.01100 2.03495 A26 2.02263 -0.00496 0.00000 -0.00693 -0.00649 2.01613 A27 1.64906 0.01777 0.00000 0.02663 0.02666 1.67571 A28 1.88210 0.00729 0.00000 0.01634 0.01654 1.89865 A29 1.93680 -0.01095 0.00000 -0.02023 -0.01995 1.91685 A30 1.91384 -0.00328 0.00000 -0.00788 -0.00791 1.90594 A31 1.96324 -0.00941 0.00000 -0.03192 -0.03204 1.93121 A32 1.81320 -0.00417 0.00000 -0.00493 -0.00516 1.80803 A33 1.82431 0.03040 0.00000 -0.00640 -0.00732 1.81700 A34 1.90772 0.01496 0.00000 0.04084 0.04121 1.94892 A35 1.96813 0.00330 0.00000 0.03682 0.03726 2.00539 A36 1.98091 -0.03620 0.00000 -0.04242 -0.04246 1.93845 A37 1.96282 -0.01344 0.00000 -0.02570 -0.02549 1.93733 A38 1.85610 -0.00882 0.00000 -0.02786 -0.02741 1.82869 A39 1.77007 0.01942 0.00000 -0.01867 -0.01900 1.75108 A40 1.99289 0.01032 0.00000 0.02998 0.02904 2.02193 A41 1.77645 -0.00853 0.00000 0.01614 0.01596 1.79241 A42 2.09611 0.00080 0.00000 0.01879 0.01751 2.11362 A43 1.87600 0.01249 0.00000 0.00502 0.00431 1.88031 A44 2.25252 0.01833 0.00000 0.03528 0.03545 2.28797 A45 2.15081 -0.02938 0.00000 -0.03775 -0.03770 2.11312 A46 1.72888 0.01666 0.00000 0.03125 0.03106 1.75995 A47 2.35370 0.01413 0.00000 0.02430 0.02383 2.37754 A48 2.19408 -0.02850 0.00000 -0.04965 -0.05041 2.14367 A49 1.75368 0.03117 0.00000 0.02074 0.02106 1.77474 D1 -0.99584 0.00984 0.00000 0.07714 0.07691 -0.91893 D2 2.77020 0.00647 0.00000 0.02292 0.02235 2.79255 D3 0.74179 0.02313 0.00000 0.06113 0.06091 0.80271 D4 2.04027 0.00729 0.00000 0.07732 0.07707 2.11734 D5 -0.47687 0.00392 0.00000 0.02310 0.02250 -0.45437 D6 -2.50528 0.02058 0.00000 0.06131 0.06107 -2.44421 D7 0.52386 -0.00477 0.00000 -0.02104 -0.02159 0.50227 D8 -2.83314 -0.00143 0.00000 0.00730 0.00668 -2.82646 D9 -2.50314 -0.00246 0.00000 -0.02390 -0.02435 -2.52749 D10 0.42305 0.00088 0.00000 0.00445 0.00391 0.42696 D11 2.59112 -0.00344 0.00000 -0.03983 -0.04014 2.55098 D12 -1.61762 -0.00192 0.00000 -0.04401 -0.04428 -1.66190 D13 0.40379 -0.00183 0.00000 -0.04760 -0.04803 0.35576 D14 -1.17903 0.00210 0.00000 0.02007 0.01984 -1.15919 D15 0.89541 0.00362 0.00000 0.01589 0.01570 0.91111 D16 2.91682 0.00371 0.00000 0.01230 0.01195 2.92877 D17 0.85013 -0.00578 0.00000 -0.02599 -0.02594 0.82418 D18 2.92456 -0.00427 0.00000 -0.03016 -0.03008 2.89448 D19 -1.33721 -0.00418 0.00000 -0.03376 -0.03383 -1.37104 D20 -1.25499 0.00669 0.00000 0.00353 0.00382 -1.25117 D21 0.93851 0.00457 0.00000 0.00455 0.00505 0.94356 D22 -3.13985 0.01133 0.00000 0.00344 0.00344 -3.13641 D23 0.78238 -0.00054 0.00000 0.01773 0.01767 0.80005 D24 2.97588 -0.00266 0.00000 0.01875 0.01890 2.99478 D25 -1.10248 0.00410 0.00000 0.01764 0.01729 -1.08519 D26 2.91020 0.00414 0.00000 0.00173 0.00180 2.91200 D27 -1.17948 0.00202 0.00000 0.00275 0.00303 -1.17645 D28 1.02534 0.00878 0.00000 0.00164 0.00142 1.02676 D29 0.38380 0.00852 0.00000 -0.02033 -0.02084 0.36296 D30 -2.55077 0.00523 0.00000 -0.04402 -0.04494 -2.59571 D31 2.78511 0.00508 0.00000 0.03659 0.03716 2.82226 D32 -0.14946 0.00179 0.00000 0.01290 0.01306 -0.13640 D33 -1.40400 -0.00622 0.00000 -0.01366 -0.01369 -1.41769 D34 1.94462 -0.00951 0.00000 -0.03735 -0.03779 1.90684 D35 -0.93425 0.00173 0.00000 0.04820 0.04813 -0.88613 D36 3.09329 0.00238 0.00000 0.04118 0.04109 3.13438 D37 1.09666 -0.00242 0.00000 0.03724 0.03709 1.13375 D38 2.92569 -0.00085 0.00000 -0.01736 -0.01733 2.90836 D39 0.67004 -0.00020 0.00000 -0.02439 -0.02436 0.64568 D40 -1.32659 -0.00500 0.00000 -0.02832 -0.02837 -1.35495 D41 0.82969 0.00423 0.00000 0.02387 0.02383 0.85351 D42 -1.42595 0.00488 0.00000 0.01684 0.01679 -1.40916 D43 2.86060 0.00009 0.00000 0.01291 0.01279 2.87339 D44 -1.34639 -0.00619 0.00000 -0.01370 -0.01399 -1.36038 D45 0.71472 0.00443 0.00000 0.01604 0.01586 0.73058 D46 2.79571 -0.02484 0.00000 -0.03629 -0.03646 2.75925 D47 2.95247 -0.00376 0.00000 -0.03232 -0.03231 2.92016 D48 -1.26960 0.00686 0.00000 -0.00258 -0.00247 -1.27207 D49 0.81139 -0.02241 0.00000 -0.05491 -0.05478 0.75661 D50 0.82098 -0.00261 0.00000 -0.01682 -0.01667 0.80431 D51 2.88210 0.00801 0.00000 0.01292 0.01317 2.89527 D52 -1.32010 -0.02126 0.00000 -0.03941 -0.03914 -1.35924 D53 0.49129 -0.00114 0.00000 -0.00411 -0.00430 0.48700 D54 2.81167 -0.00681 0.00000 -0.00721 -0.00733 2.80434 D55 -1.37512 -0.01275 0.00000 -0.01859 -0.01862 -1.39374 D56 -1.69961 0.00213 0.00000 -0.00765 -0.00780 -1.70741 D57 0.62076 -0.00354 0.00000 -0.01074 -0.01083 0.60993 D58 2.71716 -0.00948 0.00000 -0.02212 -0.02212 2.69503 D59 2.47334 0.00874 0.00000 0.00601 0.00576 2.47910 D60 -1.48947 0.00306 0.00000 0.00292 0.00273 -1.48674 D61 0.60692 -0.00287 0.00000 -0.00847 -0.00856 0.59837 D62 0.40342 -0.00853 0.00000 -0.03405 -0.03364 0.36978 D63 -1.71367 0.00585 0.00000 0.00033 0.00109 -1.71257 D64 2.28422 0.00457 0.00000 -0.05625 -0.05634 2.22789 D65 2.50250 -0.01447 0.00000 -0.05400 -0.05390 2.44860 D66 0.38541 -0.00009 0.00000 -0.01962 -0.01916 0.36625 D67 -1.89989 -0.00137 0.00000 -0.07620 -0.07659 -1.97648 D68 -1.56717 -0.02565 0.00000 -0.00448 -0.00408 -1.57125 D69 2.59893 -0.01127 0.00000 0.02990 0.03065 2.62959 D70 0.31364 -0.01255 0.00000 -0.02667 -0.02678 0.28686 D71 -2.62978 0.02904 0.00000 0.07146 0.07070 -2.55908 D72 0.63472 0.00977 0.00000 0.01995 0.01867 0.65340 D73 1.51551 0.01855 0.00000 0.09373 0.09382 1.60933 D74 -1.50317 -0.00071 0.00000 0.04221 0.04180 -1.46137 D75 -0.66592 0.02500 0.00000 0.04238 0.04212 -0.62380 D76 2.59859 0.00574 0.00000 -0.00914 -0.00990 2.58868 D77 2.20356 -0.02238 0.00000 -0.03818 -0.03720 2.16636 D78 -1.03136 -0.00674 0.00000 -0.00982 -0.00925 -1.04061 D79 0.17684 -0.01161 0.00000 -0.00971 -0.00865 0.16819 D80 -3.05808 0.00403 0.00000 0.01865 0.01930 -3.03878 D81 -2.04324 -0.01857 0.00000 -0.07775 -0.07734 -2.12059 D82 1.00502 -0.00293 0.00000 -0.04938 -0.04939 0.95563 D83 -0.56074 0.00907 0.00000 0.02320 0.02274 -0.53799 D84 2.66748 -0.00841 0.00000 -0.00775 -0.00636 2.66112 D85 0.69308 -0.00302 0.00000 -0.01924 -0.01973 0.67335 D86 -2.55575 0.01749 0.00000 0.03210 0.02917 -2.52659 Item Value Threshold Converged? Maximum Force 0.138214 0.000450 NO RMS Force 0.022129 0.000300 NO Maximum Displacement 0.166429 0.001800 NO RMS Displacement 0.035662 0.001200 NO Predicted change in Energy=-3.908612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617681 -2.381367 0.652136 2 6 0 0.400946 -1.856020 -0.687590 3 6 0 -0.765407 -0.630437 1.494386 4 6 0 0.301095 -1.583959 1.729854 5 1 0 0.924743 -3.412795 0.743719 6 1 0 0.678704 -1.761624 2.725268 7 6 0 -0.934803 -1.327973 -0.979809 8 1 0 -0.910066 -0.486330 -1.665529 9 1 0 -1.477162 -2.147417 -1.448769 10 6 0 -1.640899 -0.992754 0.346225 11 1 0 -2.455791 -0.304543 0.144110 12 1 0 -2.042858 -1.903818 0.792083 13 1 0 -1.272952 -0.185662 2.336995 14 1 0 0.938482 -2.322484 -1.500214 15 6 0 0.497344 0.838239 0.502840 16 1 0 1.073845 1.394868 1.226085 17 6 0 1.296194 0.081973 -0.303398 18 1 0 2.277489 -0.140232 0.082555 19 6 0 1.122355 0.720221 -1.623287 20 6 0 -0.422571 1.624745 -0.272468 21 8 0 0.399616 1.950038 -1.424127 22 8 0 -1.572191 2.058555 -0.124933 23 8 0 1.535228 0.395366 -2.746132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455277 0.000000 3 C 2.384968 2.761060 0.000000 4 C 1.377521 2.434754 1.449854 0.000000 5 H 1.080055 2.178660 3.340902 2.169342 0.000000 6 H 2.164643 3.425443 2.209097 1.079352 2.591030 7 C 2.486582 1.465759 2.576217 2.989189 3.282522 8 H 3.361064 2.133347 3.166505 3.768332 4.211319 9 H 2.976055 2.047338 3.386737 3.685556 3.489604 10 C 2.668897 2.446044 1.488635 2.456683 3.549243 11 H 3.743998 3.355556 2.187888 3.428106 4.631283 12 H 2.706679 2.857253 1.935617 2.544767 3.329566 13 H 3.351770 3.839289 1.079545 2.191227 4.216964 14 H 2.176922 1.080227 3.838474 3.374170 2.494835 15 C 3.225311 2.947109 2.175939 2.722338 4.279251 16 H 3.846745 3.831869 2.748943 3.118386 4.834101 17 C 2.727906 2.169076 2.826615 2.810635 3.667129 18 H 2.846414 2.656778 3.390100 2.950267 3.602323 19 C 3.879702 2.834251 3.886876 4.150574 4.766927 20 C 4.240984 3.600865 2.885334 3.850813 5.312693 21 O 4.808273 3.876670 4.066183 4.737768 5.808210 22 O 5.011216 4.419700 3.240952 4.496370 6.076588 23 O 4.483343 3.254679 4.932260 5.047303 5.201332 6 7 8 9 10 6 H 0.000000 7 C 4.064364 0.000000 8 H 4.840419 1.085904 0.000000 9 H 4.713722 1.088836 1.768557 0.000000 10 C 3.410507 1.539257 2.199486 2.140575 0.000000 11 H 4.313991 2.150351 2.386861 2.625103 1.085604 12 H 3.341305 2.167714 3.054889 2.323956 1.091054 13 H 2.538379 3.524260 4.030172 4.268746 2.179437 14 H 4.270450 2.183820 2.610731 2.422525 3.439582 15 C 3.425108 2.990280 2.904671 4.076959 2.819424 16 H 3.516692 4.039122 3.979478 5.119596 3.720850 17 C 3.599022 2.724487 2.654422 3.738122 3.194302 18 H 3.488403 3.585830 3.651862 4.524506 4.018717 19 C 5.026560 2.973393 2.363956 3.874441 3.801163 20 C 4.654752 3.079165 2.575832 4.089627 2.952694 21 O 5.574209 3.566995 2.776587 4.506889 3.994731 22 O 5.271047 3.550444 3.047669 4.410417 3.088235 23 O 5.943270 3.491540 2.815059 4.150108 4.645141 11 12 13 14 15 11 H 0.000000 12 H 1.774279 0.000000 13 H 2.494391 2.435482 0.000000 14 H 4.277496 3.783952 4.917379 0.000000 15 C 3.186793 3.749023 2.747079 3.767890 0.000000 16 H 4.064111 4.558895 3.039678 4.611912 1.079478 17 C 3.798296 4.036424 3.693753 2.709564 1.363862 18 H 4.736532 4.720071 4.205971 3.010037 2.074358 19 C 4.120311 4.768456 4.716137 3.050739 2.219230 20 C 2.833667 4.026084 3.287858 4.352061 1.437337 21 O 3.961800 5.072423 4.637320 4.307042 2.226848 22 O 2.537196 4.094246 3.344718 5.233390 2.483193 23 O 4.977108 5.532442 5.836235 3.048791 3.439354 16 17 18 19 20 16 H 0.000000 17 C 2.027918 0.000000 18 H 2.261184 1.077625 0.000000 19 C 2.928553 1.476376 2.232624 0.000000 20 C 2.130203 2.309817 3.245229 2.242693 0.000000 21 O 2.790417 2.355749 3.188374 1.440301 1.451939 22 O 3.044214 3.488031 4.438215 3.361069 1.237572 23 O 4.121940 2.474329 2.973094 1.239668 3.385759 21 22 23 21 O 0.000000 22 O 2.363833 0.000000 23 O 2.335448 4.392373 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 2.253174 -1.111979 -0.319588 2 6 0 1.094326 -1.391399 0.515172 3 6 0 1.592383 1.179252 -0.360697 4 6 0 2.301362 0.086402 -0.997175 5 1 0 3.072613 -1.815075 -0.293185 6 1 0 2.955678 0.262233 -1.837387 7 6 0 0.737332 -0.374114 1.508217 8 1 0 -0.334576 -0.304226 1.667327 9 1 0 1.210225 -0.692292 2.435955 10 6 0 1.365029 0.969355 1.095423 11 1 0 0.842472 1.771368 1.607521 12 1 0 2.418291 0.988524 1.379450 13 1 0 1.817317 2.194957 -0.649077 14 1 0 0.898843 -2.422876 0.769597 15 6 0 -0.371206 0.595392 -1.094277 16 1 0 -0.493314 0.884877 -2.127021 17 6 0 -0.378176 -0.760500 -0.947222 18 1 0 -0.148001 -1.330284 -1.832457 19 6 0 -1.622676 -0.998327 -0.189366 20 6 0 -1.286925 1.219066 -0.178620 21 8 0 -2.358315 0.239443 -0.154303 22 8 0 -1.345703 2.292812 0.433915 23 8 0 -2.089393 -2.034266 0.306397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2709904 0.8608854 0.6717761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6775529587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003190 0.000668 0.002011 Ang= 0.44 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -7.53D-02 DF= -1.40D-06 DXR= 4.64D-02 DFR= 4.56D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.73D-04 Max=7.67D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-04 Max=3.67D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.56D-05 Max=1.46D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.98D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.76D-07 Max=5.61D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.70D-08 Max=9.28D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-08 Max=2.04D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.81D-09 Max=3.91D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.06D-02 DF= -2.35D-08 DXR= 1.05D-02 DFR= 1.10D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-06 Max=5.51D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-06 Max=1.85D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.24D-07 Max=4.59D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.77D-08 Max=5.16D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-08 Max=8.10D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-09 Max=9.93D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.36D-10 Max=2.32D-09 NDo= 1 Linear equations converged to 6.571D-10 6.571D-09 after 6 iterations. SCF Done: E(RAM1) = 0.480339470724E-01 a.u. after 6 cycles Convg = 0.1291D-06 27 Fock formations. S**2 = 0.0000 -V/T = 1.0010 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 -0.002928190 0.021621165 -0.021112901 2 6 0.025453493 0.017041828 0.049150527 3 6 0.058365568 0.014039781 -0.023629945 4 6 -0.039258276 -0.002101999 -0.015776725 5 1 0.021619332 -0.006605088 0.003617622 6 1 0.004770328 -0.000646968 0.010444334 7 6 -0.007345471 0.000277447 0.036598034 8 1 -0.002226948 0.018954623 -0.013808777 9 1 -0.018286181 -0.016215306 -0.014165667 10 6 0.014196558 0.000248461 -0.008895140 11 1 -0.013825601 0.019441691 -0.000915344 12 1 -0.022591757 -0.027781958 -0.002304966 13 1 0.001069448 0.015743970 0.009348221 14 1 0.011247833 -0.000994034 -0.011075945 15 6 -0.059652551 -0.019828431 0.113083492 16 1 -0.005675109 0.006077434 0.033323066 17 6 0.030726410 -0.064790612 -0.059475519 18 1 0.016497802 -0.017445618 -0.004927286 19 6 0.031930297 0.003013883 -0.058027878 20 6 -0.039424307 0.055174593 -0.015293941 21 8 -0.030232111 -0.029538479 -0.022939893 22 8 0.045866313 -0.009329453 -0.017205841 23 8 -0.020296881 0.023643070 0.033990472 ------------------------------------------------------------------- Cartesian Forces: Max 0.113083492 RMS 0.029417837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085119108 RMS 0.014360007 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 --- -0.05746 0.00036 0.00475 0.00674 0.01006 Eigenvalues --- 0.01150 0.01270 0.01351 0.01803 0.02001 Eigenvalues --- 0.02174 0.02394 0.02858 0.03070 0.03297 Eigenvalues --- 0.03586 0.03725 0.03976 0.04121 0.04268 Eigenvalues --- 0.04614 0.04757 0.05128 0.05736 0.06317 Eigenvalues --- 0.06724 0.07136 0.07283 0.08215 0.09126 Eigenvalues --- 0.09275 0.09945 0.10308 0.10453 0.11799 Eigenvalues --- 0.12492 0.14114 0.14793 0.18203 0.20938 Eigenvalues --- 0.25819 0.29759 0.33370 0.33661 0.35826 Eigenvalues --- 0.37834 0.40110 0.40134 0.40294 0.40628 Eigenvalues --- 0.40758 0.41061 0.41380 0.42323 0.43890 Eigenvalues --- 0.46214 0.46493 0.53708 0.57951 0.63683 Eigenvalues --- 0.77017 0.94440 0.96310 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D4 1 -0.61354 -0.53661 0.13627 -0.13449 -0.12541 D73 D35 R7 D13 D30 1 -0.12031 -0.11879 0.11815 0.11728 0.10994 RFO step: Lambda0=2.044057846D-02 Lambda=-8.43729081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.04080659 RMS(Int)= 0.00161778 Iteration 2 RMS(Cart)= 0.00142613 RMS(Int)= 0.00070702 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00070702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75007 -0.01519 0.00000 -0.06901 -0.06971 2.68037 R2 2.60314 0.00978 0.00000 0.02584 0.02587 2.62901 R3 2.04101 0.01276 0.00000 0.01812 0.01812 2.05913 R4 2.76988 0.02860 0.00000 0.02357 0.02367 2.79356 R5 2.04133 0.01436 0.00000 0.01918 0.01918 2.06052 R6 4.09896 -0.03752 0.00000 0.11404 0.11408 4.21304 R7 2.73983 -0.00996 0.00000 -0.06955 -0.06922 2.67060 R8 2.81311 0.01674 0.00000 0.00398 0.00333 2.81644 R9 2.04004 0.01328 0.00000 0.01796 0.01796 2.05800 R10 4.11193 -0.04068 0.00000 0.10418 0.10458 4.21651 R11 2.03968 0.01141 0.00000 0.01757 0.01757 2.05725 R12 2.05206 0.02336 0.00000 0.03012 0.03012 2.08218 R13 2.05760 0.02741 0.00000 0.03407 0.03407 2.09167 R14 2.90877 -0.00733 0.00000 -0.02021 -0.02042 2.88835 R15 2.05149 0.02287 0.00000 0.02878 0.02878 2.08027 R16 2.06179 0.03058 0.00000 0.03766 0.03766 2.09946 R17 2.03992 0.02243 0.00000 0.01487 0.01487 2.05479 R18 2.57732 0.08512 0.00000 0.04831 0.04956 2.62688 R19 2.71617 0.04679 0.00000 0.04718 0.04748 2.76365 R20 2.03642 0.01686 0.00000 0.01320 0.01320 2.04962 R21 2.78995 0.03416 0.00000 0.01573 0.01592 2.80586 R22 2.72177 -0.00204 0.00000 -0.02614 -0.02679 2.69499 R23 2.34263 -0.04374 0.00000 -0.02488 -0.02488 2.31775 R24 2.74377 0.00086 0.00000 -0.02848 -0.02909 2.71468 R25 2.33867 -0.04793 0.00000 -0.02596 -0.02596 2.31271 A1 2.06808 -0.00179 0.00000 -0.00145 -0.00271 2.06537 A2 2.05459 0.00394 0.00000 0.02506 0.02557 2.08017 A3 2.15533 -0.00221 0.00000 -0.02245 -0.02177 2.13356 A4 2.03678 -0.00458 0.00000 0.02337 0.02257 2.05935 A5 2.05166 0.00541 0.00000 0.01880 0.01823 2.06989 A6 1.66896 -0.00247 0.00000 -0.01754 -0.01787 1.65109 A7 2.04774 0.00123 0.00000 -0.00266 -0.00411 2.04363 A8 1.66048 0.00963 0.00000 -0.00897 -0.00839 1.65208 A9 1.88986 -0.01114 0.00000 -0.04127 -0.04110 1.84876 A10 1.97992 -0.00155 0.00000 0.02793 0.02743 2.00735 A11 2.08293 0.00553 0.00000 0.02209 0.02003 2.10295 A12 1.66195 -0.00320 0.00000 -0.03291 -0.03270 1.62925 A13 2.01062 -0.00321 0.00000 0.00195 0.00110 2.01172 A14 1.72553 0.01067 0.00000 0.00587 0.00599 1.73152 A15 1.92882 -0.00800 0.00000 -0.04664 -0.04642 1.88240 A16 2.00722 0.00978 0.00000 0.02816 0.02795 2.03517 A17 2.14818 -0.00427 0.00000 -0.02505 -0.02576 2.12242 A18 2.11224 -0.00455 0.00000 0.00592 0.00551 2.11776 A19 1.96530 -0.00471 0.00000 -0.01022 -0.01041 1.95489 A20 1.84281 0.00601 0.00000 0.01104 0.01138 1.85419 A21 1.90154 0.00653 0.00000 0.02164 0.02142 1.92296 A22 1.89935 -0.00060 0.00000 -0.00820 -0.00826 1.89109 A23 1.96672 -0.00261 0.00000 -0.00523 -0.00475 1.96197 A24 1.88225 -0.00415 0.00000 -0.00829 -0.00888 1.87337 A25 2.03495 -0.00608 0.00000 -0.01891 -0.01964 2.01530 A26 2.01613 -0.00349 0.00000 -0.01099 -0.01043 2.00570 A27 1.67571 0.01394 0.00000 0.04022 0.04015 1.71587 A28 1.89865 0.00566 0.00000 0.01931 0.01935 1.91799 A29 1.91685 -0.00722 0.00000 -0.01925 -0.01877 1.89808 A30 1.90594 -0.00285 0.00000 -0.01101 -0.01100 1.89494 A31 1.93121 -0.00919 0.00000 -0.06173 -0.06194 1.86927 A32 1.80803 -0.00038 0.00000 0.01048 0.01015 1.81819 A33 1.81700 0.01889 0.00000 -0.00417 -0.00448 1.81252 A34 1.94892 0.01161 0.00000 0.05497 0.05574 2.00467 A35 2.00539 0.00391 0.00000 0.03900 0.03908 2.04447 A36 1.93845 -0.02498 0.00000 -0.04781 -0.04799 1.89046 A37 1.93733 -0.00949 0.00000 -0.03338 -0.03352 1.90382 A38 1.82869 -0.00718 0.00000 -0.04161 -0.04084 1.78785 A39 1.75108 0.01158 0.00000 -0.01792 -0.01781 1.73326 A40 2.02193 0.00748 0.00000 0.03950 0.03806 2.05999 A41 1.79241 -0.00302 0.00000 0.02766 0.02715 1.81956 A42 2.11362 -0.00003 0.00000 0.01148 0.00899 2.12260 A43 1.88031 0.00704 0.00000 0.00205 0.00092 1.88123 A44 2.28797 0.01378 0.00000 0.03894 0.03920 2.32717 A45 2.11312 -0.02014 0.00000 -0.03887 -0.03867 2.07444 A46 1.75995 0.01318 0.00000 0.04258 0.04189 1.80183 A47 2.37754 0.00943 0.00000 0.01890 0.01831 2.39584 A48 2.14367 -0.02168 0.00000 -0.05755 -0.05817 2.08550 A49 1.77474 0.02023 0.00000 0.02588 0.02590 1.80064 D1 -0.91893 0.00845 0.00000 0.09613 0.09572 -0.82320 D2 2.79255 0.00446 0.00000 0.02790 0.02675 2.81930 D3 0.80271 0.01726 0.00000 0.08090 0.08033 0.88303 D4 2.11734 0.00767 0.00000 0.10642 0.10623 2.22357 D5 -0.45437 0.00368 0.00000 0.03818 0.03725 -0.41712 D6 -2.44421 0.01648 0.00000 0.09119 0.09083 -2.35339 D7 0.50227 -0.00603 0.00000 -0.04520 -0.04589 0.45639 D8 -2.82646 -0.00070 0.00000 0.00967 0.00870 -2.81776 D9 -2.52749 -0.00560 0.00000 -0.05928 -0.05982 -2.58731 D10 0.42696 -0.00026 0.00000 -0.00440 -0.00524 0.42172 D11 2.55098 -0.00328 0.00000 -0.04931 -0.04974 2.50124 D12 -1.66190 -0.00281 0.00000 -0.05791 -0.05837 -1.72027 D13 0.35576 -0.00144 0.00000 -0.05157 -0.05222 0.30353 D14 -1.15919 0.00209 0.00000 0.02587 0.02546 -1.13373 D15 0.91111 0.00256 0.00000 0.01728 0.01683 0.92794 D16 2.92877 0.00393 0.00000 0.02361 0.02297 2.95174 D17 0.82418 -0.00474 0.00000 -0.02874 -0.02858 0.79560 D18 2.89448 -0.00428 0.00000 -0.03734 -0.03721 2.85728 D19 -1.37104 -0.00290 0.00000 -0.03100 -0.03106 -1.40211 D20 -1.25117 0.00448 0.00000 0.00388 0.00421 -1.24696 D21 0.94356 0.00320 0.00000 0.00474 0.00572 0.94928 D22 -3.13641 0.00549 0.00000 -0.00815 -0.00780 3.13897 D23 0.80005 0.00097 0.00000 0.02354 0.02328 0.82333 D24 2.99478 -0.00031 0.00000 0.02440 0.02479 3.01958 D25 -1.08519 0.00198 0.00000 0.01151 0.01127 -1.07392 D26 2.91200 0.00317 0.00000 0.00416 0.00389 2.91588 D27 -1.17645 0.00190 0.00000 0.00501 0.00539 -1.17106 D28 1.02676 0.00418 0.00000 -0.00788 -0.00813 1.01863 D29 0.36296 0.00727 0.00000 -0.00580 -0.00627 0.35669 D30 -2.59571 0.00206 0.00000 -0.05574 -0.05702 -2.65272 D31 2.82226 0.00693 0.00000 0.06796 0.06882 2.89108 D32 -0.13640 0.00173 0.00000 0.01803 0.01807 -0.11834 D33 -1.41769 -0.00277 0.00000 -0.00225 -0.00206 -1.41975 D34 1.90684 -0.00797 0.00000 -0.05218 -0.05282 1.85402 D35 -0.88613 0.00114 0.00000 0.04775 0.04772 -0.83841 D36 3.13438 0.00247 0.00000 0.04939 0.04919 -3.09961 D37 1.13375 -0.00106 0.00000 0.04276 0.04251 1.17626 D38 2.90836 -0.00207 0.00000 -0.03049 -0.03038 2.87798 D39 0.64568 -0.00075 0.00000 -0.02884 -0.02890 0.61678 D40 -1.35495 -0.00428 0.00000 -0.03547 -0.03558 -1.39053 D41 0.85351 0.00220 0.00000 0.02029 0.02029 0.87380 D42 -1.40916 0.00352 0.00000 0.02194 0.02177 -1.38739 D43 2.87339 0.00000 0.00000 0.01530 0.01508 2.88847 D44 -1.36038 -0.00483 0.00000 -0.01660 -0.01666 -1.37704 D45 0.73058 0.00409 0.00000 0.02360 0.02336 0.75394 D46 2.75925 -0.01620 0.00000 -0.02662 -0.02726 2.73199 D47 2.92016 -0.00439 0.00000 -0.03925 -0.03881 2.88135 D48 -1.27207 0.00452 0.00000 0.00095 0.00122 -1.27085 D49 0.75661 -0.01576 0.00000 -0.04927 -0.04940 0.70720 D50 0.80431 -0.00313 0.00000 -0.02551 -0.02480 0.77950 D51 2.89527 0.00578 0.00000 0.01469 0.01522 2.91049 D52 -1.35924 -0.01450 0.00000 -0.03553 -0.03540 -1.39464 D53 0.48700 -0.00151 0.00000 -0.00844 -0.00878 0.47822 D54 2.80434 -0.00657 0.00000 -0.02269 -0.02295 2.78139 D55 -1.39374 -0.01090 0.00000 -0.03583 -0.03598 -1.42973 D56 -1.70741 0.00155 0.00000 -0.00782 -0.00807 -1.71548 D57 0.60993 -0.00352 0.00000 -0.02207 -0.02224 0.58769 D58 2.69503 -0.00785 0.00000 -0.03521 -0.03528 2.65976 D59 2.47910 0.00668 0.00000 0.01116 0.01084 2.48994 D60 -1.48674 0.00162 0.00000 -0.00309 -0.00333 -1.49007 D61 0.59837 -0.00271 0.00000 -0.01623 -0.01636 0.58200 D62 0.36978 -0.00681 0.00000 -0.04011 -0.03968 0.33010 D63 -1.71257 0.00466 0.00000 0.01242 0.01372 -1.69885 D64 2.22789 0.00152 0.00000 -0.05902 -0.05935 2.16854 D65 2.44860 -0.01215 0.00000 -0.07976 -0.07951 2.36909 D66 0.36625 -0.00068 0.00000 -0.02722 -0.02611 0.34014 D67 -1.97648 -0.00382 0.00000 -0.09866 -0.09918 -2.07566 D68 -1.57125 -0.01807 0.00000 -0.02109 -0.02028 -1.59152 D69 2.62959 -0.00661 0.00000 0.03145 0.03313 2.66271 D70 0.28686 -0.00975 0.00000 -0.03999 -0.03994 0.24692 D71 -2.55908 0.02000 0.00000 0.07578 0.07510 -2.48398 D72 0.65340 0.00471 0.00000 0.00956 0.00818 0.66157 D73 1.60933 0.01606 0.00000 0.13302 0.13350 1.74284 D74 -1.46137 0.00077 0.00000 0.06680 0.06658 -1.39479 D75 -0.62380 0.01878 0.00000 0.06582 0.06528 -0.55852 D76 2.58868 0.00348 0.00000 -0.00040 -0.00165 2.58703 D77 2.16636 -0.01490 0.00000 -0.04646 -0.04545 2.12091 D78 -1.04061 -0.00327 0.00000 -0.00977 -0.00955 -1.05015 D79 0.16819 -0.00768 0.00000 -0.01323 -0.01157 0.15662 D80 -3.03878 0.00395 0.00000 0.02346 0.02434 -3.01444 D81 -2.12059 -0.01534 0.00000 -0.10682 -0.10566 -2.22625 D82 0.95563 -0.00372 0.00000 -0.07013 -0.06975 0.88588 D83 -0.53799 0.00877 0.00000 0.04204 0.04132 -0.49667 D84 2.66112 -0.00284 0.00000 0.00647 0.00827 2.66939 D85 0.67335 -0.00551 0.00000 -0.04292 -0.04403 0.62932 D86 -2.52659 0.00846 0.00000 0.01488 0.01123 -2.51536 Item Value Threshold Converged? Maximum Force 0.085119 0.000450 NO RMS Force 0.014360 0.000300 NO Maximum Displacement 0.214247 0.001800 NO RMS Displacement 0.040650 0.001200 NO Predicted change in Energy=-3.308119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645108 -2.369247 0.639103 2 6 0 0.392606 -1.882128 -0.668868 3 6 0 -0.791445 -0.673294 1.507312 4 6 0 0.272135 -1.578886 1.721547 5 1 0 1.038118 -3.377870 0.763796 6 1 0 0.689210 -1.737731 2.714511 7 6 0 -0.946793 -1.326163 -0.955655 8 1 0 -0.897852 -0.462380 -1.637963 9 1 0 -1.516341 -2.133090 -1.455283 10 6 0 -1.671729 -0.997708 0.349236 11 1 0 -2.474625 -0.269131 0.158537 12 1 0 -2.126675 -1.929000 0.749245 13 1 0 -1.289322 -0.196285 2.350285 14 1 0 0.936021 -2.324308 -1.504393 15 6 0 0.524678 0.847143 0.540506 16 1 0 1.049158 1.369030 1.337297 17 6 0 1.338944 0.103606 -0.305934 18 1 0 2.327139 -0.169748 0.047799 19 6 0 1.132538 0.715951 -1.642744 20 6 0 -0.394468 1.634446 -0.280538 21 8 0 0.374073 1.910133 -1.462487 22 8 0 -1.537502 2.062628 -0.191662 23 8 0 1.496046 0.410623 -2.773647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418390 0.000000 3 C 2.386153 2.756631 0.000000 4 C 1.391210 2.412582 1.413222 0.000000 5 H 1.089645 2.169437 3.348857 2.177237 0.000000 6 H 2.169810 3.399423 2.186937 1.088650 2.572369 7 C 2.483028 1.478287 2.552759 2.952469 3.332549 8 H 3.346923 2.149444 3.154134 3.728507 4.244585 9 H 3.018954 2.079786 3.381338 3.687553 3.605420 10 C 2.707928 2.465809 1.490398 2.449411 3.630468 11 H 3.791327 3.392252 2.194456 3.420987 4.729689 12 H 2.808688 2.891369 1.983508 2.611942 3.480711 13 H 3.375193 3.845287 1.089047 2.178312 4.249283 14 H 2.163614 1.090379 3.844522 3.376846 2.503018 15 C 3.220153 2.988134 2.231282 2.710028 4.261949 16 H 3.824323 3.876311 2.754598 3.072722 4.781431 17 C 2.736696 2.229443 2.903445 2.842453 3.654517 18 H 2.831372 2.681096 3.479842 3.001690 3.530761 19 C 3.868185 2.871575 3.943927 4.162334 4.749707 20 C 4.237453 3.624441 2.946126 3.844243 5.316600 21 O 4.775273 3.874457 4.105148 4.724587 5.775835 22 O 5.009538 4.417481 3.305810 4.493971 6.094730 23 O 4.483150 3.302178 4.973339 5.065854 5.203449 6 7 8 9 10 6 H 0.000000 7 C 4.039309 0.000000 8 H 4.805134 1.101843 0.000000 9 H 4.733703 1.106862 1.790858 0.000000 10 C 3.422892 1.528449 2.198731 2.137645 0.000000 11 H 4.324308 2.166336 2.398118 2.645197 1.100833 12 H 3.439195 2.159217 3.059369 2.296542 1.110985 13 H 2.534423 3.510441 4.016239 4.276109 2.189227 14 H 4.266631 2.200544 2.616812 2.460296 3.463548 15 C 3.381559 3.021090 2.912760 4.126830 2.874763 16 H 3.417345 4.062699 3.999636 5.161893 3.739110 17 C 3.596633 2.773260 2.664188 3.804796 3.272047 18 H 3.500391 3.614256 3.650753 4.570155 4.094793 19 C 5.020235 2.994318 2.347546 3.894707 3.842984 20 C 4.638561 3.086430 2.548073 4.102798 2.992698 21 O 5.554596 3.532022 2.697667 4.463337 3.990387 22 O 5.277008 3.523709 2.979363 4.381921 3.110666 23 O 5.948638 3.505564 2.789742 4.157287 4.665897 11 12 13 14 15 11 H 0.000000 12 H 1.795876 0.000000 13 H 2.492792 2.503356 0.000000 14 H 4.315275 3.822991 4.933475 0.000000 15 C 3.223009 3.844504 2.766702 3.795907 0.000000 16 H 4.060800 4.616137 2.990794 4.661411 1.087346 17 C 3.859790 4.153963 3.748763 2.737411 1.390085 18 H 4.804069 4.839778 4.287299 2.997773 2.127367 19 C 4.150497 4.831133 4.758347 3.049743 2.270085 20 C 2.853672 4.093792 3.327697 4.351983 1.462460 21 O 3.935987 5.087676 4.662737 4.271772 2.272579 22 O 2.537309 4.143130 3.409660 5.204496 2.503210 23 O 4.982569 5.568546 5.863557 3.066673 3.481051 16 17 18 19 20 16 H 0.000000 17 C 2.094155 0.000000 18 H 2.379890 1.084610 0.000000 19 C 3.051902 1.484799 2.251548 0.000000 20 C 2.184466 2.312754 3.281777 2.242986 0.000000 21 O 2.930414 2.352048 3.228209 1.426125 1.436546 22 O 3.083765 3.482064 4.469484 3.323897 1.223832 23 O 4.244775 2.491696 2.998017 1.226501 3.359669 21 22 23 21 O 0.000000 22 O 2.300516 0.000000 23 O 2.286152 4.312560 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 2.220870 -1.157089 -0.317316 2 6 0 1.108557 -1.395027 0.530019 3 6 0 1.657883 1.161562 -0.342395 4 6 0 2.307033 0.071329 -0.964642 5 1 0 3.017416 -1.898795 -0.369387 6 1 0 2.945516 0.214168 -1.834755 7 6 0 0.740363 -0.344791 1.503041 8 1 0 -0.351225 -0.262485 1.628425 9 1 0 1.180177 -0.651959 2.471212 10 6 0 1.383955 0.985248 1.111964 11 1 0 0.841432 1.817596 1.585989 12 1 0 2.433769 0.994548 1.475409 13 1 0 1.870781 2.182894 -0.654772 14 1 0 0.864586 -2.424373 0.794308 15 6 0 -0.343947 0.601400 -1.153269 16 1 0 -0.375761 0.937631 -2.186835 17 6 0 -0.405775 -0.777080 -0.985024 18 1 0 -0.157503 -1.405710 -1.833295 19 6 0 -1.641793 -0.993397 -0.191239 20 6 0 -1.285141 1.220853 -0.220950 21 8 0 -2.338527 0.249058 -0.122678 22 8 0 -1.365454 2.262891 0.415818 23 8 0 -2.136170 -1.979645 0.344681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738561 0.8494773 0.6705364 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8523103303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004710 0.001448 0.004740 Ang= 0.78 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.06D-02 DF= -6.18D-08 DXR= 1.13D-02 DFR= 1.29D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.43D-04 Max=7.73D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-05 Max=1.69D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.11D-07 Max=7.45D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.10D-07 Max=1.38D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.54D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.78D-09 Max=5.97D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=8.89D-10 Max=7.57D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= -2.73D-04 DF= -2.03D-11 DXR= 2.73D-04 DFR= 7.46D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-06 Max=4.90D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.85D-07 Max=6.97D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-07 Max=1.39D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.55D-08 Max=3.65D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.61D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.77D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.72D-10 Max=7.12D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.14D-10 Max=1.83D-09 NDo= 1 Linear equations converged to 6.951D-10 6.951D-09 after 7 iterations. SCF Done: E(RAM1) = 0.145738310032E-01 a.u. after 6 cycles Convg = 0.5875D-07 30 Fock formations. S**2 = 0.0000 -V/T = 1.0003 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 -0.001657212 0.010931976 -0.015632998 2 6 0.011145681 0.003573148 0.026324409 3 6 0.031025050 0.006922592 -0.012338129 4 6 -0.028683212 -0.005471233 -0.001751173 5 1 0.019063084 0.000847698 0.002635531 6 1 0.003953838 0.000762169 0.005079062 7 6 -0.002002810 0.000192740 0.020588155 8 1 -0.002335556 0.009780589 -0.007210405 9 1 -0.008787924 -0.007248205 -0.009196486 10 6 0.006811382 -0.002015099 -0.001903794 11 1 -0.005210274 0.011888393 0.000238396 12 1 -0.015159457 -0.013155306 -0.004319343 13 1 0.003592928 0.012499680 0.003941286 14 1 0.005495156 0.000872869 -0.006474124 15 6 -0.020688263 -0.014972346 0.048512334 16 1 -0.011195229 -0.002763989 0.023623150 17 6 0.013169708 -0.017389663 -0.025449786 18 1 0.007016668 -0.014759841 -0.005764895 19 6 0.017129162 -0.000135035 -0.025030749 20 6 -0.011278539 0.030145012 -0.007223343 21 8 -0.022978034 -0.021382267 -0.015696667 22 8 0.018285074 -0.000582762 -0.005833845 23 8 -0.006711223 0.011458879 0.012883414 ------------------------------------------------------------------- Cartesian Forces: Max 0.048512334 RMS 0.014444488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038724296 RMS 0.007564058 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 --- -0.06879 0.00040 0.00477 0.00678 0.01011 Eigenvalues --- 0.01188 0.01270 0.01338 0.01811 0.01936 Eigenvalues --- 0.02169 0.02442 0.02861 0.03073 0.03333 Eigenvalues --- 0.03582 0.03747 0.03970 0.04071 0.04293 Eigenvalues --- 0.04620 0.04755 0.05105 0.05778 0.06304 Eigenvalues --- 0.06715 0.07130 0.07273 0.08210 0.09132 Eigenvalues --- 0.09240 0.09910 0.10296 0.10446 0.11767 Eigenvalues --- 0.12698 0.14116 0.14833 0.18179 0.20910 Eigenvalues --- 0.25904 0.29762 0.33378 0.33648 0.35786 Eigenvalues --- 0.37821 0.40108 0.40133 0.40290 0.40626 Eigenvalues --- 0.40757 0.41058 0.41379 0.42319 0.43846 Eigenvalues --- 0.46203 0.46473 0.53687 0.57847 0.63692 Eigenvalues --- 0.76666 0.94445 0.96358 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D73 1 0.60831 0.52823 -0.14199 0.13930 0.13604 D4 D13 D35 D30 R7 1 0.13403 -0.12097 0.11941 -0.11801 -0.11748 RFO step: Lambda0=2.888986338D-03 Lambda=-4.59915126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.05785674 RMS(Int)= 0.00302458 Iteration 2 RMS(Cart)= 0.00307504 RMS(Int)= 0.00108228 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00108226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68037 -0.00776 0.00000 -0.04974 -0.05072 2.62965 R2 2.62901 0.00910 0.00000 0.02967 0.02962 2.65863 R3 2.05913 0.00639 0.00000 0.01407 0.01407 2.07320 R4 2.79356 0.01501 0.00000 0.02287 0.02311 2.81667 R5 2.06052 0.00735 0.00000 0.01666 0.01666 2.07718 R6 4.21304 -0.01945 0.00000 0.01507 0.01504 4.22808 R7 2.67060 -0.00532 0.00000 -0.04379 -0.04319 2.62741 R8 2.81644 0.00953 0.00000 0.00727 0.00656 2.82301 R9 2.05800 0.00688 0.00000 0.01571 0.01571 2.07371 R10 4.21651 -0.02352 0.00000 -0.06002 -0.05951 4.15700 R11 2.05725 0.00604 0.00000 0.01453 0.01453 2.07178 R12 2.08218 0.01203 0.00000 0.02844 0.02844 2.11062 R13 2.09167 0.01396 0.00000 0.02857 0.02857 2.12023 R14 2.88835 -0.00250 0.00000 -0.01168 -0.01184 2.87651 R15 2.08027 0.01163 0.00000 0.02584 0.02584 2.10612 R16 2.09946 0.01568 0.00000 0.03009 0.03009 2.12954 R17 2.05479 0.01058 0.00000 0.01257 0.01257 2.06735 R18 2.62688 0.03872 0.00000 0.03293 0.03381 2.66069 R19 2.76365 0.02512 0.00000 0.04727 0.04736 2.81101 R20 2.04962 0.00823 0.00000 0.01216 0.01216 2.06178 R21 2.80586 0.01663 0.00000 0.00776 0.00816 2.81402 R22 2.69499 -0.00112 0.00000 -0.01800 -0.01816 2.67682 R23 2.31775 -0.01672 0.00000 -0.01223 -0.01223 2.30552 R24 2.71468 0.00031 0.00000 -0.03208 -0.03299 2.68169 R25 2.31271 -0.01771 0.00000 -0.00920 -0.00920 2.30351 A1 2.06537 -0.00186 0.00000 -0.00480 -0.00690 2.05847 A2 2.08017 0.00333 0.00000 0.02779 0.02838 2.10854 A3 2.13356 -0.00137 0.00000 -0.01921 -0.01855 2.11501 A4 2.05935 -0.00094 0.00000 0.02439 0.02378 2.08314 A5 2.06989 0.00268 0.00000 0.02127 0.01978 2.08966 A6 1.65109 -0.00234 0.00000 -0.03723 -0.03800 1.61309 A7 2.04363 0.00038 0.00000 -0.00708 -0.00841 2.03521 A8 1.65208 0.00473 0.00000 0.01007 0.01059 1.66267 A9 1.84876 -0.00671 0.00000 -0.04881 -0.04814 1.80062 A10 2.00735 0.00072 0.00000 0.02337 0.02321 2.03056 A11 2.10295 0.00243 0.00000 0.01242 0.00936 2.11231 A12 1.62925 -0.00303 0.00000 -0.03293 -0.03329 1.59596 A13 2.01172 -0.00127 0.00000 0.01057 0.01023 2.02195 A14 1.73152 0.00572 0.00000 0.02318 0.02336 1.75487 A15 1.88240 -0.00537 0.00000 -0.06436 -0.06401 1.81839 A16 2.03517 0.00512 0.00000 0.02690 0.02592 2.06109 A17 2.12242 -0.00241 0.00000 -0.02082 -0.02275 2.09967 A18 2.11776 -0.00194 0.00000 0.00617 0.00429 2.12205 A19 1.95489 -0.00307 0.00000 -0.01503 -0.01532 1.93957 A20 1.85419 0.00368 0.00000 0.01695 0.01684 1.87102 A21 1.92296 0.00440 0.00000 0.02724 0.02737 1.95033 A22 1.89109 -0.00091 0.00000 -0.01539 -0.01526 1.87583 A23 1.96197 -0.00217 0.00000 -0.01830 -0.01784 1.94413 A24 1.87337 -0.00167 0.00000 0.00657 0.00542 1.87879 A25 2.01530 -0.00457 0.00000 -0.02910 -0.02971 1.98559 A26 2.00570 -0.00221 0.00000 -0.02213 -0.02179 1.98391 A27 1.71587 0.00934 0.00000 0.06392 0.06395 1.77981 A28 1.91799 0.00342 0.00000 0.01523 0.01450 1.93249 A29 1.89808 -0.00364 0.00000 -0.01005 -0.00936 1.88872 A30 1.89494 -0.00209 0.00000 -0.01317 -0.01296 1.88198 A31 1.86927 -0.00861 0.00000 -0.12737 -0.12791 1.74135 A32 1.81819 0.00199 0.00000 0.04458 0.04466 1.86285 A33 1.81252 0.00893 0.00000 0.02172 0.02243 1.83495 A34 2.00467 0.00808 0.00000 0.07383 0.07579 2.08045 A35 2.04447 0.00293 0.00000 0.02195 0.02124 2.06571 A36 1.89046 -0.01289 0.00000 -0.03949 -0.04114 1.84933 A37 1.90382 -0.00532 0.00000 -0.04324 -0.04419 1.85962 A38 1.78785 -0.00571 0.00000 -0.07101 -0.06948 1.71837 A39 1.73326 0.00486 0.00000 0.00595 0.00696 1.74022 A40 2.05999 0.00511 0.00000 0.05710 0.05484 2.11483 A41 1.81956 0.00059 0.00000 0.03682 0.03591 1.85546 A42 2.12260 -0.00083 0.00000 -0.00960 -0.01325 2.10936 A43 1.88123 0.00281 0.00000 -0.00030 -0.00212 1.87910 A44 2.32717 0.00752 0.00000 0.03227 0.03286 2.36003 A45 2.07444 -0.01016 0.00000 -0.03103 -0.03042 2.04402 A46 1.80183 0.00791 0.00000 0.05022 0.04829 1.85012 A47 2.39584 0.00368 0.00000 -0.00585 -0.00584 2.39000 A48 2.08550 -0.01157 0.00000 -0.04417 -0.04397 2.04154 A49 1.80064 0.00999 0.00000 0.03531 0.03373 1.83437 D1 -0.82320 0.00702 0.00000 0.10761 0.10698 -0.71622 D2 2.81930 0.00246 0.00000 0.02845 0.02640 2.84570 D3 0.88303 0.01100 0.00000 0.10248 0.10106 0.98409 D4 2.22357 0.00803 0.00000 0.15023 0.15060 2.37417 D5 -0.41712 0.00347 0.00000 0.07107 0.07003 -0.34709 D6 -2.35339 0.01201 0.00000 0.14510 0.14468 -2.20870 D7 0.45639 -0.00618 0.00000 -0.09275 -0.09331 0.36307 D8 -2.81776 0.00015 0.00000 0.01087 0.00992 -2.80784 D9 -2.58731 -0.00749 0.00000 -0.13947 -0.13980 -2.72712 D10 0.42172 -0.00116 0.00000 -0.03584 -0.03657 0.38515 D11 2.50124 -0.00319 0.00000 -0.05393 -0.05441 2.44683 D12 -1.72027 -0.00371 0.00000 -0.07033 -0.07102 -1.79129 D13 0.30353 -0.00143 0.00000 -0.03956 -0.04023 0.26330 D14 -1.13373 0.00197 0.00000 0.03201 0.03145 -1.10228 D15 0.92794 0.00145 0.00000 0.01560 0.01484 0.94278 D16 2.95174 0.00373 0.00000 0.04638 0.04563 2.99737 D17 0.79560 -0.00296 0.00000 -0.02065 -0.02027 0.77533 D18 2.85728 -0.00348 0.00000 -0.03705 -0.03688 2.82040 D19 -1.40211 -0.00120 0.00000 -0.00628 -0.00609 -1.40820 D20 -1.24696 0.00181 0.00000 0.00103 0.00081 -1.24615 D21 0.94928 0.00171 0.00000 0.00423 0.00649 0.95578 D22 3.13897 0.00065 0.00000 -0.02933 -0.02824 3.11073 D23 0.82333 0.00118 0.00000 0.02201 0.02102 0.84436 D24 3.01958 0.00108 0.00000 0.02520 0.02671 3.04629 D25 -1.07392 0.00002 0.00000 -0.00835 -0.00802 -1.08194 D26 2.91588 0.00164 0.00000 0.00562 0.00392 2.91980 D27 -1.17106 0.00154 0.00000 0.00881 0.00961 -1.16145 D28 1.01863 0.00048 0.00000 -0.02474 -0.02513 0.99350 D29 0.35669 0.00522 0.00000 0.04353 0.04385 0.40054 D30 -2.65272 -0.00104 0.00000 -0.05760 -0.05861 -2.71133 D31 2.89108 0.00792 0.00000 0.12547 0.12658 3.01766 D32 -0.11834 0.00166 0.00000 0.02435 0.02412 -0.09421 D33 -1.41975 0.00021 0.00000 0.03012 0.03099 -1.38876 D34 1.85402 -0.00605 0.00000 -0.07101 -0.07147 1.78255 D35 -0.83841 0.00101 0.00000 0.02344 0.02368 -0.81473 D36 -3.09961 0.00268 0.00000 0.05190 0.05147 -3.04814 D37 1.17626 0.00053 0.00000 0.03849 0.03826 1.21452 D38 2.87798 -0.00282 0.00000 -0.05447 -0.05408 2.82390 D39 0.61678 -0.00115 0.00000 -0.02601 -0.02630 0.59049 D40 -1.39053 -0.00330 0.00000 -0.03941 -0.03950 -1.43004 D41 0.87380 0.00058 0.00000 0.00315 0.00330 0.87711 D42 -1.38739 0.00226 0.00000 0.03162 0.03109 -1.35630 D43 2.88847 0.00011 0.00000 0.01821 0.01788 2.90636 D44 -1.37704 -0.00275 0.00000 -0.01468 -0.01400 -1.39104 D45 0.75394 0.00339 0.00000 0.03135 0.03077 0.78471 D46 2.73199 -0.00661 0.00000 0.01309 0.01194 2.74394 D47 2.88135 -0.00368 0.00000 -0.03506 -0.03371 2.84764 D48 -1.27085 0.00247 0.00000 0.01098 0.01106 -1.25979 D49 0.70720 -0.00754 0.00000 -0.00728 -0.00777 0.69943 D50 0.77950 -0.00292 0.00000 -0.03344 -0.03148 0.74802 D51 2.91049 0.00322 0.00000 0.01259 0.01329 2.92378 D52 -1.39464 -0.00678 0.00000 -0.00567 -0.00554 -1.40018 D53 0.47822 -0.00144 0.00000 -0.01565 -0.01627 0.46195 D54 2.78139 -0.00550 0.00000 -0.05936 -0.05985 2.72154 D55 -1.42973 -0.00821 0.00000 -0.07245 -0.07281 -1.50254 D56 -1.71548 0.00082 0.00000 -0.00321 -0.00357 -1.71906 D57 0.58769 -0.00324 0.00000 -0.04692 -0.04715 0.54053 D58 2.65976 -0.00596 0.00000 -0.06001 -0.06011 2.59965 D59 2.48994 0.00429 0.00000 0.02221 0.02192 2.51187 D60 -1.49007 0.00023 0.00000 -0.02150 -0.02166 -1.51172 D61 0.58200 -0.00249 0.00000 -0.03460 -0.03461 0.54739 D62 0.33010 -0.00433 0.00000 -0.03783 -0.03752 0.29258 D63 -1.69885 0.00387 0.00000 0.05088 0.05342 -1.64543 D64 2.16854 -0.00055 0.00000 -0.03091 -0.03154 2.13700 D65 2.36909 -0.00935 0.00000 -0.12587 -0.12555 2.24354 D66 0.34014 -0.00115 0.00000 -0.03716 -0.03462 0.30552 D67 -2.07566 -0.00557 0.00000 -0.11895 -0.11957 -2.19522 D68 -1.59152 -0.01022 0.00000 -0.06666 -0.06521 -1.65674 D69 2.66271 -0.00202 0.00000 0.02205 0.02572 2.68844 D70 0.24692 -0.00644 0.00000 -0.05973 -0.05923 0.18769 D71 -2.48398 0.01106 0.00000 0.06351 0.06388 -2.42010 D72 0.66157 0.00073 0.00000 -0.00398 -0.00448 0.65710 D73 1.74284 0.01387 0.00000 0.19536 0.19638 1.93921 D74 -1.39479 0.00355 0.00000 0.12787 0.12802 -1.26678 D75 -0.55852 0.01228 0.00000 0.10794 0.10721 -0.45131 D76 2.58703 0.00195 0.00000 0.04045 0.03885 2.62588 D77 2.12091 -0.00789 0.00000 -0.05509 -0.05422 2.06669 D78 -1.05015 -0.00082 0.00000 -0.01553 -0.01602 -1.06617 D79 0.15662 -0.00404 0.00000 -0.02129 -0.01951 0.13711 D80 -3.01444 0.00303 0.00000 0.01827 0.01868 -2.99576 D81 -2.22625 -0.01182 0.00000 -0.14308 -0.13984 -2.36609 D82 0.88588 -0.00475 0.00000 -0.10353 -0.10165 0.78423 D83 -0.49667 0.00731 0.00000 0.07865 0.07830 -0.41837 D84 2.66939 0.00112 0.00000 0.04464 0.04692 2.71631 D85 0.62932 -0.00695 0.00000 -0.09464 -0.09693 0.53240 D86 -2.51536 0.00113 0.00000 -0.04197 -0.04451 -2.55987 Item Value Threshold Converged? Maximum Force 0.038724 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.359858 0.001800 NO RMS Displacement 0.057897 0.001200 NO Predicted change in Energy=-3.063940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695042 -2.334554 0.626203 2 6 0 0.386112 -1.896256 -0.657881 3 6 0 -0.812813 -0.686421 1.500653 4 6 0 0.247387 -1.560627 1.712467 5 1 0 1.228547 -3.280098 0.784068 6 1 0 0.710586 -1.672903 2.699788 7 6 0 -0.969330 -1.341191 -0.934154 8 1 0 -0.911681 -0.459032 -1.616739 9 1 0 -1.553167 -2.139542 -1.463878 10 6 0 -1.712243 -1.001660 0.350305 11 1 0 -2.488533 -0.224178 0.163157 12 1 0 -2.235737 -1.932149 0.710946 13 1 0 -1.275889 -0.146049 2.335974 14 1 0 0.938015 -2.299135 -1.518880 15 6 0 0.522148 0.795951 0.573544 16 1 0 0.957052 1.242215 1.472730 17 6 0 1.355762 0.090821 -0.315428 18 1 0 2.340608 -0.262434 -0.006121 19 6 0 1.151014 0.704599 -1.656632 20 6 0 -0.362495 1.637697 -0.275924 21 8 0 0.350019 1.859906 -1.482887 22 8 0 -1.489492 2.096996 -0.206650 23 8 0 1.498112 0.434636 -2.794661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391551 0.000000 3 C 2.398881 2.749616 0.000000 4 C 1.406886 2.398008 1.390368 0.000000 5 H 1.097088 2.168855 3.377544 2.186592 0.000000 6 H 2.176644 3.380697 2.175274 1.096340 2.553692 7 C 2.488296 1.490519 2.526164 2.921156 3.397397 8 H 3.336155 2.160853 3.127237 3.693313 4.278184 9 H 3.075860 2.114148 3.383508 3.696796 3.753940 10 C 2.765457 2.493960 1.493871 2.451138 3.745354 11 H 3.847500 3.425425 2.193309 3.416389 4.851893 12 H 2.959490 2.957883 2.049436 2.703142 3.718007 13 H 3.405501 3.845600 1.097362 2.170290 4.301497 14 H 2.159091 1.099195 3.844974 3.385848 2.519973 15 C 3.135718 2.963595 2.199791 2.631748 4.142161 16 H 3.684907 3.836076 2.617793 2.901210 4.582498 17 C 2.684337 2.237402 2.933423 2.840446 3.547981 18 H 2.720552 2.629491 3.520539 3.003402 3.311703 19 C 3.828276 2.889122 3.969887 4.159161 4.673419 20 C 4.208444 3.632510 2.959821 3.815092 5.276335 21 O 4.707526 3.845867 4.091146 4.681972 5.685995 22 O 5.010436 4.434812 3.334694 4.480843 6.105931 23 O 4.473885 3.351929 5.004685 5.085233 5.165193 6 7 8 9 10 6 H 0.000000 7 C 4.017173 0.000000 8 H 4.768400 1.116893 0.000000 9 H 4.762189 1.121979 1.805265 0.000000 10 C 3.441038 1.522181 2.191941 2.147403 0.000000 11 H 4.332167 2.181694 2.389487 2.681561 1.114508 12 H 3.564200 2.158558 3.056356 2.288836 1.126906 13 H 2.531743 3.495151 3.981776 4.299973 2.205756 14 H 4.270954 2.213036 2.610926 2.496895 3.493017 15 C 3.263689 3.010820 2.903134 4.132208 2.876412 16 H 3.172433 4.022192 3.991394 5.134311 3.663326 17 C 3.552253 2.799916 2.671525 3.841265 3.324059 18 H 3.459528 3.602868 3.634574 4.561806 4.135106 19 C 4.982458 3.033660 2.368615 3.929235 3.890676 20 C 4.578912 3.110513 2.548660 4.134788 3.029883 21 O 5.486850 3.505540 2.643346 4.429228 3.975183 22 O 5.244031 3.552599 2.975818 4.419607 3.156182 23 O 5.937246 3.564172 2.827233 4.208049 4.718065 11 12 13 14 15 11 H 0.000000 12 H 1.811393 0.000000 13 H 2.489527 2.598496 0.000000 14 H 4.344644 3.896089 4.939337 0.000000 15 C 3.205196 3.881668 2.688208 3.759088 0.000000 16 H 3.967033 4.566269 2.767398 4.635867 1.093997 17 C 3.886756 4.247907 3.743211 2.708265 1.407975 18 H 4.832259 4.923928 4.310221 2.898941 2.182427 19 C 4.173794 4.901831 4.749143 3.014426 2.318944 20 C 2.859967 4.150512 3.292119 4.328385 1.487523 21 O 3.887190 5.087113 4.609895 4.200555 2.321753 22 O 2.553955 4.199151 3.397324 5.190444 2.519546 23 O 5.007601 5.642037 5.861373 3.068359 3.525317 16 17 18 19 20 16 H 0.000000 17 C 2.163837 0.000000 18 H 2.522934 1.091047 0.000000 19 C 3.181125 1.489118 2.252659 0.000000 20 C 2.226073 2.312314 3.315126 2.251163 0.000000 21 O 3.079887 2.346091 3.263068 1.416514 1.419089 22 O 3.088129 3.483107 4.502975 3.318657 1.218965 23 O 4.376706 2.507004 2.995273 1.220028 3.354587 21 22 23 21 O 0.000000 22 O 2.251398 0.000000 23 O 2.251725 4.288009 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 2.156972 -1.217016 -0.334722 2 6 0 1.099415 -1.402801 0.550417 3 6 0 1.690468 1.136046 -0.324400 4 6 0 2.297428 0.046092 -0.938178 5 1 0 2.885058 -2.017359 -0.516225 6 1 0 2.894310 0.159878 -1.850728 7 6 0 0.755918 -0.320450 1.515910 8 1 0 -0.350592 -0.213015 1.623347 9 1 0 1.163445 -0.625954 2.515623 10 6 0 1.407805 1.001665 1.136317 11 1 0 0.837598 1.859217 1.562460 12 1 0 2.444332 1.022969 1.577992 13 1 0 1.863115 2.157515 -0.686335 14 1 0 0.788143 -2.421515 0.821635 15 6 0 -0.267493 0.589860 -1.165321 16 1 0 -0.151230 0.985396 -2.178664 17 6 0 -0.414196 -0.798460 -0.982464 18 1 0 -0.137790 -1.503794 -1.767631 19 6 0 -1.661670 -0.986561 -0.191326 20 6 0 -1.267372 1.228474 -0.268025 21 8 0 -2.301895 0.273127 -0.092275 22 8 0 -1.370625 2.274931 0.348532 23 8 0 -2.204986 -1.931111 0.357402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686746 0.8495603 0.6709205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6950676422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.006533 0.002453 0.007705 Ang= 1.19 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 9.30D-02 DF= -2.91D-06 DXR= 5.84D-02 DFR= 3.42D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.67D-04 Max=4.42D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.21D-05 Max=6.20D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.23D-05 Max=1.23D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.53D-06 Max=3.79D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.12D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.40D-07 Max=1.96D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.83D-08 Max=4.28D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.02D-09 Max=7.49D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.27D-09 Max=1.05D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.62D-03 DF= -2.47D-09 DXR= 3.63D-03 DFR= 1.32D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.96D-06 Max=4.46D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.60D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.23D-07 Max=1.46D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.70D-08 Max=2.05D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.49D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.34D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.93D-10 Max=2.54D-09 NDo= 1 Linear equations converged to 3.614D-10 3.614D-09 after 6 iterations. SCF Done: E(RAM1) = -0.162425340618E-01 a.u. after 5 cycles Convg = 0.1194D-06 25 Fock formations. S**2 = 0.0000 -V/T = 0.9997 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 -0.003810487 0.004260862 0.005331048 2 6 0.000107940 0.003178113 0.003019237 3 6 0.008285432 0.007785054 -0.007994459 4 6 -0.008272734 -0.016774434 0.000866270 5 1 0.013177681 0.006336240 0.000957306 6 1 0.001425292 0.000560560 0.001065595 7 6 0.000530056 -0.000646490 0.006371937 8 1 -0.001807462 0.002098061 -0.002038222 9 1 -0.001233006 -0.000886642 -0.003448714 10 6 0.001835755 -0.004202417 0.002511133 11 1 0.001167577 0.004935887 0.000453396 12 1 -0.006788156 -0.001435438 -0.003685448 13 1 0.003726244 0.007129534 -0.000471161 14 1 0.000966670 0.001562221 -0.002061762 15 6 -0.002702731 -0.003089246 0.008170978 16 1 -0.011176387 -0.006863911 0.010940913 17 6 0.006817536 0.000143395 -0.006969269 18 1 -0.000122221 -0.009117007 -0.004397520 19 6 0.006800978 -0.001098571 -0.002594459 20 6 0.000309503 0.010396550 0.002275143 21 8 -0.014513275 -0.011864929 -0.011823171 22 8 0.004320973 0.003891833 0.001486660 23 8 0.000954822 0.003700777 0.002034571 ------------------------------------------------------------------- Cartesian Forces: Max 0.016774434 RMS 0.005877423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010913859 RMS 0.003123238 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 --- -0.06542 0.00059 0.00470 0.00680 0.00932 Eigenvalues --- 0.01148 0.01277 0.01337 0.01787 0.02023 Eigenvalues --- 0.02159 0.02524 0.02846 0.03048 0.03129 Eigenvalues --- 0.03564 0.03657 0.03954 0.04011 0.04227 Eigenvalues --- 0.04601 0.04710 0.05057 0.05659 0.06272 Eigenvalues --- 0.06702 0.07093 0.07242 0.08200 0.09043 Eigenvalues --- 0.09157 0.09853 0.10189 0.10423 0.11653 Eigenvalues --- 0.12634 0.14030 0.14753 0.18056 0.20848 Eigenvalues --- 0.25846 0.29660 0.33310 0.33597 0.35915 Eigenvalues --- 0.37830 0.40102 0.40132 0.40290 0.40620 Eigenvalues --- 0.40740 0.41049 0.41374 0.42307 0.43858 Eigenvalues --- 0.46141 0.46430 0.53585 0.57690 0.63543 Eigenvalues --- 0.76369 0.94439 0.96356 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D73 1 -0.63083 -0.52296 0.13676 -0.13008 -0.12363 D13 D4 D35 D30 D29 1 0.12023 -0.11953 -0.11950 0.11902 0.11887 RFO step: Lambda0=8.563480499D-04 Lambda=-2.45052738D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05925975 RMS(Int)= 0.00362724 Iteration 2 RMS(Cart)= 0.00356676 RMS(Int)= 0.00087009 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00086996 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62965 0.00497 0.00000 0.01327 0.01336 2.64301 R2 2.65863 -0.00314 0.00000 -0.00492 -0.00420 2.65443 R3 2.07320 0.00108 0.00000 0.00346 0.00346 2.07665 R4 2.81667 0.00307 0.00000 0.00368 0.00327 2.81994 R5 2.07718 0.00153 0.00000 0.00455 0.00455 2.08173 R6 4.22808 -0.00900 0.00000 -0.03931 -0.03939 4.18869 R7 2.62741 0.00504 0.00000 0.01316 0.01385 2.64126 R8 2.82301 0.00221 0.00000 -0.00218 -0.00211 2.82089 R9 2.07371 0.00158 0.00000 0.00488 0.00488 2.07860 R10 4.15700 -0.01088 0.00000 -0.04201 -0.04209 4.11492 R11 2.07178 0.00150 0.00000 0.00439 0.00439 2.07617 R12 2.11062 0.00281 0.00000 0.01369 0.01369 2.12432 R13 2.12023 0.00290 0.00000 0.00909 0.00909 2.12933 R14 2.87651 -0.00048 0.00000 -0.00273 -0.00322 2.87328 R15 2.10612 0.00255 0.00000 0.01175 0.01175 2.11786 R16 2.12954 0.00316 0.00000 0.00791 0.00791 2.13745 R17 2.06735 0.00175 0.00000 0.00014 0.00014 2.06749 R18 2.66069 0.01091 0.00000 0.00707 0.00698 2.66766 R19 2.81101 0.00692 0.00000 0.01496 0.01471 2.82572 R20 2.06178 0.00159 0.00000 0.00184 0.00184 2.06362 R21 2.81402 0.00334 0.00000 -0.00075 -0.00033 2.81370 R22 2.67682 0.00132 0.00000 -0.00321 -0.00318 2.67364 R23 2.30552 -0.00245 0.00000 0.00217 0.00217 2.30769 R24 2.68169 0.00269 0.00000 0.00123 0.00079 2.68248 R25 2.30351 -0.00244 0.00000 0.00341 0.00341 2.30692 A1 2.05847 -0.00067 0.00000 0.00317 0.00129 2.05976 A2 2.10854 0.00160 0.00000 0.00365 0.00277 2.11132 A3 2.11501 -0.00083 0.00000 -0.00274 -0.00357 2.11143 A4 2.08314 0.00073 0.00000 0.01995 0.01961 2.10275 A5 2.08966 0.00093 0.00000 0.01065 0.00943 2.09909 A6 1.61309 -0.00133 0.00000 -0.03417 -0.03488 1.57821 A7 2.03521 -0.00042 0.00000 -0.00537 -0.00595 2.02927 A8 1.66267 0.00140 0.00000 0.01875 0.01926 1.68193 A9 1.80062 -0.00300 0.00000 -0.04405 -0.04378 1.75684 A10 2.03056 0.00092 0.00000 0.01840 0.01809 2.04865 A11 2.11231 -0.00002 0.00000 0.00064 -0.00060 2.11171 A12 1.59596 -0.00001 0.00000 -0.00513 -0.00569 1.59026 A13 2.02195 0.00024 0.00000 0.01393 0.01296 2.03491 A14 1.75487 0.00124 0.00000 0.01045 0.01077 1.76565 A15 1.81839 -0.00331 0.00000 -0.06759 -0.06724 1.75115 A16 2.06109 0.00095 0.00000 0.00388 0.00211 2.06320 A17 2.09967 -0.00058 0.00000 0.00434 0.00244 2.10210 A18 2.12205 -0.00023 0.00000 -0.00533 -0.00710 2.11495 A19 1.93957 -0.00156 0.00000 -0.01317 -0.01310 1.92647 A20 1.87102 0.00173 0.00000 0.01585 0.01537 1.88639 A21 1.95033 0.00161 0.00000 0.01610 0.01575 1.96608 A22 1.87583 -0.00081 0.00000 -0.01669 -0.01649 1.85934 A23 1.94413 -0.00097 0.00000 -0.02046 -0.02042 1.92370 A24 1.87879 0.00008 0.00000 0.01970 0.01934 1.89813 A25 1.98559 -0.00182 0.00000 -0.01408 -0.01421 1.97139 A26 1.98391 -0.00128 0.00000 -0.02590 -0.02621 1.95770 A27 1.77981 0.00420 0.00000 0.05259 0.05265 1.83246 A28 1.93249 0.00093 0.00000 -0.00258 -0.00343 1.92905 A29 1.88872 -0.00087 0.00000 0.00344 0.00339 1.89211 A30 1.88198 -0.00091 0.00000 -0.00743 -0.00703 1.87495 A31 1.74135 -0.00548 0.00000 -0.12389 -0.12298 1.61837 A32 1.86285 0.00140 0.00000 0.01988 0.01970 1.88254 A33 1.83495 0.00237 0.00000 0.00315 0.00376 1.83871 A34 2.08045 0.00388 0.00000 0.06969 0.06886 2.14931 A35 2.06571 0.00072 0.00000 0.00993 0.00613 2.07185 A36 1.84933 -0.00287 0.00000 0.00487 0.00304 1.85237 A37 1.85962 -0.00207 0.00000 -0.01463 -0.01490 1.84472 A38 1.71837 -0.00322 0.00000 -0.07334 -0.07247 1.64590 A39 1.74022 0.00109 0.00000 -0.00457 -0.00403 1.73619 A40 2.11483 0.00267 0.00000 0.05153 0.04988 2.16471 A41 1.85546 0.00072 0.00000 0.01245 0.01136 1.86682 A42 2.10936 -0.00051 0.00000 -0.00062 -0.00302 2.10634 A43 1.87910 0.00146 0.00000 0.01204 0.01018 1.88928 A44 2.36003 0.00137 0.00000 0.00044 0.00124 2.36127 A45 2.04402 -0.00285 0.00000 -0.01264 -0.01181 2.03222 A46 1.85012 0.00257 0.00000 0.02445 0.02152 1.87164 A47 2.39000 -0.00054 0.00000 -0.02826 -0.02692 2.36308 A48 2.04154 -0.00226 0.00000 0.00272 0.00410 2.04563 A49 1.83437 0.00242 0.00000 0.02831 0.02480 1.85916 D1 -0.71622 0.00394 0.00000 0.08445 0.08483 -0.63140 D2 2.84570 0.00075 0.00000 0.01869 0.01822 2.86392 D3 0.98409 0.00487 0.00000 0.08880 0.08876 1.07285 D4 2.37417 0.00613 0.00000 0.17438 0.17510 2.54926 D5 -0.34709 0.00293 0.00000 0.10862 0.10849 -0.23860 D6 -2.20870 0.00706 0.00000 0.17873 0.17903 -2.02968 D7 0.36307 -0.00523 0.00000 -0.11007 -0.10982 0.25326 D8 -2.80784 0.00000 0.00000 0.00019 0.00084 -2.80700 D9 -2.72712 -0.00750 0.00000 -0.20055 -0.20029 -2.92741 D10 0.38515 -0.00228 0.00000 -0.09028 -0.08963 0.29552 D11 2.44683 -0.00203 0.00000 -0.03524 -0.03541 2.41143 D12 -1.79129 -0.00283 0.00000 -0.05311 -0.05339 -1.84468 D13 0.26330 -0.00078 0.00000 -0.01049 -0.01044 0.25286 D14 -1.10228 0.00138 0.00000 0.03205 0.03197 -1.07031 D15 0.94278 0.00058 0.00000 0.01418 0.01399 0.95677 D16 2.99737 0.00263 0.00000 0.05681 0.05694 3.05431 D17 0.77533 -0.00140 0.00000 -0.00946 -0.00910 0.76623 D18 2.82040 -0.00220 0.00000 -0.02733 -0.02709 2.79331 D19 -1.40820 -0.00015 0.00000 0.01530 0.01586 -1.39234 D20 -1.24615 0.00015 0.00000 -0.00818 -0.00765 -1.25381 D21 0.95578 0.00077 0.00000 0.00858 0.00980 0.96558 D22 3.11073 -0.00043 0.00000 -0.01565 -0.01412 3.09661 D23 0.84436 0.00086 0.00000 0.00940 0.00922 0.85358 D24 3.04629 0.00148 0.00000 0.02617 0.02668 3.07296 D25 -1.08194 0.00028 0.00000 0.00193 0.00275 -1.07919 D26 2.91980 0.00016 0.00000 -0.00062 -0.00144 2.91837 D27 -1.16145 0.00078 0.00000 0.01615 0.01602 -1.14543 D28 0.99350 -0.00043 0.00000 -0.00809 -0.00790 0.98560 D29 0.40054 0.00359 0.00000 0.06821 0.06855 0.46909 D30 -2.71133 -0.00170 0.00000 -0.04372 -0.04313 -2.75446 D31 3.01766 0.00601 0.00000 0.13995 0.14001 -3.12552 D32 -0.09421 0.00072 0.00000 0.02802 0.02832 -0.06589 D33 -1.38876 0.00207 0.00000 0.05660 0.05686 -1.33190 D34 1.78255 -0.00322 0.00000 -0.05533 -0.05482 1.72773 D35 -0.81473 -0.00018 0.00000 0.00686 0.00706 -0.80767 D36 -3.04814 0.00129 0.00000 0.04651 0.04636 -3.00178 D37 1.21452 0.00047 0.00000 0.03587 0.03615 1.25067 D38 2.82390 -0.00238 0.00000 -0.05696 -0.05699 2.76691 D39 0.59049 -0.00090 0.00000 -0.01731 -0.01769 0.57280 D40 -1.43004 -0.00173 0.00000 -0.02795 -0.02790 -1.45794 D41 0.87711 0.00069 0.00000 0.01101 0.01090 0.88800 D42 -1.35630 0.00216 0.00000 0.05065 0.05020 -1.30611 D43 2.90636 0.00133 0.00000 0.04001 0.03999 2.94634 D44 -1.39104 -0.00066 0.00000 0.00009 -0.00009 -1.39113 D45 0.78471 0.00164 0.00000 0.02671 0.02659 0.81130 D46 2.74394 0.00003 0.00000 0.04181 0.04010 2.78404 D47 2.84764 -0.00175 0.00000 -0.01892 -0.01870 2.82894 D48 -1.25979 0.00054 0.00000 0.00770 0.00797 -1.25182 D49 0.69943 -0.00107 0.00000 0.02280 0.02148 0.72092 D50 0.74802 -0.00131 0.00000 -0.01379 -0.01322 0.73480 D51 2.92378 0.00098 0.00000 0.01283 0.01346 2.93724 D52 -1.40018 -0.00063 0.00000 0.02793 0.02697 -1.37321 D53 0.46195 -0.00133 0.00000 -0.03419 -0.03440 0.42755 D54 2.72154 -0.00383 0.00000 -0.08437 -0.08456 2.63698 D55 -1.50254 -0.00492 0.00000 -0.09279 -0.09301 -1.59555 D56 -1.71906 0.00025 0.00000 -0.01348 -0.01350 -1.73255 D57 0.54053 -0.00225 0.00000 -0.06366 -0.06366 0.47688 D58 2.59965 -0.00335 0.00000 -0.07208 -0.07211 2.52754 D59 2.51187 0.00173 0.00000 0.00630 0.00644 2.51831 D60 -1.51172 -0.00077 0.00000 -0.04387 -0.04372 -1.55544 D61 0.54739 -0.00186 0.00000 -0.05229 -0.05217 0.49522 D62 0.29258 -0.00146 0.00000 -0.02001 -0.02000 0.27258 D63 -1.64543 0.00281 0.00000 0.05751 0.05949 -1.58595 D64 2.13700 -0.00078 0.00000 -0.02590 -0.02595 2.11106 D65 2.24354 -0.00529 0.00000 -0.12481 -0.12664 2.11690 D66 0.30552 -0.00102 0.00000 -0.04728 -0.04715 0.25837 D67 -2.19522 -0.00460 0.00000 -0.13070 -0.13259 -2.32781 D68 -1.65674 -0.00348 0.00000 -0.03419 -0.03425 -1.69098 D69 2.68844 0.00079 0.00000 0.04334 0.04524 2.73368 D70 0.18769 -0.00279 0.00000 -0.04007 -0.04019 0.14749 D71 -2.42010 0.00508 0.00000 0.08596 0.08654 -2.33356 D72 0.65710 0.00013 0.00000 0.06379 0.06427 0.72136 D73 1.93921 0.00991 0.00000 0.23217 0.23154 2.17076 D74 -1.26678 0.00496 0.00000 0.21000 0.20927 -1.05750 D75 -0.45131 0.00647 0.00000 0.11156 0.11157 -0.33975 D76 2.62588 0.00152 0.00000 0.08939 0.08930 2.71518 D77 2.06669 -0.00362 0.00000 -0.05849 -0.05891 2.00778 D78 -1.06617 -0.00034 0.00000 -0.03381 -0.03426 -1.10043 D79 0.13711 -0.00200 0.00000 -0.04459 -0.04452 0.09258 D80 -2.99576 0.00128 0.00000 -0.01990 -0.01988 -3.01564 D81 -2.36609 -0.00699 0.00000 -0.15098 -0.14990 -2.51599 D82 0.78423 -0.00371 0.00000 -0.12629 -0.12525 0.65898 D83 -0.41837 0.00538 0.00000 0.11169 0.11228 -0.30609 D84 2.71631 0.00280 0.00000 0.09220 0.09297 2.80928 D85 0.53240 -0.00641 0.00000 -0.13483 -0.13570 0.39669 D86 -2.55987 -0.00265 0.00000 -0.11630 -0.11663 -2.67650 Item Value Threshold Converged? Maximum Force 0.010914 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.373126 0.001800 NO RMS Displacement 0.059840 0.001200 NO Predicted change in Energy=-1.859526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739083 -2.303969 0.635512 2 6 0 0.383885 -1.897692 -0.654801 3 6 0 -0.829232 -0.691313 1.485591 4 6 0 0.229783 -1.572525 1.721184 5 1 0 1.425996 -3.146983 0.793932 6 1 0 0.706290 -1.637911 2.708971 7 6 0 -0.981104 -1.361480 -0.930637 8 1 0 -0.921288 -0.472268 -1.615776 9 1 0 -1.562841 -2.153015 -1.482642 10 6 0 -1.734552 -0.997079 0.338763 11 1 0 -2.460640 -0.166794 0.140150 12 1 0 -2.332648 -1.898053 0.670268 13 1 0 -1.253175 -0.084862 2.299452 14 1 0 0.950529 -2.260695 -1.526966 15 6 0 0.521642 0.757692 0.581645 16 1 0 0.865123 1.122420 1.554262 17 6 0 1.356788 0.065963 -0.322151 18 1 0 2.323085 -0.365857 -0.053249 19 6 0 1.143855 0.675467 -1.663838 20 6 0 -0.348246 1.643834 -0.251411 21 8 0 0.286010 1.790389 -1.512854 22 8 0 -1.443997 2.164105 -0.113853 23 8 0 1.504677 0.417217 -2.801551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398619 0.000000 3 C 2.404767 2.740124 0.000000 4 C 1.404664 2.403078 1.397695 0.000000 5 H 1.098918 2.178429 3.405109 2.183951 0.000000 6 H 2.178059 3.389158 2.179572 1.098661 2.542175 7 C 2.510010 1.492247 2.512040 2.922831 3.457787 8 H 3.343690 2.158421 3.110455 3.697409 4.297737 9 H 3.131808 2.130787 3.388977 3.716850 3.886376 10 C 2.813342 2.507199 1.492753 2.469987 3.849459 11 H 3.879579 3.423343 2.178721 3.422591 4.941144 12 H 3.098630 3.022476 2.093140 2.788628 3.962642 13 H 3.415000 3.833265 1.099945 2.178692 4.338333 14 H 2.173222 1.101603 3.834842 3.397577 2.529456 15 C 3.069845 2.932377 2.177520 2.610295 4.013653 16 H 3.549666 3.772615 2.482978 2.773851 4.372698 17 C 2.629687 2.216559 2.935997 2.851316 3.401978 18 H 2.596100 2.543399 3.522933 2.997762 3.042557 19 C 3.785220 2.866506 3.959806 4.165017 4.553171 20 C 4.189758 3.638839 2.949819 3.817095 5.214654 21 O 4.645915 3.787846 4.048862 4.665978 5.567628 22 O 5.029023 4.486866 3.330100 4.486792 6.104801 23 O 4.450212 3.350151 5.005552 5.102897 5.063320 6 7 8 9 10 6 H 0.000000 7 C 4.021250 0.000000 8 H 4.765624 1.124140 0.000000 9 H 4.794154 1.126791 1.803948 0.000000 10 C 3.462118 1.520476 2.181065 2.164068 0.000000 11 H 4.335028 2.182404 2.355036 2.717458 1.120725 12 H 3.668668 2.162748 3.041512 2.300572 1.131092 13 H 2.533608 3.483855 3.948321 4.321734 2.215437 14 H 4.288435 2.212556 2.590378 2.516067 3.505329 15 C 3.209131 3.006015 2.902328 4.132622 2.868557 16 H 2.996332 3.969009 3.972837 5.083923 3.567635 17 C 3.537518 2.805991 2.674470 3.846406 3.335153 18 H 3.444127 3.560721 3.602606 4.509715 4.125110 19 C 4.966350 3.033510 2.363138 3.919100 3.884977 20 C 4.543760 3.145436 2.582200 4.172198 3.040488 21 O 5.454693 3.446568 2.566667 4.355411 3.909109 22 O 5.200710 3.648445 3.078873 4.530478 3.206612 23 O 5.935219 3.583739 2.842983 4.213701 4.728044 11 12 13 14 15 11 H 0.000000 12 H 1.815121 0.000000 13 H 2.475332 2.665926 0.000000 14 H 4.335871 3.967191 4.922604 0.000000 15 C 3.153347 3.899718 2.609738 3.706864 0.000000 16 H 3.836989 4.486695 2.549514 4.576759 1.094070 17 C 3.852357 4.295834 3.702358 2.651407 1.411667 18 H 4.791770 4.954488 4.289965 2.765170 2.215999 19 C 4.117786 4.914990 4.693775 2.945701 2.331545 20 C 2.809609 4.163209 3.211571 4.308040 1.495305 21 O 3.755938 5.022748 4.518776 4.105249 2.347107 22 O 2.555615 4.231509 3.304285 5.225849 2.515045 23 O 4.971761 5.669132 5.820486 3.017094 3.539533 16 17 18 19 20 16 H 0.000000 17 C 2.208792 0.000000 18 H 2.631485 1.092020 0.000000 19 C 3.260924 1.488946 2.251429 0.000000 20 C 2.237095 2.324183 3.348752 2.271355 0.000000 21 O 3.191983 2.353292 3.305982 1.414831 1.419506 22 O 3.033109 3.505708 4.538203 3.363849 1.220768 23 O 4.458637 2.508520 2.972567 1.221178 3.382474 21 22 23 21 O 0.000000 22 O 2.256057 0.000000 23 O 2.243099 4.355459 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 2.120598 -1.230545 -0.376413 2 6 0 1.083877 -1.411366 0.544807 3 6 0 1.687276 1.132682 -0.274953 4 6 0 2.315222 0.055556 -0.906645 5 1 0 2.740213 -2.077019 -0.703796 6 1 0 2.882309 0.193971 -1.837403 7 6 0 0.752948 -0.341867 1.531447 8 1 0 -0.361394 -0.229698 1.628151 9 1 0 1.131162 -0.668518 2.541353 10 6 0 1.387202 0.994780 1.180812 11 1 0 0.759985 1.840265 1.565233 12 1 0 2.393047 1.058511 1.694214 13 1 0 1.796171 2.157132 -0.660342 14 1 0 0.725794 -2.424860 0.785924 15 6 0 -0.228558 0.586283 -1.153941 16 1 0 0.022663 1.044421 -2.115184 17 6 0 -0.402280 -0.804254 -0.983554 18 1 0 -0.082780 -1.553661 -1.710751 19 6 0 -1.652918 -0.992693 -0.197836 20 6 0 -1.260443 1.242456 -0.293368 21 8 0 -2.261168 0.272695 -0.022982 22 8 0 -1.375642 2.329707 0.249670 23 8 0 -2.216279 -1.943243 0.322120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490204 0.8597744 0.6709844 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7172517874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001436 0.004113 0.001827 Ang= -0.54 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.14D-01 DF= -4.46D-06 DXR= 7.55D-02 DFR= 5.73D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.89D-04 Max=2.03D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.25D-05 Max=2.82D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.31D-06 Max=6.04D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.05D-06 Max=2.37D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.38D-07 Max=5.84D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-07 Max=1.59D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-08 Max=2.87D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.84D-09 Max=8.34D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.24D-09 Max=1.03D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 1.17D-04 DF= -1.13D-12 DXR= 1.17D-04 DFR= 1.38D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.59D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-07 Max=1.82D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.92D-08 Max=4.96D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.79D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-09 Max=1.17D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.24D-10 Max=1.93D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=5.25D-11 Max=5.82D-10 NDo= 1 Linear equations converged to 1.250D-10 1.250D-09 after 6 iterations. SCF Done: E(RAM1) = -0.342760795243E-01 a.u. after 5 cycles Convg = 0.2046D-07 26 Fock formations. S**2 = 0.0000 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006699052 0.003417600 -0.001487902 2 6 0.001149686 0.001710431 0.008315245 3 6 0.009722398 0.000497120 -0.004234712 4 6 -0.008283641 -0.007101397 -0.002636252 5 1 0.006657602 0.005989006 -0.000134542 6 1 -0.000621490 -0.000925035 -0.000039672 7 6 0.000828296 -0.001158549 0.001052221 8 1 -0.001338096 -0.000974756 -0.000565032 9 1 0.000844846 0.000602139 0.000230101 10 6 -0.000013559 -0.003750793 0.002753146 11 1 0.002193920 0.001625171 0.000404487 12 1 -0.001966271 0.002307231 -0.001985851 13 1 0.001938915 0.002489910 -0.001099553 14 1 -0.000253545 0.000421340 0.000067745 15 6 -0.000707872 0.001661317 0.000088836 16 1 -0.005851381 -0.004996270 0.004157957 17 6 0.002776794 0.003313033 -0.003222085 18 1 -0.000908926 -0.003478954 -0.002210761 19 6 0.001387114 -0.000090052 -0.000155084 20 6 0.002810099 0.001028524 0.000116301 21 8 -0.012387510 -0.008724592 -0.002367203 22 8 0.007534948 0.003076445 -0.000693002 23 8 0.001186726 0.003061133 0.003645612 ------------------------------------------------------------------- Cartesian Forces: Max 0.012387510 RMS 0.003762877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530268 RMS 0.001807406 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 --- -0.06449 0.00086 0.00420 0.00685 0.00876 Eigenvalues --- 0.01155 0.01274 0.01375 0.01798 0.02112 Eigenvalues --- 0.02153 0.02495 0.02838 0.02995 0.03170 Eigenvalues --- 0.03531 0.03634 0.03925 0.04010 0.04181 Eigenvalues --- 0.04575 0.04686 0.05020 0.05568 0.06273 Eigenvalues --- 0.06677 0.07040 0.07242 0.08186 0.08826 Eigenvalues --- 0.09108 0.09756 0.10000 0.10285 0.11545 Eigenvalues --- 0.12484 0.13934 0.14694 0.17897 0.20781 Eigenvalues --- 0.25769 0.29591 0.33023 0.33514 0.35912 Eigenvalues --- 0.37791 0.40101 0.40131 0.40286 0.40607 Eigenvalues --- 0.40730 0.41048 0.41371 0.42284 0.43854 Eigenvalues --- 0.45976 0.46383 0.53527 0.57517 0.63438 Eigenvalues --- 0.76236 0.94439 0.96390 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D29 1 -0.63412 -0.52774 0.13498 -0.12698 0.12225 D13 D30 D35 D73 D4 1 0.12174 0.11998 -0.11891 -0.11409 -0.11138 RFO step: Lambda0=1.244464202D-04 Lambda=-1.26440821D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05216074 RMS(Int)= 0.00250251 Iteration 2 RMS(Cart)= 0.00289570 RMS(Int)= 0.00067272 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00067268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64301 -0.00514 0.00000 -0.02535 -0.02501 2.61800 R2 2.65443 -0.00443 0.00000 -0.01102 -0.01052 2.64391 R3 2.07665 -0.00045 0.00000 0.00153 0.00153 2.07818 R4 2.81994 -0.00157 0.00000 -0.00180 -0.00184 2.81810 R5 2.08173 -0.00032 0.00000 0.00166 0.00166 2.08339 R6 4.18869 -0.00373 0.00000 0.00108 0.00094 4.18963 R7 2.64126 -0.00412 0.00000 -0.01558 -0.01541 2.62585 R8 2.82089 -0.00162 0.00000 0.00072 0.00073 2.82162 R9 2.07860 -0.00019 0.00000 0.00262 0.00262 2.08121 R10 4.11492 -0.00482 0.00000 -0.04828 -0.04838 4.06653 R11 2.07617 -0.00025 0.00000 0.00104 0.00104 2.07721 R12 2.12432 -0.00050 0.00000 0.00223 0.00223 2.12654 R13 2.12933 -0.00097 0.00000 -0.00198 -0.00198 2.12735 R14 2.87328 -0.00176 0.00000 0.00044 0.00029 2.87357 R15 2.11786 -0.00029 0.00000 0.00263 0.00263 2.12049 R16 2.13745 -0.00138 0.00000 -0.00496 -0.00496 2.13250 R17 2.06749 0.00019 0.00000 -0.00030 -0.00030 2.06719 R18 2.66766 -0.00023 0.00000 0.00018 -0.00033 2.66734 R19 2.82572 -0.00106 0.00000 -0.00048 -0.00088 2.82484 R20 2.06362 0.00003 0.00000 -0.00060 -0.00060 2.06302 R21 2.81370 -0.00125 0.00000 -0.00648 -0.00608 2.80762 R22 2.67364 -0.00126 0.00000 -0.00570 -0.00535 2.66830 R23 2.30769 -0.00369 0.00000 -0.00254 -0.00254 2.30515 R24 2.68248 -0.00431 0.00000 -0.03412 -0.03438 2.64810 R25 2.30692 -0.00553 0.00000 -0.00288 -0.00288 2.30403 A1 2.05976 0.00093 0.00000 0.00945 0.00777 2.06753 A2 2.11132 -0.00026 0.00000 -0.00323 -0.00352 2.10780 A3 2.11143 -0.00072 0.00000 -0.00866 -0.00887 2.10256 A4 2.10275 0.00017 0.00000 0.01092 0.01044 2.11319 A5 2.09909 0.00059 0.00000 0.00491 0.00524 2.10433 A6 1.57821 -0.00011 0.00000 0.00123 0.00105 1.57926 A7 2.02927 -0.00052 0.00000 -0.00946 -0.00951 2.01975 A8 1.68193 0.00089 0.00000 0.00808 0.00812 1.69005 A9 1.75684 -0.00143 0.00000 -0.02702 -0.02702 1.72982 A10 2.04865 -0.00023 0.00000 0.00755 0.00691 2.05555 A11 2.11171 0.00042 0.00000 0.00193 0.00288 2.11460 A12 1.59026 0.00079 0.00000 0.03675 0.03640 1.62667 A13 2.03491 -0.00012 0.00000 -0.00486 -0.00523 2.02968 A14 1.76565 0.00073 0.00000 -0.00102 -0.00111 1.76453 A15 1.75115 -0.00163 0.00000 -0.04482 -0.04488 1.70626 A16 2.06320 0.00045 0.00000 -0.00238 -0.00426 2.05894 A17 2.10210 -0.00051 0.00000 -0.00366 -0.00365 2.09846 A18 2.11495 -0.00015 0.00000 0.00131 0.00130 2.11624 A19 1.92647 -0.00044 0.00000 -0.00688 -0.00665 1.91982 A20 1.88639 0.00095 0.00000 0.00848 0.00837 1.89476 A21 1.96608 -0.00029 0.00000 0.00555 0.00508 1.97116 A22 1.85934 -0.00052 0.00000 -0.01014 -0.01013 1.84921 A23 1.92370 0.00001 0.00000 -0.00886 -0.00895 1.91475 A24 1.89813 0.00030 0.00000 0.01166 0.01190 1.91003 A25 1.97139 -0.00084 0.00000 -0.00950 -0.01023 1.96116 A26 1.95770 -0.00045 0.00000 -0.01411 -0.01409 1.94361 A27 1.83246 0.00126 0.00000 0.02623 0.02654 1.85899 A28 1.92905 0.00031 0.00000 -0.00160 -0.00164 1.92741 A29 1.89211 0.00013 0.00000 0.00714 0.00731 1.89942 A30 1.87495 -0.00033 0.00000 -0.00583 -0.00581 1.86914 A31 1.61837 -0.00217 0.00000 -0.06193 -0.06179 1.55658 A32 1.88254 0.00036 0.00000 0.01481 0.01478 1.89733 A33 1.83871 0.00132 0.00000 -0.01079 -0.01019 1.82853 A34 2.14931 0.00116 0.00000 0.03430 0.03429 2.18360 A35 2.07185 0.00063 0.00000 0.00945 0.00879 2.08063 A36 1.85237 -0.00124 0.00000 -0.00213 -0.00361 1.84876 A37 1.84472 -0.00110 0.00000 -0.01513 -0.01558 1.82914 A38 1.64590 -0.00116 0.00000 -0.03471 -0.03446 1.61144 A39 1.73619 0.00055 0.00000 -0.01056 -0.00954 1.72666 A40 2.16471 0.00059 0.00000 0.02620 0.02583 2.19053 A41 1.86682 0.00019 0.00000 0.00705 0.00573 1.87256 A42 2.10634 0.00025 0.00000 0.00153 0.00092 2.10725 A43 1.88928 0.00042 0.00000 0.00764 0.00544 1.89472 A44 2.36127 0.00042 0.00000 -0.00049 0.00061 2.36188 A45 2.03222 -0.00086 0.00000 -0.00708 -0.00597 2.02625 A46 1.87164 0.00241 0.00000 0.03042 0.02709 1.89874 A47 2.36308 0.00148 0.00000 -0.00155 -0.00003 2.36305 A48 2.04563 -0.00399 0.00000 -0.02733 -0.02578 2.01986 A49 1.85916 0.00019 0.00000 0.02057 0.01667 1.87583 D1 -0.63140 0.00138 0.00000 0.04859 0.04908 -0.58232 D2 2.86392 0.00071 0.00000 0.02958 0.02993 2.89385 D3 1.07285 0.00236 0.00000 0.05967 0.06014 1.13299 D4 2.54926 0.00299 0.00000 0.11962 0.11988 2.66915 D5 -0.23860 0.00232 0.00000 0.10061 0.10073 -0.13787 D6 -2.02968 0.00398 0.00000 0.13070 0.13095 -1.89873 D7 0.25326 -0.00311 0.00000 -0.10985 -0.10979 0.14346 D8 -2.80700 -0.00031 0.00000 -0.04469 -0.04497 -2.85197 D9 -2.92741 -0.00471 0.00000 -0.18076 -0.18026 -3.10766 D10 0.29552 -0.00191 0.00000 -0.11559 -0.11543 0.18009 D11 2.41143 -0.00015 0.00000 0.02236 0.02239 2.43382 D12 -1.84468 -0.00046 0.00000 0.01132 0.01139 -1.83329 D13 0.25286 0.00037 0.00000 0.03503 0.03534 0.28821 D14 -1.07031 0.00071 0.00000 0.04325 0.04331 -1.02700 D15 0.95677 0.00040 0.00000 0.03222 0.03231 0.98908 D16 3.05431 0.00123 0.00000 0.05593 0.05626 3.11057 D17 0.76623 -0.00058 0.00000 0.01438 0.01453 0.78076 D18 2.79331 -0.00089 0.00000 0.00334 0.00353 2.79684 D19 -1.39234 -0.00006 0.00000 0.02705 0.02749 -1.36485 D20 -1.25381 0.00097 0.00000 0.02250 0.02265 -1.23115 D21 0.96558 0.00079 0.00000 0.03201 0.03265 0.99823 D22 3.09661 0.00088 0.00000 0.02306 0.02417 3.12078 D23 0.85358 0.00119 0.00000 0.03429 0.03399 0.88756 D24 3.07296 0.00101 0.00000 0.04380 0.04398 3.11695 D25 -1.07919 0.00110 0.00000 0.03485 0.03550 -1.04369 D26 2.91837 0.00056 0.00000 0.02047 0.02017 2.93853 D27 -1.14543 0.00039 0.00000 0.02998 0.03017 -1.11527 D28 0.98560 0.00047 0.00000 0.02103 0.02168 1.00728 D29 0.46909 0.00310 0.00000 0.08855 0.08845 0.55754 D30 -2.75446 0.00027 0.00000 0.02264 0.02269 -2.73178 D31 -3.12552 0.00324 0.00000 0.09858 0.09840 -3.02712 D32 -0.06589 0.00040 0.00000 0.03267 0.03264 -0.03325 D33 -1.33190 0.00188 0.00000 0.06893 0.06866 -1.26324 D34 1.72773 -0.00096 0.00000 0.00302 0.00289 1.73062 D35 -0.80767 -0.00043 0.00000 0.00399 0.00415 -0.80352 D36 -3.00178 0.00019 0.00000 0.02530 0.02548 -2.97630 D37 1.25067 0.00006 0.00000 0.02390 0.02410 1.27477 D38 2.76691 -0.00071 0.00000 -0.00719 -0.00726 2.75965 D39 0.57280 -0.00009 0.00000 0.01412 0.01407 0.58687 D40 -1.45794 -0.00021 0.00000 0.01271 0.01269 -1.44525 D41 0.88800 0.00082 0.00000 0.04793 0.04771 0.93572 D42 -1.30611 0.00144 0.00000 0.06925 0.06904 -1.23706 D43 2.94634 0.00132 0.00000 0.06784 0.06766 3.01401 D44 -1.39113 -0.00057 0.00000 0.00414 0.00417 -1.38696 D45 0.81130 -0.00013 0.00000 0.01906 0.01916 0.83046 D46 2.78404 -0.00077 0.00000 0.01804 0.01663 2.80066 D47 2.82894 -0.00061 0.00000 -0.01210 -0.01169 2.81724 D48 -1.25182 -0.00018 0.00000 0.00281 0.00330 -1.24852 D49 0.72092 -0.00081 0.00000 0.00180 0.00077 0.72168 D50 0.73480 -0.00018 0.00000 0.00836 0.00836 0.74316 D51 2.93724 0.00025 0.00000 0.02327 0.02335 2.96058 D52 -1.37321 -0.00038 0.00000 0.02226 0.02082 -1.35240 D53 0.42755 -0.00114 0.00000 -0.06168 -0.06158 0.36597 D54 2.63698 -0.00214 0.00000 -0.08925 -0.08932 2.54766 D55 -1.59555 -0.00229 0.00000 -0.09297 -0.09295 -1.68850 D56 -1.73255 -0.00036 0.00000 -0.05010 -0.04991 -1.78247 D57 0.47688 -0.00136 0.00000 -0.07767 -0.07765 0.39923 D58 2.52754 -0.00151 0.00000 -0.08139 -0.08128 2.44625 D59 2.51831 0.00008 0.00000 -0.03968 -0.03950 2.47881 D60 -1.55544 -0.00092 0.00000 -0.06725 -0.06724 -1.62268 D61 0.49522 -0.00107 0.00000 -0.07096 -0.07087 0.42435 D62 0.27258 -0.00090 0.00000 -0.03262 -0.03272 0.23986 D63 -1.58595 0.00119 0.00000 0.01162 0.01246 -1.57349 D64 2.11106 -0.00065 0.00000 -0.04766 -0.04730 2.06376 D65 2.11690 -0.00283 0.00000 -0.08409 -0.08468 2.03222 D66 0.25837 -0.00075 0.00000 -0.03984 -0.03950 0.21888 D67 -2.32781 -0.00259 0.00000 -0.09913 -0.09926 -2.42707 D68 -1.69098 -0.00199 0.00000 -0.02592 -0.02596 -1.71694 D69 2.73368 0.00010 0.00000 0.01833 0.01923 2.75290 D70 0.14749 -0.00174 0.00000 -0.04095 -0.04053 0.10696 D71 -2.33356 0.00317 0.00000 0.10387 0.10463 -2.22894 D72 0.72136 0.00152 0.00000 0.12647 0.12666 0.84802 D73 2.17076 0.00472 0.00000 0.18154 0.18178 2.35254 D74 -1.05750 0.00307 0.00000 0.20414 0.20382 -0.85369 D75 -0.33975 0.00363 0.00000 0.11488 0.11524 -0.22450 D76 2.71518 0.00198 0.00000 0.13748 0.13728 2.85246 D77 2.00778 -0.00225 0.00000 -0.06978 -0.06968 1.93810 D78 -1.10043 -0.00100 0.00000 -0.07288 -0.07326 -1.17369 D79 0.09258 -0.00132 0.00000 -0.05134 -0.05076 0.04183 D80 -3.01564 -0.00007 0.00000 -0.05445 -0.05434 -3.06997 D81 -2.51599 -0.00322 0.00000 -0.11760 -0.11653 -2.63252 D82 0.65898 -0.00197 0.00000 -0.12071 -0.12011 0.53887 D83 -0.30609 0.00367 0.00000 0.12264 0.12265 -0.18344 D84 2.80928 0.00271 0.00000 0.12516 0.12555 2.93483 D85 0.39669 -0.00429 0.00000 -0.14417 -0.14515 0.25154 D86 -2.67650 -0.00323 0.00000 -0.16284 -0.16318 -2.83968 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.227387 0.001800 NO RMS Displacement 0.052074 0.001200 NO Predicted change in Energy=-9.493794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755134 -2.290859 0.644173 2 6 0 0.396614 -1.904778 -0.637113 3 6 0 -0.818803 -0.692344 1.468365 4 6 0 0.195914 -1.605420 1.728108 5 1 0 1.538352 -3.045731 0.805843 6 1 0 0.646206 -1.688584 2.727401 7 6 0 -0.971766 -1.390208 -0.931493 8 1 0 -0.911315 -0.522860 -1.645912 9 1 0 -1.548936 -2.193772 -1.468576 10 6 0 -1.729670 -0.972707 0.318940 11 1 0 -2.393446 -0.094885 0.099904 12 1 0 -2.398938 -1.822681 0.639978 13 1 0 -1.222360 -0.047181 2.264503 14 1 0 0.976147 -2.249417 -1.509372 15 6 0 0.528251 0.737732 0.590260 16 1 0 0.826757 1.050209 1.595194 17 6 0 1.360542 0.068398 -0.332563 18 1 0 2.324745 -0.388459 -0.101447 19 6 0 1.101967 0.660360 -1.670511 20 6 0 -0.346953 1.635978 -0.223198 21 8 0 0.165682 1.707294 -1.525425 22 8 0 -1.386527 2.242910 -0.029630 23 8 0 1.481425 0.433597 -2.807428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385384 0.000000 3 C 2.389941 2.716665 0.000000 4 C 1.399095 2.392523 1.389541 0.000000 5 H 1.099727 2.165054 3.396107 2.174214 0.000000 6 H 2.171275 3.380679 2.173457 1.099211 2.515980 7 C 2.505210 1.491276 2.503942 2.912605 3.472719 8 H 3.338766 2.153613 3.120256 3.712398 4.286822 9 H 3.127599 2.135419 3.378314 3.689099 3.928124 10 C 2.831528 2.510752 1.493138 2.468594 3.900573 11 H 3.877123 3.406368 2.170056 3.411385 4.966374 12 H 3.188633 3.074543 2.112040 2.822142 4.126211 13 H 3.401476 3.806720 1.101331 2.174242 4.329032 14 H 2.165253 1.102483 3.809624 3.391868 2.512053 15 C 3.037555 2.916613 2.151916 2.625930 3.921909 16 H 3.474521 3.728292 2.400092 2.732763 4.231567 17 C 2.624238 2.217055 2.927732 2.899033 3.320449 18 H 2.576578 2.510747 3.526833 3.059443 2.915937 19 C 3.766663 2.854009 3.920677 4.183934 4.478601 20 C 4.169769 3.641589 2.916352 3.822167 5.150893 21 O 4.586920 3.726861 3.961092 4.643325 5.469029 22 O 5.059227 4.555430 3.343952 4.517013 6.101037 23 O 4.456873 3.369731 4.984095 5.136266 5.016442 6 7 8 9 10 6 H 0.000000 7 C 4.011778 0.000000 8 H 4.786506 1.125318 0.000000 9 H 4.762361 1.125744 1.797207 0.000000 10 C 3.458027 1.520627 2.175479 2.172298 0.000000 11 H 4.322395 2.182388 2.329753 2.752936 1.122117 12 H 3.694349 2.166420 3.021233 2.303522 1.128469 13 H 2.529826 3.475760 3.951501 4.318609 2.213409 14 H 4.286448 2.206025 2.561670 2.526026 3.506302 15 C 3.235474 3.015611 2.943112 4.140921 2.845598 16 H 2.969087 3.946449 4.000026 5.055098 3.500904 17 C 3.600089 2.815300 2.689946 3.856554 3.325322 18 H 3.536976 3.543933 3.588247 4.487048 4.117809 19 C 5.006684 3.008545 2.335363 3.900530 3.826616 20 C 4.554680 3.170154 2.646356 4.202703 3.001842 21 O 5.463462 3.352769 2.479521 4.261626 3.765162 22 O 5.214391 3.766289 3.238469 4.667022 3.252605 23 O 5.986283 3.586579 2.826506 4.228319 4.697127 11 12 13 14 15 11 H 0.000000 12 H 1.810245 0.000000 13 H 2.461546 2.678772 0.000000 14 H 4.311141 4.024054 4.891360 0.000000 15 C 3.077339 3.889297 2.546334 3.678603 0.000000 16 H 3.730528 4.423917 2.418908 4.533009 1.093910 17 C 3.782343 4.319226 3.664627 2.627719 1.411495 18 H 4.731602 4.991983 4.277399 2.695205 2.230281 19 C 3.990324 4.874443 4.624656 2.916950 2.333714 20 C 2.699707 4.113154 3.128580 4.301294 1.494839 21 O 3.526852 4.871034 4.400954 4.038894 2.355341 22 O 2.548716 4.242922 3.245691 5.287047 2.513205 23 O 4.873039 5.659737 5.767676 3.023048 3.541938 16 17 18 19 20 16 H 0.000000 17 C 2.228256 0.000000 18 H 2.681851 1.091705 0.000000 19 C 3.300387 1.485727 2.248815 0.000000 20 C 2.242158 2.320519 3.354272 2.268462 0.000000 21 O 3.256846 2.352996 3.328880 1.412002 1.401313 22 O 2.993529 3.516626 4.550033 3.374842 1.219241 23 O 4.493538 2.504584 2.951152 1.219832 3.386286 21 22 23 21 O 0.000000 22 O 2.221180 0.000000 23 O 2.235400 4.383483 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 2.135401 -1.182183 -0.404164 2 6 0 1.113500 -1.410965 0.502845 3 6 0 1.648467 1.150836 -0.226027 4 6 0 2.352499 0.126836 -0.847790 5 1 0 2.694128 -2.020369 -0.845376 6 1 0 2.952646 0.313215 -1.749649 7 6 0 0.755021 -0.392607 1.531604 8 1 0 -0.363394 -0.333275 1.641011 9 1 0 1.145577 -0.738203 2.529265 10 6 0 1.313639 0.986902 1.219821 11 1 0 0.605225 1.784326 1.568264 12 1 0 2.277273 1.127033 1.790095 13 1 0 1.696649 2.185107 -0.601384 14 1 0 0.757130 -2.435599 0.699303 15 6 0 -0.214107 0.593384 -1.148420 16 1 0 0.106512 1.097983 -2.064512 17 6 0 -0.389679 -0.800090 -1.007989 18 1 0 -0.049417 -1.556756 -1.717565 19 6 0 -1.622136 -1.011212 -0.205579 20 6 0 -1.266036 1.227289 -0.296275 21 8 0 -2.196471 0.247677 0.075651 22 8 0 -1.452340 2.338377 0.169905 23 8 0 -2.198907 -1.980129 0.259742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2455700 0.8687862 0.6729616 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5931884782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.008104 0.004747 -0.008495 Ang= -1.45 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.07D-01 DF= -4.82D-06 DXR= 7.07D-02 DFR= 5.03D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.18D-04 Max=2.37D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.72D-05 Max=3.72D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.09D-05 Max=1.04D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.88D-06 Max=3.74D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-07 Max=6.10D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.24D-07 Max=1.82D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.05D-08 Max=3.09D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.07D-09 Max=5.82D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.11D-09 Max=8.68D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 1.29D-03 DF= -1.84D-10 DXR= 1.29D-03 DFR= 1.66D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.58D-07 Max=6.76D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.23D-07 Max=2.49D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.21D-08 Max=6.09D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-08 Max=1.26D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-09 Max=1.93D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.57D-10 Max=5.88D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.24D-10 Max=1.44D-09 NDo= 1 Linear equations converged to 2.228D-10 2.228D-09 after 6 iterations. SCF Done: E(RAM1) = -0.432860837304E-01 a.u. after 5 cycles Convg = 0.4485D-07 26 Fock formations. S**2 = 0.0000 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426919 -0.004882884 0.004109384 2 6 -0.001847180 0.002349419 -0.006061788 3 6 -0.004100370 0.002951735 -0.001498938 4 6 0.000337755 -0.003828096 0.003001148 5 1 0.003167147 0.003060154 0.000115094 6 1 -0.000737487 -0.000914235 0.000326043 7 6 -0.000303313 0.000154294 -0.000595623 8 1 -0.001438104 -0.001356265 -0.000714717 9 1 0.000680207 -0.000328087 0.001192936 10 6 0.000389202 -0.001343605 0.000783400 11 1 0.001653249 0.000802737 0.000107741 12 1 -0.000673559 0.001586091 -0.000627516 13 1 0.000442026 0.000348812 -0.000178686 14 1 -0.000076923 0.000033486 0.000068925 15 6 0.003001778 0.002597707 -0.002674562 16 1 -0.002129262 -0.002672403 0.001461836 17 6 0.001486706 0.002759661 0.001671602 18 1 -0.000577924 -0.001380053 -0.000982236 19 6 0.001479113 -0.001059149 -0.000097564 20 6 -0.000930074 -0.000361329 0.006795526 21 8 -0.002079581 -0.004568871 -0.010016945 22 8 -0.001097595 0.004746602 0.003654154 23 8 0.001927269 0.001304279 0.000160787 ------------------------------------------------------------------- Cartesian Forces: Max 0.010016945 RMS 0.002549683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008301878 RMS 0.001280438 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 --- -0.06450 -0.00010 0.00454 0.00683 0.00858 Eigenvalues --- 0.01139 0.01271 0.01362 0.01786 0.02060 Eigenvalues --- 0.02145 0.02531 0.02831 0.02969 0.03167 Eigenvalues --- 0.03510 0.03623 0.03917 0.03987 0.04154 Eigenvalues --- 0.04573 0.04680 0.04984 0.05500 0.06256 Eigenvalues --- 0.06634 0.07008 0.07236 0.08162 0.08605 Eigenvalues --- 0.09086 0.09690 0.09896 0.10139 0.11497 Eigenvalues --- 0.12403 0.13856 0.14741 0.17707 0.20737 Eigenvalues --- 0.25758 0.29509 0.32539 0.33436 0.35940 Eigenvalues --- 0.37749 0.40099 0.40130 0.40281 0.40574 Eigenvalues --- 0.40715 0.41046 0.41367 0.42251 0.43849 Eigenvalues --- 0.45678 0.46318 0.53437 0.57300 0.63342 Eigenvalues --- 0.76022 0.94439 0.96396 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.63542 -0.52613 0.13779 -0.12662 0.12132 D29 D30 D35 D73 D4 1 0.12127 0.12110 -0.11768 -0.11757 -0.11342 RFO step: Lambda0=8.599514048D-06 Lambda=-7.43345842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.05100774 RMS(Int)= 0.00239389 Iteration 2 RMS(Cart)= 0.00340578 RMS(Int)= 0.00043385 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00043381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61800 0.00598 0.00000 0.03415 0.03452 2.65252 R2 2.64391 0.00103 0.00000 -0.00177 -0.00095 2.64296 R3 2.07818 0.00017 0.00000 -0.00088 -0.00088 2.07730 R4 2.81810 0.00066 0.00000 0.00171 0.00153 2.81963 R5 2.08339 -0.00011 0.00000 0.00137 0.00137 2.08476 R6 4.18963 0.00061 0.00000 -0.22024 -0.22029 3.96933 R7 2.62585 0.00433 0.00000 0.00534 0.00577 2.63162 R8 2.82162 -0.00024 0.00000 -0.00847 -0.00885 2.81277 R9 2.08121 -0.00009 0.00000 -0.00051 -0.00051 2.08070 R10 4.06653 0.00116 0.00000 0.14350 0.14352 4.21005 R11 2.07721 0.00006 0.00000 0.00031 0.00031 2.07752 R12 2.12654 -0.00067 0.00000 -0.00065 -0.00065 2.12589 R13 2.12735 -0.00068 0.00000 -0.00263 -0.00263 2.12472 R14 2.87357 0.00100 0.00000 -0.00193 -0.00269 2.87088 R15 2.12049 -0.00037 0.00000 0.00101 0.00101 2.12150 R16 2.13250 -0.00097 0.00000 -0.00185 -0.00185 2.13065 R17 2.06719 0.00000 0.00000 -0.00306 -0.00306 2.06413 R18 2.66734 0.00097 0.00000 -0.00545 -0.00541 2.66193 R19 2.82484 0.00022 0.00000 -0.01774 -0.01736 2.80748 R20 2.06302 -0.00014 0.00000 0.00422 0.00422 2.06725 R21 2.80762 0.00070 0.00000 0.01226 0.01193 2.81955 R22 2.66830 0.00109 0.00000 -0.02155 -0.02192 2.64638 R23 2.30515 0.00021 0.00000 0.00224 0.00224 2.30739 R24 2.64810 0.00830 0.00000 0.04391 0.04405 2.69214 R25 2.30403 0.00388 0.00000 0.00151 0.00151 2.30554 A1 2.06753 -0.00078 0.00000 -0.00269 -0.00326 2.06427 A2 2.10780 0.00057 0.00000 -0.00345 -0.00358 2.10422 A3 2.10256 0.00014 0.00000 0.00222 0.00218 2.10474 A4 2.11319 0.00004 0.00000 -0.01065 -0.01224 2.10095 A5 2.10433 -0.00036 0.00000 -0.00727 -0.00721 2.09711 A6 1.57926 0.00003 0.00000 0.01797 0.01789 1.59715 A7 2.01975 0.00036 0.00000 -0.00133 -0.00188 2.01787 A8 1.69005 -0.00007 0.00000 0.05588 0.05628 1.74633 A9 1.72982 -0.00007 0.00000 -0.01461 -0.01464 1.71518 A10 2.05555 0.00003 0.00000 0.01281 0.01200 2.06755 A11 2.11460 -0.00069 0.00000 0.00107 0.00123 2.11583 A12 1.62667 0.00058 0.00000 -0.01160 -0.01162 1.61504 A13 2.02968 0.00068 0.00000 0.00310 0.00280 2.03248 A14 1.76453 -0.00054 0.00000 -0.02201 -0.02161 1.74293 A15 1.70626 -0.00016 0.00000 -0.00610 -0.00613 1.70014 A16 2.05894 -0.00020 0.00000 -0.00551 -0.00583 2.05311 A17 2.09846 0.00009 0.00000 0.00721 0.00729 2.10575 A18 2.11624 -0.00002 0.00000 -0.00335 -0.00317 2.11307 A19 1.91982 0.00009 0.00000 -0.00068 -0.00038 1.91945 A20 1.89476 0.00002 0.00000 0.00271 0.00303 1.89779 A21 1.97116 0.00019 0.00000 0.00452 0.00345 1.97461 A22 1.84921 -0.00017 0.00000 -0.00240 -0.00255 1.84665 A23 1.91475 -0.00040 0.00000 -0.00837 -0.00810 1.90665 A24 1.91003 0.00026 0.00000 0.00395 0.00429 1.91432 A25 1.96116 0.00087 0.00000 0.01323 0.01193 1.97309 A26 1.94361 -0.00038 0.00000 -0.00904 -0.00859 1.93502 A27 1.85899 -0.00033 0.00000 0.00019 0.00048 1.85948 A28 1.92741 -0.00042 0.00000 -0.00414 -0.00366 1.92375 A29 1.89942 0.00007 0.00000 0.00065 0.00092 1.90034 A30 1.86914 0.00017 0.00000 -0.00118 -0.00138 1.86775 A31 1.55658 -0.00040 0.00000 0.00785 0.00811 1.56469 A32 1.89733 0.00026 0.00000 -0.04765 -0.04801 1.84932 A33 1.82853 -0.00068 0.00000 -0.02786 -0.02694 1.80159 A34 2.18360 -0.00005 0.00000 0.01007 0.00939 2.19299 A35 2.08063 -0.00063 0.00000 0.00734 0.00672 2.08735 A36 1.84876 0.00108 0.00000 0.02174 0.02051 1.86928 A37 1.82914 0.00029 0.00000 0.05637 0.05633 1.88547 A38 1.61144 -0.00041 0.00000 -0.00881 -0.00913 1.60231 A39 1.72666 -0.00064 0.00000 -0.01939 -0.01951 1.70714 A40 2.19053 0.00013 0.00000 0.00311 0.00231 2.19284 A41 1.87256 0.00087 0.00000 -0.00879 -0.00855 1.86400 A42 2.10725 -0.00065 0.00000 -0.00873 -0.00861 2.09864 A43 1.89472 0.00058 0.00000 0.01045 0.00883 1.90356 A44 2.36188 -0.00050 0.00000 -0.01450 -0.01375 2.34813 A45 2.02625 -0.00008 0.00000 0.00444 0.00519 2.03144 A46 1.89874 -0.00116 0.00000 -0.01042 -0.01112 1.88762 A47 2.36305 -0.00158 0.00000 0.00066 0.00081 2.36386 A48 2.01986 0.00271 0.00000 0.01135 0.01150 2.03135 A49 1.87583 -0.00072 0.00000 0.00855 0.00675 1.88258 D1 -0.58232 0.00074 0.00000 -0.02100 -0.02060 -0.60292 D2 2.89385 0.00056 0.00000 0.04728 0.04732 2.94117 D3 1.13299 0.00067 0.00000 0.05440 0.05459 1.18758 D4 2.66915 0.00151 0.00000 0.01943 0.01978 2.68893 D5 -0.13787 0.00133 0.00000 0.08772 0.08770 -0.05017 D6 -1.89873 0.00144 0.00000 0.09484 0.09497 -1.80376 D7 0.14346 -0.00158 0.00000 -0.03944 -0.03908 0.10438 D8 -2.85197 -0.00057 0.00000 -0.02659 -0.02631 -2.87828 D9 -3.10766 -0.00232 0.00000 -0.08012 -0.07985 3.09567 D10 0.18009 -0.00131 0.00000 -0.06728 -0.06708 0.11301 D11 2.43382 0.00053 0.00000 0.08500 0.08463 2.51845 D12 -1.83329 0.00039 0.00000 0.08329 0.08308 -1.75021 D13 0.28821 0.00085 0.00000 0.09316 0.09297 0.38117 D14 -1.02700 0.00057 0.00000 0.01887 0.01880 -1.00820 D15 0.98908 0.00043 0.00000 0.01716 0.01724 1.00632 D16 3.11057 0.00089 0.00000 0.02702 0.02713 3.13770 D17 0.78076 0.00053 0.00000 0.03127 0.03151 0.81227 D18 2.79684 0.00039 0.00000 0.02956 0.02995 2.82679 D19 -1.36485 0.00085 0.00000 0.03942 0.03984 -1.32501 D20 -1.23115 -0.00016 0.00000 0.00896 0.00897 -1.22218 D21 0.99823 -0.00010 0.00000 0.02348 0.02341 1.02164 D22 3.12078 -0.00094 0.00000 0.00990 0.01030 3.13108 D23 0.88756 -0.00012 0.00000 0.00545 0.00605 0.89361 D24 3.11695 -0.00006 0.00000 0.01997 0.02049 3.13743 D25 -1.04369 -0.00091 0.00000 0.00639 0.00737 -1.03631 D26 2.93853 0.00021 0.00000 0.01447 0.01457 2.95311 D27 -1.11527 0.00027 0.00000 0.02899 0.02902 -1.08625 D28 1.00728 -0.00057 0.00000 0.01541 0.01590 1.02319 D29 0.55754 0.00094 0.00000 0.02773 0.02778 0.58532 D30 -2.73178 -0.00007 0.00000 0.01567 0.01587 -2.71591 D31 -3.02712 0.00117 0.00000 0.07126 0.07125 -2.95586 D32 -0.03325 0.00016 0.00000 0.05921 0.05934 0.02609 D33 -1.26324 0.00122 0.00000 0.05698 0.05695 -1.20629 D34 1.73062 0.00022 0.00000 0.04492 0.04505 1.77567 D35 -0.80352 -0.00012 0.00000 0.04310 0.04329 -0.76024 D36 -2.97630 0.00006 0.00000 0.04549 0.04575 -2.93055 D37 1.27477 0.00025 0.00000 0.05153 0.05159 1.32636 D38 2.75965 -0.00001 0.00000 0.00235 0.00241 2.76206 D39 0.58687 0.00018 0.00000 0.00474 0.00487 0.59174 D40 -1.44525 0.00037 0.00000 0.01079 0.01072 -1.43453 D41 0.93572 0.00025 0.00000 0.02077 0.02067 0.95638 D42 -1.23706 0.00044 0.00000 0.02316 0.02313 -1.21393 D43 3.01401 0.00063 0.00000 0.02921 0.02898 3.04298 D44 -1.38696 0.00088 0.00000 0.03341 0.03294 -1.35402 D45 0.83046 0.00073 0.00000 0.03623 0.03538 0.86584 D46 2.80066 0.00175 0.00000 0.02722 0.02726 2.82793 D47 2.81724 0.00079 0.00000 0.02695 0.02686 2.84410 D48 -1.24852 0.00064 0.00000 0.02977 0.02930 -1.21922 D49 0.72168 0.00166 0.00000 0.02076 0.02118 0.74287 D50 0.74316 0.00026 0.00000 0.03131 0.03113 0.77429 D51 2.96058 0.00011 0.00000 0.03413 0.03357 2.99416 D52 -1.35240 0.00113 0.00000 0.02512 0.02546 -1.32694 D53 0.36597 -0.00084 0.00000 -0.10130 -0.10141 0.26456 D54 2.54766 -0.00101 0.00000 -0.10649 -0.10664 2.44102 D55 -1.68850 -0.00101 0.00000 -0.10991 -0.10987 -1.79837 D56 -1.78247 -0.00079 0.00000 -0.09741 -0.09737 -1.87983 D57 0.39923 -0.00096 0.00000 -0.10260 -0.10260 0.29663 D58 2.44625 -0.00096 0.00000 -0.10603 -0.10583 2.34042 D59 2.47881 -0.00051 0.00000 -0.09204 -0.09215 2.38667 D60 -1.62268 -0.00068 0.00000 -0.09723 -0.09738 -1.72006 D61 0.42435 -0.00068 0.00000 -0.10065 -0.10061 0.32374 D62 0.23986 -0.00024 0.00000 -0.02299 -0.02272 0.21714 D63 -1.57349 0.00002 0.00000 -0.05797 -0.05788 -1.63137 D64 2.06376 -0.00053 0.00000 -0.02556 -0.02563 2.03812 D65 2.03222 -0.00058 0.00000 -0.04549 -0.04570 1.98652 D66 0.21888 -0.00032 0.00000 -0.08047 -0.08087 0.13801 D67 -2.42707 -0.00087 0.00000 -0.04805 -0.04862 -2.47569 D68 -1.71694 -0.00009 0.00000 0.01970 0.01965 -1.69729 D69 2.75290 0.00016 0.00000 -0.01528 -0.01551 2.73739 D70 0.10696 -0.00038 0.00000 0.01714 0.01674 0.12370 D71 -2.22894 0.00157 0.00000 0.10092 0.10089 -2.12804 D72 0.84802 0.00121 0.00000 0.13430 0.13462 0.98265 D73 2.35254 0.00266 0.00000 0.10572 0.10522 2.45776 D74 -0.85369 0.00231 0.00000 0.13910 0.13895 -0.71474 D75 -0.22450 0.00202 0.00000 0.04446 0.04389 -0.18062 D76 2.85246 0.00166 0.00000 0.07784 0.07761 2.93007 D77 1.93810 -0.00040 0.00000 -0.01630 -0.01681 1.92130 D78 -1.17369 -0.00027 0.00000 -0.03432 -0.03432 -1.20801 D79 0.04183 -0.00070 0.00000 -0.06749 -0.06792 -0.02610 D80 -3.06997 -0.00058 0.00000 -0.08551 -0.08544 3.12778 D81 -2.63252 -0.00145 0.00000 -0.04098 -0.04150 -2.67402 D82 0.53887 -0.00132 0.00000 -0.05900 -0.05901 0.47986 D83 -0.18344 0.00214 0.00000 0.09577 0.09600 -0.08744 D84 2.93483 0.00203 0.00000 0.10948 0.10955 3.04438 D85 0.25154 -0.00262 0.00000 -0.08803 -0.08770 0.16384 D86 -2.83968 -0.00220 0.00000 -0.11379 -0.11386 -2.95355 Item Value Threshold Converged? Maximum Force 0.008302 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.187219 0.001800 NO RMS Displacement 0.052034 0.001200 NO Predicted change in Energy=-4.866126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781898 -2.254806 0.654960 2 6 0 0.429854 -1.836335 -0.637784 3 6 0 -0.854097 -0.720906 1.475229 4 6 0 0.165098 -1.630966 1.744200 5 1 0 1.620427 -2.948744 0.808889 6 1 0 0.574322 -1.741055 2.758617 7 6 0 -0.966289 -1.402898 -0.936510 8 1 0 -0.955966 -0.560327 -1.681848 9 1 0 -1.507644 -2.250223 -1.439646 10 6 0 -1.733848 -0.967941 0.300280 11 1 0 -2.358526 -0.063688 0.071266 12 1 0 -2.443214 -1.792163 0.598090 13 1 0 -1.261152 -0.069990 2.264502 14 1 0 1.023724 -2.164758 -1.507566 15 6 0 0.561574 0.753302 0.588688 16 1 0 0.877249 1.044108 1.593119 17 6 0 1.338743 0.033767 -0.340030 18 1 0 2.307783 -0.430980 -0.135885 19 6 0 1.052192 0.614818 -1.684075 20 6 0 -0.328066 1.652866 -0.190087 21 8 0 0.099215 1.632024 -1.548963 22 8 0 -1.302968 2.341982 0.061279 23 8 0 1.448712 0.389504 -2.816721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403652 0.000000 3 C 2.387922 2.712479 0.000000 4 C 1.398593 2.405436 1.392593 0.000000 5 H 1.099262 2.178940 3.395665 2.174702 0.000000 6 H 2.175408 3.400807 2.174435 1.099375 2.520771 7 C 2.512903 1.492086 2.508822 2.918606 3.482407 8 H 3.369288 2.153779 3.162800 3.760434 4.306519 9 H 3.103127 2.137332 3.355956 3.649442 3.915185 10 C 2.847946 2.513101 1.488454 2.475985 3.928540 11 H 3.873494 3.379363 2.160175 3.409362 4.969880 12 H 3.258622 3.127916 2.107666 2.853567 4.230283 13 H 3.396777 3.795094 1.101061 2.177509 4.325451 14 H 2.177868 1.103206 3.808936 3.405313 2.517271 15 C 3.016894 2.868415 2.227861 2.679018 3.856787 16 H 3.431045 3.670701 2.475223 2.772365 4.136448 17 C 2.556883 2.100480 2.945037 2.914240 3.208541 18 H 2.506014 2.398655 3.560510 3.092861 2.775643 19 C 3.711992 2.736820 3.924194 4.193275 4.385971 20 C 4.149219 3.598527 2.946995 3.842946 5.096017 21 O 4.520042 3.601262 3.948521 4.636418 5.371870 22 O 5.082281 4.577084 3.403237 4.557605 6.090726 23 O 4.414701 3.277225 4.995676 5.150920 4.931373 6 7 8 9 10 6 H 0.000000 7 C 4.017685 0.000000 8 H 4.842895 1.124972 0.000000 9 H 4.713730 1.124354 1.794090 0.000000 10 C 3.459592 1.519205 2.167967 2.173191 0.000000 11 H 4.317061 2.178858 2.299399 2.790662 1.122650 12 H 3.711605 2.165141 2.987883 2.288554 1.127490 13 H 2.530923 3.479952 3.988389 4.305216 2.210865 14 H 4.310662 2.206057 2.554162 2.533721 3.507831 15 C 3.306141 3.051195 3.030492 4.173364 2.883542 16 H 3.034351 3.973096 4.081703 5.073263 3.540848 17 C 3.651842 2.780821 2.723804 3.811520 3.294575 18 H 3.619300 3.507873 3.613695 4.423452 4.100408 19 C 5.051338 2.950305 2.326729 3.849801 3.768926 20 C 4.585614 3.209699 2.741866 4.264611 3.014184 21 O 5.491688 3.274316 2.436691 4.203069 3.679624 22 O 5.241283 3.890124 3.403278 4.835599 3.346396 23 O 6.032266 3.546848 2.823578 4.195776 4.656934 11 12 13 14 15 11 H 0.000000 12 H 1.808962 0.000000 13 H 2.452459 2.672092 0.000000 14 H 4.283319 4.073362 4.882336 0.000000 15 C 3.076065 3.938048 2.609308 3.622559 0.000000 16 H 3.743460 4.478838 2.502944 4.464585 1.092292 17 C 3.721351 4.303172 3.681549 2.509161 1.408630 18 H 4.685323 4.996350 4.316187 2.556619 2.230869 19 C 3.895457 4.818682 4.627287 2.785320 2.329235 20 C 2.671634 4.118652 3.140683 4.258795 1.485653 21 O 3.397215 4.774813 4.392034 3.907938 2.357007 22 O 2.627080 4.321977 3.267040 5.309000 2.505710 23 O 4.800095 5.618514 5.776965 2.901509 3.537820 16 17 18 19 20 16 H 0.000000 17 C 2.229536 0.000000 18 H 2.685473 1.093940 0.000000 19 C 3.309818 1.492042 2.251021 0.000000 20 C 2.236782 2.328565 3.360513 2.283561 0.000000 21 O 3.289933 2.356348 3.336248 1.400403 1.424622 22 O 2.963842 3.530941 4.556942 3.402372 1.220042 23 O 4.494637 2.504524 2.932248 1.221017 3.413536 21 22 23 21 O 0.000000 22 O 2.250120 0.000000 23 O 2.229845 4.434726 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 2.110350 -1.157871 -0.465062 2 6 0 1.048401 -1.412681 0.416740 3 6 0 1.674768 1.167266 -0.139208 4 6 0 2.388425 0.171066 -0.800717 5 1 0 2.613754 -1.983873 -0.987250 6 1 0 3.032001 0.409306 -1.659597 7 6 0 0.744130 -0.462237 1.525972 8 1 0 -0.367257 -0.408013 1.691620 9 1 0 1.176419 -0.870562 2.480209 10 6 0 1.282223 0.936657 1.277910 11 1 0 0.536847 1.704849 1.616496 12 1 0 2.212884 1.084690 1.896933 13 1 0 1.715901 2.215918 -0.472330 14 1 0 0.679140 -2.442810 0.556543 15 6 0 -0.229102 0.616930 -1.156938 16 1 0 0.111859 1.131199 -2.058256 17 6 0 -0.359344 -0.777626 -1.006978 18 1 0 -0.023005 -1.530240 -1.726111 19 6 0 -1.588861 -1.011027 -0.194574 20 6 0 -1.266716 1.247208 -0.300626 21 8 0 -2.148363 0.224584 0.153781 22 8 0 -1.497229 2.377661 0.096163 23 8 0 -2.168682 -2.004317 0.215383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328062 0.8782565 0.6745336 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7630382087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011687 0.003340 -0.001698 Ang= -1.41 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.22D-01 DF= -6.46D-06 DXR= 8.03D-02 DFR= 6.48D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.58D-04 Max=3.54D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.03D-05 Max=5.91D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.43D-05 Max=1.72D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.60D-06 Max=5.38D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.00D-07 Max=8.42D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-07 Max=1.32D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.16D-09 Max=2.10D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.98D-05 DF= -7.67D-13 DXR= 6.98D-05 DFR= 4.87D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-06 Max=1.31D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.61D-07 Max=4.25D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.21D-08 Max=7.45D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-08 Max=2.06D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.73D-09 Max=5.54D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.09D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.48D-10 Max=2.58D-09 NDo= 1 Linear equations converged to 2.847D-10 2.847D-09 after 6 iterations. SCF Done: E(RAM1) = -0.457881861839E-01 a.u. after 5 cycles Convg = 0.7737D-07 24 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004237211 -0.001141963 0.000235316 2 6 0.000791894 -0.000577327 0.004930822 3 6 0.002691106 0.006369388 -0.001757773 4 6 0.002608522 -0.002467862 -0.003536470 5 1 0.001115035 0.001478455 -0.000142563 6 1 -0.000554659 -0.000979445 -0.000294826 7 6 0.000181062 0.000119707 -0.000691950 8 1 -0.000920986 -0.001185514 -0.001266228 9 1 0.000360886 -0.001024530 0.001219224 10 6 -0.001175577 -0.000610223 0.000895739 11 1 0.001022431 0.000722215 0.000018756 12 1 -0.001050721 0.000945362 -0.000306558 13 1 0.000532280 -0.000111521 0.000009534 14 1 -0.000315732 -0.000889730 0.000097858 15 6 -0.006915530 -0.002394004 0.006634173 16 1 -0.002347070 -0.003021665 0.001483215 17 6 0.005192515 -0.000024116 -0.005745540 18 1 0.001661612 0.002711430 -0.000238780 19 6 0.003256826 -0.001227222 -0.000418137 20 6 0.004030230 0.000435770 -0.005044197 21 8 -0.010570794 0.002052051 0.005929234 22 8 0.003412515 0.000564000 -0.002009938 23 8 0.001231367 0.000256744 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.010570794 RMS 0.002817038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006368569 RMS 0.001346179 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 --- -0.06462 -0.00138 0.00599 0.00779 0.00987 Eigenvalues --- 0.01120 0.01273 0.01360 0.01848 0.02060 Eigenvalues --- 0.02147 0.02730 0.02848 0.03092 0.03190 Eigenvalues --- 0.03519 0.03626 0.03913 0.04041 0.04191 Eigenvalues --- 0.04572 0.04691 0.04969 0.05490 0.06284 Eigenvalues --- 0.06692 0.07117 0.07244 0.08152 0.08546 Eigenvalues --- 0.09087 0.09696 0.09871 0.10072 0.11489 Eigenvalues --- 0.12454 0.13801 0.14811 0.17649 0.21060 Eigenvalues --- 0.25854 0.29453 0.32077 0.33424 0.35948 Eigenvalues --- 0.37705 0.40098 0.40130 0.40272 0.40539 Eigenvalues --- 0.40708 0.41045 0.41366 0.42234 0.43837 Eigenvalues --- 0.45398 0.46245 0.53309 0.57256 0.63317 Eigenvalues --- 0.75852 0.94499 0.96399 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D13 D1 1 -0.61583 -0.55091 0.13159 0.13138 -0.12773 D29 D30 R1 D35 D4 1 0.12387 0.12373 0.11241 -0.11187 -0.11053 RFO step: Lambda0=1.757388578D-04 Lambda=-8.76401567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.07915536 RMS(Int)= 0.00338785 Iteration 2 RMS(Cart)= 0.00422385 RMS(Int)= 0.00090352 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00090350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65252 -0.00250 0.00000 -0.01961 -0.02074 2.63177 R2 2.64296 -0.00270 0.00000 -0.01267 -0.01433 2.62863 R3 2.07730 -0.00010 0.00000 0.00133 0.00133 2.07864 R4 2.81963 0.00074 0.00000 -0.00552 -0.00461 2.81502 R5 2.08476 0.00002 0.00000 0.00076 0.00076 2.08552 R6 3.96933 0.00369 0.00000 0.21452 0.21473 4.18407 R7 2.63162 0.00221 0.00000 0.00726 0.00684 2.63846 R8 2.81277 -0.00015 0.00000 0.00005 0.00023 2.81300 R9 2.08070 -0.00026 0.00000 0.00100 0.00100 2.08170 R10 4.21005 -0.00586 0.00000 -0.11462 -0.11458 4.09547 R11 2.07752 -0.00038 0.00000 0.00049 0.00049 2.07801 R12 2.12589 -0.00006 0.00000 -0.00128 -0.00128 2.12460 R13 2.12472 0.00005 0.00000 0.00300 0.00300 2.12772 R14 2.87088 0.00048 0.00000 0.00872 0.01005 2.88093 R15 2.12150 0.00001 0.00000 0.00171 0.00171 2.12321 R16 2.13065 -0.00011 0.00000 -0.00212 -0.00212 2.12853 R17 2.06413 -0.00012 0.00000 0.00072 0.00072 2.06485 R18 2.66193 0.00392 0.00000 0.00338 0.00380 2.66572 R19 2.80748 0.00036 0.00000 0.00463 0.00435 2.81183 R20 2.06725 0.00028 0.00000 -0.00058 -0.00058 2.06667 R21 2.81955 0.00014 0.00000 -0.01391 -0.01346 2.80609 R22 2.64638 0.00517 0.00000 0.03639 0.03644 2.68281 R23 2.30739 0.00035 0.00000 -0.00101 -0.00101 2.30637 R24 2.69214 -0.00637 0.00000 -0.05210 -0.05254 2.63961 R25 2.30554 -0.00282 0.00000 0.00489 0.00489 2.31043 A1 2.06427 0.00031 0.00000 0.00105 0.00019 2.06445 A2 2.10422 -0.00033 0.00000 -0.00306 -0.00294 2.10128 A3 2.10474 -0.00004 0.00000 -0.00289 -0.00281 2.10193 A4 2.10095 -0.00018 0.00000 0.00146 0.00125 2.10220 A5 2.09711 0.00021 0.00000 -0.00059 -0.00130 2.09582 A6 1.59715 0.00041 0.00000 0.01925 0.01981 1.61697 A7 2.01787 -0.00041 0.00000 -0.00350 -0.00255 2.01532 A8 1.74633 0.00036 0.00000 -0.02370 -0.02502 1.72131 A9 1.71518 0.00022 0.00000 0.01094 0.01144 1.72661 A10 2.06755 -0.00099 0.00000 0.00839 0.00825 2.07580 A11 2.11583 0.00072 0.00000 -0.00888 -0.00960 2.10623 A12 1.61504 -0.00004 0.00000 0.03891 0.03996 1.65500 A13 2.03248 0.00013 0.00000 -0.00113 -0.00016 2.03232 A14 1.74293 0.00132 0.00000 -0.01010 -0.01241 1.73051 A15 1.70014 -0.00090 0.00000 -0.02541 -0.02478 1.67536 A16 2.05311 0.00075 0.00000 0.00513 0.00524 2.05836 A17 2.10575 -0.00071 0.00000 -0.00241 -0.00254 2.10321 A18 2.11307 -0.00003 0.00000 -0.00234 -0.00237 2.11069 A19 1.91945 0.00002 0.00000 0.00778 0.00829 1.92774 A20 1.89779 -0.00036 0.00000 -0.01994 -0.01956 1.87823 A21 1.97461 0.00033 0.00000 0.00813 0.00634 1.98096 A22 1.84665 -0.00004 0.00000 0.00039 0.00020 1.84686 A23 1.90665 0.00008 0.00000 0.00974 0.00992 1.91657 A24 1.91432 -0.00006 0.00000 -0.00681 -0.00612 1.90820 A25 1.97309 -0.00074 0.00000 -0.00093 -0.00347 1.96962 A26 1.93502 0.00011 0.00000 -0.00930 -0.00860 1.92642 A27 1.85948 0.00025 0.00000 0.01272 0.01358 1.87306 A28 1.92375 0.00046 0.00000 0.00372 0.00456 1.92831 A29 1.90034 0.00012 0.00000 -0.00092 -0.00032 1.90002 A30 1.86775 -0.00019 0.00000 -0.00516 -0.00551 1.86224 A31 1.56469 -0.00193 0.00000 -0.07161 -0.07194 1.49275 A32 1.84932 0.00221 0.00000 0.05984 0.05936 1.90868 A33 1.80159 0.00093 0.00000 -0.01103 -0.01019 1.79140 A34 2.19299 0.00016 0.00000 0.01569 0.01840 2.21139 A35 2.08735 0.00088 0.00000 0.01140 0.01073 2.09808 A36 1.86928 -0.00151 0.00000 -0.01149 -0.01374 1.85554 A37 1.88547 -0.00300 0.00000 -0.05924 -0.06050 1.82497 A38 1.60231 0.00144 0.00000 0.01949 0.02028 1.62260 A39 1.70714 0.00204 0.00000 0.01742 0.01840 1.72554 A40 2.19284 -0.00027 0.00000 0.00596 0.00738 2.20022 A41 1.86400 -0.00018 0.00000 0.01270 0.01155 1.87556 A42 2.09864 0.00024 0.00000 -0.00761 -0.00826 2.09039 A43 1.90356 -0.00102 0.00000 -0.00777 -0.00867 1.89488 A44 2.34813 -0.00012 0.00000 0.00713 0.00746 2.35559 A45 2.03144 0.00113 0.00000 0.00087 0.00120 2.03264 A46 1.88762 0.00295 0.00000 0.03059 0.02848 1.91609 A47 2.36386 0.00073 0.00000 -0.02007 -0.01937 2.34449 A48 2.03135 -0.00368 0.00000 -0.00950 -0.00880 2.02255 A49 1.88258 0.00016 0.00000 0.00082 -0.00166 1.88091 D1 -0.60292 -0.00053 0.00000 0.00961 0.00976 -0.59316 D2 2.94117 0.00064 0.00000 0.01791 0.01771 2.95888 D3 1.18758 0.00012 0.00000 -0.00621 -0.00729 1.18029 D4 2.68893 -0.00006 0.00000 0.04661 0.04708 2.73600 D5 -0.05017 0.00111 0.00000 0.05492 0.05503 0.00486 D6 -1.80376 0.00059 0.00000 0.03079 0.03003 -1.77373 D7 0.10438 -0.00030 0.00000 -0.05581 -0.05578 0.04860 D8 -2.87828 -0.00036 0.00000 -0.05831 -0.05791 -2.93619 D9 3.09567 -0.00079 0.00000 -0.09284 -0.09312 3.00255 D10 0.11301 -0.00086 0.00000 -0.09534 -0.09525 0.01776 D11 2.51845 0.00131 0.00000 0.09769 0.09762 2.61608 D12 -1.75021 0.00107 0.00000 0.09118 0.09133 -1.65888 D13 0.38117 0.00095 0.00000 0.07362 0.07383 0.45501 D14 -1.00820 0.00032 0.00000 0.09032 0.09024 -0.91795 D15 1.00632 0.00008 0.00000 0.08382 0.08395 1.09027 D16 3.13770 -0.00003 0.00000 0.06626 0.06646 -3.07903 D17 0.81227 0.00065 0.00000 0.08903 0.08922 0.90149 D18 2.82679 0.00041 0.00000 0.08253 0.08292 2.90972 D19 -1.32501 0.00029 0.00000 0.06497 0.06543 -1.25958 D20 -1.22218 0.00090 0.00000 0.06833 0.06658 -1.15560 D21 1.02164 0.00035 0.00000 0.06569 0.06550 1.08714 D22 3.13108 0.00109 0.00000 0.06351 0.06354 -3.08856 D23 0.89361 0.00086 0.00000 0.07085 0.06855 0.96216 D24 3.13743 0.00031 0.00000 0.06821 0.06746 -3.07829 D25 -1.03631 0.00105 0.00000 0.06603 0.06550 -0.97081 D26 2.95311 0.00059 0.00000 0.06409 0.06246 3.01557 D27 -1.08625 0.00003 0.00000 0.06145 0.06138 -1.02487 D28 1.02319 0.00077 0.00000 0.05927 0.05942 1.08261 D29 0.58532 0.00080 0.00000 0.02150 0.02136 0.60668 D30 -2.71591 0.00080 0.00000 0.02401 0.02349 -2.69242 D31 -2.95586 0.00043 0.00000 0.01677 0.01716 -2.93870 D32 0.02609 0.00043 0.00000 0.01928 0.01929 0.04538 D33 -1.20629 -0.00053 0.00000 0.00971 0.01109 -1.19519 D34 1.77567 -0.00053 0.00000 0.01222 0.01322 1.78889 D35 -0.76024 0.00036 0.00000 0.06859 0.06869 -0.69155 D36 -2.93055 0.00022 0.00000 0.07159 0.07187 -2.85868 D37 1.32636 0.00025 0.00000 0.07528 0.07522 1.40158 D38 2.76206 0.00056 0.00000 0.07501 0.07498 2.83704 D39 0.59174 0.00042 0.00000 0.07800 0.07817 0.66991 D40 -1.43453 0.00045 0.00000 0.08170 0.08151 -1.35302 D41 0.95638 0.00082 0.00000 0.11030 0.11035 1.06674 D42 -1.21393 0.00069 0.00000 0.11329 0.11354 -1.10039 D43 3.04298 0.00071 0.00000 0.11699 0.11689 -3.12332 D44 -1.35402 -0.00073 0.00000 0.02425 0.02614 -1.32788 D45 0.86584 -0.00078 0.00000 0.02804 0.03054 0.89638 D46 2.82793 -0.00124 0.00000 0.03314 0.03331 2.86123 D47 2.84410 0.00010 0.00000 0.00840 0.01057 2.85467 D48 -1.21922 0.00005 0.00000 0.01220 0.01497 -1.20425 D49 0.74287 -0.00041 0.00000 0.01729 0.01774 0.76060 D50 0.77429 -0.00012 0.00000 0.01886 0.01980 0.79410 D51 2.99416 -0.00017 0.00000 0.02266 0.02420 3.01836 D52 -1.32694 -0.00063 0.00000 0.02775 0.02697 -1.29997 D53 0.26456 -0.00037 0.00000 -0.10279 -0.10257 0.16198 D54 2.44102 -0.00042 0.00000 -0.11284 -0.11294 2.32808 D55 -1.79837 -0.00031 0.00000 -0.11750 -0.11720 -1.91557 D56 -1.87983 -0.00069 0.00000 -0.12559 -0.12533 -2.00516 D57 0.29663 -0.00074 0.00000 -0.13565 -0.13569 0.16093 D58 2.34042 -0.00063 0.00000 -0.14030 -0.13995 2.20047 D59 2.38667 -0.00065 0.00000 -0.12775 -0.12770 2.25896 D60 -1.72006 -0.00070 0.00000 -0.13781 -0.13807 -1.85813 D61 0.32374 -0.00059 0.00000 -0.14246 -0.14233 0.18141 D62 0.21714 -0.00106 0.00000 -0.06872 -0.06774 0.14940 D63 -1.63137 -0.00034 0.00000 -0.04850 -0.04826 -1.67963 D64 2.03812 -0.00003 0.00000 -0.06729 -0.06664 1.97149 D65 1.98652 -0.00176 0.00000 -0.10815 -0.10680 1.87971 D66 0.13801 -0.00104 0.00000 -0.08793 -0.08732 0.05069 D67 -2.47569 -0.00073 0.00000 -0.10673 -0.10569 -2.58138 D68 -1.69729 -0.00244 0.00000 -0.07723 -0.07583 -1.77311 D69 2.73739 -0.00172 0.00000 -0.05701 -0.05634 2.68105 D70 0.12370 -0.00140 0.00000 -0.07581 -0.07472 0.04898 D71 -2.12804 -0.00045 0.00000 0.06431 0.06584 -2.06220 D72 0.98265 -0.00057 0.00000 0.10847 0.10888 1.09152 D73 2.45776 0.00101 0.00000 0.15272 0.15431 2.61206 D74 -0.71474 0.00089 0.00000 0.19688 0.19734 -0.51740 D75 -0.18062 0.00184 0.00000 0.12183 0.12223 -0.05839 D76 2.93007 0.00172 0.00000 0.16599 0.16527 3.09534 D77 1.92130 -0.00258 0.00000 -0.05379 -0.05410 1.86720 D78 -1.20801 -0.00217 0.00000 -0.07889 -0.07989 -1.28791 D79 -0.02610 -0.00007 0.00000 0.00009 0.00115 -0.02495 D80 3.12778 0.00034 0.00000 -0.02500 -0.02465 3.10313 D81 -2.67402 0.00040 0.00000 -0.02194 -0.02101 -2.69502 D82 0.47986 0.00081 0.00000 -0.04704 -0.04680 0.43305 D83 -0.08744 0.00129 0.00000 0.07657 0.07563 -0.01181 D84 3.04438 0.00095 0.00000 0.09661 0.09609 3.14047 D85 0.16384 -0.00179 0.00000 -0.12080 -0.12099 0.04285 D86 -2.95355 -0.00176 0.00000 -0.15500 -0.15484 -3.10839 Item Value Threshold Converged? Maximum Force 0.006369 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.321301 0.001800 NO RMS Displacement 0.079962 0.001200 NO Predicted change in Energy=-7.200369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777319 -2.293156 0.678246 2 6 0 0.441078 -1.909203 -0.617541 3 6 0 -0.831422 -0.702017 1.442597 4 6 0 0.146821 -1.652808 1.740005 5 1 0 1.640916 -2.950408 0.857542 6 1 0 0.514497 -1.782993 2.768139 7 6 0 -0.948320 -1.480477 -0.941290 8 1 0 -0.942903 -0.730352 -1.778736 9 1 0 -1.498540 -2.379214 -1.337861 10 6 0 -1.703985 -0.913586 0.255278 11 1 0 -2.222593 0.043046 -0.024508 12 1 0 -2.508739 -1.641990 0.556116 13 1 0 -1.223042 -0.034404 2.226450 14 1 0 1.038747 -2.267508 -1.473322 15 6 0 0.557956 0.731053 0.598309 16 1 0 0.833793 0.944814 1.633756 17 6 0 1.357232 0.091499 -0.372277 18 1 0 2.356466 -0.323056 -0.211936 19 6 0 1.001986 0.669381 -1.693198 20 6 0 -0.339988 1.656861 -0.143705 21 8 0 -0.030141 1.625905 -1.505375 22 8 0 -1.244598 2.412643 0.180779 23 8 0 1.396482 0.512561 -2.837468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392675 0.000000 3 C 2.388306 2.705684 0.000000 4 C 1.391009 2.389634 1.396214 0.000000 5 H 1.099967 2.167854 3.392640 2.166755 0.000000 6 H 2.167256 3.388828 2.176481 1.099633 2.506404 7 C 2.502233 1.489646 2.510494 2.901444 3.478596 8 H 3.382052 2.157189 3.223386 3.797362 4.307520 9 H 3.041649 2.121766 3.314964 3.564848 3.873273 10 C 2.870363 2.520786 1.488574 2.485226 3.962288 11 H 3.866675 3.355310 2.154733 3.406398 4.966435 12 H 3.352180 3.185953 2.117260 2.907527 4.361474 13 H 3.391215 3.791102 1.101589 2.175404 4.310365 14 H 2.167544 1.103609 3.801431 3.390997 2.502376 15 C 3.033208 2.909106 2.167229 2.674938 3.846187 16 H 3.376483 3.656224 2.349795 2.689025 4.052987 17 C 2.669546 2.214113 2.951887 2.994901 3.293345 18 H 2.677204 2.519739 3.611609 3.234323 2.925537 19 C 3.801428 2.849693 3.882697 4.232111 4.474079 20 C 4.186480 3.681222 2.884817 3.839173 5.114039 21 O 4.558425 3.675226 3.840809 4.616684 5.414651 22 O 5.145889 4.707141 3.385855 4.571119 6.127521 23 O 4.540447 3.421375 4.975712 5.215720 5.070009 6 7 8 9 10 6 H 0.000000 7 C 3.998902 0.000000 8 H 4.889391 1.124292 0.000000 9 H 4.611620 1.125939 1.794951 0.000000 10 C 3.462947 1.524523 2.179457 2.174481 0.000000 11 H 4.315664 2.187552 2.305009 2.848946 1.123557 12 H 3.748718 2.168691 2.955412 2.269615 1.126368 13 H 2.523892 3.493018 4.074842 4.275319 2.211286 14 H 4.301115 2.202478 2.526472 2.543355 3.513366 15 C 3.321217 3.087085 3.168378 4.201391 2.817602 16 H 2.971482 3.960912 4.196180 5.031843 3.434264 17 C 3.753150 2.847885 2.818543 3.897718 3.282540 18 H 3.795407 3.576756 3.675130 4.511824 4.129682 19 C 5.114228 2.998492 2.397741 3.958892 3.691155 20 C 4.587110 3.293797 2.955608 4.365564 2.937154 21 O 5.493646 3.287987 2.541616 4.269103 3.514352 22 O 5.233758 4.062414 3.716065 5.033155 3.358629 23 O 6.121299 3.614663 2.852800 4.358020 4.605634 11 12 13 14 15 11 H 0.000000 12 H 1.805090 0.000000 13 H 2.464125 2.650918 0.000000 14 H 4.251360 4.134556 4.877577 0.000000 15 C 2.931331 3.877851 2.531545 3.676164 0.000000 16 H 3.592286 4.361810 2.353874 4.473807 1.092672 17 C 3.597003 4.337352 3.664293 2.622717 1.410640 18 H 4.597492 5.098991 4.340728 2.666152 2.236578 19 C 3.684390 4.767289 4.561766 2.945338 2.334946 20 C 2.482500 4.009445 3.042662 4.366859 1.487954 21 O 3.083059 4.590461 4.255133 4.037600 2.360530 22 O 2.571693 4.263682 3.189557 5.463839 2.500256 23 O 4.607699 5.604396 5.727507 3.117315 3.543363 16 17 18 19 20 16 H 0.000000 17 C 2.241941 0.000000 18 H 2.707878 1.093633 0.000000 19 C 3.342570 1.484918 2.239126 0.000000 20 C 2.245916 2.320163 3.345981 2.275289 0.000000 21 O 3.326320 2.358626 3.341755 1.419684 1.396821 22 O 2.930082 3.530312 4.539377 3.405568 1.222627 23 O 4.527174 2.501200 2.917746 1.220480 3.403102 21 22 23 21 O 0.000000 22 O 2.221931 0.000000 23 O 2.247055 4.437953 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 2.223727 -1.025860 -0.512221 2 6 0 1.206140 -1.411793 0.356753 3 6 0 1.566626 1.231733 -0.093298 4 6 0 2.391825 0.330833 -0.769196 5 1 0 2.756955 -1.777028 -1.113338 6 1 0 3.046245 0.667279 -1.586344 7 6 0 0.836404 -0.551810 1.515532 8 1 0 -0.253461 -0.673706 1.763258 9 1 0 1.399557 -0.930242 2.414079 10 6 0 1.156324 0.923691 1.304063 11 1 0 0.282447 1.562547 1.605031 12 1 0 2.013523 1.210416 1.976151 13 1 0 1.524423 2.290395 -0.394881 14 1 0 0.932478 -2.476877 0.449795 15 6 0 -0.242454 0.630582 -1.124186 16 1 0 0.148811 1.205522 -1.966970 17 6 0 -0.378528 -0.771562 -1.050808 18 1 0 -0.068479 -1.489367 -1.815438 19 6 0 -1.565208 -1.060471 -0.206234 20 6 0 -1.313081 1.200118 -0.261983 21 8 0 -2.109111 0.170617 0.245532 22 8 0 -1.630895 2.333302 0.069236 23 8 0 -2.144138 -2.074133 0.149996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297210 0.8673445 0.6668490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8192062968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.016551 -0.000694 -0.023041 Ang= -3.25 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 6.96D-02 DF= -2.93D-06 DXR= 4.74D-02 DFR= 2.25D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.70D-04 Max=2.82D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.52D-05 Max=6.48D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.49D-05 Max=2.15D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-07 Max=9.00D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.79D-07 Max=2.02D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.10D-08 Max=3.76D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.69D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.29D-09 Max=1.56D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -8.50D-04 DF= -1.27D-10 DXR= 8.50D-04 DFR= 7.23D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.33D-06 Max=2.34D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.06D-07 Max=5.78D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-08 Max=1.95D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.32D-09 Max=4.26D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.88D-10 Max=1.36D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-10 Max=4.14D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.27D-11 Max=7.54D-10 NDo= 1 Linear equations converged to 2.785D-10 2.785D-09 after 7 iterations. SCF Done: E(RAM1) = -0.486498662301E-01 a.u. after 5 cycles Convg = 0.3815D-07 26 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005708057 -0.000680257 -0.008369284 2 6 0.000457133 -0.003072815 -0.001391963 3 6 -0.000073269 -0.003282435 0.001721652 4 6 -0.006456965 0.006717677 0.005683789 5 1 -0.000013473 -0.000298612 0.000136962 6 1 -0.000085894 0.000324699 -0.000004806 7 6 -0.001006431 0.000968709 0.000532222 8 1 0.000330948 -0.000152066 -0.000045910 9 1 -0.000060182 -0.000229265 0.000821887 10 6 0.001154058 -0.001060449 -0.001699297 11 1 0.000465135 -0.000336834 -0.000511007 12 1 -0.000355440 0.000597343 0.000151885 13 1 -0.001110126 -0.000968770 0.000437973 14 1 0.000490182 0.001976038 0.000609079 15 6 0.005655048 -0.001722976 -0.003103229 16 1 0.001594408 0.000506800 -0.000303059 17 6 -0.000114949 0.000514844 0.005135232 18 1 -0.002458843 -0.002514810 0.000221057 19 6 -0.002993715 0.002132872 -0.001018460 20 6 -0.005539311 0.005703104 0.008234704 21 8 0.005897659 -0.006086176 -0.010473019 22 8 0.000668150 -0.000314375 0.000750139 23 8 -0.002152180 0.001277753 0.002483452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010473019 RMS 0.003165352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007924348 RMS 0.001422690 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 --- -0.06482 0.00076 0.00616 0.00890 0.00984 Eigenvalues --- 0.01167 0.01272 0.01370 0.01852 0.02055 Eigenvalues --- 0.02144 0.02798 0.02855 0.03160 0.03325 Eigenvalues --- 0.03554 0.03627 0.03908 0.04055 0.04213 Eigenvalues --- 0.04564 0.04683 0.04948 0.05430 0.06336 Eigenvalues --- 0.06738 0.07200 0.07319 0.08146 0.08539 Eigenvalues --- 0.09091 0.09649 0.09862 0.10066 0.11461 Eigenvalues --- 0.12398 0.13704 0.14860 0.17520 0.21299 Eigenvalues --- 0.25744 0.29290 0.31498 0.33298 0.35956 Eigenvalues --- 0.37621 0.40097 0.40128 0.40265 0.40485 Eigenvalues --- 0.40700 0.41050 0.41361 0.42197 0.43815 Eigenvalues --- 0.44989 0.46140 0.53221 0.57052 0.63241 Eigenvalues --- 0.75590 0.94498 0.96403 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 0.60868 0.55974 -0.13875 0.12720 -0.12598 D29 D30 D73 D35 R1 1 -0.12237 -0.12189 0.11677 0.11542 -0.11499 RFO step: Lambda0=1.174490952D-04 Lambda=-3.30136878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05966691 RMS(Int)= 0.00162376 Iteration 2 RMS(Cart)= 0.00205596 RMS(Int)= 0.00037200 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00037199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63177 -0.00249 0.00000 -0.00217 -0.00187 2.62991 R2 2.62863 0.00782 0.00000 0.01576 0.01630 2.64492 R3 2.07864 0.00019 0.00000 -0.00002 -0.00002 2.07861 R4 2.81502 0.00027 0.00000 0.00028 -0.00012 2.81491 R5 2.08552 -0.00085 0.00000 -0.00182 -0.00182 2.08370 R6 4.18407 -0.00261 0.00000 -0.12272 -0.12275 4.06132 R7 2.63846 -0.00429 0.00000 -0.01384 -0.01365 2.62482 R8 2.81300 0.00121 0.00000 0.00083 0.00068 2.81367 R9 2.08170 0.00012 0.00000 0.00194 0.00194 2.08364 R10 4.09547 0.00291 0.00000 0.02787 0.02798 4.12345 R11 2.07801 -0.00007 0.00000 -0.00006 -0.00006 2.07794 R12 2.12460 -0.00007 0.00000 -0.00056 -0.00056 2.12404 R13 2.12772 -0.00008 0.00000 0.00005 0.00005 2.12776 R14 2.88093 -0.00025 0.00000 -0.00466 -0.00534 2.87559 R15 2.12321 -0.00037 0.00000 0.00038 0.00038 2.12359 R16 2.12853 -0.00009 0.00000 -0.00070 -0.00070 2.12783 R17 2.06485 0.00021 0.00000 -0.00028 -0.00028 2.06457 R18 2.66572 -0.00226 0.00000 -0.00358 -0.00338 2.66235 R19 2.81183 0.00276 0.00000 -0.00631 -0.00625 2.80557 R20 2.06667 -0.00126 0.00000 -0.00182 -0.00182 2.06485 R21 2.80609 0.00153 0.00000 0.00913 0.00908 2.81517 R22 2.68281 -0.00553 0.00000 -0.03827 -0.03832 2.64449 R23 2.30637 -0.00319 0.00000 -0.00067 -0.00067 2.30570 R24 2.63961 0.00792 0.00000 0.04360 0.04361 2.68321 R25 2.31043 -0.00049 0.00000 -0.00704 -0.00704 2.30339 A1 2.06445 -0.00069 0.00000 -0.00368 -0.00440 2.06005 A2 2.10128 0.00051 0.00000 0.00961 0.00995 2.11123 A3 2.10193 0.00025 0.00000 -0.00403 -0.00373 2.09820 A4 2.10220 0.00023 0.00000 -0.00696 -0.00729 2.09492 A5 2.09582 -0.00016 0.00000 0.00677 0.00685 2.10267 A6 1.61697 -0.00124 0.00000 -0.00399 -0.00423 1.61274 A7 2.01532 0.00039 0.00000 0.00249 0.00280 2.01811 A8 1.72131 0.00012 0.00000 0.02945 0.02928 1.75059 A9 1.72661 -0.00005 0.00000 -0.03143 -0.03105 1.69556 A10 2.07580 0.00015 0.00000 0.00927 0.00892 2.08472 A11 2.10623 -0.00057 0.00000 -0.00414 -0.00367 2.10256 A12 1.65500 -0.00092 0.00000 -0.01589 -0.01629 1.63871 A13 2.03232 0.00047 0.00000 -0.00758 -0.00767 2.02465 A14 1.73051 -0.00010 0.00000 -0.00261 -0.00249 1.72802 A15 1.67536 0.00090 0.00000 0.02503 0.02536 1.70071 A16 2.05836 -0.00007 0.00000 0.00132 0.00051 2.05886 A17 2.10321 0.00035 0.00000 -0.00473 -0.00435 2.09886 A18 2.11069 -0.00031 0.00000 0.00229 0.00267 2.11336 A19 1.92774 -0.00037 0.00000 -0.00543 -0.00493 1.92281 A20 1.87823 -0.00009 0.00000 -0.00280 -0.00224 1.87598 A21 1.98096 0.00046 0.00000 0.00002 -0.00173 1.97922 A22 1.84686 0.00031 0.00000 0.00670 0.00643 1.85329 A23 1.91657 -0.00021 0.00000 0.00603 0.00648 1.92304 A24 1.90820 -0.00009 0.00000 -0.00425 -0.00366 1.90454 A25 1.96962 0.00053 0.00000 0.01066 0.00910 1.97872 A26 1.92642 0.00015 0.00000 -0.00297 -0.00240 1.92402 A27 1.87306 -0.00026 0.00000 -0.00310 -0.00278 1.87028 A28 1.92831 -0.00059 0.00000 -0.00688 -0.00654 1.92177 A29 1.90002 0.00015 0.00000 0.00583 0.00641 1.90643 A30 1.86224 0.00000 0.00000 -0.00406 -0.00430 1.85794 A31 1.49275 0.00155 0.00000 0.03648 0.03683 1.52957 A32 1.90868 -0.00138 0.00000 -0.03942 -0.04006 1.86862 A33 1.79140 -0.00073 0.00000 -0.02425 -0.02386 1.76755 A34 2.21139 -0.00041 0.00000 -0.00889 -0.00888 2.20251 A35 2.09808 -0.00074 0.00000 0.00556 0.00566 2.10374 A36 1.85554 0.00126 0.00000 0.01467 0.01423 1.86977 A37 1.82497 0.00259 0.00000 0.05300 0.05257 1.87754 A38 1.62260 -0.00176 0.00000 -0.03694 -0.03677 1.58583 A39 1.72554 -0.00168 0.00000 -0.00834 -0.00805 1.71749 A40 2.20022 0.00023 0.00000 -0.00270 -0.00248 2.19774 A41 1.87556 -0.00041 0.00000 -0.01016 -0.01003 1.86553 A42 2.09039 0.00064 0.00000 0.01067 0.01042 2.10081 A43 1.89488 0.00242 0.00000 0.01239 0.01192 1.90680 A44 2.35559 0.00052 0.00000 -0.00304 -0.00282 2.35277 A45 2.03264 -0.00293 0.00000 -0.00927 -0.00904 2.02360 A46 1.91609 -0.00285 0.00000 -0.01758 -0.01789 1.89821 A47 2.34449 0.00041 0.00000 0.01781 0.01796 2.36245 A48 2.02255 0.00245 0.00000 -0.00027 -0.00012 2.02243 A49 1.88091 -0.00039 0.00000 0.00298 0.00239 1.88330 D1 -0.59316 0.00104 0.00000 -0.00627 -0.00614 -0.59930 D2 2.95888 -0.00037 0.00000 -0.01331 -0.01346 2.94542 D3 1.18029 0.00046 0.00000 0.02465 0.02429 1.20459 D4 2.73600 0.00054 0.00000 -0.01713 -0.01693 2.71908 D5 0.00486 -0.00087 0.00000 -0.02417 -0.02425 -0.01939 D6 -1.77373 -0.00004 0.00000 0.01379 0.01351 -1.76022 D7 0.04860 -0.00065 0.00000 -0.03737 -0.03736 0.01124 D8 -2.93619 -0.00041 0.00000 -0.02958 -0.02950 -2.96569 D9 3.00255 -0.00012 0.00000 -0.02499 -0.02513 2.97742 D10 0.01776 0.00012 0.00000 -0.01720 -0.01727 0.00049 D11 2.61608 -0.00056 0.00000 0.08626 0.08587 2.70194 D12 -1.65888 -0.00044 0.00000 0.08980 0.08967 -1.56921 D13 0.45501 -0.00033 0.00000 0.08250 0.08243 0.53743 D14 -0.91795 0.00067 0.00000 0.09409 0.09391 -0.82405 D15 1.09027 0.00078 0.00000 0.09763 0.09771 1.18799 D16 -3.07903 0.00089 0.00000 0.09033 0.09047 -2.98856 D17 0.90149 0.00078 0.00000 0.07450 0.07475 0.97624 D18 2.90972 0.00090 0.00000 0.07804 0.07856 2.98827 D19 -1.25958 0.00101 0.00000 0.07074 0.07131 -1.18827 D20 -1.15560 -0.00071 0.00000 0.03940 0.04012 -1.11549 D21 1.08714 -0.00041 0.00000 0.03719 0.03721 1.12434 D22 -3.08856 -0.00039 0.00000 0.03899 0.03956 -3.04900 D23 0.96216 -0.00070 0.00000 0.03578 0.03617 0.99833 D24 -3.07829 -0.00041 0.00000 0.03357 0.03326 -3.04503 D25 -0.97081 -0.00039 0.00000 0.03537 0.03562 -0.93519 D26 3.01557 -0.00028 0.00000 0.03797 0.03818 3.05375 D27 -1.02487 0.00002 0.00000 0.03576 0.03527 -0.98961 D28 1.08261 0.00004 0.00000 0.03756 0.03762 1.12023 D29 0.60668 -0.00031 0.00000 0.00479 0.00474 0.61142 D30 -2.69242 -0.00049 0.00000 -0.00370 -0.00385 -2.69627 D31 -2.93870 -0.00007 0.00000 -0.00375 -0.00371 -2.94241 D32 0.04538 -0.00025 0.00000 -0.01224 -0.01230 0.03308 D33 -1.19519 0.00031 0.00000 0.01515 0.01542 -1.17978 D34 1.78889 0.00013 0.00000 0.00667 0.00683 1.79572 D35 -0.69155 0.00038 0.00000 0.07004 0.07006 -0.62149 D36 -2.85868 0.00065 0.00000 0.07348 0.07379 -2.78489 D37 1.40158 0.00072 0.00000 0.08163 0.08170 1.48328 D38 2.83704 0.00039 0.00000 0.07765 0.07745 2.91449 D39 0.66991 0.00065 0.00000 0.08109 0.08118 0.75109 D40 -1.35302 0.00072 0.00000 0.08924 0.08909 -1.26393 D41 1.06674 -0.00071 0.00000 0.05234 0.05178 1.11852 D42 -1.10039 -0.00045 0.00000 0.05578 0.05551 -1.04488 D43 -3.12332 -0.00038 0.00000 0.06393 0.06342 -3.05990 D44 -1.32788 0.00107 0.00000 0.06265 0.06231 -1.26557 D45 0.89638 0.00099 0.00000 0.06035 0.05935 0.95573 D46 2.86123 0.00153 0.00000 0.05009 0.05007 2.91130 D47 2.85467 0.00116 0.00000 0.05735 0.05735 2.91202 D48 -1.20425 0.00108 0.00000 0.05504 0.05438 -1.14986 D49 0.76060 0.00162 0.00000 0.04479 0.04511 0.80571 D50 0.79410 0.00048 0.00000 0.05975 0.05966 0.85375 D51 3.01836 0.00040 0.00000 0.05744 0.05669 3.07506 D52 -1.29997 0.00094 0.00000 0.04719 0.04742 -1.25256 D53 0.16198 -0.00020 0.00000 -0.10643 -0.10653 0.05545 D54 2.32808 -0.00006 0.00000 -0.10771 -0.10800 2.22008 D55 -1.91557 -0.00030 0.00000 -0.11312 -0.11317 -2.02874 D56 -2.00516 0.00012 0.00000 -0.10396 -0.10377 -2.10893 D57 0.16093 0.00026 0.00000 -0.10524 -0.10524 0.05569 D58 2.20047 0.00002 0.00000 -0.11064 -0.11041 2.09006 D59 2.25896 -0.00008 0.00000 -0.11299 -0.11308 2.14589 D60 -1.85813 0.00006 0.00000 -0.11427 -0.11454 -1.97267 D61 0.18141 -0.00018 0.00000 -0.11967 -0.11972 0.06169 D62 0.14940 0.00004 0.00000 -0.05710 -0.05742 0.09198 D63 -1.67963 0.00012 0.00000 -0.05064 -0.05077 -1.73039 D64 1.97149 -0.00095 0.00000 -0.04912 -0.04942 1.92207 D65 1.87971 0.00080 0.00000 -0.04462 -0.04490 1.83482 D66 0.05069 0.00088 0.00000 -0.03816 -0.03825 0.01244 D67 -2.58138 -0.00019 0.00000 -0.03664 -0.03690 -2.61828 D68 -1.77311 0.00087 0.00000 -0.01896 -0.01941 -1.79252 D69 2.68105 0.00096 0.00000 -0.01250 -0.01276 2.66829 D70 0.04898 -0.00011 0.00000 -0.01098 -0.01141 0.03757 D71 -2.06220 0.00186 0.00000 0.09096 0.09118 -1.97102 D72 1.09152 0.00104 0.00000 0.09496 0.09542 1.18694 D73 2.61206 0.00063 0.00000 0.06075 0.06046 2.67252 D74 -0.51740 -0.00019 0.00000 0.06476 0.06470 -0.45270 D75 -0.05839 0.00050 0.00000 0.04248 0.04206 -0.01633 D76 3.09534 -0.00032 0.00000 0.04649 0.04630 -3.14155 D77 1.86720 0.00185 0.00000 0.02919 0.02858 1.89578 D78 -1.28791 0.00189 0.00000 0.03715 0.03692 -1.25099 D79 -0.02495 -0.00019 0.00000 -0.02224 -0.02246 -0.04741 D80 3.10313 -0.00016 0.00000 -0.01428 -0.01412 3.08901 D81 -2.69502 -0.00107 0.00000 -0.01673 -0.01720 -2.71223 D82 0.43305 -0.00104 0.00000 -0.00877 -0.00886 0.42419 D83 -0.01181 0.00046 0.00000 0.04875 0.04883 0.03702 D84 3.14047 0.00041 0.00000 0.04244 0.04223 -3.10049 D85 0.04285 -0.00064 0.00000 -0.05670 -0.05633 -0.01348 D86 -3.10839 0.00000 0.00000 -0.05972 -0.05947 3.11533 Item Value Threshold Converged? Maximum Force 0.007924 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.243537 0.001800 NO RMS Displacement 0.059714 0.001200 NO Predicted change in Energy=-2.183934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802844 -2.262586 0.679683 2 6 0 0.472047 -1.888867 -0.619431 3 6 0 -0.849413 -0.703352 1.421533 4 6 0 0.123605 -1.643591 1.735358 5 1 0 1.681001 -2.893697 0.880783 6 1 0 0.464064 -1.784195 2.771427 7 6 0 -0.932535 -1.523978 -0.955393 8 1 0 -0.952503 -0.839352 -1.846603 9 1 0 -1.460528 -2.466742 -1.271954 10 6 0 -1.688116 -0.895576 0.206401 11 1 0 -2.141799 0.082161 -0.111457 12 1 0 -2.545314 -1.565397 0.496965 13 1 0 -1.276479 -0.057398 2.206464 14 1 0 1.098693 -2.206285 -1.469364 15 6 0 0.585319 0.733498 0.622606 16 1 0 0.904094 0.918661 1.651051 17 6 0 1.328333 0.066676 -0.371449 18 1 0 2.323328 -0.366941 -0.245386 19 6 0 0.921391 0.650165 -1.680349 20 6 0 -0.315585 1.687983 -0.071297 21 8 0 -0.086720 1.597625 -1.469710 22 8 0 -1.154313 2.500063 0.279112 23 8 0 1.267608 0.487716 -2.838990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391686 0.000000 3 C 2.389876 2.705040 0.000000 4 C 1.399633 2.393033 1.388993 0.000000 5 H 1.099955 2.172992 3.390135 2.172221 0.000000 6 H 2.172331 3.392483 2.171556 1.099600 2.507282 7 C 2.496108 1.489585 2.515971 2.893075 3.475376 8 H 3.389537 2.153317 3.272589 3.825605 4.312112 9 H 2.995567 2.120040 3.276870 3.497282 3.832201 10 C 2.880555 2.516928 1.488932 2.485874 3.974698 11 H 3.846384 3.312881 2.153451 3.394261 4.945106 12 H 3.424854 3.233487 2.115189 2.943274 4.446733 13 H 3.393745 3.794378 1.102614 2.167530 4.306821 14 H 2.170046 1.102645 3.796210 3.396714 2.516905 15 C 3.004512 2.903840 2.182036 2.664948 3.797857 16 H 3.327783 3.636477 2.399665 2.679814 3.966229 17 C 2.608923 2.149156 2.924091 2.969010 3.233616 18 H 2.600211 2.425575 3.599734 3.223657 2.839954 19 C 3.750723 2.788215 3.819611 4.191042 4.437945 20 C 4.173949 3.703333 2.869146 3.815269 5.087691 21 O 4.506933 3.631917 3.772994 4.563133 5.368578 22 O 5.164664 4.766040 3.414669 4.574232 6.123207 23 O 4.490126 3.347762 4.904333 5.174541 5.043963 6 7 8 9 10 6 H 0.000000 7 C 3.988406 0.000000 8 H 4.921950 1.123996 0.000000 9 H 4.529774 1.125963 1.799086 0.000000 10 C 3.464228 1.521695 2.181539 2.169307 0.000000 11 H 4.311012 2.180420 2.296594 2.882324 1.123758 12 H 3.778546 2.170741 2.925149 2.262356 1.126000 13 H 2.516049 3.502355 4.140503 4.235352 2.207315 14 H 4.308738 2.203541 2.493635 2.580004 3.506059 15 C 3.312237 3.144861 3.306923 4.244571 2.827651 16 H 2.958766 4.016620 4.332567 5.059283 3.478221 17 C 3.748380 2.825366 2.863420 3.873869 3.218509 18 H 3.816626 3.527533 3.676702 4.447536 4.071272 19 C 5.094464 2.947795 2.399537 3.944038 3.571928 20 C 4.554663 3.388059 3.153537 4.473725 2.938662 21 O 5.452276 3.274802 2.613519 4.294827 3.404390 22 O 5.213986 4.214984 3.963721 5.212363 3.438110 23 O 6.106066 3.526397 2.770349 4.315918 4.463654 11 12 13 14 15 11 H 0.000000 12 H 1.802067 0.000000 13 H 2.478106 2.608906 0.000000 14 H 4.193052 4.189985 4.875538 0.000000 15 C 2.898320 3.886073 2.569127 3.644477 0.000000 16 H 3.617130 4.404642 2.452768 4.420424 1.092521 17 C 3.479893 4.292196 3.666889 2.534661 1.408852 18 H 4.489654 5.068635 4.366463 2.526072 2.232723 19 C 3.488150 4.654831 4.520906 2.869713 2.328839 20 C 2.432146 3.984858 3.026197 4.372653 1.484645 21 O 2.892203 4.462869 4.203437 3.984336 2.361385 22 O 2.640819 4.302361 3.204718 5.502992 2.503010 23 O 4.384971 5.466465 5.676807 3.026888 3.536746 16 17 18 19 20 16 H 0.000000 17 C 2.235254 0.000000 18 H 2.695083 1.092672 0.000000 19 C 3.342247 1.489725 2.249233 0.000000 20 C 2.246320 2.328345 3.349161 2.279523 0.000000 21 O 3.343928 2.356343 3.341679 1.399406 1.419896 22 O 2.935998 3.536684 4.537488 3.401494 1.218903 23 O 4.525298 2.503941 2.927758 1.220125 3.406943 21 22 23 21 O 0.000000 22 O 2.238868 0.000000 23 O 2.222842 4.431456 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 2.249086 -0.874615 -0.594357 2 6 0 1.258959 -1.384348 0.240276 3 6 0 1.482585 1.302780 0.024463 4 6 0 2.359560 0.515771 -0.710951 5 1 0 2.814185 -1.533454 -1.270000 6 1 0 3.011303 0.957344 -1.478651 7 6 0 0.886277 -0.656777 1.485512 8 1 0 -0.167935 -0.910295 1.781711 9 1 0 1.545955 -1.041959 2.312707 10 6 0 1.052676 0.851880 1.376789 11 1 0 0.099771 1.368097 1.673981 12 1 0 1.840311 1.191642 2.106219 13 1 0 1.403082 2.384779 -0.172299 14 1 0 1.012211 -2.458902 0.223734 15 6 0 -0.269275 0.678450 -1.116799 16 1 0 0.107716 1.286848 -1.942228 17 6 0 -0.311542 -0.729067 -1.072358 18 1 0 0.038188 -1.405945 -1.855593 19 6 0 -1.476158 -1.100363 -0.220838 20 6 0 -1.370203 1.176452 -0.254174 21 8 0 -2.071836 0.063107 0.279004 22 8 0 -1.790697 2.274214 0.068052 23 8 0 -1.997038 -2.152214 0.112325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251679 0.8800318 0.6748214 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7686341257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.024985 0.001786 -0.025720 Ang= -4.11 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 3.88D-02 DF= -4.07D-07 DXR= 2.69D-02 DFR= 7.26D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.56D-04 Max=1.29D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.58D-05 Max=3.84D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.21D-06 Max=1.35D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.65D-06 Max=3.88D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.67D-07 Max=5.28D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-07 Max=1.45D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.52D-08 Max=4.29D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.23D-09 Max=9.53D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.52D-10 Max=7.92D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -5.97D-04 DF= -2.01D-11 DXR= 5.97D-04 DFR= 3.56D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.82D-07 Max=3.07D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-08 Max=2.07D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.49D-09 Max=3.88D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-09 Max=7.57D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-10 Max=2.57D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=5.57D-11 Max=6.08D-10 NDo= 1 Linear equations converged to 9.309D-11 9.309D-10 after 6 iterations. SCF Done: E(RAM1) = -0.499383874702E-01 a.u. after 5 cycles Convg = 0.1797D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160065 -0.000392516 0.004956701 2 6 0.000421478 -0.000520988 -0.003538863 3 6 -0.004572524 0.002806225 0.000266584 4 6 0.004856986 -0.003734953 -0.000308986 5 1 -0.000298109 -0.000001987 -0.000238136 6 1 0.000067159 0.000224691 -0.000107385 7 6 -0.000739435 -0.000626364 -0.000033551 8 1 -0.000306607 0.000083609 0.000027327 9 1 0.000054490 -0.000127788 0.000072171 10 6 -0.000438469 0.000878403 -0.000625945 11 1 -0.000096270 -0.000052600 -0.000186276 12 1 -0.000278301 0.000007051 -0.000173807 13 1 -0.000119269 -0.000059653 -0.000298541 14 1 0.000014808 -0.000588296 -0.000182480 15 6 -0.000092767 -0.002197124 0.002661698 16 1 0.000370386 0.000388201 -0.000143322 17 6 0.001829902 0.001910858 -0.001061403 18 1 0.000371091 0.000271269 0.000029825 19 6 0.002448118 -0.003105854 -0.000159485 20 6 0.002301375 0.000241391 -0.005816687 21 8 -0.006074302 0.005543287 0.007355779 22 8 -0.001325294 0.000775290 0.000130244 23 8 0.001765619 -0.001722153 -0.002625464 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355779 RMS 0.002153496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007009753 RMS 0.000994327 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 --- -0.06470 0.00009 0.00630 0.00890 0.00986 Eigenvalues --- 0.01166 0.01272 0.01369 0.01852 0.02062 Eigenvalues --- 0.02155 0.02794 0.02853 0.03154 0.03326 Eigenvalues --- 0.03559 0.03622 0.03904 0.04059 0.04217 Eigenvalues --- 0.04555 0.04676 0.04936 0.05395 0.06319 Eigenvalues --- 0.06733 0.07195 0.07294 0.08129 0.08502 Eigenvalues --- 0.09110 0.09672 0.09892 0.10174 0.11449 Eigenvalues --- 0.12356 0.13614 0.14862 0.17388 0.21615 Eigenvalues --- 0.25754 0.29146 0.31112 0.33119 0.36014 Eigenvalues --- 0.37565 0.40096 0.40127 0.40252 0.40454 Eigenvalues --- 0.40695 0.41049 0.41357 0.42163 0.43800 Eigenvalues --- 0.44789 0.46035 0.53039 0.56920 0.63179 Eigenvalues --- 0.75414 0.94482 0.96462 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.60896 -0.55837 0.13869 -0.12663 0.12531 D29 D30 D73 R1 D35 1 0.12273 0.12260 -0.11858 0.11661 -0.11608 RFO step: Lambda0=1.524514397D-06 Lambda=-1.61433410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07851123 RMS(Int)= 0.00264128 Iteration 2 RMS(Cart)= 0.00324762 RMS(Int)= 0.00063321 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00063320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62991 0.00350 0.00000 0.02019 0.02049 2.65040 R2 2.64492 -0.00173 0.00000 -0.00842 -0.00779 2.63713 R3 2.07861 -0.00028 0.00000 -0.00192 -0.00192 2.07669 R4 2.81491 0.00138 0.00000 0.00051 0.00035 2.81526 R5 2.08370 0.00032 0.00000 0.00016 0.00016 2.08386 R6 4.06132 0.00202 0.00000 -0.03306 -0.03315 4.02816 R7 2.62482 0.00501 0.00000 0.01803 0.01832 2.64313 R8 2.81367 0.00107 0.00000 -0.00217 -0.00222 2.81145 R9 2.08364 -0.00020 0.00000 -0.00136 -0.00136 2.08228 R10 4.12345 0.00073 0.00000 0.02743 0.02731 4.15076 R11 2.07794 -0.00011 0.00000 -0.00085 -0.00085 2.07709 R12 2.12404 0.00003 0.00000 -0.00063 -0.00063 2.12341 R13 2.12776 0.00006 0.00000 0.00107 0.00107 2.12883 R14 2.87559 0.00063 0.00000 0.00058 0.00031 2.87590 R15 2.12359 0.00005 0.00000 0.00121 0.00121 2.12481 R16 2.12783 0.00016 0.00000 0.00074 0.00074 2.12857 R17 2.06457 0.00004 0.00000 -0.00162 -0.00162 2.06295 R18 2.66235 0.00153 0.00000 -0.00132 -0.00173 2.66061 R19 2.80557 0.00182 0.00000 0.00888 0.00883 2.81441 R20 2.06485 0.00023 0.00000 0.00188 0.00188 2.06673 R21 2.81517 0.00029 0.00000 0.00023 0.00025 2.81542 R22 2.64449 0.00701 0.00000 0.06033 0.06039 2.70488 R23 2.30570 0.00322 0.00000 0.00012 0.00012 2.30582 R24 2.68321 -0.00497 0.00000 -0.05876 -0.05873 2.62448 R25 2.30339 0.00147 0.00000 0.00728 0.00728 2.31068 A1 2.06005 -0.00003 0.00000 -0.00257 -0.00328 2.05677 A2 2.11123 -0.00019 0.00000 -0.00558 -0.00524 2.10599 A3 2.09820 0.00023 0.00000 0.00835 0.00868 2.10688 A4 2.09492 -0.00021 0.00000 -0.01799 -0.01891 2.07601 A5 2.10267 0.00007 0.00000 -0.00391 -0.00382 2.09885 A6 1.61274 -0.00004 0.00000 0.02095 0.02087 1.63361 A7 2.01811 0.00006 0.00000 0.00756 0.00771 2.02582 A8 1.75059 -0.00003 0.00000 0.01896 0.01848 1.76907 A9 1.69556 0.00027 0.00000 -0.00380 -0.00320 1.69237 A10 2.08472 -0.00009 0.00000 0.01552 0.01476 2.09948 A11 2.10256 0.00009 0.00000 -0.00334 -0.00304 2.09952 A12 1.63871 -0.00045 0.00000 -0.02497 -0.02508 1.61364 A13 2.02465 0.00005 0.00000 -0.00475 -0.00443 2.02022 A14 1.72802 0.00038 0.00000 -0.00406 -0.00462 1.72340 A15 1.70071 -0.00006 0.00000 0.01107 0.01173 1.71244 A16 2.05886 0.00008 0.00000 0.00074 0.00002 2.05888 A17 2.09886 0.00004 0.00000 0.00850 0.00882 2.10769 A18 2.11336 -0.00011 0.00000 -0.00954 -0.00917 2.10420 A19 1.92281 0.00000 0.00000 0.00729 0.00817 1.93098 A20 1.87598 -0.00022 0.00000 -0.01116 -0.01030 1.86568 A21 1.97922 0.00058 0.00000 0.00102 -0.00180 1.97742 A22 1.85329 0.00010 0.00000 0.00630 0.00590 1.85919 A23 1.92304 -0.00046 0.00000 -0.00369 -0.00303 1.92002 A24 1.90454 -0.00004 0.00000 0.00037 0.00133 1.90587 A25 1.97872 -0.00027 0.00000 0.00479 0.00220 1.98092 A26 1.92402 0.00030 0.00000 -0.00122 -0.00035 1.92367 A27 1.87028 0.00013 0.00000 0.00273 0.00344 1.87371 A28 1.92177 0.00005 0.00000 -0.00141 -0.00091 1.92086 A29 1.90643 -0.00009 0.00000 0.00075 0.00177 1.90820 A30 1.85794 -0.00012 0.00000 -0.00622 -0.00661 1.85134 A31 1.52957 0.00020 0.00000 0.03349 0.03457 1.56415 A32 1.86862 0.00038 0.00000 -0.00718 -0.00955 1.85907 A33 1.76755 -0.00019 0.00000 -0.03576 -0.03516 1.73238 A34 2.20251 0.00003 0.00000 -0.00237 -0.00232 2.20019 A35 2.10374 -0.00023 0.00000 0.01092 0.01118 2.11492 A36 1.86977 -0.00001 0.00000 -0.00588 -0.00605 1.86372 A37 1.87754 -0.00034 0.00000 0.01667 0.01432 1.89186 A38 1.58583 0.00006 0.00000 -0.01316 -0.01233 1.57350 A39 1.71749 0.00012 0.00000 0.01048 0.01165 1.72915 A40 2.19774 0.00006 0.00000 0.00297 0.00332 2.20105 A41 1.86553 -0.00006 0.00000 0.00357 0.00348 1.86901 A42 2.10081 0.00009 0.00000 -0.01339 -0.01363 2.08718 A43 1.90680 -0.00133 0.00000 -0.01296 -0.01322 1.89358 A44 2.35277 -0.00116 0.00000 0.00038 0.00050 2.35327 A45 2.02360 0.00249 0.00000 0.01261 0.01273 2.03633 A46 1.89821 0.00123 0.00000 0.02149 0.02112 1.91933 A47 2.36245 -0.00029 0.00000 -0.01975 -0.01958 2.34287 A48 2.02243 -0.00094 0.00000 -0.00167 -0.00148 2.02095 A49 1.88330 0.00020 0.00000 -0.00525 -0.00555 1.87775 D1 -0.59930 0.00003 0.00000 -0.03093 -0.03051 -0.62981 D2 2.94542 0.00025 0.00000 0.00830 0.00803 2.95345 D3 1.20459 -0.00006 0.00000 0.00064 -0.00024 1.20435 D4 2.71908 -0.00005 0.00000 -0.03310 -0.03245 2.68663 D5 -0.01939 0.00016 0.00000 0.00613 0.00609 -0.01330 D6 -1.76022 -0.00014 0.00000 -0.00153 -0.00218 -1.76240 D7 0.01124 0.00015 0.00000 -0.01097 -0.01086 0.00038 D8 -2.96569 0.00007 0.00000 -0.00801 -0.00776 -2.97345 D9 2.97742 0.00018 0.00000 -0.01027 -0.01039 2.96703 D10 0.00049 0.00011 0.00000 -0.00732 -0.00728 -0.00680 D11 2.70194 0.00003 0.00000 0.11087 0.11023 2.81218 D12 -1.56921 0.00003 0.00000 0.11596 0.11572 -1.45349 D13 0.53743 0.00020 0.00000 0.10936 0.10924 0.64667 D14 -0.82405 -0.00017 0.00000 0.07126 0.07102 -0.75302 D15 1.18799 -0.00016 0.00000 0.07636 0.07651 1.26450 D16 -2.98856 0.00000 0.00000 0.06975 0.07003 -2.91853 D17 0.97624 0.00015 0.00000 0.07930 0.07979 1.05603 D18 2.98827 0.00015 0.00000 0.08439 0.08527 3.07355 D19 -1.18827 0.00032 0.00000 0.07779 0.07879 -1.10948 D20 -1.11549 0.00013 0.00000 0.08934 0.08954 -1.02595 D21 1.12434 0.00013 0.00000 0.09158 0.09179 1.21613 D22 -3.04900 0.00025 0.00000 0.07669 0.07684 -2.97217 D23 0.99833 -0.00009 0.00000 0.07882 0.07854 1.07687 D24 -3.04503 -0.00009 0.00000 0.08107 0.08079 -2.96424 D25 -0.93519 0.00003 0.00000 0.06618 0.06584 -0.86935 D26 3.05375 0.00003 0.00000 0.09018 0.09018 -3.13926 D27 -0.98961 0.00003 0.00000 0.09242 0.09243 -0.89718 D28 1.12023 0.00015 0.00000 0.07754 0.07748 1.19771 D29 0.61142 -0.00017 0.00000 -0.02124 -0.02157 0.58985 D30 -2.69627 -0.00008 0.00000 -0.02243 -0.02289 -2.71915 D31 -2.94241 0.00000 0.00000 -0.00182 -0.00179 -2.94420 D32 0.03308 0.00009 0.00000 -0.00301 -0.00310 0.02998 D33 -1.17978 -0.00033 0.00000 -0.00473 -0.00380 -1.18358 D34 1.79572 -0.00024 0.00000 -0.00591 -0.00512 1.79060 D35 -0.62149 0.00035 0.00000 0.09943 0.09934 -0.52215 D36 -2.78489 0.00025 0.00000 0.09871 0.09919 -2.68570 D37 1.48328 0.00017 0.00000 0.10519 0.10529 1.58858 D38 2.91449 0.00018 0.00000 0.08080 0.08036 2.99485 D39 0.75109 0.00008 0.00000 0.08008 0.08021 0.83130 D40 -1.26393 -0.00001 0.00000 0.08656 0.08631 -1.17762 D41 1.11852 0.00003 0.00000 0.07160 0.07062 1.18913 D42 -1.04488 -0.00007 0.00000 0.07088 0.07047 -0.97442 D43 -3.05990 -0.00016 0.00000 0.07736 0.07657 -2.98333 D44 -1.26557 0.00006 0.00000 0.08652 0.08608 -1.17949 D45 0.95573 0.00023 0.00000 0.09457 0.09420 1.04993 D46 2.91130 0.00028 0.00000 0.07093 0.07073 2.98203 D47 2.91202 0.00019 0.00000 0.07689 0.07708 2.98910 D48 -1.14986 0.00036 0.00000 0.08493 0.08520 -1.06466 D49 0.80571 0.00040 0.00000 0.06129 0.06173 0.86744 D50 0.85375 0.00006 0.00000 0.08002 0.07986 0.93361 D51 3.07506 0.00023 0.00000 0.08806 0.08798 -3.12015 D52 -1.25256 0.00028 0.00000 0.06442 0.06451 -1.18805 D53 0.05545 -0.00019 0.00000 -0.13516 -0.13521 -0.07975 D54 2.22008 0.00005 0.00000 -0.13434 -0.13475 2.08532 D55 -2.02874 -0.00012 0.00000 -0.14223 -0.14223 -2.17097 D56 -2.10893 -0.00027 0.00000 -0.14266 -0.14229 -2.25122 D57 0.05569 -0.00003 0.00000 -0.14183 -0.14184 -0.08614 D58 2.09006 -0.00020 0.00000 -0.14972 -0.14931 1.94075 D59 2.14589 -0.00011 0.00000 -0.14838 -0.14847 1.99742 D60 -1.97267 0.00013 0.00000 -0.14756 -0.14802 -2.12069 D61 0.06169 -0.00004 0.00000 -0.15545 -0.15549 -0.09380 D62 0.09198 -0.00048 0.00000 -0.10533 -0.10549 -0.01351 D63 -1.73039 -0.00030 0.00000 -0.10309 -0.10261 -1.83300 D64 1.92207 -0.00051 0.00000 -0.08549 -0.08507 1.83699 D65 1.83482 0.00010 0.00000 -0.06806 -0.06867 1.76615 D66 0.01244 0.00027 0.00000 -0.06582 -0.06579 -0.05334 D67 -2.61828 0.00007 0.00000 -0.04822 -0.04825 -2.66653 D68 -1.79252 -0.00043 0.00000 -0.05945 -0.05969 -1.85221 D69 2.66829 -0.00025 0.00000 -0.05720 -0.05681 2.61148 D70 0.03757 -0.00046 0.00000 -0.03960 -0.03927 -0.00170 D71 -1.97102 0.00004 0.00000 0.07308 0.07478 -1.89624 D72 1.18694 -0.00027 0.00000 0.06746 0.06869 1.25563 D73 2.67252 -0.00002 0.00000 0.05238 0.05275 2.72527 D74 -0.45270 -0.00033 0.00000 0.04676 0.04666 -0.40604 D75 -0.01633 0.00038 0.00000 0.04842 0.04848 0.03216 D76 -3.14155 0.00008 0.00000 0.04280 0.04239 -3.09916 D77 1.89578 0.00013 0.00000 0.04188 0.04042 1.93620 D78 -1.25099 -0.00002 0.00000 0.05215 0.05079 -1.20019 D79 -0.04741 0.00047 0.00000 0.01885 0.01932 -0.02809 D80 3.08901 0.00032 0.00000 0.02912 0.02970 3.11871 D81 -2.71223 0.00029 0.00000 0.02991 0.02999 -2.68224 D82 0.42419 0.00013 0.00000 0.04018 0.04036 0.46455 D83 0.03702 -0.00020 0.00000 0.01161 0.01099 0.04801 D84 -3.10049 -0.00006 0.00000 0.00353 0.00278 -3.09771 D85 -0.01348 -0.00010 0.00000 -0.03655 -0.03609 -0.04957 D86 3.11533 0.00014 0.00000 -0.03240 -0.03149 3.08384 Item Value Threshold Converged? Maximum Force 0.007010 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.330995 0.001800 NO RMS Displacement 0.078476 0.001200 NO Predicted change in Energy=-1.253029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813537 -2.254798 0.710166 2 6 0 0.509032 -1.891464 -0.609817 3 6 0 -0.877069 -0.699231 1.385774 4 6 0 0.097731 -1.638591 1.737473 5 1 0 1.694717 -2.872729 0.932313 6 1 0 0.398693 -1.765497 2.786972 7 6 0 -0.905979 -1.592391 -0.967195 8 1 0 -0.957004 -1.001553 -1.921619 9 1 0 -1.407030 -2.579836 -1.174480 10 6 0 -1.664920 -0.867730 0.135048 11 1 0 -2.023225 0.131350 -0.236075 12 1 0 -2.590692 -1.453277 0.397407 13 1 0 -1.333141 -0.056544 2.155921 14 1 0 1.160677 -2.213386 -1.439114 15 6 0 0.624865 0.722222 0.645360 16 1 0 0.986845 0.860159 1.665986 17 6 0 1.312224 0.071530 -0.396955 18 1 0 2.322181 -0.344471 -0.341887 19 6 0 0.829055 0.663051 -1.676142 20 6 0 -0.281075 1.717467 0.007526 21 8 0 -0.174036 1.638687 -1.374916 22 8 0 -1.058818 2.559208 0.433820 23 8 0 1.092453 0.494415 -2.855566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402530 0.000000 3 C 2.394657 2.706488 0.000000 4 C 1.395510 2.396431 1.398686 0.000000 5 H 1.098939 2.178737 3.397617 2.172957 0.000000 6 H 2.173622 3.400914 2.174361 1.099150 2.519008 7 C 2.491799 1.489772 2.516949 2.885272 3.465692 8 H 3.410532 2.159172 3.322143 3.860988 4.321788 9 H 2.930607 2.112816 3.220626 3.410237 3.761010 10 C 2.897838 2.515735 1.487756 2.503783 3.992846 11 H 3.825741 3.262481 2.152658 3.395002 4.920642 12 H 3.511272 3.288585 2.117064 3.009608 4.545954 13 H 3.395696 3.796029 1.101895 2.173791 4.312313 14 H 2.177528 1.102729 3.798035 3.398669 2.518651 15 C 2.983696 2.901765 2.196486 2.654057 3.761728 16 H 3.262910 3.602640 2.446302 2.653184 3.869601 17 C 2.624159 2.131612 2.926636 2.992539 3.252986 18 H 2.651824 2.398434 3.653200 3.308573 2.899894 19 C 3.769423 2.786577 3.760585 4.181525 4.478298 20 C 4.179805 3.745633 2.845208 3.794646 5.082213 21 O 4.525714 3.676129 3.685312 4.527843 5.400779 22 O 5.172691 4.832785 3.399511 4.545176 6.110351 23 O 4.511143 3.328091 4.826259 5.160929 5.103764 6 7 8 9 10 6 H 0.000000 7 C 3.978178 0.000000 8 H 4.959067 1.123662 0.000000 9 H 4.429095 1.126528 1.803251 0.000000 10 C 3.478100 1.521862 2.179204 2.170870 0.000000 11 H 4.313065 2.180380 2.293764 2.934421 1.124400 12 H 3.839782 2.172498 2.872433 2.267381 1.126389 13 H 2.513562 3.506443 4.202481 4.178998 2.202731 14 H 4.317526 2.208939 2.487151 2.607190 3.503252 15 C 3.290350 3.209556 3.473196 4.282989 2.833987 16 H 2.914893 4.065886 4.485023 5.062850 3.515854 17 C 3.787691 2.830941 2.936920 3.876677 3.166800 18 H 3.938131 3.517006 3.698697 4.426859 4.049474 19 C 5.099259 2.932570 2.453807 3.970901 3.441454 20 C 4.507598 3.506529 3.401699 4.596926 2.935053 21 O 5.407198 3.337939 2.807630 4.399588 3.284029 22 O 5.134660 4.384287 4.270536 5.396077 3.492925 23 O 6.117740 3.451729 2.703784 4.304008 4.289792 11 12 13 14 15 11 H 0.000000 12 H 1.798433 0.000000 13 H 2.496631 2.573843 0.000000 14 H 4.133077 4.245391 4.878050 0.000000 15 C 2.852796 3.890255 2.592694 3.640044 0.000000 16 H 3.634491 4.445228 2.542188 4.372476 1.091666 17 C 3.339863 4.264833 3.678524 2.515930 1.407936 18 H 4.372660 5.090415 4.436589 2.458829 2.234585 19 C 3.239135 4.524723 4.458432 2.905175 2.331215 20 C 2.368586 3.942076 2.978181 4.429789 1.489319 21 O 2.643581 4.305995 4.084623 4.077259 2.357894 22 O 2.696912 4.295113 3.143731 5.586742 2.500811 23 O 4.086685 5.285914 5.594824 3.056661 3.539352 16 17 18 19 20 16 H 0.000000 17 C 2.232383 0.000000 18 H 2.695516 1.093665 0.000000 19 C 3.351652 1.489855 2.241599 0.000000 20 C 2.256787 2.326223 3.339254 2.275724 0.000000 21 O 3.346765 2.370940 3.351293 1.431360 1.388816 22 O 2.930825 3.535614 4.523740 3.407552 1.222758 23 O 4.537549 2.504375 2.921394 1.220187 3.402900 21 22 23 21 O 0.000000 22 O 2.213984 0.000000 23 O 2.259574 4.439751 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 2.314507 -0.650573 -0.678198 2 6 0 1.365624 -1.333465 0.096638 3 6 0 1.356773 1.371894 0.174300 4 6 0 2.307897 0.744305 -0.636760 5 1 0 2.925961 -1.187295 -1.416927 6 1 0 2.918751 1.330459 -1.337769 7 6 0 0.987740 -0.779725 1.427050 8 1 0 0.008741 -1.210325 1.771670 9 1 0 1.767652 -1.129585 2.160808 10 6 0 0.924919 0.740660 1.450413 11 1 0 -0.112727 1.079637 1.719969 12 1 0 1.600980 1.129343 2.263197 13 1 0 1.190999 2.458545 0.097602 14 1 0 1.214962 -2.417572 -0.037614 15 6 0 -0.304753 0.713859 -1.102756 16 1 0 0.058651 1.366095 -1.899161 17 6 0 -0.274256 -0.693743 -1.105578 18 1 0 0.074370 -1.329256 -1.924532 19 6 0 -1.394907 -1.157599 -0.240334 20 6 0 -1.447090 1.117523 -0.236620 21 8 0 -2.057721 -0.009151 0.298680 22 8 0 -1.941245 2.190750 0.078236 23 8 0 -1.834417 -2.247707 0.087314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202695 0.8833350 0.6772363 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7783697939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 -0.029996 0.000568 -0.031901 Ang= -5.02 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -4.33D-02 DF= -3.29D-07 DXR= 3.19D-02 DFR= 4.28D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.74D-04 Max=1.82D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.81D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.41D-05 Max=1.88D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.31D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.40D-07 Max=4.64D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-07 Max=1.29D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.72D-08 Max=3.54D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.63D-09 Max=6.30D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.39D-10 Max=6.87D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 3.62D-04 DF= -8.61D-12 DXR= 3.62D-04 DFR= 1.31D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.52D-07 Max=3.18D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.47D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.25D-08 Max=4.01D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.07D-09 Max=7.73D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.30D-10 Max=1.94D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.02D-11 Max=9.10D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.36D-11 Max=1.49D-10 NDo= 1 Linear equations converged to 7.892D-11 7.892D-10 after 7 iterations. SCF Done: E(RAM1) = -0.493874012686E-01 a.u. after 5 cycles Convg = 0.8627D-08 26 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422584 0.002303730 -0.002518982 2 6 0.002215270 -0.000975578 0.004162493 3 6 0.005020688 0.000611444 0.000717327 4 6 -0.002030122 0.002001937 -0.003154127 5 1 -0.000155766 -0.000187820 0.000077445 6 1 0.000077229 -0.000280494 -0.000082948 7 6 -0.000415603 -0.000262731 0.000200227 8 1 0.000491369 0.000136073 0.000229066 9 1 -0.000385674 0.000343790 -0.000343676 10 6 -0.000882882 -0.000871982 0.000066971 11 1 -0.000425170 -0.000278717 -0.000042758 12 1 0.000160083 -0.000315757 -0.000342710 13 1 0.000386885 0.000362866 0.000098531 14 1 -0.000524533 -0.000574193 0.000069297 15 6 -0.004817954 -0.001228217 0.002869157 16 1 -0.000323060 0.000659263 -0.000081968 17 6 0.001850587 -0.002175163 -0.005363237 18 1 0.000378033 0.000562078 0.000728597 19 6 -0.007236499 0.005530593 0.001042929 20 6 -0.002379252 0.003416629 0.014735752 21 8 0.014165862 -0.011508811 -0.019466253 22 8 -0.000910568 0.000043199 0.002362004 23 8 -0.002836341 0.002687862 0.004036865 ------------------------------------------------------------------- Cartesian Forces: Max 0.019466253 RMS 0.004213647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015280610 RMS 0.001917421 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 --- -0.06465 -0.00267 0.00629 0.00891 0.01006 Eigenvalues --- 0.01177 0.01272 0.01369 0.01859 0.02063 Eigenvalues --- 0.02152 0.02806 0.02854 0.03154 0.03347 Eigenvalues --- 0.03557 0.03620 0.03888 0.04068 0.04277 Eigenvalues --- 0.04548 0.04676 0.04941 0.05363 0.06312 Eigenvalues --- 0.06719 0.07179 0.07260 0.08113 0.08482 Eigenvalues --- 0.09113 0.09654 0.09906 0.10296 0.11395 Eigenvalues --- 0.12272 0.13505 0.14845 0.17237 0.22469 Eigenvalues --- 0.25738 0.28941 0.30935 0.32872 0.35988 Eigenvalues --- 0.37454 0.40094 0.40125 0.40229 0.40438 Eigenvalues --- 0.40685 0.41049 0.41351 0.42131 0.43765 Eigenvalues --- 0.44697 0.45873 0.52710 0.56773 0.63099 Eigenvalues --- 0.75208 0.94509 0.96484 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D13 D1 1 0.60822 0.55945 -0.13556 -0.12948 0.12679 D29 D30 R1 D73 D4 1 -0.12235 -0.12222 -0.11843 0.11658 0.11240 RFO step: Lambda0=4.424283551D-05 Lambda=-4.81776847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08920093 RMS(Int)= 0.00311409 Iteration 2 RMS(Cart)= 0.00407923 RMS(Int)= 0.00086645 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00086643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65040 -0.00404 0.00000 -0.02846 -0.02876 2.62164 R2 2.63713 -0.00100 0.00000 -0.00523 -0.00571 2.63142 R3 2.07669 0.00000 0.00000 0.00133 0.00133 2.07802 R4 2.81526 0.00038 0.00000 0.00135 0.00213 2.81739 R5 2.08386 -0.00019 0.00000 -0.00103 -0.00103 2.08282 R6 4.02816 -0.00030 0.00000 0.11795 0.11758 4.14575 R7 2.64313 -0.00342 0.00000 -0.01885 -0.01901 2.62412 R8 2.81145 0.00084 0.00000 0.00776 0.00785 2.81930 R9 2.08228 0.00012 0.00000 0.00204 0.00204 2.08432 R10 4.15076 -0.00312 0.00000 -0.07695 -0.07698 4.07377 R11 2.07709 -0.00003 0.00000 0.00151 0.00151 2.07861 R12 2.12341 -0.00015 0.00000 -0.00119 -0.00119 2.12222 R13 2.12883 -0.00007 0.00000 0.00186 0.00186 2.13069 R14 2.87590 -0.00020 0.00000 0.00723 0.00833 2.88423 R15 2.12481 -0.00010 0.00000 0.00063 0.00063 2.12544 R16 2.12857 -0.00005 0.00000 -0.00138 -0.00138 2.12719 R17 2.06295 -0.00010 0.00000 0.00181 0.00181 2.06476 R18 2.66061 0.00405 0.00000 0.00631 0.00571 2.66632 R19 2.81441 -0.00168 0.00000 -0.01185 -0.01146 2.80294 R20 2.06673 0.00017 0.00000 -0.00086 -0.00086 2.06587 R21 2.81542 -0.00019 0.00000 -0.00231 -0.00271 2.81271 R22 2.70488 -0.01328 0.00000 -0.10983 -0.11006 2.59482 R23 2.30582 -0.00489 0.00000 0.00315 0.00315 2.30897 R24 2.62448 0.01528 0.00000 0.14369 0.14395 2.76843 R25 2.31068 0.00143 0.00000 -0.00882 -0.00882 2.30186 A1 2.05677 0.00044 0.00000 0.00030 -0.00006 2.05671 A2 2.10599 -0.00011 0.00000 0.00438 0.00459 2.11058 A3 2.10688 -0.00029 0.00000 -0.00359 -0.00354 2.10335 A4 2.07601 -0.00034 0.00000 -0.00250 -0.00279 2.07322 A5 2.09885 0.00037 0.00000 0.00271 0.00231 2.10116 A6 1.63361 -0.00034 0.00000 0.00843 0.00823 1.64185 A7 2.02582 -0.00014 0.00000 0.00270 0.00349 2.02931 A8 1.76907 0.00051 0.00000 -0.03170 -0.03304 1.73603 A9 1.69237 0.00011 0.00000 0.01610 0.01717 1.70954 A10 2.09948 -0.00076 0.00000 0.01108 0.01065 2.11013 A11 2.09952 0.00046 0.00000 -0.00558 -0.00599 2.09353 A12 1.61364 -0.00036 0.00000 -0.00606 -0.00574 1.60790 A13 2.02022 0.00023 0.00000 -0.00272 -0.00176 2.01847 A14 1.72340 0.00119 0.00000 0.00439 0.00256 1.72596 A15 1.71244 -0.00066 0.00000 -0.00543 -0.00443 1.70801 A16 2.05888 0.00109 0.00000 0.01048 0.01020 2.06908 A17 2.10769 -0.00078 0.00000 -0.01322 -0.01314 2.09455 A18 2.10420 -0.00027 0.00000 0.00154 0.00164 2.10584 A19 1.93098 -0.00020 0.00000 0.00286 0.00356 1.93454 A20 1.86568 0.00019 0.00000 -0.00876 -0.00846 1.85722 A21 1.97742 0.00008 0.00000 -0.00084 -0.00257 1.97486 A22 1.85919 -0.00001 0.00000 0.00422 0.00399 1.86318 A23 1.92002 0.00026 0.00000 0.00743 0.00763 1.92765 A24 1.90587 -0.00033 0.00000 -0.00524 -0.00449 1.90138 A25 1.98092 -0.00052 0.00000 -0.00836 -0.01048 1.97045 A26 1.92367 0.00006 0.00000 -0.00194 -0.00143 1.92224 A27 1.87371 0.00065 0.00000 0.01569 0.01647 1.89018 A28 1.92086 0.00034 0.00000 0.00098 0.00132 1.92218 A29 1.90820 -0.00036 0.00000 0.00170 0.00262 1.91082 A30 1.85134 -0.00014 0.00000 -0.00768 -0.00800 1.84333 A31 1.56415 -0.00011 0.00000 0.00214 0.00278 1.56692 A32 1.85907 -0.00009 0.00000 0.01261 0.00905 1.86811 A33 1.73238 0.00055 0.00000 -0.02248 -0.02068 1.71170 A34 2.20019 0.00023 0.00000 0.01717 0.01843 2.21862 A35 2.11492 -0.00043 0.00000 -0.02618 -0.02660 2.08832 A36 1.86372 0.00003 0.00000 0.01047 0.00994 1.87366 A37 1.89186 -0.00092 0.00000 -0.01893 -0.02244 1.86942 A38 1.57350 0.00033 0.00000 -0.01489 -0.01410 1.55940 A39 1.72915 0.00072 0.00000 0.04235 0.04358 1.77273 A40 2.20105 -0.00045 0.00000 -0.01866 -0.01789 2.18317 A41 1.86901 0.00023 0.00000 0.00321 0.00289 1.87190 A42 2.08718 0.00018 0.00000 0.01459 0.01439 2.10157 A43 1.89358 0.00255 0.00000 0.02500 0.02380 1.91738 A44 2.35327 0.00192 0.00000 -0.00864 -0.00806 2.34521 A45 2.03633 -0.00447 0.00000 -0.01632 -0.01574 2.02059 A46 1.91933 -0.00456 0.00000 -0.04642 -0.04651 1.87282 A47 2.34287 -0.00003 0.00000 0.02359 0.02360 2.36646 A48 2.02095 0.00458 0.00000 0.02294 0.02294 2.04389 A49 1.87775 0.00177 0.00000 0.00863 0.00775 1.88550 D1 -0.62981 0.00000 0.00000 0.01599 0.01601 -0.61380 D2 2.95345 0.00030 0.00000 0.00796 0.00748 2.96093 D3 1.20435 0.00032 0.00000 -0.01642 -0.01809 1.18626 D4 2.68663 -0.00029 0.00000 0.00943 0.00988 2.69651 D5 -0.01330 0.00001 0.00000 0.00140 0.00135 -0.01195 D6 -1.76240 0.00003 0.00000 -0.02299 -0.02422 -1.78662 D7 0.00038 -0.00007 0.00000 -0.03704 -0.03724 -0.03687 D8 -2.97345 -0.00032 0.00000 -0.02922 -0.02896 -3.00241 D9 2.96703 0.00024 0.00000 -0.02964 -0.03029 2.93674 D10 -0.00680 -0.00002 0.00000 -0.02182 -0.02201 -0.02881 D11 2.81218 -0.00010 0.00000 0.07022 0.06989 2.88206 D12 -1.45349 -0.00011 0.00000 0.07178 0.07168 -1.38181 D13 0.64667 -0.00034 0.00000 0.05882 0.05895 0.70562 D14 -0.75302 -0.00026 0.00000 0.07799 0.07787 -0.67515 D15 1.26450 -0.00027 0.00000 0.07956 0.07966 1.34416 D16 -2.91853 -0.00050 0.00000 0.06660 0.06693 -2.85160 D17 1.05603 0.00010 0.00000 0.08004 0.08061 1.13664 D18 3.07355 0.00010 0.00000 0.08161 0.08240 -3.12724 D19 -1.10948 -0.00014 0.00000 0.06865 0.06967 -1.03981 D20 -1.02595 0.00062 0.00000 0.11617 0.11484 -0.91111 D21 1.21613 0.00003 0.00000 0.08446 0.08451 1.30064 D22 -2.97217 0.00035 0.00000 0.10057 0.10072 -2.87144 D23 1.07687 0.00028 0.00000 0.10979 0.10793 1.18479 D24 -2.96424 -0.00032 0.00000 0.07808 0.07760 -2.88664 D25 -0.86935 0.00000 0.00000 0.09419 0.09381 -0.77554 D26 -3.13926 0.00029 0.00000 0.10952 0.10818 -3.03108 D27 -0.89718 -0.00030 0.00000 0.07781 0.07785 -0.81933 D28 1.19771 0.00002 0.00000 0.09392 0.09406 1.29177 D29 0.58985 0.00019 0.00000 -0.01374 -0.01410 0.57576 D30 -2.71915 0.00040 0.00000 -0.02303 -0.02391 -2.74307 D31 -2.94420 0.00006 0.00000 -0.00615 -0.00584 -2.95004 D32 0.02998 0.00026 0.00000 -0.01544 -0.01566 0.01432 D33 -1.18358 -0.00086 0.00000 -0.01702 -0.01532 -1.19890 D34 1.79060 -0.00065 0.00000 -0.02630 -0.02514 1.76546 D35 -0.52215 0.00011 0.00000 0.09142 0.09128 -0.43087 D36 -2.68570 0.00000 0.00000 0.09779 0.09827 -2.58743 D37 1.58858 -0.00022 0.00000 0.09922 0.09938 1.68796 D38 2.99485 0.00018 0.00000 0.08496 0.08443 3.07928 D39 0.83130 0.00008 0.00000 0.09133 0.09142 0.92272 D40 -1.17762 -0.00015 0.00000 0.09276 0.09253 -1.08508 D41 1.18913 0.00024 0.00000 0.08957 0.08861 1.27774 D42 -0.97442 0.00013 0.00000 0.09594 0.09560 -0.87882 D43 -2.98333 -0.00009 0.00000 0.09737 0.09671 -2.88662 D44 -1.17949 -0.00069 0.00000 0.07997 0.08020 -1.09929 D45 1.04993 -0.00051 0.00000 0.10186 0.10308 1.15301 D46 2.98203 -0.00029 0.00000 0.10828 0.10847 3.09050 D47 2.98910 -0.00001 0.00000 0.06927 0.07014 3.05924 D48 -1.06466 0.00017 0.00000 0.09116 0.09302 -0.97164 D49 0.86744 0.00039 0.00000 0.09758 0.09840 0.96585 D50 0.93361 -0.00038 0.00000 0.07238 0.07245 1.00607 D51 -3.12015 -0.00020 0.00000 0.09427 0.09533 -3.02481 D52 -1.18805 0.00002 0.00000 0.10069 0.10072 -1.08733 D53 -0.07975 0.00033 0.00000 -0.10228 -0.10192 -0.18168 D54 2.08532 0.00029 0.00000 -0.11022 -0.11041 1.97491 D55 -2.17097 0.00010 0.00000 -0.11795 -0.11781 -2.28878 D56 -2.25122 0.00034 0.00000 -0.11115 -0.11064 -2.36186 D57 -0.08614 0.00030 0.00000 -0.11909 -0.11912 -0.20527 D58 1.94075 0.00012 0.00000 -0.12683 -0.12652 1.81423 D59 1.99742 0.00040 0.00000 -0.11745 -0.11720 1.88022 D60 -2.12069 0.00035 0.00000 -0.12539 -0.12569 -2.24637 D61 -0.09380 0.00017 0.00000 -0.13312 -0.13309 -0.22688 D62 -0.01351 -0.00034 0.00000 -0.12981 -0.12894 -0.14246 D63 -1.83300 0.00022 0.00000 -0.08407 -0.08331 -1.91631 D64 1.83699 0.00020 0.00000 -0.08830 -0.08785 1.74914 D65 1.76615 -0.00046 0.00000 -0.10896 -0.10902 1.65713 D66 -0.05334 0.00011 0.00000 -0.06322 -0.06338 -0.11673 D67 -2.66653 0.00008 0.00000 -0.06745 -0.06792 -2.73445 D68 -1.85221 -0.00093 0.00000 -0.11380 -0.11335 -1.96556 D69 2.61148 -0.00037 0.00000 -0.06806 -0.06771 2.54377 D70 -0.00170 -0.00040 0.00000 -0.07229 -0.07225 -0.07395 D71 -1.89624 -0.00031 0.00000 0.03979 0.04233 -1.85391 D72 1.25563 -0.00025 0.00000 0.02570 0.02792 1.28355 D73 2.72527 -0.00043 0.00000 0.05697 0.05688 2.78216 D74 -0.40604 -0.00036 0.00000 0.04288 0.04247 -0.36357 D75 0.03216 -0.00019 0.00000 0.04785 0.04692 0.07908 D76 -3.09916 -0.00013 0.00000 0.03375 0.03251 -3.06664 D77 1.93620 -0.00019 0.00000 0.06790 0.06554 2.00174 D78 -1.20019 -0.00061 0.00000 0.05581 0.05377 -1.14642 D79 -0.02809 0.00045 0.00000 0.07064 0.07136 0.04328 D80 3.11871 0.00003 0.00000 0.05854 0.05959 -3.10489 D81 -2.68224 0.00065 0.00000 0.07840 0.07847 -2.60377 D82 0.46455 0.00023 0.00000 0.06631 0.06669 0.53125 D83 0.04801 -0.00053 0.00000 -0.04044 -0.04096 0.00705 D84 -3.09771 -0.00018 0.00000 -0.03085 -0.03161 -3.12933 D85 -0.04957 0.00039 0.00000 -0.00344 -0.00282 -0.05239 D86 3.08384 0.00032 0.00000 0.00787 0.00861 3.09245 Item Value Threshold Converged? Maximum Force 0.015281 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.400650 0.001800 NO RMS Displacement 0.089356 0.001200 NO Predicted change in Energy=-3.802630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818197 -2.258616 0.737734 2 6 0 0.537224 -1.956493 -0.586809 3 6 0 -0.876263 -0.680960 1.333848 4 6 0 0.072690 -1.616932 1.723371 5 1 0 1.701569 -2.856014 1.006030 6 1 0 0.349730 -1.727510 2.782104 7 6 0 -0.874817 -1.677702 -0.975651 8 1 0 -0.922350 -1.193487 -1.987815 9 1 0 -1.382859 -2.679781 -1.070600 10 6 0 -1.625774 -0.837039 0.053354 11 1 0 -1.871776 0.172634 -0.376839 12 1 0 -2.617183 -1.319278 0.280644 13 1 0 -1.349972 -0.030369 2.088092 14 1 0 1.205419 -2.303618 -1.391684 15 6 0 0.640572 0.697665 0.666127 16 1 0 1.018572 0.770427 1.688700 17 6 0 1.283764 0.101109 -0.438962 18 1 0 2.307076 -0.283518 -0.438049 19 6 0 0.710901 0.715529 -1.667666 20 6 0 -0.256318 1.754600 0.138383 21 8 0 -0.199379 1.684353 -1.323815 22 8 0 -0.980439 2.604410 0.625437 23 8 0 0.880438 0.547182 -2.865934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387313 0.000000 3 C 2.390720 2.704413 0.000000 4 C 1.392486 2.380761 1.388627 0.000000 5 H 1.099643 2.168403 3.388737 2.168674 0.000000 6 H 2.163558 3.381887 2.166973 1.099952 2.501085 7 C 2.477791 1.490900 2.515409 2.861151 3.457347 8 H 3.404794 2.162257 3.361287 3.865528 4.314169 9 H 2.879601 2.108060 3.167538 3.324837 3.722519 10 C 2.908995 2.518243 1.491909 2.506386 4.006877 11 H 3.793310 3.221886 2.155486 3.375556 4.884039 12 H 3.590699 3.332986 2.132484 3.066835 4.641052 13 H 3.389618 3.798231 1.102975 2.161984 4.297329 14 H 2.164807 1.102182 3.794067 3.384993 2.510048 15 C 2.962479 2.936850 2.155748 2.607224 3.724229 16 H 3.181130 3.584094 2.413057 2.568147 3.752812 17 C 2.677624 2.193834 2.901759 3.015634 3.317701 18 H 2.738657 2.439949 3.664864 3.382634 3.011601 19 C 3.826618 2.887580 3.671288 4.164951 4.570120 20 C 4.197584 3.863654 2.783060 3.740009 5.083689 21 O 4.564258 3.787020 3.621609 4.500872 5.445798 22 O 5.186205 4.957285 3.362493 4.487123 6.095428 23 O 4.567582 3.403028 4.715136 5.137857 5.219972 6 7 8 9 10 6 H 0.000000 7 C 3.952559 0.000000 8 H 4.965430 1.123031 0.000000 9 H 4.330360 1.127513 1.806217 0.000000 10 C 3.484484 1.526271 2.188202 2.172091 0.000000 11 H 4.304016 2.185462 2.315802 2.976006 1.124732 12 H 3.902118 2.177747 2.834464 2.280435 1.125658 13 H 2.500186 3.510841 4.260132 4.122839 2.206115 14 H 4.299373 2.211840 2.472886 2.635105 3.500663 15 C 3.231628 3.261014 3.614221 4.303213 2.804841 16 H 2.807592 4.083751 4.597923 5.028374 3.500124 17 C 3.819887 2.848100 2.990295 3.904253 3.096434 18 H 4.035555 3.515282 3.695810 4.444976 4.001896 19 C 5.089139 2.953124 2.532657 4.033417 3.291266 20 C 4.413802 3.661190 3.695339 4.732280 2.932445 21 O 5.366647 3.446860 3.040649 4.528842 3.207587 22 O 5.018574 4.572868 4.610476 5.564275 3.547860 23 O 6.111973 3.406494 2.655385 4.331170 4.088937 11 12 13 14 15 11 H 0.000000 12 H 1.792684 0.000000 13 H 2.527721 2.556165 0.000000 14 H 4.078096 4.286944 4.879193 0.000000 15 C 2.770439 3.850926 2.552310 3.682573 0.000000 16 H 3.602488 4.423596 2.531953 4.355850 1.092626 17 C 3.156962 4.213397 3.652377 2.587765 1.410956 18 H 4.204120 5.083074 4.451907 2.490757 2.226917 19 C 2.937889 4.360332 4.348480 3.071802 2.334921 20 C 2.319003 3.878485 2.860692 4.576780 1.483252 21 O 2.445193 4.176346 3.988138 4.228709 2.374646 22 O 2.777153 4.265342 3.036112 5.738945 2.503000 23 O 3.729687 5.061421 5.463577 3.225847 3.543394 16 17 18 19 20 16 H 0.000000 17 C 2.246165 0.000000 18 H 2.700760 1.093209 0.000000 19 C 3.370885 1.488420 2.248961 0.000000 20 C 2.235492 2.332212 3.325235 2.297170 0.000000 21 O 3.375487 2.342934 3.307479 1.373122 1.464991 22 O 2.913771 3.539219 4.503208 3.418599 1.218093 23 O 4.562194 2.500369 2.935981 1.221856 3.431616 21 22 23 21 O 0.000000 22 O 2.292628 0.000000 23 O 2.199385 4.459229 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 2.377463 -0.381503 -0.745423 2 6 0 1.548744 -1.253784 -0.054779 3 6 0 1.196670 1.400614 0.324778 4 6 0 2.208518 0.983813 -0.530047 5 1 0 3.031173 -0.742731 -1.552511 6 1 0 2.751981 1.710243 -1.152012 7 6 0 1.134544 -0.902735 1.333741 8 1 0 0.271000 -1.539174 1.666057 9 1 0 2.005394 -1.162369 2.001196 10 6 0 0.803082 0.577233 1.505000 11 1 0 -0.293627 0.706126 1.718628 12 1 0 1.337456 0.979296 2.410482 13 1 0 0.922378 2.467791 0.374291 14 1 0 1.526011 -2.324655 -0.314632 15 6 0 -0.336820 0.765524 -1.050838 16 1 0 0.024884 1.491734 -1.782699 17 6 0 -0.258750 -0.640669 -1.136426 18 1 0 0.089587 -1.198703 -2.009562 19 6 0 -1.330545 -1.196090 -0.265703 20 6 0 -1.516466 1.092947 -0.213421 21 8 0 -2.065131 -0.172513 0.280317 22 8 0 -2.083243 2.115091 0.129706 23 8 0 -1.679737 -2.325035 0.044910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207356 0.8817496 0.6737022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5965425248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998670 -0.037781 -0.000083 -0.035080 Ang= -5.91 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. LinEq1: Iter= 0 NonCon= 1 RMS=2.53D-04 Max=2.79D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.09D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.91D-05 Max=3.22D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.56D-07 Max=7.57D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.77D-07 Max=1.65D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.67D-08 Max=4.51D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.06D-09 Max=7.17D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.21D-09 Max=1.24D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.93D-05 DF= -4.74D-14 DXR= 1.93D-05 DFR= 3.74D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=9.32D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.32D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.35D-08 Max=7.35D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-08 Max=1.84D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-09 Max=2.54D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.64D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=9.14D-11 Max=9.09D-10 NDo= 1 Linear equations converged to 2.025D-10 2.025D-09 after 6 iterations. SCF Done: E(RAM1) = -0.459475019674E-01 a.u. after 5 cycles Convg = 0.4197D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005799009 -0.002455914 0.000665212 2 6 -0.001533311 0.000727923 -0.008052980 3 6 -0.007322379 0.002564059 -0.000346935 4 6 -0.000095220 -0.001628062 0.007429862 5 1 0.000035580 -0.000243285 0.000270488 6 1 -0.000275706 0.000153199 0.000537997 7 6 -0.001374494 0.000883596 0.001816985 8 1 0.000583805 0.000927951 0.000931809 9 1 -0.000496410 0.000836582 -0.000802188 10 6 0.001646414 -0.002444356 -0.001094083 11 1 -0.000837934 -0.001198574 -0.000467751 12 1 0.001117432 -0.001012047 0.000394073 13 1 -0.000495961 0.000242386 -0.000169047 14 1 -0.000237753 0.001058981 -0.000423644 15 6 0.002044904 0.003906678 -0.004001434 16 1 0.002527768 0.000481973 -0.000729935 17 6 0.002292400 -0.002932391 0.006257942 18 1 -0.001276751 -0.002413383 -0.000434330 19 6 0.011980377 -0.011908634 -0.002107928 20 6 0.000566565 -0.003564124 -0.024283325 21 8 -0.021543797 0.025405159 0.038952761 22 8 0.003315285 -0.003513276 -0.008108519 23 8 0.003580177 -0.003874441 -0.006235031 ------------------------------------------------------------------- Cartesian Forces: Max 0.038952761 RMS 0.007643264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030625504 RMS 0.003686295 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 --- -0.06453 -0.00797 0.00637 0.00895 0.00996 Eigenvalues --- 0.01180 0.01271 0.01369 0.01859 0.02064 Eigenvalues --- 0.02151 0.02812 0.02862 0.03152 0.03409 Eigenvalues --- 0.03556 0.03629 0.03872 0.04077 0.04475 Eigenvalues --- 0.04586 0.04674 0.04942 0.05332 0.06306 Eigenvalues --- 0.06709 0.07156 0.07225 0.08083 0.08438 Eigenvalues --- 0.09111 0.09634 0.09928 0.10533 0.11378 Eigenvalues --- 0.12171 0.13356 0.14842 0.17025 0.25258 Eigenvalues --- 0.26172 0.28740 0.31134 0.32611 0.35917 Eigenvalues --- 0.37345 0.40093 0.40124 0.40205 0.40467 Eigenvalues --- 0.40674 0.41046 0.41344 0.42090 0.43744 Eigenvalues --- 0.44794 0.45727 0.52398 0.56542 0.63019 Eigenvalues --- 0.74953 0.94752 0.96513 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D13 D1 1 -0.60866 -0.55932 0.13795 0.12755 -0.12712 D29 D30 R1 D73 D35 1 0.12386 0.12341 0.12025 -0.11594 -0.11319 RFO step: Lambda0=1.170573081D-05 Lambda=-1.08770735D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.09194751 RMS(Int)= 0.00360028 Iteration 2 RMS(Cart)= 0.00419000 RMS(Int)= 0.00074344 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00074329 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62164 0.00594 0.00000 0.02648 0.02700 2.64864 R2 2.63142 0.00574 0.00000 0.01974 0.02076 2.65217 R3 2.07802 0.00023 0.00000 -0.00083 -0.00083 2.07720 R4 2.81739 0.00011 0.00000 -0.00172 -0.00210 2.81529 R5 2.08282 -0.00017 0.00000 -0.00256 -0.00256 2.08026 R6 4.14575 -0.00141 0.00000 -0.08197 -0.08178 4.06397 R7 2.62412 0.00510 0.00000 0.01302 0.01346 2.63758 R8 2.81930 0.00011 0.00000 -0.00728 -0.00752 2.81178 R9 2.08432 0.00024 0.00000 -0.00015 -0.00015 2.08417 R10 4.07377 0.00557 0.00000 0.08091 0.08064 4.15441 R11 2.07861 0.00043 0.00000 0.00049 0.00049 2.07910 R12 2.12222 -0.00046 0.00000 -0.00184 -0.00184 2.12038 R13 2.13069 -0.00045 0.00000 -0.00066 -0.00066 2.13003 R14 2.88423 -0.00217 0.00000 -0.01817 -0.01906 2.86517 R15 2.12544 -0.00071 0.00000 0.00036 0.00036 2.12579 R16 2.12719 -0.00047 0.00000 -0.00106 -0.00106 2.12613 R17 2.06476 0.00022 0.00000 -0.00071 -0.00071 2.06406 R18 2.66632 -0.00202 0.00000 -0.01451 -0.01455 2.65177 R19 2.80294 0.00247 0.00000 0.00923 0.00956 2.81250 R20 2.06587 -0.00035 0.00000 0.00104 0.00104 2.06691 R21 2.81271 0.00040 0.00000 0.00518 0.00499 2.81769 R22 2.59482 0.02510 0.00000 0.14960 0.14928 2.74410 R23 2.30897 0.00715 0.00000 -0.00460 -0.00460 2.30437 R24 2.76843 -0.03063 0.00000 -0.15703 -0.15702 2.61142 R25 2.30186 -0.00766 0.00000 0.00153 0.00153 2.30339 A1 2.05671 -0.00094 0.00000 -0.00173 -0.00254 2.05416 A2 2.11058 0.00068 0.00000 0.00683 0.00717 2.11775 A3 2.10335 0.00028 0.00000 -0.00326 -0.00295 2.10040 A4 2.07322 -0.00003 0.00000 -0.01646 -0.01640 2.05682 A5 2.10116 0.00008 0.00000 0.01071 0.01102 2.11218 A6 1.64185 -0.00087 0.00000 -0.00444 -0.00560 1.63625 A7 2.02931 0.00018 0.00000 0.00668 0.00652 2.03583 A8 1.73603 0.00058 0.00000 0.01998 0.01993 1.75596 A9 1.70954 -0.00023 0.00000 -0.01746 -0.01655 1.69299 A10 2.11013 -0.00022 0.00000 0.00120 0.00070 2.11083 A11 2.09353 -0.00033 0.00000 0.01280 0.01378 2.10731 A12 1.60790 -0.00038 0.00000 -0.05105 -0.05162 1.55628 A13 2.01847 0.00046 0.00000 -0.00849 -0.00903 2.00943 A14 1.72596 -0.00030 0.00000 0.00733 0.00662 1.73258 A15 1.70801 0.00093 0.00000 0.03128 0.03254 1.74056 A16 2.06908 -0.00171 0.00000 -0.00365 -0.00462 2.06446 A17 2.09455 0.00126 0.00000 0.00478 0.00515 2.09970 A18 2.10584 0.00043 0.00000 -0.00188 -0.00134 2.10449 A19 1.93454 -0.00011 0.00000 -0.00052 -0.00004 1.93450 A20 1.85722 0.00006 0.00000 0.00385 0.00452 1.86174 A21 1.97486 0.00077 0.00000 -0.00631 -0.00824 1.96661 A22 1.86318 0.00020 0.00000 0.00662 0.00632 1.86950 A23 1.92765 -0.00092 0.00000 0.00231 0.00273 1.93038 A24 1.90138 0.00002 0.00000 -0.00526 -0.00454 1.89684 A25 1.97045 0.00194 0.00000 0.01544 0.01422 1.98466 A26 1.92224 0.00000 0.00000 -0.00189 -0.00128 1.92096 A27 1.89018 -0.00066 0.00000 0.00349 0.00358 1.89376 A28 1.92218 -0.00170 0.00000 -0.01891 -0.01903 1.90315 A29 1.91082 -0.00010 0.00000 0.00239 0.00313 1.91395 A30 1.84333 0.00044 0.00000 -0.00119 -0.00138 1.84195 A31 1.56692 0.00062 0.00000 0.04200 0.04271 1.60963 A32 1.86811 -0.00104 0.00000 -0.03902 -0.04161 1.82650 A33 1.71170 0.00048 0.00000 -0.00708 -0.00619 1.70551 A34 2.21862 -0.00050 0.00000 -0.02797 -0.02833 2.19030 A35 2.08832 0.00005 0.00000 0.02493 0.02443 2.11275 A36 1.87366 0.00042 0.00000 0.00448 0.00547 1.87913 A37 1.86942 0.00262 0.00000 0.03730 0.03463 1.90406 A38 1.55940 -0.00192 0.00000 -0.05350 -0.05224 1.50716 A39 1.77273 0.00043 0.00000 0.04887 0.04995 1.82268 A40 2.18317 0.00215 0.00000 0.01637 0.01619 2.19936 A41 1.87190 -0.00330 0.00000 -0.01636 -0.01674 1.85516 A42 2.10157 0.00080 0.00000 -0.01332 -0.01289 2.08867 A43 1.91738 -0.00318 0.00000 -0.01978 -0.02044 1.89693 A44 2.34521 -0.00298 0.00000 0.00863 0.00888 2.35408 A45 2.02059 0.00615 0.00000 0.01126 0.01149 2.03208 A46 1.87282 0.00856 0.00000 0.04774 0.04781 1.92063 A47 2.36646 0.00206 0.00000 -0.01058 -0.01062 2.35585 A48 2.04389 -0.01061 0.00000 -0.03717 -0.03722 2.00667 A49 1.88550 -0.00241 0.00000 -0.01799 -0.01865 1.86685 D1 -0.61380 0.00036 0.00000 0.00095 0.00072 -0.61308 D2 2.96093 -0.00027 0.00000 -0.00297 -0.00367 2.95725 D3 1.18626 0.00052 0.00000 0.01821 0.01723 1.20348 D4 2.69651 0.00020 0.00000 -0.01093 -0.01055 2.68596 D5 -0.01195 -0.00043 0.00000 -0.01484 -0.01495 -0.02689 D6 -1.78662 0.00036 0.00000 0.00633 0.00595 -1.78066 D7 -0.03687 -0.00007 0.00000 -0.02627 -0.02584 -0.06271 D8 -3.00241 0.00005 0.00000 -0.02134 -0.02058 -3.02299 D9 2.93674 0.00013 0.00000 -0.01342 -0.01366 2.92307 D10 -0.02881 0.00025 0.00000 -0.00849 -0.00841 -0.03721 D11 2.88206 -0.00066 0.00000 0.06817 0.06731 2.94938 D12 -1.38181 -0.00045 0.00000 0.07792 0.07737 -1.30444 D13 0.70562 0.00006 0.00000 0.07030 0.06996 0.77558 D14 -0.67515 -0.00008 0.00000 0.07323 0.07295 -0.60221 D15 1.34416 0.00013 0.00000 0.08298 0.08300 1.42716 D16 -2.85160 0.00064 0.00000 0.07536 0.07559 -2.77601 D17 1.13664 0.00003 0.00000 0.06602 0.06683 1.20347 D18 -3.12724 0.00024 0.00000 0.07578 0.07689 -3.05035 D19 -1.03981 0.00075 0.00000 0.06815 0.06948 -0.97033 D20 -0.91111 -0.00224 0.00000 0.09279 0.09430 -0.81681 D21 1.30064 -0.00010 0.00000 0.09821 0.09862 1.39926 D22 -2.87144 0.00032 0.00000 0.07749 0.07708 -2.79437 D23 1.18479 -0.00237 0.00000 0.07837 0.07961 1.26440 D24 -2.88664 -0.00023 0.00000 0.08380 0.08393 -2.80271 D25 -0.77554 0.00019 0.00000 0.06308 0.06239 -0.71316 D26 -3.03108 -0.00210 0.00000 0.08569 0.08681 -2.94427 D27 -0.81933 0.00004 0.00000 0.09112 0.09113 -0.72820 D28 1.29177 0.00046 0.00000 0.07039 0.06959 1.36136 D29 0.57576 0.00002 0.00000 -0.01817 -0.01799 0.55776 D30 -2.74307 -0.00002 0.00000 -0.02244 -0.02259 -2.76566 D31 -2.95004 -0.00016 0.00000 -0.00336 -0.00296 -2.95300 D32 0.01432 -0.00020 0.00000 -0.00763 -0.00756 0.00677 D33 -1.19890 0.00064 0.00000 0.00460 0.00577 -1.19313 D34 1.76546 0.00061 0.00000 0.00033 0.00118 1.76664 D35 -0.43087 -0.00115 0.00000 0.08192 0.08162 -0.34925 D36 -2.58743 -0.00033 0.00000 0.09685 0.09719 -2.49024 D37 1.68796 -0.00049 0.00000 0.09733 0.09753 1.78548 D38 3.07928 -0.00082 0.00000 0.06334 0.06272 -3.14119 D39 0.92272 0.00000 0.00000 0.07827 0.07829 1.00101 D40 -1.08508 -0.00015 0.00000 0.07876 0.07863 -1.00645 D41 1.27774 -0.00185 0.00000 0.02604 0.02458 1.30233 D42 -0.87882 -0.00103 0.00000 0.04097 0.04016 -0.83866 D43 -2.88662 -0.00118 0.00000 0.04145 0.04049 -2.84612 D44 -1.09929 0.00104 0.00000 0.13219 0.13192 -0.96737 D45 1.15301 0.00049 0.00000 0.10909 0.10742 1.26043 D46 3.09050 0.00085 0.00000 0.10070 0.10041 -3.09228 D47 3.05924 0.00138 0.00000 0.14050 0.14050 -3.08344 D48 -0.97164 0.00084 0.00000 0.11740 0.11600 -0.85564 D49 0.96585 0.00120 0.00000 0.10901 0.10899 1.07484 D50 1.00607 0.00075 0.00000 0.13980 0.13972 1.14579 D51 -3.02481 0.00020 0.00000 0.11670 0.11523 -2.90959 D52 -1.08733 0.00056 0.00000 0.10831 0.10821 -0.97912 D53 -0.18168 0.00034 0.00000 -0.10543 -0.10564 -0.28732 D54 1.97491 0.00045 0.00000 -0.11097 -0.11149 1.86342 D55 -2.28878 -0.00004 0.00000 -0.12178 -0.12210 -2.41088 D56 -2.36186 0.00062 0.00000 -0.10180 -0.10152 -2.46338 D57 -0.20527 0.00074 0.00000 -0.10734 -0.10737 -0.31264 D58 1.81423 0.00024 0.00000 -0.11815 -0.11798 1.69624 D59 1.88022 0.00090 0.00000 -0.10803 -0.10805 1.77217 D60 -2.24637 0.00102 0.00000 -0.11356 -0.11390 -2.36027 D61 -0.22688 0.00052 0.00000 -0.12438 -0.12451 -0.35139 D62 -0.14246 0.00122 0.00000 -0.11478 -0.11490 -0.25736 D63 -1.91631 0.00070 0.00000 -0.08157 -0.08109 -1.99740 D64 1.74914 0.00142 0.00000 -0.05048 -0.05028 1.69886 D65 1.65713 0.00093 0.00000 -0.10506 -0.10572 1.55141 D66 -0.11673 0.00041 0.00000 -0.07185 -0.07191 -0.18864 D67 -2.73445 0.00113 0.00000 -0.04076 -0.04110 -2.77556 D68 -1.96556 0.00094 0.00000 -0.09295 -0.09360 -2.05916 D69 2.54377 0.00042 0.00000 -0.05974 -0.05979 2.48398 D70 -0.07395 0.00114 0.00000 -0.02865 -0.02898 -0.10294 D71 -1.85391 0.00024 0.00000 0.06166 0.06357 -1.79034 D72 1.28355 0.00080 0.00000 0.05651 0.05811 1.34167 D73 2.78216 -0.00076 0.00000 0.01220 0.01221 2.79437 D74 -0.36357 -0.00021 0.00000 0.00705 0.00676 -0.35681 D75 0.07908 -0.00058 0.00000 0.01790 0.01767 0.09675 D76 -3.06664 -0.00003 0.00000 0.01276 0.01221 -3.05443 D77 2.00174 0.00142 0.00000 0.09093 0.08871 2.09045 D78 -1.14642 0.00128 0.00000 0.11259 0.11097 -1.03545 D79 0.04328 -0.00050 0.00000 0.03499 0.03506 0.07834 D80 -3.10489 -0.00064 0.00000 0.05665 0.05732 -3.04757 D81 -2.60377 -0.00039 0.00000 0.05359 0.05294 -2.55083 D82 0.53125 -0.00052 0.00000 0.07526 0.07520 0.60645 D83 0.00705 -0.00017 0.00000 -0.02512 -0.02598 -0.01893 D84 -3.12933 -0.00003 0.00000 -0.04233 -0.04361 3.11025 D85 -0.05239 0.00067 0.00000 0.00624 0.00700 -0.04539 D86 3.09245 0.00020 0.00000 0.01026 0.01124 3.10369 Item Value Threshold Converged? Maximum Force 0.030626 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.423821 0.001800 NO RMS Displacement 0.092326 0.001200 NO Predicted change in Energy=-8.555763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837555 -2.223686 0.769789 2 6 0 0.568949 -1.961738 -0.580661 3 6 0 -0.928481 -0.679195 1.289368 4 6 0 0.034667 -1.588349 1.729708 5 1 0 1.733232 -2.782118 1.076654 6 1 0 0.276046 -1.673645 2.799721 7 6 0 -0.851652 -1.759202 -0.981080 8 1 0 -0.918531 -1.364803 -2.029407 9 1 0 -1.336693 -2.776660 -0.977894 10 6 0 -1.606332 -0.858441 -0.023007 11 1 0 -1.771229 0.141181 -0.511894 12 1 0 -2.634267 -1.277475 0.160309 13 1 0 -1.457910 -0.028022 2.004948 14 1 0 1.262876 -2.287606 -1.370661 15 6 0 0.684253 0.681339 0.672045 16 1 0 1.125108 0.680717 1.671374 17 6 0 1.242304 0.077413 -0.465046 18 1 0 2.255666 -0.325913 -0.547151 19 6 0 0.615180 0.743180 -1.642639 20 6 0 -0.170906 1.808789 0.210932 21 8 0 -0.238560 1.818217 -1.169280 22 8 0 -0.808412 2.688583 0.763447 23 8 0 0.656161 0.574027 -2.849576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401599 0.000000 3 C 2.402977 2.717393 0.000000 4 C 1.403470 2.400559 1.395749 0.000000 5 H 1.099204 2.185239 3.398860 2.176393 0.000000 6 H 2.176801 3.405256 2.172782 1.100212 2.514172 7 C 2.476834 1.489787 2.515402 2.857118 3.458649 8 H 3.414237 2.160509 3.388868 3.884522 4.322991 9 H 2.843858 2.110300 3.115521 3.259420 3.694000 10 C 2.909467 2.502017 1.487931 2.509513 4.007801 11 H 3.747140 3.146972 2.151228 3.358171 4.832226 12 H 3.649702 3.358250 2.131295 3.111730 4.709425 13 H 3.408184 3.812190 1.102894 2.176732 4.316267 14 H 2.183233 1.100829 3.803260 3.407308 2.540694 15 C 2.910709 2.927187 2.198421 2.586909 3.641374 16 H 3.054685 3.516183 2.492492 2.518159 3.565773 17 C 2.642668 2.150560 2.891838 3.008337 3.285538 18 H 2.710518 2.349906 3.692750 3.422085 2.990421 19 C 3.830346 2.906289 3.605927 4.140743 4.590460 20 C 4.194063 3.923121 2.815494 3.726860 5.044962 21 O 4.610313 3.909809 3.571835 4.481459 5.485915 22 O 5.180698 5.032816 3.410710 4.465041 6.040416 23 O 4.578199 3.403775 4.605704 5.102153 5.276274 6 7 8 9 10 6 H 0.000000 7 C 3.946324 0.000000 8 H 4.984263 1.122058 0.000000 9 H 4.252992 1.127162 1.809387 0.000000 10 C 3.489369 1.516184 2.180622 2.159648 0.000000 11 H 4.295546 2.162686 2.301723 2.986599 1.124920 12 H 3.948844 2.170839 2.783205 2.286211 1.125097 13 H 2.519195 3.504410 4.284149 4.057961 2.196412 14 H 4.329303 2.214094 2.458465 2.674172 3.477217 15 C 3.199936 3.323863 3.748794 4.331775 2.846190 16 H 2.745377 4.110511 4.696424 5.003253 3.563804 17 C 3.828650 2.832684 3.032560 3.880717 3.030832 18 H 4.115437 3.449353 3.654026 4.369982 3.933616 19 C 5.068591 2.975092 2.635422 4.079334 3.181747 20 C 4.362217 3.822940 3.955976 4.878392 3.037975 21 O 5.311392 3.634450 3.366570 4.728151 3.217023 22 O 4.934724 4.777869 4.923626 5.760228 3.719754 23 O 6.091886 3.347945 2.628953 4.324554 3.893627 11 12 13 14 15 11 H 0.000000 12 H 1.791445 0.000000 13 H 2.541907 2.519452 0.000000 14 H 3.980236 4.307198 4.889083 0.000000 15 C 2.779005 3.887338 2.620818 3.649943 0.000000 16 H 3.666950 4.500081 2.699179 4.252517 1.092251 17 C 3.014571 4.153864 3.661030 2.532563 1.403254 18 H 4.054047 5.031640 4.515816 2.347773 2.229425 19 C 2.708493 4.229961 4.265835 3.111132 2.316540 20 C 2.421657 3.949143 2.872063 4.619266 1.488309 21 O 2.365096 4.134068 3.869255 4.376373 2.352563 22 O 3.007119 4.407623 3.056652 5.797163 2.503084 23 O 3.397696 4.828497 5.328993 3.277840 3.523367 16 17 18 19 20 16 H 0.000000 17 C 2.223061 0.000000 18 H 2.685762 1.093762 0.000000 19 C 3.353597 1.491059 2.243713 0.000000 20 C 2.255014 2.334903 3.319623 2.277978 0.000000 21 O 3.350047 2.391506 3.347462 1.452118 1.381902 22 O 2.931613 3.540175 4.493709 3.405945 1.218902 23 O 4.546459 2.505230 2.944396 1.219421 3.402262 21 22 23 21 O 0.000000 22 O 2.194926 0.000000 23 O 2.274187 4.435116 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 2.374453 -0.073457 -0.836516 2 6 0 1.674253 -1.124255 -0.228221 3 6 0 1.060250 1.416232 0.515519 4 6 0 2.080394 1.233956 -0.419467 5 1 0 3.018351 -0.245939 -1.710526 6 1 0 2.520383 2.095838 -0.942951 7 6 0 1.325928 -0.985705 1.213632 8 1 0 0.604624 -1.785392 1.528648 9 1 0 2.278215 -1.150762 1.793633 10 6 0 0.781768 0.387873 1.554202 11 1 0 -0.326155 0.309827 1.732700 12 1 0 1.220241 0.737595 2.529538 13 1 0 0.674777 2.424928 0.739840 14 1 0 1.731038 -2.149090 -0.626106 15 6 0 -0.400272 0.789814 -1.003536 16 1 0 -0.060200 1.553295 -1.706715 17 6 0 -0.198875 -0.592096 -1.140969 18 1 0 0.171562 -1.102267 -2.034735 19 6 0 -1.228624 -1.251774 -0.287916 20 6 0 -1.631334 0.988231 -0.191021 21 8 0 -2.099837 -0.229564 0.264099 22 8 0 -2.288426 1.954554 0.155637 23 8 0 -1.469298 -2.402609 0.035569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324803 0.8705116 0.6707918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2725836222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998506 -0.036871 -0.005168 -0.039995 Ang= -6.26 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -1.03D-01 DF= -5.13D-06 DXR= 7.91D-02 DFR= 3.35D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.92D-04 Max=3.34D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.95D-05 Max=1.86D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.50D-05 Max=2.43D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.66D-06 Max=3.61D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.08D-07 Max=4.37D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-07 Max=1.20D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.67D-08 Max=4.13D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.35D-09 Max=1.38D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.34D-09 Max=1.32D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.49D-05 DF= -8.94D-14 DXR= 2.49D-05 DFR= 6.19D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.66D-07 Max=6.29D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.92D-07 Max=1.98D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.52D-08 Max=4.33D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-08 Max=9.90D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.25D-09 Max=2.34D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.30D-10 Max=4.14D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.08D-10 Max=1.27D-09 NDo= 1 Linear equations converged to 2.137D-10 2.137D-09 after 6 iterations. SCF Done: E(RAM1) = -0.451420670123E-01 a.u. after 5 cycles Convg = 0.2468D-07 24 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004988459 0.003042656 -0.002751180 2 6 0.000206913 -0.002724042 0.008570460 3 6 0.002802245 -0.002935051 0.002554369 4 6 0.000690936 -0.000859242 -0.005097025 5 1 -0.000534917 0.000348209 -0.000575235 6 1 -0.000110062 -0.000108072 -0.000629515 7 6 0.001392350 -0.003042114 -0.000250706 8 1 0.000420704 0.001074369 0.000256414 9 1 -0.000134944 -0.000086530 -0.001762329 10 6 -0.002763111 0.002915314 -0.000769503 11 1 -0.001157425 0.001008657 0.000740533 12 1 0.000523492 -0.001396992 0.000855876 13 1 0.001759671 0.000385736 0.000310595 14 1 -0.000239423 -0.001132533 0.000240616 15 6 -0.000484177 0.004113396 0.006321653 16 1 -0.000709951 0.001299436 0.000368634 17 6 0.000816002 0.004079580 -0.007236115 18 1 0.000252148 -0.000064912 -0.000041993 19 6 -0.009997796 0.011401842 0.001538400 20 6 -0.001077678 -0.004661108 0.011790194 21 8 0.019889993 -0.023977719 -0.031229041 22 8 -0.004502376 0.006790455 0.010902499 23 8 -0.002054135 0.004528664 0.005892399 ------------------------------------------------------------------- Cartesian Forces: Max 0.031229041 RMS 0.006517517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023999499 RMS 0.003316613 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 --- -0.06423 -0.00318 0.00630 0.00891 0.00998 Eigenvalues --- 0.01181 0.01270 0.01369 0.01859 0.02080 Eigenvalues --- 0.02158 0.02809 0.02860 0.03150 0.03395 Eigenvalues --- 0.03552 0.03622 0.03851 0.04079 0.04475 Eigenvalues --- 0.04611 0.04665 0.04949 0.05313 0.06321 Eigenvalues --- 0.06711 0.07134 0.07202 0.08044 0.08382 Eigenvalues --- 0.09105 0.09608 0.09948 0.10544 0.11324 Eigenvalues --- 0.12122 0.13245 0.14819 0.16779 0.25410 Eigenvalues --- 0.28269 0.29745 0.31284 0.32348 0.35908 Eigenvalues --- 0.37276 0.40093 0.40122 0.40174 0.40509 Eigenvalues --- 0.40663 0.41046 0.41339 0.42055 0.43721 Eigenvalues --- 0.44910 0.45605 0.52040 0.56538 0.62877 Eigenvalues --- 0.74728 0.95294 0.96530 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D29 1 0.61112 0.55492 -0.13918 0.12671 -0.12544 D30 D13 R1 D73 D35 1 -0.12528 -0.12309 -0.12079 0.11873 0.11848 RFO step: Lambda0=8.083101580D-05 Lambda=-6.14598649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09193643 RMS(Int)= 0.00314733 Iteration 2 RMS(Cart)= 0.00403714 RMS(Int)= 0.00076521 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00076519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64864 -0.00635 0.00000 -0.01002 -0.00964 2.63900 R2 2.65217 -0.00401 0.00000 -0.01066 -0.00983 2.64235 R3 2.07720 -0.00077 0.00000 0.00019 0.00019 2.07738 R4 2.81529 -0.00011 0.00000 0.00089 0.00082 2.81611 R5 2.08026 0.00001 0.00000 0.00170 0.00170 2.08196 R6 4.06397 0.00321 0.00000 0.01586 0.01582 4.07978 R7 2.63758 -0.00306 0.00000 -0.00361 -0.00321 2.63438 R8 2.81178 0.00084 0.00000 0.00279 0.00260 2.81439 R9 2.08417 -0.00042 0.00000 -0.00067 -0.00067 2.08350 R10 4.15441 0.00010 0.00000 -0.02200 -0.02226 4.13215 R11 2.07910 -0.00063 0.00000 -0.00073 -0.00073 2.07837 R12 2.12038 0.00011 0.00000 0.00149 0.00149 2.12187 R13 2.13003 0.00013 0.00000 -0.00061 -0.00061 2.12942 R14 2.86517 0.00217 0.00000 0.00854 0.00821 2.87338 R15 2.12579 0.00074 0.00000 -0.00072 -0.00072 2.12507 R16 2.12613 0.00018 0.00000 0.00088 0.00088 2.12701 R17 2.06406 0.00005 0.00000 0.00004 0.00004 2.06410 R18 2.65177 0.00516 0.00000 0.01068 0.00990 2.66167 R19 2.81250 -0.00327 0.00000 -0.00234 -0.00231 2.81019 R20 2.06691 0.00026 0.00000 -0.00057 -0.00057 2.06634 R21 2.81769 -0.00089 0.00000 -0.00201 -0.00220 2.81549 R22 2.74410 -0.02400 0.00000 -0.06082 -0.06067 2.68344 R23 2.30437 -0.00653 0.00000 0.00149 0.00149 2.30586 R24 2.61142 0.02257 0.00000 0.05027 0.05057 2.66198 R25 2.30339 0.01220 0.00000 0.00172 0.00172 2.30512 A1 2.05416 0.00188 0.00000 0.00487 0.00407 2.05824 A2 2.11775 -0.00131 0.00000 -0.00648 -0.00610 2.11165 A3 2.10040 -0.00055 0.00000 0.00061 0.00093 2.10133 A4 2.05682 -0.00032 0.00000 0.01318 0.01292 2.06975 A5 2.11218 0.00016 0.00000 -0.00678 -0.00645 2.10574 A6 1.63625 0.00084 0.00000 -0.00185 -0.00264 1.63361 A7 2.03583 -0.00010 0.00000 -0.00638 -0.00628 2.02955 A8 1.75596 0.00043 0.00000 -0.00122 -0.00184 1.75412 A9 1.69299 -0.00062 0.00000 0.00297 0.00399 1.69698 A10 2.11083 -0.00053 0.00000 -0.00660 -0.00722 2.10360 A11 2.10731 0.00068 0.00000 -0.00579 -0.00524 2.10207 A12 1.55628 0.00026 0.00000 0.03476 0.03425 1.59053 A13 2.00943 -0.00015 0.00000 0.00723 0.00729 2.01673 A14 1.73258 0.00079 0.00000 0.00004 -0.00075 1.73183 A15 1.74056 -0.00103 0.00000 -0.02216 -0.02100 1.71956 A16 2.06446 0.00076 0.00000 0.00077 -0.00007 2.06439 A17 2.09970 -0.00048 0.00000 -0.00022 0.00010 2.09979 A18 2.10449 -0.00024 0.00000 0.00077 0.00120 2.10569 A19 1.93450 0.00016 0.00000 -0.00401 -0.00329 1.93121 A20 1.86174 0.00006 0.00000 0.00130 0.00189 1.86363 A21 1.96661 -0.00038 0.00000 0.01046 0.00824 1.97485 A22 1.86950 -0.00023 0.00000 -0.00497 -0.00531 1.86419 A23 1.93038 0.00026 0.00000 -0.00506 -0.00467 1.92571 A24 1.89684 0.00013 0.00000 0.00189 0.00277 1.89961 A25 1.98466 -0.00144 0.00000 0.00053 -0.00147 1.98319 A26 1.92096 -0.00036 0.00000 -0.00064 -0.00001 1.92095 A27 1.89376 0.00034 0.00000 -0.00906 -0.00853 1.88523 A28 1.90315 0.00173 0.00000 0.00963 0.00982 1.91296 A29 1.91395 -0.00014 0.00000 -0.00589 -0.00492 1.90903 A30 1.84195 -0.00004 0.00000 0.00567 0.00538 1.84733 A31 1.60963 -0.00034 0.00000 -0.03055 -0.02948 1.58015 A32 1.82650 0.00012 0.00000 0.02908 0.02595 1.85245 A33 1.70551 0.00011 0.00000 0.01286 0.01445 1.71996 A34 2.19030 0.00050 0.00000 0.00834 0.00864 2.19894 A35 2.11275 0.00098 0.00000 -0.00594 -0.00606 2.10669 A36 1.87913 -0.00137 0.00000 -0.00612 -0.00614 1.87300 A37 1.90406 -0.00236 0.00000 -0.00863 -0.01173 1.89232 A38 1.50716 0.00144 0.00000 0.03301 0.03439 1.54155 A39 1.82268 0.00002 0.00000 -0.04623 -0.04483 1.77785 A40 2.19936 -0.00110 0.00000 -0.00419 -0.00414 2.19522 A41 1.85516 0.00255 0.00000 0.00893 0.00874 1.86389 A42 2.08867 -0.00119 0.00000 0.00407 0.00423 2.09290 A43 1.89693 0.00151 0.00000 0.00639 0.00578 1.90271 A44 2.35408 0.00387 0.00000 -0.00166 -0.00138 2.35270 A45 2.03208 -0.00537 0.00000 -0.00458 -0.00431 2.02777 A46 1.92063 -0.00806 0.00000 -0.01545 -0.01578 1.90485 A47 2.35585 -0.00292 0.00000 -0.00023 -0.00008 2.35576 A48 2.00667 0.01099 0.00000 0.01575 0.01590 2.02257 A49 1.86685 0.00546 0.00000 0.01162 0.01145 1.87829 D1 -0.61308 -0.00051 0.00000 -0.00172 -0.00173 -0.61480 D2 2.95725 0.00021 0.00000 -0.00038 -0.00084 2.95641 D3 1.20348 0.00039 0.00000 -0.00152 -0.00276 1.20072 D4 2.68596 -0.00058 0.00000 0.00533 0.00581 2.69177 D5 -0.02689 0.00014 0.00000 0.00668 0.00670 -0.02020 D6 -1.78066 0.00032 0.00000 0.00553 0.00477 -1.77589 D7 -0.06271 0.00013 0.00000 0.03015 0.03029 -0.03242 D8 -3.02299 -0.00012 0.00000 0.02189 0.02242 -3.00057 D9 2.92307 0.00011 0.00000 0.02249 0.02213 2.94521 D10 -0.03721 -0.00013 0.00000 0.01423 0.01427 -0.02295 D11 2.94938 -0.00007 0.00000 -0.08062 -0.08130 2.86808 D12 -1.30444 -0.00023 0.00000 -0.08789 -0.08824 -1.39268 D13 0.77558 -0.00025 0.00000 -0.07871 -0.07877 0.69680 D14 -0.60221 -0.00069 0.00000 -0.08228 -0.08245 -0.68466 D15 1.42716 -0.00085 0.00000 -0.08955 -0.08940 1.33776 D16 -2.77601 -0.00087 0.00000 -0.08037 -0.07993 -2.85594 D17 1.20347 -0.00120 0.00000 -0.08151 -0.08081 1.12266 D18 -3.05035 -0.00136 0.00000 -0.08878 -0.08775 -3.13810 D19 -0.97033 -0.00139 0.00000 -0.07960 -0.07829 -1.04862 D20 -0.81681 0.00128 0.00000 -0.10579 -0.10523 -0.92204 D21 1.39926 0.00023 0.00000 -0.09912 -0.09857 1.30069 D22 -2.79437 -0.00063 0.00000 -0.08972 -0.08950 -2.88387 D23 1.26440 0.00124 0.00000 -0.09285 -0.09288 1.17152 D24 -2.80271 0.00018 0.00000 -0.08619 -0.08622 -2.88893 D25 -0.71316 -0.00067 0.00000 -0.07679 -0.07715 -0.79030 D26 -2.94427 0.00106 0.00000 -0.09898 -0.09878 -3.04305 D27 -0.72820 0.00001 0.00000 -0.09232 -0.09212 -0.82032 D28 1.36136 -0.00085 0.00000 -0.08292 -0.08305 1.27831 D29 0.55776 0.00014 0.00000 0.01836 0.01829 0.57605 D30 -2.76566 0.00036 0.00000 0.02654 0.02606 -2.73959 D31 -2.95300 0.00009 0.00000 0.00334 0.00373 -2.94927 D32 0.00677 0.00031 0.00000 0.01152 0.01151 0.01828 D33 -1.19313 -0.00089 0.00000 -0.00215 -0.00075 -1.19388 D34 1.76664 -0.00067 0.00000 0.00602 0.00702 1.77366 D35 -0.34925 0.00031 0.00000 -0.09460 -0.09473 -0.44398 D36 -2.49024 -0.00064 0.00000 -0.10707 -0.10650 -2.59673 D37 1.78548 -0.00059 0.00000 -0.10842 -0.10815 1.67734 D38 -3.14119 0.00018 0.00000 -0.07795 -0.07852 3.06348 D39 1.00101 -0.00077 0.00000 -0.09042 -0.09029 0.91072 D40 -1.00645 -0.00072 0.00000 -0.09177 -0.09194 -1.09839 D41 1.30233 0.00099 0.00000 -0.05478 -0.05623 1.24610 D42 -0.83866 0.00004 0.00000 -0.06725 -0.06800 -0.90665 D43 -2.84612 0.00009 0.00000 -0.06860 -0.06964 -2.91577 D44 -0.96737 -0.00163 0.00000 -0.11377 -0.11400 -1.08137 D45 1.26043 -0.00118 0.00000 -0.10861 -0.10928 1.15115 D46 -3.09228 -0.00258 0.00000 -0.10379 -0.10413 3.08678 D47 -3.08344 -0.00120 0.00000 -0.11340 -0.11314 3.08660 D48 -0.85564 -0.00075 0.00000 -0.10824 -0.10842 -0.96406 D49 1.07484 -0.00215 0.00000 -0.10342 -0.10327 0.97157 D50 1.14579 -0.00097 0.00000 -0.11493 -0.11495 1.03084 D51 -2.90959 -0.00053 0.00000 -0.10977 -0.11023 -3.01982 D52 -0.97912 -0.00192 0.00000 -0.10495 -0.10508 -1.08419 D53 -0.28732 0.00033 0.00000 0.11863 0.11863 -0.16869 D54 1.86342 0.00015 0.00000 0.12541 0.12499 1.98841 D55 -2.41088 0.00099 0.00000 0.13431 0.13419 -2.27670 D56 -2.46338 0.00020 0.00000 0.11999 0.12042 -2.34296 D57 -0.31264 0.00002 0.00000 0.12677 0.12678 -0.18586 D58 1.69624 0.00086 0.00000 0.13567 0.13597 1.83222 D59 1.77217 0.00026 0.00000 0.12780 0.12788 1.90004 D60 -2.36027 0.00008 0.00000 0.13458 0.13424 -2.22603 D61 -0.35139 0.00092 0.00000 0.14348 0.14343 -0.20796 D62 -0.25736 -0.00010 0.00000 0.12378 0.12404 -0.13332 D63 -1.99740 0.00040 0.00000 0.08892 0.08985 -1.90755 D64 1.69886 0.00010 0.00000 0.07097 0.07159 1.77045 D65 1.55141 -0.00023 0.00000 0.11076 0.11013 1.66153 D66 -0.18864 0.00027 0.00000 0.07590 0.07593 -0.11270 D67 -2.77556 -0.00002 0.00000 0.05796 0.05768 -2.71788 D68 -2.05916 0.00020 0.00000 0.10038 0.10004 -1.95912 D69 2.48398 0.00070 0.00000 0.06552 0.06585 2.54983 D70 -0.10294 0.00041 0.00000 0.04757 0.04759 -0.05535 D71 -1.79034 -0.00120 0.00000 -0.06990 -0.06744 -1.85778 D72 1.34167 0.00006 0.00000 -0.05869 -0.05671 1.28496 D73 2.79437 -0.00107 0.00000 -0.04041 -0.04018 2.75419 D74 -0.35681 0.00018 0.00000 -0.02919 -0.02944 -0.38626 D75 0.09675 -0.00137 0.00000 -0.03519 -0.03548 0.06128 D76 -3.05443 -0.00012 0.00000 -0.02397 -0.02474 -3.07918 D77 2.09045 -0.00158 0.00000 -0.07268 -0.07502 2.01543 D78 -1.03545 -0.00158 0.00000 -0.08486 -0.08675 -1.12221 D79 0.07834 -0.00002 0.00000 -0.04619 -0.04597 0.03236 D80 -3.04757 -0.00001 0.00000 -0.05837 -0.05770 -3.10528 D81 -2.55083 -0.00022 0.00000 -0.05946 -0.05963 -2.61046 D82 0.60645 -0.00021 0.00000 -0.07165 -0.07136 0.53509 D83 -0.01893 -0.00048 0.00000 0.02563 0.02482 0.00589 D84 3.11025 -0.00040 0.00000 0.03528 0.03411 -3.13883 D85 -0.04539 0.00083 0.00000 0.00407 0.00496 -0.04043 D86 3.10369 -0.00008 0.00000 -0.00463 -0.00342 3.10026 Item Value Threshold Converged? Maximum Force 0.023999 0.000450 NO RMS Force 0.003317 0.000300 NO Maximum Displacement 0.440546 0.001800 NO RMS Displacement 0.091734 0.001200 NO Predicted change in Energy=-4.793563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822860 -2.244765 0.738147 2 6 0 0.536368 -1.938947 -0.593997 3 6 0 -0.896853 -0.687174 1.339927 4 6 0 0.068695 -1.613177 1.731872 5 1 0 1.710289 -2.836203 1.004863 6 1 0 0.344974 -1.720828 2.790974 7 6 0 -0.879730 -1.676291 -0.976679 8 1 0 -0.932340 -1.175409 -1.980240 9 1 0 -1.378465 -2.680689 -1.087216 10 6 0 -1.638174 -0.862929 0.060243 11 1 0 -1.907545 0.140332 -0.370452 12 1 0 -2.615777 -1.370727 0.291172 13 1 0 -1.383904 -0.038164 2.086357 14 1 0 1.207012 -2.269950 -1.402995 15 6 0 0.649047 0.702573 0.661558 16 1 0 1.045551 0.773196 1.676871 17 6 0 1.281560 0.080862 -0.432636 18 1 0 2.296008 -0.327215 -0.437247 19 6 0 0.728442 0.710718 -1.664352 20 6 0 -0.234624 1.766833 0.115754 21 8 0 -0.191622 1.726111 -1.291660 22 8 0 -0.952038 2.625224 0.601994 23 8 0 0.889288 0.543209 -2.862258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396500 0.000000 3 C 2.397006 2.713138 0.000000 4 C 1.398269 2.394684 1.394053 0.000000 5 H 1.099303 2.177042 3.395258 2.172364 0.000000 6 H 2.171861 3.397386 2.171661 1.099826 2.509649 7 C 2.482459 1.490224 2.518990 2.870494 3.461228 8 H 3.407915 2.159112 3.356061 3.869559 4.318862 9 H 2.892717 2.111879 3.177590 3.343816 3.733816 10 C 2.902708 2.512863 1.489309 2.504120 3.999790 11 H 3.791147 3.216533 2.152130 3.376401 4.882620 12 H 3.576025 3.323013 2.126460 3.056270 4.622967 13 H 3.399495 3.805879 1.102538 2.171720 4.309603 14 H 2.175476 1.101728 3.801980 3.399192 2.524224 15 C 2.953452 2.926900 2.186639 2.616310 3.710395 16 H 3.168420 3.573769 2.453395 2.579157 3.731116 17 C 2.643800 2.158929 2.911587 3.004314 3.280164 18 H 2.688627 2.391356 3.671822 3.364476 2.952586 19 C 3.809961 2.864136 3.690715 4.167744 4.546359 20 C 4.195064 3.851101 2.821223 3.758764 5.075543 21 O 4.573527 3.801230 3.639581 4.512245 5.450320 22 O 5.185132 4.947464 3.394050 4.503616 6.089127 23 O 4.554134 3.380926 4.728901 5.140953 5.200874 6 7 8 9 10 6 H 0.000000 7 C 3.961955 0.000000 8 H 4.969255 1.122848 0.000000 9 H 4.351084 1.126841 1.806208 0.000000 10 C 3.482206 1.520527 2.181608 2.165262 0.000000 11 H 4.304924 2.173485 2.296436 2.958350 1.124540 12 H 3.890710 2.171330 2.833976 2.268676 1.125564 13 H 2.513337 3.509963 4.246699 4.129713 2.202278 14 H 4.316714 2.211033 2.471449 2.636876 3.495119 15 C 3.240331 3.268023 3.606481 4.314566 2.836152 16 H 2.819962 4.092435 4.591686 5.044339 3.534512 17 C 3.809847 2.838088 2.979035 3.889778 3.107815 18 H 4.021206 3.492321 3.677295 4.411695 4.001534 19 C 5.090127 2.959210 2.532875 4.034078 3.324374 20 C 4.433567 3.669425 3.679238 4.747206 2.981389 21 O 5.370030 3.485548 3.072722 4.568400 3.259337 22 O 5.036074 4.582627 4.594903 5.584620 3.596038 23 O 6.114014 3.407494 2.655171 4.322846 4.111727 11 12 13 14 15 11 H 0.000000 12 H 1.795171 0.000000 13 H 2.518327 2.552631 0.000000 14 H 4.071373 4.276975 4.885621 0.000000 15 C 2.813774 3.885208 2.590682 3.661912 0.000000 16 H 3.648675 4.463395 2.593884 4.332711 1.092275 17 C 3.190266 4.221403 3.669358 2.544302 1.408495 18 H 4.230003 5.073967 4.471451 2.427509 2.231662 19 C 2.991312 4.397759 4.369284 3.030135 2.327279 20 C 2.383394 3.942708 2.908975 4.547585 1.487086 21 O 2.511516 4.239374 3.993144 4.235219 2.359961 22 O 2.834314 4.339616 3.079525 5.713511 2.502720 23 O 3.767451 5.088492 5.476695 3.185006 3.535589 16 17 18 19 20 16 H 0.000000 17 C 2.232722 0.000000 18 H 2.691475 1.093459 0.000000 19 C 3.356819 1.489894 2.245074 0.000000 20 C 2.250166 2.332819 3.330907 2.282905 0.000000 21 O 3.354225 2.369606 3.336836 1.420014 1.408660 22 O 2.928435 3.540226 4.510734 3.409644 1.219815 23 O 4.547637 2.504138 2.935503 1.220209 3.410131 21 22 23 21 O 0.000000 22 O 2.229925 0.000000 23 O 2.243747 4.441431 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 2.361664 -0.380048 -0.768439 2 6 0 1.533056 -1.253209 -0.060477 3 6 0 1.211209 1.412067 0.331751 4 6 0 2.207028 0.992183 -0.548832 5 1 0 3.001893 -0.744086 -1.584558 6 1 0 2.742089 1.718701 -1.177717 7 6 0 1.148833 -0.897763 1.334800 8 1 0 0.276980 -1.517848 1.675612 9 1 0 2.021384 -1.172942 1.992601 10 6 0 0.846823 0.581752 1.513208 11 1 0 -0.242056 0.717604 1.759127 12 1 0 1.414035 0.974109 2.402714 13 1 0 0.935469 2.477624 0.396139 14 1 0 1.491774 -2.323044 -0.320383 15 6 0 -0.349536 0.756475 -1.052325 16 1 0 0.004019 1.466364 -1.803405 17 6 0 -0.244434 -0.646215 -1.124930 18 1 0 0.115110 -1.216629 -1.985749 19 6 0 -1.323540 -1.203961 -0.262240 20 6 0 -1.535797 1.068490 -0.211578 21 8 0 -2.083595 -0.133238 0.278413 22 8 0 -2.107832 2.091386 0.126664 23 8 0 -1.670140 -2.327959 0.062423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222872 0.8757465 0.6724711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2315208689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998490 0.038776 0.002184 0.038840 Ang= 6.30 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -3.94D-02 DF= -3.31D-07 DXR= 2.90D-02 DFR= 3.46D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.63D-04 Max=1.34D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.41D-05 Max=7.70D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.11D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.44D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.72D-07 Max=5.35D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-07 Max=1.29D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.53D-08 Max=3.30D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.52D-09 Max=6.73D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.90D-10 Max=8.55D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -7.02D-06 DF= -2.96D-15 DXR= 7.02D-06 DFR= 4.93D-11 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-07 Max=1.30D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.60D-08 Max=5.48D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-08 Max=8.93D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.44D-10 Max=6.13D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-10 Max=1.58D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=3.22D-11 Max=3.77D-10 NDo= 1 Linear equations converged to 5.456D-11 5.456D-10 after 6 iterations. SCF Done: E(RAM1) = -0.493757549168E-01 a.u. after 5 cycles Convg = 0.9119D-08 24 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726806 0.000996222 -0.000740504 2 6 -0.000315319 -0.000901127 0.001951891 3 6 0.000548652 -0.000724536 0.000582873 4 6 -0.000116647 -0.000337179 -0.000991708 5 1 -0.000140262 0.000045147 -0.000129159 6 1 -0.000048047 0.000021746 -0.000141997 7 6 0.000568097 -0.000948615 0.000386144 8 1 0.000477061 0.000657966 0.000316342 9 1 -0.000117013 0.000169520 -0.001072873 10 6 -0.000839036 0.001110876 -0.000365801 11 1 -0.000672140 0.000248622 0.000245370 12 1 0.000460691 -0.000745087 0.000462834 13 1 0.000668017 0.000332655 -0.000033626 14 1 -0.000246054 -0.000291322 -0.000023615 15 6 -0.000390068 0.001358309 0.000957088 16 1 0.000011011 0.000650346 -0.000115201 17 6 0.000676974 0.001213816 -0.001579036 18 1 -0.000184033 -0.000481133 0.000118250 19 6 -0.004346007 0.003867777 0.001307992 20 6 -0.000401697 -0.002147631 -0.001587688 21 8 0.006900805 -0.006408658 -0.002528725 22 8 -0.001162780 0.001112649 0.001687395 23 8 -0.000605400 0.001199636 0.001293755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900805 RMS 0.001577446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007678578 RMS 0.000765783 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06441 0.00169 0.00385 0.00867 0.00994 Eigenvalues --- 0.01175 0.01269 0.01345 0.01860 0.02091 Eigenvalues --- 0.02168 0.02784 0.02833 0.03130 0.03265 Eigenvalues --- 0.03545 0.03608 0.03874 0.04073 0.04293 Eigenvalues --- 0.04560 0.04667 0.04948 0.05337 0.06341 Eigenvalues --- 0.06748 0.07197 0.07254 0.08091 0.08446 Eigenvalues --- 0.09108 0.09647 0.09951 0.10533 0.11383 Eigenvalues --- 0.12247 0.13408 0.14861 0.17045 0.25452 Eigenvalues --- 0.28721 0.30327 0.32638 0.33241 0.36194 Eigenvalues --- 0.37520 0.40100 0.40130 0.40208 0.40533 Eigenvalues --- 0.40686 0.41053 0.41353 0.42096 0.43803 Eigenvalues --- 0.44873 0.45762 0.52444 0.57032 0.63062 Eigenvalues --- 0.75141 0.95590 0.96667 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 0.61041 0.55686 -0.13934 0.12762 -0.12500 D30 D29 D73 R1 D35 1 -0.12427 -0.12419 0.11933 -0.11818 0.11696 RFO step: Lambda0=1.528277971D-06 Lambda=-1.47379573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06686428 RMS(Int)= 0.00176721 Iteration 2 RMS(Cart)= 0.00229705 RMS(Int)= 0.00038436 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00038436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63900 -0.00140 0.00000 -0.00317 -0.00302 2.63599 R2 2.64235 -0.00052 0.00000 -0.00183 -0.00150 2.64084 R3 2.07738 -0.00017 0.00000 0.00023 0.00023 2.07762 R4 2.81611 -0.00038 0.00000 -0.00042 -0.00046 2.81566 R5 2.08196 -0.00004 0.00000 0.00087 0.00087 2.08284 R6 4.07978 0.00048 0.00000 0.00582 0.00578 4.08557 R7 2.63438 -0.00055 0.00000 -0.00249 -0.00234 2.63204 R8 2.81439 0.00004 0.00000 -0.00011 -0.00013 2.81426 R9 2.08350 -0.00012 0.00000 -0.00045 -0.00045 2.08304 R10 4.13215 -0.00006 0.00000 -0.00645 -0.00656 4.12559 R11 2.07837 -0.00015 0.00000 -0.00047 -0.00047 2.07790 R12 2.12187 -0.00001 0.00000 0.00134 0.00134 2.12322 R13 2.12942 0.00001 0.00000 -0.00073 -0.00073 2.12869 R14 2.87338 0.00040 0.00000 0.00274 0.00266 2.87604 R15 2.12507 0.00029 0.00000 -0.00011 -0.00011 2.12496 R16 2.12701 0.00003 0.00000 0.00117 0.00117 2.12818 R17 2.06410 -0.00006 0.00000 -0.00118 -0.00118 2.06292 R18 2.66167 0.00022 0.00000 0.00306 0.00266 2.66433 R19 2.81019 -0.00139 0.00000 0.00176 0.00171 2.81189 R20 2.06634 0.00001 0.00000 -0.00125 -0.00125 2.06509 R21 2.81549 -0.00078 0.00000 0.00041 0.00038 2.81587 R22 2.68344 -0.00768 0.00000 -0.03202 -0.03188 2.65155 R23 2.30586 -0.00151 0.00000 0.00097 0.00097 2.30683 R24 2.66198 0.00071 0.00000 -0.01111 -0.01100 2.65099 R25 2.30512 0.00214 0.00000 0.00088 0.00088 2.30599 A1 2.05824 0.00028 0.00000 0.00164 0.00120 2.05944 A2 2.11165 -0.00024 0.00000 -0.00232 -0.00210 2.10955 A3 2.10133 -0.00004 0.00000 0.00018 0.00037 2.10170 A4 2.06975 0.00008 0.00000 0.01274 0.01246 2.08221 A5 2.10574 0.00013 0.00000 -0.00214 -0.00201 2.10373 A6 1.63361 0.00012 0.00000 -0.00706 -0.00725 1.62636 A7 2.02955 -0.00020 0.00000 -0.00688 -0.00670 2.02285 A8 1.75412 -0.00004 0.00000 -0.00415 -0.00454 1.74958 A9 1.69698 -0.00008 0.00000 0.00250 0.00294 1.69992 A10 2.10360 -0.00004 0.00000 -0.00487 -0.00523 2.09837 A11 2.10207 0.00023 0.00000 0.00129 0.00151 2.10359 A12 1.59053 0.00006 0.00000 0.01759 0.01742 1.60795 A13 2.01673 -0.00015 0.00000 0.00146 0.00163 2.01836 A14 1.73183 0.00004 0.00000 0.00216 0.00172 1.73355 A15 1.71956 -0.00020 0.00000 -0.01468 -0.01419 1.70538 A16 2.06439 0.00007 0.00000 -0.00118 -0.00163 2.06276 A17 2.09979 -0.00003 0.00000 0.00066 0.00085 2.10064 A18 2.10569 -0.00004 0.00000 0.00091 0.00113 2.10682 A19 1.93121 -0.00010 0.00000 -0.00450 -0.00406 1.92715 A20 1.86363 0.00001 0.00000 0.00477 0.00516 1.86879 A21 1.97485 0.00004 0.00000 0.00464 0.00321 1.97806 A22 1.86419 -0.00007 0.00000 -0.00660 -0.00680 1.85739 A23 1.92571 -0.00005 0.00000 -0.00392 -0.00361 1.92210 A24 1.89961 0.00016 0.00000 0.00545 0.00595 1.90556 A25 1.98319 -0.00037 0.00000 0.00089 -0.00045 1.98274 A26 1.92095 -0.00016 0.00000 0.00109 0.00153 1.92247 A27 1.88523 0.00005 0.00000 -0.00958 -0.00924 1.87599 A28 1.91296 0.00047 0.00000 0.00687 0.00707 1.92004 A29 1.90903 -0.00002 0.00000 -0.00398 -0.00342 1.90561 A30 1.84733 0.00004 0.00000 0.00467 0.00448 1.85181 A31 1.58015 -0.00004 0.00000 -0.01062 -0.01007 1.57009 A32 1.85245 0.00007 0.00000 0.01190 0.01042 1.86287 A33 1.71996 -0.00004 0.00000 0.00213 0.00295 1.72291 A34 2.19894 0.00018 0.00000 0.00399 0.00420 2.20314 A35 2.10669 0.00055 0.00000 0.00379 0.00369 2.11038 A36 1.87300 -0.00069 0.00000 -0.00861 -0.00866 1.86434 A37 1.89232 -0.00031 0.00000 -0.00500 -0.00659 1.88574 A38 1.54155 0.00014 0.00000 0.01882 0.01945 1.56101 A39 1.77785 0.00014 0.00000 -0.03481 -0.03419 1.74366 A40 2.19522 0.00000 0.00000 0.00270 0.00284 2.19806 A41 1.86389 -0.00011 0.00000 -0.00011 -0.00042 1.86347 A42 2.09290 0.00014 0.00000 0.00687 0.00696 2.09986 A43 1.90271 0.00029 0.00000 0.00237 0.00215 1.90486 A44 2.35270 0.00104 0.00000 0.00034 0.00045 2.35315 A45 2.02777 -0.00133 0.00000 -0.00269 -0.00259 2.02518 A46 1.90485 -0.00138 0.00000 0.00151 0.00125 1.90610 A47 2.35576 -0.00036 0.00000 0.00096 0.00109 2.35686 A48 2.02257 0.00174 0.00000 -0.00247 -0.00234 2.02023 A49 1.87829 0.00192 0.00000 0.00721 0.00712 1.88541 D1 -0.61480 -0.00001 0.00000 0.00416 0.00428 -0.61052 D2 2.95641 0.00003 0.00000 -0.00393 -0.00409 2.95232 D3 1.20072 0.00002 0.00000 -0.00216 -0.00276 1.19796 D4 2.69177 -0.00004 0.00000 0.00751 0.00781 2.69958 D5 -0.02020 0.00001 0.00000 -0.00058 -0.00056 -0.02076 D6 -1.77589 0.00000 0.00000 0.00120 0.00077 -1.77512 D7 -0.03242 0.00004 0.00000 0.02452 0.02455 -0.00787 D8 -3.00057 0.00002 0.00000 0.02198 0.02216 -2.97842 D9 2.94521 0.00004 0.00000 0.02094 0.02080 2.96600 D10 -0.02295 0.00003 0.00000 0.01840 0.01840 -0.00455 D11 2.86808 -0.00026 0.00000 -0.07423 -0.07458 2.79351 D12 -1.39268 -0.00039 0.00000 -0.08171 -0.08185 -1.47453 D13 0.69680 -0.00016 0.00000 -0.06904 -0.06906 0.62774 D14 -0.68466 -0.00023 0.00000 -0.06560 -0.06571 -0.75037 D15 1.33776 -0.00035 0.00000 -0.07308 -0.07299 1.26478 D16 -2.85594 -0.00013 0.00000 -0.06041 -0.06020 -2.91614 D17 1.12266 -0.00040 0.00000 -0.06714 -0.06686 1.05580 D18 -3.13810 -0.00053 0.00000 -0.07461 -0.07413 3.07095 D19 -1.04862 -0.00030 0.00000 -0.06195 -0.06135 -1.10996 D20 -0.92204 0.00006 0.00000 -0.07424 -0.07410 -0.99614 D21 1.30069 0.00004 0.00000 -0.06496 -0.06475 1.23594 D22 -2.88387 0.00023 0.00000 -0.05674 -0.05661 -2.94048 D23 1.17152 0.00016 0.00000 -0.06360 -0.06383 1.10770 D24 -2.88893 0.00015 0.00000 -0.05431 -0.05447 -2.94341 D25 -0.79030 0.00034 0.00000 -0.04610 -0.04634 -0.83664 D26 -3.04305 -0.00008 0.00000 -0.07111 -0.07113 -3.11418 D27 -0.82032 -0.00009 0.00000 -0.06183 -0.06178 -0.88210 D28 1.27831 0.00010 0.00000 -0.05361 -0.05365 1.22467 D29 0.57605 0.00000 0.00000 0.00859 0.00847 0.58452 D30 -2.73959 0.00001 0.00000 0.01112 0.01085 -2.72875 D31 -2.94927 0.00009 0.00000 0.00248 0.00257 -2.94670 D32 0.01828 0.00010 0.00000 0.00500 0.00495 0.02322 D33 -1.19388 -0.00008 0.00000 -0.00390 -0.00328 -1.19716 D34 1.77366 -0.00006 0.00000 -0.00138 -0.00091 1.77276 D35 -0.44398 0.00000 0.00000 -0.07203 -0.07210 -0.51608 D36 -2.59673 -0.00023 0.00000 -0.08252 -0.08223 -2.67896 D37 1.67734 -0.00023 0.00000 -0.08333 -0.08323 1.59411 D38 3.06348 -0.00016 0.00000 -0.06625 -0.06654 2.99694 D39 0.91072 -0.00040 0.00000 -0.07674 -0.07667 0.83405 D40 -1.09839 -0.00039 0.00000 -0.07755 -0.07767 -1.17606 D41 1.24610 0.00009 0.00000 -0.05101 -0.05168 1.19442 D42 -0.90665 -0.00015 0.00000 -0.06150 -0.06182 -0.96847 D43 -2.91577 -0.00014 0.00000 -0.06232 -0.06282 -2.97858 D44 -1.08137 -0.00050 0.00000 -0.07655 -0.07670 -1.15808 D45 1.15115 -0.00031 0.00000 -0.07345 -0.07355 1.07760 D46 3.08678 -0.00105 0.00000 -0.07870 -0.07893 3.00785 D47 3.08660 -0.00047 0.00000 -0.07540 -0.07521 3.01139 D48 -0.96406 -0.00028 0.00000 -0.07229 -0.07206 -1.03612 D49 0.97157 -0.00102 0.00000 -0.07754 -0.07744 0.89413 D50 1.03084 -0.00027 0.00000 -0.07362 -0.07366 0.95719 D51 -3.01982 -0.00008 0.00000 -0.07051 -0.07051 -3.09033 D52 -1.08419 -0.00082 0.00000 -0.07577 -0.07588 -1.16008 D53 -0.16869 0.00019 0.00000 0.09606 0.09601 -0.07268 D54 1.98841 0.00008 0.00000 0.10337 0.10311 2.09153 D55 -2.27670 0.00039 0.00000 0.11059 0.11054 -2.16615 D56 -2.34296 0.00032 0.00000 0.10157 0.10177 -2.24120 D57 -0.18586 0.00021 0.00000 0.10887 0.10887 -0.07699 D58 1.83222 0.00052 0.00000 0.11610 0.11630 1.94852 D59 1.90004 0.00033 0.00000 0.10858 0.10857 2.00861 D60 -2.22603 0.00022 0.00000 0.11589 0.11567 -2.11036 D61 -0.20796 0.00053 0.00000 0.12311 0.12310 -0.08486 D62 -0.13332 0.00007 0.00000 0.08633 0.08632 -0.04699 D63 -1.90755 0.00013 0.00000 0.06409 0.06440 -1.84315 D64 1.77045 0.00005 0.00000 0.04442 0.04455 1.81500 D65 1.66153 0.00015 0.00000 0.08382 0.08346 1.74499 D66 -0.11270 0.00021 0.00000 0.06157 0.06154 -0.05117 D67 -2.71788 0.00013 0.00000 0.04190 0.04168 -2.67620 D68 -1.95912 0.00035 0.00000 0.08250 0.08226 -1.87686 D69 2.54983 0.00042 0.00000 0.06025 0.06034 2.61017 D70 -0.05535 0.00033 0.00000 0.04059 0.04049 -0.01486 D71 -1.85778 -0.00042 0.00000 -0.04232 -0.04123 -1.89901 D72 1.28496 -0.00001 0.00000 -0.04588 -0.04492 1.24003 D73 2.75419 -0.00046 0.00000 -0.03187 -0.03190 2.72229 D74 -0.38626 -0.00005 0.00000 -0.03544 -0.03560 -0.42186 D75 0.06128 -0.00055 0.00000 -0.03097 -0.03121 0.03006 D76 -3.07918 -0.00014 0.00000 -0.03453 -0.03491 -3.11408 D77 2.01543 -0.00039 0.00000 -0.05745 -0.05854 1.95689 D78 -1.12221 -0.00045 0.00000 -0.06107 -0.06188 -1.18408 D79 0.03236 -0.00007 0.00000 -0.03722 -0.03717 -0.00481 D80 -3.10528 -0.00012 0.00000 -0.04084 -0.04051 3.13740 D81 -2.61046 -0.00010 0.00000 -0.05414 -0.05435 -2.66480 D82 0.53509 -0.00016 0.00000 -0.05776 -0.05768 0.47741 D83 0.00589 -0.00023 0.00000 0.01811 0.01782 0.02371 D84 -3.13883 -0.00017 0.00000 0.02097 0.02046 -3.11837 D85 -0.04043 0.00042 0.00000 0.00690 0.00734 -0.03309 D86 3.10026 0.00010 0.00000 0.00970 0.01024 3.11050 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.285649 0.001800 NO RMS Displacement 0.066775 0.001200 NO Predicted change in Energy=-9.959233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812017 -2.256450 0.717196 2 6 0 0.511552 -1.921733 -0.603198 3 6 0 -0.875825 -0.690111 1.372536 4 6 0 0.092148 -1.623941 1.734375 5 1 0 1.690909 -2.871862 0.957105 6 1 0 0.395940 -1.739626 2.784801 7 6 0 -0.897322 -1.608855 -0.973641 8 1 0 -0.929890 -1.024250 -1.932577 9 1 0 -1.410390 -2.589958 -1.181241 10 6 0 -1.657239 -0.868205 0.117341 11 1 0 -2.006442 0.129422 -0.266393 12 1 0 -2.588213 -1.446083 0.377416 13 1 0 -1.336068 -0.037624 2.132471 14 1 0 1.163653 -2.253895 -1.427367 15 6 0 0.632171 0.715558 0.654021 16 1 0 1.000817 0.840213 1.673951 17 6 0 1.310027 0.077595 -0.404914 18 1 0 2.318495 -0.341069 -0.361113 19 6 0 0.801304 0.683160 -1.667796 20 6 0 -0.273742 1.723723 0.039985 21 8 0 -0.162330 1.654468 -1.356710 22 8 0 -1.056492 2.555904 0.468772 23 8 0 1.033942 0.520211 -2.855016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394903 0.000000 3 C 2.394096 2.710209 0.000000 4 C 1.397474 2.393497 1.392816 0.000000 5 H 1.099427 2.174436 3.394222 2.171979 0.000000 6 H 2.171455 3.394859 2.171027 1.099576 2.509856 7 C 2.490010 1.489982 2.519742 2.883163 3.467262 8 H 3.402037 2.156497 3.322400 3.853664 4.316540 9 H 2.941833 2.115306 3.227530 3.419302 3.777572 10 C 2.895561 2.516497 1.489241 2.499258 3.991233 11 H 3.821459 3.265115 2.153141 3.388427 4.916814 12 H 3.511939 3.285787 2.119913 3.009536 4.547502 13 H 3.397125 3.800980 1.102300 2.171332 4.310102 14 H 2.173202 1.102190 3.800572 3.397290 2.519045 15 C 2.978114 2.924116 2.183167 2.632877 3.752648 16 H 3.246591 3.612913 2.440190 2.627049 3.843124 17 C 2.637217 2.161988 2.920043 2.992493 3.271004 18 H 2.664753 2.412913 3.651171 3.315638 2.921725 19 C 3.785447 2.828921 3.733932 4.171377 4.507736 20 C 4.180821 3.784141 2.822196 3.769839 5.081374 21 O 4.532738 3.716330 3.668093 4.513040 5.410721 22 O 5.168345 4.863859 3.374321 4.515775 6.103059 23 O 4.529878 3.362539 4.794193 5.152366 5.144904 6 7 8 9 10 6 H 0.000000 7 C 3.976872 0.000000 8 H 4.952095 1.123558 0.000000 9 H 4.440200 1.126454 1.801896 0.000000 10 C 3.477105 1.521933 2.180723 2.170641 0.000000 11 H 4.309822 2.179898 2.294798 2.930402 1.124480 12 H 3.845366 2.170475 2.874726 2.263875 1.126186 13 H 2.514397 3.508446 4.202740 4.183374 2.203125 14 H 4.312333 2.206709 2.479957 2.607530 3.501956 15 C 3.259440 3.223589 3.486754 4.297287 2.835088 16 H 2.873227 4.075612 4.495653 5.072683 3.522356 17 C 3.783138 2.835482 2.926610 3.888340 3.157841 18 H 3.943216 3.510549 3.672634 4.431105 4.038967 19 C 5.085256 2.936071 2.445892 3.980154 3.411434 20 C 4.469594 3.538695 3.445705 4.625062 2.939071 21 O 5.383646 3.366932 2.845400 4.427594 3.281990 22 O 5.091672 4.410341 4.312773 5.415504 3.494127 23 O 6.109128 3.435444 2.663248 4.295280 4.243238 11 12 13 14 15 11 H 0.000000 12 H 1.798656 0.000000 13 H 2.496368 2.575236 0.000000 14 H 4.132502 4.241026 4.881896 0.000000 15 C 2.855345 3.888454 2.574308 3.665011 0.000000 16 H 3.648803 4.448516 2.538084 4.383857 1.091648 17 C 3.319766 4.257924 3.667890 2.550036 1.409904 18 H 4.351485 5.083530 4.434622 2.475775 2.233976 19 C 3.186533 4.495041 4.419266 2.969074 2.328195 20 C 2.374428 3.939328 2.934174 4.476681 1.487990 21 O 2.629697 4.301804 4.051570 4.127775 2.357079 22 O 2.707524 4.286073 3.093937 5.626594 2.504551 23 O 4.012185 5.237837 5.550059 3.122607 3.537361 16 17 18 19 20 16 H 0.000000 17 C 2.235817 0.000000 18 H 2.696885 1.092798 0.000000 19 C 3.351379 1.490093 2.249074 0.000000 20 C 2.252762 2.327229 3.338254 2.270464 0.000000 21 O 3.346763 2.358024 3.335847 1.403141 1.402842 22 O 2.937443 3.536348 4.524567 3.394628 1.220280 23 O 4.540379 2.505021 2.934525 1.220723 3.396985 21 22 23 21 O 0.000000 22 O 2.223623 0.000000 23 O 2.227674 4.422842 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 2.331343 -0.591311 -0.694531 2 6 0 1.421371 -1.323957 0.067660 3 6 0 1.315641 1.380638 0.206281 4 6 0 2.278472 0.803059 -0.617912 5 1 0 2.958953 -1.083840 -1.451010 6 1 0 2.867762 1.420459 -1.311180 7 6 0 1.015067 -0.813929 1.407375 8 1 0 0.047669 -1.285850 1.729578 9 1 0 1.796794 -1.156295 2.142622 10 6 0 0.903172 0.702732 1.466500 11 1 0 -0.145704 1.000756 1.741266 12 1 0 1.564363 1.090690 2.291491 13 1 0 1.115274 2.463565 0.159502 14 1 0 1.303276 -2.408285 -0.090801 15 6 0 -0.309463 0.725535 -1.096062 16 1 0 0.051754 1.392621 -1.881056 17 6 0 -0.270223 -0.683671 -1.116713 18 1 0 0.087291 -1.303323 -1.942801 19 6 0 -1.384871 -1.157558 -0.248744 20 6 0 -1.459027 1.111646 -0.233777 21 8 0 -2.062432 -0.047121 0.277227 22 8 0 -1.964114 2.168010 0.109828 23 8 0 -1.810495 -2.252090 0.084435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236100 0.8826167 0.6779139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9486399674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 0.027413 0.002901 0.028559 Ang= 4.55 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -5.47D-02 DF= -3.49D-07 DXR= 4.07D-02 DFR= 7.27D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.16D-04 Max=6.17D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.34D-05 Max=2.45D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.59D-06 Max=5.24D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.55D-06 Max=1.75D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-07 Max=3.02D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.27D-08 Max=9.20D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-08 Max=1.57D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.24D-09 Max=4.74D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-10 Max=7.54D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 3.32D-04 DF= -3.32D-12 DXR= 3.32D-04 DFR= 1.10D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.21D-07 Max=7.51D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.67D-08 Max=4.84D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.60D-09 Max=1.29D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.95D-10 Max=5.26D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.76D-11 Max=1.19D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.40D-11 Max=2.18D-10 NDo= 1 Linear equations converged to 3.308D-11 3.308D-10 after 6 iterations. SCF Done: E(RAM1) = -0.501501874200E-01 a.u. after 5 cycles Convg = 0.9583D-08 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001786 0.000392074 -0.000507213 2 6 -0.000129284 -0.001261873 0.000393813 3 6 -0.000269046 0.000439299 0.000334237 4 6 0.000056036 -0.000295855 -0.000010912 5 1 -0.000019947 0.000102936 -0.000033454 6 1 -0.000030507 -0.000103237 0.000007744 7 6 0.000192680 0.000096996 0.000365420 8 1 0.000164735 0.000266575 0.000109364 9 1 -0.000125311 0.000194924 -0.000186173 10 6 -0.000647804 -0.000365106 -0.000114007 11 1 -0.000406363 -0.000344809 -0.000057139 12 1 0.000193294 -0.000189168 0.000056168 13 1 0.000221027 0.000083529 0.000144714 14 1 -0.000009658 -0.000096003 0.000020530 15 6 0.000036712 -0.000274325 -0.001102535 16 1 -0.000034420 0.000327246 0.000056653 17 6 0.000908811 0.000936989 0.000135934 18 1 -0.000136461 -0.000289222 0.000047478 19 6 0.003861192 -0.004314415 -0.002173150 20 6 -0.001294721 0.000422941 0.006354359 21 8 -0.002140666 0.003531145 -0.005355724 22 8 -0.001039863 0.001186192 0.002012355 23 8 0.000647778 -0.000446833 -0.000498463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354359 RMS 0.001429054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006914514 RMS 0.000843562 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 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06588 0.00098 0.00469 0.00588 0.00894 Eigenvalues --- 0.01171 0.01267 0.01348 0.01833 0.02098 Eigenvalues --- 0.02156 0.02728 0.02834 0.03121 0.03236 Eigenvalues --- 0.03550 0.03614 0.03882 0.04071 0.04206 Eigenvalues --- 0.04543 0.04672 0.04933 0.05394 0.06334 Eigenvalues --- 0.06762 0.07201 0.07305 0.08122 0.08466 Eigenvalues --- 0.09113 0.09654 0.09951 0.10550 0.11424 Eigenvalues --- 0.12322 0.13523 0.14883 0.17240 0.25609 Eigenvalues --- 0.28964 0.30349 0.32777 0.33261 0.36326 Eigenvalues --- 0.37605 0.40099 0.40131 0.40228 0.40539 Eigenvalues --- 0.40693 0.41057 0.41358 0.42125 0.43838 Eigenvalues --- 0.44856 0.45887 0.52723 0.57135 0.63033 Eigenvalues --- 0.75300 0.95601 0.96695 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.59012 -0.57257 0.13662 -0.13303 0.13203 D30 D29 R1 D4 D73 1 0.12304 0.12054 0.12031 -0.11700 -0.11446 RFO step: Lambda0=1.440669090D-05 Lambda=-1.01709602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05391476 RMS(Int)= 0.00129112 Iteration 2 RMS(Cart)= 0.00164673 RMS(Int)= 0.00034146 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00034146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63599 -0.00079 0.00000 -0.00496 -0.00475 2.63124 R2 2.64084 -0.00037 0.00000 -0.00300 -0.00241 2.63843 R3 2.07762 -0.00008 0.00000 0.00065 0.00065 2.07826 R4 2.81566 0.00025 0.00000 -0.00185 -0.00201 2.81365 R5 2.08284 0.00001 0.00000 -0.00033 -0.00033 2.08251 R6 4.08557 0.00080 0.00000 0.05044 0.05030 4.13586 R7 2.63204 0.00010 0.00000 0.00530 0.00564 2.63768 R8 2.81426 0.00056 0.00000 0.00288 0.00262 2.81688 R9 2.08304 0.00006 0.00000 0.00066 0.00066 2.08371 R10 4.12559 0.00065 0.00000 -0.07454 -0.07443 4.05116 R11 2.07790 0.00001 0.00000 0.00012 0.00012 2.07802 R12 2.12322 0.00004 0.00000 0.00150 0.00150 2.12472 R13 2.12869 -0.00008 0.00000 -0.00040 -0.00040 2.12829 R14 2.87604 0.00038 0.00000 0.00284 0.00231 2.87835 R15 2.12496 -0.00016 0.00000 -0.00117 -0.00117 2.12379 R16 2.12818 -0.00005 0.00000 -0.00068 -0.00068 2.12751 R17 2.06292 0.00008 0.00000 0.00446 0.00446 2.06737 R18 2.66433 0.00162 0.00000 -0.00637 -0.00636 2.65797 R19 2.81189 0.00056 0.00000 -0.00204 -0.00190 2.80999 R20 2.06509 -0.00001 0.00000 -0.00166 -0.00166 2.06343 R21 2.81587 0.00048 0.00000 -0.00785 -0.00794 2.80792 R22 2.65155 0.00566 0.00000 0.02875 0.02862 2.68017 R23 2.30683 0.00067 0.00000 0.00040 0.00040 2.30724 R24 2.65099 0.00691 0.00000 0.02814 0.02815 2.67913 R25 2.30599 0.00218 0.00000 0.00058 0.00058 2.30657 A1 2.05944 0.00028 0.00000 0.00153 0.00100 2.06043 A2 2.10955 -0.00016 0.00000 -0.00157 -0.00132 2.10823 A3 2.10170 -0.00011 0.00000 -0.00112 -0.00089 2.10081 A4 2.08221 -0.00017 0.00000 0.01401 0.01338 2.09558 A5 2.10373 -0.00017 0.00000 0.00167 0.00179 2.10551 A6 1.62636 0.00013 0.00000 -0.01983 -0.02006 1.60631 A7 2.02285 0.00032 0.00000 -0.00063 -0.00086 2.02198 A8 1.74958 0.00008 0.00000 -0.01854 -0.01851 1.73107 A9 1.69992 -0.00019 0.00000 0.00169 0.00204 1.70196 A10 2.09837 -0.00024 0.00000 -0.01134 -0.01189 2.08648 A11 2.10359 -0.00016 0.00000 -0.00748 -0.00731 2.09628 A12 1.60795 0.00001 0.00000 0.02461 0.02443 1.63238 A13 2.01836 0.00035 0.00000 0.00811 0.00804 2.02640 A14 1.73355 0.00025 0.00000 0.00733 0.00742 1.74098 A15 1.70538 -0.00015 0.00000 -0.00458 -0.00432 1.70105 A16 2.06276 0.00020 0.00000 0.00093 0.00051 2.06328 A17 2.10064 -0.00015 0.00000 -0.00177 -0.00160 2.09904 A18 2.10682 -0.00005 0.00000 0.00013 0.00034 2.10716 A19 1.92715 -0.00002 0.00000 -0.00707 -0.00663 1.92053 A20 1.86879 -0.00008 0.00000 0.00361 0.00393 1.87272 A21 1.97806 0.00028 0.00000 0.00936 0.00808 1.98614 A22 1.85739 0.00006 0.00000 -0.00330 -0.00349 1.85390 A23 1.92210 -0.00003 0.00000 -0.00219 -0.00190 1.92020 A24 1.90556 -0.00022 0.00000 -0.00096 -0.00054 1.90502 A25 1.98274 -0.00038 0.00000 -0.00591 -0.00729 1.97545 A26 1.92247 0.00021 0.00000 0.00302 0.00343 1.92591 A27 1.87599 0.00017 0.00000 -0.00148 -0.00104 1.87495 A28 1.92004 0.00010 0.00000 0.00016 0.00057 1.92060 A29 1.90561 0.00002 0.00000 0.00287 0.00328 1.90889 A30 1.85181 -0.00011 0.00000 0.00183 0.00162 1.85343 A31 1.57009 0.00009 0.00000 -0.03250 -0.03187 1.53822 A32 1.86287 -0.00008 0.00000 0.02731 0.02583 1.88870 A33 1.72291 -0.00030 0.00000 0.03195 0.03177 1.75468 A34 2.20314 -0.00039 0.00000 0.00356 0.00356 2.20670 A35 2.11038 -0.00098 0.00000 -0.02915 -0.02895 2.08143 A36 1.86434 0.00143 0.00000 0.01388 0.01348 1.87782 A37 1.88574 -0.00033 0.00000 -0.02050 -0.02149 1.86424 A38 1.56101 0.00010 0.00000 -0.00404 -0.00354 1.55746 A39 1.74366 -0.00018 0.00000 -0.00552 -0.00523 1.73843 A40 2.19806 -0.00021 0.00000 0.00214 0.00167 2.19972 A41 1.86347 0.00108 0.00000 0.00396 0.00425 1.86772 A42 2.09986 -0.00073 0.00000 0.00982 0.00955 2.10940 A43 1.90486 -0.00047 0.00000 -0.00197 -0.00214 1.90272 A44 2.35315 -0.00050 0.00000 -0.00563 -0.00559 2.34755 A45 2.02518 0.00097 0.00000 0.00762 0.00766 2.03284 A46 1.90610 -0.00107 0.00000 -0.01037 -0.01022 1.89588 A47 2.35686 -0.00099 0.00000 -0.00874 -0.00889 2.34796 A48 2.02023 0.00207 0.00000 0.01915 0.01900 2.03923 A49 1.88541 -0.00096 0.00000 -0.00484 -0.00491 1.88051 D1 -0.61052 0.00004 0.00000 0.03049 0.03057 -0.57996 D2 2.95232 0.00001 0.00000 -0.00993 -0.01012 2.94220 D3 1.19796 0.00018 0.00000 -0.00009 -0.00057 1.19738 D4 2.69958 0.00001 0.00000 0.03832 0.03857 2.73816 D5 -0.02076 -0.00002 0.00000 -0.00210 -0.00211 -0.02287 D6 -1.77512 0.00014 0.00000 0.00774 0.00743 -1.76769 D7 -0.00787 -0.00001 0.00000 -0.00414 -0.00409 -0.01196 D8 -2.97842 -0.00003 0.00000 0.00049 0.00068 -2.97773 D9 2.96600 0.00002 0.00000 -0.01199 -0.01211 2.95389 D10 -0.00455 0.00000 0.00000 -0.00735 -0.00733 -0.01188 D11 2.79351 -0.00002 0.00000 -0.08100 -0.08138 2.71212 D12 -1.47453 0.00000 0.00000 -0.08655 -0.08676 -1.56129 D13 0.62774 -0.00017 0.00000 -0.07958 -0.07972 0.54802 D14 -0.75037 -0.00010 0.00000 -0.04207 -0.04216 -0.79253 D15 1.26478 -0.00008 0.00000 -0.04762 -0.04753 1.21725 D16 -2.91614 -0.00024 0.00000 -0.04065 -0.04050 -2.95664 D17 1.05580 -0.00018 0.00000 -0.05037 -0.05003 1.00577 D18 3.07095 -0.00016 0.00000 -0.05592 -0.05541 3.01554 D19 -1.10996 -0.00032 0.00000 -0.04896 -0.04837 -1.15834 D20 -0.99614 0.00008 0.00000 -0.06805 -0.06754 -1.06368 D21 1.23594 -0.00018 0.00000 -0.07233 -0.07204 1.16390 D22 -2.94048 -0.00092 0.00000 -0.06362 -0.06347 -3.00395 D23 1.10770 -0.00005 0.00000 -0.06159 -0.06121 1.04649 D24 -2.94341 -0.00032 0.00000 -0.06587 -0.06571 -3.00911 D25 -0.83664 -0.00106 0.00000 -0.05717 -0.05714 -0.89378 D26 -3.11418 0.00025 0.00000 -0.06631 -0.06600 3.10301 D27 -0.88210 -0.00001 0.00000 -0.07059 -0.07050 -0.95260 D28 1.22467 -0.00075 0.00000 -0.06188 -0.06193 1.16274 D29 0.58452 0.00015 0.00000 0.02781 0.02780 0.61232 D30 -2.72875 0.00016 0.00000 0.02297 0.02280 -2.70595 D31 -2.94670 0.00009 0.00000 -0.00223 -0.00193 -2.94863 D32 0.02322 0.00010 0.00000 -0.00708 -0.00693 0.01629 D33 -1.19716 -0.00010 0.00000 0.00624 0.00661 -1.19056 D34 1.77276 -0.00009 0.00000 0.00139 0.00161 1.77437 D35 -0.51608 -0.00010 0.00000 -0.07642 -0.07630 -0.59238 D36 -2.67896 -0.00012 0.00000 -0.07462 -0.07433 -2.75329 D37 1.59411 -0.00020 0.00000 -0.07755 -0.07746 1.51665 D38 2.99694 0.00006 0.00000 -0.04468 -0.04465 2.95228 D39 0.83405 0.00004 0.00000 -0.04289 -0.04268 0.79137 D40 -1.17606 -0.00003 0.00000 -0.04581 -0.04581 -1.22188 D41 1.19442 0.00000 0.00000 -0.04562 -0.04600 1.14842 D42 -0.96847 -0.00002 0.00000 -0.04383 -0.04402 -1.01249 D43 -2.97858 -0.00009 0.00000 -0.04675 -0.04716 -3.02574 D44 -1.15808 0.00001 0.00000 -0.06865 -0.06886 -1.22693 D45 1.07760 -0.00039 0.00000 -0.07082 -0.07155 1.00605 D46 3.00785 0.00102 0.00000 -0.03617 -0.03599 2.97186 D47 3.01139 0.00023 0.00000 -0.06336 -0.06334 2.94806 D48 -1.03612 -0.00018 0.00000 -0.06553 -0.06602 -1.10214 D49 0.89413 0.00123 0.00000 -0.03088 -0.03047 0.86366 D50 0.95719 -0.00016 0.00000 -0.07238 -0.07237 0.88482 D51 -3.09033 -0.00057 0.00000 -0.07455 -0.07505 3.11781 D52 -1.16008 0.00084 0.00000 -0.03990 -0.03950 -1.19957 D53 -0.07268 0.00023 0.00000 0.09815 0.09817 0.02549 D54 2.09153 0.00031 0.00000 0.09791 0.09778 2.18931 D55 -2.16615 0.00025 0.00000 0.10187 0.10195 -2.06420 D56 -2.24120 0.00008 0.00000 0.10224 0.10241 -2.13879 D57 -0.07699 0.00016 0.00000 0.10200 0.10202 0.02503 D58 1.94852 0.00010 0.00000 0.10596 0.10619 2.05471 D59 2.00861 0.00015 0.00000 0.10804 0.10801 2.11662 D60 -2.11036 0.00023 0.00000 0.10781 0.10762 -2.00275 D61 -0.08486 0.00017 0.00000 0.11176 0.11179 0.02693 D62 -0.04699 0.00004 0.00000 0.07669 0.07699 0.02999 D63 -1.84315 0.00028 0.00000 0.09779 0.09833 -1.74482 D64 1.81500 0.00016 0.00000 0.06370 0.06409 1.87910 D65 1.74499 -0.00010 0.00000 0.05761 0.05746 1.80245 D66 -0.05117 0.00015 0.00000 0.07871 0.07881 0.02764 D67 -2.67620 0.00002 0.00000 0.04463 0.04457 -2.63163 D68 -1.87686 -0.00016 0.00000 0.02490 0.02479 -1.85207 D69 2.61017 0.00009 0.00000 0.04600 0.04614 2.65631 D70 -0.01486 -0.00004 0.00000 0.01191 0.01190 -0.00297 D71 -1.89901 -0.00038 0.00000 -0.06393 -0.06355 -1.96256 D72 1.24003 -0.00008 0.00000 -0.04374 -0.04358 1.19645 D73 2.72229 -0.00009 0.00000 -0.03903 -0.03872 2.68357 D74 -0.42186 0.00020 0.00000 -0.01884 -0.01875 -0.44061 D75 0.03006 -0.00018 0.00000 -0.01842 -0.01848 0.01158 D76 -3.11408 0.00011 0.00000 0.00176 0.00149 -3.11259 D77 1.95689 0.00009 0.00000 -0.02544 -0.02598 1.93091 D78 -1.18408 -0.00010 0.00000 -0.03933 -0.03988 -1.22396 D79 -0.00481 0.00019 0.00000 -0.00212 -0.00181 -0.00662 D80 3.13740 0.00000 0.00000 -0.01602 -0.01570 3.12169 D81 -2.66480 -0.00007 0.00000 -0.03130 -0.03121 -2.69601 D82 0.47741 -0.00026 0.00000 -0.04519 -0.04511 0.43230 D83 0.02371 -0.00033 0.00000 -0.00957 -0.00987 0.01384 D84 -3.11837 -0.00018 0.00000 0.00139 0.00120 -3.11717 D85 -0.03309 0.00034 0.00000 0.01739 0.01748 -0.01561 D86 3.11050 0.00011 0.00000 0.00159 0.00156 3.11206 Item Value Threshold Converged? Maximum Force 0.006915 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.286560 0.001800 NO RMS Displacement 0.053845 0.001200 NO Predicted change in Energy=-6.556555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809421 -2.266254 0.699178 2 6 0 0.483744 -1.932467 -0.612795 3 6 0 -0.850861 -0.682427 1.388694 4 6 0 0.117153 -1.628239 1.730231 5 1 0 1.693794 -2.881323 0.920683 6 1 0 0.444965 -1.745356 2.773316 7 6 0 -0.916837 -1.569828 -0.964578 8 1 0 -0.927941 -0.923025 -1.884192 9 1 0 -1.449430 -2.522215 -1.243360 10 6 0 -1.676274 -0.884644 0.164040 11 1 0 -2.093488 0.096167 -0.192338 12 1 0 -2.562171 -1.515568 0.454920 13 1 0 -1.285775 -0.031008 2.164801 14 1 0 1.119721 -2.261644 -1.450418 15 6 0 0.589424 0.712249 0.629582 16 1 0 0.920175 0.876425 1.659388 17 6 0 1.319956 0.077932 -0.391355 18 1 0 2.314115 -0.362446 -0.291338 19 6 0 0.876353 0.674069 -1.678098 20 6 0 -0.308773 1.708130 -0.012746 21 8 0 -0.118710 1.650260 -1.416492 22 8 0 -1.115125 2.525745 0.400938 23 8 0 1.185583 0.512057 -2.848061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392390 0.000000 3 C 2.395929 2.711038 0.000000 4 C 1.396198 2.390965 1.395800 0.000000 5 H 1.099768 2.171659 3.395504 2.170572 0.000000 6 H 2.169381 3.391498 2.173973 1.099638 2.506440 7 C 2.496609 1.488921 2.515894 2.886960 3.477013 8 H 3.390647 2.151343 3.282623 3.828002 4.309959 9 H 2.990213 2.117209 3.266621 3.477875 3.833001 10 C 2.893769 2.523308 1.490630 2.494447 3.989560 11 H 3.847429 3.306700 2.156384 3.399526 4.944468 12 H 3.462777 3.254446 2.120057 2.969493 4.493936 13 H 3.396207 3.802865 1.102651 2.169840 4.306966 14 H 2.171882 1.102015 3.799694 3.394535 2.517079 15 C 2.987427 2.923900 2.143780 2.629135 3.770694 16 H 3.287963 3.639116 2.374840 2.631198 3.907024 17 C 2.635359 2.188605 2.908464 2.976387 3.258588 18 H 2.621013 2.432809 3.597495 3.242778 2.863308 19 C 3.781721 2.843069 3.772076 4.182548 4.479139 20 C 4.189621 3.773870 2.823590 3.788237 5.093589 21 O 4.547149 3.720862 3.721094 4.550390 5.411359 22 O 5.172627 4.843520 3.367174 4.532230 6.115271 23 O 4.521439 3.385955 4.850154 5.165575 5.096739 6 7 8 9 10 6 H 0.000000 7 C 3.982106 0.000000 8 H 4.924782 1.124351 0.000000 9 H 4.508428 1.126240 1.800007 0.000000 10 C 3.471138 1.523155 2.180993 2.171145 0.000000 11 H 4.316254 2.180918 2.293387 2.894026 1.123861 12 H 3.804028 2.173717 2.914319 2.266205 1.125829 13 H 2.510924 3.506721 4.161500 4.224743 2.210029 14 H 4.308339 2.205043 2.484548 2.590619 3.510013 15 C 3.264397 3.165129 3.360889 4.257534 2.810726 16 H 2.887974 4.030380 4.382980 5.058827 3.475483 17 C 3.755680 2.836712 2.878110 3.893093 3.195686 18 H 3.846851 3.514267 3.655457 4.442434 4.050094 19 C 5.084761 2.959681 2.418401 3.976744 3.512686 20 C 4.500759 3.467093 3.287653 4.550971 2.936629 21 O 5.422400 3.348163 2.737772 4.382961 3.368951 22 O 5.128777 4.321766 4.141361 5.319528 3.464356 23 O 6.102812 3.507410 2.730475 4.327259 4.383350 11 12 13 14 15 11 H 0.000000 12 H 1.798971 0.000000 13 H 2.494931 2.599385 0.000000 14 H 4.179324 4.212276 4.881798 0.000000 15 C 2.872825 3.863447 2.534896 3.667650 0.000000 16 H 3.622135 4.393075 2.438256 4.422464 1.094007 17 C 3.419289 4.280927 3.651798 2.575912 1.406537 18 H 4.432504 5.066040 4.370547 2.525271 2.231059 19 C 3.370669 4.600839 4.465400 2.954568 2.325762 20 C 2.411615 3.960902 2.953108 4.457197 1.486984 21 O 2.795265 4.415332 4.124847 4.103395 2.359605 22 O 2.685520 4.292909 3.110839 5.598316 2.499306 23 O 4.240064 5.391346 5.615275 3.106632 3.534047 16 17 18 19 20 16 H 0.000000 17 C 2.236730 0.000000 18 H 2.698741 1.091920 0.000000 19 C 3.343902 1.485890 2.250472 0.000000 20 C 2.235639 2.335305 3.353274 2.290677 0.000000 21 O 3.337535 2.364927 3.351954 1.418287 1.417736 22 O 2.906269 3.542475 4.536582 3.423021 1.220586 23 O 4.529934 2.498385 2.928340 1.220937 3.420921 21 22 23 21 O 0.000000 22 O 2.249970 0.000000 23 O 2.246347 4.461411 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 2.301668 -0.732281 -0.650910 2 6 0 1.371544 -1.360946 0.172740 3 6 0 1.377335 1.348937 0.093816 4 6 0 2.310036 0.663446 -0.686202 5 1 0 2.893518 -1.310322 -1.375528 6 1 0 2.917833 1.195354 -1.432433 7 6 0 0.960840 -0.725482 1.455079 8 1 0 -0.059277 -1.089915 1.756272 9 1 0 1.671525 -1.086764 2.250578 10 6 0 0.981477 0.797146 1.420767 11 1 0 -0.019973 1.202981 1.729732 12 1 0 1.721898 1.177739 2.178669 13 1 0 1.231213 2.433147 -0.043938 14 1 0 1.197537 -2.446499 0.097032 15 6 0 -0.288617 0.691527 -1.084405 16 1 0 0.069834 1.340779 -1.888666 17 6 0 -0.297238 -0.714981 -1.087373 18 1 0 0.076631 -1.357953 -1.886810 19 6 0 -1.434159 -1.144565 -0.232541 20 6 0 -1.419915 1.146068 -0.233126 21 8 0 -2.087751 0.005332 0.279408 22 8 0 -1.870867 2.235997 0.080765 23 8 0 -1.901204 -2.225299 0.090829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165593 0.8801784 0.6725572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2830319912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.021783 -0.001163 0.017929 Ang= 3.24 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -3.07D-02 DF= -7.02D-08 DXR= 2.24D-02 DFR= 2.00D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.18D-04 Max=9.79D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.79D-05 Max=3.59D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.48D-06 Max=7.57D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.83D-06 Max=2.16D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.89D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.63D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-09 Max=6.70D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-10 Max=5.72D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.51D-04 DF= -5.81D-12 DXR= 4.51D-04 DFR= 2.03D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.63D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.14D-08 Max=4.36D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.09D-08 Max=1.15D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.93D-09 Max=1.38D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.94D-10 Max=1.71D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-11 Max=4.18D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.06D-11 Max=1.40D-10 NDo= 1 Linear equations converged to 4.276D-11 4.276D-10 after 6 iterations. SCF Done: E(RAM1) = -0.499872422920E-01 a.u. after 5 cycles Convg = 0.3333D-08 24 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145716 -0.000298237 -0.000043791 2 6 0.000320372 0.001284633 -0.000771799 3 6 -0.001436491 -0.001914394 0.000313752 4 6 -0.000225287 0.000613690 0.000982117 5 1 -0.000415883 -0.000390275 -0.000021235 6 1 -0.000167421 0.000067366 0.000038249 7 6 -0.001013916 -0.000333248 -0.000370419 8 1 -0.000158537 0.000065294 0.000121438 9 1 -0.000124609 0.000023300 0.000122643 10 6 0.001149704 -0.000353472 -0.000081652 11 1 0.000097570 -0.000019889 -0.000009467 12 1 0.000174076 -0.000303544 -0.000111699 13 1 -0.000651838 -0.000188507 -0.000307786 14 1 0.000067043 -0.000173583 0.000005492 15 6 0.000083884 0.001876974 0.006018333 16 1 0.001989731 0.000257332 -0.000444196 17 6 -0.000535706 -0.000687040 -0.001166642 18 1 0.000324428 0.000125217 -0.000481035 19 6 -0.003310629 0.004524439 0.000455549 20 6 0.002203395 -0.000381062 -0.008222561 21 8 0.002694883 -0.003772988 0.005063146 22 8 0.000891412 -0.001297487 -0.002835289 23 8 -0.002101896 0.001275482 0.001746854 ------------------------------------------------------------------- Cartesian Forces: Max 0.008222561 RMS 0.001829785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346367 RMS 0.001115988 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 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06589 -0.00085 0.00427 0.00736 0.00885 Eigenvalues --- 0.01192 0.01278 0.01407 0.01844 0.02099 Eigenvalues --- 0.02199 0.02800 0.02836 0.03161 0.03515 Eigenvalues --- 0.03573 0.03677 0.03899 0.04085 0.04265 Eigenvalues --- 0.04552 0.04669 0.04929 0.05479 0.06360 Eigenvalues --- 0.06782 0.07211 0.07375 0.08126 0.08467 Eigenvalues --- 0.09116 0.09647 0.09941 0.10578 0.11460 Eigenvalues --- 0.12466 0.13609 0.15005 0.17359 0.26042 Eigenvalues --- 0.29286 0.30647 0.32957 0.33390 0.36430 Eigenvalues --- 0.37705 0.40100 0.40132 0.40252 0.40548 Eigenvalues --- 0.40705 0.41082 0.41363 0.42144 0.43871 Eigenvalues --- 0.44900 0.46009 0.52994 0.57245 0.63094 Eigenvalues --- 0.75466 0.95646 0.96893 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D67 D1 1 -0.59913 -0.56430 0.13536 0.13503 -0.13219 D30 D29 R1 D4 D73 1 0.12106 0.12034 0.11869 -0.11577 -0.10981 RFO step: Lambda0=1.082066642D-05 Lambda=-1.56378535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05794265 RMS(Int)= 0.00242838 Iteration 2 RMS(Cart)= 0.00278036 RMS(Int)= 0.00061976 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00061976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00104 0.00000 0.00492 0.00507 2.63631 R2 2.63843 0.00129 0.00000 -0.00075 -0.00051 2.63792 R3 2.07826 -0.00012 0.00000 -0.00042 -0.00042 2.07784 R4 2.81365 0.00009 0.00000 -0.00129 -0.00147 2.81219 R5 2.08251 0.00009 0.00000 -0.00081 -0.00081 2.08170 R6 4.13586 0.00011 0.00000 0.04451 0.04454 4.18041 R7 2.63768 -0.00026 0.00000 0.00642 0.00649 2.64417 R8 2.81688 -0.00037 0.00000 0.00524 0.00518 2.82206 R9 2.08371 -0.00007 0.00000 0.00026 0.00026 2.08396 R10 4.05116 0.00256 0.00000 -0.06221 -0.06225 3.98891 R11 2.07802 -0.00002 0.00000 -0.00145 -0.00145 2.07656 R12 2.12472 -0.00006 0.00000 0.00124 0.00124 2.12596 R13 2.12829 0.00001 0.00000 -0.00269 -0.00269 2.12559 R14 2.87835 -0.00118 0.00000 -0.00436 -0.00459 2.87376 R15 2.12379 -0.00005 0.00000 -0.00096 -0.00096 2.12283 R16 2.12751 0.00000 0.00000 0.00039 0.00039 2.12790 R17 2.06737 0.00022 0.00000 0.00016 0.00016 2.06754 R18 2.65797 0.00042 0.00000 0.01209 0.01218 2.67015 R19 2.80999 0.00078 0.00000 0.01494 0.01492 2.82492 R20 2.06343 0.00020 0.00000 -0.00177 -0.00177 2.06166 R21 2.80792 0.00037 0.00000 -0.00247 -0.00243 2.80549 R22 2.68017 -0.00714 0.00000 -0.04363 -0.04366 2.63651 R23 2.30724 -0.00238 0.00000 -0.00253 -0.00253 2.30471 R24 2.67913 -0.00735 0.00000 -0.05740 -0.05745 2.62168 R25 2.30657 -0.00242 0.00000 0.00111 0.00111 2.30768 A1 2.06043 0.00008 0.00000 0.00805 0.00760 2.06803 A2 2.10823 -0.00002 0.00000 -0.00819 -0.00793 2.10030 A3 2.10081 -0.00001 0.00000 0.00020 0.00047 2.10128 A4 2.09558 -0.00028 0.00000 0.01651 0.01540 2.11098 A5 2.10551 0.00035 0.00000 -0.00587 -0.00592 2.09959 A6 1.60631 -0.00015 0.00000 -0.00831 -0.00779 1.59852 A7 2.02198 -0.00018 0.00000 0.00350 0.00379 2.02577 A8 1.73107 0.00062 0.00000 -0.02982 -0.03023 1.70084 A9 1.70196 -0.00014 0.00000 -0.00065 -0.00047 1.70149 A10 2.08648 -0.00010 0.00000 -0.02231 -0.02369 2.06279 A11 2.09628 0.00042 0.00000 0.01486 0.01432 2.11060 A12 1.63238 -0.00019 0.00000 0.01243 0.01311 1.64548 A13 2.02640 -0.00040 0.00000 -0.01642 -0.01652 2.00988 A14 1.74098 0.00013 0.00000 0.04149 0.04119 1.78217 A15 1.70105 0.00030 0.00000 0.00581 0.00612 1.70718 A16 2.06328 -0.00056 0.00000 -0.01119 -0.01173 2.05155 A17 2.09904 0.00048 0.00000 0.01182 0.01220 2.11124 A18 2.10716 0.00012 0.00000 0.00078 0.00097 2.10814 A19 1.92053 0.00016 0.00000 -0.00455 -0.00389 1.91664 A20 1.87272 0.00027 0.00000 0.01925 0.02019 1.89292 A21 1.98614 -0.00036 0.00000 -0.00997 -0.01285 1.97330 A22 1.85390 -0.00002 0.00000 -0.00926 -0.00962 1.84428 A23 1.92020 -0.00004 0.00000 -0.00635 -0.00592 1.91429 A24 1.90502 0.00002 0.00000 0.01171 0.01286 1.91788 A25 1.97545 0.00106 0.00000 0.00802 0.00494 1.98039 A26 1.92591 -0.00023 0.00000 0.00008 0.00116 1.92706 A27 1.87495 -0.00033 0.00000 -0.01363 -0.01286 1.86208 A28 1.92060 -0.00053 0.00000 0.00271 0.00321 1.92381 A29 1.90889 -0.00029 0.00000 -0.00750 -0.00620 1.90268 A30 1.85343 0.00027 0.00000 0.00996 0.00952 1.86295 A31 1.53822 0.00060 0.00000 0.06626 0.06669 1.60491 A32 1.88870 -0.00053 0.00000 0.00487 0.00435 1.89305 A33 1.75468 0.00120 0.00000 -0.00658 -0.00623 1.74844 A34 2.20670 0.00047 0.00000 -0.02667 -0.02746 2.17924 A35 2.08143 0.00199 0.00000 0.02796 0.02638 2.10781 A36 1.87782 -0.00289 0.00000 -0.03448 -0.03503 1.84279 A37 1.86424 0.00036 0.00000 -0.00792 -0.00820 1.85604 A38 1.55746 -0.00017 0.00000 -0.01957 -0.01944 1.53803 A39 1.73843 0.00021 0.00000 -0.00062 -0.00057 1.73785 A40 2.19972 0.00041 0.00000 0.01420 0.01409 2.21382 A41 1.86772 -0.00098 0.00000 0.00625 0.00603 1.87375 A42 2.10940 0.00043 0.00000 -0.00648 -0.00651 2.10289 A43 1.90272 0.00075 0.00000 -0.00286 -0.00320 1.89952 A44 2.34755 0.00171 0.00000 0.02043 0.02055 2.36811 A45 2.03284 -0.00246 0.00000 -0.01741 -0.01729 2.01555 A46 1.89588 0.00178 0.00000 0.01835 0.01791 1.91379 A47 2.34796 0.00156 0.00000 0.00206 0.00225 2.35021 A48 2.03923 -0.00334 0.00000 -0.02025 -0.02006 2.01917 A49 1.88051 0.00133 0.00000 0.01371 0.01307 1.89358 D1 -0.57996 -0.00024 0.00000 0.01449 0.01528 -0.56468 D2 2.94220 0.00015 0.00000 -0.02929 -0.02861 2.91359 D3 1.19738 0.00035 0.00000 -0.02265 -0.02258 1.17481 D4 2.73816 -0.00050 0.00000 0.01404 0.01435 2.75250 D5 -0.02287 -0.00011 0.00000 -0.02973 -0.02954 -0.05241 D6 -1.76769 0.00010 0.00000 -0.02310 -0.02351 -1.79119 D7 -0.01196 0.00013 0.00000 0.01763 0.01739 0.00543 D8 -2.97773 -0.00014 0.00000 0.00863 0.00795 -2.96979 D9 2.95389 0.00038 0.00000 0.01719 0.01744 2.97133 D10 -0.01188 0.00011 0.00000 0.00819 0.00799 -0.00389 D11 2.71212 0.00002 0.00000 -0.12441 -0.12475 2.58737 D12 -1.56129 0.00023 0.00000 -0.12714 -0.12708 -1.68837 D13 0.54802 0.00021 0.00000 -0.10516 -0.10482 0.44320 D14 -0.79253 -0.00024 0.00000 -0.08481 -0.08482 -0.87735 D15 1.21725 -0.00003 0.00000 -0.08753 -0.08715 1.13009 D16 -2.95664 -0.00005 0.00000 -0.06556 -0.06489 -3.02152 D17 1.00577 -0.00011 0.00000 -0.10053 -0.10044 0.90532 D18 3.01554 0.00010 0.00000 -0.10325 -0.10278 2.91277 D19 -1.15834 0.00008 0.00000 -0.08127 -0.08051 -1.23885 D20 -1.06368 0.00009 0.00000 -0.01065 -0.01070 -1.07438 D21 1.16390 0.00054 0.00000 -0.00448 -0.00436 1.15955 D22 -3.00395 0.00096 0.00000 -0.01484 -0.01458 -3.01853 D23 1.04649 -0.00015 0.00000 0.00037 -0.00029 1.04620 D24 -3.00911 0.00030 0.00000 0.00654 0.00606 -3.00306 D25 -0.89378 0.00073 0.00000 -0.00382 -0.00417 -0.89795 D26 3.10301 -0.00022 0.00000 -0.00314 -0.00330 3.09971 D27 -0.95260 0.00023 0.00000 0.00303 0.00305 -0.94955 D28 1.16274 0.00065 0.00000 -0.00733 -0.00717 1.15556 D29 0.61232 -0.00018 0.00000 0.02730 0.02632 0.63863 D30 -2.70595 0.00013 0.00000 0.03749 0.03692 -2.66902 D31 -2.94863 -0.00050 0.00000 -0.04095 -0.04209 -2.99071 D32 0.01629 -0.00020 0.00000 -0.03076 -0.03148 -0.01519 D33 -1.19056 -0.00019 0.00000 -0.02411 -0.02416 -1.21471 D34 1.77437 0.00011 0.00000 -0.01392 -0.01355 1.76082 D35 -0.59238 -0.00023 0.00000 -0.11819 -0.11830 -0.71068 D36 -2.75329 -0.00014 0.00000 -0.12769 -0.12707 -2.88036 D37 1.51665 -0.00016 0.00000 -0.13195 -0.13178 1.38487 D38 2.95228 -0.00011 0.00000 -0.06001 -0.06116 2.89112 D39 0.79137 -0.00002 0.00000 -0.06951 -0.06993 0.72144 D40 -1.22188 -0.00003 0.00000 -0.07377 -0.07464 -1.29651 D41 1.14842 -0.00041 0.00000 -0.08449 -0.08533 1.06310 D42 -1.01249 -0.00032 0.00000 -0.09399 -0.09410 -1.10659 D43 -3.02574 -0.00033 0.00000 -0.09825 -0.09880 -3.12454 D44 -1.22693 0.00017 0.00000 -0.00688 -0.00747 -1.23441 D45 1.00605 0.00080 0.00000 -0.00852 -0.00809 0.99796 D46 2.97186 -0.00205 0.00000 -0.04786 -0.04798 2.92387 D47 2.94806 0.00030 0.00000 0.00592 0.00570 2.95376 D48 -1.10214 0.00093 0.00000 0.00428 0.00508 -1.09706 D49 0.86366 -0.00192 0.00000 -0.03506 -0.03481 0.82885 D50 0.88482 0.00061 0.00000 0.01151 0.01076 0.89559 D51 3.11781 0.00124 0.00000 0.00986 0.01014 3.12795 D52 -1.19957 -0.00161 0.00000 -0.02948 -0.02974 -1.22932 D53 0.02549 -0.00014 0.00000 0.14562 0.14541 0.17091 D54 2.18931 -0.00007 0.00000 0.15363 0.15304 2.34235 D55 -2.06420 -0.00021 0.00000 0.16288 0.16277 -1.90143 D56 -2.13879 -0.00006 0.00000 0.16390 0.16422 -1.97457 D57 0.02503 0.00001 0.00000 0.17191 0.17185 0.19687 D58 2.05471 -0.00013 0.00000 0.18116 0.18157 2.23628 D59 2.11662 -0.00002 0.00000 0.17189 0.17181 2.28843 D60 -2.00275 0.00005 0.00000 0.17991 0.17944 -1.82331 D61 0.02693 -0.00009 0.00000 0.18915 0.18916 0.21609 D62 0.02999 -0.00010 0.00000 0.01830 0.01815 0.04814 D63 -1.74482 -0.00035 0.00000 0.04397 0.04418 -1.70064 D64 1.87910 -0.00011 0.00000 0.01691 0.01657 1.89567 D65 1.80245 0.00050 0.00000 0.09776 0.09655 1.89900 D66 0.02764 0.00024 0.00000 0.12343 0.12258 0.15022 D67 -2.63163 0.00049 0.00000 0.09637 0.09497 -2.53666 D68 -1.85207 0.00006 0.00000 0.03911 0.03881 -1.81326 D69 2.65631 -0.00020 0.00000 0.06478 0.06483 2.72114 D70 -0.00297 0.00005 0.00000 0.03772 0.03723 0.03426 D71 -1.96256 0.00114 0.00000 -0.05278 -0.05253 -2.01509 D72 1.19645 0.00077 0.00000 -0.06463 -0.06398 1.13247 D73 2.68357 -0.00069 0.00000 -0.13263 -0.13403 2.54954 D74 -0.44061 -0.00107 0.00000 -0.14448 -0.14548 -0.58609 D75 0.01158 0.00009 0.00000 -0.06184 -0.06162 -0.05004 D76 -3.11259 -0.00029 0.00000 -0.07370 -0.07307 3.09753 D77 1.93091 0.00003 0.00000 -0.00828 -0.00939 1.92153 D78 -1.22396 0.00028 0.00000 0.00736 0.00709 -1.21688 D79 -0.00662 -0.00016 0.00000 -0.00129 -0.00203 -0.00864 D80 3.12169 0.00010 0.00000 0.01435 0.01445 3.13614 D81 -2.69601 0.00006 0.00000 -0.03329 -0.03409 -2.73010 D82 0.43230 0.00031 0.00000 -0.01765 -0.01762 0.41468 D83 0.01384 0.00023 0.00000 -0.03723 -0.03713 -0.02329 D84 -3.11717 -0.00001 0.00000 -0.05000 -0.05018 3.11584 D85 -0.01561 -0.00022 0.00000 0.06014 0.06095 0.04534 D86 3.11206 0.00013 0.00000 0.06978 0.07015 -3.10097 Item Value Threshold Converged? Maximum Force 0.007346 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.265299 0.001800 NO RMS Displacement 0.058065 0.001200 NO Predicted change in Energy=-1.221071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785873 -2.278186 0.703858 2 6 0 0.458880 -1.944146 -0.610570 3 6 0 -0.828445 -0.656504 1.394591 4 6 0 0.128753 -1.616050 1.742308 5 1 0 1.653261 -2.920319 0.914351 6 1 0 0.461939 -1.726537 2.783603 7 6 0 -0.920810 -1.519093 -0.971625 8 1 0 -0.882931 -0.782635 -1.821236 9 1 0 -1.476291 -2.412874 -1.368869 10 6 0 -1.682755 -0.913977 0.197086 11 1 0 -2.201600 0.029172 -0.124151 12 1 0 -2.486998 -1.632042 0.521949 13 1 0 -1.278322 -0.001624 2.159366 14 1 0 1.095604 -2.280364 -1.444257 15 6 0 0.589018 0.714072 0.640955 16 1 0 0.966222 0.933163 1.644327 17 6 0 1.330067 0.076033 -0.378984 18 1 0 2.308329 -0.396448 -0.278914 19 6 0 0.911560 0.674982 -1.671330 20 6 0 -0.317901 1.672711 -0.061312 21 8 0 -0.065489 1.640008 -1.425099 22 8 0 -1.191105 2.447555 0.297011 23 8 0 1.212160 0.519694 -2.843058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395073 0.000000 3 C 2.390186 2.708487 0.000000 4 C 1.395926 2.398471 1.399237 0.000000 5 H 1.099547 2.169065 3.393281 2.170428 0.000000 6 H 2.175911 3.401143 2.177020 1.098870 2.517632 7 C 2.509230 1.488145 2.520233 2.911428 3.485137 8 H 3.376044 2.148319 3.218761 3.796962 4.299464 9 H 3.071111 2.130636 3.337852 3.590336 3.907005 10 C 2.865660 2.510011 1.493371 2.482373 3.958394 11 H 3.864518 3.347946 2.159233 3.408954 4.963662 12 H 3.341000 3.171467 2.112813 2.886465 4.353778 13 H 3.400314 3.803131 1.102786 2.181781 4.320072 14 H 2.170331 1.101587 3.794463 3.395631 2.506702 15 C 2.999386 2.940982 2.110841 2.618070 3.796862 16 H 3.351084 3.690645 2.410443 2.685040 3.981734 17 C 2.647837 2.212175 2.888141 2.967521 3.279526 18 H 2.612403 2.434302 3.564772 3.212992 2.867563 19 C 3.791902 2.861811 3.768335 4.185038 4.490218 20 C 4.172935 3.739883 2.793841 3.777366 5.092477 21 O 4.539771 3.712759 3.715740 4.546659 5.405896 22 O 5.138734 4.778409 3.312308 4.510409 6.106193 23 O 4.537672 3.409096 4.848215 5.173080 5.113353 6 7 8 9 10 6 H 0.000000 7 C 4.007089 0.000000 8 H 4.889188 1.125008 0.000000 9 H 4.633661 1.124814 1.792872 0.000000 10 C 3.456882 1.520727 2.174992 2.177506 0.000000 11 H 4.316479 2.180771 2.297393 2.835311 1.123354 12 H 3.717557 2.167133 2.963956 2.281758 1.126037 13 H 2.528538 3.497661 4.075721 4.278055 2.201476 14 H 4.310807 2.206545 2.509961 2.576410 3.504326 15 C 3.250180 3.141182 3.235607 4.252374 2.829933 16 H 2.937049 4.051870 4.286427 5.122615 3.538857 17 C 3.742307 2.821718 2.777546 3.879455 3.223209 18 H 3.815404 3.488197 3.565395 4.424627 4.052551 19 C 5.080934 2.942980 2.316748 3.915121 3.570188 20 C 4.500731 3.373393 3.073323 4.443374 2.936078 21 O 5.415254 3.304108 2.587342 4.291781 3.430726 22 O 5.132128 4.173343 3.875057 5.145897 3.398765 23 O 6.104728 3.494063 2.670129 4.242754 4.436037 11 12 13 14 15 11 H 0.000000 12 H 1.805140 0.000000 13 H 2.463299 2.607738 0.000000 14 H 4.236531 4.137793 4.879988 0.000000 15 C 2.973555 3.870438 2.510926 3.683937 0.000000 16 H 3.738959 4.445755 2.485370 4.459019 1.094093 17 C 3.541159 4.277755 3.640459 2.596610 1.412984 18 H 4.532612 5.016297 4.354900 2.525444 2.243979 19 C 3.535902 4.656504 4.464035 2.969766 2.334999 20 C 2.500698 3.995819 2.942314 4.420106 1.494881 21 O 2.974934 4.512318 4.124840 4.088744 2.356759 22 O 2.654628 4.286379 3.078059 5.533017 2.508406 23 O 4.391677 5.443989 5.612354 3.132181 3.544635 16 17 18 19 20 16 H 0.000000 17 C 2.227295 0.000000 18 H 2.695917 1.090985 0.000000 19 C 3.326143 1.484603 2.244493 0.000000 20 C 2.259448 2.316484 3.350501 2.258140 0.000000 21 O 3.314428 2.342638 3.331052 1.395181 1.387334 22 O 2.960186 3.526670 4.545996 3.381949 1.221173 23 O 4.513100 2.506471 2.935258 1.219599 3.377669 21 22 23 21 O 0.000000 22 O 2.210160 0.000000 23 O 2.213165 4.399133 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 2.285154 -0.831592 -0.593392 2 6 0 1.323262 -1.393672 0.246286 3 6 0 1.410510 1.304521 0.027097 4 6 0 2.333605 0.558288 -0.713778 5 1 0 2.874353 -1.469301 -1.268059 6 1 0 2.960582 1.038069 -1.478124 7 6 0 0.873393 -0.686448 1.475931 8 1 0 -0.204294 -0.932639 1.684790 9 1 0 1.452547 -1.090785 2.351317 10 6 0 1.047340 0.822015 1.392913 11 1 0 0.120090 1.340561 1.757937 12 1 0 1.884305 1.133135 2.078956 13 1 0 1.303075 2.390711 -0.130336 14 1 0 1.112104 -2.474026 0.204544 15 6 0 -0.250028 0.682898 -1.118262 16 1 0 0.076274 1.272576 -1.980147 17 6 0 -0.314964 -0.728153 -1.083007 18 1 0 0.064235 -1.419511 -1.836983 19 6 0 -1.481037 -1.096981 -0.241408 20 6 0 -1.366214 1.158235 -0.244848 21 8 0 -2.088712 0.070040 0.222619 22 8 0 -1.761478 2.253568 0.122953 23 8 0 -2.000985 -2.139040 0.120792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327904 0.8806571 0.6783316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2925757920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.011558 0.002092 0.018500 Ang= 2.51 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -8.65D-02 DF= -1.17D-06 DXR= 6.59D-02 DFR= 2.18D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.79D-04 Max=2.68D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.10D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-05 Max=2.34D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-06 Max=3.65D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-07 Max=8.64D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.45D-07 Max=2.66D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.07D-08 Max=4.86D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.17D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.91D-10 Max=6.45D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 9.73D-04 DF= -6.12D-11 DXR= 9.72D-04 DFR= 9.44D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.11D-07 Max=3.86D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.07D-07 Max=1.52D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.78D-08 Max=4.98D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.75D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-09 Max=1.65D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.40D-10 Max=2.86D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=8.85D-11 Max=8.80D-10 NDo= 1 Linear equations converged to 9.926D-11 9.926D-10 after 6 iterations. SCF Done: E(RAM1) = -0.485144044923E-01 a.u. after 5 cycles Convg = 0.3276D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648521 0.000448874 0.000793977 2 6 0.002410799 0.004884003 0.000909890 3 6 -0.001146248 0.001330255 -0.001241346 4 6 0.001376160 -0.000809356 -0.001792659 5 1 -0.000231804 -0.000515495 0.000224651 6 1 0.000350004 -0.000309940 -0.000145256 7 6 0.000459777 0.000517021 0.000011836 8 1 -0.001072137 -0.000998867 -0.000881956 9 1 -0.000059555 -0.000758696 0.001398821 10 6 -0.000454718 -0.000143370 0.000602935 11 1 0.000676591 0.000125166 -0.000161944 12 1 -0.000787911 0.000302938 -0.000284994 13 1 0.000932361 -0.000184601 0.000570934 14 1 -0.000243527 -0.000683183 -0.000311031 15 6 -0.002070065 -0.001562755 -0.001687094 16 1 -0.001671649 -0.000058866 0.000124573 17 6 0.002372112 -0.008306772 -0.001115581 18 1 0.000986097 0.001519929 0.000783624 19 6 0.010310029 -0.008598446 -0.001165996 20 6 -0.003860594 0.005496794 0.020053483 21 8 -0.009261029 0.009231497 -0.015825264 22 8 -0.001730487 0.001356157 0.003310826 23 8 0.003364314 -0.002282290 -0.004172428 ------------------------------------------------------------------- Cartesian Forces: Max 0.020053483 RMS 0.004247053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019116206 RMS 0.002409074 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 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06657 0.00058 0.00200 0.00681 0.00897 Eigenvalues --- 0.01193 0.01281 0.01409 0.01844 0.02101 Eigenvalues --- 0.02215 0.02810 0.02842 0.03164 0.03533 Eigenvalues --- 0.03546 0.03703 0.03930 0.04089 0.04287 Eigenvalues --- 0.04555 0.04673 0.04935 0.05478 0.06398 Eigenvalues --- 0.06776 0.07222 0.07400 0.08141 0.08508 Eigenvalues --- 0.09128 0.09671 0.09955 0.10578 0.11508 Eigenvalues --- 0.12588 0.13751 0.15004 0.17510 0.26537 Eigenvalues --- 0.29558 0.31302 0.33233 0.33868 0.36569 Eigenvalues --- 0.37836 0.40104 0.40135 0.40277 0.40589 Eigenvalues --- 0.40740 0.41138 0.41368 0.42175 0.43903 Eigenvalues --- 0.45125 0.46175 0.53344 0.57435 0.63346 Eigenvalues --- 0.75808 0.95687 0.97094 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.60721 -0.55550 0.14097 -0.13021 0.12676 D30 D73 D29 R1 D35 1 0.12208 -0.12193 0.12163 0.11821 -0.11712 RFO step: Lambda0=1.191795963D-04 Lambda=-3.01559115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02725792 RMS(Int)= 0.00056751 Iteration 2 RMS(Cart)= 0.00062502 RMS(Int)= 0.00016694 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63631 -0.00093 0.00000 -0.00408 -0.00404 2.63227 R2 2.63792 -0.00273 0.00000 0.00058 0.00071 2.63863 R3 2.07784 0.00016 0.00000 0.00032 0.00032 2.07817 R4 2.81219 0.00116 0.00000 0.00234 0.00233 2.81451 R5 2.08170 0.00030 0.00000 0.00140 0.00140 2.08309 R6 4.18041 -0.00203 0.00000 -0.03878 -0.03880 4.14161 R7 2.64417 0.00060 0.00000 -0.00618 -0.00610 2.63808 R8 2.82206 0.00007 0.00000 -0.00494 -0.00500 2.81707 R9 2.08396 -0.00009 0.00000 -0.00066 -0.00066 2.08330 R10 3.98891 -0.00184 0.00000 0.07144 0.07143 4.06034 R11 2.07656 0.00000 0.00000 0.00077 0.00077 2.07734 R12 2.12596 -0.00002 0.00000 -0.00095 -0.00095 2.12500 R13 2.12559 0.00014 0.00000 0.00181 0.00181 2.12740 R14 2.87376 0.00116 0.00000 0.00215 0.00206 2.87582 R15 2.12283 -0.00016 0.00000 0.00020 0.00020 2.12304 R16 2.12790 0.00029 0.00000 0.00083 0.00083 2.12873 R17 2.06754 -0.00047 0.00000 -0.00110 -0.00110 2.06643 R18 2.67015 0.00603 0.00000 -0.00452 -0.00455 2.66560 R19 2.82492 0.00215 0.00000 -0.00993 -0.00991 2.81500 R20 2.06166 0.00030 0.00000 0.00213 0.00213 2.06379 R21 2.80549 0.00203 0.00000 0.00225 0.00224 2.80773 R22 2.63651 0.01730 0.00000 0.03036 0.03034 2.66684 R23 2.30471 0.00513 0.00000 0.00242 0.00242 2.30713 R24 2.62168 0.01912 0.00000 0.04593 0.04592 2.66760 R25 2.30768 0.00307 0.00000 -0.00087 -0.00087 2.30681 A1 2.06803 0.00036 0.00000 -0.00370 -0.00378 2.06426 A2 2.10030 0.00000 0.00000 0.00519 0.00523 2.10553 A3 2.10128 -0.00031 0.00000 -0.00077 -0.00073 2.10055 A4 2.11098 -0.00057 0.00000 -0.00877 -0.00919 2.10180 A5 2.09959 -0.00031 0.00000 0.00082 0.00074 2.10034 A6 1.59852 0.00035 0.00000 0.00735 0.00748 1.60600 A7 2.02577 0.00058 0.00000 -0.00263 -0.00276 2.02301 A8 1.70084 0.00065 0.00000 0.02197 0.02196 1.72280 A9 1.70149 -0.00010 0.00000 0.00317 0.00322 1.70471 A10 2.06279 -0.00043 0.00000 0.01369 0.01318 2.07596 A11 2.11060 -0.00056 0.00000 -0.00703 -0.00732 2.10328 A12 1.64548 -0.00006 0.00000 -0.01530 -0.01513 1.63035 A13 2.00988 0.00098 0.00000 0.01194 0.01182 2.02170 A14 1.78217 0.00064 0.00000 -0.02013 -0.02009 1.76208 A15 1.70718 -0.00059 0.00000 -0.00493 -0.00487 1.70230 A16 2.05155 0.00097 0.00000 0.00658 0.00655 2.05810 A17 2.11124 -0.00103 0.00000 -0.00905 -0.00900 2.10224 A18 2.10814 0.00008 0.00000 0.00199 0.00198 2.11012 A19 1.91664 0.00029 0.00000 0.00449 0.00460 1.92123 A20 1.89292 -0.00012 0.00000 -0.01080 -0.01061 1.88231 A21 1.97330 0.00017 0.00000 0.00771 0.00711 1.98041 A22 1.84428 0.00000 0.00000 0.00515 0.00509 1.84937 A23 1.91429 0.00025 0.00000 0.00340 0.00342 1.91771 A24 1.91788 -0.00061 0.00000 -0.01032 -0.01005 1.90783 A25 1.98039 -0.00070 0.00000 -0.00103 -0.00170 1.97870 A26 1.92706 0.00047 0.00000 0.00130 0.00154 1.92860 A27 1.86208 0.00014 0.00000 0.00413 0.00430 1.86639 A28 1.92381 0.00028 0.00000 -0.00127 -0.00119 1.92262 A29 1.90268 -0.00003 0.00000 0.00090 0.00122 1.90390 A30 1.86295 -0.00014 0.00000 -0.00409 -0.00419 1.85876 A31 1.60491 0.00023 0.00000 -0.02880 -0.02873 1.57618 A32 1.89305 -0.00041 0.00000 -0.00713 -0.00725 1.88580 A33 1.74844 -0.00118 0.00000 -0.00303 -0.00280 1.74564 A34 2.17924 -0.00103 0.00000 0.01231 0.01198 2.19122 A35 2.10781 -0.00296 0.00000 -0.01162 -0.01217 2.09564 A36 1.84279 0.00449 0.00000 0.02201 0.02189 1.86468 A37 1.85604 -0.00079 0.00000 0.00726 0.00717 1.86321 A38 1.53803 0.00100 0.00000 0.01848 0.01861 1.55664 A39 1.73785 -0.00020 0.00000 -0.00153 -0.00154 1.73631 A40 2.21382 -0.00082 0.00000 -0.00950 -0.00975 2.20407 A41 1.87375 0.00176 0.00000 -0.00194 -0.00195 1.87180 A42 2.10289 -0.00108 0.00000 -0.00034 -0.00043 2.10246 A43 1.89952 -0.00021 0.00000 0.00223 0.00212 1.90164 A44 2.36811 -0.00304 0.00000 -0.01353 -0.01349 2.35461 A45 2.01555 0.00325 0.00000 0.01132 0.01136 2.02692 A46 1.91379 -0.00248 0.00000 -0.01119 -0.01125 1.90254 A47 2.35021 -0.00167 0.00000 0.00106 0.00109 2.35130 A48 2.01917 0.00415 0.00000 0.01014 0.01017 2.02933 A49 1.89358 -0.00353 0.00000 -0.00961 -0.00977 1.88381 D1 -0.56468 -0.00042 0.00000 -0.01320 -0.01298 -0.57766 D2 2.91359 0.00053 0.00000 0.02414 0.02433 2.93792 D3 1.17481 0.00048 0.00000 0.01594 0.01600 1.19081 D4 2.75250 -0.00067 0.00000 -0.01769 -0.01762 2.73488 D5 -0.05241 0.00028 0.00000 0.01965 0.01969 -0.03272 D6 -1.79119 0.00023 0.00000 0.01145 0.01136 -1.77983 D7 0.00543 0.00023 0.00000 -0.00063 -0.00069 0.00474 D8 -2.96979 0.00008 0.00000 0.00235 0.00215 -2.96764 D9 2.97133 0.00051 0.00000 0.00448 0.00456 2.97588 D10 -0.00389 0.00036 0.00000 0.00746 0.00739 0.00351 D11 2.58737 0.00102 0.00000 0.06539 0.06530 2.65267 D12 -1.68837 0.00111 0.00000 0.06795 0.06792 -1.62044 D13 0.44320 0.00036 0.00000 0.05223 0.05230 0.49550 D14 -0.87735 -0.00004 0.00000 0.03025 0.03029 -0.84706 D15 1.13009 0.00005 0.00000 0.03282 0.03292 1.16301 D16 -3.02152 -0.00070 0.00000 0.01710 0.01729 -3.00423 D17 0.90532 0.00033 0.00000 0.04485 0.04492 0.95025 D18 2.91277 0.00042 0.00000 0.04741 0.04755 2.96032 D19 -1.23885 -0.00033 0.00000 0.03170 0.03192 -1.20693 D20 -1.07438 0.00009 0.00000 0.00507 0.00509 -1.06929 D21 1.15955 -0.00057 0.00000 0.00278 0.00285 1.16240 D22 -3.01853 -0.00151 0.00000 0.00560 0.00567 -3.01286 D23 1.04620 -0.00035 0.00000 -0.00010 -0.00016 1.04604 D24 -3.00306 -0.00102 0.00000 -0.00239 -0.00241 -3.00546 D25 -0.89795 -0.00196 0.00000 0.00043 0.00042 -0.89753 D26 3.09971 0.00037 0.00000 0.00264 0.00266 3.10237 D27 -0.94955 -0.00030 0.00000 0.00035 0.00042 -0.94913 D28 1.15556 -0.00124 0.00000 0.00317 0.00324 1.15881 D29 0.63863 0.00024 0.00000 -0.01738 -0.01763 0.62100 D30 -2.66902 0.00027 0.00000 -0.02146 -0.02158 -2.69061 D31 -2.99071 0.00048 0.00000 0.02846 0.02808 -2.96264 D32 -0.01519 0.00052 0.00000 0.02438 0.02413 0.00894 D33 -1.21471 -0.00036 0.00000 0.01161 0.01159 -1.20312 D34 1.76082 -0.00033 0.00000 0.00753 0.00764 1.76846 D35 -0.71068 0.00045 0.00000 0.05890 0.05887 -0.65181 D36 -2.88036 0.00023 0.00000 0.06033 0.06051 -2.81985 D37 1.38487 0.00008 0.00000 0.06220 0.06228 1.44715 D38 2.89112 0.00061 0.00000 0.02093 0.02055 2.91168 D39 0.72144 0.00040 0.00000 0.02236 0.02219 0.74363 D40 -1.29651 0.00025 0.00000 0.02423 0.02396 -1.27255 D41 1.06310 0.00061 0.00000 0.03343 0.03320 1.09629 D42 -1.10659 0.00039 0.00000 0.03486 0.03483 -1.07175 D43 -3.12454 0.00024 0.00000 0.03673 0.03660 -3.08794 D44 -1.23441 -0.00003 0.00000 0.00718 0.00708 -1.22733 D45 0.99796 -0.00117 0.00000 0.00558 0.00565 1.00361 D46 2.92387 0.00314 0.00000 0.02627 0.02624 2.95012 D47 2.95376 0.00030 0.00000 0.00158 0.00150 2.95525 D48 -1.09706 -0.00084 0.00000 -0.00003 0.00007 -1.09700 D49 0.82885 0.00347 0.00000 0.02066 0.02066 0.84952 D50 0.89559 -0.00071 0.00000 -0.00407 -0.00422 0.89136 D51 3.12795 -0.00186 0.00000 -0.00568 -0.00565 3.12230 D52 -1.22932 0.00245 0.00000 0.01501 0.01494 -1.21438 D53 0.17091 -0.00027 0.00000 -0.07055 -0.07057 0.10033 D54 2.34235 0.00005 0.00000 -0.07058 -0.07072 2.27163 D55 -1.90143 0.00002 0.00000 -0.07572 -0.07576 -1.97719 D56 -1.97457 -0.00095 0.00000 -0.08428 -0.08419 -2.05876 D57 0.19687 -0.00063 0.00000 -0.08431 -0.08434 0.11253 D58 2.23628 -0.00066 0.00000 -0.08946 -0.08938 2.14690 D59 2.28843 -0.00075 0.00000 -0.08655 -0.08654 2.20190 D60 -1.82331 -0.00043 0.00000 -0.08659 -0.08669 -1.90999 D61 0.21609 -0.00046 0.00000 -0.09173 -0.09172 0.12437 D62 0.04814 0.00020 0.00000 -0.00954 -0.00954 0.03861 D63 -1.70064 -0.00013 0.00000 -0.03578 -0.03563 -1.73627 D64 1.89567 0.00035 0.00000 -0.00905 -0.00911 1.88656 D65 1.89900 -0.00039 0.00000 -0.04713 -0.04745 1.85155 D66 0.15022 -0.00072 0.00000 -0.07336 -0.07354 0.07668 D67 -2.53666 -0.00024 0.00000 -0.04663 -0.04702 -2.58368 D68 -1.81326 -0.00025 0.00000 -0.01286 -0.01291 -1.82618 D69 2.72114 -0.00058 0.00000 -0.03909 -0.03901 2.68213 D70 0.03426 -0.00010 0.00000 -0.01236 -0.01248 0.02177 D71 -2.01509 0.00006 0.00000 0.02812 0.02824 -1.98685 D72 1.13247 -0.00059 0.00000 0.02681 0.02704 1.15952 D73 2.54954 0.00133 0.00000 0.06757 0.06719 2.61673 D74 -0.58609 0.00068 0.00000 0.06626 0.06600 -0.52009 D75 -0.05004 0.00057 0.00000 0.02609 0.02612 -0.02391 D76 3.09753 -0.00009 0.00000 0.02478 0.02493 3.12245 D77 1.92153 -0.00053 0.00000 0.00276 0.00242 1.92395 D78 -1.21688 -0.00050 0.00000 -0.00735 -0.00744 -1.22431 D79 -0.00864 -0.00012 0.00000 -0.00397 -0.00419 -0.01284 D80 3.13614 -0.00009 0.00000 -0.01407 -0.01406 3.12208 D81 -2.73010 0.00030 0.00000 0.02355 0.02335 -2.70676 D82 0.41468 0.00033 0.00000 0.01344 0.01349 0.42817 D83 -0.02329 0.00060 0.00000 0.02103 0.02103 -0.00225 D84 3.11584 0.00056 0.00000 0.02880 0.02876 -3.13859 D85 0.04534 -0.00082 0.00000 -0.02971 -0.02947 0.01586 D86 -3.10097 -0.00031 0.00000 -0.02870 -0.02854 -3.12951 Item Value Threshold Converged? Maximum Force 0.019116 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.117535 0.001800 NO RMS Displacement 0.027217 0.001200 NO Predicted change in Energy=-1.666380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795887 -2.267441 0.700757 2 6 0 0.472222 -1.928847 -0.611061 3 6 0 -0.848986 -0.674926 1.395190 4 6 0 0.119020 -1.620988 1.736909 5 1 0 1.668516 -2.900772 0.917070 6 1 0 0.453369 -1.735964 2.777777 7 6 0 -0.920529 -1.540103 -0.967941 8 1 0 -0.912844 -0.844832 -1.851709 9 1 0 -1.461118 -2.467159 -1.308072 10 6 0 -1.686389 -0.904852 0.183515 11 1 0 -2.164509 0.054758 -0.152218 12 1 0 -2.525970 -1.590442 0.490133 13 1 0 -1.288483 -0.020415 2.165790 14 1 0 1.106773 -2.267658 -1.446330 15 6 0 0.597828 0.718986 0.633357 16 1 0 0.956417 0.910656 1.648463 17 6 0 1.329226 0.075807 -0.386987 18 1 0 2.318745 -0.375325 -0.286783 19 6 0 0.900179 0.671263 -1.678854 20 6 0 -0.308657 1.694220 -0.034638 21 8 0 -0.088727 1.646366 -1.428213 22 8 0 -1.153199 2.486199 0.352218 23 8 0 1.210250 0.508057 -2.848372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392936 0.000000 3 C 2.392478 2.709788 0.000000 4 C 1.396302 2.394262 1.396010 0.000000 5 H 1.099718 2.170470 3.394231 2.170465 0.000000 6 H 2.171128 3.394375 2.175655 1.099279 2.509101 7 C 2.501931 1.489377 2.517547 2.898866 3.479632 8 H 3.385064 2.152372 3.251969 3.813836 4.307719 9 H 3.028094 2.124479 3.300672 3.533377 3.864439 10 C 2.878521 2.517840 1.490727 2.487044 3.972050 11 H 3.857994 3.331303 2.158127 3.404620 4.956875 12 H 3.396679 3.211900 2.114137 2.924271 4.415082 13 H 3.397064 3.801723 1.102437 2.174130 4.312725 14 H 2.169478 1.102326 3.799477 3.395122 2.510389 15 C 2.993746 2.928373 2.148639 2.631076 3.785434 16 H 3.320274 3.660965 2.416133 2.668010 3.945757 17 C 2.637887 2.191644 2.912793 2.975676 3.267370 18 H 2.621914 2.434796 3.599071 3.238178 2.872271 19 C 3.782778 2.843220 3.784383 4.187131 4.482031 20 C 4.177988 3.750820 2.819436 3.783106 5.092044 21 O 4.542349 3.710060 3.733363 4.553763 5.409687 22 O 5.149516 4.802347 3.342611 4.517178 6.107421 23 O 4.524534 3.389506 4.862893 5.171887 5.099870 6 7 8 9 10 6 H 0.000000 7 C 3.994542 0.000000 8 H 4.908441 1.124503 0.000000 9 H 4.571003 1.125770 1.796689 0.000000 10 C 3.464030 1.521820 2.178098 2.171723 0.000000 11 H 4.317967 2.180934 2.294384 2.861961 1.123462 12 H 3.759116 2.169321 2.939785 2.266293 1.126475 13 H 2.520254 3.502159 4.118382 4.252538 2.206802 14 H 4.307287 2.206387 2.503521 2.579337 3.509328 15 C 3.262849 3.158013 3.302001 4.261446 2.838459 16 H 2.921131 4.046569 4.339018 5.098550 3.525133 17 C 3.750383 2.830207 2.831937 3.886013 3.221971 18 H 3.836990 3.509071 3.621131 4.439162 4.067268 19 C 5.084874 2.951359 2.369699 3.944984 3.555684 20 C 4.500724 3.421446 3.180185 4.501875 2.949731 21 O 5.424424 3.325256 2.657929 4.338085 3.414513 22 O 5.127480 4.243591 4.001355 5.233272 3.436856 23 O 6.104265 3.503027 2.707614 4.284932 4.424835 11 12 13 14 15 11 H 0.000000 12 H 1.802763 0.000000 13 H 2.479160 2.608484 0.000000 14 H 4.215403 4.171970 4.882086 0.000000 15 C 2.947683 3.887427 2.540321 3.674802 0.000000 16 H 3.703403 4.441199 2.484773 4.438697 1.093509 17 C 3.501677 4.290485 3.657640 2.581380 1.410576 18 H 4.505845 5.054836 4.376433 2.528705 2.237349 19 C 3.478938 4.643093 4.477717 2.955335 2.332384 20 C 2.479083 3.997608 2.956673 4.437657 1.489635 21 O 2.910369 4.482983 4.139376 4.092570 2.362512 22 O 2.681252 4.303781 3.096846 5.562500 2.503633 23 O 4.343239 5.432187 5.627146 3.111434 3.541467 16 17 18 19 20 16 H 0.000000 17 C 2.231371 0.000000 18 H 2.693485 1.092112 0.000000 19 C 3.336391 1.485789 2.246227 0.000000 20 C 2.246600 2.329393 3.354077 2.282799 0.000000 21 O 3.331595 2.358261 3.344550 1.411233 1.411634 22 O 2.934803 3.538199 4.544341 3.411101 1.220713 23 O 4.521950 2.501881 2.927603 1.220882 3.410449 21 22 23 21 O 0.000000 22 O 2.237936 0.000000 23 O 2.236054 4.443277 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 2.281257 -0.800927 -0.625069 2 6 0 1.328676 -1.383816 0.207459 3 6 0 1.413502 1.320649 0.060398 4 6 0 2.325647 0.592357 -0.705386 5 1 0 2.869203 -1.416698 -1.321147 6 1 0 2.945569 1.087021 -1.466581 7 6 0 0.911745 -0.706374 1.466618 8 1 0 -0.142415 -0.995986 1.730016 9 1 0 1.558240 -1.099374 2.300257 10 6 0 1.032564 0.809507 1.407946 11 1 0 0.076860 1.287765 1.754452 12 1 0 1.835310 1.143033 2.124400 13 1 0 1.294582 2.405858 -0.093048 14 1 0 1.131890 -2.467186 0.155426 15 6 0 -0.272579 0.684240 -1.109545 16 1 0 0.072020 1.294508 -1.948942 17 6 0 -0.315365 -0.725450 -1.083658 18 1 0 0.048706 -1.397526 -1.863705 19 6 0 -1.467733 -1.115589 -0.230775 20 6 0 -1.385178 1.165679 -0.243894 21 8 0 -2.092019 0.051733 0.258312 22 8 0 -1.793028 2.263893 0.099217 23 8 0 -1.965599 -2.176011 0.113009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195899 0.8799063 0.6745064 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4252202533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004395 -0.002152 -0.005283 Ang= -0.83 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -7.16D-02 DF= -2.39D-07 DXR= 5.39D-02 DFR= 1.37D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.27D-04 Max=2.06D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.28D-05 Max=9.18D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.38D-06 Max=1.49D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-06 Max=2.73D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.50D-07 Max=5.86D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.73D-08 Max=2.00D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-08 Max=3.28D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.16D-09 Max=6.51D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=5.60D-10 Max=3.18D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -7.91D-04 DF= -1.98D-11 DXR= 7.92D-04 DFR= 6.28D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.44D-07 Max=2.32D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.34D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-08 Max=3.30D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.97D-09 Max=4.31D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.01D-10 Max=5.45D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.66D-10 Max=1.94D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.88D-11 Max=6.51D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.02D-11 Max=9.99D-11 NDo= 1 Linear equations converged to 5.604D-11 5.604D-10 after 7 iterations. SCF Done: E(RAM1) = -0.500947857145E-01 a.u. after 5 cycles Convg = 0.7194D-08 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020536 -0.000590513 0.000274152 2 6 0.000490431 0.001526945 -0.000835258 3 6 -0.000665898 -0.000478453 0.000549741 4 6 0.000336299 0.000478654 0.000056243 5 1 -0.000117631 -0.000141346 0.000030898 6 1 -0.000030215 0.000068480 0.000039306 7 6 -0.000024326 0.000011929 -0.000203777 8 1 -0.000282188 -0.000376696 -0.000310608 9 1 0.000204569 -0.000318877 0.000577000 10 6 0.000242844 -0.000045972 0.000114105 11 1 0.000627973 0.000263649 0.000007096 12 1 -0.000296557 0.000289821 -0.000202648 13 1 0.000140335 0.000031567 -0.000055917 14 1 -0.000195567 0.000028150 -0.000090273 15 6 0.000117863 0.000038564 -0.000472384 16 1 -0.000587846 -0.000601347 0.000189713 17 6 0.000034315 -0.001590852 0.000147457 18 1 0.000201703 0.000522686 0.000213091 19 6 -0.000432423 0.001267315 0.000099909 20 6 0.000800677 0.000788011 -0.001727072 21 8 -0.000917774 -0.000959394 0.001724156 22 8 0.000747831 -0.000481916 -0.000884434 23 8 -0.000414949 0.000269595 0.000759504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727072 RMS 0.000587159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409902 RMS 0.000318780 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 8 9 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06598 -0.00339 0.00504 0.00745 0.00895 Eigenvalues --- 0.01190 0.01280 0.01407 0.01846 0.02094 Eigenvalues --- 0.02218 0.02812 0.02844 0.03181 0.03536 Eigenvalues --- 0.03549 0.03708 0.03913 0.04087 0.04333 Eigenvalues --- 0.04561 0.04679 0.04940 0.05440 0.06381 Eigenvalues --- 0.06778 0.07219 0.07416 0.08138 0.08495 Eigenvalues --- 0.09122 0.09677 0.09960 0.10576 0.11510 Eigenvalues --- 0.12578 0.13708 0.15028 0.17474 0.26737 Eigenvalues --- 0.29560 0.31626 0.33153 0.33986 0.36584 Eigenvalues --- 0.37810 0.40105 0.40135 0.40274 0.40577 Eigenvalues --- 0.40746 0.41171 0.41366 0.42165 0.43890 Eigenvalues --- 0.45023 0.46106 0.53243 0.57388 0.63373 Eigenvalues --- 0.75780 0.95723 0.97312 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.60430 -0.55770 0.14070 -0.12999 0.12920 D29 D30 D73 R1 D4 1 0.12263 0.12247 -0.12003 0.11790 -0.11565 RFO step: Lambda0=4.470081863D-06 Lambda=-3.88219543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06903430 RMS(Int)= 0.00243563 Iteration 2 RMS(Cart)= 0.00291295 RMS(Int)= 0.00053673 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00053672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00066 0.00000 0.01042 0.01076 2.64302 R2 2.63863 0.00039 0.00000 0.00392 0.00453 2.64316 R3 2.07817 -0.00001 0.00000 -0.00123 -0.00123 2.07694 R4 2.81451 -0.00022 0.00000 0.00108 0.00090 2.81541 R5 2.08309 -0.00005 0.00000 -0.00104 -0.00104 2.08205 R6 4.14161 -0.00048 0.00000 -0.05433 -0.05440 4.08721 R7 2.63808 0.00001 0.00000 -0.00467 -0.00443 2.63365 R8 2.81707 -0.00018 0.00000 -0.00295 -0.00298 2.81408 R9 2.08330 -0.00008 0.00000 -0.00146 -0.00146 2.08184 R10 4.06034 -0.00033 0.00000 0.04496 0.04483 4.10517 R11 2.07734 0.00002 0.00000 0.00038 0.00038 2.07772 R12 2.12500 0.00001 0.00000 -0.00135 -0.00135 2.12366 R13 2.12740 -0.00001 0.00000 0.00099 0.00099 2.12839 R14 2.87582 0.00002 0.00000 0.00106 0.00079 2.87661 R15 2.12304 -0.00004 0.00000 0.00145 0.00145 2.12449 R16 2.12873 -0.00001 0.00000 -0.00095 -0.00095 2.12778 R17 2.06643 -0.00012 0.00000 -0.00296 -0.00296 2.06348 R18 2.66560 -0.00044 0.00000 -0.00112 -0.00157 2.66404 R19 2.81500 0.00019 0.00000 0.00019 -0.00002 2.81499 R20 2.06379 -0.00001 0.00000 0.00072 0.00072 2.06451 R21 2.80773 0.00008 0.00000 0.00946 0.00960 2.81733 R22 2.66684 -0.00099 0.00000 -0.02218 -0.02200 2.64484 R23 2.30713 -0.00087 0.00000 -0.00451 -0.00451 2.30263 R24 2.66760 -0.00241 0.00000 -0.04130 -0.04131 2.62629 R25 2.30681 -0.00111 0.00000 -0.00178 -0.00178 2.30503 A1 2.06426 -0.00008 0.00000 0.00012 -0.00039 2.06387 A2 2.10553 0.00007 0.00000 0.00128 0.00152 2.10705 A3 2.10055 0.00001 0.00000 -0.00053 -0.00029 2.10026 A4 2.10180 -0.00010 0.00000 -0.02036 -0.02156 2.08024 A5 2.10034 0.00015 0.00000 0.00471 0.00444 2.10478 A6 1.60600 -0.00008 0.00000 0.01859 0.01885 1.62485 A7 2.02301 -0.00011 0.00000 -0.00268 -0.00269 2.02032 A8 1.72280 0.00009 0.00000 0.02373 0.02354 1.74634 A9 1.70471 0.00017 0.00000 0.00824 0.00844 1.71315 A10 2.07596 0.00006 0.00000 0.01927 0.01765 2.09362 A11 2.10328 0.00001 0.00000 0.00356 0.00345 2.10673 A12 1.63035 -0.00008 0.00000 -0.02794 -0.02762 1.60273 A13 2.02170 0.00003 0.00000 0.00057 0.00056 2.02226 A14 1.76208 -0.00020 0.00000 -0.02644 -0.02654 1.73554 A15 1.70230 0.00006 0.00000 -0.00008 0.00019 1.70250 A16 2.05810 -0.00007 0.00000 0.00421 0.00362 2.06171 A17 2.10224 0.00010 0.00000 0.00111 0.00140 2.10363 A18 2.11012 -0.00003 0.00000 -0.00518 -0.00488 2.10524 A19 1.92123 -0.00005 0.00000 0.00295 0.00372 1.92495 A20 1.88231 -0.00004 0.00000 -0.01419 -0.01329 1.86902 A21 1.98041 -0.00001 0.00000 0.00274 -0.00008 1.98033 A22 1.84937 0.00003 0.00000 0.00850 0.00810 1.85747 A23 1.91771 0.00005 0.00000 0.00472 0.00557 1.92328 A24 1.90783 0.00002 0.00000 -0.00473 -0.00400 1.90383 A25 1.97870 0.00022 0.00000 0.01072 0.00807 1.98677 A26 1.92860 -0.00010 0.00000 -0.00974 -0.00876 1.91984 A27 1.86639 -0.00007 0.00000 0.00783 0.00844 1.87482 A28 1.92262 -0.00016 0.00000 -0.00781 -0.00715 1.91548 A29 1.90390 0.00002 0.00000 0.00037 0.00117 1.90507 A30 1.85876 0.00009 0.00000 -0.00147 -0.00184 1.85692 A31 1.57618 -0.00038 0.00000 -0.02668 -0.02596 1.55022 A32 1.88580 0.00022 0.00000 -0.00184 -0.00300 1.88280 A33 1.74564 0.00022 0.00000 -0.01024 -0.00987 1.73577 A34 2.19122 0.00018 0.00000 0.01544 0.01539 2.20660 A35 2.09564 0.00017 0.00000 0.01075 0.01042 2.10606 A36 1.86468 -0.00034 0.00000 -0.00412 -0.00453 1.86015 A37 1.86321 0.00004 0.00000 0.00943 0.00808 1.87129 A38 1.55664 0.00012 0.00000 0.00883 0.00920 1.56584 A39 1.73631 0.00011 0.00000 0.01226 0.01331 1.74962 A40 2.20407 0.00005 0.00000 -0.01041 -0.01007 2.19400 A41 1.87180 -0.00055 0.00000 -0.01253 -0.01292 1.85888 A42 2.10246 0.00040 0.00000 0.00902 0.00859 2.11105 A43 1.90164 0.00035 0.00000 0.00472 0.00442 1.90606 A44 2.35461 0.00012 0.00000 0.00735 0.00747 2.36209 A45 2.02692 -0.00047 0.00000 -0.01201 -0.01189 2.01503 A46 1.90254 0.00056 0.00000 0.00939 0.00852 1.91106 A47 2.35130 0.00038 0.00000 0.00885 0.00920 2.36051 A48 2.02933 -0.00094 0.00000 -0.01816 -0.01781 2.01152 A49 1.88381 -0.00001 0.00000 0.00421 0.00357 1.88739 D1 -0.57766 -0.00014 0.00000 -0.03238 -0.03202 -0.60968 D2 2.93792 0.00007 0.00000 0.02496 0.02499 2.96291 D3 1.19081 -0.00010 0.00000 0.00352 0.00297 1.19377 D4 2.73488 -0.00012 0.00000 -0.03808 -0.03765 2.69724 D5 -0.03272 0.00008 0.00000 0.01927 0.01936 -0.01336 D6 -1.77983 -0.00008 0.00000 -0.00218 -0.00266 -1.78250 D7 0.00474 0.00013 0.00000 0.00046 0.00054 0.00528 D8 -2.96764 0.00009 0.00000 0.00006 0.00012 -2.96752 D9 2.97588 0.00012 0.00000 0.00632 0.00633 2.98222 D10 0.00351 0.00008 0.00000 0.00592 0.00591 0.00942 D11 2.65267 0.00022 0.00000 0.11702 0.11634 2.76902 D12 -1.62044 0.00021 0.00000 0.12080 0.12051 -1.49993 D13 0.49550 0.00019 0.00000 0.10659 0.10622 0.60172 D14 -0.84706 0.00007 0.00000 0.06386 0.06375 -0.78331 D15 1.16301 0.00006 0.00000 0.06763 0.06792 1.23093 D16 -3.00423 0.00005 0.00000 0.05343 0.05362 -2.95061 D17 0.95025 0.00028 0.00000 0.08523 0.08533 1.03557 D18 2.96032 0.00027 0.00000 0.08900 0.08950 3.04981 D19 -1.20693 0.00026 0.00000 0.07480 0.07520 -1.13173 D20 -1.06929 -0.00008 0.00000 0.06656 0.06645 -1.00284 D21 1.16240 0.00002 0.00000 0.06076 0.06098 1.22338 D22 -3.01286 0.00046 0.00000 0.07260 0.07280 -2.94005 D23 1.04604 -0.00019 0.00000 0.05269 0.05203 1.09806 D24 -3.00546 -0.00009 0.00000 0.04689 0.04655 -2.95891 D25 -0.89753 0.00035 0.00000 0.05873 0.05838 -0.83915 D26 3.10237 -0.00024 0.00000 0.05745 0.05719 -3.12362 D27 -0.94913 -0.00014 0.00000 0.05166 0.05172 -0.89740 D28 1.15881 0.00030 0.00000 0.06349 0.06355 1.22235 D29 0.62100 -0.00020 0.00000 -0.03917 -0.03960 0.58140 D30 -2.69061 -0.00014 0.00000 -0.03813 -0.03854 -2.72915 D31 -2.96264 0.00006 0.00000 0.02052 0.02048 -2.94215 D32 0.00894 0.00012 0.00000 0.02157 0.02154 0.03048 D33 -1.20312 0.00008 0.00000 0.00397 0.00440 -1.19872 D34 1.76846 0.00014 0.00000 0.00501 0.00546 1.77392 D35 -0.65181 0.00013 0.00000 0.11318 0.11324 -0.53857 D36 -2.81985 0.00025 0.00000 0.12305 0.12348 -2.69637 D37 1.44715 0.00024 0.00000 0.12544 0.12552 1.57267 D38 2.91168 -0.00011 0.00000 0.05575 0.05551 2.96718 D39 0.74363 0.00001 0.00000 0.06562 0.06575 0.80938 D40 -1.27255 0.00000 0.00000 0.06801 0.06778 -1.20477 D41 1.09629 -0.00007 0.00000 0.07013 0.06950 1.16580 D42 -1.07175 0.00005 0.00000 0.08000 0.07975 -0.99201 D43 -3.08794 0.00004 0.00000 0.08238 0.08178 -3.00616 D44 -1.22733 -0.00003 0.00000 0.06074 0.06057 -1.16675 D45 1.00361 0.00007 0.00000 0.06587 0.06592 1.06953 D46 2.95012 -0.00014 0.00000 0.05646 0.05594 3.00606 D47 2.95525 -0.00003 0.00000 0.05287 0.05316 3.00842 D48 -1.09700 0.00007 0.00000 0.05801 0.05851 -1.03848 D49 0.84952 -0.00015 0.00000 0.04859 0.04853 0.89804 D50 0.89136 -0.00002 0.00000 0.05901 0.05906 0.95042 D51 3.12230 0.00007 0.00000 0.06415 0.06441 -3.09648 D52 -1.21438 -0.00014 0.00000 0.05473 0.05442 -1.15995 D53 0.10033 -0.00022 0.00000 -0.14019 -0.14037 -0.04004 D54 2.27163 -0.00031 0.00000 -0.15112 -0.15150 2.12013 D55 -1.97719 -0.00029 0.00000 -0.15714 -0.15710 -2.13429 D56 -2.05876 -0.00019 0.00000 -0.14964 -0.14948 -2.20824 D57 0.11253 -0.00028 0.00000 -0.16057 -0.16061 -0.04807 D58 2.14690 -0.00025 0.00000 -0.16659 -0.16621 1.98069 D59 2.20190 -0.00027 0.00000 -0.15983 -0.16010 2.04180 D60 -1.90999 -0.00036 0.00000 -0.17076 -0.17123 -2.08122 D61 0.12437 -0.00033 0.00000 -0.17678 -0.17683 -0.05245 D62 0.03861 0.00014 0.00000 -0.07374 -0.07392 -0.03532 D63 -1.73627 -0.00008 0.00000 -0.08830 -0.08791 -1.82418 D64 1.88656 0.00006 0.00000 -0.06117 -0.06098 1.82557 D65 1.85155 -0.00010 0.00000 -0.10285 -0.10330 1.74826 D66 0.07668 -0.00032 0.00000 -0.11742 -0.11728 -0.04060 D67 -2.58368 -0.00018 0.00000 -0.09029 -0.09035 -2.67404 D68 -1.82618 -0.00006 0.00000 -0.05963 -0.05964 -1.88581 D69 2.68213 -0.00028 0.00000 -0.07419 -0.07362 2.60851 D70 0.02177 -0.00014 0.00000 -0.04706 -0.04669 -0.02492 D71 -1.98685 0.00013 0.00000 0.07677 0.07797 -1.90888 D72 1.15952 -0.00016 0.00000 0.05629 0.05701 1.21652 D73 2.61673 0.00041 0.00000 0.11183 0.11223 2.72896 D74 -0.52009 0.00012 0.00000 0.09135 0.09127 -0.42882 D75 -0.02391 0.00036 0.00000 0.06937 0.06942 0.04551 D76 3.12245 0.00006 0.00000 0.04888 0.04845 -3.11228 D77 1.92395 -0.00023 0.00000 0.02098 0.02019 1.94414 D78 -1.22431 -0.00004 0.00000 0.03343 0.03252 -1.19180 D79 -0.01284 -0.00015 0.00000 0.00958 0.01010 -0.00274 D80 3.12208 0.00003 0.00000 0.02204 0.02243 -3.13868 D81 -2.70676 0.00007 0.00000 0.04075 0.04122 -2.66553 D82 0.42817 0.00025 0.00000 0.05320 0.05355 0.48172 D83 -0.00225 0.00038 0.00000 0.03415 0.03369 0.03143 D84 -3.13859 0.00023 0.00000 0.02426 0.02402 -3.11456 D85 0.01586 -0.00045 0.00000 -0.06337 -0.06317 -0.04731 D86 -3.12951 -0.00021 0.00000 -0.04707 -0.04679 3.10689 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.311104 0.001800 NO RMS Displacement 0.068966 0.001200 NO Predicted change in Energy=-2.048460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808700 -2.255914 0.718451 2 6 0 0.509014 -1.921594 -0.606155 3 6 0 -0.876018 -0.687176 1.379814 4 6 0 0.097398 -1.617406 1.739585 5 1 0 1.681436 -2.880156 0.956363 6 1 0 0.408139 -1.725541 2.788681 7 6 0 -0.898132 -1.597816 -0.973265 8 1 0 -0.924633 -0.993576 -1.920416 9 1 0 -1.412925 -2.572873 -1.203032 10 6 0 -1.662402 -0.879453 0.129938 11 1 0 -2.032210 0.112628 -0.248099 12 1 0 -2.577404 -1.479157 0.396280 13 1 0 -1.328898 -0.025932 2.135671 14 1 0 1.151240 -2.268995 -1.431241 15 6 0 0.623906 0.702786 0.646748 16 1 0 0.978112 0.826286 1.672238 17 6 0 1.316749 0.074999 -0.408352 18 1 0 2.323920 -0.344150 -0.349529 19 6 0 0.814735 0.690359 -1.670098 20 6 0 -0.268648 1.719612 0.023529 21 8 0 -0.152262 1.653413 -1.359778 22 8 0 -1.056414 2.552482 0.440173 23 8 0 1.045621 0.543766 -2.857506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398628 0.000000 3 C 2.395123 2.717752 0.000000 4 C 1.398699 2.400928 1.393665 0.000000 5 H 1.099067 2.175977 3.395445 2.171900 0.000000 6 H 2.174304 3.401988 2.170753 1.099480 2.512331 7 C 2.491640 1.489853 2.523239 2.889813 3.467280 8 H 3.400229 2.154958 3.314779 3.850885 4.315859 9 H 2.954349 2.115248 3.242717 3.442817 3.785826 10 C 2.889176 2.518518 1.489147 2.496484 3.983345 11 H 3.822954 3.274764 2.150945 3.388087 4.919212 12 H 3.488961 3.275149 2.118794 2.996356 4.518209 13 H 3.398626 3.806450 1.101664 2.173475 4.312711 14 H 2.176851 1.101776 3.809719 3.404305 2.520968 15 C 2.965333 2.910385 2.172361 2.618167 3.748561 16 H 3.230847 3.600274 2.411199 2.598428 3.839903 17 C 2.638362 2.162856 2.930303 2.994109 3.275421 18 H 2.662953 2.418279 3.653478 3.308018 2.923947 19 C 3.792853 2.836854 3.749429 4.179270 4.516420 20 C 4.177129 3.776195 2.828610 3.770216 5.082408 21 O 4.530488 3.712938 3.675260 4.512941 5.411118 22 O 5.164955 4.854145 3.377995 4.517490 6.105393 23 O 4.547726 3.381498 4.812774 5.167498 5.164600 6 7 8 9 10 6 H 0.000000 7 C 3.984331 0.000000 8 H 4.948499 1.123790 0.000000 9 H 4.468559 1.126295 1.802012 0.000000 10 C 3.474467 1.522238 2.182035 2.169497 0.000000 11 H 4.307691 2.176606 2.290645 2.916731 1.124231 12 H 3.833765 2.170181 2.886957 2.260537 1.125972 13 H 2.516424 3.510251 4.189464 4.200108 2.205151 14 H 4.319176 2.204575 2.485002 2.592174 3.504952 15 C 3.245182 3.199033 3.444698 4.277886 2.828034 16 H 2.843086 4.049105 4.454155 5.053565 3.501507 17 C 3.780018 2.832514 2.907229 3.885082 3.174283 18 H 3.927700 3.513168 3.666406 4.433924 4.050580 19 C 5.087495 2.941979 2.433865 3.978606 3.441024 20 C 4.469137 3.520679 3.401562 4.608606 2.951104 21 O 5.379692 3.358006 2.813791 4.413086 3.303813 22 O 5.095281 4.387235 4.261956 5.394115 3.498806 23 O 6.118461 3.451799 2.668980 4.300601 4.275951 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 H 2.489218 2.587684 0.000000 14 H 4.148049 4.226875 4.889303 0.000000 15 C 2.864261 3.882267 2.561516 3.664370 0.000000 16 H 3.641297 4.425475 2.502667 4.386607 1.091945 17 C 3.353002 4.269340 3.671742 2.562812 1.409747 18 H 4.381188 5.086006 4.429511 2.500062 2.231299 19 C 3.234340 4.525851 4.426298 2.987987 2.324725 20 C 2.401319 3.962502 2.938060 4.476766 1.489627 21 O 2.672836 4.333364 4.052509 4.133946 2.352078 22 O 2.716392 4.309228 3.097931 5.623395 2.507493 23 O 4.058069 5.273106 5.558302 3.155473 3.533119 16 17 18 19 20 16 H 0.000000 17 C 2.237848 0.000000 18 H 2.696046 1.092493 0.000000 19 C 3.349086 1.490869 2.256491 0.000000 20 C 2.251818 2.324814 3.334621 2.258640 0.000000 21 O 3.339910 2.356819 3.338014 1.399591 1.389772 22 O 2.938882 3.534094 4.521147 3.379637 1.219770 23 O 4.539048 2.508308 2.951676 1.218497 3.377911 21 22 23 21 O 0.000000 22 O 2.205820 0.000000 23 O 2.215724 4.396383 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 2.324046 -0.628923 -0.687441 2 6 0 1.401315 -1.344134 0.082755 3 6 0 1.341152 1.370794 0.191005 4 6 0 2.289757 0.768306 -0.633288 5 1 0 2.950222 -1.140390 -1.431923 6 1 0 2.880817 1.369271 -1.339223 7 6 0 0.996100 -0.809621 1.413077 8 1 0 0.009855 -1.248519 1.725479 9 1 0 1.756806 -1.171363 2.160747 10 6 0 0.933959 0.710556 1.462161 11 1 0 -0.101434 1.039272 1.751647 12 1 0 1.623265 1.082528 2.271053 13 1 0 1.148090 2.453608 0.128517 14 1 0 1.279134 -2.430524 -0.054136 15 6 0 -0.288057 0.716252 -1.088215 16 1 0 0.087481 1.381288 -1.868626 17 6 0 -0.278880 -0.693237 -1.113584 18 1 0 0.075938 -1.313795 -1.939751 19 6 0 -1.408618 -1.139803 -0.249316 20 6 0 -1.443305 1.118543 -0.238184 21 8 0 -2.061101 -0.016865 0.272347 22 8 0 -1.937583 2.179208 0.106082 23 8 0 -1.865689 -2.216564 0.091870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296517 0.8794701 0.6774697 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0644953221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 -0.025462 0.001331 -0.023684 Ang= -3.99 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -5.34D-02 DF= -3.95D-07 DXR= 3.97D-02 DFR= 6.88D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.38D-04 Max=1.27D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.21D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.99D-06 Max=7.28D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.95D-06 Max=1.98D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.11D-07 Max=4.38D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.45D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.86D-08 Max=1.97D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.98D-09 Max=7.99D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=8.01D-10 Max=8.06D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 3.64D-04 DF= -5.31D-12 DXR= 3.64D-04 DFR= 1.32D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.79D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.62D-08 Max=6.23D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-08 Max=1.50D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-09 Max=2.96D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.65D-10 Max=7.52D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.95D-11 Max=1.31D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.21D-11 Max=2.50D-10 NDo= 1 Linear equations converged to 4.879D-11 4.879D-10 after 6 iterations. SCF Done: E(RAM1) = -0.495548721482E-01 a.u. after 5 cycles Convg = 0.1099D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451019 0.001661936 -0.001372757 2 6 -0.000202687 -0.000851293 0.004675753 3 6 0.001183609 0.000495545 -0.001755229 4 6 0.000977660 -0.002127186 -0.002353665 5 1 0.000225720 0.000144695 -0.000046787 6 1 0.000114023 -0.000431057 -0.000137332 7 6 0.000246659 -0.000224758 0.000631009 8 1 -0.000093453 0.000181843 0.000203164 9 1 -0.000179764 0.000099953 -0.000279318 10 6 -0.000757537 0.000117349 -0.000520326 11 1 -0.000633249 -0.000053678 0.000083125 12 1 -0.000022188 -0.000003739 -0.000034012 13 1 -0.000291113 -0.000157701 0.000455696 14 1 0.000553911 0.000312604 0.000243964 15 6 -0.000319872 0.002588323 0.001636519 16 1 0.001002975 0.000944465 -0.000269845 17 6 -0.000065298 -0.001652265 -0.000456482 18 1 -0.000121212 -0.000167888 -0.000843979 19 6 0.006721398 -0.007429320 -0.000999351 20 6 -0.003880485 -0.000423489 0.015698791 21 8 -0.002964924 0.005639800 -0.014844914 22 8 -0.003107608 0.003754970 0.005897193 23 8 0.003064455 -0.002419110 -0.005611217 ------------------------------------------------------------------- Cartesian Forces: Max 0.015698791 RMS 0.003389297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019113633 RMS 0.002241658 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 10 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06657 -0.00526 0.00252 0.00695 0.00877 Eigenvalues --- 0.01168 0.01276 0.01409 0.01842 0.02084 Eigenvalues --- 0.02324 0.02811 0.02859 0.03187 0.03525 Eigenvalues --- 0.03550 0.03843 0.03927 0.04111 0.04431 Eigenvalues --- 0.04554 0.04665 0.04944 0.05155 0.06464 Eigenvalues --- 0.06768 0.07210 0.07383 0.08155 0.08486 Eigenvalues --- 0.09115 0.09669 0.09957 0.10574 0.11452 Eigenvalues --- 0.12480 0.13604 0.15074 0.17351 0.26980 Eigenvalues --- 0.29424 0.32509 0.33002 0.34700 0.36524 Eigenvalues --- 0.37719 0.40106 0.40132 0.40268 0.40549 Eigenvalues --- 0.40760 0.41354 0.41376 0.42161 0.43858 Eigenvalues --- 0.44857 0.45950 0.52948 0.57186 0.63780 Eigenvalues --- 0.75810 0.95788 0.98053 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D13 D1 1 0.59456 0.56403 -0.14448 -0.13167 0.13063 D30 D29 D73 R1 D35 1 -0.12578 -0.12503 0.12274 -0.11970 0.11497 RFO step: Lambda0=2.045432256D-06 Lambda=-5.79887283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08942778 RMS(Int)= 0.00310433 Iteration 2 RMS(Cart)= 0.00423779 RMS(Int)= 0.00119707 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00119706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64302 -0.00384 0.00000 -0.01962 -0.01939 2.62363 R2 2.64316 -0.00332 0.00000 -0.01077 -0.01022 2.63294 R3 2.07694 0.00009 0.00000 0.00091 0.00091 2.07785 R4 2.81541 0.00063 0.00000 0.00157 0.00165 2.81706 R5 2.08205 0.00004 0.00000 0.00157 0.00157 2.08363 R6 4.08721 -0.00042 0.00000 -0.06251 -0.06264 4.02457 R7 2.63365 0.00049 0.00000 -0.00079 -0.00050 2.63315 R8 2.81408 0.00050 0.00000 0.00685 0.00665 2.82073 R9 2.08184 0.00034 0.00000 0.00009 0.00009 2.08194 R10 4.10517 0.00061 0.00000 0.04195 0.04181 4.14698 R11 2.07772 -0.00006 0.00000 -0.00046 -0.00046 2.07726 R12 2.12366 -0.00007 0.00000 0.00009 0.00009 2.12375 R13 2.12839 0.00005 0.00000 -0.00115 -0.00115 2.12724 R14 2.87661 0.00014 0.00000 -0.00141 -0.00155 2.87506 R15 2.12449 0.00013 0.00000 -0.00015 -0.00015 2.12433 R16 2.12778 0.00001 0.00000 -0.00024 -0.00024 2.12754 R17 2.06348 0.00018 0.00000 -0.00317 -0.00317 2.06031 R18 2.66404 0.00480 0.00000 0.00667 0.00632 2.67036 R19 2.81499 0.00085 0.00000 -0.00415 -0.00381 2.81117 R20 2.06451 -0.00009 0.00000 0.00201 0.00201 2.06653 R21 2.81733 0.00084 0.00000 -0.00234 -0.00267 2.81467 R22 2.64484 0.01162 0.00000 0.03371 0.03349 2.67833 R23 2.30263 0.00634 0.00000 0.01079 0.01079 2.31342 R24 2.62629 0.01911 0.00000 0.07722 0.07741 2.70370 R25 2.30503 0.00659 0.00000 0.00767 0.00767 2.31270 A1 2.06387 0.00056 0.00000 0.00205 0.00128 2.06515 A2 2.10705 -0.00032 0.00000 0.00075 0.00099 2.10804 A3 2.10026 -0.00022 0.00000 0.00127 0.00132 2.10158 A4 2.08024 0.00019 0.00000 0.00215 0.00285 2.08308 A5 2.10478 -0.00076 0.00000 -0.02080 -0.02172 2.08306 A6 1.62485 0.00107 0.00000 0.05283 0.05172 1.67656 A7 2.02032 0.00055 0.00000 0.00007 -0.00048 2.01984 A8 1.74634 -0.00022 0.00000 -0.02569 -0.02724 1.71911 A9 1.71315 -0.00085 0.00000 0.01559 0.01797 1.73111 A10 2.09362 -0.00048 0.00000 0.00491 0.00567 2.09928 A11 2.10673 0.00000 0.00000 0.01801 0.01746 2.12419 A12 1.60273 0.00057 0.00000 -0.03754 -0.03905 1.56368 A13 2.02226 0.00028 0.00000 -0.01392 -0.01424 2.00802 A14 1.73554 0.00054 0.00000 0.03513 0.03420 1.76974 A15 1.70250 -0.00057 0.00000 -0.01978 -0.01738 1.68512 A16 2.06171 0.00067 0.00000 -0.00661 -0.00711 2.05460 A17 2.10363 -0.00072 0.00000 0.00149 0.00155 2.10519 A18 2.10524 0.00006 0.00000 0.00444 0.00470 2.10995 A19 1.92495 0.00019 0.00000 0.00672 0.00673 1.93168 A20 1.86902 -0.00010 0.00000 0.00289 0.00292 1.87193 A21 1.98033 0.00021 0.00000 -0.00479 -0.00507 1.97526 A22 1.85747 0.00000 0.00000 -0.00621 -0.00619 1.85129 A23 1.92328 -0.00004 0.00000 -0.01508 -0.01575 1.90753 A24 1.90383 -0.00028 0.00000 0.01717 0.01805 1.92188 A25 1.98677 -0.00124 0.00000 -0.00795 -0.00832 1.97845 A26 1.91984 0.00028 0.00000 -0.00730 -0.00712 1.91272 A27 1.87482 0.00054 0.00000 -0.00357 -0.00349 1.87133 A28 1.91548 0.00099 0.00000 0.00899 0.00832 1.92379 A29 1.90507 -0.00018 0.00000 0.00262 0.00343 1.90850 A30 1.85692 -0.00036 0.00000 0.00812 0.00802 1.86493 A31 1.55022 0.00167 0.00000 0.08516 0.08729 1.63751 A32 1.88280 -0.00152 0.00000 -0.02142 -0.02659 1.85621 A33 1.73577 -0.00135 0.00000 -0.07979 -0.07706 1.65871 A34 2.20660 -0.00138 0.00000 -0.02829 -0.02833 2.17828 A35 2.10606 -0.00164 0.00000 0.01491 0.01618 2.12224 A36 1.86015 0.00333 0.00000 0.01486 0.01404 1.87419 A37 1.87129 -0.00026 0.00000 0.00881 0.00333 1.87462 A38 1.56584 0.00036 0.00000 -0.00886 -0.00589 1.55995 A39 1.74962 -0.00104 0.00000 0.04047 0.04178 1.79140 A40 2.19400 -0.00071 0.00000 0.00349 0.00317 2.19717 A41 1.85888 0.00309 0.00000 0.01380 0.01443 1.87331 A42 2.11105 -0.00212 0.00000 -0.03800 -0.03862 2.07243 A43 1.90606 -0.00134 0.00000 -0.00549 -0.00628 1.89978 A44 2.36209 -0.00226 0.00000 -0.02237 -0.02199 2.34010 A45 2.01503 0.00360 0.00000 0.02780 0.02814 2.04316 A46 1.91106 -0.00356 0.00000 -0.01721 -0.01705 1.89400 A47 2.36051 -0.00266 0.00000 -0.02475 -0.02483 2.33568 A48 2.01152 0.00623 0.00000 0.04182 0.04168 2.05320 A49 1.88739 -0.00148 0.00000 -0.00441 -0.00491 1.88248 D1 -0.60968 0.00002 0.00000 -0.02495 -0.02529 -0.63496 D2 2.96291 -0.00005 0.00000 0.02378 0.02234 2.98525 D3 1.19377 0.00043 0.00000 -0.02335 -0.02567 1.16810 D4 2.69724 -0.00010 0.00000 -0.05284 -0.05216 2.64507 D5 -0.01336 -0.00017 0.00000 -0.00411 -0.00454 -0.01790 D6 -1.78250 0.00031 0.00000 -0.05124 -0.05255 -1.83505 D7 0.00528 -0.00027 0.00000 0.01848 0.01837 0.02365 D8 -2.96752 -0.00030 0.00000 0.02256 0.02353 -2.94399 D9 2.98222 -0.00017 0.00000 0.04620 0.04512 3.02733 D10 0.00942 -0.00019 0.00000 0.05029 0.05027 0.05969 D11 2.76902 0.00031 0.00000 -0.00508 -0.00567 2.76335 D12 -1.49993 0.00035 0.00000 -0.00736 -0.00789 -1.50782 D13 0.60172 0.00006 0.00000 0.01315 0.01360 0.61532 D14 -0.78331 0.00006 0.00000 -0.05660 -0.05679 -0.84010 D15 1.23093 0.00010 0.00000 -0.05889 -0.05901 1.17192 D16 -2.95061 -0.00019 0.00000 -0.03838 -0.03752 -2.98814 D17 1.03557 -0.00087 0.00000 -0.05257 -0.05100 0.98457 D18 3.04981 -0.00083 0.00000 -0.05485 -0.05322 2.99659 D19 -1.13173 -0.00112 0.00000 -0.03434 -0.03173 -1.16346 D20 -1.00284 0.00035 0.00000 0.14493 0.14602 -0.85681 D21 1.22338 -0.00033 0.00000 0.14729 0.14791 1.37129 D22 -2.94005 -0.00253 0.00000 0.11086 0.11150 -2.82855 D23 1.09806 0.00076 0.00000 0.15540 0.15607 1.25413 D24 -2.95891 0.00008 0.00000 0.15776 0.15795 -2.80096 D25 -0.83915 -0.00212 0.00000 0.12132 0.12154 -0.71761 D26 -3.12362 0.00104 0.00000 0.15319 0.15328 -2.97034 D27 -0.89740 0.00036 0.00000 0.15555 0.15516 -0.74224 D28 1.22235 -0.00184 0.00000 0.11912 0.11875 1.34110 D29 0.58140 0.00053 0.00000 -0.00245 -0.00202 0.57937 D30 -2.72915 0.00047 0.00000 -0.00683 -0.00752 -2.73667 D31 -2.94215 -0.00004 0.00000 0.02180 0.02323 -2.91892 D32 0.03048 -0.00009 0.00000 0.01742 0.01774 0.04822 D33 -1.19872 -0.00036 0.00000 -0.02175 -0.01935 -1.21807 D34 1.77392 -0.00041 0.00000 -0.02614 -0.02485 1.74908 D35 -0.53857 0.00025 0.00000 -0.00614 -0.00651 -0.54507 D36 -2.69637 -0.00037 0.00000 -0.00651 -0.00594 -2.70231 D37 1.57267 -0.00038 0.00000 -0.01036 -0.00982 1.56284 D38 2.96718 0.00084 0.00000 -0.03580 -0.03656 2.93062 D39 0.80938 0.00022 0.00000 -0.03617 -0.03600 0.77338 D40 -1.20477 0.00020 0.00000 -0.04002 -0.03988 -1.24465 D41 1.16580 0.00112 0.00000 -0.02802 -0.03054 1.13526 D42 -0.99201 0.00050 0.00000 -0.02839 -0.02998 -1.02198 D43 -3.00616 0.00049 0.00000 -0.03224 -0.03386 -3.04001 D44 -1.16675 -0.00005 0.00000 0.14679 0.14560 -1.02115 D45 1.06953 -0.00121 0.00000 0.14506 0.14351 1.21304 D46 3.00606 0.00142 0.00000 0.12220 0.12303 3.12908 D47 3.00842 0.00025 0.00000 0.14496 0.14420 -3.13057 D48 -1.03848 -0.00091 0.00000 0.14324 0.14211 -0.89637 D49 0.89804 0.00172 0.00000 0.12037 0.12162 1.01967 D50 0.95042 -0.00002 0.00000 0.15620 0.15573 1.10615 D51 -3.09648 -0.00119 0.00000 0.15448 0.15364 -2.94284 D52 -1.15995 0.00144 0.00000 0.13161 0.13316 -1.02680 D53 -0.04004 0.00021 0.00000 0.00166 0.00165 -0.03839 D54 2.12013 0.00044 0.00000 -0.00677 -0.00735 2.11278 D55 -2.13429 0.00046 0.00000 0.00957 0.00911 -2.12518 D56 -2.20824 -0.00017 0.00000 0.00805 0.00853 -2.19971 D57 -0.04807 0.00006 0.00000 -0.00039 -0.00047 -0.04855 D58 1.98069 0.00009 0.00000 0.01595 0.01599 1.99668 D59 2.04180 0.00002 0.00000 0.01413 0.01465 2.05645 D60 -2.08122 0.00026 0.00000 0.00570 0.00565 -2.07557 D61 -0.05245 0.00028 0.00000 0.02204 0.02211 -0.03034 D62 -0.03532 -0.00033 0.00000 -0.16419 -0.16294 -0.19825 D63 -1.82418 -0.00026 0.00000 -0.16124 -0.15935 -1.98353 D64 1.82557 -0.00033 0.00000 -0.10959 -0.10815 1.71742 D65 1.74826 -0.00002 0.00000 -0.08195 -0.08296 1.66530 D66 -0.04060 0.00005 0.00000 -0.07900 -0.07937 -0.11998 D67 -2.67404 -0.00002 0.00000 -0.02734 -0.02817 -2.70221 D68 -1.88581 0.00039 0.00000 -0.07205 -0.07210 -1.95791 D69 2.60851 0.00047 0.00000 -0.06910 -0.06852 2.54000 D70 -0.02492 0.00040 0.00000 -0.01745 -0.01732 -0.04224 D71 -1.90888 0.00026 0.00000 0.03647 0.03970 -1.86917 D72 1.21652 0.00103 0.00000 0.02527 0.02818 1.24470 D73 2.72896 -0.00055 0.00000 -0.01886 -0.01893 2.71004 D74 -0.42882 0.00021 0.00000 -0.03007 -0.03045 -0.45928 D75 0.04551 -0.00091 0.00000 -0.01331 -0.01418 0.03133 D76 -3.11228 -0.00015 0.00000 -0.02451 -0.02571 -3.13799 D77 1.94414 0.00022 0.00000 0.07118 0.06803 2.01216 D78 -1.19180 0.00009 0.00000 0.08443 0.08189 -1.10991 D79 -0.00274 -0.00005 0.00000 0.04152 0.04219 0.03945 D80 -3.13868 -0.00018 0.00000 0.05477 0.05606 -3.08262 D81 -2.66553 -0.00051 0.00000 0.07652 0.07584 -2.58969 D82 0.48172 -0.00064 0.00000 0.08977 0.08970 0.57142 D83 0.03143 -0.00058 0.00000 -0.05027 -0.05105 -0.01962 D84 -3.11456 -0.00050 0.00000 -0.06075 -0.06239 3.10623 D85 -0.04731 0.00096 0.00000 0.03985 0.04079 -0.00652 D86 3.10689 0.00043 0.00000 0.04914 0.05076 -3.12554 Item Value Threshold Converged? Maximum Force 0.019114 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.470053 0.001800 NO RMS Displacement 0.089689 0.001200 NO Predicted change in Energy=-3.615635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792767 -2.236756 0.772529 2 6 0 0.549538 -1.926832 -0.558767 3 6 0 -0.908255 -0.659932 1.328465 4 6 0 0.053761 -1.575122 1.750980 5 1 0 1.634093 -2.886123 1.054486 6 1 0 0.335732 -1.648644 2.810890 7 6 0 -0.843506 -1.626536 -0.996386 8 1 0 -0.840375 -1.030779 -1.949318 9 1 0 -1.334576 -2.608612 -1.244470 10 6 0 -1.655420 -0.886720 0.056315 11 1 0 -2.014281 0.097798 -0.350693 12 1 0 -2.572327 -1.488326 0.311027 13 1 0 -1.382603 0.046240 2.028527 14 1 0 1.220588 -2.325173 -1.337718 15 6 0 0.689708 0.686829 0.658745 16 1 0 1.145355 0.755976 1.646819 17 6 0 1.286543 0.069004 -0.463266 18 1 0 2.307925 -0.318388 -0.514006 19 6 0 0.695973 0.693085 -1.679914 20 6 0 -0.230808 1.738701 0.149631 21 8 0 -0.206208 1.710634 -1.280619 22 8 0 -0.972549 2.549103 0.688915 23 8 0 0.817945 0.497161 -2.882173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388367 0.000000 3 C 2.385144 2.700341 0.000000 4 C 1.393290 2.388395 1.393400 0.000000 5 H 1.099548 2.167737 3.390357 2.168243 0.000000 6 H 2.170179 3.387875 2.173163 1.099238 2.510389 7 C 2.485723 1.490725 2.518620 2.890632 3.454147 8 H 3.395582 2.160648 3.299393 3.845516 4.311395 9 H 2.955021 2.117758 3.255625 3.459523 3.764997 10 C 2.886032 2.514359 1.492667 2.503415 3.976790 11 H 3.819855 3.273468 2.148725 3.390057 4.918226 12 H 3.478072 3.270301 2.119092 2.996220 4.494500 13 H 3.394383 3.784214 1.101714 2.183801 4.318329 14 H 2.154991 1.102609 3.796515 3.385870 2.491644 15 C 2.927612 2.886730 2.194487 2.591105 3.716780 16 H 3.137698 3.523787 2.514649 2.576130 3.722178 17 C 2.662242 2.129709 2.925540 3.020892 3.340230 18 H 2.762428 2.383490 3.722253 3.433773 3.083420 19 C 3.822017 2.853485 3.668044 4.162720 4.600841 20 C 4.152104 3.814041 2.757177 3.691439 5.068098 21 O 4.560181 3.784624 3.594408 4.478210 5.474449 22 O 5.101742 4.889525 3.272776 4.380699 6.039031 23 O 4.564184 3.368382 4.695541 5.132684 5.254521 6 7 8 9 10 6 H 0.000000 7 C 3.985781 0.000000 8 H 4.942121 1.123839 0.000000 9 H 4.489701 1.125686 1.797388 0.000000 10 C 3.483232 1.521418 2.169704 2.181719 0.000000 11 H 4.309087 2.181963 2.281961 2.930102 1.124149 12 H 3.838206 2.171924 2.884123 2.281807 1.125845 13 H 2.537203 3.498415 4.156589 4.214625 2.198742 14 H 4.295534 2.205693 2.509397 2.572526 3.504839 15 C 3.195537 3.231387 3.477545 4.310439 2.887664 16 H 2.791549 4.076576 4.479712 5.082329 3.615591 17 C 3.817650 2.774199 2.818093 3.827554 3.136641 18 H 4.088283 3.446079 3.532622 4.364232 4.044302 19 C 5.077479 2.866679 2.324790 3.900506 3.322548 20 C 4.344810 3.607434 3.528056 4.696910 2.988489 21 O 5.321550 3.409346 2.892174 4.464349 3.260959 22 O 4.882156 4.504758 4.448966 5.520060 3.559687 23 O 6.103112 3.290395 2.440255 4.118403 4.082569 11 12 13 14 15 11 H 0.000000 12 H 1.806953 0.000000 13 H 2.462187 2.592324 0.000000 14 H 4.160455 4.219582 4.871530 0.000000 15 C 2.945756 3.936124 2.565371 3.652376 0.000000 16 H 3.795596 4.543390 2.653299 4.290292 1.090269 17 C 3.302868 4.232692 3.651560 2.549726 1.413092 18 H 4.345267 5.085892 4.496379 2.426519 2.237059 19 C 3.076796 4.405018 4.300166 3.082564 2.338676 20 C 2.474604 3.990297 2.778724 4.564409 1.487610 21 O 2.595212 4.285464 3.886458 4.280975 2.368961 22 O 2.859175 4.359234 2.868279 5.716262 2.496412 23 O 3.819606 5.062868 5.400066 3.242381 3.548312 16 17 18 19 20 16 H 0.000000 17 C 2.223584 0.000000 18 H 2.678618 1.093558 0.000000 19 C 3.357537 1.489457 2.231773 0.000000 20 C 2.258571 2.337923 3.334246 2.302058 0.000000 21 O 3.362735 2.364597 3.320466 1.417312 1.430737 22 O 2.935711 3.547098 4.520070 3.440947 1.223829 23 O 4.548181 2.500803 2.914340 1.224210 3.439933 21 22 23 21 O 0.000000 22 O 2.273625 0.000000 23 O 2.255301 4.490991 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 2.358170 -0.382780 -0.741585 2 6 0 1.498716 -1.263670 -0.098986 3 6 0 1.198421 1.377985 0.373586 4 6 0 2.198022 0.982243 -0.512840 5 1 0 3.058275 -0.739908 -1.510557 6 1 0 2.725796 1.719717 -1.134056 7 6 0 1.048956 -0.963175 1.290143 8 1 0 0.096107 -1.510461 1.525877 9 1 0 1.827402 -1.377116 1.990032 10 6 0 0.851649 0.523332 1.547201 11 1 0 -0.208606 0.726099 1.860979 12 1 0 1.511802 0.845166 2.400516 13 1 0 0.874098 2.428161 0.449207 14 1 0 1.510085 -2.330270 -0.378237 15 6 0 -0.319119 0.751572 -1.082592 16 1 0 0.047467 1.420247 -1.861807 17 6 0 -0.260007 -0.659239 -1.136876 18 1 0 0.057385 -1.254925 -1.997277 19 6 0 -1.348748 -1.182837 -0.265688 20 6 0 -1.479869 1.115145 -0.226171 21 8 0 -2.081061 -0.088900 0.259475 22 8 0 -1.966021 2.178429 0.135548 23 8 0 -1.700038 -2.304300 0.077248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2083909 0.8975232 0.6814206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1084608692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999034 -0.036825 0.001506 -0.023917 Ang= -5.04 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.87D-02 DF= -3.97D-07 DXR= 2.01D-02 DFR= 4.03D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.95D-04 Max=2.08D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.60D-05 Max=8.32D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.41D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.68D-06 Max=5.20D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.02D-07 Max=4.13D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-07 Max=2.17D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.91D-08 Max=4.73D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.15D-09 Max=9.57D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.04D-09 Max=1.14D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.24D-04 DF= -3.56D-11 DXR= 6.24D-04 DFR= 3.90D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.58D-07 Max=5.89D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-07 Max=1.84D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.75D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.52D-09 Max=4.36D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-10 Max=4.07D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=6.68D-11 Max=8.37D-10 NDo= 1 Linear equations converged to 1.335D-10 1.335D-09 after 6 iterations. SCF Done: E(RAM1) = -0.476378156822E-01 a.u. after 5 cycles Convg = 0.1773D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003287773 -0.005103643 0.009828633 2 6 -0.002465187 0.000814204 -0.011544058 3 6 0.001389252 0.005534305 -0.002016870 4 6 -0.001168167 -0.000203543 0.001749887 5 1 0.001186197 0.001002696 0.000220951 6 1 -0.000560483 -0.000556924 0.000324540 7 6 -0.001358282 0.000888002 -0.000793706 8 1 -0.000369376 -0.001779024 -0.001061887 9 1 -0.000865555 0.000248857 0.001079376 10 6 0.001987832 -0.001058624 0.003169198 11 1 -0.000184163 -0.000329867 -0.000527329 12 1 -0.000077026 0.000434499 -0.000336138 13 1 0.000192332 -0.001099500 0.002066571 14 1 0.000207609 0.001345247 -0.001421141 15 6 -0.003567198 0.002074495 -0.006883581 16 1 -0.001685180 0.000526270 0.001691878 17 6 0.001450813 -0.002440595 0.000275924 18 1 0.000555924 -0.000622763 0.001542804 19 6 -0.004344118 0.005656609 0.000506902 20 6 -0.000790075 -0.001959329 -0.008878046 21 8 0.002786624 -0.003352543 0.012629867 22 8 0.006065467 -0.005320298 -0.009893199 23 8 -0.001675014 0.005301471 0.008269423 ------------------------------------------------------------------- Cartesian Forces: Max 0.012629867 RMS 0.003824880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018172653 RMS 0.002664787 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06653 0.00089 0.00381 0.00734 0.00901 Eigenvalues --- 0.01178 0.01278 0.01407 0.01853 0.02094 Eigenvalues --- 0.02339 0.02817 0.02860 0.03189 0.03520 Eigenvalues --- 0.03557 0.03833 0.03940 0.04110 0.04451 Eigenvalues --- 0.04556 0.04689 0.04994 0.05158 0.06468 Eigenvalues --- 0.06759 0.07207 0.07341 0.08150 0.08462 Eigenvalues --- 0.09113 0.09686 0.10019 0.10556 0.11417 Eigenvalues --- 0.12467 0.13651 0.15091 0.17381 0.27233 Eigenvalues --- 0.29550 0.32774 0.33012 0.35585 0.36517 Eigenvalues --- 0.37734 0.40106 0.40132 0.40266 0.40586 Eigenvalues --- 0.40761 0.41355 0.41500 0.42197 0.43868 Eigenvalues --- 0.45059 0.45955 0.52933 0.57183 0.63853 Eigenvalues --- 0.75697 0.95898 0.98643 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 -0.59074 -0.56609 0.13926 -0.13251 0.13169 D73 D30 D29 R1 D4 1 -0.12532 0.12452 0.12411 0.12330 -0.11774 RFO step: Lambda0=1.914304920D-04 Lambda=-4.18043207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04895916 RMS(Int)= 0.00092470 Iteration 2 RMS(Cart)= 0.00125792 RMS(Int)= 0.00034590 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00034590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62363 0.01132 0.00000 0.01560 0.01567 2.63930 R2 2.63294 0.00208 0.00000 0.00576 0.00584 2.63878 R3 2.07785 0.00037 0.00000 -0.00030 -0.00030 2.07754 R4 2.81706 0.00108 0.00000 -0.00163 -0.00162 2.81544 R5 2.08363 0.00064 0.00000 -0.00090 -0.00090 2.08273 R6 4.02457 0.00133 0.00000 0.06517 0.06510 4.08967 R7 2.63315 0.00191 0.00000 0.00132 0.00132 2.63447 R8 2.82073 -0.00091 0.00000 -0.00680 -0.00680 2.81393 R9 2.08194 0.00053 0.00000 0.00122 0.00122 2.08316 R10 4.14698 -0.00154 0.00000 -0.01433 -0.01431 4.13267 R11 2.07726 0.00021 0.00000 0.00070 0.00070 2.07796 R12 2.12375 -0.00004 0.00000 -0.00015 -0.00015 2.12360 R13 2.12724 -0.00008 0.00000 0.00100 0.00100 2.12823 R14 2.87506 0.00042 0.00000 0.00137 0.00138 2.87644 R15 2.12433 -0.00004 0.00000 0.00033 0.00033 2.12467 R16 2.12754 -0.00025 0.00000 0.00073 0.00073 2.12827 R17 2.06031 0.00086 0.00000 0.00317 0.00317 2.06348 R18 2.67036 -0.00235 0.00000 -0.00473 -0.00485 2.66550 R19 2.81117 -0.00358 0.00000 -0.00110 -0.00100 2.81017 R20 2.06653 0.00067 0.00000 -0.00061 -0.00061 2.06591 R21 2.81467 -0.00107 0.00000 0.00071 0.00060 2.81526 R22 2.67833 -0.01039 0.00000 -0.01412 -0.01416 2.66417 R23 2.31342 -0.00914 0.00000 -0.00690 -0.00690 2.30652 R24 2.70370 -0.01817 0.00000 -0.03392 -0.03383 2.66987 R25 2.31270 -0.01156 0.00000 -0.00696 -0.00696 2.30574 A1 2.06515 -0.00190 0.00000 -0.00240 -0.00258 2.06257 A2 2.10804 0.00106 0.00000 -0.00093 -0.00092 2.10712 A3 2.10158 0.00078 0.00000 0.00071 0.00064 2.10222 A4 2.08308 -0.00053 0.00000 0.00105 0.00113 2.08421 A5 2.08306 0.00075 0.00000 0.01258 0.01177 2.09483 A6 1.67656 -0.00211 0.00000 -0.03406 -0.03430 1.64227 A7 2.01984 -0.00006 0.00000 0.00623 0.00603 2.02587 A8 1.71911 0.00139 0.00000 0.01281 0.01229 1.73139 A9 1.73111 0.00042 0.00000 -0.02102 -0.02031 1.71080 A10 2.09928 0.00020 0.00000 -0.00576 -0.00561 2.09368 A11 2.12419 -0.00090 0.00000 -0.01356 -0.01384 2.11035 A12 1.56368 -0.00005 0.00000 0.02458 0.02415 1.58783 A13 2.00802 0.00042 0.00000 0.01127 0.01114 2.01916 A14 1.76974 0.00018 0.00000 -0.01563 -0.01580 1.75394 A15 1.68512 0.00063 0.00000 0.01235 0.01307 1.69818 A16 2.05460 0.00015 0.00000 0.00674 0.00656 2.06116 A17 2.10519 0.00007 0.00000 -0.00301 -0.00298 2.10221 A18 2.10995 -0.00024 0.00000 -0.00310 -0.00302 2.10693 A19 1.93168 0.00023 0.00000 -0.00403 -0.00408 1.92760 A20 1.87193 0.00082 0.00000 0.00217 0.00216 1.87410 A21 1.97526 -0.00101 0.00000 0.00111 0.00101 1.97627 A22 1.85129 -0.00046 0.00000 0.00142 0.00147 1.85276 A23 1.90753 0.00038 0.00000 0.01434 0.01421 1.92174 A24 1.92188 0.00008 0.00000 -0.01556 -0.01535 1.90653 A25 1.97845 0.00246 0.00000 0.00859 0.00853 1.98698 A26 1.91272 -0.00015 0.00000 0.00822 0.00826 1.92098 A27 1.87133 -0.00079 0.00000 0.00137 0.00139 1.87272 A28 1.92379 -0.00168 0.00000 -0.00346 -0.00371 1.92008 A29 1.90850 -0.00012 0.00000 -0.00624 -0.00608 1.90242 A30 1.86493 0.00019 0.00000 -0.00953 -0.00958 1.85536 A31 1.63751 -0.00284 0.00000 -0.04963 -0.04897 1.58854 A32 1.85621 0.00145 0.00000 0.01289 0.01138 1.86759 A33 1.65871 0.00216 0.00000 0.03943 0.04010 1.69881 A34 2.17828 0.00176 0.00000 0.01550 0.01553 2.19380 A35 2.12224 0.00043 0.00000 -0.01171 -0.01140 2.11084 A36 1.87419 -0.00237 0.00000 -0.00202 -0.00228 1.87191 A37 1.87462 0.00050 0.00000 0.00355 0.00212 1.87674 A38 1.55995 -0.00072 0.00000 -0.00509 -0.00438 1.55558 A39 1.79140 0.00314 0.00000 -0.01306 -0.01260 1.77880 A40 2.19717 0.00132 0.00000 0.00140 0.00141 2.19858 A41 1.87331 -0.00454 0.00000 -0.00994 -0.00974 1.86357 A42 2.07243 0.00201 0.00000 0.01730 0.01711 2.08955 A43 1.89978 0.00231 0.00000 0.00583 0.00554 1.90532 A44 2.34010 0.00284 0.00000 0.01241 0.01247 2.35257 A45 2.04316 -0.00514 0.00000 -0.01793 -0.01787 2.02530 A46 1.89400 0.00415 0.00000 0.00673 0.00676 1.90076 A47 2.33568 0.00413 0.00000 0.01913 0.01906 2.35474 A48 2.05320 -0.00825 0.00000 -0.02549 -0.02557 2.02764 A49 1.88248 0.00048 0.00000 0.00040 0.00033 1.88281 D1 -0.63496 -0.00004 0.00000 0.02422 0.02411 -0.61085 D2 2.98525 -0.00040 0.00000 -0.02323 -0.02377 2.96147 D3 1.16810 0.00019 0.00000 0.01896 0.01819 1.18629 D4 2.64507 0.00042 0.00000 0.04556 0.04578 2.69086 D5 -0.01790 0.00006 0.00000 -0.00189 -0.00211 -0.02001 D6 -1.83505 0.00065 0.00000 0.04030 0.03986 -1.79519 D7 0.02365 -0.00048 0.00000 -0.02149 -0.02154 0.00211 D8 -2.94399 -0.00036 0.00000 -0.02524 -0.02493 -2.96892 D9 3.02733 -0.00091 0.00000 -0.04288 -0.04328 2.98406 D10 0.05969 -0.00079 0.00000 -0.04663 -0.04666 0.01303 D11 2.76335 0.00025 0.00000 0.00609 0.00590 2.76925 D12 -1.50782 0.00028 0.00000 0.00690 0.00674 -1.50108 D13 0.61532 0.00032 0.00000 -0.01045 -0.01038 0.60494 D14 -0.84010 0.00083 0.00000 0.05364 0.05356 -0.78655 D15 1.17192 0.00086 0.00000 0.05445 0.05439 1.22631 D16 -2.98814 0.00089 0.00000 0.03710 0.03727 -2.95087 D17 0.98457 0.00204 0.00000 0.03819 0.03860 1.02317 D18 2.99659 0.00207 0.00000 0.03900 0.03944 3.03603 D19 -1.16346 0.00210 0.00000 0.02165 0.02231 -1.14115 D20 -0.85681 -0.00162 0.00000 -0.07778 -0.07753 -0.93434 D21 1.37129 -0.00037 0.00000 -0.07743 -0.07723 1.29406 D22 -2.82855 0.00187 0.00000 -0.06236 -0.06206 -2.89061 D23 1.25413 -0.00237 0.00000 -0.08206 -0.08199 1.17214 D24 -2.80096 -0.00112 0.00000 -0.08172 -0.08169 -2.88265 D25 -0.71761 0.00112 0.00000 -0.06665 -0.06652 -0.78413 D26 -2.97034 -0.00196 0.00000 -0.07755 -0.07779 -3.04814 D27 -0.74224 -0.00071 0.00000 -0.07721 -0.07750 -0.81974 D28 1.34110 0.00153 0.00000 -0.06213 -0.06233 1.27878 D29 0.57937 0.00055 0.00000 0.00492 0.00506 0.58444 D30 -2.73667 0.00046 0.00000 0.00869 0.00846 -2.72820 D31 -2.91892 -0.00030 0.00000 -0.01966 -0.01908 -2.93801 D32 0.04822 -0.00039 0.00000 -0.01589 -0.01568 0.03254 D33 -1.21807 0.00035 0.00000 0.00917 0.00983 -1.20824 D34 1.74908 0.00026 0.00000 0.01294 0.01323 1.76231 D35 -0.54507 -0.00121 0.00000 0.00630 0.00624 -0.53884 D36 -2.70231 -0.00067 0.00000 -0.00154 -0.00143 -2.70375 D37 1.56284 -0.00038 0.00000 0.00473 0.00487 1.56771 D38 2.93062 -0.00016 0.00000 0.03393 0.03386 2.96448 D39 0.77338 0.00038 0.00000 0.02610 0.02619 0.79957 D40 -1.24465 0.00067 0.00000 0.03237 0.03249 -1.21216 D41 1.13526 -0.00111 0.00000 0.02444 0.02380 1.15906 D42 -1.02198 -0.00057 0.00000 0.01661 0.01613 -1.00585 D43 -3.04001 -0.00028 0.00000 0.02288 0.02243 -3.01758 D44 -1.02115 -0.00029 0.00000 -0.07400 -0.07437 -1.09552 D45 1.21304 0.00088 0.00000 -0.07415 -0.07451 1.13853 D46 3.12908 -0.00060 0.00000 -0.06018 -0.05998 3.06910 D47 -3.13057 -0.00050 0.00000 -0.07200 -0.07221 3.08041 D48 -0.89637 0.00066 0.00000 -0.07215 -0.07236 -0.96873 D49 1.01967 -0.00082 0.00000 -0.05818 -0.05783 0.96184 D50 1.10615 -0.00116 0.00000 -0.08368 -0.08378 1.02237 D51 -2.94284 0.00000 0.00000 -0.08384 -0.08393 -3.02677 D52 -1.02680 -0.00148 0.00000 -0.06987 -0.06940 -1.09620 D53 -0.03839 -0.00026 0.00000 -0.00302 -0.00307 -0.04146 D54 2.11278 0.00005 0.00000 0.01133 0.01116 2.12393 D55 -2.12518 -0.00077 0.00000 -0.00599 -0.00610 -2.13128 D56 -2.19971 -0.00013 0.00000 -0.00933 -0.00926 -2.20897 D57 -0.04855 0.00019 0.00000 0.00502 0.00497 -0.04358 D58 1.99668 -0.00064 0.00000 -0.01230 -0.01230 1.98439 D59 2.05645 0.00017 0.00000 -0.01050 -0.01038 2.04607 D60 -2.07557 0.00048 0.00000 0.00385 0.00385 -2.07173 D61 -0.03034 -0.00034 0.00000 -0.01347 -0.01342 -0.04376 D62 -0.19825 0.00138 0.00000 0.08402 0.08426 -0.11399 D63 -1.98353 0.00130 0.00000 0.08721 0.08767 -1.89586 D64 1.71742 0.00316 0.00000 0.06631 0.06659 1.78402 D65 1.66530 -0.00029 0.00000 0.03687 0.03652 1.70182 D66 -0.11998 -0.00037 0.00000 0.04006 0.03993 -0.08004 D67 -2.70221 0.00148 0.00000 0.01915 0.01886 -2.68335 D68 -1.95791 -0.00070 0.00000 0.03625 0.03615 -1.92177 D69 2.54000 -0.00079 0.00000 0.03944 0.03956 2.57955 D70 -0.04224 0.00107 0.00000 0.01853 0.01848 -0.02376 D71 -1.86917 -0.00240 0.00000 -0.03077 -0.02992 -1.89910 D72 1.24470 -0.00113 0.00000 -0.01422 -0.01337 1.23132 D73 2.71004 -0.00047 0.00000 0.00519 0.00507 2.71511 D74 -0.45928 0.00080 0.00000 0.02174 0.02162 -0.43766 D75 0.03133 -0.00055 0.00000 -0.00319 -0.00341 0.02792 D76 -3.13799 0.00072 0.00000 0.01336 0.01314 -3.12484 D77 2.01216 -0.00072 0.00000 -0.03285 -0.03383 1.97833 D78 -1.10991 -0.00128 0.00000 -0.05357 -0.05436 -1.16427 D79 0.03945 -0.00094 0.00000 -0.02739 -0.02727 0.01219 D80 -3.08262 -0.00149 0.00000 -0.04811 -0.04780 -3.13042 D81 -2.58969 0.00082 0.00000 -0.04141 -0.04160 -2.63129 D82 0.57142 0.00026 0.00000 -0.06213 -0.06214 0.50929 D83 -0.01962 0.00049 0.00000 0.02503 0.02492 0.00531 D84 3.10623 0.00102 0.00000 0.04208 0.04147 -3.13549 D85 -0.00652 0.00001 0.00000 -0.01383 -0.01361 -0.02013 D86 -3.12554 -0.00122 0.00000 -0.02802 -0.02737 3.13028 Item Value Threshold Converged? Maximum Force 0.018173 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.259344 0.001800 NO RMS Displacement 0.048938 0.001200 NO Predicted change in Energy=-2.374291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802035 -2.252037 0.746928 2 6 0 0.522153 -1.938803 -0.585066 3 6 0 -0.891380 -0.673677 1.353642 4 6 0 0.074903 -1.599422 1.744553 5 1 0 1.669438 -2.875391 1.007113 6 1 0 0.369491 -1.692171 2.799898 7 6 0 -0.878285 -1.623582 -0.983961 8 1 0 -0.890702 -1.034375 -1.940787 9 1 0 -1.391381 -2.600160 -1.210644 10 6 0 -1.658330 -0.885863 0.095038 11 1 0 -2.027504 0.098961 -0.302376 12 1 0 -2.575340 -1.484260 0.358500 13 1 0 -1.356690 0.003741 2.088346 14 1 0 1.184499 -2.301572 -1.387805 15 6 0 0.656811 0.701140 0.649675 16 1 0 1.059264 0.796236 1.660286 17 6 0 1.301475 0.074759 -0.437355 18 1 0 2.314757 -0.335609 -0.433165 19 6 0 0.764576 0.704111 -1.676338 20 6 0 -0.250291 1.736665 0.087308 21 8 0 -0.170743 1.697967 -1.322753 22 8 0 -1.014917 2.561216 0.560825 23 8 0 0.955184 0.548718 -2.871863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396660 0.000000 3 C 2.393110 2.712417 0.000000 4 C 1.396382 2.396318 1.394101 0.000000 5 H 1.099389 2.174510 3.394910 2.171280 0.000000 6 H 2.171458 3.397369 2.172276 1.099608 2.510767 7 C 2.492871 1.489868 2.523267 2.890318 3.467318 8 H 3.401745 2.156879 3.314116 3.851416 4.316685 9 H 2.960464 2.119045 3.246059 3.447413 3.789830 10 C 2.888734 2.515100 1.489066 2.496831 3.982981 11 H 3.825510 3.276149 2.151777 3.390360 4.922288 12 H 3.485257 3.269769 2.117327 2.993024 4.513766 13 H 3.398239 3.801402 1.102360 2.176645 4.314617 14 H 2.169289 1.102131 3.804582 3.396452 2.509993 15 C 2.958344 2.917536 2.186913 2.613419 3.734266 16 H 3.192547 3.579181 2.461643 2.591379 3.778861 17 C 2.658184 2.164161 2.928555 3.011325 3.305339 18 H 2.711760 2.409716 3.685957 3.369959 2.990206 19 C 3.822621 2.869606 3.717697 4.181437 4.564266 20 C 4.177587 3.815472 2.797203 3.739210 5.079613 21 O 4.564253 3.774967 3.647890 4.510153 5.452535 22 O 5.148140 4.891402 3.332919 4.460922 6.079607 23 O 4.578572 3.406569 4.770632 5.167271 5.223134 6 7 8 9 10 6 H 0.000000 7 C 3.984876 0.000000 8 H 4.949230 1.123759 0.000000 9 H 4.473205 1.126213 1.798741 0.000000 10 C 3.475408 1.522149 2.180800 2.171377 0.000000 11 H 4.310203 2.180004 2.293722 2.918023 1.124325 12 H 3.830885 2.168319 2.885675 2.260355 1.126233 13 H 2.522325 3.509433 4.186734 4.202955 2.203556 14 H 4.309578 2.208583 2.493599 2.599172 3.504958 15 C 3.230163 3.229492 3.480992 4.307488 2.861132 16 H 2.822530 4.074513 4.485670 5.077736 3.558760 17 C 3.804004 2.816823 2.880300 3.873582 3.157004 18 H 4.009616 3.486799 3.610563 4.412269 4.045639 19 C 5.092637 2.931985 2.414997 3.972811 3.396507 20 C 4.415790 3.582353 3.493131 4.668492 2.976624 21 O 5.364806 3.412929 2.892404 4.469499 3.301397 22 O 5.002133 4.462910 4.381982 5.469883 3.537413 23 O 6.126458 3.412428 2.603916 4.263970 4.206064 11 12 13 14 15 11 H 0.000000 12 H 1.800964 0.000000 13 H 2.484876 2.586817 0.000000 14 H 4.154237 4.225396 4.884233 0.000000 15 C 2.911112 3.912487 2.571056 3.666887 0.000000 16 H 3.723758 4.483933 2.578394 4.347753 1.091946 17 C 3.331802 4.253659 3.667430 2.562028 1.410524 18 H 4.365912 5.085192 4.466844 2.460454 2.235212 19 C 3.170125 4.481582 4.377572 3.048560 2.328510 20 C 2.447941 3.981678 2.869024 4.532322 1.487079 21 O 2.654346 4.328426 3.989043 4.223414 2.359869 22 O 2.798776 4.340706 2.998467 5.681663 2.502489 23 O 3.962445 5.199312 5.499584 3.221671 3.537440 16 17 18 19 20 16 H 0.000000 17 C 2.231433 0.000000 18 H 2.690701 1.093234 0.000000 19 C 3.350879 1.489773 2.242668 0.000000 20 C 2.252465 2.333491 3.338365 2.281791 0.000000 21 O 3.350306 2.363505 3.332342 1.409820 1.412833 22 O 2.937038 3.541822 4.523974 3.408861 1.220145 23 O 4.540096 2.504273 2.928774 1.220556 3.408971 21 22 23 21 O 0.000000 22 O 2.237341 0.000000 23 O 2.233434 4.440134 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 2.347664 -0.513992 -0.728580 2 6 0 1.464667 -1.314334 -0.000275 3 6 0 1.276193 1.377862 0.271327 4 6 0 2.249249 0.871939 -0.589326 5 1 0 2.995136 -0.951649 -1.501814 6 1 0 2.808823 1.540441 -1.259489 7 6 0 1.042305 -0.885212 1.362505 8 1 0 0.079370 -1.387391 1.651312 9 1 0 1.819383 -1.256766 2.088077 10 6 0 0.907397 0.624543 1.501701 11 1 0 -0.138536 0.889903 1.817478 12 1 0 1.586435 0.978776 2.327429 13 1 0 1.027060 2.451691 0.275786 14 1 0 1.397551 -2.394115 -0.210660 15 6 0 -0.312979 0.729579 -1.083976 16 1 0 0.056182 1.395527 -1.866650 17 6 0 -0.276591 -0.680065 -1.118003 18 1 0 0.059783 -1.293621 -1.957979 19 6 0 -1.389711 -1.159940 -0.251916 20 6 0 -1.464107 1.120508 -0.227540 21 8 0 -2.081321 -0.048392 0.271277 22 8 0 -1.955280 2.180556 0.124315 23 8 0 -1.807863 -2.256929 0.082034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185275 0.8804522 0.6750750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4152769759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.019743 -0.002822 0.012804 Ang= 2.72 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 6.65D-02 DF= -7.10D-07 DXR= 4.54D-02 DFR= 2.06D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.27D-04 Max=1.93D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.90D-05 Max=4.91D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.33D-06 Max=1.35D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-07 Max=2.15D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.61D-08 Max=6.19D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.40D-09 Max=4.50D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=4.74D-10 Max=6.53D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.92D-04 DF= -3.56D-12 DXR= 2.92D-04 DFR= 8.55D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.93D-07 Max=5.53D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.70D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-08 Max=3.39D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.96D-09 Max=3.92D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.25D-10 Max=8.21D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-10 Max=2.94D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.75D-11 Max=7.13D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=9.66D-12 Max=1.31D-10 NDo= 1 Linear equations converged to 6.063D-11 6.063D-10 after 7 iterations. SCF Done: E(RAM1) = -0.500101609606E-01 a.u. after 5 cycles Convg = 0.6165D-08 26 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009617 0.000113655 -0.002402373 2 6 -0.000231655 -0.001396714 0.001749861 3 6 0.001860908 0.000196608 0.000193319 4 6 -0.001102975 0.000508667 0.000043954 5 1 0.000226822 0.000403098 -0.000000621 6 1 -0.000095107 -0.000189993 -0.000018937 7 6 0.000401626 0.000345663 0.000536118 8 1 0.000109129 0.000054292 0.000035828 9 1 0.000035689 -0.000041677 0.000194682 10 6 -0.000706370 0.000144394 -0.000276539 11 1 0.000231284 0.000086234 -0.000083499 12 1 -0.000087512 0.000113552 0.000121889 13 1 0.000268943 -0.000431147 0.000388706 14 1 -0.000141174 0.000588763 -0.000345396 15 6 -0.000040926 0.000573671 -0.001756726 16 1 -0.000644834 0.000280506 0.000269144 17 6 0.000335106 0.000968810 0.000762868 18 1 -0.000455946 -0.000845465 0.000554973 19 6 -0.000587963 0.000331852 0.000290659 20 6 -0.000133753 -0.002222772 -0.002388843 21 8 0.000410122 -0.000245478 0.002381200 22 8 0.000077041 0.000432520 -0.000161329 23 8 0.000261929 0.000230962 -0.000088936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402373 RMS 0.000786175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402951 RMS 0.000348755 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 10 14 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 --- -0.06719 0.00007 0.00427 0.00704 0.00907 Eigenvalues --- 0.01168 0.01276 0.01413 0.01870 0.02098 Eigenvalues --- 0.02337 0.02819 0.02860 0.03199 0.03518 Eigenvalues --- 0.03554 0.03845 0.03945 0.04110 0.04451 Eigenvalues --- 0.04566 0.04681 0.04997 0.05093 0.06473 Eigenvalues --- 0.06768 0.07212 0.07363 0.08164 0.08484 Eigenvalues --- 0.09133 0.09671 0.09982 0.10575 0.11476 Eigenvalues --- 0.12499 0.13664 0.15130 0.17345 0.27177 Eigenvalues --- 0.29588 0.32753 0.33054 0.35615 0.36521 Eigenvalues --- 0.37738 0.40106 0.40132 0.40268 0.40567 Eigenvalues --- 0.40762 0.41356 0.41506 0.42199 0.43870 Eigenvalues --- 0.44964 0.45956 0.52941 0.57231 0.63914 Eigenvalues --- 0.75794 0.95888 0.98690 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D1 D13 1 0.58437 0.56874 -0.14016 0.13455 -0.13423 R1 D30 D73 D29 D4 1 -0.12520 -0.12364 0.12321 -0.12251 0.12063 RFO step: Lambda0=1.033279688D-06 Lambda=-1.36495851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10865795 RMS(Int)= 0.00405900 Iteration 2 RMS(Cart)= 0.00547880 RMS(Int)= 0.00140272 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00140271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 -0.00193 0.00000 -0.02756 -0.02740 2.61190 R2 2.63878 0.00065 0.00000 0.00136 0.00232 2.64110 R3 2.07754 -0.00005 0.00000 0.00100 0.00100 2.07854 R4 2.81544 -0.00047 0.00000 -0.00013 0.00011 2.81555 R5 2.08273 -0.00003 0.00000 0.00123 0.00123 2.08396 R6 4.08967 -0.00018 0.00000 -0.00336 -0.00355 4.08612 R7 2.63447 -0.00085 0.00000 -0.00365 -0.00291 2.63156 R8 2.81393 0.00006 0.00000 0.00874 0.00838 2.82230 R9 2.08316 -0.00012 0.00000 -0.00096 -0.00096 2.08220 R10 4.13267 -0.00068 0.00000 -0.07656 -0.07683 4.05583 R11 2.07796 -0.00003 0.00000 -0.00081 -0.00081 2.07715 R12 2.12360 0.00000 0.00000 0.00100 0.00100 2.12460 R13 2.12823 -0.00002 0.00000 -0.00084 -0.00084 2.12739 R14 2.87644 -0.00026 0.00000 -0.00011 -0.00027 2.87618 R15 2.12467 0.00003 0.00000 -0.00144 -0.00144 2.12323 R16 2.12827 0.00004 0.00000 -0.00155 -0.00155 2.12672 R17 2.06348 0.00004 0.00000 0.00179 0.00179 2.06527 R18 2.66550 -0.00118 0.00000 0.00003 -0.00105 2.66445 R19 2.81017 -0.00081 0.00000 0.00390 0.00390 2.81407 R20 2.06591 -0.00010 0.00000 -0.00266 -0.00266 2.06325 R21 2.81526 -0.00026 0.00000 -0.00488 -0.00502 2.81024 R22 2.66417 -0.00080 0.00000 0.00503 0.00519 2.66936 R23 2.30652 0.00010 0.00000 0.00180 0.00180 2.30831 R24 2.66987 -0.00240 0.00000 -0.01048 -0.01024 2.65963 R25 2.30574 0.00018 0.00000 0.00504 0.00504 2.31078 A1 2.06257 0.00016 0.00000 0.00462 0.00344 2.06601 A2 2.10712 -0.00007 0.00000 0.00368 0.00427 2.11139 A3 2.10222 -0.00011 0.00000 -0.00882 -0.00843 2.09379 A4 2.08421 0.00011 0.00000 0.00969 0.00978 2.09400 A5 2.09483 0.00006 0.00000 0.01501 0.01510 2.10993 A6 1.64227 -0.00003 0.00000 -0.02950 -0.03102 1.61125 A7 2.02587 -0.00006 0.00000 -0.01143 -0.01191 2.01396 A8 1.73139 -0.00019 0.00000 0.00760 0.00636 1.73776 A9 1.71080 -0.00006 0.00000 -0.00868 -0.00628 1.70452 A10 2.09368 0.00001 0.00000 -0.00835 -0.00838 2.08529 A11 2.11035 -0.00001 0.00000 -0.00987 -0.01040 2.09995 A12 1.58783 0.00016 0.00000 0.05440 0.05308 1.64091 A13 2.01916 -0.00002 0.00000 0.00243 0.00220 2.02136 A14 1.75394 -0.00017 0.00000 -0.01475 -0.01612 1.73783 A15 1.69818 0.00007 0.00000 0.00138 0.00375 1.70193 A16 2.06116 -0.00016 0.00000 -0.00446 -0.00505 2.05611 A17 2.10221 0.00001 0.00000 -0.00448 -0.00443 2.09778 A18 2.10693 0.00013 0.00000 0.00891 0.00925 2.11618 A19 1.92760 -0.00010 0.00000 -0.00661 -0.00624 1.92136 A20 1.87410 -0.00013 0.00000 -0.00323 -0.00296 1.87114 A21 1.97627 0.00025 0.00000 0.01245 0.01138 1.98765 A22 1.85276 0.00012 0.00000 0.00615 0.00599 1.85875 A23 1.92174 -0.00012 0.00000 -0.01140 -0.01173 1.91002 A24 1.90653 -0.00003 0.00000 0.00268 0.00367 1.91020 A25 1.98698 -0.00034 0.00000 -0.01692 -0.01887 1.96811 A26 1.92098 0.00005 0.00000 -0.00060 -0.00005 1.92092 A27 1.87272 0.00007 0.00000 -0.00099 -0.00039 1.87233 A28 1.92008 0.00008 0.00000 -0.00241 -0.00262 1.91746 A29 1.90242 0.00017 0.00000 0.01298 0.01418 1.91660 A30 1.85536 -0.00001 0.00000 0.01009 0.00977 1.86513 A31 1.58854 -0.00034 0.00000 -0.04357 -0.04100 1.54754 A32 1.86759 0.00016 0.00000 0.02168 0.01506 1.88265 A33 1.69881 -0.00005 0.00000 0.05817 0.06125 1.76006 A34 2.19380 0.00012 0.00000 0.00726 0.00769 2.20149 A35 2.11084 0.00007 0.00000 -0.01441 -0.01449 2.09635 A36 1.87191 -0.00005 0.00000 -0.00689 -0.00724 1.86467 A37 1.87674 0.00006 0.00000 -0.00313 -0.00931 1.86743 A38 1.55558 -0.00017 0.00000 0.00629 0.00939 1.56497 A39 1.77880 0.00007 0.00000 -0.06106 -0.05860 1.72021 A40 2.19858 0.00005 0.00000 -0.00107 -0.00157 2.19702 A41 1.86357 -0.00024 0.00000 0.00793 0.00822 1.87179 A42 2.08955 0.00023 0.00000 0.02212 0.02112 2.11067 A43 1.90532 -0.00023 0.00000 -0.00649 -0.00699 1.89833 A44 2.35257 0.00013 0.00000 -0.00091 -0.00068 2.35190 A45 2.02530 0.00010 0.00000 0.00741 0.00761 2.03290 A46 1.90076 0.00034 0.00000 0.00328 0.00295 1.90370 A47 2.35474 0.00014 0.00000 -0.00867 -0.00871 2.34603 A48 2.02764 -0.00047 0.00000 0.00565 0.00566 2.03329 A49 1.88281 0.00019 0.00000 0.00340 0.00328 1.88609 D1 -0.61085 0.00016 0.00000 0.02141 0.02101 -0.58984 D2 2.96147 -0.00013 0.00000 -0.01044 -0.01197 2.94950 D3 1.18629 -0.00005 0.00000 0.01468 0.01173 1.19802 D4 2.69086 0.00028 0.00000 0.02593 0.02684 2.71769 D5 -0.02001 -0.00001 0.00000 -0.00592 -0.00615 -0.02615 D6 -1.79519 0.00007 0.00000 0.01920 0.01755 -1.77764 D7 0.00211 -0.00017 0.00000 -0.00275 -0.00263 -0.00052 D8 -2.96892 -0.00007 0.00000 -0.00340 -0.00206 -2.97098 D9 2.98406 -0.00029 0.00000 -0.00607 -0.00719 2.97686 D10 0.01303 -0.00019 0.00000 -0.00672 -0.00663 0.00640 D11 2.76925 -0.00010 0.00000 -0.07854 -0.07944 2.68981 D12 -1.50108 -0.00007 0.00000 -0.07649 -0.07723 -1.57831 D13 0.60494 -0.00005 0.00000 -0.06766 -0.06757 0.53736 D14 -0.78655 0.00022 0.00000 -0.04179 -0.04203 -0.82858 D15 1.22631 0.00024 0.00000 -0.03975 -0.03982 1.18649 D16 -2.95087 0.00026 0.00000 -0.03092 -0.03016 -2.98103 D17 1.02317 0.00003 0.00000 -0.05091 -0.04922 0.97395 D18 3.03603 0.00005 0.00000 -0.04887 -0.04701 2.98901 D19 -1.14115 0.00007 0.00000 -0.04004 -0.03735 -1.17850 D20 -0.93434 -0.00028 0.00000 -0.15919 -0.15794 -1.09228 D21 1.29406 -0.00028 0.00000 -0.15860 -0.15812 1.13594 D22 -2.89061 -0.00007 0.00000 -0.14082 -0.14021 -3.03083 D23 1.17214 -0.00021 0.00000 -0.15467 -0.15386 1.01828 D24 -2.88265 -0.00020 0.00000 -0.15408 -0.15403 -3.03668 D25 -0.78413 0.00000 0.00000 -0.13630 -0.13613 -0.92026 D26 -3.04814 -0.00033 0.00000 -0.16696 -0.16635 3.06870 D27 -0.81974 -0.00032 0.00000 -0.16637 -0.16653 -0.98627 D28 1.27878 -0.00012 0.00000 -0.14859 -0.14862 1.13015 D29 0.58444 0.00013 0.00000 0.03585 0.03638 0.62081 D30 -2.72820 0.00002 0.00000 0.03514 0.03439 -2.69381 D31 -2.93801 0.00005 0.00000 -0.01175 -0.01017 -2.94818 D32 0.03254 -0.00006 0.00000 -0.01246 -0.01216 0.02038 D33 -1.20824 0.00023 0.00000 0.02190 0.02499 -1.18325 D34 1.76231 0.00012 0.00000 0.02118 0.02301 1.78531 D35 -0.53884 -0.00001 0.00000 -0.08030 -0.08038 -0.61921 D36 -2.70375 0.00010 0.00000 -0.06414 -0.06324 -2.76699 D37 1.56771 0.00004 0.00000 -0.07522 -0.07458 1.49313 D38 2.96448 0.00007 0.00000 -0.03265 -0.03332 2.93115 D39 0.79957 0.00017 0.00000 -0.01648 -0.01619 0.78338 D40 -1.21216 0.00012 0.00000 -0.02756 -0.02752 -1.23968 D41 1.15906 0.00008 0.00000 -0.02703 -0.02962 1.12944 D42 -1.00585 0.00019 0.00000 -0.01087 -0.01248 -1.01834 D43 -3.01758 0.00013 0.00000 -0.02195 -0.02381 -3.04140 D44 -1.09552 -0.00040 0.00000 -0.15992 -0.16044 -1.25596 D45 1.13853 -0.00037 0.00000 -0.16394 -0.16477 0.97376 D46 3.06910 -0.00040 0.00000 -0.14406 -0.14379 2.92532 D47 3.08041 -0.00042 0.00000 -0.16172 -0.16162 2.91879 D48 -0.96873 -0.00040 0.00000 -0.16574 -0.16595 -1.13468 D49 0.96184 -0.00043 0.00000 -0.14585 -0.14496 0.81688 D50 1.02237 -0.00038 0.00000 -0.16106 -0.16104 0.86133 D51 -3.02677 -0.00035 0.00000 -0.16508 -0.16537 3.09104 D52 -1.09620 -0.00039 0.00000 -0.14520 -0.14439 -1.24058 D53 -0.04146 0.00005 0.00000 0.09248 0.09233 0.05087 D54 2.12393 -0.00007 0.00000 0.07731 0.07664 2.20058 D55 -2.13128 0.00006 0.00000 0.09556 0.09523 -2.03605 D56 -2.20897 0.00009 0.00000 0.10077 0.10124 -2.10773 D57 -0.04358 -0.00003 0.00000 0.08560 0.08556 0.04198 D58 1.98439 0.00010 0.00000 0.10385 0.10414 2.08853 D59 2.04607 0.00002 0.00000 0.09828 0.09859 2.14465 D60 -2.07173 -0.00009 0.00000 0.08311 0.08290 -1.98883 D61 -0.04376 0.00004 0.00000 0.10135 0.10149 0.05773 D62 -0.11399 0.00025 0.00000 0.17967 0.18032 0.06633 D63 -1.89586 0.00040 0.00000 0.17437 0.17616 -1.71969 D64 1.78402 0.00025 0.00000 0.11269 0.11392 1.89794 D65 1.70182 -0.00002 0.00000 0.14315 0.14191 1.84373 D66 -0.08004 0.00013 0.00000 0.13785 0.13775 0.05771 D67 -2.68335 -0.00002 0.00000 0.07618 0.07551 -2.60785 D68 -1.92177 0.00027 0.00000 0.10883 0.10832 -1.81345 D69 2.57955 0.00042 0.00000 0.10353 0.10416 2.68371 D70 -0.02376 0.00027 0.00000 0.04186 0.04191 0.01816 D71 -1.89910 -0.00042 0.00000 -0.08397 -0.07945 -1.97855 D72 1.23132 -0.00003 0.00000 -0.05154 -0.04788 1.18344 D73 2.71511 0.00000 0.00000 -0.06557 -0.06509 2.65002 D74 -0.43766 0.00040 0.00000 -0.03314 -0.03352 -0.47118 D75 0.02792 -0.00029 0.00000 -0.04029 -0.04115 -0.01323 D76 -3.12484 0.00010 0.00000 -0.00786 -0.00958 -3.13442 D77 1.97833 -0.00014 0.00000 -0.05633 -0.06070 1.91764 D78 -1.16427 -0.00015 0.00000 -0.04363 -0.04714 -1.21141 D79 0.01219 -0.00015 0.00000 -0.03037 -0.02959 -0.01740 D80 -3.13042 -0.00017 0.00000 -0.01767 -0.01603 3.13673 D81 -2.63129 -0.00024 0.00000 -0.07926 -0.08003 -2.71132 D82 0.50929 -0.00026 0.00000 -0.06656 -0.06647 0.44282 D83 0.00531 -0.00003 0.00000 0.00523 0.00372 0.00903 D84 -3.13549 -0.00002 0.00000 -0.00479 -0.00703 3.14067 D85 -0.02013 0.00019 0.00000 0.02087 0.02243 0.00230 D86 3.13028 -0.00012 0.00000 -0.00462 -0.00267 3.12761 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.497590 0.001800 NO RMS Displacement 0.108441 0.001200 NO Predicted change in Energy=-1.216991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805409 -2.259886 0.681174 2 6 0 0.482511 -1.903882 -0.614729 3 6 0 -0.842605 -0.688798 1.405114 4 6 0 0.124556 -1.636413 1.730474 5 1 0 1.678275 -2.894740 0.893022 6 1 0 0.462319 -1.773576 2.767441 7 6 0 -0.919593 -1.534904 -0.958007 8 1 0 -0.931502 -0.851610 -1.850750 9 1 0 -1.445385 -2.479691 -1.271494 10 6 0 -1.683893 -0.885667 0.186912 11 1 0 -2.111957 0.097404 -0.148832 12 1 0 -2.553211 -1.536335 0.482658 13 1 0 -1.273962 -0.043226 2.186940 14 1 0 1.107380 -2.228466 -1.463444 15 6 0 0.580694 0.719407 0.632080 16 1 0 0.910762 0.909405 1.656470 17 6 0 1.325859 0.072689 -0.375141 18 1 0 2.315817 -0.371421 -0.253366 19 6 0 0.903325 0.653004 -1.677529 20 6 0 -0.323471 1.684401 -0.052621 21 8 0 -0.100338 1.618349 -1.440663 22 8 0 -1.160464 2.490682 0.327675 23 8 0 1.218497 0.469866 -2.843380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382160 0.000000 3 C 2.389216 2.704095 0.000000 4 C 1.397609 2.387394 1.392564 0.000000 5 H 1.099916 2.164478 3.388695 2.167661 0.000000 6 H 2.169497 3.384740 2.176121 1.099180 2.499800 7 C 2.487598 1.489927 2.511207 2.885911 3.467619 8 H 3.377978 2.152779 3.261144 3.815277 4.302743 9 H 2.987859 2.116526 3.276411 3.491081 3.822911 10 C 2.886069 2.524421 1.493499 2.493330 3.979842 11 H 3.841451 3.309604 2.155021 3.397043 4.940065 12 H 3.441404 3.248840 2.120240 2.955926 4.463086 13 H 3.391857 3.794284 1.101855 2.168515 4.303610 14 H 2.166001 1.102784 3.794950 3.393757 2.514513 15 C 2.988159 2.906170 2.146254 2.639019 3.786137 16 H 3.317635 3.640924 2.385734 2.665480 3.955180 17 C 2.612963 2.162284 2.907130 2.966104 3.246239 18 H 2.592489 2.416616 3.581468 3.215191 2.843907 19 C 3.749399 2.800767 3.788323 4.178803 4.449131 20 C 4.167760 3.720397 2.833119 3.795782 5.086232 21 O 4.512568 3.664423 3.737959 4.549743 5.383078 22 O 5.153398 4.785363 3.372092 4.544451 6.113987 23 O 4.477127 3.338149 4.862133 5.152985 5.049027 6 7 8 9 10 6 H 0.000000 7 C 3.980654 0.000000 8 H 4.911257 1.124288 0.000000 9 H 4.522270 1.125768 1.802849 0.000000 10 C 3.471849 1.522006 2.172400 2.173648 0.000000 11 H 4.316493 2.177367 2.278295 2.888964 1.123562 12 H 3.790770 2.178124 2.922941 2.279089 1.125410 13 H 2.519080 3.498767 4.132034 4.233971 2.208588 14 H 4.303884 2.201163 2.490538 2.572270 3.509700 15 C 3.284622 3.140248 3.304432 4.238257 2.811191 16 H 2.938323 4.019992 4.335401 5.060669 3.480534 17 C 3.745693 2.822436 2.850865 3.872711 3.208265 18 H 3.811400 3.509714 3.650657 4.430354 4.056597 19 C 5.083358 2.937292 2.379172 3.936380 3.540812 20 C 4.530763 3.396912 3.167700 4.481519 2.917769 21 O 5.434140 3.293500 2.638125 4.316446 3.380347 22 O 5.173952 4.232770 3.996108 5.229067 3.419580 23 O 6.089839 3.484991 2.711846 4.273989 4.409536 11 12 13 14 15 11 H 0.000000 12 H 1.806264 0.000000 13 H 2.485526 2.602005 0.000000 14 H 4.183541 4.203129 4.875589 0.000000 15 C 2.871773 3.864203 2.537509 3.654939 0.000000 16 H 3.613210 4.399839 2.441705 4.429307 1.092895 17 C 3.445346 4.286253 3.651954 2.554888 1.409968 18 H 4.453753 5.060257 4.353082 2.524525 2.232616 19 C 3.426009 4.626798 4.489926 2.896608 2.332979 20 C 2.393010 3.953657 2.983917 4.398669 1.489141 21 O 2.833498 4.434837 4.159054 4.032009 2.359696 22 O 2.619194 4.263875 3.144907 5.533678 2.502341 23 O 4.300145 5.414162 5.637352 3.032749 3.542299 16 17 18 19 20 16 H 0.000000 17 C 2.236033 0.000000 18 H 2.694841 1.091824 0.000000 19 C 3.343852 1.487116 2.252292 0.000000 20 C 2.246095 2.328503 3.351499 2.282353 0.000000 21 O 3.334240 2.357635 3.347636 1.412564 1.407413 22 O 2.925084 3.538707 4.540240 3.414255 1.222814 23 O 4.531726 2.502295 2.935992 1.221507 3.411905 21 22 23 21 O 0.000000 22 O 2.238717 0.000000 23 O 2.241864 4.449578 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 2.267468 -0.814949 -0.602194 2 6 0 1.302324 -1.372413 0.215178 3 6 0 1.425525 1.323812 0.049873 4 6 0 2.337555 0.577975 -0.692531 5 1 0 2.860790 -1.440332 -1.285333 6 1 0 2.979686 1.051287 -1.448732 7 6 0 0.898715 -0.678790 1.470514 8 1 0 -0.150591 -0.968613 1.751551 9 1 0 1.566880 -1.061173 2.291912 10 6 0 1.002855 0.837887 1.397377 11 1 0 0.020671 1.302229 1.683897 12 1 0 1.765853 1.204072 2.139193 13 1 0 1.319591 2.406578 -0.124710 14 1 0 1.088713 -2.453825 0.182777 15 6 0 -0.266577 0.686250 -1.106289 16 1 0 0.092401 1.310247 -1.928592 17 6 0 -0.298890 -0.723184 -1.084855 18 1 0 0.077829 -1.383878 -1.868211 19 6 0 -1.450978 -1.124895 -0.234658 20 6 0 -1.387166 1.156540 -0.245679 21 8 0 -2.078718 0.039872 0.259912 22 8 0 -1.815182 2.255513 0.077327 23 8 0 -1.931952 -2.192386 0.113491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218670 0.8878606 0.6777709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1935474090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998391 0.046126 0.002933 0.032841 Ang= 6.50 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.21D-02 DF= -8.22D-08 DXR= 8.60D-03 DFR= 7.40D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.69D-04 Max=1.33D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.11D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.57D-06 Max=1.34D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.63D-07 Max=5.16D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.44D-08 Max=8.77D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.63D-09 Max=8.62D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=8.95D-10 Max=9.94D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 1.25D-04 DF= -1.16D-12 DXR= 1.25D-04 DFR= 1.56D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.85D-07 Max=2.27D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.41D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.47D-08 Max=1.25D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-09 Max=3.32D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.34D-10 Max=9.50D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-10 Max=1.79D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=3.96D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 7.477D-11 7.477D-10 after 6 iterations. SCF Done: E(RAM1) = -0.498832450182E-01 a.u. after 5 cycles Convg = 0.1428D-07 26 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003205261 -0.005136786 0.014479203 2 6 -0.003095264 0.004001660 -0.013214008 3 6 -0.004735852 0.002435647 -0.001104879 4 6 0.003207230 -0.002589219 -0.000200157 5 1 0.000330544 -0.000241159 -0.000064951 6 1 -0.000358665 0.000315508 0.000242515 7 6 -0.002274101 -0.000222748 -0.001413820 8 1 -0.000342212 -0.000867758 -0.000786430 9 1 -0.000452376 0.000186694 0.000137327 10 6 0.003454320 -0.000079448 0.002028770 11 1 -0.001131555 -0.000489772 0.000117707 12 1 0.000086434 0.000047865 -0.000743416 13 1 -0.000646824 0.000131298 0.000308612 14 1 0.000320616 -0.000329755 -0.000053991 15 6 -0.001455347 -0.000126346 0.001797065 16 1 0.001025826 0.000559020 -0.000115644 17 6 0.000853649 -0.001288991 -0.001026027 18 1 0.001197536 0.001187320 -0.000463069 19 6 -0.000520580 0.000136947 -0.000461385 20 6 -0.000432462 0.004484810 0.002724961 21 8 0.000236542 -0.000693877 -0.002475729 22 8 0.002748721 -0.003128561 -0.002569565 23 8 -0.001221440 0.001707651 0.002856911 ------------------------------------------------------------------- Cartesian Forces: Max 0.014479203 RMS 0.002963790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013768692 RMS 0.001411147 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 9 15 17 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 --- -0.06868 0.00091 0.00204 0.00696 0.00843 Eigenvalues --- 0.01150 0.01258 0.01320 0.01788 0.02019 Eigenvalues --- 0.02325 0.02834 0.02872 0.03194 0.03533 Eigenvalues --- 0.03548 0.03853 0.03936 0.04111 0.04463 Eigenvalues --- 0.04589 0.04647 0.04950 0.05155 0.06493 Eigenvalues --- 0.06784 0.07234 0.07539 0.08180 0.08655 Eigenvalues --- 0.09175 0.09692 0.10104 0.10552 0.11565 Eigenvalues --- 0.12539 0.13799 0.15175 0.17449 0.27293 Eigenvalues --- 0.30115 0.32874 0.34043 0.35851 0.36779 Eigenvalues --- 0.38392 0.40107 0.40134 0.40296 0.40575 Eigenvalues --- 0.40889 0.41443 0.41530 0.42377 0.43988 Eigenvalues --- 0.45035 0.46070 0.53281 0.57510 0.64110 Eigenvalues --- 0.76203 0.95906 0.98792 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D1 1 -0.57792 -0.56710 0.14564 0.13734 -0.13690 D13 D73 D4 D30 D29 1 0.13317 -0.12993 -0.12686 0.12469 0.12153 RFO step: Lambda0=4.488691920D-05 Lambda=-1.16591825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02677806 RMS(Int)= 0.00035401 Iteration 2 RMS(Cart)= 0.00042214 RMS(Int)= 0.00008083 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.01377 0.00000 0.03767 0.03772 2.64962 R2 2.64110 -0.00122 0.00000 -0.00422 -0.00407 2.63703 R3 2.07854 0.00039 0.00000 -0.00149 -0.00149 2.07705 R4 2.81555 0.00179 0.00000 -0.00037 -0.00035 2.81521 R5 2.08396 0.00032 0.00000 -0.00108 -0.00108 2.08288 R6 4.08612 0.00200 0.00000 0.02679 0.02676 4.11288 R7 2.63156 0.00435 0.00000 0.00623 0.00633 2.63789 R8 2.82230 -0.00039 0.00000 -0.00778 -0.00784 2.81446 R9 2.08220 0.00055 0.00000 0.00106 0.00106 2.08326 R10 4.05583 0.00205 0.00000 0.04687 0.04684 4.10267 R11 2.07715 0.00008 0.00000 0.00059 0.00059 2.07774 R12 2.12460 0.00010 0.00000 0.00001 0.00001 2.12461 R13 2.12739 0.00002 0.00000 0.00051 0.00051 2.12790 R14 2.87618 0.00086 0.00000 -0.00151 -0.00157 2.87461 R15 2.12323 -0.00003 0.00000 0.00140 0.00140 2.12463 R16 2.12672 -0.00029 0.00000 0.00013 0.00013 2.12684 R17 2.06527 0.00030 0.00000 0.00031 0.00031 2.06559 R18 2.66445 0.00231 0.00000 0.00310 0.00299 2.66744 R19 2.81407 0.00062 0.00000 -0.00071 -0.00069 2.81338 R20 2.06325 0.00055 0.00000 0.00081 0.00081 2.06405 R21 2.81024 -0.00004 0.00000 -0.00049 -0.00052 2.80973 R22 2.66936 -0.00204 0.00000 -0.00679 -0.00679 2.66256 R23 2.30831 -0.00330 0.00000 -0.00240 -0.00240 2.30591 R24 2.65963 0.00037 0.00000 0.00514 0.00516 2.66478 R25 2.31078 -0.00474 0.00000 -0.00515 -0.00515 2.30564 A1 2.06601 -0.00216 0.00000 -0.00951 -0.00966 2.05635 A2 2.11139 0.00092 0.00000 -0.00334 -0.00326 2.10813 A3 2.09379 0.00121 0.00000 0.01298 0.01305 2.10684 A4 2.09400 -0.00032 0.00000 -0.00564 -0.00582 2.08818 A5 2.10993 0.00001 0.00000 -0.00572 -0.00567 2.10427 A6 1.61125 -0.00061 0.00000 0.00241 0.00244 1.61369 A7 2.01396 0.00019 0.00000 0.00458 0.00453 2.01849 A8 1.73776 0.00066 0.00000 0.00905 0.00907 1.74683 A9 1.70452 0.00029 0.00000 0.00601 0.00595 1.71047 A10 2.08529 0.00022 0.00000 0.00559 0.00537 2.09067 A11 2.09995 -0.00054 0.00000 -0.00136 -0.00128 2.09867 A12 1.64091 0.00016 0.00000 -0.00694 -0.00691 1.63400 A13 2.02136 0.00016 0.00000 -0.00144 -0.00134 2.02001 A14 1.73783 -0.00004 0.00000 -0.00666 -0.00658 1.73125 A15 1.70193 0.00023 0.00000 0.00698 0.00693 1.70886 A16 2.05611 0.00088 0.00000 0.00762 0.00751 2.06363 A17 2.09778 0.00015 0.00000 0.00791 0.00796 2.10573 A18 2.11618 -0.00099 0.00000 -0.01464 -0.01461 2.10158 A19 1.92136 0.00030 0.00000 0.00305 0.00312 1.92448 A20 1.87114 0.00066 0.00000 -0.00182 -0.00170 1.86944 A21 1.98765 -0.00111 0.00000 -0.00542 -0.00577 1.98189 A22 1.85875 -0.00049 0.00000 -0.00017 -0.00022 1.85853 A23 1.91002 0.00052 0.00000 0.00576 0.00597 1.91599 A24 1.91020 0.00016 0.00000 -0.00130 -0.00132 1.90888 A25 1.96811 0.00225 0.00000 0.01321 0.01278 1.98088 A26 1.92092 -0.00028 0.00000 -0.00262 -0.00244 1.91848 A27 1.87233 -0.00044 0.00000 0.00569 0.00580 1.87813 A28 1.91746 -0.00085 0.00000 -0.00279 -0.00264 1.91482 A29 1.91660 -0.00076 0.00000 -0.00828 -0.00828 1.90832 A30 1.86513 -0.00003 0.00000 -0.00614 -0.00623 1.85890 A31 1.54754 -0.00004 0.00000 0.01776 0.01777 1.56531 A32 1.88265 0.00000 0.00000 -0.01213 -0.01224 1.87041 A33 1.76006 0.00114 0.00000 -0.00260 -0.00256 1.75750 A34 2.20149 0.00051 0.00000 -0.00178 -0.00169 2.19980 A35 2.09635 0.00005 0.00000 0.00028 0.00026 2.09661 A36 1.86467 -0.00105 0.00000 -0.00085 -0.00092 1.86375 A37 1.86743 0.00019 0.00000 0.00983 0.00973 1.87717 A38 1.56497 0.00029 0.00000 0.00176 0.00182 1.56679 A39 1.72021 0.00030 0.00000 -0.00583 -0.00580 1.71440 A40 2.19702 0.00038 0.00000 -0.00131 -0.00131 2.19570 A41 1.87179 -0.00071 0.00000 -0.00128 -0.00128 1.87051 A42 2.11067 -0.00003 0.00000 -0.00044 -0.00045 2.11022 A43 1.89833 0.00154 0.00000 0.00370 0.00360 1.90192 A44 2.35190 0.00058 0.00000 0.00485 0.00485 2.35675 A45 2.03290 -0.00212 0.00000 -0.00869 -0.00868 2.02422 A46 1.90370 0.00080 0.00000 0.00019 0.00018 1.90388 A47 2.34603 0.00091 0.00000 0.00782 0.00782 2.35385 A48 2.03329 -0.00170 0.00000 -0.00789 -0.00789 2.02540 A49 1.88609 -0.00058 0.00000 -0.00137 -0.00142 1.88467 D1 -0.58984 -0.00029 0.00000 -0.01555 -0.01556 -0.60540 D2 2.94950 0.00003 0.00000 0.00318 0.00307 2.95258 D3 1.19802 0.00007 0.00000 -0.00450 -0.00453 1.19348 D4 2.71769 -0.00021 0.00000 -0.01775 -0.01772 2.69997 D5 -0.02615 0.00010 0.00000 0.00099 0.00091 -0.02524 D6 -1.77764 0.00014 0.00000 -0.00670 -0.00669 -1.78433 D7 -0.00052 0.00014 0.00000 0.00600 0.00603 0.00551 D8 -2.97098 -0.00007 0.00000 0.00177 0.00176 -2.96922 D9 2.97686 0.00004 0.00000 0.00660 0.00659 2.98345 D10 0.00640 -0.00017 0.00000 0.00237 0.00232 0.00872 D11 2.68981 0.00041 0.00000 0.04623 0.04614 2.73595 D12 -1.57831 0.00035 0.00000 0.04660 0.04655 -1.53175 D13 0.53736 0.00032 0.00000 0.04026 0.04011 0.57747 D14 -0.82858 0.00008 0.00000 0.02637 0.02629 -0.80229 D15 1.18649 0.00002 0.00000 0.02674 0.02670 1.21319 D16 -2.98103 -0.00001 0.00000 0.02040 0.02026 -2.96077 D17 0.97395 0.00081 0.00000 0.03932 0.03928 1.01322 D18 2.98901 0.00075 0.00000 0.03969 0.03969 3.02871 D19 -1.17850 0.00072 0.00000 0.03335 0.03325 -1.14526 D20 -1.09228 -0.00028 0.00000 0.01810 0.01814 -1.07414 D21 1.13594 0.00028 0.00000 0.01963 0.01972 1.15566 D22 -3.03083 0.00032 0.00000 0.01899 0.01908 -3.01174 D23 1.01828 -0.00065 0.00000 0.01420 0.01410 1.03238 D24 -3.03668 -0.00009 0.00000 0.01572 0.01568 -3.02100 D25 -0.92026 -0.00005 0.00000 0.01508 0.01504 -0.90522 D26 3.06870 -0.00022 0.00000 0.02270 0.02266 3.09136 D27 -0.98627 0.00034 0.00000 0.02422 0.02424 -0.96203 D28 1.13015 0.00038 0.00000 0.02359 0.02361 1.15376 D29 0.62081 -0.00021 0.00000 -0.02327 -0.02323 0.59758 D30 -2.69381 0.00012 0.00000 -0.01663 -0.01665 -2.71046 D31 -2.94818 -0.00059 0.00000 -0.01621 -0.01616 -2.96434 D32 0.02038 -0.00026 0.00000 -0.00957 -0.00958 0.01080 D33 -1.18325 -0.00031 0.00000 -0.01250 -0.01248 -1.19572 D34 1.78531 0.00002 0.00000 -0.00586 -0.00590 1.77942 D35 -0.61921 -0.00061 0.00000 0.04431 0.04440 -0.57481 D36 -2.76699 -0.00090 0.00000 0.04049 0.04054 -2.72645 D37 1.49313 -0.00048 0.00000 0.04597 0.04599 1.53913 D38 2.93115 -0.00009 0.00000 0.03764 0.03772 2.96887 D39 0.78338 -0.00038 0.00000 0.03382 0.03386 0.81724 D40 -1.23968 0.00005 0.00000 0.03930 0.03931 -1.20038 D41 1.12944 -0.00038 0.00000 0.03362 0.03369 1.16313 D42 -1.01834 -0.00067 0.00000 0.02980 0.02983 -0.98851 D43 -3.04140 -0.00024 0.00000 0.03528 0.03527 -3.00612 D44 -1.25596 0.00069 0.00000 0.02169 0.02167 -1.23429 D45 0.97376 0.00122 0.00000 0.02402 0.02398 0.99773 D46 2.92532 0.00055 0.00000 0.01792 0.01786 2.94318 D47 2.91879 0.00043 0.00000 0.01879 0.01891 2.93770 D48 -1.13468 0.00096 0.00000 0.02113 0.02122 -1.11346 D49 0.81688 0.00029 0.00000 0.01502 0.01511 0.83198 D50 0.86133 0.00020 0.00000 0.02006 0.02010 0.88143 D51 3.09104 0.00074 0.00000 0.02240 0.02241 3.11345 D52 -1.24058 0.00007 0.00000 0.01629 0.01630 -1.22429 D53 0.05087 -0.00022 0.00000 -0.05125 -0.05134 -0.00047 D54 2.20058 0.00037 0.00000 -0.04736 -0.04740 2.15317 D55 -2.03605 -0.00061 0.00000 -0.06138 -0.06131 -2.09737 D56 -2.10773 -0.00021 0.00000 -0.05576 -0.05584 -2.16357 D57 0.04198 0.00039 0.00000 -0.05188 -0.05191 -0.00993 D58 2.08853 -0.00060 0.00000 -0.06590 -0.06581 2.02271 D59 2.14465 0.00000 0.00000 -0.05809 -0.05822 2.08643 D60 -1.98883 0.00059 0.00000 -0.05421 -0.05429 -2.04312 D61 0.05773 -0.00039 0.00000 -0.06823 -0.06820 -0.01047 D62 0.06633 0.00039 0.00000 -0.02247 -0.02238 0.04395 D63 -1.71969 -0.00033 0.00000 -0.03212 -0.03204 -1.75174 D64 1.89794 0.00052 0.00000 -0.02555 -0.02549 1.87245 D65 1.84373 0.00059 0.00000 -0.00960 -0.00957 1.83416 D66 0.05771 -0.00013 0.00000 -0.01925 -0.01923 0.03848 D67 -2.60785 0.00071 0.00000 -0.01268 -0.01267 -2.62052 D68 -1.81345 -0.00045 0.00000 -0.01406 -0.01401 -1.82746 D69 2.68371 -0.00117 0.00000 -0.02371 -0.02367 2.66004 D70 0.01816 -0.00032 0.00000 -0.01714 -0.01711 0.00104 D71 -1.97855 0.00035 0.00000 0.02223 0.02231 -1.95624 D72 1.18344 -0.00008 0.00000 0.01403 0.01407 1.19752 D73 2.65002 -0.00029 0.00000 0.00274 0.00278 2.65279 D74 -0.47118 -0.00073 0.00000 -0.00546 -0.00546 -0.47663 D75 -0.01323 0.00047 0.00000 0.00759 0.00757 -0.00566 D76 -3.13442 0.00004 0.00000 -0.00061 -0.00067 -3.13509 D77 1.91764 0.00016 0.00000 0.02928 0.02923 1.94687 D78 -1.21141 -0.00028 0.00000 0.04468 0.04463 -1.16678 D79 -0.01740 0.00004 0.00000 0.02125 0.02130 0.00390 D80 3.13673 -0.00041 0.00000 0.03665 0.03670 -3.10975 D81 -2.71132 0.00068 0.00000 0.02770 0.02774 -2.68358 D82 0.44282 0.00024 0.00000 0.04310 0.04314 0.48596 D83 0.00903 0.00026 0.00000 -0.01642 -0.01647 -0.00744 D84 3.14067 0.00063 0.00000 -0.02855 -0.02849 3.11218 D85 0.00230 -0.00043 0.00000 0.00579 0.00581 0.00811 D86 3.12761 -0.00006 0.00000 0.01252 0.01250 3.14011 Item Value Threshold Converged? Maximum Force 0.013769 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.137828 0.001800 NO RMS Displacement 0.026793 0.001200 NO Predicted change in Energy=-6.094832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812210 -2.270199 0.694956 2 6 0 0.489663 -1.908518 -0.620753 3 6 0 -0.853180 -0.698482 1.398705 4 6 0 0.120467 -1.641865 1.731288 5 1 0 1.683770 -2.905709 0.906130 6 1 0 0.441414 -1.766027 2.775538 7 6 0 -0.917427 -1.561370 -0.965602 8 1 0 -0.944710 -0.912583 -1.883408 9 1 0 -1.438488 -2.521823 -1.237608 10 6 0 -1.671113 -0.881895 0.167646 11 1 0 -2.065974 0.111233 -0.181413 12 1 0 -2.567851 -1.503283 0.444118 13 1 0 -1.300705 -0.063074 2.180560 14 1 0 1.120160 -2.237157 -1.462975 15 6 0 0.594510 0.732250 0.643309 16 1 0 0.938758 0.914088 1.664686 17 6 0 1.325532 0.086156 -0.376808 18 1 0 2.321804 -0.348993 -0.271449 19 6 0 0.877690 0.664326 -1.671357 20 6 0 -0.306669 1.709727 -0.026669 21 8 0 -0.102849 1.644528 -1.420481 22 8 0 -1.133551 2.520942 0.356494 23 8 0 1.145562 0.464318 -2.844906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402120 0.000000 3 C 2.395637 2.710281 0.000000 4 C 1.395455 2.395726 1.395912 0.000000 5 H 1.099129 2.179829 3.398617 2.173040 0.000000 6 H 2.172670 3.399621 2.170552 1.099491 2.517342 7 C 2.500307 1.489743 2.517667 2.890833 3.475176 8 H 3.402624 2.154903 3.290362 3.838291 4.320067 9 H 2.977207 2.115282 3.258421 3.466844 3.806767 10 C 2.893499 2.518825 1.489349 2.496455 3.987031 11 H 3.837080 3.286897 2.150181 3.392978 4.934093 12 H 3.475038 3.262906 2.121094 2.983800 4.500726 13 H 3.397473 3.802424 1.102415 2.171211 4.314144 14 H 2.180044 1.102211 3.801421 3.399570 2.525327 15 C 3.010774 2.929591 2.171042 2.654212 3.806614 16 H 3.331077 3.659511 2.425318 2.684573 3.965010 17 C 2.639050 2.176444 2.918027 2.980320 3.274984 18 H 2.627517 2.431229 3.604452 3.244743 2.886275 19 C 3.770300 2.806040 3.778682 4.179701 4.476422 20 C 4.196718 3.752169 2.851286 3.808678 5.112163 21 O 4.542851 3.689820 3.741724 4.558936 5.413851 22 O 5.182236 4.817671 3.395512 4.559779 6.139051 23 O 4.485458 3.317742 4.832732 5.140854 5.071195 6 7 8 9 10 6 H 0.000000 7 C 3.985531 0.000000 8 H 4.935127 1.124294 0.000000 9 H 4.495620 1.126038 1.802921 0.000000 10 C 3.470671 1.521177 2.176103 2.172145 0.000000 11 H 4.307512 2.175250 2.280837 2.905559 1.124305 12 H 3.815787 2.171309 2.898429 2.267396 1.125478 13 H 2.507794 3.505727 4.167041 4.212873 2.204426 14 H 4.318292 2.203594 2.488965 2.584280 3.505262 15 C 3.288043 3.183589 3.385111 4.273163 2.822192 16 H 2.943528 4.061001 4.412839 5.087248 3.504013 17 C 3.761586 2.844623 2.901951 3.896451 3.195846 18 H 3.850712 3.527651 3.685940 4.449095 4.052181 19 C 5.086436 2.945209 2.419246 3.962873 3.502731 20 C 4.526904 3.457556 3.275833 4.544601 2.935297 21 O 5.434582 3.338897 2.731638 4.379024 3.371114 22 O 5.168210 4.296501 4.103891 5.297512 3.450209 23 O 6.087664 3.448350 2.681338 4.263538 4.338365 11 12 13 14 15 11 H 0.000000 12 H 1.802729 0.000000 13 H 2.488962 2.587488 0.000000 14 H 4.160383 4.216278 4.884933 0.000000 15 C 2.853770 3.877862 2.566617 3.678331 0.000000 16 H 3.616777 4.430551 2.497231 4.443593 1.093061 17 C 3.397223 4.284701 3.668721 2.572882 1.411548 18 H 4.412766 5.074756 4.383682 2.535517 2.233699 19 C 3.345296 4.587539 4.484616 2.919044 2.332913 20 C 2.382075 3.957022 3.000465 4.435844 1.488777 21 O 2.782111 4.411539 4.161521 4.070017 2.361735 22 O 2.639215 4.273089 3.167380 5.570385 2.503573 23 O 4.187222 5.336532 5.614060 3.034526 3.541623 16 17 18 19 20 16 H 0.000000 17 C 2.236686 0.000000 18 H 2.693847 1.092251 0.000000 19 C 3.345938 1.486843 2.252115 0.000000 20 C 2.246066 2.328660 3.347702 2.280475 0.000000 21 O 3.337176 2.357552 3.342655 1.408969 1.410143 22 O 2.930497 3.537373 4.535451 3.406508 1.220090 23 O 4.536682 2.503379 2.944096 1.220236 3.406241 21 22 23 21 O 0.000000 22 O 2.233403 0.000000 23 O 2.231684 4.435428 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 2.308264 -0.725850 -0.639757 2 6 0 1.349108 -1.351627 0.169171 3 6 0 1.388536 1.357573 0.103565 4 6 0 2.322265 0.669142 -0.672828 5 1 0 2.920279 -1.310176 -1.341245 6 1 0 2.939880 1.206231 -1.406973 7 6 0 0.944508 -0.719145 1.455871 8 1 0 -0.076137 -1.077719 1.762048 9 1 0 1.661129 -1.083949 2.244119 10 6 0 0.966256 0.801431 1.419068 11 1 0 -0.046868 1.202000 1.696893 12 1 0 1.685131 1.182821 2.196538 13 1 0 1.256316 2.444895 -0.021204 14 1 0 1.177441 -2.437977 0.096758 15 6 0 -0.296474 0.711253 -1.103263 16 1 0 0.044587 1.358553 -1.915336 17 6 0 -0.288901 -0.700269 -1.107374 18 1 0 0.090930 -1.334892 -1.911112 19 6 0 -1.417992 -1.147824 -0.249733 20 6 0 -1.433139 1.132576 -0.239009 21 8 0 -2.089146 -0.015092 0.251927 22 8 0 -1.899388 2.205536 0.107383 23 8 0 -1.849875 -2.229611 0.113846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208831 0.8811269 0.6755994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5732286105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.012055 -0.000964 -0.014809 Ang= -2.19 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-04 Max=1.15D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.58D-05 Max=2.65D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.03D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-06 Max=3.63D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.94D-07 Max=7.68D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.09D-07 Max=1.56D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.77D-08 Max=4.36D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.00D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=1.62D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.97D-05 DF= -4.88D-13 DXR= 6.97D-05 DFR= 4.86D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.53D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.32D-08 Max=7.79D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-08 Max=1.35D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.96D-09 Max=2.63D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.42D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-10 Max=1.63D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.83D-11 Max=2.93D-10 NDo= 1 Linear equations converged to 7.331D-11 7.331D-10 after 6 iterations. SCF Done: E(RAM1) = -0.501626466321E-01 a.u. after 4 cycles Convg = 0.8554D-08 22 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002283060 0.002630765 -0.007215294 2 6 0.001934964 -0.001498559 0.007016439 3 6 0.000668537 -0.000192561 0.000285608 4 6 -0.000562450 0.001186234 -0.000239648 5 1 0.000002233 0.000315163 -0.000139423 6 1 0.000250540 -0.000419003 -0.000085086 7 6 0.000831428 -0.000260716 0.000260114 8 1 0.000101907 -0.000430384 -0.000221843 9 1 -0.000329812 0.000163934 -0.000070702 10 6 0.000279354 0.000671994 -0.000223222 11 1 -0.001128171 -0.000353826 0.000110005 12 1 -0.000025924 -0.000086783 0.000085105 13 1 0.000346570 0.000337254 -0.000192471 14 1 0.000459908 0.000308071 0.000501871 15 6 0.000009219 -0.001403568 -0.000527346 16 1 -0.000219576 -0.000659608 -0.000197796 17 6 -0.000577966 -0.001605809 0.000871489 18 1 0.000199049 0.000334001 -0.000396818 19 6 -0.001313555 -0.000770847 0.000797132 20 6 0.001845794 0.000633169 -0.000286617 21 8 -0.001165303 0.000135836 0.000495059 22 8 -0.000748605 0.000541802 0.000308956 23 8 0.001424919 0.000423441 -0.000935512 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215294 RMS 0.001451753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007569513 RMS 0.000724937 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 9 10 14 15 17 18 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 --- -0.06884 -0.00134 0.00307 0.00589 0.00842 Eigenvalues --- 0.01141 0.01272 0.01393 0.01905 0.02025 Eigenvalues --- 0.02343 0.02833 0.02872 0.03216 0.03549 Eigenvalues --- 0.03594 0.03869 0.04025 0.04124 0.04480 Eigenvalues --- 0.04597 0.04668 0.04960 0.05117 0.06572 Eigenvalues --- 0.06789 0.07235 0.07531 0.08193 0.08695 Eigenvalues --- 0.09181 0.09690 0.10168 0.10546 0.11546 Eigenvalues --- 0.12558 0.13780 0.15170 0.17427 0.27402 Eigenvalues --- 0.30288 0.32857 0.34311 0.36127 0.36795 Eigenvalues --- 0.38900 0.40107 0.40135 0.40291 0.40590 Eigenvalues --- 0.40968 0.41494 0.41602 0.42626 0.44140 Eigenvalues --- 0.45106 0.46018 0.53217 0.57542 0.64174 Eigenvalues --- 0.76295 0.95919 0.98940 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D1 1 0.57638 0.56757 -0.14596 -0.13834 0.13741 D13 D73 D4 D30 D29 1 -0.13366 0.13118 0.12784 -0.12427 -0.12082 RFO step: Lambda0=2.902457157D-07 Lambda=-1.35544415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07760714 RMS(Int)= 0.00284645 Iteration 2 RMS(Cart)= 0.00353288 RMS(Int)= 0.00065967 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00065966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64962 -0.00757 0.00000 -0.05215 -0.05176 2.59786 R2 2.63703 -0.00003 0.00000 0.00647 0.00707 2.64410 R3 2.07705 -0.00021 0.00000 0.00141 0.00141 2.07846 R4 2.81521 0.00001 0.00000 0.00024 0.00042 2.81563 R5 2.08288 -0.00021 0.00000 0.00020 0.00020 2.08307 R6 4.11288 -0.00125 0.00000 -0.01764 -0.01777 4.09511 R7 2.63789 -0.00146 0.00000 -0.01494 -0.01475 2.62314 R8 2.81446 0.00011 0.00000 -0.00260 -0.00285 2.81161 R9 2.08326 -0.00008 0.00000 -0.00043 -0.00043 2.08284 R10 4.10267 -0.00112 0.00000 0.03530 0.03514 4.13782 R11 2.07774 0.00004 0.00000 0.00102 0.00102 2.07876 R12 2.12461 -0.00007 0.00000 -0.00128 -0.00128 2.12332 R13 2.12790 0.00003 0.00000 0.00164 0.00164 2.12954 R14 2.87461 0.00041 0.00000 0.00745 0.00729 2.88190 R15 2.12463 0.00005 0.00000 0.00095 0.00095 2.12558 R16 2.12684 0.00009 0.00000 0.00173 0.00173 2.12857 R17 2.06559 -0.00036 0.00000 -0.00088 -0.00088 2.06471 R18 2.66744 -0.00095 0.00000 -0.00485 -0.00552 2.66192 R19 2.81338 0.00009 0.00000 0.00008 0.00021 2.81359 R20 2.06405 0.00001 0.00000 0.00153 0.00153 2.06559 R21 2.80973 0.00016 0.00000 0.00306 0.00282 2.81254 R22 2.66256 0.00076 0.00000 0.00208 0.00212 2.66468 R23 2.30591 0.00114 0.00000 0.00157 0.00157 2.30749 R24 2.66478 -0.00039 0.00000 -0.00067 -0.00040 2.66438 R25 2.30564 0.00096 0.00000 0.00193 0.00193 2.30757 A1 2.05635 0.00137 0.00000 0.01054 0.00994 2.06629 A2 2.10813 -0.00079 0.00000 0.00116 0.00148 2.10962 A3 2.10684 -0.00057 0.00000 -0.00998 -0.00976 2.09708 A4 2.08818 0.00017 0.00000 -0.01203 -0.01269 2.07549 A5 2.10427 -0.00021 0.00000 0.00343 0.00367 2.10793 A6 1.61369 -0.00048 0.00000 0.00185 0.00174 1.61544 A7 2.01849 0.00006 0.00000 0.00773 0.00822 2.02672 A8 1.74683 0.00068 0.00000 0.01544 0.01494 1.76177 A9 1.71047 -0.00023 0.00000 -0.01535 -0.01484 1.69562 A10 2.09067 -0.00035 0.00000 0.01814 0.01655 2.10721 A11 2.09867 0.00037 0.00000 -0.00691 -0.00682 2.09185 A12 1.63400 -0.00115 0.00000 -0.04529 -0.04501 1.58900 A13 2.02001 0.00005 0.00000 0.00643 0.00688 2.02690 A14 1.73125 0.00105 0.00000 -0.01199 -0.01261 1.71864 A15 1.70886 -0.00005 0.00000 0.01459 0.01503 1.72389 A16 2.06363 -0.00031 0.00000 0.00472 0.00395 2.06757 A17 2.10573 -0.00034 0.00000 -0.01859 -0.01813 2.08760 A18 2.10158 0.00064 0.00000 0.01271 0.01301 2.11458 A19 1.92448 -0.00005 0.00000 -0.00020 0.00063 1.92511 A20 1.86944 0.00002 0.00000 -0.00638 -0.00560 1.86384 A21 1.98189 0.00016 0.00000 0.00226 -0.00061 1.98128 A22 1.85853 -0.00012 0.00000 0.00199 0.00161 1.86014 A23 1.91599 0.00008 0.00000 0.01330 0.01395 1.92993 A24 1.90888 -0.00011 0.00000 -0.01170 -0.01071 1.89817 A25 1.98088 -0.00104 0.00000 -0.00074 -0.00377 1.97711 A26 1.91848 0.00051 0.00000 0.01174 0.01269 1.93117 A27 1.87813 0.00027 0.00000 0.00530 0.00616 1.88429 A28 1.91482 0.00051 0.00000 0.00645 0.00689 1.92171 A29 1.90832 0.00023 0.00000 -0.00030 0.00102 1.90935 A30 1.85890 -0.00046 0.00000 -0.02424 -0.02468 1.83422 A31 1.56531 -0.00012 0.00000 0.02116 0.02202 1.58733 A32 1.87041 0.00009 0.00000 -0.00401 -0.00605 1.86436 A33 1.75750 0.00014 0.00000 -0.00244 -0.00149 1.75601 A34 2.19980 -0.00030 0.00000 -0.01391 -0.01365 2.18615 A35 2.09661 -0.00015 0.00000 0.00175 0.00150 2.09812 A36 1.86375 0.00038 0.00000 0.00350 0.00349 1.86724 A37 1.87717 -0.00011 0.00000 0.00996 0.00775 1.88491 A38 1.56679 -0.00016 0.00000 -0.02009 -0.01927 1.54752 A39 1.71440 0.00061 0.00000 0.04027 0.04141 1.75581 A40 2.19570 0.00004 0.00000 -0.00198 -0.00161 2.19409 A41 1.87051 -0.00012 0.00000 -0.00199 -0.00273 1.86778 A42 2.11022 -0.00005 0.00000 -0.00863 -0.00854 2.10167 A43 1.90192 0.00001 0.00000 -0.00001 -0.00086 1.90106 A44 2.35675 -0.00043 0.00000 -0.00281 -0.00238 2.35437 A45 2.02422 0.00044 0.00000 0.00274 0.00315 2.02737 A46 1.90388 0.00003 0.00000 -0.00123 -0.00184 1.90204 A47 2.35385 -0.00003 0.00000 0.00135 0.00124 2.35509 A48 2.02540 0.00000 0.00000 0.00031 0.00017 2.02557 A49 1.88467 -0.00030 0.00000 -0.00069 -0.00137 1.88330 D1 -0.60540 -0.00008 0.00000 -0.00559 -0.00523 -0.61063 D2 2.95258 -0.00014 0.00000 -0.00497 -0.00493 2.94764 D3 1.19348 0.00045 0.00000 0.01136 0.01085 1.20433 D4 2.69997 -0.00009 0.00000 -0.01645 -0.01623 2.68374 D5 -0.02524 -0.00015 0.00000 -0.01583 -0.01593 -0.04117 D6 -1.78433 0.00044 0.00000 0.00050 -0.00015 -1.78448 D7 0.00551 -0.00006 0.00000 -0.01242 -0.01270 -0.00720 D8 -2.96922 -0.00006 0.00000 -0.00593 -0.00633 -2.97556 D9 2.98345 -0.00008 0.00000 -0.00047 -0.00070 2.98275 D10 0.00872 -0.00008 0.00000 0.00602 0.00567 0.01439 D11 2.73595 0.00028 0.00000 0.10701 0.10653 2.84248 D12 -1.53175 0.00011 0.00000 0.10572 0.10566 -1.42610 D13 0.57747 0.00009 0.00000 0.08803 0.08809 0.66556 D14 -0.80229 0.00027 0.00000 0.10572 0.10549 -0.69680 D15 1.21319 0.00010 0.00000 0.10443 0.10461 1.31780 D16 -2.96077 0.00008 0.00000 0.08673 0.08704 -2.87373 D17 1.01322 0.00039 0.00000 0.09874 0.09906 1.11228 D18 3.02871 0.00022 0.00000 0.09744 0.09818 3.12689 D19 -1.14526 0.00020 0.00000 0.07975 0.08061 -1.06464 D20 -1.07414 0.00000 0.00000 0.08147 0.08164 -0.99250 D21 1.15566 -0.00004 0.00000 0.07375 0.07409 1.22975 D22 -3.01174 -0.00007 0.00000 0.06499 0.06529 -2.94645 D23 1.03238 0.00017 0.00000 0.07194 0.07138 1.10377 D24 -3.02100 0.00012 0.00000 0.06422 0.06384 -2.95716 D25 -0.90522 0.00009 0.00000 0.05546 0.05504 -0.85018 D26 3.09136 0.00034 0.00000 0.07971 0.07955 -3.11227 D27 -0.96203 0.00029 0.00000 0.07199 0.07201 -0.89002 D28 1.15376 0.00026 0.00000 0.06323 0.06321 1.21697 D29 0.59758 0.00020 0.00000 -0.04699 -0.04789 0.54969 D30 -2.71046 0.00011 0.00000 -0.05657 -0.05746 -2.76792 D31 -2.96434 0.00043 0.00000 0.00238 0.00179 -2.96255 D32 0.01080 0.00033 0.00000 -0.00720 -0.00778 0.00302 D33 -1.19572 -0.00026 0.00000 -0.00928 -0.00863 -1.20435 D34 1.77942 -0.00036 0.00000 -0.01886 -0.01820 1.76122 D35 -0.57481 0.00044 0.00000 0.13206 0.13184 -0.44297 D36 -2.72645 0.00013 0.00000 0.11527 0.11583 -2.61062 D37 1.53913 0.00026 0.00000 0.13493 0.13505 1.67418 D38 2.96887 0.00014 0.00000 0.08812 0.08724 3.05611 D39 0.81724 -0.00017 0.00000 0.07133 0.07123 0.88846 D40 -1.20038 -0.00004 0.00000 0.09099 0.09045 -1.10993 D41 1.16313 -0.00038 0.00000 0.07601 0.07488 1.23801 D42 -0.98851 -0.00068 0.00000 0.05921 0.05886 -0.92965 D43 -3.00612 -0.00055 0.00000 0.07887 0.07809 -2.92804 D44 -1.23429 -0.00014 0.00000 0.08998 0.08978 -1.14451 D45 0.99773 -0.00049 0.00000 0.08233 0.08225 1.07999 D46 2.94318 0.00002 0.00000 0.08387 0.08352 3.02670 D47 2.93770 0.00029 0.00000 0.08366 0.08392 3.02162 D48 -1.11346 -0.00005 0.00000 0.07601 0.07639 -1.03707 D49 0.83198 0.00045 0.00000 0.07755 0.07766 0.90965 D50 0.88143 0.00000 0.00000 0.07613 0.07607 0.95749 D51 3.11345 -0.00035 0.00000 0.06848 0.06854 -3.10119 D52 -1.22429 0.00016 0.00000 0.07002 0.06981 -1.15448 D53 -0.00047 0.00004 0.00000 -0.14006 -0.14000 -0.14046 D54 2.15317 0.00034 0.00000 -0.12039 -0.12085 2.03233 D55 -2.09737 0.00021 0.00000 -0.14611 -0.14609 -2.24345 D56 -2.16357 -0.00007 0.00000 -0.15164 -0.15122 -2.31479 D57 -0.00993 0.00023 0.00000 -0.13197 -0.13207 -0.14200 D58 2.02271 0.00010 0.00000 -0.15769 -0.15731 1.86541 D59 2.08643 0.00009 0.00000 -0.15489 -0.15487 1.93156 D60 -2.04312 0.00039 0.00000 -0.13523 -0.13571 -2.17883 D61 -0.01047 0.00027 0.00000 -0.16094 -0.16096 -0.17143 D62 0.04395 -0.00039 0.00000 -0.09897 -0.09908 -0.05513 D63 -1.75174 -0.00011 0.00000 -0.07944 -0.07903 -1.83077 D64 1.87245 0.00020 0.00000 -0.05052 -0.05030 1.82215 D65 1.83416 -0.00061 0.00000 -0.08083 -0.08143 1.75274 D66 0.03848 -0.00033 0.00000 -0.06130 -0.06138 -0.02290 D67 -2.62052 -0.00002 0.00000 -0.03238 -0.03265 -2.65317 D68 -1.82746 -0.00074 0.00000 -0.09603 -0.09635 -1.92381 D69 2.66004 -0.00046 0.00000 -0.07650 -0.07630 2.58374 D70 0.00104 -0.00016 0.00000 -0.04759 -0.04758 -0.04653 D71 -1.95624 0.00002 0.00000 0.01216 0.01375 -1.94249 D72 1.19752 -0.00023 0.00000 -0.03611 -0.03479 1.16272 D73 2.65279 0.00011 0.00000 -0.01184 -0.01183 2.64097 D74 -0.47663 -0.00014 0.00000 -0.06011 -0.06037 -0.53701 D75 -0.00566 0.00030 0.00000 0.00793 0.00766 0.00200 D76 -3.13509 0.00005 0.00000 -0.04034 -0.04089 3.10721 D77 1.94687 0.00004 0.00000 0.09835 0.09684 2.04371 D78 -1.16678 -0.00055 0.00000 0.10206 0.10085 -1.06593 D79 0.00390 -0.00004 0.00000 0.07248 0.07271 0.07661 D80 -3.10975 -0.00063 0.00000 0.07619 0.07673 -3.03302 D81 -2.68358 0.00022 0.00000 0.09760 0.09742 -2.58616 D82 0.48596 -0.00037 0.00000 0.10131 0.10143 0.58739 D83 -0.00744 0.00023 0.00000 -0.06725 -0.06771 -0.07516 D84 3.11218 0.00068 0.00000 -0.07026 -0.07097 3.04121 D85 0.00811 -0.00033 0.00000 0.03752 0.03800 0.04611 D86 3.14011 -0.00013 0.00000 0.07561 0.07626 -3.06682 Item Value Threshold Converged? Maximum Force 0.007570 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.373754 0.001800 NO RMS Displacement 0.077675 0.001200 NO Predicted change in Energy=-7.585384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819257 -2.241508 0.699868 2 6 0 0.516974 -1.926494 -0.603692 3 6 0 -0.892652 -0.706104 1.369062 4 6 0 0.092581 -1.618602 1.720498 5 1 0 1.701297 -2.851932 0.943001 6 1 0 0.416680 -1.731953 2.765572 7 6 0 -0.900143 -1.643308 -0.966435 8 1 0 -0.950645 -1.110365 -1.954327 9 1 0 -1.404179 -2.640506 -1.112926 10 6 0 -1.657803 -0.863244 0.102761 11 1 0 -1.970222 0.139853 -0.298961 12 1 0 -2.620815 -1.396002 0.342627 13 1 0 -1.361148 -0.078592 2.144667 14 1 0 1.174294 -2.247163 -1.428436 15 6 0 0.617524 0.711818 0.659567 16 1 0 1.005125 0.834359 1.673727 17 6 0 1.299437 0.084184 -0.401233 18 1 0 2.305622 -0.339876 -0.350769 19 6 0 0.803353 0.699321 -1.662440 20 6 0 -0.251862 1.760171 0.057980 21 8 0 -0.084505 1.746855 -1.341920 22 8 0 -1.060766 2.564413 0.493850 23 8 0 0.971621 0.481265 -2.852039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374728 0.000000 3 C 2.394978 2.714435 0.000000 4 C 1.399198 2.382597 1.388108 0.000000 5 H 1.099875 2.156691 3.393328 2.171076 0.000000 6 H 2.165375 3.376367 2.171856 1.100032 2.495267 7 C 2.467944 1.489966 2.516537 2.864563 3.445897 8 H 3.384788 2.155038 3.348389 3.853695 4.296552 9 H 2.896393 2.111862 3.188078 3.363461 3.730351 10 C 2.896890 2.521752 1.487839 2.500296 3.993048 11 H 3.801281 3.247891 2.158496 3.380168 4.896254 12 H 3.560421 3.320039 2.125106 3.051326 4.600090 13 H 3.394086 3.807304 1.102190 2.159833 4.302788 14 H 2.157721 1.102316 3.804356 3.388359 2.503436 15 C 2.960481 2.926880 2.189638 2.613808 3.735667 16 H 3.231703 3.612097 2.463210 2.617621 3.821957 17 C 2.617601 2.167040 2.926390 2.976193 3.254110 18 H 2.632361 2.404286 3.649781 3.289808 2.889546 19 C 3.772165 2.845675 3.747220 4.161999 4.495111 20 C 4.191986 3.823666 2.865669 3.781364 5.086215 21 O 4.570856 3.794767 3.744267 4.553687 5.436800 22 O 5.164669 4.884886 3.389770 4.509156 6.096517 23 O 4.478030 3.325518 4.764772 5.107861 5.103426 6 7 8 9 10 6 H 0.000000 7 C 3.958505 0.000000 8 H 4.953121 1.123614 0.000000 9 H 4.379926 1.126905 1.804156 0.000000 10 C 3.485498 1.525034 2.189236 2.168152 0.000000 11 H 4.311882 2.184091 2.311454 2.951837 1.124807 12 H 3.899987 2.176124 2.854305 2.268839 1.126392 13 H 2.505953 3.512808 4.246742 4.144535 2.207501 14 H 4.292916 2.209383 2.466625 2.627315 3.504365 15 C 3.232276 3.239416 3.551331 4.297335 2.822758 16 H 2.850325 4.091374 4.557386 5.064076 3.527177 17 C 3.755832 2.853390 2.983608 3.903842 3.145934 18 H 3.900970 3.514956 3.710570 4.431299 4.023474 19 C 5.066350 2.978965 2.537060 4.040991 3.408054 20 C 4.469109 3.612944 3.574584 4.697320 2.976740 21 O 5.405996 3.507059 3.047778 4.587256 3.372683 22 O 5.079599 4.456809 4.416978 5.458099 3.501176 23 O 6.063320 3.401883 2.652222 4.291199 4.177609 11 12 13 14 15 11 H 0.000000 12 H 1.787109 0.000000 13 H 2.527846 2.563138 0.000000 14 H 4.106281 4.273639 4.888582 0.000000 15 C 2.818218 3.876880 2.597193 3.664058 0.000000 16 H 3.636830 4.460244 2.579634 4.375822 1.092598 17 C 3.271732 4.255896 3.686030 2.550683 1.408626 18 H 4.302984 5.085861 4.443048 2.465566 2.230810 19 C 3.140827 4.487271 4.447952 2.978947 2.329465 20 C 2.388640 3.956563 2.994299 4.505783 1.488887 21 O 2.688150 4.375857 4.137434 4.188585 2.360106 22 O 2.708164 4.259285 3.130639 5.642867 2.505240 23 O 3.910142 5.160971 5.542772 3.084160 3.536936 16 17 18 19 20 16 H 0.000000 17 C 2.225948 0.000000 18 H 2.677444 1.093061 0.000000 19 C 3.344990 1.488334 2.248828 0.000000 20 C 2.246727 2.329450 3.334366 2.280071 0.000000 21 O 3.333777 2.358954 3.324084 1.410089 1.409931 22 O 2.941615 3.538823 4.525576 3.406331 1.221112 23 O 4.539643 2.504314 2.951302 1.221069 3.405983 21 22 23 21 O 0.000000 22 O 2.234175 0.000000 23 O 2.235527 4.434532 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 2.323105 -0.526189 -0.727014 2 6 0 1.468735 -1.291005 0.031266 3 6 0 1.293638 1.410039 0.235867 4 6 0 2.240032 0.866583 -0.621942 5 1 0 2.953733 -0.985110 -1.502529 6 1 0 2.798201 1.499174 -1.327880 7 6 0 1.092194 -0.815932 1.392339 8 1 0 0.176581 -1.357107 1.754680 9 1 0 1.933009 -1.108269 2.083342 10 6 0 0.890957 0.693448 1.476033 11 1 0 -0.177177 0.927069 1.740043 12 1 0 1.500708 1.105436 2.328810 13 1 0 1.090289 2.493072 0.213225 14 1 0 1.370477 -2.373998 -0.149207 15 6 0 -0.332289 0.737690 -1.067523 16 1 0 -0.000715 1.412997 -1.859855 17 6 0 -0.261665 -0.668361 -1.115074 18 1 0 0.112992 -1.260371 -1.954084 19 6 0 -1.360487 -1.188925 -0.256739 20 6 0 -1.514834 1.085787 -0.232539 21 8 0 -2.131046 -0.103336 0.208114 22 8 0 -2.018433 2.127434 0.157939 23 8 0 -1.699824 -2.295562 0.132124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215779 0.8777906 0.6741813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3123821284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 -0.026432 -0.004551 -0.028362 Ang= -4.47 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 6.60D-02 DF= -1.59D-06 DXR= 4.50D-02 DFR= 2.03D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-04 Max=2.50D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.53D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.29D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.57D-06 Max=2.49D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.38D-07 Max=4.39D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.84D-08 Max=6.57D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-08 Max=2.16D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.07D-09 Max=5.56D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=7.02D-10 Max=5.39D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.11D-03 DF= -1.18D-10 DXR= 1.11D-03 DFR= 1.23D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.27D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-07 Max=4.03D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.90D-08 Max=7.78D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-08 Max=8.70D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-09 Max=1.03D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.79D-10 Max=3.20D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=6.27D-11 Max=6.85D-10 NDo= 1 Linear equations converged to 1.364D-10 1.364D-09 after 6 iterations. SCF Done: E(RAM1) = -0.489163150991E-01 a.u. after 5 cycles Convg = 0.2398D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006319063 -0.006737179 0.016720086 2 6 -0.005956635 0.000035048 -0.017744954 3 6 -0.001462898 0.000999637 0.001631194 4 6 0.000236469 -0.001882638 0.003198320 5 1 0.000985575 0.000594277 0.000811817 6 1 -0.000961545 0.000256150 0.000261715 7 6 -0.002148930 0.001911409 -0.000502753 8 1 -0.000046030 0.000984050 0.001000197 9 1 0.000012269 0.000287258 -0.000684938 10 6 -0.000638355 -0.001021155 -0.002656042 11 1 0.001033117 0.000184411 0.000303877 12 1 0.000989193 -0.001245864 0.000353993 13 1 -0.000178156 0.001258419 -0.000769117 14 1 -0.000370710 -0.000038076 -0.000923205 15 6 0.005633270 0.004874788 -0.002378479 16 1 -0.001855971 -0.001025747 0.000862779 17 6 0.000995204 0.003725162 0.001026158 18 1 -0.000329035 -0.000686818 -0.000362835 19 6 -0.001130873 -0.000713016 -0.001320242 20 6 -0.003610031 -0.002095044 0.000442181 21 8 -0.001177124 -0.001488572 -0.000347239 22 8 0.002559021 0.000167174 -0.000341368 23 8 0.001103110 0.001656326 0.001418855 ------------------------------------------------------------------- Cartesian Forces: Max 0.017744954 RMS 0.003581519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019171589 RMS 0.001783742 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 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 --- -0.06891 0.00129 0.00357 0.00551 0.00876 Eigenvalues --- 0.01141 0.01268 0.01388 0.01904 0.02022 Eigenvalues --- 0.02345 0.02838 0.02877 0.03228 0.03556 Eigenvalues --- 0.03596 0.03863 0.04038 0.04147 0.04470 Eigenvalues --- 0.04591 0.04682 0.04977 0.05125 0.06565 Eigenvalues --- 0.06792 0.07232 0.07482 0.08174 0.08667 Eigenvalues --- 0.09181 0.09681 0.10198 0.10515 0.11477 Eigenvalues --- 0.12517 0.13679 0.15122 0.17212 0.27533 Eigenvalues --- 0.30204 0.32761 0.34227 0.36251 0.36636 Eigenvalues --- 0.39245 0.40107 0.40134 0.40267 0.40622 Eigenvalues --- 0.41000 0.41527 0.41626 0.42747 0.44368 Eigenvalues --- 0.45304 0.45866 0.52863 0.57600 0.64207 Eigenvalues --- 0.76211 0.95935 0.98949 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D1 1 0.57421 0.57091 -0.14442 -0.13839 0.13828 D13 D73 D30 D4 D29 1 -0.13297 0.12808 -0.12692 0.12691 -0.12376 RFO step: Lambda0=9.694789192D-06 Lambda=-2.29354469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03355205 RMS(Int)= 0.00085281 Iteration 2 RMS(Cart)= 0.00106245 RMS(Int)= 0.00019555 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00019555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59786 0.01917 0.00000 0.03591 0.03601 2.63387 R2 2.64410 0.00182 0.00000 -0.00456 -0.00442 2.63968 R3 2.07846 0.00064 0.00000 -0.00092 -0.00092 2.07754 R4 2.81563 0.00115 0.00000 -0.00008 0.00001 2.81564 R5 2.08307 0.00048 0.00000 -0.00037 -0.00037 2.08271 R6 4.09511 0.00338 0.00000 -0.00397 -0.00400 4.09111 R7 2.62314 0.00363 0.00000 0.01029 0.01032 2.63347 R8 2.81161 0.00180 0.00000 0.00340 0.00327 2.81488 R9 2.08284 0.00025 0.00000 0.00005 0.00005 2.08288 R10 4.13782 0.00201 0.00000 -0.01926 -0.01928 4.11853 R11 2.07876 -0.00006 0.00000 -0.00083 -0.00083 2.07793 R12 2.12332 -0.00041 0.00000 -0.00002 -0.00002 2.12330 R13 2.12954 -0.00017 0.00000 -0.00102 -0.00102 2.12853 R14 2.88190 -0.00141 0.00000 -0.00513 -0.00519 2.87671 R15 2.12558 -0.00023 0.00000 -0.00099 -0.00099 2.12459 R16 2.12857 -0.00018 0.00000 -0.00087 -0.00087 2.12771 R17 2.06471 0.00003 0.00000 -0.00034 -0.00034 2.06437 R18 2.66192 0.00011 0.00000 0.00293 0.00282 2.66474 R19 2.81359 -0.00046 0.00000 -0.00195 -0.00179 2.81180 R20 2.06559 -0.00005 0.00000 -0.00025 -0.00025 2.06533 R21 2.81254 0.00036 0.00000 0.00107 0.00090 2.81344 R22 2.66468 -0.00097 0.00000 -0.00057 -0.00066 2.66403 R23 2.30749 -0.00153 0.00000 -0.00117 -0.00117 2.30631 R24 2.66438 -0.00034 0.00000 0.00000 0.00012 2.66450 R25 2.30757 -0.00171 0.00000 -0.00084 -0.00084 2.30672 A1 2.06629 -0.00338 0.00000 -0.00536 -0.00554 2.06075 A2 2.10962 0.00237 0.00000 -0.00096 -0.00090 2.10872 A3 2.09708 0.00092 0.00000 0.00446 0.00450 2.10158 A4 2.07549 -0.00007 0.00000 0.00607 0.00589 2.08138 A5 2.10793 0.00037 0.00000 -0.00396 -0.00390 2.10403 A6 1.61544 0.00032 0.00000 0.00754 0.00761 1.62305 A7 2.02672 0.00001 0.00000 -0.00206 -0.00194 2.02478 A8 1.76177 -0.00155 0.00000 -0.01125 -0.01131 1.75046 A9 1.69562 0.00043 0.00000 0.00326 0.00326 1.69889 A10 2.10721 0.00096 0.00000 -0.01031 -0.01086 2.09635 A11 2.09185 -0.00089 0.00000 0.00875 0.00885 2.10070 A12 1.58900 0.00232 0.00000 0.02013 0.02034 1.60933 A13 2.02690 -0.00007 0.00000 -0.00551 -0.00529 2.02161 A14 1.71864 -0.00234 0.00000 0.01428 0.01421 1.73285 A15 1.72389 -0.00003 0.00000 -0.01500 -0.01503 1.70886 A16 2.06757 0.00034 0.00000 -0.00363 -0.00384 2.06373 A17 2.08760 0.00078 0.00000 0.01197 0.01212 2.09972 A18 2.11458 -0.00114 0.00000 -0.00766 -0.00759 2.10699 A19 1.92511 0.00032 0.00000 0.00096 0.00117 1.92628 A20 1.86384 0.00032 0.00000 0.00445 0.00465 1.86849 A21 1.98128 -0.00043 0.00000 -0.00036 -0.00110 1.98019 A22 1.86014 0.00004 0.00000 -0.00123 -0.00133 1.85881 A23 1.92993 -0.00037 0.00000 -0.00821 -0.00802 1.92191 A24 1.89817 0.00018 0.00000 0.00489 0.00513 1.90330 A25 1.97711 0.00271 0.00000 0.00574 0.00482 1.98194 A26 1.93117 -0.00121 0.00000 -0.00877 -0.00847 1.92270 A27 1.88429 -0.00094 0.00000 -0.00666 -0.00639 1.87790 A28 1.92171 -0.00114 0.00000 -0.00306 -0.00286 1.91885 A29 1.90935 -0.00067 0.00000 -0.00343 -0.00306 1.90629 A30 1.83422 0.00113 0.00000 0.01699 0.01685 1.85107 A31 1.58733 -0.00087 0.00000 -0.01820 -0.01811 1.56923 A32 1.86436 0.00046 0.00000 0.00341 0.00323 1.86759 A33 1.75601 -0.00075 0.00000 -0.01786 -0.01767 1.73835 A34 2.18615 0.00116 0.00000 0.01186 0.01187 2.19802 A35 2.09812 -0.00004 0.00000 0.00490 0.00456 2.10267 A36 1.86724 -0.00048 0.00000 0.00099 0.00069 1.86793 A37 1.88491 0.00058 0.00000 -0.00241 -0.00256 1.88235 A38 1.54752 0.00042 0.00000 0.01007 0.01007 1.55759 A39 1.75581 -0.00108 0.00000 -0.00655 -0.00635 1.74947 A40 2.19409 0.00017 0.00000 0.00269 0.00286 2.19695 A41 1.86778 -0.00007 0.00000 -0.00060 -0.00095 1.86683 A42 2.10167 -0.00011 0.00000 -0.00348 -0.00331 2.09836 A43 1.90106 0.00023 0.00000 0.00288 0.00203 1.90309 A44 2.35437 0.00019 0.00000 -0.00105 -0.00077 2.35360 A45 2.02737 -0.00041 0.00000 -0.00117 -0.00089 2.02649 A46 1.90204 0.00065 0.00000 0.00140 0.00096 1.90300 A47 2.35509 -0.00038 0.00000 -0.00186 -0.00188 2.35321 A48 2.02557 -0.00024 0.00000 0.00142 0.00141 2.02697 A49 1.88330 -0.00026 0.00000 0.00120 0.00046 1.88376 D1 -0.61063 0.00058 0.00000 0.00196 0.00211 -0.60851 D2 2.94764 -0.00027 0.00000 0.00228 0.00242 2.95006 D3 1.20433 -0.00103 0.00000 -0.00557 -0.00545 1.19888 D4 2.68374 0.00117 0.00000 0.01547 0.01546 2.69920 D5 -0.04117 0.00031 0.00000 0.01580 0.01576 -0.02541 D6 -1.78448 -0.00045 0.00000 0.00795 0.00789 -1.77659 D7 -0.00720 -0.00021 0.00000 -0.00025 -0.00038 -0.00757 D8 -2.97556 0.00003 0.00000 -0.00380 -0.00407 -2.97962 D9 2.98275 -0.00066 0.00000 -0.01415 -0.01415 2.96861 D10 0.01439 -0.00041 0.00000 -0.01770 -0.01784 -0.00344 D11 2.84248 -0.00121 0.00000 -0.05322 -0.05329 2.78919 D12 -1.42610 -0.00083 0.00000 -0.05172 -0.05168 -1.47777 D13 0.66556 -0.00065 0.00000 -0.04284 -0.04279 0.62277 D14 -0.69680 -0.00031 0.00000 -0.05410 -0.05415 -0.75096 D15 1.31780 0.00007 0.00000 -0.05259 -0.05254 1.26526 D16 -2.87373 0.00025 0.00000 -0.04372 -0.04365 -2.91738 D17 1.11228 -0.00066 0.00000 -0.05719 -0.05719 1.05509 D18 3.12689 -0.00027 0.00000 -0.05569 -0.05558 3.07131 D19 -1.06464 -0.00009 0.00000 -0.04681 -0.04669 -1.11133 D20 -0.99250 -0.00024 0.00000 -0.01352 -0.01357 -1.00607 D21 1.22975 0.00022 0.00000 -0.00723 -0.00711 1.22264 D22 -2.94645 0.00010 0.00000 -0.00927 -0.00900 -2.95545 D23 1.10377 -0.00049 0.00000 -0.00722 -0.00751 1.09626 D24 -2.95716 -0.00002 0.00000 -0.00093 -0.00105 -2.95821 D25 -0.85018 -0.00014 0.00000 -0.00297 -0.00294 -0.85312 D26 -3.11227 -0.00073 0.00000 -0.01123 -0.01140 -3.12367 D27 -0.89002 -0.00027 0.00000 -0.00493 -0.00494 -0.89496 D28 1.21697 -0.00039 0.00000 -0.00698 -0.00683 1.21014 D29 0.54969 -0.00020 0.00000 0.03610 0.03575 0.58545 D30 -2.76792 -0.00024 0.00000 0.04175 0.04150 -2.72642 D31 -2.96255 -0.00022 0.00000 0.01293 0.01260 -2.94995 D32 0.00302 -0.00026 0.00000 0.01858 0.01835 0.02137 D33 -1.20435 0.00100 0.00000 0.00848 0.00843 -1.19592 D34 1.76122 0.00096 0.00000 0.01412 0.01418 1.77540 D35 -0.44297 -0.00125 0.00000 -0.07663 -0.07667 -0.51964 D36 -2.61062 -0.00083 0.00000 -0.07008 -0.06993 -2.68055 D37 1.67418 -0.00102 0.00000 -0.08195 -0.08194 1.59223 D38 3.05611 -0.00105 0.00000 -0.05725 -0.05749 2.99862 D39 0.88846 -0.00063 0.00000 -0.05069 -0.05075 0.83771 D40 -1.10993 -0.00082 0.00000 -0.06257 -0.06276 -1.17269 D41 1.23801 0.00027 0.00000 -0.04626 -0.04645 1.19156 D42 -0.92965 0.00069 0.00000 -0.03971 -0.03970 -0.96935 D43 -2.92804 0.00050 0.00000 -0.05158 -0.05172 -2.97975 D44 -1.14451 0.00078 0.00000 -0.02044 -0.02037 -1.16488 D45 1.07999 0.00180 0.00000 -0.01400 -0.01389 1.06609 D46 3.02670 0.00112 0.00000 -0.01895 -0.01914 3.00756 D47 3.02162 -0.00036 0.00000 -0.01528 -0.01516 3.00646 D48 -1.03707 0.00065 0.00000 -0.00884 -0.00868 -1.04575 D49 0.90965 -0.00002 0.00000 -0.01379 -0.01393 0.89572 D50 0.95749 0.00031 0.00000 -0.00939 -0.00935 0.94814 D51 -3.10119 0.00133 0.00000 -0.00295 -0.00288 -3.10407 D52 -1.15448 0.00065 0.00000 -0.00791 -0.00812 -1.16260 D53 -0.14046 0.00009 0.00000 0.07337 0.07339 -0.06707 D54 2.03233 -0.00039 0.00000 0.06371 0.06360 2.09593 D55 -2.24345 -0.00004 0.00000 0.08049 0.08052 -2.16293 D56 -2.31479 0.00029 0.00000 0.07883 0.07892 -2.23587 D57 -0.14200 -0.00019 0.00000 0.06917 0.06913 -0.07287 D58 1.86541 0.00016 0.00000 0.08594 0.08605 1.95146 D59 1.93156 0.00034 0.00000 0.08209 0.08208 2.01364 D60 -2.17883 -0.00013 0.00000 0.07243 0.07229 -2.10654 D61 -0.17143 0.00021 0.00000 0.08920 0.08921 -0.08222 D62 -0.05513 0.00090 0.00000 0.01970 0.01970 -0.03543 D63 -1.83077 -0.00020 0.00000 0.00702 0.00704 -1.82373 D64 1.82215 -0.00010 0.00000 0.01099 0.01102 1.83317 D65 1.75274 0.00069 0.00000 0.00419 0.00410 1.75683 D66 -0.02290 -0.00041 0.00000 -0.00849 -0.00856 -0.03146 D67 -2.65317 -0.00032 0.00000 -0.00452 -0.00458 -2.65775 D68 -1.92381 0.00175 0.00000 0.03795 0.03792 -1.88588 D69 2.58374 0.00065 0.00000 0.02527 0.02526 2.60900 D70 -0.04653 0.00074 0.00000 0.02924 0.02925 -0.01728 D71 -1.94249 -0.00046 0.00000 0.01625 0.01635 -1.92614 D72 1.16272 0.00035 0.00000 0.05132 0.05142 1.21414 D73 2.64097 0.00104 0.00000 0.04749 0.04744 2.68841 D74 -0.53701 0.00185 0.00000 0.08255 0.08251 -0.45449 D75 0.00200 -0.00042 0.00000 0.01313 0.01306 0.01506 D76 3.10721 0.00040 0.00000 0.04820 0.04813 -3.12784 D77 2.04371 -0.00064 0.00000 -0.06799 -0.06815 1.97555 D78 -1.06593 -0.00075 0.00000 -0.09551 -0.09563 -1.16156 D79 0.07661 -0.00081 0.00000 -0.06247 -0.06245 0.01416 D80 -3.03302 -0.00091 0.00000 -0.08999 -0.08993 -3.12296 D81 -2.58616 -0.00082 0.00000 -0.06086 -0.06086 -2.64702 D82 0.58739 -0.00092 0.00000 -0.08838 -0.08834 0.49905 D83 -0.07516 0.00056 0.00000 0.07048 0.07047 -0.00468 D84 3.04121 0.00065 0.00000 0.09219 0.09216 3.13337 D85 0.04611 -0.00009 0.00000 -0.05230 -0.05224 -0.00613 D86 -3.06682 -0.00073 0.00000 -0.07986 -0.07987 3.13650 Item Value Threshold Converged? Maximum Force 0.019172 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.164329 0.001800 NO RMS Displacement 0.033502 0.001200 NO Predicted change in Energy=-1.373091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813193 -2.255567 0.713035 2 6 0 0.507989 -1.922846 -0.605591 3 6 0 -0.875778 -0.692512 1.376246 4 6 0 0.096667 -1.624840 1.732836 5 1 0 1.693009 -2.870920 0.949504 6 1 0 0.405230 -1.741463 2.781783 7 6 0 -0.902630 -1.610767 -0.969975 8 1 0 -0.938496 -1.023406 -1.927162 9 1 0 -1.415130 -2.592107 -1.177384 10 6 0 -1.662627 -0.874892 0.124675 11 1 0 -2.018113 0.120653 -0.258122 12 1 0 -2.590059 -1.456748 0.387434 13 1 0 -1.334012 -0.045029 2.141532 14 1 0 1.158959 -2.252440 -1.431590 15 6 0 0.620443 0.715420 0.648933 16 1 0 0.990124 0.846589 1.668498 17 6 0 1.307698 0.078946 -0.405113 18 1 0 2.313932 -0.344129 -0.350421 19 6 0 0.818383 0.687528 -1.672691 20 6 0 -0.274388 1.732796 0.033967 21 8 0 -0.131679 1.683455 -1.367919 22 8 0 -1.065056 2.556694 0.465316 23 8 0 1.051360 0.512174 -2.857792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393782 0.000000 3 C 2.394913 2.712233 0.000000 4 C 1.396861 2.392956 1.393571 0.000000 5 H 1.099389 2.172888 3.395031 2.171321 0.000000 6 H 2.170358 3.393783 2.171823 1.099591 2.508245 7 C 2.488440 1.489971 2.519655 2.881662 3.465506 8 H 3.399599 2.155889 3.320531 3.850827 4.314318 9 H 2.941490 2.115004 3.228062 3.419139 3.776496 10 C 2.895187 2.518545 1.489571 2.498743 3.990584 11 H 3.821760 3.267692 2.153444 3.388650 4.917346 12 H 3.510876 3.286525 2.121453 3.009461 4.545380 13 H 3.396699 3.803400 1.102214 2.170179 4.309228 14 H 2.172322 1.102120 3.802298 3.396460 2.517407 15 C 2.977922 2.923512 2.179434 2.631730 3.755340 16 H 3.250782 3.615758 2.436356 2.628758 3.851088 17 C 2.635287 2.164924 2.921635 2.990035 3.268817 18 H 2.652687 2.412237 3.643761 3.300976 2.908612 19 C 3.788605 2.837093 3.751094 4.179179 4.505934 20 C 4.189392 3.792739 2.836459 3.781211 5.089506 21 O 4.554014 3.741086 3.705312 4.540004 5.426073 22 O 5.171753 4.866989 3.379786 4.521220 6.107402 23 O 4.524148 3.361098 4.805435 5.152876 5.133473 6 7 8 9 10 6 H 0.000000 7 C 3.975332 0.000000 8 H 4.949279 1.123604 0.000000 9 H 4.439854 1.126367 1.802823 0.000000 10 C 3.476665 1.522289 2.180930 2.169202 0.000000 11 H 4.310578 2.179186 2.293499 2.927062 1.124284 12 H 3.845221 2.171105 2.876247 2.262333 1.125934 13 H 2.512523 3.509857 4.203323 4.184422 2.205532 14 H 4.310651 2.207936 2.481015 2.608818 3.504418 15 C 3.260619 3.217415 3.477078 4.291704 2.831315 16 H 2.877416 4.072180 4.488343 5.070396 3.519087 17 C 3.779502 2.838969 2.928686 3.891621 3.164382 18 H 3.925097 3.512049 3.677747 4.432062 4.039857 19 C 5.090485 2.955987 2.465497 3.998739 3.439054 20 C 4.481389 3.547112 3.447277 4.633945 2.955584 21 O 5.407251 3.406556 2.879376 4.468107 3.334184 22 O 5.099207 4.410688 4.307793 5.415825 3.499844 23 O 6.107468 3.448015 2.680225 4.306264 4.264363 11 12 13 14 15 11 H 0.000000 12 H 1.797792 0.000000 13 H 2.500756 2.578268 0.000000 14 H 4.135503 4.242300 4.884135 0.000000 15 C 2.852801 3.885102 2.574107 3.664256 0.000000 16 H 3.645316 4.445694 2.533841 4.386688 1.092420 17 C 3.329318 4.263683 3.671430 2.551694 1.410117 18 H 4.357884 5.082468 4.427955 2.478818 2.233665 19 C 3.219948 4.523219 4.440467 2.969434 2.330215 20 C 2.392676 3.957330 2.953861 4.481568 1.487938 21 O 2.689356 4.357266 4.092616 4.142592 2.360185 22 O 2.714033 4.294113 3.106605 5.627812 2.502980 23 O 4.041440 5.260045 5.567200 3.112671 3.538943 16 17 18 19 20 16 H 0.000000 17 C 2.233828 0.000000 18 H 2.691897 1.092928 0.000000 19 C 3.349379 1.488811 2.247084 0.000000 20 C 2.248564 2.330452 3.340775 2.280223 0.000000 21 O 3.343443 2.360773 3.335778 1.409743 1.409994 22 O 2.931870 3.539328 4.527445 3.407667 1.220666 23 O 4.539040 2.503804 2.935005 1.220447 3.407315 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234100 4.438730 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 2.325311 -0.606997 -0.699040 2 6 0 1.418771 -1.328026 0.076157 3 6 0 1.328559 1.380255 0.191423 4 6 0 2.281144 0.787711 -0.635326 5 1 0 2.945609 -1.110223 -1.454454 6 1 0 2.869585 1.394205 -1.338891 7 6 0 1.024536 -0.802201 1.413355 8 1 0 0.055300 -1.263881 1.744896 9 1 0 1.808623 -1.143022 2.146671 10 6 0 0.925017 0.716047 1.462172 11 1 0 -0.118815 1.022999 1.745384 12 1 0 1.596317 1.105502 2.277898 13 1 0 1.139230 2.464628 0.135164 14 1 0 1.292446 -2.412657 -0.073130 15 6 0 -0.311062 0.722869 -1.085064 16 1 0 0.043190 1.385218 -1.878272 17 6 0 -0.276979 -0.686665 -1.107053 18 1 0 0.083227 -1.305835 -1.932505 19 6 0 -1.395026 -1.161636 -0.246278 20 6 0 -1.463911 1.117495 -0.231150 21 8 0 -2.090737 -0.045532 0.261335 22 8 0 -1.954276 2.180339 0.115162 23 8 0 -1.811597 -2.256063 0.097511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201420 0.8787126 0.6740528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3696775513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.008458 0.002098 0.015476 Ang= 2.04 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.18D-01 DF= -1.99D-06 DXR= 7.80D-02 DFR= 6.12D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.38D-04 Max=1.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.07D-05 Max=2.59D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.81D-06 Max=4.88D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.80D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.17D-07 Max=2.30D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.43D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-08 Max=9.26D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.00D-09 Max=1.94D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 7.03D-04 DF= -2.45D-11 DXR= 7.03D-04 DFR= 4.94D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.93D-07 Max=6.01D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-08 Max=5.14D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.04D-09 Max=6.97D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.07D-09 Max=7.63D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=5.64D-11 Max=5.96D-10 NDo= 1 Linear equations converged to 9.311D-11 9.311D-10 after 6 iterations. SCF Done: E(RAM1) = -0.502785986982E-01 a.u. after 5 cycles Convg = 0.2360D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449439 -0.000282982 0.000548680 2 6 -0.000554807 -0.000240097 -0.000588073 3 6 0.000211880 0.000167540 -0.000099410 4 6 -0.000279259 -0.000153626 0.000267155 5 1 0.000122263 0.000088615 0.000061979 6 1 -0.000077662 -0.000014528 0.000046132 7 6 0.000045979 0.000201914 0.000193099 8 1 0.000249555 0.000294794 0.000171158 9 1 -0.000083548 0.000120584 -0.000380861 10 6 -0.000085001 0.000072896 -0.000196176 11 1 -0.000196775 -0.000017084 0.000049990 12 1 0.000225010 -0.000313177 0.000168668 13 1 0.000087804 0.000276866 -0.000121283 14 1 -0.000140121 -0.000116704 -0.000095997 15 6 0.000505842 0.000333308 -0.000501618 16 1 -0.000242902 -0.000024664 0.000040779 17 6 0.000300440 0.000460900 0.000121003 18 1 -0.000095169 -0.000187629 0.000055001 19 6 -0.000545470 -0.000089610 0.000315222 20 6 -0.000358249 -0.000354294 0.000096701 21 8 -0.000229874 -0.000407664 0.000151308 22 8 0.000408798 -0.000114354 -0.000261321 23 8 0.000281826 0.000298995 -0.000042135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588073 RMS 0.000263624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804859 RMS 0.000143737 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 10 14 15 18 20 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 --- -0.06874 0.00000 0.00314 0.00496 0.00938 Eigenvalues --- 0.01129 0.01267 0.01390 0.01910 0.02014 Eigenvalues --- 0.02397 0.02840 0.02867 0.03223 0.03552 Eigenvalues --- 0.03597 0.03884 0.04044 0.04158 0.04453 Eigenvalues --- 0.04585 0.04645 0.04958 0.05022 0.06573 Eigenvalues --- 0.06795 0.07236 0.07494 0.08191 0.08678 Eigenvalues --- 0.09194 0.09684 0.10175 0.10572 0.11520 Eigenvalues --- 0.12538 0.13741 0.15183 0.17335 0.27507 Eigenvalues --- 0.30309 0.32886 0.34831 0.36379 0.36777 Eigenvalues --- 0.39258 0.40108 0.40134 0.40284 0.40588 Eigenvalues --- 0.41007 0.41633 0.41657 0.42793 0.44391 Eigenvalues --- 0.45125 0.45961 0.53089 0.57567 0.64355 Eigenvalues --- 0.76301 0.95979 0.99188 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D1 D13 1 0.57852 0.56812 -0.14176 0.14160 -0.13991 R1 D4 D30 D29 D73 1 -0.13909 0.13036 -0.12502 -0.12186 0.12088 RFO step: Lambda0=1.706071076D-07 Lambda=-6.71903385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07821577 RMS(Int)= 0.00617914 Iteration 2 RMS(Cart)= 0.00592080 RMS(Int)= 0.00087190 Iteration 3 RMS(Cart)= 0.00004797 RMS(Int)= 0.00087055 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 0.00080 0.00000 -0.02060 -0.02009 2.61378 R2 2.63968 0.00029 0.00000 -0.00282 -0.00179 2.63790 R3 2.07754 0.00006 0.00000 0.00137 0.00137 2.07891 R4 2.81564 -0.00012 0.00000 -0.00211 -0.00235 2.81329 R5 2.08271 0.00002 0.00000 0.00061 0.00061 2.08331 R6 4.09111 0.00011 0.00000 0.07259 0.07246 4.16358 R7 2.63347 0.00016 0.00000 0.00868 0.00914 2.64260 R8 2.81488 -0.00002 0.00000 0.00056 0.00028 2.81516 R9 2.08288 0.00004 0.00000 0.00074 0.00074 2.08362 R10 4.11853 -0.00017 0.00000 -0.10070 -0.10079 4.01774 R11 2.07793 0.00002 0.00000 -0.00098 -0.00098 2.07695 R12 2.12330 0.00000 0.00000 0.00213 0.00213 2.12543 R13 2.12853 0.00000 0.00000 -0.00135 -0.00135 2.12717 R14 2.87671 -0.00016 0.00000 0.00508 0.00442 2.88113 R15 2.12459 0.00003 0.00000 -0.00164 -0.00164 2.12294 R16 2.12771 0.00002 0.00000 0.00100 0.00100 2.12870 R17 2.06437 -0.00005 0.00000 0.00257 0.00257 2.06695 R18 2.66474 -0.00035 0.00000 0.00543 0.00507 2.66981 R19 2.81180 -0.00028 0.00000 0.00530 0.00523 2.81702 R20 2.06533 -0.00001 0.00000 -0.00271 -0.00271 2.06262 R21 2.81344 -0.00010 0.00000 -0.00548 -0.00540 2.80805 R22 2.66403 -0.00031 0.00000 -0.00403 -0.00399 2.66003 R23 2.30631 0.00005 0.00000 0.00235 0.00235 2.30866 R24 2.66450 -0.00032 0.00000 -0.01885 -0.01890 2.64560 R25 2.30672 -0.00043 0.00000 -0.00146 -0.00146 2.30526 A1 2.06075 -0.00024 0.00000 0.00914 0.00806 2.06881 A2 2.10872 0.00017 0.00000 -0.00648 -0.00597 2.10274 A3 2.10158 0.00006 0.00000 -0.00328 -0.00270 2.09888 A4 2.08138 0.00009 0.00000 0.02757 0.02548 2.10685 A5 2.10403 0.00002 0.00000 -0.00315 -0.00290 2.10114 A6 1.62305 0.00011 0.00000 -0.01601 -0.01524 1.60781 A7 2.02478 -0.00007 0.00000 -0.00479 -0.00431 2.02047 A8 1.75046 -0.00031 0.00000 -0.04028 -0.04058 1.70988 A9 1.69889 0.00008 0.00000 0.00762 0.00765 1.70654 A10 2.09635 0.00008 0.00000 -0.02512 -0.02799 2.06837 A11 2.10070 -0.00002 0.00000 -0.00760 -0.00746 2.09324 A12 1.60933 0.00024 0.00000 0.03361 0.03451 1.64385 A13 2.02161 -0.00005 0.00000 0.00846 0.00878 2.03039 A14 1.73285 -0.00026 0.00000 0.04004 0.03995 1.77280 A15 1.70886 -0.00003 0.00000 -0.01109 -0.01109 1.69777 A16 2.06373 -0.00002 0.00000 -0.00952 -0.01063 2.05310 A17 2.09972 0.00006 0.00000 0.00099 0.00157 2.10129 A18 2.10699 -0.00005 0.00000 0.00806 0.00862 2.11561 A19 1.92628 -0.00006 0.00000 -0.00932 -0.00773 1.91855 A20 1.86849 0.00001 0.00000 0.01650 0.01805 1.88655 A21 1.98019 0.00005 0.00000 0.00317 -0.00206 1.97813 A22 1.85881 0.00001 0.00000 -0.01273 -0.01345 1.84536 A23 1.92191 -0.00003 0.00000 -0.00219 -0.00071 1.92120 A24 1.90330 0.00002 0.00000 0.00421 0.00568 1.90898 A25 1.98194 0.00009 0.00000 -0.00195 -0.00729 1.97465 A26 1.92270 -0.00010 0.00000 0.00898 0.01076 1.93346 A27 1.87790 -0.00003 0.00000 -0.01425 -0.01283 1.86507 A28 1.91885 0.00000 0.00000 0.00462 0.00622 1.92507 A29 1.90629 -0.00003 0.00000 -0.00297 -0.00156 1.90472 A30 1.85107 0.00008 0.00000 0.00555 0.00479 1.85586 A31 1.56923 -0.00001 0.00000 0.01147 0.01193 1.58116 A32 1.86759 0.00008 0.00000 0.02471 0.02337 1.89096 A33 1.73835 -0.00027 0.00000 -0.00341 -0.00264 1.73570 A34 2.19802 0.00005 0.00000 -0.00191 -0.00209 2.19593 A35 2.10267 0.00001 0.00000 -0.00931 -0.00959 2.09308 A36 1.86793 0.00002 0.00000 -0.00615 -0.00631 1.86162 A37 1.88235 0.00005 0.00000 -0.02453 -0.02592 1.85643 A38 1.55759 0.00009 0.00000 0.00737 0.00805 1.56564 A39 1.74947 -0.00020 0.00000 -0.01388 -0.01349 1.73597 A40 2.19695 -0.00001 0.00000 0.00603 0.00613 2.20308 A41 1.86683 -0.00008 0.00000 -0.00106 -0.00139 1.86544 A42 2.09836 0.00011 0.00000 0.01073 0.01054 2.10890 A43 1.90309 0.00005 0.00000 0.00167 0.00164 1.90472 A44 2.35360 0.00002 0.00000 -0.00019 -0.00020 2.35341 A45 2.02649 -0.00007 0.00000 -0.00144 -0.00145 2.02504 A46 1.90300 0.00007 0.00000 0.00419 0.00391 1.90691 A47 2.35321 0.00011 0.00000 0.00576 0.00583 2.35904 A48 2.02697 -0.00018 0.00000 -0.00993 -0.00984 2.01713 A49 1.88376 -0.00006 0.00000 0.00213 0.00189 1.88565 D1 -0.60851 0.00013 0.00000 0.04004 0.04093 -0.56758 D2 2.95006 0.00002 0.00000 -0.01230 -0.01199 2.93807 D3 1.19888 -0.00015 0.00000 -0.01097 -0.01126 1.18762 D4 2.69920 0.00018 0.00000 0.04455 0.04527 2.74446 D5 -0.02541 0.00007 0.00000 -0.00779 -0.00766 -0.03307 D6 -1.77659 -0.00010 0.00000 -0.00646 -0.00693 -1.78352 D7 -0.00757 -0.00004 0.00000 -0.00088 -0.00078 -0.00836 D8 -2.97962 0.00000 0.00000 0.00143 0.00129 -2.97833 D9 2.96861 -0.00008 0.00000 -0.00570 -0.00543 2.96317 D10 -0.00344 -0.00004 0.00000 -0.00339 -0.00336 -0.00680 D11 2.78919 -0.00018 0.00000 -0.15230 -0.15317 2.63602 D12 -1.47777 -0.00020 0.00000 -0.16300 -0.16316 -1.64093 D13 0.62277 -0.00014 0.00000 -0.14454 -0.14479 0.47798 D14 -0.75096 -0.00005 0.00000 -0.10235 -0.10266 -0.85362 D15 1.26526 -0.00007 0.00000 -0.11305 -0.11266 1.15261 D16 -2.91738 -0.00001 0.00000 -0.09459 -0.09429 -3.01166 D17 1.05509 -0.00015 0.00000 -0.11698 -0.11683 0.93826 D18 3.07131 -0.00016 0.00000 -0.12768 -0.12682 2.94449 D19 -1.11133 -0.00010 0.00000 -0.10922 -0.10845 -1.21978 D20 -1.00607 -0.00007 0.00000 -0.05894 -0.05859 -1.06467 D21 1.22264 -0.00003 0.00000 -0.05522 -0.05484 1.16780 D22 -2.95545 0.00008 0.00000 -0.04406 -0.04377 -2.99922 D23 1.09626 0.00000 0.00000 -0.04115 -0.04179 1.05446 D24 -2.95821 0.00003 0.00000 -0.03743 -0.03804 -2.99625 D25 -0.85312 0.00015 0.00000 -0.02626 -0.02697 -0.88009 D26 -3.12367 -0.00012 0.00000 -0.05387 -0.05388 3.10563 D27 -0.89496 -0.00009 0.00000 -0.05016 -0.05013 -0.94509 D28 1.21014 0.00003 0.00000 -0.03899 -0.03906 1.17107 D29 0.58545 0.00000 0.00000 0.05897 0.05788 0.64333 D30 -2.72642 -0.00003 0.00000 0.05592 0.05505 -2.67137 D31 -2.94995 0.00003 0.00000 -0.01007 -0.01013 -2.96008 D32 0.02137 0.00000 0.00000 -0.01311 -0.01296 0.00841 D33 -1.19592 0.00015 0.00000 -0.00389 -0.00357 -1.19949 D34 1.77540 0.00011 0.00000 -0.00693 -0.00640 1.76900 D35 -0.51964 -0.00014 0.00000 -0.16051 -0.16015 -0.67979 D36 -2.68055 -0.00013 0.00000 -0.17207 -0.17126 -2.85181 D37 1.59223 -0.00015 0.00000 -0.17545 -0.17537 1.41686 D38 2.99862 -0.00017 0.00000 -0.09141 -0.09139 2.90723 D39 0.83771 -0.00016 0.00000 -0.10297 -0.10251 0.73520 D40 -1.17269 -0.00018 0.00000 -0.10634 -0.10661 -1.27931 D41 1.19156 0.00001 0.00000 -0.10260 -0.10326 1.08830 D42 -0.96935 0.00002 0.00000 -0.11416 -0.11438 -1.08372 D43 -2.97975 0.00000 0.00000 -0.11754 -0.11848 -3.09823 D44 -1.16488 -0.00003 0.00000 -0.07128 -0.07161 -1.23649 D45 1.06609 0.00004 0.00000 -0.06309 -0.06304 1.00306 D46 3.00756 -0.00001 0.00000 -0.06371 -0.06391 2.94365 D47 3.00646 -0.00013 0.00000 -0.05850 -0.05819 2.94827 D48 -1.04575 -0.00006 0.00000 -0.05030 -0.04962 -1.09537 D49 0.89572 -0.00011 0.00000 -0.05092 -0.05050 0.84522 D50 0.94814 0.00000 0.00000 -0.07421 -0.07430 0.87384 D51 -3.10407 0.00007 0.00000 -0.06602 -0.06573 3.11339 D52 -1.16260 0.00001 0.00000 -0.06664 -0.06661 -1.22920 D53 -0.06707 0.00013 0.00000 0.19398 0.19375 0.12668 D54 2.09593 0.00006 0.00000 0.20791 0.20734 2.30327 D55 -2.16293 0.00013 0.00000 0.21549 0.21575 -1.94718 D56 -2.23587 0.00019 0.00000 0.20560 0.20595 -2.02991 D57 -0.07287 0.00012 0.00000 0.21953 0.21954 0.14667 D58 1.95146 0.00020 0.00000 0.22711 0.22795 2.17941 D59 2.01364 0.00019 0.00000 0.21977 0.21931 2.23295 D60 -2.10654 0.00012 0.00000 0.23369 0.23289 -1.87365 D61 -0.08222 0.00019 0.00000 0.24127 0.24131 0.15909 D62 -0.03543 0.00007 0.00000 0.06948 0.06944 0.03401 D63 -1.82373 -0.00009 0.00000 0.07665 0.07692 -1.74681 D64 1.83317 -0.00016 0.00000 0.04308 0.04317 1.87634 D65 1.75683 0.00014 0.00000 0.10381 0.10350 1.86033 D66 -0.03146 -0.00001 0.00000 0.11098 0.11098 0.07952 D67 -2.65775 -0.00009 0.00000 0.07741 0.07723 -2.58052 D68 -1.88588 0.00033 0.00000 0.06577 0.06554 -1.82034 D69 2.60900 0.00017 0.00000 0.07294 0.07302 2.68203 D70 -0.01728 0.00009 0.00000 0.03937 0.03927 0.02199 D71 -1.92614 -0.00001 0.00000 -0.06761 -0.06663 -1.99277 D72 1.21414 0.00003 0.00000 -0.04949 -0.04860 1.16554 D73 2.68841 0.00016 0.00000 -0.07697 -0.07691 2.61150 D74 -0.45449 0.00021 0.00000 -0.05885 -0.05889 -0.51338 D75 0.01506 -0.00002 0.00000 -0.04392 -0.04415 -0.02910 D76 -3.12784 0.00002 0.00000 -0.02579 -0.02613 3.12921 D77 1.97555 -0.00018 0.00000 -0.05528 -0.05642 1.91914 D78 -1.16156 -0.00020 0.00000 -0.06687 -0.06770 -1.22926 D79 0.01416 -0.00014 0.00000 -0.02250 -0.02244 -0.00828 D80 -3.12296 -0.00016 0.00000 -0.03410 -0.03372 3.12651 D81 -2.64702 -0.00017 0.00000 -0.05241 -0.05269 -2.69971 D82 0.49905 -0.00019 0.00000 -0.06401 -0.06398 0.43507 D83 -0.00468 0.00012 0.00000 -0.00509 -0.00537 -0.01005 D84 3.13337 0.00014 0.00000 0.00407 0.00353 3.13691 D85 -0.00613 -0.00006 0.00000 0.02963 0.03005 0.02392 D86 3.13650 -0.00010 0.00000 0.01530 0.01595 -3.13074 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.362756 0.001800 NO RMS Displacement 0.080144 0.001200 NO Predicted change in Energy=-6.435486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788971 -2.272093 0.700194 2 6 0 0.471395 -1.939835 -0.604359 3 6 0 -0.836981 -0.660247 1.388073 4 6 0 0.116486 -1.622059 1.736437 5 1 0 1.659145 -2.909054 0.917745 6 1 0 0.446387 -1.746127 2.777464 7 6 0 -0.913369 -1.533537 -0.969958 8 1 0 -0.887557 -0.831444 -1.848261 9 1 0 -1.463433 -2.448540 -1.326735 10 6 0 -1.681493 -0.899604 0.184427 11 1 0 -2.175024 0.051941 -0.151797 12 1 0 -2.511564 -1.592539 0.500242 13 1 0 -1.265700 -0.004339 2.163778 14 1 0 1.105472 -2.284504 -1.437743 15 6 0 0.598439 0.715675 0.635277 16 1 0 0.954428 0.916844 1.649752 17 6 0 1.333928 0.075942 -0.387370 18 1 0 2.327041 -0.365863 -0.287905 19 6 0 0.890678 0.671235 -1.674699 20 6 0 -0.317107 1.681284 -0.036716 21 8 0 -0.098646 1.639343 -1.418921 22 8 0 -1.165138 2.473841 0.338557 23 8 0 1.192666 0.510269 -2.847483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383152 0.000000 3 C 2.390594 2.705361 0.000000 4 C 1.395916 2.388780 1.398405 0.000000 5 H 1.100114 2.160309 3.392489 2.169426 0.000000 6 H 2.170035 3.387459 2.180957 1.099074 2.506338 7 C 2.496564 1.488729 2.515706 2.897070 3.474665 8 H 3.373550 2.150017 3.241254 3.805685 4.295689 9 H 3.035276 2.127010 3.310682 3.544325 3.873017 10 C 2.872791 2.517775 1.489717 2.482620 3.966800 11 H 3.861643 3.342981 2.160734 3.408625 4.961075 12 H 3.375693 3.199813 2.112259 2.904427 4.393442 13 H 3.392116 3.798187 1.102603 2.170270 4.306353 14 H 2.161273 1.102441 3.794280 3.390036 2.498988 15 C 2.994541 2.933356 2.126099 2.628656 3.787287 16 H 3.331419 3.670825 2.401008 2.675012 3.958529 17 C 2.644435 2.203271 2.899485 2.979250 3.274033 18 H 2.641157 2.453763 3.592575 3.250007 2.892663 19 C 3.783337 2.852912 3.760082 4.182633 4.486622 20 C 4.170806 3.749194 2.789814 3.774142 5.088002 21 O 4.536281 3.714697 3.703035 4.543051 5.407195 22 O 5.145213 4.800820 3.321398 4.513649 6.106357 23 O 4.526645 3.399242 4.840404 5.168879 5.107476 6 7 8 9 10 6 H 0.000000 7 C 3.992155 0.000000 8 H 4.900345 1.124730 0.000000 9 H 4.580965 1.125652 1.794052 0.000000 10 C 3.459525 1.524627 2.183300 2.174939 0.000000 11 H 4.322663 2.185154 2.305631 2.852936 1.123414 12 H 3.736148 2.172371 2.955018 2.273579 1.126461 13 H 2.518268 3.504694 4.113825 4.265782 2.211835 14 H 4.300257 2.204199 2.500414 2.576530 3.509494 15 C 3.266887 3.149810 3.281726 4.255945 2.830280 16 H 2.936197 4.044244 4.322675 5.102092 3.520617 17 C 3.758169 2.824920 2.809367 3.883381 3.220466 18 H 3.852074 3.511255 3.603486 4.447966 4.071402 19 C 5.085546 2.934666 2.334584 3.923763 3.541178 20 C 4.499964 3.400226 3.149747 4.475897 2.927701 21 O 5.419236 3.306435 2.628974 4.310677 3.394464 22 O 5.133558 4.223112 3.972925 5.204999 3.416213 23 O 6.106413 3.483910 2.669450 4.257005 4.409196 11 12 13 14 15 11 H 0.000000 12 H 1.800757 0.000000 13 H 2.488358 2.615704 0.000000 14 H 4.227799 4.161436 4.877761 0.000000 15 C 2.958400 3.875333 2.515899 3.681789 0.000000 16 H 3.713100 4.430742 2.458001 4.450176 1.093780 17 C 3.516933 4.284797 3.643194 2.593680 1.412802 18 H 4.523458 5.053514 4.364543 2.548635 2.238315 19 C 3.478690 4.629286 4.454242 2.972990 2.328813 20 C 2.473835 3.977672 2.929732 4.440053 1.490704 21 O 2.904616 4.466589 4.110893 4.104489 2.357716 22 O 2.669442 4.286543 3.079436 5.563520 2.507867 23 O 4.337987 5.417599 5.605455 3.131410 3.539056 16 17 18 19 20 16 H 0.000000 17 C 2.236292 0.000000 18 H 2.698873 1.091493 0.000000 19 C 3.334121 1.485954 2.249868 0.000000 20 C 2.246184 2.329376 3.353419 2.271988 0.000000 21 O 3.323812 2.358091 3.344250 1.407629 1.399991 22 O 2.938713 3.538675 4.544413 3.395434 1.219891 23 O 4.521856 2.502149 2.933573 1.221691 3.398690 21 22 23 21 O 0.000000 22 O 2.218675 0.000000 23 O 2.232282 4.423314 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 2.291052 -0.789795 -0.608110 2 6 0 1.345491 -1.378167 0.212159 3 6 0 1.388468 1.322272 0.054804 4 6 0 2.326018 0.603094 -0.693073 5 1 0 2.889591 -1.402461 -1.298503 6 1 0 2.955842 1.098705 -1.445173 7 6 0 0.898488 -0.704508 1.462234 8 1 0 -0.159818 -1.001640 1.700395 9 1 0 1.523915 -1.095202 2.312699 10 6 0 1.015262 0.814551 1.404690 11 1 0 0.063016 1.292398 1.760985 12 1 0 1.822933 1.149914 2.114700 13 1 0 1.266056 2.405378 -0.111419 14 1 0 1.160108 -2.463665 0.160152 15 6 0 -0.267410 0.681554 -1.114744 16 1 0 0.070661 1.298722 -1.952101 17 6 0 -0.308072 -0.730479 -1.091922 18 1 0 0.054893 -1.398994 -1.874674 19 6 0 -1.459794 -1.115223 -0.235436 20 6 0 -1.380328 1.155361 -0.243470 21 8 0 -2.083598 0.049744 0.249477 22 8 0 -1.801574 2.245711 0.105564 23 8 0 -1.957608 -2.174842 0.113729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263040 0.8830300 0.6774860 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0349916429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999274 0.026357 0.002213 0.027424 Ang= 4.37 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -6.46D-02 DF= -7.33D-07 DXR= 4.84D-02 DFR= 1.07D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.42D-04 Max=1.39D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.70D-05 Max=5.21D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.02D-05 Max=1.72D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-06 Max=3.40D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.99D-07 Max=6.88D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.28D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.83D-08 Max=4.00D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.07D-09 Max=7.20D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=7.01D-10 Max=7.46D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 3.35D-04 DF= -5.09D-12 DXR= 3.34D-04 DFR= 1.12D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.93D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.55D-08 Max=7.19D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.28D-08 Max=2.03D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.75D-09 Max=3.68D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.40D-10 Max=7.47D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=3.53D-11 Max=3.67D-10 NDo= 1 Linear equations converged to 4.527D-11 4.527D-10 after 6 iterations. SCF Done: E(RAM1) = -0.496006593031E-01 a.u. after 5 cycles Convg = 0.1313D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003166672 -0.003735489 0.010040208 2 6 -0.001012999 0.004962948 -0.011233253 3 6 0.000306180 -0.001038298 0.002881714 4 6 0.000808901 0.001002978 -0.000005546 5 1 -0.000067850 -0.000476689 0.000519998 6 1 -0.000234154 0.000487047 0.000094388 7 6 -0.001949552 0.000781726 0.000335037 8 1 -0.001028530 -0.000443666 -0.000082741 9 1 0.000202312 -0.000397656 0.001007057 10 6 0.000120017 -0.000804803 -0.002042575 11 1 0.001082827 0.000223447 -0.000147000 12 1 -0.000251327 0.000057630 -0.000416960 13 1 -0.000834008 0.000142413 -0.000465859 14 1 -0.000014469 0.000139120 -0.000433261 15 6 -0.000708471 -0.001472280 0.000273073 16 1 0.000200509 -0.000424421 -0.000152679 17 6 -0.001667609 -0.000871161 0.001178314 18 1 -0.000061689 0.000071895 -0.000118455 19 6 0.004640039 -0.002064197 -0.003480111 20 6 0.000950891 0.002517638 0.005243169 21 8 -0.000986990 -0.000393002 -0.007776184 22 8 -0.002285884 0.001498817 0.003178740 23 8 -0.000374817 0.000236004 0.001602924 ------------------------------------------------------------------- Cartesian Forces: Max 0.011233253 RMS 0.002597495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010614448 RMS 0.001288422 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 17 21 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 --- -0.06944 0.00188 0.00340 0.00746 0.00916 Eigenvalues --- 0.01081 0.01202 0.01378 0.01901 0.01970 Eigenvalues --- 0.02541 0.02782 0.02868 0.03228 0.03563 Eigenvalues --- 0.03603 0.03921 0.04044 0.04138 0.04485 Eigenvalues --- 0.04588 0.04629 0.04960 0.05026 0.06623 Eigenvalues --- 0.06801 0.07252 0.07586 0.08206 0.08689 Eigenvalues --- 0.09194 0.09711 0.10178 0.10709 0.11585 Eigenvalues --- 0.12622 0.13860 0.15255 0.17528 0.27679 Eigenvalues --- 0.30536 0.33152 0.35431 0.36699 0.37012 Eigenvalues --- 0.39518 0.40110 0.40139 0.40317 0.40609 Eigenvalues --- 0.41052 0.41700 0.41743 0.43188 0.44787 Eigenvalues --- 0.45245 0.46202 0.53590 0.57717 0.64601 Eigenvalues --- 0.76621 0.96233 0.99281 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D29 1 -0.58900 -0.55604 0.13616 0.13524 0.13389 D30 D1 D13 D35 D4 1 0.13387 -0.13306 0.13238 -0.12686 -0.12514 RFO step: Lambda0=7.411197852D-05 Lambda=-1.41135036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02854240 RMS(Int)= 0.00059296 Iteration 2 RMS(Cart)= 0.00068383 RMS(Int)= 0.00015735 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 0.01061 0.00000 0.02078 0.02089 2.63467 R2 2.63790 -0.00042 0.00000 0.00136 0.00158 2.63947 R3 2.07891 0.00033 0.00000 -0.00099 -0.00099 2.07793 R4 2.81329 0.00129 0.00000 0.00178 0.00172 2.81501 R5 2.08331 0.00028 0.00000 -0.00024 -0.00024 2.08307 R6 4.16358 -0.00095 0.00000 -0.04710 -0.04715 4.11642 R7 2.64260 0.00008 0.00000 -0.00685 -0.00676 2.63584 R8 2.81516 0.00196 0.00000 0.00033 0.00029 2.81545 R9 2.08362 0.00008 0.00000 -0.00061 -0.00061 2.08301 R10 4.01774 0.00044 0.00000 0.07158 0.07158 4.08932 R11 2.07695 -0.00004 0.00000 0.00062 0.00062 2.07756 R12 2.12543 -0.00024 0.00000 -0.00099 -0.00099 2.12445 R13 2.12717 -0.00009 0.00000 0.00075 0.00075 2.12793 R14 2.88113 -0.00081 0.00000 -0.00504 -0.00516 2.87597 R15 2.12294 -0.00024 0.00000 0.00069 0.00069 2.12363 R16 2.12870 0.00003 0.00000 -0.00023 -0.00023 2.12848 R17 2.06695 -0.00015 0.00000 -0.00155 -0.00155 2.06540 R18 2.66981 0.00166 0.00000 -0.00420 -0.00427 2.66554 R19 2.81702 0.00119 0.00000 -0.00426 -0.00427 2.81275 R20 2.06262 -0.00010 0.00000 0.00164 0.00164 2.06427 R21 2.80805 0.00084 0.00000 0.00257 0.00259 2.81064 R22 2.66003 0.00257 0.00000 0.00459 0.00459 2.66462 R23 2.30866 -0.00166 0.00000 -0.00201 -0.00201 2.30665 R24 2.64560 0.00796 0.00000 0.01867 0.01864 2.66424 R25 2.30526 0.00354 0.00000 0.00173 0.00173 2.30699 A1 2.06881 -0.00164 0.00000 -0.00569 -0.00583 2.06298 A2 2.10274 0.00127 0.00000 0.00412 0.00418 2.10692 A3 2.09888 0.00035 0.00000 0.00169 0.00178 2.10066 A4 2.10685 -0.00069 0.00000 -0.01204 -0.01249 2.09436 A5 2.10114 0.00011 0.00000 0.00054 0.00053 2.10167 A6 1.60781 -0.00049 0.00000 0.00574 0.00596 1.61377 A7 2.02047 0.00053 0.00000 0.00127 0.00123 2.02171 A8 1.70988 0.00057 0.00000 0.02408 0.02407 1.73395 A9 1.70654 0.00006 0.00000 -0.00085 -0.00091 1.70563 A10 2.06837 0.00062 0.00000 0.01586 0.01505 2.08342 A11 2.09324 -0.00054 0.00000 0.00980 0.00975 2.10299 A12 1.64385 0.00023 0.00000 -0.02085 -0.02055 1.62329 A13 2.03039 -0.00003 0.00000 -0.00719 -0.00733 2.02306 A14 1.77280 -0.00071 0.00000 -0.02346 -0.02331 1.74949 A15 1.69777 0.00034 0.00000 0.00377 0.00366 1.70143 A16 2.05310 0.00084 0.00000 0.00709 0.00693 2.06003 A17 2.10129 0.00012 0.00000 0.00012 0.00020 2.10150 A18 2.11561 -0.00091 0.00000 -0.00687 -0.00679 2.10882 A19 1.91855 0.00037 0.00000 0.00424 0.00450 1.92305 A20 1.88655 0.00017 0.00000 -0.01027 -0.01002 1.87652 A21 1.97813 -0.00027 0.00000 0.00426 0.00341 1.98154 A22 1.84536 0.00003 0.00000 0.00742 0.00731 1.85266 A23 1.92120 -0.00019 0.00000 -0.00218 -0.00194 1.91926 A24 1.90898 -0.00008 0.00000 -0.00342 -0.00319 1.90579 A25 1.97465 0.00119 0.00000 0.00678 0.00595 1.98060 A26 1.93346 -0.00010 0.00000 -0.00791 -0.00764 1.92582 A27 1.86507 -0.00048 0.00000 0.00446 0.00468 1.86976 A28 1.92507 -0.00086 0.00000 -0.00448 -0.00419 1.92088 A29 1.90472 -0.00018 0.00000 -0.00044 -0.00028 1.90444 A30 1.85586 0.00040 0.00000 0.00172 0.00161 1.85747 A31 1.58116 -0.00038 0.00000 -0.01880 -0.01880 1.56236 A32 1.89096 0.00014 0.00000 -0.01025 -0.01040 1.88056 A33 1.73570 0.00040 0.00000 0.00693 0.00711 1.74281 A34 2.19593 0.00010 0.00000 0.00185 0.00160 2.19754 A35 2.09308 -0.00058 0.00000 0.00641 0.00635 2.09943 A36 1.86162 0.00039 0.00000 0.00510 0.00503 1.86665 A37 1.85643 0.00017 0.00000 0.01292 0.01279 1.86922 A38 1.56564 0.00022 0.00000 -0.00160 -0.00151 1.56413 A39 1.73597 -0.00071 0.00000 0.00134 0.00131 1.73728 A40 2.20308 -0.00021 0.00000 -0.00303 -0.00305 2.20003 A41 1.86544 0.00140 0.00000 0.00288 0.00284 1.86828 A42 2.10890 -0.00114 0.00000 -0.00614 -0.00615 2.10275 A43 1.90472 0.00008 0.00000 -0.00186 -0.00192 1.90280 A44 2.35341 -0.00005 0.00000 0.00085 0.00088 2.35429 A45 2.02504 -0.00003 0.00000 0.00102 0.00105 2.02609 A46 1.90691 -0.00092 0.00000 -0.00376 -0.00390 1.90301 A47 2.35904 -0.00210 0.00000 -0.00654 -0.00650 2.35254 A48 2.01713 0.00303 0.00000 0.01045 0.01049 2.02762 A49 1.88565 -0.00094 0.00000 -0.00156 -0.00172 1.88393 D1 -0.56758 -0.00024 0.00000 -0.02306 -0.02287 -0.59046 D2 2.93807 -0.00019 0.00000 0.00945 0.00952 2.94760 D3 1.18762 0.00002 0.00000 0.00691 0.00691 1.19453 D4 2.74446 -0.00015 0.00000 -0.02401 -0.02387 2.72059 D5 -0.03307 -0.00010 0.00000 0.00850 0.00853 -0.02454 D6 -1.78352 0.00011 0.00000 0.00595 0.00591 -1.77761 D7 -0.00836 0.00035 0.00000 0.01277 0.01281 0.00446 D8 -2.97833 0.00016 0.00000 0.01123 0.01121 -2.96712 D9 2.96317 0.00036 0.00000 0.01396 0.01405 2.97722 D10 -0.00680 0.00016 0.00000 0.01242 0.01245 0.00565 D11 2.63602 -0.00009 0.00000 0.06224 0.06209 2.69811 D12 -1.64093 0.00024 0.00000 0.06762 0.06758 -1.57335 D13 0.47798 0.00008 0.00000 0.05880 0.05870 0.53668 D14 -0.85362 -0.00021 0.00000 0.03118 0.03115 -0.82247 D15 1.15261 0.00012 0.00000 0.03656 0.03664 1.18925 D16 -3.01166 -0.00004 0.00000 0.02774 0.02776 -2.98390 D17 0.93826 0.00029 0.00000 0.04320 0.04323 0.98149 D18 2.94449 0.00062 0.00000 0.04859 0.04872 2.99321 D19 -1.21978 0.00046 0.00000 0.03976 0.03984 -1.17994 D20 -1.06467 0.00010 0.00000 0.01111 0.01115 -1.05352 D21 1.16780 -0.00001 0.00000 0.01017 0.01022 1.17802 D22 -2.99922 -0.00119 0.00000 0.00374 0.00379 -2.99543 D23 1.05446 -0.00062 0.00000 0.00303 0.00294 1.05741 D24 -2.99625 -0.00073 0.00000 0.00209 0.00201 -2.99424 D25 -0.88009 -0.00191 0.00000 -0.00434 -0.00441 -0.88450 D26 3.10563 0.00007 0.00000 0.00962 0.00963 3.11526 D27 -0.94509 -0.00004 0.00000 0.00868 0.00870 -0.93639 D28 1.17107 -0.00122 0.00000 0.00225 0.00227 1.17335 D29 0.64333 -0.00051 0.00000 -0.03492 -0.03517 0.60816 D30 -2.67137 -0.00020 0.00000 -0.03263 -0.03282 -2.70420 D31 -2.96008 -0.00039 0.00000 0.00719 0.00730 -2.95278 D32 0.00841 -0.00009 0.00000 0.00948 0.00965 0.01805 D33 -1.19949 0.00004 0.00000 0.00088 0.00086 -1.19863 D34 1.76900 0.00034 0.00000 0.00318 0.00320 1.77220 D35 -0.67979 -0.00031 0.00000 0.06927 0.06935 -0.61044 D36 -2.85181 0.00001 0.00000 0.07626 0.07637 -2.77545 D37 1.41686 -0.00014 0.00000 0.07577 0.07578 1.49264 D38 2.90723 -0.00028 0.00000 0.02449 0.02463 2.93185 D39 0.73520 0.00004 0.00000 0.03147 0.03164 0.76685 D40 -1.27931 -0.00010 0.00000 0.03099 0.03106 -1.24825 D41 1.08830 -0.00026 0.00000 0.03572 0.03562 1.12392 D42 -1.08372 0.00006 0.00000 0.04270 0.04264 -1.04108 D43 -3.09823 -0.00009 0.00000 0.04222 0.04205 -3.05618 D44 -1.23649 0.00098 0.00000 0.02447 0.02440 -1.21209 D45 1.00306 0.00097 0.00000 0.01556 0.01568 1.01873 D46 2.94365 0.00161 0.00000 0.02092 0.02093 2.96458 D47 2.94827 0.00042 0.00000 0.01858 0.01850 2.96677 D48 -1.09537 0.00041 0.00000 0.00967 0.00978 -1.08559 D49 0.84522 0.00105 0.00000 0.01503 0.01503 0.86025 D50 0.87384 0.00053 0.00000 0.03107 0.03101 0.90485 D51 3.11339 0.00051 0.00000 0.02216 0.02228 3.13567 D52 -1.22920 0.00116 0.00000 0.02752 0.02754 -1.20167 D53 0.12668 -0.00051 0.00000 -0.07898 -0.07899 0.04769 D54 2.30327 -0.00043 0.00000 -0.08784 -0.08789 2.21537 D55 -1.94718 -0.00054 0.00000 -0.08857 -0.08850 -2.03568 D56 -2.02991 -0.00065 0.00000 -0.08595 -0.08589 -2.11581 D57 0.14667 -0.00057 0.00000 -0.09480 -0.09479 0.05188 D58 2.17941 -0.00068 0.00000 -0.09554 -0.09540 2.08401 D59 2.23295 -0.00053 0.00000 -0.09169 -0.09177 2.14119 D60 -1.87365 -0.00045 0.00000 -0.10054 -0.10067 -1.97431 D61 0.15909 -0.00056 0.00000 -0.10128 -0.10127 0.05782 D62 0.03401 0.00067 0.00000 -0.01327 -0.01325 0.02076 D63 -1.74681 0.00034 0.00000 -0.02026 -0.02023 -1.76704 D64 1.87634 0.00049 0.00000 -0.00553 -0.00551 1.87082 D65 1.86033 0.00033 0.00000 -0.04607 -0.04611 1.81423 D66 0.07952 0.00000 0.00000 -0.05306 -0.05308 0.02643 D67 -2.58052 0.00015 0.00000 -0.03833 -0.03837 -2.61889 D68 -1.82034 -0.00001 0.00000 -0.01912 -0.01917 -1.83951 D69 2.68203 -0.00034 0.00000 -0.02611 -0.02614 2.65588 D70 0.02199 -0.00019 0.00000 -0.01138 -0.01143 0.01056 D71 -1.99277 0.00016 0.00000 0.03290 0.03295 -1.95981 D72 1.16554 -0.00047 0.00000 0.02024 0.02033 1.18587 D73 2.61150 0.00050 0.00000 0.04941 0.04939 2.66089 D74 -0.51338 -0.00013 0.00000 0.03675 0.03676 -0.47662 D75 -0.02910 0.00058 0.00000 0.02603 0.02600 -0.00310 D76 3.12921 -0.00005 0.00000 0.01336 0.01337 -3.14060 D77 1.91914 0.00012 0.00000 0.00897 0.00879 1.92792 D78 -1.22926 0.00033 0.00000 0.01209 0.01199 -1.21727 D79 -0.00828 -0.00020 0.00000 -0.00640 -0.00646 -0.01474 D80 3.12651 0.00002 0.00000 -0.00328 -0.00326 3.12325 D81 -2.69971 -0.00031 0.00000 0.00653 0.00643 -2.69328 D82 0.43507 -0.00010 0.00000 0.00964 0.00964 0.44471 D83 -0.01005 0.00057 0.00000 0.02284 0.02281 0.01276 D84 3.13691 0.00040 0.00000 0.02038 0.02028 -3.12599 D85 0.02392 -0.00071 0.00000 -0.03013 -0.03007 -0.00615 D86 -3.13074 -0.00026 0.00000 -0.02038 -0.02024 3.13221 Item Value Threshold Converged? Maximum Force 0.010614 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.117659 0.001800 NO RMS Displacement 0.028503 0.001200 NO Predicted change in Energy=-7.798380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801530 -2.263562 0.704031 2 6 0 0.484453 -1.922013 -0.609978 3 6 0 -0.858269 -0.683086 1.393064 4 6 0 0.112392 -1.623903 1.736908 5 1 0 1.675385 -2.893203 0.925470 6 1 0 0.440293 -1.739679 2.779863 7 6 0 -0.914967 -1.557944 -0.967891 8 1 0 -0.923076 -0.893706 -1.874846 9 1 0 -1.445222 -2.504797 -1.268370 10 6 0 -1.680036 -0.895101 0.168539 11 1 0 -2.120570 0.078331 -0.179649 12 1 0 -2.547829 -1.550953 0.460836 13 1 0 -1.299778 -0.028313 2.162067 14 1 0 1.120894 -2.260857 -1.443780 15 6 0 0.605794 0.718991 0.635767 16 1 0 0.958787 0.887404 1.656354 17 6 0 1.325294 0.075719 -0.392900 18 1 0 2.322321 -0.361569 -0.303614 19 6 0 0.875989 0.673301 -1.678652 20 6 0 -0.298846 1.703846 -0.017798 21 8 0 -0.111549 1.644346 -1.413888 22 8 0 -1.122481 2.511863 0.381075 23 8 0 1.168514 0.511478 -2.852608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.393241 2.711092 0.000000 4 C 1.396749 2.394821 1.394829 0.000000 5 H 1.099592 2.172355 3.394504 2.170829 0.000000 6 H 2.171180 3.395028 2.173905 1.099400 2.508952 7 C 2.497916 1.489639 2.518471 2.894089 3.475292 8 H 3.391369 2.153705 3.275332 3.827551 4.311816 9 H 2.999410 2.120558 3.278166 3.497689 3.834316 10 C 2.884027 2.519058 1.489871 2.490730 3.977965 11 H 3.847600 3.312507 2.155594 3.399546 4.945763 12 H 3.432953 3.237138 2.115859 2.951349 4.455677 13 H 3.396720 3.801817 1.102281 2.172762 4.311422 14 H 2.171427 1.102315 3.801859 3.396993 2.514094 15 C 2.989748 2.922586 2.163977 2.635358 3.778346 16 H 3.295487 3.640615 2.416082 2.651328 3.916719 17 C 2.636251 2.178318 2.921197 2.982604 3.267286 18 H 2.635476 2.430351 3.619149 3.262055 2.887620 19 C 3.782576 2.833905 3.779269 4.186439 4.487809 20 C 4.179975 3.756473 2.828591 3.784445 5.091188 21 O 4.537735 3.704107 3.722031 4.545230 5.408796 22 O 5.158566 4.819096 3.361790 4.524131 6.110577 23 O 4.526059 3.379232 4.853922 5.170967 5.111031 6 7 8 9 10 6 H 0.000000 7 C 3.989414 0.000000 8 H 4.923491 1.124209 0.000000 9 H 4.530868 1.126050 1.798906 0.000000 10 C 3.468159 1.521895 2.179086 2.170476 0.000000 11 H 4.315309 2.179954 2.291843 2.883393 1.123776 12 H 3.787134 2.169689 2.920138 2.261794 1.126341 13 H 2.517597 3.504923 4.145778 4.233441 2.206824 14 H 4.309757 2.205739 2.496544 2.583646 3.508572 15 C 3.266435 3.173148 3.352822 4.269100 2.837008 16 H 2.903907 4.046893 4.379856 5.083335 3.514869 17 C 3.761026 2.831649 2.862013 3.886035 3.207758 18 H 3.866400 3.514628 3.644796 4.440559 4.065274 19 C 5.088286 2.948077 2.393875 3.956850 3.522111 20 C 4.497899 3.452760 3.253547 4.537707 2.949056 21 O 5.416983 3.331524 2.704213 4.360647 3.378316 22 O 5.125628 4.292563 4.089847 5.290719 3.458821 23 O 6.109235 3.489349 2.702833 4.294105 4.384065 11 12 13 14 15 11 H 0.000000 12 H 1.802038 0.000000 13 H 2.483687 2.601971 0.000000 14 H 4.192483 4.194169 4.883241 0.000000 15 C 2.916917 3.889549 2.553284 3.670060 0.000000 16 H 3.675315 4.435224 2.489056 4.421387 1.092961 17 C 3.452456 4.286724 3.664652 2.570159 1.410544 18 H 4.466336 5.071231 4.394343 2.520060 2.235288 19 C 3.402993 4.609474 4.469602 2.953714 2.330585 20 C 2.446869 3.985064 2.958724 4.446117 1.488442 21 O 2.830532 4.433959 4.122757 4.095171 2.360498 22 O 2.689362 4.306328 3.107388 5.580474 2.503237 23 O 4.260328 5.389224 5.615230 3.110130 3.539559 16 17 18 19 20 16 H 0.000000 17 C 2.234413 0.000000 18 H 2.694557 1.092363 0.000000 19 C 3.342897 1.487325 2.248012 0.000000 20 C 2.247444 2.330092 3.349350 2.280504 0.000000 21 O 3.338408 2.359561 3.343670 1.410057 1.409855 22 O 2.932044 3.539130 4.537849 3.408324 1.220805 23 O 4.529465 2.502925 2.931015 1.220628 3.407498 21 22 23 21 O 0.000000 22 O 2.235277 0.000000 23 O 2.234249 4.439247 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 2.293294 -0.752935 -0.645074 2 6 0 1.345963 -1.371528 0.169616 3 6 0 1.397495 1.338135 0.098278 4 6 0 2.318980 0.643013 -0.684804 5 1 0 2.891616 -1.340262 -1.356525 6 1 0 2.933231 1.167245 -1.430831 7 6 0 0.937493 -0.734637 1.452794 8 1 0 -0.096190 -1.070119 1.740537 9 1 0 1.626506 -1.118874 2.256294 10 6 0 1.001223 0.785650 1.423964 11 1 0 0.016675 1.218926 1.749251 12 1 0 1.766512 1.137007 2.171979 13 1 0 1.259377 2.423960 -0.031840 14 1 0 1.168313 -2.456807 0.094068 15 6 0 -0.282246 0.694183 -1.104465 16 1 0 0.075737 1.322319 -1.924135 17 6 0 -0.304563 -0.716128 -1.091845 18 1 0 0.053626 -1.371913 -1.888653 19 6 0 -1.448302 -1.126377 -0.234119 20 6 0 -1.404552 1.153695 -0.241484 21 8 0 -2.082109 0.028005 0.269817 22 8 0 -1.840147 2.243284 0.095295 23 8 0 -1.930760 -2.195027 0.105225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199332 0.8798696 0.6746829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4628495134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007026 -0.001607 -0.005131 Ang= -1.01 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-04 Max=1.45D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.55D-05 Max=8.14D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.55D-05 Max=2.16D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.32D-06 Max=6.97D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.31D-07 Max=9.88D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-07 Max=3.11D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.37D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-09 Max=1.51D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Minimum is close to point 2 DX= 2.32D-05 DF= -7.51D-14 DXR= 2.32D-05 DFR= 5.37D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-07 Max=2.23D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.09D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-08 Max=2.02D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.01D-09 Max=5.36D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-09 Max=1.18D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.27D-10 Max=2.60D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=6.16D-11 Max=7.65D-10 NDo= 1 Linear equations converged to 9.274D-11 9.274D-10 after 6 iterations. SCF Done: E(RAM1) = -0.503575010803E-01 a.u. after 4 cycles Convg = 0.1786D-07 23 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105003 -0.000132517 -0.000381893 2 6 0.000171756 0.000253686 0.000240564 3 6 -0.000242176 -0.000407015 0.000307197 4 6 0.000216640 0.000346208 -0.000143299 5 1 -0.000031913 -0.000012564 -0.000028702 6 1 -0.000047177 -0.000028013 0.000022379 7 6 0.000015009 -0.000124101 -0.000114464 8 1 -0.000110230 -0.000169060 -0.000139943 9 1 0.000097854 -0.000111462 0.000216986 10 6 0.000041365 0.000107194 0.000007616 11 1 0.000251541 0.000129760 0.000028942 12 1 -0.000156452 0.000187129 -0.000106756 13 1 -0.000011086 -0.000000670 -0.000052589 14 1 0.000001363 0.000140261 0.000019828 15 6 0.000388919 -0.000258618 -0.000183130 16 1 -0.000049278 -0.000148524 -0.000060214 17 6 -0.000219228 -0.000083743 0.000584968 18 1 0.000028058 0.000091477 0.000002271 19 6 -0.000145216 0.000198666 -0.000070374 20 6 -0.000101264 0.000490385 -0.000249121 21 8 -0.000385754 -0.000085036 0.000316729 22 8 0.000469533 -0.000424714 -0.000448686 23 8 -0.000077261 0.000041272 0.000231691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584968 RMS 0.000214282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744483 RMS 0.000119239 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 15 17 18 21 22 24 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 --- -0.06954 0.00167 0.00428 0.00759 0.00920 Eigenvalues --- 0.01041 0.01200 0.01370 0.01903 0.01958 Eigenvalues --- 0.02561 0.02775 0.02863 0.03223 0.03566 Eigenvalues --- 0.03603 0.03930 0.04052 0.04129 0.04499 Eigenvalues --- 0.04586 0.04625 0.04956 0.05016 0.06650 Eigenvalues --- 0.06802 0.07251 0.07577 0.08207 0.08699 Eigenvalues --- 0.09183 0.09709 0.10191 0.10730 0.11550 Eigenvalues --- 0.12602 0.13821 0.15268 0.17495 0.27611 Eigenvalues --- 0.30501 0.33092 0.35402 0.36610 0.36956 Eigenvalues --- 0.39599 0.40110 0.40139 0.40309 0.40597 Eigenvalues --- 0.41069 0.41706 0.41764 0.43223 0.44916 Eigenvalues --- 0.45239 0.46131 0.53489 0.57684 0.64610 Eigenvalues --- 0.76596 0.96263 0.99411 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D30 1 -0.58327 -0.55956 0.13781 0.13709 0.13528 D1 D29 D13 D35 D4 1 -0.13464 0.13460 0.13303 -0.12822 -0.12763 RFO step: Lambda0=4.092630973D-08 Lambda=-1.42385994D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406131 RMS(Int)= 0.00031570 Iteration 2 RMS(Cart)= 0.00038487 RMS(Int)= 0.00006973 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00032 0.00000 -0.00096 -0.00093 2.63374 R2 2.63947 0.00009 0.00000 0.00004 0.00011 2.63959 R3 2.07793 -0.00002 0.00000 -0.00023 -0.00023 2.07770 R4 2.81501 -0.00007 0.00000 0.00040 0.00038 2.81539 R5 2.08307 -0.00006 0.00000 -0.00023 -0.00023 2.08284 R6 4.11642 -0.00016 0.00000 -0.01680 -0.01681 4.09962 R7 2.63584 -0.00010 0.00000 -0.00088 -0.00085 2.63499 R8 2.81545 -0.00003 0.00000 0.00018 0.00017 2.81562 R9 2.08301 -0.00003 0.00000 -0.00023 -0.00023 2.08278 R10 4.08932 -0.00003 0.00000 0.01083 0.01082 4.10014 R11 2.07756 0.00001 0.00000 0.00019 0.00019 2.07775 R12 2.12445 0.00001 0.00000 -0.00053 -0.00053 2.12392 R13 2.12793 -0.00001 0.00000 0.00012 0.00012 2.12805 R14 2.87597 0.00007 0.00000 0.00101 0.00098 2.87695 R15 2.12363 0.00000 0.00000 0.00042 0.00042 2.12405 R16 2.12848 -0.00002 0.00000 -0.00049 -0.00049 2.12799 R17 2.06540 -0.00010 0.00000 -0.00089 -0.00089 2.06450 R18 2.66554 -0.00059 0.00000 -0.00123 -0.00126 2.66428 R19 2.81275 0.00020 0.00000 -0.00039 -0.00039 2.81236 R20 2.06427 -0.00001 0.00000 0.00040 0.00040 2.06467 R21 2.81064 0.00011 0.00000 0.00225 0.00225 2.81289 R22 2.66462 -0.00016 0.00000 -0.00111 -0.00111 2.66351 R23 2.30665 -0.00025 0.00000 -0.00038 -0.00038 2.30627 R24 2.66424 -0.00055 0.00000 -0.00104 -0.00105 2.66319 R25 2.30699 -0.00074 0.00000 -0.00165 -0.00165 2.30534 A1 2.06298 0.00001 0.00000 -0.00124 -0.00133 2.06165 A2 2.10692 -0.00003 0.00000 0.00055 0.00060 2.10752 A3 2.10066 0.00001 0.00000 0.00065 0.00070 2.10136 A4 2.09436 0.00006 0.00000 -0.00569 -0.00585 2.08851 A5 2.10167 -0.00001 0.00000 0.00108 0.00111 2.10278 A6 1.61377 -0.00002 0.00000 0.00533 0.00537 1.61914 A7 2.02171 -0.00006 0.00000 0.00052 0.00059 2.02230 A8 1.73395 -0.00001 0.00000 0.00861 0.00857 1.74252 A9 1.70563 0.00003 0.00000 -0.00335 -0.00333 1.70230 A10 2.08342 0.00003 0.00000 0.00601 0.00585 2.08927 A11 2.10299 0.00005 0.00000 0.00075 0.00077 2.10376 A12 1.62329 -0.00007 0.00000 -0.00599 -0.00595 1.61734 A13 2.02306 -0.00004 0.00000 -0.00151 -0.00146 2.02160 A14 1.74949 -0.00008 0.00000 -0.00798 -0.00802 1.74147 A15 1.70143 0.00004 0.00000 0.00114 0.00116 1.70259 A16 2.06003 -0.00002 0.00000 0.00184 0.00175 2.06178 A17 2.10150 0.00003 0.00000 -0.00011 -0.00006 2.10144 A18 2.10882 -0.00001 0.00000 -0.00126 -0.00122 2.10760 A19 1.92305 -0.00003 0.00000 0.00101 0.00114 1.92419 A20 1.87652 -0.00001 0.00000 -0.00386 -0.00375 1.87278 A21 1.98154 -0.00003 0.00000 -0.00059 -0.00101 1.98054 A22 1.85266 0.00000 0.00000 0.00275 0.00269 1.85535 A23 1.91926 0.00003 0.00000 0.00148 0.00160 1.92086 A24 1.90579 0.00004 0.00000 -0.00070 -0.00058 1.90521 A25 1.98060 -0.00002 0.00000 0.00161 0.00120 1.98180 A26 1.92582 -0.00004 0.00000 -0.00257 -0.00244 1.92338 A27 1.86976 0.00002 0.00000 0.00367 0.00379 1.87355 A28 1.92088 0.00003 0.00000 -0.00061 -0.00050 1.92038 A29 1.90444 0.00001 0.00000 0.00027 0.00038 1.90482 A30 1.85747 0.00000 0.00000 -0.00249 -0.00254 1.85493 A31 1.56236 0.00000 0.00000 0.00470 0.00477 1.56713 A32 1.88056 0.00005 0.00000 -0.00589 -0.00604 1.87453 A33 1.74281 -0.00003 0.00000 -0.00673 -0.00668 1.73614 A34 2.19754 -0.00003 0.00000 0.00049 0.00052 2.19805 A35 2.09943 0.00009 0.00000 0.00246 0.00244 2.10188 A36 1.86665 -0.00006 0.00000 0.00074 0.00071 1.86735 A37 1.86922 0.00009 0.00000 0.00717 0.00703 1.87625 A38 1.56413 0.00001 0.00000 -0.00103 -0.00098 1.56316 A39 1.73728 -0.00009 0.00000 0.00127 0.00134 1.73862 A40 2.20003 -0.00001 0.00000 -0.00079 -0.00078 2.19925 A41 1.86828 -0.00007 0.00000 -0.00161 -0.00162 1.86665 A42 2.10275 0.00007 0.00000 -0.00121 -0.00124 2.10152 A43 1.90280 0.00012 0.00000 0.00110 0.00110 1.90390 A44 2.35429 -0.00004 0.00000 -0.00097 -0.00096 2.35333 A45 2.02609 -0.00008 0.00000 -0.00014 -0.00013 2.02596 A46 1.90301 0.00019 0.00000 0.00079 0.00077 1.90379 A47 2.35254 0.00016 0.00000 0.00307 0.00308 2.35562 A48 2.02762 -0.00035 0.00000 -0.00385 -0.00384 2.02378 A49 1.88393 -0.00018 0.00000 -0.00094 -0.00096 1.88296 D1 -0.59046 -0.00005 0.00000 -0.01185 -0.01178 -0.60224 D2 2.94760 -0.00004 0.00000 -0.00010 -0.00008 2.94752 D3 1.19453 -0.00006 0.00000 0.00043 0.00039 1.19492 D4 2.72059 -0.00003 0.00000 -0.01167 -0.01162 2.70897 D5 -0.02454 -0.00001 0.00000 0.00008 0.00009 -0.02446 D6 -1.77761 -0.00004 0.00000 0.00061 0.00056 -1.77705 D7 0.00446 0.00003 0.00000 -0.00354 -0.00354 0.00091 D8 -2.96712 0.00001 0.00000 -0.00651 -0.00652 -2.97364 D9 2.97722 0.00000 0.00000 -0.00373 -0.00372 2.97351 D10 0.00565 -0.00002 0.00000 -0.00670 -0.00670 -0.00105 D11 2.69811 0.00009 0.00000 0.04448 0.04441 2.74253 D12 -1.57335 0.00007 0.00000 0.04612 0.04612 -1.52724 D13 0.53668 0.00009 0.00000 0.04218 0.04216 0.57884 D14 -0.82247 0.00008 0.00000 0.03346 0.03343 -0.78904 D15 1.18925 0.00006 0.00000 0.03510 0.03513 1.22438 D16 -2.98390 0.00009 0.00000 0.03116 0.03118 -2.95272 D17 0.98149 0.00009 0.00000 0.03438 0.03439 1.01588 D18 2.99321 0.00008 0.00000 0.03602 0.03609 3.02931 D19 -1.17994 0.00010 0.00000 0.03209 0.03214 -1.14780 D20 -1.05352 -0.00003 0.00000 0.02065 0.02067 -1.03285 D21 1.17802 -0.00002 0.00000 0.02106 0.02109 1.19911 D22 -2.99543 0.00005 0.00000 0.01975 0.01977 -2.97566 D23 1.05741 0.00003 0.00000 0.01726 0.01719 1.07460 D24 -2.99424 0.00004 0.00000 0.01767 0.01761 -2.97662 D25 -0.88450 0.00011 0.00000 0.01636 0.01629 -0.86821 D26 3.11526 -0.00002 0.00000 0.01901 0.01900 3.13426 D27 -0.93639 -0.00001 0.00000 0.01942 0.01942 -0.91696 D28 1.17335 0.00006 0.00000 0.01811 0.01810 1.19145 D29 0.60816 -0.00008 0.00000 -0.01070 -0.01077 0.59739 D30 -2.70420 -0.00005 0.00000 -0.00760 -0.00766 -2.71186 D31 -2.95278 0.00003 0.00000 0.00318 0.00317 -2.94961 D32 0.01805 0.00006 0.00000 0.00628 0.00628 0.02433 D33 -1.19863 0.00004 0.00000 0.00098 0.00102 -1.19761 D34 1.77220 0.00007 0.00000 0.00409 0.00413 1.77633 D35 -0.61044 0.00014 0.00000 0.04150 0.04152 -0.56893 D36 -2.77545 0.00015 0.00000 0.04311 0.04318 -2.73227 D37 1.49264 0.00016 0.00000 0.04535 0.04535 1.53799 D38 2.93185 0.00001 0.00000 0.02782 0.02780 2.95965 D39 0.76685 0.00002 0.00000 0.02943 0.02946 0.79630 D40 -1.24825 0.00003 0.00000 0.03166 0.03163 -1.21662 D41 1.12392 0.00002 0.00000 0.03130 0.03124 1.15516 D42 -1.04108 0.00003 0.00000 0.03291 0.03290 -1.00818 D43 -3.05618 0.00004 0.00000 0.03514 0.03507 -3.02111 D44 -1.21209 0.00000 0.00000 0.01943 0.01940 -1.19269 D45 1.01873 -0.00002 0.00000 0.02043 0.02041 1.03914 D46 2.96458 -0.00009 0.00000 0.01663 0.01661 2.98119 D47 2.96677 -0.00001 0.00000 0.01603 0.01608 2.98285 D48 -1.08559 -0.00002 0.00000 0.01703 0.01709 -1.06851 D49 0.86025 -0.00009 0.00000 0.01322 0.01329 0.87354 D50 0.90485 0.00004 0.00000 0.01925 0.01925 0.92410 D51 3.13567 0.00003 0.00000 0.02025 0.02025 -3.12726 D52 -1.20167 -0.00004 0.00000 0.01644 0.01646 -1.18521 D53 0.04769 -0.00011 0.00000 -0.05340 -0.05340 -0.00571 D54 2.21537 -0.00015 0.00000 -0.05607 -0.05611 2.15927 D55 -2.03568 -0.00013 0.00000 -0.05927 -0.05924 -2.09492 D56 -2.11581 -0.00007 0.00000 -0.05543 -0.05539 -2.17120 D57 0.05188 -0.00012 0.00000 -0.05811 -0.05810 -0.00622 D58 2.08401 -0.00010 0.00000 -0.06130 -0.06123 2.02278 D59 2.14119 -0.00011 0.00000 -0.05918 -0.05921 2.08198 D60 -1.97431 -0.00015 0.00000 -0.06186 -0.06192 -2.03623 D61 0.05782 -0.00013 0.00000 -0.06505 -0.06505 -0.00723 D62 0.02076 0.00000 0.00000 -0.02447 -0.02448 -0.00372 D63 -1.76704 -0.00008 0.00000 -0.02856 -0.02853 -1.79557 D64 1.87082 -0.00009 0.00000 -0.02078 -0.02077 1.85006 D65 1.81423 0.00002 0.00000 -0.02278 -0.02281 1.79142 D66 0.02643 -0.00006 0.00000 -0.02687 -0.02686 -0.00043 D67 -2.61889 -0.00007 0.00000 -0.01909 -0.01910 -2.63799 D68 -1.83951 0.00004 0.00000 -0.01476 -0.01477 -1.85428 D69 2.65588 -0.00004 0.00000 -0.01885 -0.01883 2.63706 D70 0.01056 -0.00005 0.00000 -0.01107 -0.01106 -0.00050 D71 -1.95981 0.00009 0.00000 0.02132 0.02143 -1.93838 D72 1.18587 -0.00001 0.00000 0.01769 0.01778 1.20365 D73 2.66089 0.00009 0.00000 0.01926 0.01928 2.68017 D74 -0.47662 -0.00001 0.00000 0.01564 0.01563 -0.46098 D75 -0.00310 0.00011 0.00000 0.01243 0.01242 0.00932 D76 -3.14060 0.00001 0.00000 0.00881 0.00877 -3.13184 D77 1.92792 0.00001 0.00000 0.01407 0.01396 1.94189 D78 -1.21727 0.00005 0.00000 0.01454 0.01445 -1.20282 D79 -0.01474 -0.00003 0.00000 0.00625 0.00627 -0.00847 D80 3.12325 0.00001 0.00000 0.00672 0.00676 3.13001 D81 -2.69328 -0.00002 0.00000 0.01335 0.01335 -2.67993 D82 0.44471 0.00002 0.00000 0.01383 0.01384 0.45854 D83 0.01276 0.00010 0.00000 0.00158 0.00154 0.01430 D84 -3.12599 0.00007 0.00000 0.00121 0.00116 -3.12484 D85 -0.00615 -0.00013 0.00000 -0.00850 -0.00846 -0.01461 D86 3.13221 -0.00004 0.00000 -0.00562 -0.00557 3.12664 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.106460 0.001800 NO RMS Displacement 0.024060 0.001200 NO Predicted change in Energy=-7.614782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806372 -2.260526 0.707445 2 6 0 0.496037 -1.920110 -0.607945 3 6 0 -0.864619 -0.685972 1.386099 4 6 0 0.105900 -1.624419 1.734957 5 1 0 1.682179 -2.885099 0.934844 6 1 0 0.423059 -1.743012 2.781018 7 6 0 -0.908551 -1.579645 -0.969676 8 1 0 -0.928809 -0.950043 -1.900487 9 1 0 -1.430749 -2.543244 -1.228365 10 6 0 -1.670962 -0.882776 0.148737 11 1 0 -2.071567 0.102658 -0.214319 12 1 0 -2.567462 -1.504552 0.427567 13 1 0 -1.312433 -0.032249 2.152171 14 1 0 1.139044 -2.254169 -1.438469 15 6 0 0.614158 0.717113 0.643013 16 1 0 0.975080 0.870553 1.662680 17 6 0 1.318666 0.076129 -0.396488 18 1 0 2.320573 -0.353529 -0.323699 19 6 0 0.847174 0.676025 -1.674574 20 6 0 -0.290726 1.712220 0.005996 21 8 0 -0.131304 1.650623 -1.392902 22 8 0 -1.099473 2.528467 0.415757 23 8 0 1.117437 0.512150 -2.853361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393715 0.000000 3 C 2.394160 2.711216 0.000000 4 C 1.396809 2.393498 1.394379 0.000000 5 H 1.099473 2.172173 3.394992 2.171209 0.000000 6 H 2.171279 3.394372 2.172843 1.099498 2.509602 7 C 2.493450 1.489843 2.519971 2.888971 3.470344 8 H 3.395516 2.154503 3.297803 3.839514 4.312865 9 H 2.971868 2.117952 3.256591 3.462197 3.806135 10 C 2.889210 2.518832 1.489962 2.494668 3.983819 11 H 3.836250 3.292282 2.154065 3.394677 4.933343 12 H 3.468801 3.260367 2.118615 2.978338 4.496964 13 H 3.397320 3.801687 1.102160 2.172727 4.311419 14 H 2.171557 1.102191 3.801591 3.396264 2.515092 15 C 2.984532 2.921266 2.169702 2.633143 3.768523 16 H 3.277894 3.629466 2.425646 2.643025 3.890328 17 C 2.634590 2.169424 2.919785 2.984246 3.267026 18 H 2.644371 2.421550 3.630341 3.279940 2.898331 19 C 3.781403 2.828589 3.762046 4.179287 4.493095 20 C 4.180713 3.766927 2.825838 3.778860 5.088266 21 O 4.537376 3.709427 3.704089 4.534939 5.411090 22 O 5.162536 4.835644 3.365908 4.521026 6.108497 23 O 4.523696 3.368073 4.830844 5.161472 5.119641 6 7 8 9 10 6 H 0.000000 7 C 3.983412 0.000000 8 H 4.936885 1.123930 0.000000 9 H 4.489112 1.126115 1.800550 0.000000 10 C 3.471863 1.522414 2.180513 2.170545 0.000000 11 H 4.312968 2.180209 2.292867 2.905122 1.123999 12 H 3.812978 2.170233 2.900431 2.261218 1.126083 13 H 2.516762 3.507632 4.172955 4.212733 2.205831 14 H 4.310219 2.206217 2.488016 2.594522 3.506576 15 C 3.264935 3.192884 3.410213 4.279443 2.832972 16 H 2.895881 4.059659 4.431199 5.079386 3.516778 17 C 3.769340 2.833836 2.892436 3.887469 3.186636 18 H 3.894931 3.513956 3.660679 4.436856 4.054091 19 C 5.087623 2.944062 2.418523 3.968845 3.477835 20 C 4.488749 3.488555 3.336086 4.575180 2.942691 21 O 5.407928 3.349308 2.767150 4.393649 3.341453 22 O 5.114499 4.339638 4.182600 5.341829 3.469075 23 O 6.108530 3.468212 2.689442 4.297591 4.328230 11 12 13 14 15 11 H 0.000000 12 H 1.800292 0.000000 13 H 2.488927 2.591724 0.000000 14 H 4.166677 4.216895 4.882558 0.000000 15 C 2.885428 3.886505 2.559464 3.665596 0.000000 16 H 3.659896 4.440296 2.507462 4.405440 1.092488 17 C 3.395227 4.275466 3.664709 2.558961 1.409878 18 H 4.417121 5.077611 4.408162 2.500231 2.234426 19 C 3.313630 4.564390 4.450790 2.954145 2.329634 20 C 2.410523 3.963441 2.948411 4.456789 1.488235 21 O 2.747704 4.382249 4.098130 4.106491 2.360530 22 O 2.688217 4.291896 3.101251 5.596671 2.503833 23 O 4.159563 5.330108 5.590706 3.107234 3.538351 16 17 18 19 20 16 H 0.000000 17 C 2.233682 0.000000 18 H 2.693406 1.092576 0.000000 19 C 3.345365 1.488518 2.248499 0.000000 20 C 2.248393 2.330006 3.345878 2.278778 0.000000 21 O 3.342032 2.360993 3.342382 1.409468 1.409299 22 O 2.933814 3.538517 4.533146 3.404476 1.219933 23 O 4.532477 2.503364 2.931914 1.220424 3.405732 21 22 23 21 O 0.000000 22 O 2.231414 0.000000 23 O 2.233476 4.434789 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 2.308954 -0.690183 -0.664075 2 6 0 1.374957 -1.352918 0.130201 3 6 0 1.364756 1.358266 0.138640 4 6 0 2.303521 0.706610 -0.660334 5 1 0 2.920094 -1.242213 -1.392505 6 1 0 2.911080 1.267362 -1.385128 7 6 0 0.968970 -0.764666 1.437398 8 1 0 -0.038387 -1.157249 1.744528 9 1 0 1.700438 -1.131143 2.211210 10 6 0 0.959168 0.757714 1.440493 11 1 0 -0.055286 1.135555 1.742970 12 1 0 1.680333 1.129964 2.221143 13 1 0 1.201623 2.443719 0.038962 14 1 0 1.219603 -2.438778 0.022503 15 6 0 -0.292588 0.705893 -1.100403 16 1 0 0.064091 1.348416 -1.908780 17 6 0 -0.289092 -0.703980 -1.101149 18 1 0 0.070138 -1.344982 -1.909723 19 6 0 -1.421367 -1.141238 -0.239498 20 6 0 -1.426994 1.137533 -0.239209 21 8 0 -2.077377 -0.003426 0.272003 22 8 0 -1.890455 2.213548 0.100838 23 8 0 -1.879099 -2.221226 0.097463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206751 0.8814587 0.6759645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6398865142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.008239 0.000557 -0.009826 Ang= -1.47 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-04 Max=7.72D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-05 Max=1.54D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.96D-06 Max=3.04D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.12D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.17D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-08 Max=5.30D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-09 Max=9.22D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.09D-09 Max=2.24D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.89D-05 DF= -1.98D-14 DXR= 1.89D-05 DFR= 3.56D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.22D-07 Max=1.18D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.97D-08 Max=5.83D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.29D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-09 Max=1.56D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-10 Max=3.76D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.31D-11 Max=1.53D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.50D-11 Max=4.06D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.14D-12 Max=4.97D-11 NDo= 1 Linear equations converged to 3.307D-11 3.307D-10 after 7 iterations. SCF Done: E(RAM1) = -0.504138687111E-01 a.u. after 4 cycles Convg = 0.4200D-08 22 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220677 -0.000078542 0.000863001 2 6 -0.000277352 0.000170065 -0.000752473 3 6 0.000116805 0.000019838 -0.000308045 4 6 -0.000124379 -0.000235748 0.000105907 5 1 0.000032699 -0.000008951 0.000065992 6 1 0.000027629 0.000008167 -0.000015460 7 6 0.000001457 0.000152128 0.000252211 8 1 -0.000028820 0.000052849 0.000019601 9 1 -0.000027493 0.000001653 -0.000012836 10 6 0.000058347 -0.000095188 -0.000087418 11 1 -0.000077178 -0.000032425 -0.000063044 12 1 0.000001538 -0.000023560 0.000038729 13 1 0.000008405 -0.000020828 0.000084454 14 1 -0.000002897 -0.000042489 -0.000078824 15 6 -0.000194436 0.000210555 0.000212325 16 1 -0.000062321 0.000001592 0.000098576 17 6 0.000003310 -0.000007463 -0.000511198 18 1 0.000029200 0.000059282 0.000007552 19 6 0.000195572 -0.000069109 0.000035366 20 6 0.000508062 -0.000585071 -0.000256268 21 8 0.000310061 -0.000351916 -0.000318009 22 8 -0.000847616 0.000970729 0.000930608 23 8 0.000128729 -0.000095568 -0.000310746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970729 RMS 0.000292346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524010 RMS 0.000176351 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 9 10 14 15 17 18 20 21 22 24 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 --- -0.06958 0.00170 0.00335 0.00735 0.00919 Eigenvalues --- 0.01068 0.01233 0.01351 0.01894 0.01953 Eigenvalues --- 0.02566 0.02784 0.02860 0.03225 0.03566 Eigenvalues --- 0.03599 0.03919 0.04054 0.04114 0.04513 Eigenvalues --- 0.04582 0.04627 0.04960 0.04980 0.06654 Eigenvalues --- 0.06803 0.07251 0.07577 0.08207 0.08704 Eigenvalues --- 0.09187 0.09706 0.10203 0.10721 0.11553 Eigenvalues --- 0.12576 0.13790 0.15284 0.17433 0.27612 Eigenvalues --- 0.30464 0.33039 0.35446 0.36679 0.36966 Eigenvalues --- 0.39633 0.40110 0.40139 0.40303 0.40596 Eigenvalues --- 0.41072 0.41719 0.41807 0.43233 0.44956 Eigenvalues --- 0.45287 0.46082 0.53390 0.57672 0.64708 Eigenvalues --- 0.76613 0.96293 0.99523 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D30 1 -0.58143 -0.55898 0.13915 0.13833 0.13553 D1 D29 D13 D4 D35 1 -0.13523 0.13444 0.13442 -0.12829 -0.12698 RFO step: Lambda0=2.279439486D-07 Lambda=-1.48198529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250272 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63374 0.00082 0.00000 0.00165 0.00165 2.63539 R2 2.63959 -0.00017 0.00000 -0.00019 -0.00019 2.63940 R3 2.07770 0.00004 0.00000 0.00003 0.00003 2.07773 R4 2.81539 0.00000 0.00000 -0.00016 -0.00016 2.81524 R5 2.08284 0.00007 0.00000 0.00011 0.00011 2.08295 R6 4.09962 0.00005 0.00000 0.00094 0.00094 4.10056 R7 2.63499 0.00008 0.00000 0.00006 0.00006 2.63506 R8 2.81562 0.00004 0.00000 -0.00045 -0.00045 2.81517 R9 2.08278 0.00004 0.00000 0.00019 0.00019 2.08298 R10 4.10014 0.00007 0.00000 0.00169 0.00169 4.10183 R11 2.07775 -0.00001 0.00000 0.00000 0.00000 2.07775 R12 2.12392 0.00001 0.00000 0.00016 0.00016 2.12408 R13 2.12805 0.00001 0.00000 0.00012 0.00012 2.12817 R14 2.87695 -0.00016 0.00000 -0.00098 -0.00099 2.87596 R15 2.12405 0.00002 0.00000 0.00003 0.00003 2.12408 R16 2.12799 0.00002 0.00000 0.00017 0.00017 2.12816 R17 2.06450 0.00007 0.00000 0.00019 0.00019 2.06469 R18 2.66428 0.00051 0.00000 0.00046 0.00046 2.66474 R19 2.81236 -0.00005 0.00000 -0.00007 -0.00007 2.81229 R20 2.06467 0.00000 0.00000 0.00006 0.00006 2.06473 R21 2.81289 -0.00012 0.00000 -0.00062 -0.00062 2.81227 R22 2.66351 0.00009 0.00000 0.00024 0.00024 2.66374 R23 2.30627 0.00034 0.00000 0.00022 0.00022 2.30649 R24 2.66319 0.00061 0.00000 0.00044 0.00044 2.66363 R25 2.30534 0.00152 0.00000 0.00158 0.00158 2.30692 A1 2.06165 -0.00010 0.00000 -0.00041 -0.00041 2.06124 A2 2.10752 0.00011 0.00000 0.00052 0.00053 2.10805 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 2.08851 -0.00010 0.00000 0.00033 0.00032 2.08884 A5 2.10278 0.00003 0.00000 0.00027 0.00027 2.10305 A6 1.61914 0.00005 0.00000 -0.00032 -0.00032 1.61882 A7 2.02230 0.00006 0.00000 -0.00039 -0.00039 2.02191 A8 1.74252 0.00002 0.00000 -0.00040 -0.00039 1.74212 A9 1.70230 -0.00005 0.00000 0.00021 0.00021 1.70250 A10 2.08927 0.00006 0.00000 -0.00013 -0.00013 2.08913 A11 2.10376 -0.00012 0.00000 -0.00126 -0.00126 2.10250 A12 1.61734 0.00010 0.00000 0.00079 0.00079 1.61813 A13 2.02160 0.00003 0.00000 0.00076 0.00076 2.02236 A14 1.74147 -0.00001 0.00000 0.00078 0.00078 1.74225 A15 1.70259 -0.00003 0.00000 -0.00004 -0.00005 1.70254 A16 2.06178 0.00003 0.00000 -0.00017 -0.00017 2.06160 A17 2.10144 -0.00004 0.00000 -0.00019 -0.00019 2.10125 A18 2.10760 0.00000 0.00000 0.00018 0.00018 2.10778 A19 1.92419 0.00001 0.00000 -0.00008 -0.00008 1.92411 A20 1.87278 -0.00001 0.00000 0.00009 0.00009 1.87287 A21 1.98054 0.00007 0.00000 0.00093 0.00093 1.98147 A22 1.85535 0.00002 0.00000 -0.00020 -0.00020 1.85515 A23 1.92086 -0.00004 0.00000 -0.00063 -0.00062 1.92024 A24 1.90521 -0.00005 0.00000 -0.00017 -0.00017 1.90504 A25 1.98180 0.00002 0.00000 -0.00073 -0.00073 1.98107 A26 1.92338 0.00007 0.00000 0.00105 0.00105 1.92443 A27 1.87355 -0.00005 0.00000 -0.00057 -0.00057 1.87298 A28 1.92038 -0.00006 0.00000 -0.00018 -0.00017 1.92021 A29 1.90482 0.00002 0.00000 0.00064 0.00064 1.90546 A30 1.85493 -0.00001 0.00000 -0.00019 -0.00019 1.85474 A31 1.56713 -0.00003 0.00000 -0.00277 -0.00277 1.56436 A32 1.87453 -0.00002 0.00000 0.00054 0.00054 1.87507 A33 1.73614 0.00004 0.00000 0.00156 0.00156 1.73770 A34 2.19805 0.00004 0.00000 0.00091 0.00091 2.19897 A35 2.10188 -0.00008 0.00000 -0.00028 -0.00028 2.10159 A36 1.86735 0.00004 0.00000 -0.00012 -0.00013 1.86723 A37 1.87625 -0.00010 0.00000 -0.00104 -0.00104 1.87521 A38 1.56316 0.00006 0.00000 0.00130 0.00130 1.56445 A39 1.73862 0.00001 0.00000 -0.00016 -0.00016 1.73846 A40 2.19925 -0.00004 0.00000 -0.00065 -0.00065 2.19860 A41 1.86665 0.00015 0.00000 0.00067 0.00067 1.86732 A42 2.10152 -0.00011 0.00000 -0.00014 -0.00014 2.10138 A43 1.90390 -0.00018 0.00000 -0.00076 -0.00076 1.90314 A44 2.35333 0.00000 0.00000 0.00039 0.00039 2.35371 A45 2.02596 0.00017 0.00000 0.00037 0.00037 2.02633 A46 1.90379 -0.00028 0.00000 -0.00057 -0.00057 1.90321 A47 2.35562 -0.00037 0.00000 -0.00296 -0.00296 2.35266 A48 2.02378 0.00065 0.00000 0.00353 0.00353 2.02730 A49 1.88296 0.00026 0.00000 0.00074 0.00074 1.88370 D1 -0.60224 0.00004 0.00000 0.00249 0.00249 -0.59974 D2 2.94752 0.00005 0.00000 0.00200 0.00200 2.94951 D3 1.19492 0.00007 0.00000 0.00190 0.00190 1.19682 D4 2.70897 0.00001 0.00000 0.00172 0.00172 2.71070 D5 -0.02446 0.00002 0.00000 0.00123 0.00123 -0.02323 D6 -1.77705 0.00004 0.00000 0.00113 0.00113 -1.77592 D7 0.00091 -0.00003 0.00000 -0.00148 -0.00148 -0.00057 D8 -2.97364 -0.00001 0.00000 -0.00025 -0.00025 -2.97389 D9 2.97351 0.00001 0.00000 -0.00066 -0.00066 2.97285 D10 -0.00105 0.00003 0.00000 0.00057 0.00057 -0.00048 D11 2.74253 -0.00002 0.00000 -0.00419 -0.00419 2.73833 D12 -1.52724 0.00000 0.00000 -0.00443 -0.00443 -1.53166 D13 0.57884 -0.00003 0.00000 -0.00399 -0.00400 0.57485 D14 -0.78904 -0.00002 0.00000 -0.00358 -0.00358 -0.79262 D15 1.22438 -0.00001 0.00000 -0.00381 -0.00381 1.22057 D16 -2.95272 -0.00004 0.00000 -0.00338 -0.00338 -2.95610 D17 1.01588 -0.00005 0.00000 -0.00367 -0.00367 1.01222 D18 3.02931 -0.00003 0.00000 -0.00390 -0.00390 3.02540 D19 -1.14780 -0.00007 0.00000 -0.00347 -0.00347 -1.15127 D20 -1.03285 0.00005 0.00000 -0.00207 -0.00207 -1.03492 D21 1.19911 0.00001 0.00000 -0.00251 -0.00251 1.19661 D22 -2.97566 -0.00009 0.00000 -0.00241 -0.00241 -2.97807 D23 1.07460 -0.00004 0.00000 -0.00187 -0.00187 1.07273 D24 -2.97662 -0.00008 0.00000 -0.00231 -0.00231 -2.97893 D25 -0.86821 -0.00018 0.00000 -0.00222 -0.00222 -0.87043 D26 3.13426 0.00002 0.00000 -0.00232 -0.00232 3.13194 D27 -0.91696 -0.00002 0.00000 -0.00275 -0.00275 -0.91972 D28 1.19145 -0.00012 0.00000 -0.00266 -0.00266 1.18879 D29 0.59739 0.00006 0.00000 0.00280 0.00280 0.60019 D30 -2.71186 0.00003 0.00000 0.00153 0.00153 -2.71032 D31 -2.94961 -0.00001 0.00000 0.00121 0.00121 -2.94840 D32 0.02433 -0.00003 0.00000 -0.00006 -0.00006 0.02427 D33 -1.19761 0.00000 0.00000 0.00144 0.00144 -1.19617 D34 1.77633 -0.00002 0.00000 0.00018 0.00018 1.77650 D35 -0.56893 -0.00009 0.00000 -0.00455 -0.00454 -0.57347 D36 -2.73227 -0.00009 0.00000 -0.00459 -0.00459 -2.73686 D37 1.53799 -0.00009 0.00000 -0.00459 -0.00459 1.53340 D38 2.95965 0.00001 0.00000 -0.00258 -0.00258 2.95707 D39 0.79630 0.00001 0.00000 -0.00262 -0.00262 0.79368 D40 -1.21662 0.00001 0.00000 -0.00262 -0.00262 -1.21924 D41 1.15516 0.00004 0.00000 -0.00317 -0.00317 1.15199 D42 -1.00818 0.00004 0.00000 -0.00322 -0.00322 -1.01140 D43 -3.02111 0.00004 0.00000 -0.00322 -0.00322 -3.02433 D44 -1.19269 0.00007 0.00000 -0.00152 -0.00153 -1.19422 D45 1.03914 0.00010 0.00000 -0.00151 -0.00151 1.03764 D46 2.98119 0.00015 0.00000 -0.00085 -0.00085 2.98034 D47 2.98285 -0.00001 0.00000 -0.00169 -0.00169 2.98116 D48 -1.06851 0.00002 0.00000 -0.00167 -0.00167 -1.07018 D49 0.87354 0.00007 0.00000 -0.00102 -0.00102 0.87252 D50 0.92410 -0.00004 0.00000 -0.00267 -0.00267 0.92143 D51 -3.12726 -0.00001 0.00000 -0.00265 -0.00265 -3.12991 D52 -1.18521 0.00005 0.00000 -0.00200 -0.00199 -1.18721 D53 -0.00571 -0.00001 0.00000 0.00465 0.00465 -0.00105 D54 2.15927 0.00005 0.00000 0.00536 0.00536 2.16463 D55 -2.09492 0.00002 0.00000 0.00540 0.00540 -2.08951 D56 -2.17120 -0.00005 0.00000 0.00456 0.00456 -2.16664 D57 -0.00622 0.00002 0.00000 0.00527 0.00527 -0.00096 D58 2.02278 -0.00001 0.00000 0.00531 0.00531 2.02808 D59 2.08198 -0.00002 0.00000 0.00525 0.00525 2.08723 D60 -2.03623 0.00005 0.00000 0.00596 0.00596 -2.03027 D61 -0.00723 0.00002 0.00000 0.00600 0.00600 -0.00123 D62 -0.00372 0.00001 0.00000 0.00208 0.00208 -0.00163 D63 -1.79557 0.00003 0.00000 0.00153 0.00153 -1.79404 D64 1.85006 0.00004 0.00000 0.00175 0.00175 1.85181 D65 1.79142 -0.00002 0.00000 -0.00071 -0.00071 1.79071 D66 -0.00043 -0.00001 0.00000 -0.00126 -0.00126 -0.00169 D67 -2.63799 0.00001 0.00000 -0.00104 -0.00104 -2.63903 D68 -1.85428 -0.00005 0.00000 0.00016 0.00016 -1.85412 D69 2.63706 -0.00003 0.00000 -0.00040 -0.00040 2.63666 D70 -0.00050 -0.00002 0.00000 -0.00017 -0.00017 -0.00068 D71 -1.93838 0.00000 0.00000 0.00068 0.00068 -1.93770 D72 1.20365 0.00004 0.00000 0.00415 0.00415 1.20779 D73 2.68017 0.00003 0.00000 0.00307 0.00307 2.68324 D74 -0.46098 0.00006 0.00000 0.00654 0.00653 -0.45445 D75 0.00932 0.00001 0.00000 0.00185 0.00185 0.01117 D76 -3.13184 0.00005 0.00000 0.00532 0.00531 -3.12652 D77 1.94189 -0.00004 0.00000 -0.00255 -0.00255 1.93933 D78 -1.20282 -0.00004 0.00000 -0.00173 -0.00173 -1.20455 D79 -0.00847 0.00002 0.00000 -0.00156 -0.00156 -0.01002 D80 3.13001 0.00002 0.00000 -0.00073 -0.00073 3.12928 D81 -2.67993 0.00001 0.00000 -0.00115 -0.00115 -2.68109 D82 0.45854 0.00001 0.00000 -0.00033 -0.00033 0.45821 D83 0.01430 -0.00001 0.00000 0.00272 0.00272 0.01701 D84 -3.12484 -0.00001 0.00000 0.00207 0.00207 -3.12277 D85 -0.01461 -0.00001 0.00000 -0.00283 -0.00283 -0.01744 D86 3.12664 -0.00003 0.00000 -0.00556 -0.00557 3.12107 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.011554 0.001800 NO RMS Displacement 0.002503 0.001200 NO Predicted change in Energy=-7.303578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806753 -2.260287 0.707772 2 6 0 0.495193 -1.919686 -0.608207 3 6 0 -0.864830 -0.686629 1.386413 4 6 0 0.105671 -1.625128 1.735321 5 1 0 1.682946 -2.884367 0.935111 6 1 0 0.423159 -1.743631 2.781291 7 6 0 -0.909200 -1.577779 -0.968985 8 1 0 -0.929099 -0.944765 -1.897587 9 1 0 -1.431491 -2.540352 -1.231549 10 6 0 -1.672581 -0.884802 0.150474 11 1 0 -2.077681 0.099127 -0.211720 12 1 0 -2.566345 -1.509966 0.430864 13 1 0 -1.311694 -0.033227 2.153462 14 1 0 1.137078 -2.254136 -1.439517 15 6 0 0.613297 0.717609 0.641601 16 1 0 0.971677 0.870885 1.662294 17 6 0 1.319372 0.076490 -0.397081 18 1 0 2.321381 -0.352664 -0.322302 19 6 0 0.850184 0.675446 -1.676075 20 6 0 -0.290629 1.712611 0.003147 21 8 0 -0.130349 1.648553 -1.395777 22 8 0 -1.096498 2.531635 0.415525 23 8 0 1.122707 0.511654 -2.854475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394589 0.000000 3 C 2.393980 2.710830 0.000000 4 C 1.396710 2.393871 1.394414 0.000000 5 H 1.099488 2.173292 3.394832 2.171132 0.000000 6 H 2.171073 3.394832 2.172982 1.099498 2.509327 7 C 2.494358 1.489758 2.518733 2.888854 3.471595 8 H 3.395833 2.154433 3.294757 3.838185 4.313817 9 H 2.974750 2.117993 3.257471 3.464508 3.809525 10 C 2.889574 2.519092 1.489725 2.494394 3.984153 11 H 3.838262 3.294311 2.154634 3.395740 4.935460 12 H 3.466619 3.258919 2.118045 2.975658 4.494409 13 H 3.396709 3.801366 1.102264 2.172076 4.310597 14 H 2.172557 1.102247 3.801393 3.396917 2.516748 15 C 2.984907 2.920838 2.170597 2.634830 3.768889 16 H 3.277583 3.628981 2.423782 2.642988 3.890580 17 C 2.635148 2.169922 2.921291 2.985919 3.267046 18 H 2.644651 2.423275 3.630865 3.280603 2.897966 19 C 3.781949 2.828616 3.765017 4.181455 4.492666 20 C 4.181466 3.766278 2.828336 3.781268 5.088787 21 O 4.536751 3.707276 3.705822 4.536130 5.410031 22 O 5.164328 4.836917 3.369498 4.523909 6.109693 23 O 4.524720 3.369111 4.834389 5.163955 5.119355 6 7 8 9 10 6 H 0.000000 7 C 3.983373 0.000000 8 H 4.935453 1.124013 0.000000 9 H 4.491923 1.126177 1.800529 0.000000 10 C 3.471442 1.521892 2.179660 2.170013 0.000000 11 H 4.313707 2.179635 2.291527 2.902492 1.124013 12 H 3.810019 2.170324 2.902019 2.261239 1.126172 13 H 2.515823 3.506753 4.169925 4.214062 2.206213 14 H 4.311092 2.205926 2.488648 2.592820 3.506755 15 C 3.266823 3.190735 3.404402 4.278336 2.834460 16 H 2.896329 4.056758 4.425189 5.078000 3.515699 17 C 3.770688 2.833763 2.889655 3.887344 3.189934 18 H 3.894911 3.515076 3.660291 4.438103 4.056898 19 C 5.089440 2.944899 2.416609 3.967997 3.483532 20 C 4.491458 3.486307 3.328976 4.573153 2.945853 21 O 5.409361 3.346338 2.759549 4.389404 3.344736 22 O 5.117041 4.340418 4.178979 5.343232 3.474790 23 O 6.110446 3.471232 2.691970 4.297972 4.335141 11 12 13 14 15 11 H 0.000000 12 H 1.800246 0.000000 13 H 2.489646 2.592730 0.000000 14 H 4.168933 4.215146 4.882460 0.000000 15 C 2.889990 3.888011 2.560287 3.665606 0.000000 16 H 3.661438 4.438748 2.504486 4.406172 1.092587 17 C 3.402182 4.277982 3.666035 2.559633 1.410119 18 H 4.423584 5.079023 4.408025 2.503266 2.234311 19 C 3.323985 4.570327 4.454356 2.953086 2.330132 20 C 2.417241 3.968228 2.952013 4.455862 1.488198 21 O 2.755869 4.387133 4.101348 4.103567 2.360207 22 O 2.696897 4.300608 3.105681 5.597646 2.503038 23 O 4.170949 5.337557 5.594876 3.106753 3.538992 16 17 18 19 20 16 H 0.000000 17 C 2.234498 0.000000 18 H 2.693956 1.092606 0.000000 19 C 3.346292 1.488191 2.248139 0.000000 20 C 2.248264 2.330060 3.345725 2.279682 0.000000 21 O 3.342309 2.360184 3.341886 1.409592 1.409532 22 O 2.930848 3.538996 4.532711 3.407316 1.220771 23 O 4.533549 2.503365 2.931854 1.220542 3.406731 21 22 23 21 O 0.000000 22 O 2.234747 0.000000 23 O 2.233940 4.438253 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 2.307104 -0.695191 -0.665408 2 6 0 1.371859 -1.354788 0.131542 3 6 0 1.368966 1.356035 0.136782 4 6 0 2.305691 0.701515 -0.662304 5 1 0 2.915938 -1.249315 -1.394201 6 1 0 2.913791 1.260004 -1.388388 7 6 0 0.967463 -0.763098 1.437584 8 1 0 -0.042399 -1.150113 1.743858 9 1 0 1.695906 -1.132819 2.212796 10 6 0 0.965032 0.758790 1.440398 11 1 0 -0.046364 1.141408 1.747132 12 1 0 1.691229 1.128410 2.217755 13 1 0 1.208915 2.441856 0.034985 14 1 0 1.213976 -2.440594 0.026432 15 6 0 -0.292661 0.705779 -1.099200 16 1 0 0.065600 1.348668 -1.906721 17 6 0 -0.291897 -0.704339 -1.100283 18 1 0 0.065792 -1.345287 -1.909624 19 6 0 -1.424221 -1.140460 -0.238684 20 6 0 -1.426077 1.139222 -0.237672 21 8 0 -2.076547 -0.001340 0.274957 22 8 0 -1.888083 2.218358 0.097433 23 8 0 -1.884112 -2.219894 0.097540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199104 0.8808923 0.6754163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5561755299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000449 -0.000285 0.000899 Ang= 0.12 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=1.34D-04 Max=7.03D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.33D-05 Max=1.14D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.44D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.35D-07 Max=6.59D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.22D-07 Max=9.44D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-08 Max=3.60D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.42D-09 Max=9.01D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.53D-09 Max=1.88D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.03D-05 DF= -4.79D-15 DXR= 1.03D-05 DFR= 1.06D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.47D-08 Max=4.05D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-08 Max=2.46D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.12D-09 Max=8.67D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.35D-10 Max=1.79D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.47D-11 Max=5.26D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.50D-11 Max=1.42D-10 NDo= 1 Linear equations converged to 1.996D-11 1.996D-10 after 6 iterations. SCF Done: E(RAM1) = -0.504191893233E-01 a.u. after 3 cycles Convg = 0.6309D-08 17 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075411 0.000027879 -0.000136150 2 6 0.000081886 0.000014529 0.000131133 3 6 0.000047616 0.000075074 0.000046062 4 6 0.000043045 -0.000047965 0.000006257 5 1 -0.000011994 0.000007744 -0.000023324 6 1 0.000005426 0.000018172 -0.000002600 7 6 0.000013760 -0.000076389 -0.000098863 8 1 0.000003579 -0.000003181 -0.000014266 9 1 0.000000129 -0.000002544 -0.000019225 10 6 -0.000041588 0.000071214 0.000082354 11 1 0.000022216 0.000036069 0.000021498 12 1 0.000009745 -0.000023002 -0.000006165 13 1 -0.000020986 -0.000000022 -0.000020212 14 1 0.000014486 -0.000013094 0.000024274 15 6 -0.000099530 -0.000020117 0.000028736 16 1 0.000013997 0.000009019 -0.000022633 17 6 0.000071516 -0.000107472 -0.000013963 18 1 -0.000007903 -0.000007472 0.000003034 19 6 -0.000014164 -0.000080740 0.000021909 20 6 -0.000209342 0.000256382 0.000301646 21 8 -0.000136541 0.000199339 -0.000014192 22 8 0.000288051 -0.000355246 -0.000329050 23 8 0.000002007 0.000021823 0.000033741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355246 RMS 0.000101687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539642 RMS 0.000053310 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 9 10 14 15 17 18 20 21 22 24 26 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 --- -0.06935 -0.00155 0.00338 0.00730 0.00915 Eigenvalues --- 0.01078 0.01281 0.01335 0.01880 0.01946 Eigenvalues --- 0.02571 0.02785 0.02860 0.03230 0.03579 Eigenvalues --- 0.03601 0.03939 0.04053 0.04117 0.04522 Eigenvalues --- 0.04586 0.04635 0.04946 0.04962 0.06657 Eigenvalues --- 0.06806 0.07261 0.07590 0.08208 0.08702 Eigenvalues --- 0.09192 0.09720 0.10231 0.10899 0.11572 Eigenvalues --- 0.12590 0.13792 0.15433 0.17440 0.27725 Eigenvalues --- 0.30495 0.33047 0.35522 0.36737 0.37049 Eigenvalues --- 0.39667 0.40111 0.40140 0.40307 0.40600 Eigenvalues --- 0.41078 0.41736 0.41849 0.43265 0.44995 Eigenvalues --- 0.45435 0.46112 0.53433 0.57704 0.64824 Eigenvalues --- 0.76667 0.96591 0.99938 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D30 1 -0.57822 -0.55888 0.14026 0.13944 0.13762 D29 D1 D13 D35 D4 1 0.13654 -0.13424 0.13237 -0.13048 -0.12808 RFO step: Lambda0=3.382707071D-08 Lambda=-1.54603292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07358552 RMS(Int)= 0.00272402 Iteration 2 RMS(Cart)= 0.00337218 RMS(Int)= 0.00059159 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00059157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63539 -0.00013 0.00000 -0.00911 -0.00894 2.62645 R2 2.63940 0.00003 0.00000 0.00128 0.00168 2.64108 R3 2.07773 -0.00002 0.00000 0.00034 0.00034 2.07807 R4 2.81524 0.00002 0.00000 0.00067 0.00054 2.81577 R5 2.08295 -0.00001 0.00000 0.00079 0.00079 2.08374 R6 4.10056 -0.00005 0.00000 0.01959 0.01949 4.12005 R7 2.63506 0.00003 0.00000 0.00284 0.00305 2.63811 R8 2.81517 -0.00002 0.00000 0.00139 0.00136 2.81653 R9 2.08298 -0.00001 0.00000 -0.00069 -0.00069 2.08229 R10 4.10183 -0.00008 0.00000 -0.02261 -0.02262 4.07922 R11 2.07775 0.00000 0.00000 -0.00103 -0.00103 2.07672 R12 2.12408 0.00001 0.00000 0.00125 0.00125 2.12533 R13 2.12817 0.00001 0.00000 -0.00118 -0.00118 2.12699 R14 2.87596 0.00011 0.00000 0.00858 0.00836 2.88432 R15 2.12408 0.00002 0.00000 -0.00111 -0.00111 2.12297 R16 2.12816 0.00000 0.00000 0.00068 0.00068 2.12884 R17 2.06469 -0.00002 0.00000 0.00041 0.00041 2.06510 R18 2.66474 0.00002 0.00000 0.00095 0.00073 2.66547 R19 2.81229 0.00001 0.00000 -0.00234 -0.00233 2.80995 R20 2.06473 0.00000 0.00000 -0.00145 -0.00145 2.06328 R21 2.81227 0.00002 0.00000 -0.00084 -0.00087 2.81140 R22 2.66374 0.00010 0.00000 0.00386 0.00388 2.66763 R23 2.30649 -0.00004 0.00000 -0.00006 -0.00006 2.30643 R24 2.66363 -0.00003 0.00000 0.00771 0.00776 2.67139 R25 2.30692 -0.00054 0.00000 -0.01246 -0.01246 2.29446 A1 2.06124 0.00005 0.00000 0.01059 0.00981 2.07105 A2 2.10805 -0.00005 0.00000 -0.00931 -0.00896 2.09909 A3 2.10136 -0.00001 0.00000 -0.00281 -0.00242 2.09893 A4 2.08884 0.00002 0.00000 0.01744 0.01656 2.10540 A5 2.10305 -0.00001 0.00000 -0.01020 -0.00999 2.09307 A6 1.61882 0.00000 0.00000 -0.00912 -0.00887 1.60996 A7 2.02191 0.00000 0.00000 -0.00180 -0.00115 2.02076 A8 1.74212 -0.00001 0.00000 -0.02197 -0.02268 1.71944 A9 1.70250 0.00001 0.00000 0.01719 0.01768 1.72018 A10 2.08913 -0.00002 0.00000 -0.01632 -0.01722 2.07191 A11 2.10250 0.00003 0.00000 0.01015 0.01025 2.11275 A12 1.61813 0.00001 0.00000 0.01870 0.01881 1.63695 A13 2.02236 -0.00002 0.00000 -0.00330 -0.00279 2.01957 A14 1.74225 -0.00002 0.00000 0.00976 0.00927 1.75152 A15 1.70254 0.00001 0.00000 -0.00438 -0.00401 1.69853 A16 2.06160 -0.00002 0.00000 -0.00834 -0.00908 2.05253 A17 2.10125 0.00002 0.00000 0.00434 0.00469 2.10594 A18 2.10778 0.00000 0.00000 0.00260 0.00295 2.11074 A19 1.92411 0.00000 0.00000 -0.00120 -0.00029 1.92383 A20 1.87287 0.00001 0.00000 0.01260 0.01356 1.88643 A21 1.98147 -0.00004 0.00000 -0.00438 -0.00750 1.97397 A22 1.85515 -0.00001 0.00000 -0.01041 -0.01087 1.84428 A23 1.92024 0.00002 0.00000 -0.00242 -0.00178 1.91846 A24 1.90504 0.00002 0.00000 0.00584 0.00702 1.91207 A25 1.98107 0.00002 0.00000 0.00218 -0.00108 1.97998 A26 1.92443 -0.00004 0.00000 -0.00264 -0.00153 1.92290 A27 1.87298 0.00001 0.00000 -0.00869 -0.00786 1.86511 A28 1.92021 0.00002 0.00000 0.00473 0.00550 1.92571 A29 1.90546 -0.00002 0.00000 -0.01005 -0.00894 1.89652 A30 1.85474 0.00002 0.00000 0.01490 0.01443 1.86917 A31 1.56436 0.00000 0.00000 -0.02673 -0.02610 1.53826 A32 1.87507 0.00000 0.00000 0.01504 0.01349 1.88856 A33 1.73770 0.00001 0.00000 0.01545 0.01603 1.75373 A34 2.19897 -0.00001 0.00000 -0.00180 -0.00147 2.19749 A35 2.10159 0.00002 0.00000 0.00000 -0.00006 2.10153 A36 1.86723 0.00000 0.00000 0.00164 0.00147 1.86870 A37 1.87521 0.00002 0.00000 -0.01405 -0.01567 1.85954 A38 1.56445 -0.00001 0.00000 0.01395 0.01460 1.57905 A39 1.73846 0.00000 0.00000 -0.01464 -0.01400 1.72446 A40 2.19860 0.00000 0.00000 0.00255 0.00286 2.20146 A41 1.86732 -0.00003 0.00000 -0.00102 -0.00121 1.86611 A42 2.10138 0.00003 0.00000 0.00497 0.00487 2.10625 A43 1.90314 0.00004 0.00000 0.00295 0.00274 1.90588 A44 2.35371 -0.00002 0.00000 -0.00336 -0.00331 2.35040 A45 2.02633 -0.00003 0.00000 0.00038 0.00044 2.02677 A46 1.90321 0.00006 0.00000 0.00114 0.00104 1.90425 A47 2.35266 0.00014 0.00000 0.02190 0.02194 2.37460 A48 2.02730 -0.00021 0.00000 -0.02305 -0.02301 2.00430 A49 1.88370 -0.00007 0.00000 -0.00491 -0.00502 1.87869 D1 -0.59974 -0.00001 0.00000 0.01951 0.02017 -0.57957 D2 2.94951 -0.00001 0.00000 0.00460 0.00487 2.95439 D3 1.19682 -0.00002 0.00000 -0.00839 -0.00888 1.18794 D4 2.71070 0.00000 0.00000 0.02998 0.03057 2.74127 D5 -0.02323 0.00000 0.00000 0.01507 0.01527 -0.00796 D6 -1.77592 -0.00001 0.00000 0.00209 0.00152 -1.77440 D7 -0.00057 0.00000 0.00000 0.02321 0.02330 0.02274 D8 -2.97389 0.00001 0.00000 0.03228 0.03229 -2.94161 D9 2.97285 -0.00001 0.00000 0.01212 0.01225 2.98510 D10 -0.00048 0.00000 0.00000 0.02118 0.02123 0.02075 D11 2.73833 0.00000 0.00000 -0.12003 -0.12057 2.61777 D12 -1.53166 -0.00001 0.00000 -0.12600 -0.12607 -1.65774 D13 0.57485 0.00000 0.00000 -0.11268 -0.11253 0.46232 D14 -0.79262 0.00000 0.00000 -0.10798 -0.10810 -0.90071 D15 1.22057 -0.00001 0.00000 -0.11394 -0.11360 1.10697 D16 -2.95610 0.00000 0.00000 -0.10063 -0.10006 -3.05617 D17 1.01222 0.00000 0.00000 -0.10060 -0.10033 0.91188 D18 3.02540 0.00000 0.00000 -0.10657 -0.10584 2.91956 D19 -1.15127 0.00000 0.00000 -0.09325 -0.09230 -1.24357 D20 -1.03492 0.00000 0.00000 -0.06534 -0.06517 -1.10009 D21 1.19661 0.00000 0.00000 -0.06043 -0.06019 1.13641 D22 -2.97807 0.00002 0.00000 -0.05404 -0.05384 -3.03192 D23 1.07273 0.00001 0.00000 -0.05301 -0.05349 1.01924 D24 -2.97893 0.00001 0.00000 -0.04811 -0.04851 -3.02744 D25 -0.87043 0.00004 0.00000 -0.04171 -0.04215 -0.91258 D26 3.13194 0.00001 0.00000 -0.05562 -0.05570 3.07624 D27 -0.91972 0.00001 0.00000 -0.05072 -0.05072 -0.97044 D28 1.18879 0.00003 0.00000 -0.04433 -0.04437 1.14442 D29 0.60019 -0.00001 0.00000 0.01842 0.01790 0.61810 D30 -2.71032 -0.00002 0.00000 0.00949 0.00907 -2.70126 D31 -2.94840 -0.00001 0.00000 -0.00896 -0.00925 -2.95765 D32 0.02427 -0.00001 0.00000 -0.01789 -0.01809 0.00619 D33 -1.19617 0.00001 0.00000 -0.00116 -0.00063 -1.19680 D34 1.77650 0.00000 0.00000 -0.01009 -0.00947 1.76703 D35 -0.57347 0.00002 0.00000 -0.11022 -0.11026 -0.68373 D36 -2.73686 0.00001 0.00000 -0.11601 -0.11552 -2.85238 D37 1.53340 0.00000 0.00000 -0.12748 -0.12745 1.40595 D38 2.95707 0.00000 0.00000 -0.08728 -0.08773 2.86934 D39 0.79368 -0.00001 0.00000 -0.09308 -0.09298 0.70070 D40 -1.21924 -0.00001 0.00000 -0.10454 -0.10492 -1.32416 D41 1.15199 0.00001 0.00000 -0.08655 -0.08728 1.06470 D42 -1.01140 0.00000 0.00000 -0.09234 -0.09254 -1.10394 D43 -3.02433 0.00000 0.00000 -0.10381 -0.10447 -3.12880 D44 -1.19422 -0.00003 0.00000 -0.06279 -0.06306 -1.25727 D45 1.03764 -0.00004 0.00000 -0.07167 -0.07182 0.96581 D46 2.98034 -0.00004 0.00000 -0.05909 -0.05925 2.92109 D47 2.98116 -0.00001 0.00000 -0.05187 -0.05141 2.92975 D48 -1.07018 -0.00002 0.00000 -0.06075 -0.06018 -1.13035 D49 0.87252 -0.00002 0.00000 -0.04817 -0.04760 0.82492 D50 0.92143 0.00001 0.00000 -0.04962 -0.04966 0.87177 D51 -3.12991 0.00000 0.00000 -0.05850 -0.05842 3.09485 D52 -1.18721 -0.00001 0.00000 -0.04592 -0.04585 -1.23306 D53 -0.00105 0.00000 0.00000 0.14684 0.14667 0.14562 D54 2.16463 -0.00002 0.00000 0.14863 0.14811 2.31274 D55 -2.08951 0.00000 0.00000 0.16347 0.16345 -1.92607 D56 -2.16664 0.00001 0.00000 0.15350 0.15386 -2.01279 D57 -0.00096 -0.00001 0.00000 0.15529 0.15529 0.15433 D58 2.02808 0.00001 0.00000 0.17013 0.17063 2.19871 D59 2.08723 0.00001 0.00000 0.16406 0.16393 2.25116 D60 -2.03027 -0.00001 0.00000 0.16585 0.16537 -1.86490 D61 -0.00123 0.00000 0.00000 0.18069 0.18070 0.17947 D62 -0.00163 0.00001 0.00000 0.08261 0.08256 0.08093 D63 -1.79404 0.00001 0.00000 0.07430 0.07461 -1.71943 D64 1.85181 0.00001 0.00000 0.05996 0.06010 1.91190 D65 1.79071 0.00000 0.00000 0.05851 0.05817 1.84888 D66 -0.00169 0.00000 0.00000 0.05020 0.05022 0.04852 D67 -2.63903 0.00000 0.00000 0.03586 0.03570 -2.60333 D68 -1.85412 0.00001 0.00000 0.05839 0.05818 -1.79594 D69 2.63666 0.00000 0.00000 0.05008 0.05023 2.68689 D70 -0.00068 0.00001 0.00000 0.03574 0.03572 0.03504 D71 -1.93770 -0.00001 0.00000 -0.04618 -0.04507 -1.98277 D72 1.20779 -0.00002 0.00000 -0.03969 -0.03874 1.16906 D73 2.68324 -0.00001 0.00000 -0.02397 -0.02390 2.65934 D74 -0.45445 -0.00003 0.00000 -0.01747 -0.01757 -0.47202 D75 0.01117 -0.00001 0.00000 -0.02320 -0.02340 -0.01223 D76 -3.12652 -0.00002 0.00000 -0.01670 -0.01706 3.13960 D77 1.93933 0.00001 0.00000 -0.05865 -0.05983 1.87950 D78 -1.20455 -0.00001 0.00000 -0.07553 -0.07648 -1.28104 D79 -0.01002 0.00000 0.00000 -0.03724 -0.03703 -0.04705 D80 3.12928 -0.00001 0.00000 -0.05412 -0.05368 3.07560 D81 -2.68109 0.00001 0.00000 -0.04991 -0.05003 -2.73111 D82 0.45821 -0.00001 0.00000 -0.06680 -0.06668 0.39154 D83 0.01701 -0.00001 0.00000 0.02254 0.02220 0.03921 D84 -3.12277 0.00000 0.00000 0.03588 0.03539 -3.08737 D85 -0.01744 0.00001 0.00000 -0.00016 0.00019 -0.01725 D86 3.12107 0.00002 0.00000 -0.00520 -0.00456 3.11651 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.327577 0.001800 NO RMS Displacement 0.073529 0.001200 NO Predicted change in Energy=-4.680539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786960 -2.269972 0.691327 2 6 0 0.463347 -1.914274 -0.612688 3 6 0 -0.843917 -0.681674 1.417730 4 6 0 0.127993 -1.629163 1.744140 5 1 0 1.657352 -2.911677 0.891068 6 1 0 0.481712 -1.742417 2.778431 7 6 0 -0.924933 -1.503719 -0.965321 8 1 0 -0.908940 -0.771418 -1.818769 9 1 0 -1.469558 -2.409580 -1.352195 10 6 0 -1.692012 -0.911401 0.213824 11 1 0 -2.199401 0.043564 -0.090617 12 1 0 -2.501125 -1.634174 0.517153 13 1 0 -1.275093 -0.021392 2.187339 14 1 0 1.085611 -2.270280 -1.450494 15 6 0 0.588290 0.723247 0.621075 16 1 0 0.916907 0.914579 1.645585 17 6 0 1.337316 0.069461 -0.379448 18 1 0 2.328486 -0.371731 -0.256787 19 6 0 0.923226 0.655392 -1.682734 20 6 0 -0.321942 1.676172 -0.067747 21 8 0 -0.102814 1.599506 -1.462192 22 8 0 -1.167952 2.477971 0.272259 23 8 0 1.279510 0.509568 -2.840940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389856 0.000000 3 C 2.389584 2.711243 0.000000 4 C 1.397601 2.397579 1.396026 0.000000 5 H 1.099666 2.163734 3.392143 2.170603 0.000000 6 H 2.174280 3.395520 2.175770 1.098955 2.512257 7 C 2.502440 1.490043 2.522153 2.909565 3.478035 8 H 3.379693 2.154976 3.238396 3.808579 4.302300 9 H 3.047514 2.127985 3.324089 3.570505 3.880966 10 C 2.866885 2.516834 1.490446 2.483841 3.959547 11 H 3.857750 3.346030 2.153698 3.403103 4.956986 12 H 3.353517 3.184822 2.112968 2.901341 4.366322 13 H 3.397974 3.800701 1.101900 2.179450 4.316631 14 H 2.162542 1.102665 3.804399 3.396137 2.494232 15 C 3.000627 2.914498 2.158629 2.647070 3.798482 16 H 3.326989 3.648002 2.387560 2.665092 3.969608 17 C 2.631045 2.180236 2.924351 2.976140 3.256350 18 H 2.622697 2.446395 3.600585 3.229089 2.866936 19 C 3.769946 2.821289 3.810961 4.194646 4.459528 20 C 4.168681 3.715500 2.835231 3.796131 5.087759 21 O 4.516879 3.659077 3.747928 4.556109 5.383938 22 O 5.151724 4.768237 3.376457 4.551314 6.116664 23 O 4.521654 3.392085 4.905535 5.188750 5.076965 6 7 8 9 10 6 H 0.000000 7 C 4.006408 0.000000 8 H 4.900102 1.124675 0.000000 9 H 4.616777 1.125554 1.793198 0.000000 10 C 3.463072 1.526314 2.182713 2.178634 0.000000 11 H 4.313876 2.187113 2.305645 2.853449 1.123426 12 H 3.744651 2.167748 2.955662 2.271530 1.126531 13 H 2.529364 3.501310 4.092128 4.274290 2.204699 14 H 4.304316 2.205742 2.521992 2.560850 3.511652 15 C 3.277963 3.125040 3.229329 4.235934 2.835085 16 H 2.921020 4.007165 4.263573 5.072665 3.491504 17 C 3.739941 2.817076 2.797211 3.869163 3.238965 18 H 3.808136 3.516839 3.616693 4.447234 4.083764 19 C 5.083937 2.931234 2.326183 3.902400 3.590438 20 C 4.520325 3.358711 3.066161 4.433982 2.941412 21 O 5.430745 3.248502 2.529480 4.237082 3.411632 22 O 5.178220 4.176663 3.872728 5.159261 3.430145 23 O 6.106165 3.525740 2.734058 4.277285 4.492292 11 12 13 14 15 11 H 0.000000 12 H 1.809759 0.000000 13 H 2.459196 2.625593 0.000000 14 H 4.241986 4.140162 4.885104 0.000000 15 C 2.956298 3.887508 2.545558 3.674225 0.000000 16 H 3.672116 4.410492 2.444259 4.444940 1.092803 17 C 3.548586 4.294170 3.663513 2.585514 1.410505 18 H 4.549928 5.051524 4.368326 2.564014 2.235599 19 C 3.558086 4.669882 4.502012 2.939364 2.329018 20 C 2.488129 4.006162 2.979200 4.412219 1.486964 21 O 2.949212 4.486244 4.161805 4.048176 2.363356 22 O 2.668689 4.329787 3.150528 5.531032 2.507013 23 O 4.459177 5.492324 5.664937 3.114240 3.536806 16 17 18 19 20 16 H 0.000000 17 C 2.234217 0.000000 18 H 2.695583 1.091839 0.000000 19 C 3.338402 1.487731 2.250125 0.000000 20 C 2.247282 2.330625 3.354759 2.280486 0.000000 21 O 3.341741 2.363757 3.354101 1.411647 1.413637 22 O 2.945651 3.535819 4.541560 3.393644 1.214175 23 O 4.519339 2.501196 2.924874 1.220510 3.408257 21 22 23 21 O 0.000000 22 O 2.216876 0.000000 23 O 2.236008 4.422295 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 2.256807 -0.883133 -0.576827 2 6 0 1.272696 -1.397114 0.259265 3 6 0 1.471315 1.295508 0.011930 4 6 0 2.356809 0.503398 -0.721111 5 1 0 2.826986 -1.551642 -1.238082 6 1 0 2.988736 0.940989 -1.506531 7 6 0 0.854453 -0.657773 1.483470 8 1 0 -0.224273 -0.872752 1.718049 9 1 0 1.441498 -1.063094 2.354082 10 6 0 1.073194 0.849033 1.377063 11 1 0 0.154475 1.401567 1.712842 12 1 0 1.908863 1.142044 2.073393 13 1 0 1.380585 2.376221 -0.183035 14 1 0 1.056841 -2.478436 0.254845 15 6 0 -0.254830 0.665829 -1.121035 16 1 0 0.120484 1.261996 -1.956464 17 6 0 -0.322921 -0.742258 -1.074375 18 1 0 0.028022 -1.429758 -1.846576 19 6 0 -1.490536 -1.091247 -0.221013 20 6 0 -1.348870 1.184536 -0.257853 21 8 0 -2.068585 0.094246 0.282189 22 8 0 -1.758135 2.279151 0.071601 23 8 0 -2.034645 -2.134373 0.103759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262492 0.8793562 0.6750723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7479497650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 0.026519 0.001289 0.028567 Ang= 4.47 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -5.61D-02 DF= -4.42D-07 DXR= 4.17D-02 DFR= 7.70D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.20D-04 Max=7.55D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-05 Max=2.50D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.14D-06 Max=8.03D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-07 Max=5.72D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.27D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.12D-09 Max=3.46D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.91D-05 DF= -1.62D-13 DXR= 6.91D-05 DFR= 4.77D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.29D-07 Max=9.53D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.24D-08 Max=4.08D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.79D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.88D-09 Max=2.65D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-10 Max=5.07D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.41D-11 Max=1.20D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.53D-11 Max=1.87D-10 NDo= 1 Linear equations converged to 3.558D-11 3.558D-10 after 6 iterations. SCF Done: E(RAM1) = -0.495182591806E-01 a.u. after 5 cycles Convg = 0.8998D-08 23 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583368 -0.001049352 0.003964409 2 6 -0.001450421 0.000297430 -0.003894028 3 6 -0.000813965 -0.002481163 -0.000058936 4 6 -0.000461093 0.002552033 -0.001316095 5 1 0.000071426 -0.000463765 0.000528037 6 1 -0.000131179 -0.000458895 -0.000012857 7 6 -0.001153397 0.001277677 0.002199366 8 1 -0.000796199 -0.000708934 -0.000066886 9 1 0.000083451 -0.000312927 0.001343222 10 6 0.001192974 -0.001462992 -0.002358548 11 1 0.000347580 -0.000503163 -0.000613526 12 1 -0.000735980 0.000988332 -0.000239590 13 1 0.000410152 -0.000387398 0.000533589 14 1 0.000069780 0.000908418 -0.000450599 15 6 0.000713670 -0.001108685 0.000975340 16 1 0.000550321 0.000550066 0.000003846 17 6 -0.001482744 0.001831408 0.000396016 18 1 0.000140679 0.000026483 -0.000108399 19 6 -0.000373940 0.002230301 -0.000660628 20 6 0.007796465 -0.005916561 -0.008277756 21 8 0.004462123 -0.003711450 0.001108687 22 8 -0.009621524 0.008448871 0.007298225 23 8 -0.000401546 -0.000545736 -0.000292889 ------------------------------------------------------------------- Cartesian Forces: Max 0.009621524 RMS 0.002713909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014327139 RMS 0.001374509 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 8 9 16 17 21 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06932 0.00198 0.00310 0.00596 0.00866 Eigenvalues --- 0.01094 0.01311 0.01335 0.01871 0.01949 Eigenvalues --- 0.02574 0.02784 0.02866 0.03242 0.03593 Eigenvalues --- 0.03618 0.03974 0.04049 0.04122 0.04519 Eigenvalues --- 0.04601 0.04649 0.04943 0.04959 0.06652 Eigenvalues --- 0.06812 0.07272 0.07576 0.08210 0.08684 Eigenvalues --- 0.09198 0.09736 0.10233 0.11120 0.11626 Eigenvalues --- 0.12650 0.13875 0.15674 0.17604 0.27730 Eigenvalues --- 0.30626 0.33225 0.35710 0.37055 0.37267 Eigenvalues --- 0.39684 0.40111 0.40141 0.40331 0.40597 Eigenvalues --- 0.41094 0.41763 0.41952 0.43349 0.44988 Eigenvalues --- 0.45542 0.46256 0.53766 0.57819 0.64969 Eigenvalues --- 0.76884 0.97118 1.00217 Eigenvectors required to have negative eigenvalues: R10 R6 D67 R1 D30 1 -0.58058 -0.55558 0.14008 0.13754 0.13677 D1 D29 D13 D4 D35 1 -0.13571 0.13503 0.13495 -0.12951 -0.12819 RFO step: Lambda0=6.171347719D-06 Lambda=-1.39482517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04324958 RMS(Int)= 0.00099251 Iteration 2 RMS(Cart)= 0.00121821 RMS(Int)= 0.00021358 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00021358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62645 0.00344 0.00000 0.00822 0.00827 2.63472 R2 2.64108 -0.00108 0.00000 -0.00170 -0.00159 2.63950 R3 2.07807 0.00042 0.00000 -0.00018 -0.00018 2.07788 R4 2.81577 0.00017 0.00000 -0.00022 -0.00027 2.81551 R5 2.08374 0.00009 0.00000 -0.00057 -0.00057 2.08316 R6 4.12005 0.00104 0.00000 -0.01083 -0.01088 4.10917 R7 2.63811 -0.00161 0.00000 -0.00279 -0.00274 2.63536 R8 2.81653 0.00091 0.00000 -0.00129 -0.00130 2.81524 R9 2.08229 -0.00002 0.00000 0.00042 0.00042 2.08270 R10 4.07922 0.00141 0.00000 0.01435 0.01438 4.09360 R11 2.07672 -0.00001 0.00000 0.00085 0.00085 2.07757 R12 2.12533 -0.00042 0.00000 -0.00088 -0.00088 2.12445 R13 2.12699 -0.00025 0.00000 0.00076 0.00076 2.12775 R14 2.88432 -0.00282 0.00000 -0.00829 -0.00836 2.87596 R15 2.12297 -0.00042 0.00000 0.00051 0.00051 2.12348 R16 2.12884 -0.00017 0.00000 -0.00036 -0.00036 2.12848 R17 2.06510 0.00027 0.00000 0.00005 0.00005 2.06515 R18 2.66547 -0.00023 0.00000 -0.00027 -0.00032 2.66515 R19 2.80995 0.00046 0.00000 0.00288 0.00288 2.81284 R20 2.06328 0.00010 0.00000 0.00107 0.00107 2.06435 R21 2.81140 -0.00018 0.00000 -0.00007 -0.00009 2.81132 R22 2.66763 -0.00284 0.00000 -0.00338 -0.00338 2.66425 R23 2.30643 0.00023 0.00000 -0.00002 -0.00002 2.30641 R24 2.67139 -0.00009 0.00000 -0.00779 -0.00778 2.66361 R25 2.29446 0.01433 0.00000 0.01275 0.01275 2.30721 A1 2.07105 -0.00130 0.00000 -0.00819 -0.00846 2.06259 A2 2.09909 0.00113 0.00000 0.00766 0.00776 2.10685 A3 2.09893 0.00021 0.00000 0.00200 0.00212 2.10106 A4 2.10540 -0.00055 0.00000 -0.01034 -0.01061 2.09478 A5 2.09307 0.00033 0.00000 0.00764 0.00767 2.10073 A6 1.60996 -0.00052 0.00000 0.00241 0.00254 1.61249 A7 2.02076 0.00019 0.00000 -0.00022 0.00004 2.02079 A8 1.71944 0.00094 0.00000 0.01758 0.01728 1.73672 A9 1.72018 -0.00033 0.00000 -0.01244 -0.01224 1.70794 A10 2.07191 0.00028 0.00000 0.01107 0.01073 2.08264 A11 2.11275 -0.00070 0.00000 -0.00935 -0.00934 2.10341 A12 1.63695 -0.00053 0.00000 -0.01397 -0.01391 1.62304 A13 2.01957 0.00039 0.00000 0.00459 0.00479 2.02437 A14 1.75152 0.00079 0.00000 -0.00271 -0.00286 1.74866 A15 1.69853 -0.00020 0.00000 0.00149 0.00158 1.70011 A16 2.05253 0.00092 0.00000 0.00804 0.00778 2.06031 A17 2.10594 -0.00066 0.00000 -0.00469 -0.00457 2.10136 A18 2.11074 -0.00019 0.00000 -0.00201 -0.00189 2.10885 A19 1.92383 0.00008 0.00000 -0.00104 -0.00071 1.92311 A20 1.88643 -0.00018 0.00000 -0.00976 -0.00938 1.87705 A21 1.97397 0.00070 0.00000 0.00863 0.00747 1.98145 A22 1.84428 0.00024 0.00000 0.00816 0.00799 1.85226 A23 1.91846 -0.00046 0.00000 0.00016 0.00039 1.91885 A24 1.91207 -0.00040 0.00000 -0.00642 -0.00596 1.90611 A25 1.97998 -0.00017 0.00000 0.00143 0.00026 1.98024 A26 1.92290 0.00081 0.00000 0.00256 0.00297 1.92587 A27 1.86511 -0.00016 0.00000 0.00399 0.00426 1.86938 A28 1.92571 -0.00059 0.00000 -0.00472 -0.00447 1.92123 A29 1.89652 0.00041 0.00000 0.00700 0.00742 1.90394 A30 1.86917 -0.00031 0.00000 -0.01065 -0.01081 1.85836 A31 1.53826 0.00017 0.00000 0.01812 0.01832 1.55658 A32 1.88856 -0.00012 0.00000 -0.00683 -0.00733 1.88123 A33 1.75373 0.00029 0.00000 -0.00727 -0.00707 1.74665 A34 2.19749 0.00031 0.00000 0.00061 0.00070 2.19820 A35 2.10153 -0.00029 0.00000 -0.00144 -0.00148 2.10005 A36 1.86870 -0.00019 0.00000 -0.00220 -0.00225 1.86645 A37 1.85954 -0.00027 0.00000 0.00951 0.00896 1.86850 A38 1.57905 -0.00012 0.00000 -0.01031 -0.01009 1.56896 A39 1.72446 0.00033 0.00000 0.00837 0.00857 1.73302 A40 2.20146 0.00018 0.00000 -0.00178 -0.00165 2.19980 A41 1.86611 0.00040 0.00000 0.00197 0.00189 1.86799 A42 2.10625 -0.00056 0.00000 -0.00325 -0.00328 2.10297 A43 1.90588 -0.00064 0.00000 -0.00285 -0.00293 1.90295 A44 2.35040 0.00031 0.00000 0.00357 0.00357 2.35397 A45 2.02677 0.00033 0.00000 -0.00053 -0.00052 2.02625 A46 1.90425 -0.00131 0.00000 -0.00072 -0.00075 1.90350 A47 2.37460 -0.00330 0.00000 -0.02214 -0.02213 2.35248 A48 2.00430 0.00461 0.00000 0.02289 0.02290 2.02720 A49 1.87869 0.00175 0.00000 0.00493 0.00489 1.88358 D1 -0.57957 -0.00006 0.00000 -0.01302 -0.01273 -0.59230 D2 2.95439 0.00000 0.00000 -0.00442 -0.00430 2.95009 D3 1.18794 0.00064 0.00000 0.00745 0.00729 1.19523 D4 2.74127 -0.00030 0.00000 -0.02240 -0.02216 2.71911 D5 -0.00796 -0.00024 0.00000 -0.01380 -0.01373 -0.02169 D6 -1.77440 0.00040 0.00000 -0.00194 -0.00214 -1.77655 D7 0.02274 0.00002 0.00000 -0.01297 -0.01290 0.00983 D8 -2.94161 -0.00034 0.00000 -0.02123 -0.02123 -2.96283 D9 2.98510 0.00036 0.00000 -0.00298 -0.00290 2.98219 D10 0.02075 0.00000 0.00000 -0.01125 -0.01123 0.00952 D11 2.61777 0.00025 0.00000 0.07375 0.07354 2.69131 D12 -1.65774 0.00048 0.00000 0.07747 0.07743 -1.58031 D13 0.46232 0.00029 0.00000 0.06808 0.06812 0.53044 D14 -0.90071 0.00023 0.00000 0.06731 0.06727 -0.83344 D15 1.10697 0.00046 0.00000 0.07102 0.07116 1.17813 D16 -3.05617 0.00027 0.00000 0.06163 0.06185 -2.99431 D17 0.91188 0.00041 0.00000 0.06242 0.06252 0.97441 D18 2.91956 0.00063 0.00000 0.06613 0.06641 2.98598 D19 -1.24357 0.00045 0.00000 0.05675 0.05710 -1.18647 D20 -1.10009 0.00004 0.00000 0.03436 0.03438 -1.06571 D21 1.13641 0.00012 0.00000 0.03080 0.03087 1.16728 D22 -3.03192 -0.00044 0.00000 0.02644 0.02649 -3.00543 D23 1.01924 -0.00049 0.00000 0.02670 0.02654 1.04578 D24 -3.02744 -0.00041 0.00000 0.02315 0.02302 -3.00441 D25 -0.91258 -0.00097 0.00000 0.01879 0.01864 -0.89394 D26 3.07624 -0.00015 0.00000 0.02776 0.02772 3.10395 D27 -0.97044 -0.00007 0.00000 0.02421 0.02420 -0.94624 D28 1.14442 -0.00062 0.00000 0.01985 0.01982 1.16424 D29 0.61810 0.00005 0.00000 -0.01075 -0.01096 0.60714 D30 -2.70126 0.00037 0.00000 -0.00275 -0.00288 -2.70413 D31 -2.95765 0.00009 0.00000 0.00694 0.00675 -2.95090 D32 0.00619 0.00041 0.00000 0.01494 0.01482 0.02101 D33 -1.19680 -0.00061 0.00000 -0.00176 -0.00160 -1.19840 D34 1.76703 -0.00030 0.00000 0.00624 0.00648 1.77352 D35 -0.68373 -0.00006 0.00000 0.06634 0.06627 -0.61746 D36 -2.85238 0.00021 0.00000 0.06952 0.06967 -2.78271 D37 1.40595 0.00024 0.00000 0.07858 0.07856 1.48452 D38 2.86934 0.00017 0.00000 0.05312 0.05290 2.92224 D39 0.70070 0.00044 0.00000 0.05629 0.05630 0.75700 D40 -1.32416 0.00047 0.00000 0.06535 0.06520 -1.25896 D41 1.06470 -0.00014 0.00000 0.05147 0.05118 1.11589 D42 -1.10394 0.00012 0.00000 0.05465 0.05459 -1.04935 D43 -3.12880 0.00016 0.00000 0.06371 0.06348 -3.06532 D44 -1.25727 0.00061 0.00000 0.03501 0.03490 -1.22237 D45 0.96581 0.00098 0.00000 0.04128 0.04122 1.00703 D46 2.92109 0.00085 0.00000 0.03346 0.03337 2.95446 D47 2.92975 0.00031 0.00000 0.02756 0.02774 2.95749 D48 -1.13035 0.00068 0.00000 0.03383 0.03406 -1.09630 D49 0.82492 0.00055 0.00000 0.02601 0.02621 0.85113 D50 0.87177 -0.00024 0.00000 0.02301 0.02300 0.89477 D51 3.09485 0.00013 0.00000 0.02928 0.02931 3.12417 D52 -1.23306 0.00000 0.00000 0.02146 0.02146 -1.21159 D53 0.14562 -0.00043 0.00000 -0.08796 -0.08802 0.05760 D54 2.31274 0.00006 0.00000 -0.08718 -0.08738 2.22536 D55 -1.92607 -0.00041 0.00000 -0.09861 -0.09864 -2.02471 D56 -2.01279 -0.00070 0.00000 -0.09294 -0.09280 -2.10559 D57 0.15433 -0.00020 0.00000 -0.09216 -0.09216 0.06217 D58 2.19871 -0.00067 0.00000 -0.10359 -0.10342 2.09529 D59 2.25116 -0.00049 0.00000 -0.09919 -0.09923 2.15193 D60 -1.86490 0.00001 0.00000 -0.09841 -0.09859 -1.96350 D61 0.17947 -0.00046 0.00000 -0.10985 -0.10986 0.06962 D62 0.08093 -0.00030 0.00000 -0.04633 -0.04635 0.03458 D63 -1.71943 0.00000 0.00000 -0.03960 -0.03950 -1.75893 D64 1.91190 0.00012 0.00000 -0.03249 -0.03245 1.87946 D65 1.84888 -0.00002 0.00000 -0.02754 -0.02764 1.82123 D66 0.04852 0.00028 0.00000 -0.02080 -0.02079 0.02773 D67 -2.60333 0.00040 0.00000 -0.01369 -0.01374 -2.61707 D68 -1.79594 -0.00049 0.00000 -0.03420 -0.03428 -1.83021 D69 2.68689 -0.00020 0.00000 -0.02747 -0.02742 2.65947 D70 0.03504 -0.00007 0.00000 -0.02036 -0.02037 0.01467 D71 -1.98277 0.00005 0.00000 0.02225 0.02260 -1.96017 D72 1.16906 0.00002 0.00000 0.01787 0.01818 1.18724 D73 2.65934 -0.00026 0.00000 0.00554 0.00556 2.66489 D74 -0.47202 -0.00029 0.00000 0.00116 0.00114 -0.47088 D75 -0.01223 -0.00002 0.00000 0.01103 0.01097 -0.00126 D76 3.13960 -0.00006 0.00000 0.00665 0.00655 -3.13703 D77 1.87950 0.00010 0.00000 0.03749 0.03709 1.91659 D78 -1.28104 0.00030 0.00000 0.05042 0.05011 -1.23093 D79 -0.04705 0.00015 0.00000 0.02346 0.02352 -0.02353 D80 3.07560 0.00036 0.00000 0.03639 0.03654 3.11214 D81 -2.73111 0.00004 0.00000 0.02971 0.02967 -2.70144 D82 0.39154 0.00024 0.00000 0.04264 0.04269 0.43422 D83 0.03921 -0.00015 0.00000 -0.01642 -0.01653 0.02268 D84 -3.08737 -0.00031 0.00000 -0.02672 -0.02686 -3.11424 D85 -0.01725 0.00010 0.00000 0.00363 0.00374 -0.01351 D86 3.11651 0.00008 0.00000 0.00671 0.00697 3.12348 Item Value Threshold Converged? Maximum Force 0.014327 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.198028 0.001800 NO RMS Displacement 0.043243 0.001200 NO Predicted change in Energy=-8.343869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800864 -2.262950 0.699946 2 6 0 0.481088 -1.916188 -0.612069 3 6 0 -0.857792 -0.685358 1.398242 4 6 0 0.115828 -1.624772 1.736477 5 1 0 1.673934 -2.895213 0.916843 6 1 0 0.448492 -1.741440 2.777826 7 6 0 -0.918929 -1.549560 -0.966106 8 1 0 -0.927792 -0.876210 -1.866310 9 1 0 -1.448904 -2.493338 -1.276253 10 6 0 -1.683941 -0.898129 0.176936 11 1 0 -2.134101 0.073262 -0.164316 12 1 0 -2.544242 -1.563183 0.470588 13 1 0 -1.295292 -0.030419 2.169160 14 1 0 1.113765 -2.256267 -1.448292 15 6 0 0.602199 0.720285 0.633273 16 1 0 0.948486 0.892879 1.655316 17 6 0 1.328038 0.074086 -0.388797 18 1 0 2.324460 -0.363022 -0.291674 19 6 0 0.887187 0.668963 -1.679137 20 6 0 -0.301683 1.699769 -0.029457 21 8 0 -0.109698 1.632785 -1.424236 22 8 0 -1.127084 2.509880 0.361800 23 8 0 1.194138 0.510729 -2.849760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394233 0.000000 3 C 2.393231 2.710883 0.000000 4 C 1.396761 2.394578 1.394575 0.000000 5 H 1.099568 2.172312 3.394825 2.171062 0.000000 6 H 2.171111 3.394553 2.173693 1.099403 2.509215 7 C 2.498469 1.489901 2.518079 2.894880 3.475516 8 H 3.390718 2.153977 3.270875 3.824861 4.311761 9 H 3.003315 2.121111 3.281939 3.504188 3.837093 10 C 2.882800 2.519191 1.489759 2.489849 3.976321 11 H 3.849527 3.316264 2.155471 3.399781 4.947916 12 H 3.425203 3.232550 2.115474 2.946564 4.445948 13 H 3.396565 3.800906 1.102119 2.172656 4.311803 14 H 2.170917 1.102363 3.802308 3.396677 2.513146 15 C 2.990586 2.918310 2.166237 2.636837 3.781647 16 H 3.300573 3.640103 2.412376 2.653012 3.926991 17 C 2.631541 2.174480 2.923716 2.978650 3.262066 18 H 2.629521 2.431666 3.617519 3.253223 2.880224 19 C 3.776719 2.826050 3.788060 4.186005 4.478999 20 C 4.177413 3.745305 2.834856 3.787533 5.090422 21 O 4.529683 3.688340 3.728245 4.544518 5.400440 22 O 5.158608 4.808816 3.369907 4.530995 6.113003 23 O 4.521988 3.377222 4.866884 5.172687 5.100779 6 7 8 9 10 6 H 0.000000 7 C 3.990450 0.000000 8 H 4.920445 1.124209 0.000000 9 H 4.538835 1.125958 1.798563 0.000000 10 C 3.467431 1.521891 2.178783 2.170644 0.000000 11 H 4.314989 2.180152 2.292044 2.879816 1.123698 12 H 3.783065 2.169313 2.923343 2.261948 1.126342 13 H 2.517707 3.504188 4.139497 4.237976 2.207471 14 H 4.309027 2.205399 2.499450 2.579355 3.508998 15 C 3.268459 3.166077 3.337302 4.263882 2.837947 16 H 2.906830 4.040371 4.364853 5.080161 3.510412 17 C 3.754629 2.831673 2.859174 3.884669 3.215163 18 H 3.852418 3.518850 3.649655 4.443638 4.071021 19 C 5.085963 2.948273 2.390971 3.952187 3.537157 20 C 4.503945 3.437505 3.225168 4.522473 2.949967 21 O 5.417961 3.315427 2.675774 4.340537 3.383418 22 O 5.137445 4.276180 4.058300 5.274370 3.458148 23 O 6.107208 3.501142 2.719074 4.299536 4.407846 11 12 13 14 15 11 H 0.000000 12 H 1.802573 0.000000 13 H 2.481826 2.606605 0.000000 14 H 4.198087 4.188494 4.883023 0.000000 15 C 2.922691 3.891116 2.554012 3.668034 0.000000 16 H 3.672216 4.431136 2.480132 4.424570 1.092829 17 C 3.469409 4.291124 3.665505 2.568849 1.410334 18 H 4.481666 5.072050 4.389639 2.527435 2.235008 19 C 3.431869 4.623689 4.479034 2.943059 2.330471 20 C 2.453868 3.990735 2.968960 4.434727 1.488489 21 O 2.849161 4.442023 4.133325 4.077029 2.360677 22 O 2.688492 4.313932 3.122173 5.569021 2.503351 23 O 4.298856 5.413068 5.628469 3.102715 3.539185 16 17 18 19 20 16 H 0.000000 17 C 2.234475 0.000000 18 H 2.694691 1.092407 0.000000 19 C 3.342525 1.487686 2.248511 0.000000 20 C 2.247766 2.329798 3.349699 2.279784 0.000000 21 O 3.339289 2.359823 3.345305 1.409860 1.409522 22 O 2.931870 3.538942 4.538033 3.407592 1.220922 23 O 4.527924 2.502984 2.929996 1.220498 3.406671 21 22 23 21 O 0.000000 22 O 2.234792 0.000000 23 O 2.234081 4.438332 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 2.283303 -0.780870 -0.635773 2 6 0 1.327244 -1.376737 0.185676 3 6 0 1.415252 1.330733 0.081983 4 6 0 2.325297 0.614022 -0.694536 5 1 0 2.875509 -1.385145 -1.338051 6 1 0 2.943801 1.120679 -1.449147 7 6 0 0.925443 -0.718725 1.460581 8 1 0 -0.115475 -1.031816 1.747473 9 1 0 1.603458 -1.106965 2.271351 10 6 0 1.016950 0.799749 1.415697 11 1 0 0.042778 1.254752 1.742283 12 1 0 1.793994 1.143933 2.154877 13 1 0 1.288118 2.415796 -0.063420 14 1 0 1.139158 -2.461285 0.125818 15 6 0 -0.277964 0.689262 -1.107185 16 1 0 0.083294 1.312125 -1.929261 17 6 0 -0.308361 -0.720616 -1.088162 18 1 0 0.047063 -1.381903 -1.881715 19 6 0 -1.456226 -1.120090 -0.230237 20 6 0 -1.395608 1.158850 -0.243495 21 8 0 -2.076983 0.039894 0.276523 22 8 0 -1.826145 2.252469 0.087087 23 8 0 -1.951081 -2.184067 0.105452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201767 0.8798148 0.6748039 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4872751867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.014892 -0.001714 -0.015718 Ang= -2.49 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -8.06D-02 DF= -4.02D-07 DXR= 6.11D-02 DFR= 1.83D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.68D-05 Max=5.67D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.70D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.27D-06 Max=8.50D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-06 Max=2.61D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.77D-07 Max=4.47D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.92D-08 Max=7.89D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.62D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.92D-09 Max=4.01D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 3.12D-04 DF= -1.54D-12 DXR= 3.12D-04 DFR= 9.70D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.07D-07 Max=8.85D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.04D-08 Max=3.62D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.51D-09 Max=8.41D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.87D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.92D-10 Max=4.75D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.83D-11 Max=9.81D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.66D-11 Max=3.53D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-12 Max=6.63D-11 NDo= 1 Linear equations converged to 3.077D-11 3.077D-10 after 7 iterations. SCF Done: E(RAM1) = -0.503275251855E-01 a.u. after 5 cycles Convg = 0.6284D-08 25 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179986 -0.000138150 -0.000072949 2 6 0.000029723 -0.000050678 -0.000044308 3 6 -0.000153440 -0.000205017 0.000066664 4 6 0.000335113 0.000072251 0.000020773 5 1 0.000000417 0.000020937 -0.000005295 6 1 -0.000051440 -0.000047427 0.000029585 7 6 0.000111582 -0.000041840 -0.000091884 8 1 -0.000103579 -0.000179123 -0.000168163 9 1 0.000099025 -0.000152192 0.000267793 10 6 0.000036232 0.000086970 0.000021780 11 1 0.000273121 0.000147375 0.000000635 12 1 -0.000229744 0.000244114 -0.000100708 13 1 -0.000124590 -0.000036590 -0.000010925 14 1 0.000066256 0.000240393 -0.000023602 15 6 0.000112727 -0.000175471 0.000036694 16 1 0.000055528 -0.000017034 -0.000046323 17 6 -0.000208132 0.000025872 0.000161874 18 1 0.000046711 0.000131422 -0.000039448 19 6 -0.000002438 0.000051805 0.000048586 20 6 -0.000358840 0.000614042 0.000253295 21 8 -0.000137990 0.000147754 0.000142036 22 8 0.000498507 -0.000613713 -0.000442868 23 8 -0.000114763 -0.000125703 -0.000003243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614042 RMS 0.000186137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886150 RMS 0.000100376 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 15 17 18 21 22 25 26 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 --- -0.06904 0.00163 0.00397 0.00820 0.00883 Eigenvalues --- 0.01073 0.01265 0.01341 0.01874 0.01941 Eigenvalues --- 0.02590 0.02762 0.02862 0.03236 0.03594 Eigenvalues --- 0.03611 0.03984 0.04045 0.04112 0.04515 Eigenvalues --- 0.04602 0.04659 0.04948 0.04969 0.06663 Eigenvalues --- 0.06808 0.07265 0.07568 0.08209 0.08703 Eigenvalues --- 0.09199 0.09756 0.10253 0.11156 0.11599 Eigenvalues --- 0.12625 0.13834 0.15697 0.17527 0.27756 Eigenvalues --- 0.30584 0.33149 0.35670 0.37022 0.37342 Eigenvalues --- 0.39728 0.40111 0.40141 0.40319 0.40609 Eigenvalues --- 0.41098 0.41758 0.41977 0.43352 0.45059 Eigenvalues --- 0.45713 0.46190 0.53608 0.57810 0.64972 Eigenvalues --- 0.76849 0.97250 1.00498 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D30 1 0.57568 0.55849 -0.14082 -0.13750 -0.13649 D1 D29 D13 D4 D35 1 0.13647 -0.13482 -0.13477 0.13186 0.12898 RFO step: Lambda0=2.134562906D-08 Lambda=-2.11449602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03162987 RMS(Int)= 0.00050522 Iteration 2 RMS(Cart)= 0.00062687 RMS(Int)= 0.00010962 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 -0.00001 0.00000 0.00007 0.00012 2.63484 R2 2.63950 0.00004 0.00000 -0.00012 -0.00001 2.63949 R3 2.07788 -0.00001 0.00000 -0.00015 -0.00015 2.07773 R4 2.81551 -0.00014 0.00000 -0.00037 -0.00039 2.81512 R5 2.08316 -0.00002 0.00000 -0.00024 -0.00024 2.08292 R6 4.10917 -0.00002 0.00000 -0.01260 -0.01261 4.09656 R7 2.63536 0.00016 0.00000 0.00016 0.00022 2.63558 R8 2.81524 -0.00001 0.00000 0.00041 0.00039 2.81563 R9 2.08270 0.00002 0.00000 0.00026 0.00026 2.08296 R10 4.09360 -0.00001 0.00000 0.01117 0.01115 4.10475 R11 2.07757 0.00002 0.00000 0.00011 0.00011 2.07768 R12 2.12445 0.00003 0.00000 -0.00036 -0.00036 2.12408 R13 2.12775 0.00001 0.00000 0.00041 0.00041 2.12816 R14 2.87596 0.00010 0.00000 0.00144 0.00139 2.87735 R15 2.12348 0.00002 0.00000 0.00072 0.00072 2.12420 R16 2.12848 0.00001 0.00000 -0.00037 -0.00037 2.12811 R17 2.06515 -0.00003 0.00000 -0.00072 -0.00072 2.06443 R18 2.66515 -0.00021 0.00000 -0.00069 -0.00075 2.66440 R19 2.81284 0.00007 0.00000 -0.00105 -0.00104 2.81180 R20 2.06435 -0.00001 0.00000 0.00040 0.00040 2.06475 R21 2.81132 0.00001 0.00000 0.00146 0.00145 2.81277 R22 2.66425 0.00004 0.00000 -0.00051 -0.00052 2.66373 R23 2.30641 -0.00001 0.00000 0.00031 0.00031 2.30672 R24 2.66361 -0.00018 0.00000 0.00130 0.00130 2.66491 R25 2.30721 -0.00089 0.00000 -0.00275 -0.00275 2.30445 A1 2.06259 0.00004 0.00000 -0.00016 -0.00032 2.06228 A2 2.10685 -0.00002 0.00000 0.00020 0.00027 2.10712 A3 2.10106 -0.00002 0.00000 -0.00028 -0.00020 2.10085 A4 2.09478 0.00002 0.00000 -0.00707 -0.00727 2.08751 A5 2.10073 0.00003 0.00000 0.00293 0.00299 2.10372 A6 1.61249 0.00007 0.00000 0.00888 0.00891 1.62141 A7 2.02079 -0.00004 0.00000 0.00102 0.00113 2.02192 A8 1.73672 -0.00010 0.00000 0.00597 0.00589 1.74261 A9 1.70794 -0.00001 0.00000 -0.00700 -0.00695 1.70099 A10 2.08264 0.00004 0.00000 0.00761 0.00741 2.09005 A11 2.10341 0.00003 0.00000 0.00191 0.00196 2.10537 A12 1.62304 0.00005 0.00000 -0.00395 -0.00390 1.61913 A13 2.02437 -0.00004 0.00000 -0.00442 -0.00435 2.02002 A14 1.74866 -0.00013 0.00000 -0.01003 -0.01012 1.73855 A15 1.70011 0.00002 0.00000 0.00152 0.00156 1.70167 A16 2.06031 -0.00007 0.00000 0.00067 0.00052 2.06083 A17 2.10136 0.00005 0.00000 0.00081 0.00088 2.10224 A18 2.10885 0.00002 0.00000 -0.00112 -0.00105 2.10780 A19 1.92311 -0.00006 0.00000 0.00094 0.00114 1.92425 A20 1.87705 -0.00003 0.00000 -0.00493 -0.00476 1.87229 A21 1.98145 0.00003 0.00000 -0.00031 -0.00093 1.98052 A22 1.85226 0.00002 0.00000 0.00327 0.00318 1.85544 A23 1.91885 0.00003 0.00000 0.00196 0.00213 1.92099 A24 1.90611 0.00001 0.00000 -0.00085 -0.00067 1.90544 A25 1.98024 -0.00003 0.00000 0.00205 0.00144 1.98168 A26 1.92587 -0.00003 0.00000 -0.00280 -0.00260 1.92326 A27 1.86938 0.00002 0.00000 0.00408 0.00425 1.87363 A28 1.92123 0.00003 0.00000 -0.00072 -0.00055 1.92068 A29 1.90394 0.00002 0.00000 0.00101 0.00119 1.90513 A30 1.85836 -0.00002 0.00000 -0.00383 -0.00392 1.85444 A31 1.55658 0.00007 0.00000 0.00979 0.00991 1.56649 A32 1.88123 0.00001 0.00000 -0.00714 -0.00743 1.87380 A33 1.74665 -0.00008 0.00000 -0.01113 -0.01102 1.73563 A34 2.19820 -0.00002 0.00000 0.00026 0.00032 2.19851 A35 2.10005 0.00003 0.00000 0.00193 0.00192 2.10197 A36 1.86645 -0.00002 0.00000 0.00134 0.00129 1.86774 A37 1.86850 0.00006 0.00000 0.00860 0.00833 1.87683 A38 1.56896 0.00002 0.00000 -0.00277 -0.00265 1.56631 A39 1.73302 -0.00010 0.00000 0.00261 0.00271 1.73573 A40 2.19980 -0.00003 0.00000 -0.00130 -0.00127 2.19854 A41 1.86799 0.00000 0.00000 -0.00084 -0.00085 1.86715 A42 2.10297 0.00003 0.00000 -0.00190 -0.00194 2.10103 A43 1.90295 0.00002 0.00000 0.00036 0.00033 1.90328 A44 2.35397 -0.00002 0.00000 -0.00103 -0.00102 2.35295 A45 2.02625 0.00000 0.00000 0.00069 0.00070 2.02695 A46 1.90350 0.00007 0.00000 -0.00047 -0.00048 1.90302 A47 2.35248 0.00015 0.00000 0.00461 0.00460 2.35708 A48 2.02720 -0.00022 0.00000 -0.00411 -0.00412 2.02308 A49 1.88358 -0.00007 0.00000 -0.00013 -0.00015 1.88342 D1 -0.59230 -0.00001 0.00000 -0.01265 -0.01256 -0.60486 D2 2.95009 -0.00005 0.00000 -0.00393 -0.00391 2.94618 D3 1.19523 -0.00008 0.00000 -0.00155 -0.00165 1.19358 D4 2.71911 0.00002 0.00000 -0.01099 -0.01090 2.70821 D5 -0.02169 -0.00002 0.00000 -0.00227 -0.00225 -0.02393 D6 -1.77655 -0.00005 0.00000 0.00011 0.00001 -1.77654 D7 0.00983 -0.00001 0.00000 -0.00647 -0.00646 0.00337 D8 -2.96283 -0.00002 0.00000 -0.00873 -0.00873 -2.97156 D9 2.98219 -0.00003 0.00000 -0.00807 -0.00807 2.97412 D10 0.00952 -0.00005 0.00000 -0.01034 -0.01034 -0.00081 D11 2.69131 0.00009 0.00000 0.05337 0.05327 2.74458 D12 -1.58031 0.00007 0.00000 0.05501 0.05499 -1.52531 D13 0.53044 0.00008 0.00000 0.05030 0.05027 0.58071 D14 -0.83344 0.00014 0.00000 0.04557 0.04554 -0.78790 D15 1.17813 0.00012 0.00000 0.04720 0.04726 1.22539 D16 -2.99431 0.00013 0.00000 0.04250 0.04254 -2.95177 D17 0.97441 0.00007 0.00000 0.04104 0.04106 1.01547 D18 2.98598 0.00005 0.00000 0.04267 0.04278 3.02876 D19 -1.18647 0.00006 0.00000 0.03796 0.03806 -1.14840 D20 -1.06571 0.00006 0.00000 0.03135 0.03138 -1.03433 D21 1.16728 0.00005 0.00000 0.03091 0.03096 1.19825 D22 -3.00543 0.00007 0.00000 0.02870 0.02874 -2.97669 D23 1.04578 0.00008 0.00000 0.02695 0.02685 1.07263 D24 -3.00441 0.00007 0.00000 0.02652 0.02644 -2.97798 D25 -0.89394 0.00010 0.00000 0.02431 0.02421 -0.86972 D26 3.10395 0.00001 0.00000 0.02764 0.02762 3.13158 D27 -0.94624 0.00001 0.00000 0.02720 0.02721 -0.91903 D28 1.16424 0.00003 0.00000 0.02499 0.02499 1.18922 D29 0.60714 -0.00005 0.00000 -0.01105 -0.01115 0.59599 D30 -2.70413 -0.00004 0.00000 -0.00858 -0.00868 -2.71281 D31 -2.95090 0.00000 0.00000 0.00182 0.00182 -2.94908 D32 0.02101 0.00001 0.00000 0.00429 0.00429 0.02530 D33 -1.19840 0.00006 0.00000 0.00150 0.00159 -1.19681 D34 1.77352 0.00008 0.00000 0.00397 0.00406 1.77757 D35 -0.61746 0.00012 0.00000 0.04916 0.04918 -0.56828 D36 -2.78271 0.00011 0.00000 0.05077 0.05086 -2.73185 D37 1.48452 0.00014 0.00000 0.05448 0.05449 1.53901 D38 2.92224 0.00005 0.00000 0.03555 0.03552 2.95776 D39 0.75700 0.00005 0.00000 0.03715 0.03720 0.79420 D40 -1.25896 0.00008 0.00000 0.04086 0.04083 -1.21813 D41 1.11589 0.00011 0.00000 0.04059 0.04047 1.15636 D42 -1.04935 0.00011 0.00000 0.04219 0.04215 -1.00721 D43 -3.06532 0.00013 0.00000 0.04590 0.04578 -3.01954 D44 -1.22237 0.00001 0.00000 0.02697 0.02691 -1.19546 D45 1.00703 0.00002 0.00000 0.02947 0.02941 1.03644 D46 2.95446 -0.00002 0.00000 0.02405 0.02403 2.97849 D47 2.95749 -0.00002 0.00000 0.02176 0.02184 2.97933 D48 -1.09630 0.00000 0.00000 0.02426 0.02434 -1.07195 D49 0.85113 -0.00005 0.00000 0.01883 0.01896 0.87010 D50 0.89477 0.00006 0.00000 0.02840 0.02840 0.92317 D51 3.12417 0.00007 0.00000 0.03090 0.03090 -3.12812 D52 -1.21159 0.00002 0.00000 0.02548 0.02552 -1.18607 D53 0.05760 -0.00012 0.00000 -0.06463 -0.06463 -0.00703 D54 2.22536 -0.00015 0.00000 -0.06737 -0.06743 2.15793 D55 -2.02471 -0.00015 0.00000 -0.07181 -0.07178 -2.09649 D56 -2.10559 -0.00009 0.00000 -0.06715 -0.06709 -2.17267 D57 0.06217 -0.00012 0.00000 -0.06988 -0.06988 -0.00771 D58 2.09529 -0.00011 0.00000 -0.07433 -0.07423 2.02105 D59 2.15193 -0.00013 0.00000 -0.07171 -0.07174 2.08019 D60 -1.96350 -0.00016 0.00000 -0.07444 -0.07454 -2.03803 D61 0.06962 -0.00016 0.00000 -0.07889 -0.07889 -0.00927 D62 0.03458 -0.00005 0.00000 -0.03524 -0.03523 -0.00065 D63 -1.75893 -0.00011 0.00000 -0.03795 -0.03789 -1.79681 D64 1.87946 -0.00014 0.00000 -0.02917 -0.02915 1.85031 D65 1.82123 0.00004 0.00000 -0.02791 -0.02797 1.79326 D66 0.02773 -0.00001 0.00000 -0.03063 -0.03063 -0.00290 D67 -2.61707 -0.00005 0.00000 -0.02185 -0.02189 -2.63896 D68 -1.83021 0.00004 0.00000 -0.02028 -0.02030 -1.85051 D69 2.65947 -0.00001 0.00000 -0.02299 -0.02296 2.63651 D70 0.01467 -0.00005 0.00000 -0.01421 -0.01422 0.00045 D71 -1.96017 0.00007 0.00000 0.02310 0.02331 -1.93686 D72 1.18724 -0.00002 0.00000 0.01468 0.01484 1.20208 D73 2.66489 0.00003 0.00000 0.01781 0.01783 2.68273 D74 -0.47088 -0.00006 0.00000 0.00939 0.00936 -0.46151 D75 -0.00126 0.00004 0.00000 0.01126 0.01122 0.00996 D76 -3.13703 -0.00004 0.00000 0.00284 0.00275 -3.13428 D77 1.91659 0.00006 0.00000 0.02288 0.02267 1.93926 D78 -1.23093 0.00010 0.00000 0.02542 0.02525 -1.20568 D79 -0.02353 0.00004 0.00000 0.01276 0.01280 -0.01073 D80 3.11214 0.00008 0.00000 0.01530 0.01538 3.12752 D81 -2.70144 0.00002 0.00000 0.02077 0.02075 -2.68070 D82 0.43422 0.00007 0.00000 0.02331 0.02333 0.45755 D83 0.02268 -0.00001 0.00000 -0.00565 -0.00572 0.01696 D84 -3.11424 -0.00004 0.00000 -0.00765 -0.00775 -3.12199 D85 -0.01351 -0.00002 0.00000 -0.00325 -0.00317 -0.01668 D86 3.12348 0.00005 0.00000 0.00344 0.00351 3.12700 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.139323 0.001800 NO RMS Displacement 0.031628 0.001200 NO Predicted change in Energy=-1.172787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805312 -2.262138 0.707040 2 6 0 0.496376 -1.917863 -0.608290 3 6 0 -0.863902 -0.687539 1.388336 4 6 0 0.106348 -1.627105 1.736171 5 1 0 1.680565 -2.887959 0.933207 6 1 0 0.423640 -1.747175 2.781983 7 6 0 -0.908076 -1.576663 -0.969247 8 1 0 -0.928474 -0.946009 -1.899447 9 1 0 -1.430131 -2.540158 -1.228879 10 6 0 -1.670166 -0.880924 0.150376 11 1 0 -2.069605 0.105817 -0.210658 12 1 0 -2.567800 -1.501826 0.427767 13 1 0 -1.311694 -0.032968 2.153837 14 1 0 1.139091 -2.250105 -1.439825 15 6 0 0.614224 0.718542 0.642505 16 1 0 0.974233 0.873698 1.662194 17 6 0 1.319395 0.076354 -0.395884 18 1 0 2.322346 -0.350775 -0.321949 19 6 0 0.847724 0.672956 -1.675372 20 6 0 -0.292695 1.710564 0.004258 21 8 0 -0.133964 1.644994 -1.395454 22 8 0 -1.104134 2.524939 0.411018 23 8 0 1.120411 0.507936 -2.853687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394295 0.000000 3 C 2.393701 2.711193 0.000000 4 C 1.396757 2.394401 1.394689 0.000000 5 H 1.099486 2.172464 3.394599 2.170867 0.000000 6 H 2.171693 3.395346 2.173210 1.099461 2.509825 7 C 2.493093 1.489695 2.520058 2.889790 3.469854 8 H 3.395877 2.154479 3.298559 3.840893 4.313024 9 H 2.970233 2.117501 3.256168 3.462073 3.804210 10 C 2.888878 2.518873 1.489968 2.495502 3.983517 11 H 3.835952 3.292059 2.154046 3.395281 4.933041 12 H 3.468999 3.261238 2.118731 2.979711 4.497270 13 H 3.397666 3.801485 1.102257 2.174065 4.312137 14 H 2.172690 1.102234 3.801591 3.397299 2.516214 15 C 2.987496 2.920447 2.172139 2.637443 3.772061 16 H 3.282426 3.629911 2.427179 2.648153 3.896202 17 C 2.636146 2.167805 2.921261 2.986455 3.268650 18 H 2.648304 2.423205 3.631895 3.282609 2.902516 19 C 3.780537 2.823908 3.763897 4.180735 4.492040 20 C 4.181134 3.763420 2.827163 3.781375 5.089510 21 O 4.535240 3.702824 3.704458 4.535576 5.409514 22 O 5.162337 4.831057 3.366435 4.523359 6.109558 23 O 4.522319 3.363886 4.833366 5.162705 5.117269 6 7 8 9 10 6 H 0.000000 7 C 3.984253 0.000000 8 H 4.938204 1.124016 0.000000 9 H 4.489132 1.126176 1.800730 0.000000 10 C 3.472718 1.522626 2.180853 2.170948 0.000000 11 H 4.313438 2.180676 2.293584 2.906352 1.124080 12 H 3.814609 2.170698 2.900387 2.262056 1.126149 13 H 2.518821 3.507072 4.172482 4.212219 2.204855 14 H 4.311436 2.205870 2.487316 2.594134 3.506469 15 C 3.270085 3.191099 3.407663 4.277919 2.831770 16 H 2.902767 4.058551 4.429098 5.078748 3.515272 17 C 3.771800 2.832462 2.891166 3.885860 3.186261 18 H 3.897360 3.515313 3.662053 4.438131 4.055157 19 C 5.089685 2.939768 2.413740 3.963847 3.476733 20 C 4.492756 3.483141 3.329518 4.569795 2.938467 21 O 5.410057 3.340655 2.756547 4.384437 3.336131 22 O 5.119232 4.332057 4.173319 5.333924 3.462403 23 O 6.109975 3.465751 2.687464 4.293733 4.329048 11 12 13 14 15 11 H 0.000000 12 H 1.800083 0.000000 13 H 2.486870 2.591266 0.000000 14 H 4.166168 4.217685 4.882259 0.000000 15 C 2.882058 3.886055 2.560870 3.663940 0.000000 16 H 3.655429 4.439923 2.507832 4.405434 1.092449 17 C 3.394186 4.275434 3.665469 2.556313 1.409938 18 H 4.417023 5.079421 4.408714 2.501439 2.234119 19 C 3.313283 4.562749 4.452444 2.946976 2.330054 20 C 2.403916 3.959155 2.949399 4.452223 1.487941 21 O 2.742173 4.376090 4.098789 4.098102 2.360376 22 O 2.677829 4.284558 3.102159 5.590951 2.503879 23 O 4.162152 5.330102 5.593122 3.099378 3.538918 16 17 18 19 20 16 H 0.000000 17 C 2.233961 0.000000 18 H 2.693244 1.092618 0.000000 19 C 3.345989 1.488454 2.248174 0.000000 20 C 2.248156 2.330149 3.345739 2.279987 0.000000 21 O 3.342485 2.360514 3.342000 1.409583 1.410208 22 O 2.934561 3.538383 4.532961 3.404793 1.219465 23 O 4.533027 2.503329 2.931166 1.220663 3.407497 21 22 23 21 O 0.000000 22 O 2.231339 0.000000 23 O 2.234459 4.435674 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 2.308776 -0.696950 -0.658385 2 6 0 1.368647 -1.354635 0.133869 3 6 0 1.369504 1.356558 0.135765 4 6 0 2.308351 0.699806 -0.659471 5 1 0 2.920155 -1.253210 -1.383410 6 1 0 2.919468 1.256615 -1.384257 7 6 0 0.961887 -0.761756 1.438565 8 1 0 -0.047458 -1.150264 1.744665 9 1 0 1.690761 -1.129031 2.214531 10 6 0 0.957296 0.760863 1.437778 11 1 0 -0.056872 1.143283 1.735729 12 1 0 1.676778 1.132975 2.220140 13 1 0 1.208100 2.442134 0.033566 14 1 0 1.208786 -2.440122 0.028605 15 6 0 -0.291501 0.705147 -1.103152 16 1 0 0.066482 1.346320 -1.911972 17 6 0 -0.289819 -0.704789 -1.101676 18 1 0 0.067401 -1.346923 -1.910300 19 6 0 -1.422253 -1.139913 -0.239263 20 6 0 -1.423986 1.140072 -0.241592 21 8 0 -2.074794 -0.000278 0.272934 22 8 0 -1.885118 2.216213 0.099543 23 8 0 -1.881964 -2.219460 0.097282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206143 0.8822005 0.6762352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6869344719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.011273 0.001203 -0.012757 Ang= -1.96 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.98D-04 Max=9.87D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.98D-05 Max=1.83D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.75D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-06 Max=1.39D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.08D-07 Max=4.35D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.50D-08 Max=8.55D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-08 Max=1.62D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.59D-09 Max=2.77D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.73D-05 DF= -1.32D-13 DXR= 3.73D-05 DFR= 1.39D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.41D-07 Max=1.05D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.16D-08 Max=6.05D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-08 Max=1.54D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.28D-10 Max=4.58D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-10 Max=1.51D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.71D-11 Max=4.35D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=6.35D-12 Max=7.29D-11 NDo= 1 Linear equations converged to 3.995D-11 3.995D-10 after 7 iterations. SCF Done: E(RAM1) = -0.504066608981E-01 a.u. after 4 cycles Convg = 0.5123D-08 22 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485611 0.000154753 0.000463504 2 6 -0.000147200 0.000110944 -0.000189982 3 6 0.000300596 0.000095510 -0.000299827 4 6 -0.000591620 0.000219587 -0.000304192 5 1 0.000026105 -0.000043201 0.000037998 6 1 0.000019469 -0.000018110 -0.000048031 7 6 -0.000249520 0.000180142 0.000275385 8 1 -0.000104388 0.000001433 0.000070093 9 1 -0.000070158 0.000060847 0.000002048 10 6 0.000108945 -0.000309900 -0.000136410 11 1 -0.000101148 -0.000126072 -0.000094646 12 1 0.000061960 -0.000044265 0.000003570 13 1 0.000162468 -0.000156503 0.000159511 14 1 0.000017072 -0.000124220 0.000026813 15 6 -0.000178536 0.000036388 0.000320313 16 1 -0.000052549 -0.000060730 0.000087597 17 6 0.000098350 -0.000068920 -0.000329010 18 1 -0.000005558 -0.000042682 0.000037359 19 6 0.000020152 0.000229974 -0.000130399 20 6 0.001095815 -0.001441200 -0.001284583 21 8 0.000530337 -0.000330099 -0.000155897 22 8 -0.001335270 0.001627910 0.001274986 23 8 -0.000090935 0.000048414 0.000213800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627910 RMS 0.000442172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400916 RMS 0.000230144 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 20 21 22 24 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06779 0.00169 0.00213 0.00755 0.00870 Eigenvalues --- 0.01084 0.01285 0.01331 0.01855 0.01934 Eigenvalues --- 0.02589 0.02770 0.02856 0.03237 0.03600 Eigenvalues --- 0.03611 0.03959 0.04049 0.04129 0.04496 Eigenvalues --- 0.04595 0.04751 0.04947 0.05006 0.06738 Eigenvalues --- 0.06810 0.07264 0.07574 0.08203 0.08711 Eigenvalues --- 0.09197 0.09795 0.10280 0.11295 0.11586 Eigenvalues --- 0.12631 0.13808 0.15795 0.17533 0.27831 Eigenvalues --- 0.30546 0.33112 0.35648 0.37018 0.37447 Eigenvalues --- 0.39775 0.40112 0.40141 0.40310 0.40619 Eigenvalues --- 0.41124 0.41767 0.42038 0.43337 0.45084 Eigenvalues --- 0.45768 0.46185 0.53469 0.57799 0.65038 Eigenvalues --- 0.76876 0.97669 1.00717 Eigenvectors required to have negative eigenvalues: R6 R10 D1 R1 D13 1 -0.56965 -0.56100 -0.14570 0.14354 0.14215 D30 D67 D4 D29 D35 1 0.13611 0.13589 -0.13581 0.13249 -0.12788 RFO step: Lambda0=1.773265586D-07 Lambda=-2.71899862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360900 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 0.00022 0.00000 0.00021 0.00021 2.63504 R2 2.63949 -0.00021 0.00000 -0.00005 -0.00005 2.63944 R3 2.07773 0.00005 0.00000 0.00001 0.00001 2.07773 R4 2.81512 0.00023 0.00000 0.00015 0.00015 2.81526 R5 2.08292 0.00003 0.00000 0.00003 0.00003 2.08295 R6 4.09656 0.00005 0.00000 0.00446 0.00446 4.10102 R7 2.63558 -0.00048 0.00000 -0.00063 -0.00063 2.63495 R8 2.81563 0.00003 0.00000 -0.00041 -0.00041 2.81522 R9 2.08296 -0.00005 0.00000 -0.00001 -0.00001 2.08296 R10 4.10475 -0.00004 0.00000 -0.00299 -0.00299 4.10176 R11 2.07768 -0.00004 0.00000 0.00005 0.00005 2.07774 R12 2.12408 -0.00006 0.00000 0.00001 0.00001 2.12409 R13 2.12816 -0.00002 0.00000 -0.00001 -0.00001 2.12815 R14 2.87735 -0.00041 0.00000 -0.00111 -0.00111 2.87623 R15 2.12420 -0.00004 0.00000 -0.00013 -0.00013 2.12408 R16 2.12811 -0.00002 0.00000 0.00003 0.00003 2.12815 R17 2.06443 0.00006 0.00000 0.00026 0.00026 2.06469 R18 2.66440 0.00026 0.00000 0.00032 0.00032 2.66471 R19 2.81180 0.00003 0.00000 0.00050 0.00051 2.81231 R20 2.06475 0.00001 0.00000 -0.00006 -0.00006 2.06468 R21 2.81277 -0.00003 0.00000 -0.00050 -0.00050 2.81227 R22 2.66373 -0.00029 0.00000 0.00008 0.00008 2.66381 R23 2.30672 -0.00023 0.00000 -0.00025 -0.00025 2.30647 R24 2.66491 0.00014 0.00000 -0.00113 -0.00113 2.66377 R25 2.30445 0.00240 0.00000 0.00215 0.00215 2.30660 A1 2.06228 -0.00022 0.00000 -0.00088 -0.00088 2.06139 A2 2.10712 0.00014 0.00000 0.00072 0.00072 2.10784 A3 2.10085 0.00010 0.00000 0.00049 0.00049 2.10134 A4 2.08751 -0.00005 0.00000 0.00151 0.00151 2.08902 A5 2.10372 -0.00003 0.00000 -0.00086 -0.00086 2.10287 A6 1.62141 -0.00018 0.00000 -0.00300 -0.00300 1.61841 A7 2.02192 0.00006 0.00000 0.00008 0.00008 2.02200 A8 1.74261 0.00026 0.00000 -0.00041 -0.00040 1.74221 A9 1.70099 -0.00003 0.00000 0.00161 0.00161 1.70260 A10 2.09005 0.00000 0.00000 -0.00093 -0.00093 2.08911 A11 2.10537 -0.00015 0.00000 -0.00264 -0.00263 2.10273 A12 1.61913 -0.00017 0.00000 -0.00060 -0.00060 1.61853 A13 2.02002 0.00011 0.00000 0.00216 0.00216 2.02218 A14 1.73855 0.00031 0.00000 0.00319 0.00319 1.74173 A15 1.70167 -0.00004 0.00000 0.00093 0.00092 1.70259 A16 2.06083 0.00024 0.00000 0.00077 0.00077 2.06160 A17 2.10224 -0.00016 0.00000 -0.00099 -0.00099 2.10125 A18 2.10780 -0.00008 0.00000 -0.00004 -0.00004 2.10777 A19 1.92425 0.00010 0.00000 -0.00010 -0.00010 1.92415 A20 1.87229 0.00002 0.00000 0.00065 0.00065 1.87294 A21 1.98052 0.00001 0.00000 0.00083 0.00082 1.98134 A22 1.85544 -0.00001 0.00000 -0.00036 -0.00036 1.85508 A23 1.92099 -0.00008 0.00000 -0.00071 -0.00070 1.92028 A24 1.90544 -0.00004 0.00000 -0.00035 -0.00035 1.90509 A25 1.98168 -0.00001 0.00000 -0.00053 -0.00054 1.98114 A26 1.92326 0.00012 0.00000 0.00099 0.00100 1.92426 A27 1.87363 -0.00002 0.00000 -0.00056 -0.00056 1.87307 A28 1.92068 -0.00009 0.00000 -0.00040 -0.00040 1.92028 A29 1.90513 0.00001 0.00000 0.00008 0.00008 1.90521 A30 1.85444 -0.00001 0.00000 0.00048 0.00047 1.85492 A31 1.56649 -0.00009 0.00000 -0.00241 -0.00241 1.56409 A32 1.87380 -0.00003 0.00000 0.00137 0.00137 1.87516 A33 1.73563 0.00019 0.00000 0.00290 0.00290 1.73853 A34 2.19851 0.00006 0.00000 0.00027 0.00027 2.19878 A35 2.10197 -0.00004 0.00000 -0.00047 -0.00047 2.10151 A36 1.86774 -0.00004 0.00000 -0.00053 -0.00053 1.86721 A37 1.87683 -0.00012 0.00000 -0.00169 -0.00170 1.87514 A38 1.56631 -0.00007 0.00000 -0.00167 -0.00167 1.56463 A39 1.73573 0.00025 0.00000 0.00201 0.00200 1.73774 A40 2.19854 0.00006 0.00000 0.00014 0.00013 2.19867 A41 1.86715 -0.00003 0.00000 0.00017 0.00017 1.86732 A42 2.10103 -0.00004 0.00000 0.00056 0.00056 2.10160 A43 1.90328 0.00005 0.00000 -0.00004 -0.00004 1.90324 A44 2.35295 0.00002 0.00000 0.00065 0.00065 2.35360 A45 2.02695 -0.00007 0.00000 -0.00061 -0.00061 2.02634 A46 1.90302 -0.00009 0.00000 0.00028 0.00028 1.90330 A47 2.35708 -0.00052 0.00000 -0.00364 -0.00365 2.35343 A48 2.02308 0.00061 0.00000 0.00338 0.00337 2.02645 A49 1.88342 0.00012 0.00000 0.00013 0.00013 1.88355 D1 -0.60486 0.00005 0.00000 0.00489 0.00489 -0.59997 D2 2.94618 0.00009 0.00000 0.00284 0.00284 2.94902 D3 1.19358 0.00024 0.00000 0.00292 0.00291 1.19649 D4 2.70821 -0.00005 0.00000 0.00269 0.00269 2.71091 D5 -0.02393 -0.00002 0.00000 0.00064 0.00064 -0.02329 D6 -1.77654 0.00013 0.00000 0.00072 0.00071 -1.77582 D7 0.00337 -0.00008 0.00000 -0.00299 -0.00299 0.00038 D8 -2.97156 -0.00007 0.00000 -0.00127 -0.00127 -2.97283 D9 2.97412 0.00003 0.00000 -0.00078 -0.00078 2.97334 D10 -0.00081 0.00004 0.00000 0.00095 0.00095 0.00014 D11 2.74458 -0.00003 0.00000 -0.00723 -0.00723 2.73735 D12 -1.52531 0.00002 0.00000 -0.00735 -0.00735 -1.53266 D13 0.58071 -0.00001 0.00000 -0.00683 -0.00683 0.57388 D14 -0.78790 -0.00008 0.00000 -0.00550 -0.00550 -0.79341 D15 1.22539 -0.00003 0.00000 -0.00562 -0.00562 1.21976 D16 -2.95177 -0.00006 0.00000 -0.00511 -0.00511 -2.95688 D17 1.01547 0.00004 0.00000 -0.00385 -0.00385 1.01162 D18 3.02876 0.00010 0.00000 -0.00397 -0.00397 3.02479 D19 -1.14840 0.00006 0.00000 -0.00345 -0.00345 -1.15185 D20 -1.03433 -0.00005 0.00000 -0.00282 -0.00282 -1.03715 D21 1.19825 -0.00004 0.00000 -0.00375 -0.00374 1.19450 D22 -2.97669 -0.00008 0.00000 -0.00330 -0.00330 -2.97999 D23 1.07263 -0.00010 0.00000 -0.00203 -0.00203 1.07060 D24 -2.97798 -0.00010 0.00000 -0.00295 -0.00295 -2.98093 D25 -0.86972 -0.00013 0.00000 -0.00251 -0.00251 -0.87224 D26 3.13158 0.00002 0.00000 -0.00162 -0.00162 3.12996 D27 -0.91903 0.00002 0.00000 -0.00254 -0.00254 -0.92157 D28 1.18922 -0.00001 0.00000 -0.00210 -0.00210 1.18712 D29 0.59599 0.00013 0.00000 0.00355 0.00355 0.59955 D30 -2.71281 0.00011 0.00000 0.00173 0.00172 -2.71109 D31 -2.94908 0.00004 0.00000 0.00006 0.00006 -2.94901 D32 0.02530 0.00002 0.00000 -0.00177 -0.00177 0.02354 D33 -1.19681 -0.00014 0.00000 0.00036 0.00036 -1.19645 D34 1.77757 -0.00015 0.00000 -0.00147 -0.00147 1.77610 D35 -0.56828 -0.00008 0.00000 -0.00569 -0.00569 -0.57397 D36 -2.73185 -0.00005 0.00000 -0.00553 -0.00553 -2.73738 D37 1.53901 -0.00009 0.00000 -0.00630 -0.00631 1.53270 D38 2.95776 0.00006 0.00000 -0.00132 -0.00132 2.95645 D39 0.79420 0.00009 0.00000 -0.00117 -0.00116 0.79304 D40 -1.21813 0.00005 0.00000 -0.00194 -0.00194 -1.22007 D41 1.15636 -0.00009 0.00000 -0.00471 -0.00471 1.15164 D42 -1.00721 -0.00006 0.00000 -0.00456 -0.00456 -1.01177 D43 -3.01954 -0.00010 0.00000 -0.00533 -0.00533 -3.02487 D44 -1.19546 0.00009 0.00000 -0.00086 -0.00086 -1.19632 D45 1.03644 0.00011 0.00000 -0.00119 -0.00119 1.03525 D46 2.97849 0.00013 0.00000 -0.00020 -0.00019 2.97830 D47 2.97933 0.00008 0.00000 -0.00027 -0.00027 2.97907 D48 -1.07195 0.00011 0.00000 -0.00060 -0.00060 -1.07255 D49 0.87010 0.00013 0.00000 0.00039 0.00040 0.87050 D50 0.92317 -0.00010 0.00000 -0.00353 -0.00353 0.91964 D51 -3.12812 -0.00008 0.00000 -0.00386 -0.00386 -3.13198 D52 -1.18607 -0.00006 0.00000 -0.00286 -0.00286 -1.18893 D53 -0.00703 0.00002 0.00000 0.00720 0.00720 0.00017 D54 2.15793 0.00010 0.00000 0.00780 0.00780 2.16574 D55 -2.09649 0.00004 0.00000 0.00820 0.00820 -2.08829 D56 -2.17267 -0.00007 0.00000 0.00727 0.00727 -2.16541 D57 -0.00771 0.00002 0.00000 0.00787 0.00787 0.00016 D58 2.02105 -0.00004 0.00000 0.00826 0.00827 2.02932 D59 2.08019 0.00002 0.00000 0.00831 0.00831 2.08849 D60 -2.03803 0.00010 0.00000 0.00891 0.00891 -2.02912 D61 -0.00927 0.00004 0.00000 0.00930 0.00930 0.00003 D62 -0.00065 -0.00004 0.00000 0.00172 0.00172 0.00107 D63 -1.79681 0.00012 0.00000 0.00526 0.00526 -1.79155 D64 1.85031 0.00018 0.00000 0.00335 0.00335 1.85366 D65 1.79326 -0.00015 0.00000 -0.00023 -0.00023 1.79304 D66 -0.00290 0.00001 0.00000 0.00331 0.00331 0.00042 D67 -2.63896 0.00007 0.00000 0.00141 0.00140 -2.63755 D68 -1.85051 -0.00022 0.00000 -0.00188 -0.00188 -1.85239 D69 2.63651 -0.00006 0.00000 0.00166 0.00166 2.63818 D70 0.00045 -0.00001 0.00000 -0.00025 -0.00025 0.00021 D71 -1.93686 -0.00006 0.00000 -0.00247 -0.00247 -1.93933 D72 1.20208 0.00010 0.00000 0.00299 0.00299 1.20507 D73 2.68273 -0.00006 0.00000 -0.00128 -0.00128 2.68145 D74 -0.46151 0.00009 0.00000 0.00418 0.00418 -0.45734 D75 0.00996 -0.00003 0.00000 0.00001 0.00001 0.00997 D76 -3.13428 0.00013 0.00000 0.00546 0.00546 -3.12882 D77 1.93926 0.00000 0.00000 -0.00059 -0.00059 1.93867 D78 -1.20568 -0.00003 0.00000 -0.00018 -0.00018 -1.20586 D79 -0.01073 0.00004 0.00000 0.00041 0.00042 -0.01032 D80 3.12752 0.00001 0.00000 0.00082 0.00082 3.12833 D81 -2.68070 0.00005 0.00000 -0.00123 -0.00122 -2.68192 D82 0.45755 0.00003 0.00000 -0.00082 -0.00082 0.45673 D83 0.01696 -0.00005 0.00000 -0.00041 -0.00041 0.01655 D84 -3.12199 -0.00003 0.00000 -0.00073 -0.00073 -3.12272 D85 -0.01668 0.00005 0.00000 0.00025 0.00025 -0.01642 D86 3.12700 -0.00007 0.00000 -0.00403 -0.00404 3.12295 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.017265 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-1.352792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806457 -2.260656 0.706870 2 6 0 0.494368 -1.919374 -0.608612 3 6 0 -0.864265 -0.686994 1.387488 4 6 0 0.106573 -1.625484 1.735254 5 1 0 1.682619 -2.885135 0.933241 6 1 0 0.425330 -1.743912 2.780839 7 6 0 -0.909991 -1.576547 -0.968708 8 1 0 -0.929889 -0.942295 -1.896472 9 1 0 -1.432686 -2.538558 -1.232487 10 6 0 -1.672876 -0.884742 0.152010 11 1 0 -2.078741 0.099303 -0.209009 12 1 0 -2.565990 -1.510783 0.432494 13 1 0 -1.310788 -0.033880 2.154965 14 1 0 1.135877 -2.253678 -1.440276 15 6 0 0.612421 0.717993 0.641348 16 1 0 0.970182 0.872701 1.662041 17 6 0 1.319784 0.076412 -0.396153 18 1 0 2.321417 -0.353291 -0.319827 19 6 0 0.852295 0.674894 -1.675989 20 6 0 -0.291504 1.711937 0.001222 21 8 0 -0.128841 1.647964 -1.397507 22 8 0 -1.099725 2.529625 0.411137 23 8 0 1.126995 0.511091 -2.853869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394406 0.000000 3 C 2.393943 2.710915 0.000000 4 C 1.396730 2.393839 1.394357 0.000000 5 H 1.099490 2.173004 3.394817 2.171144 0.000000 6 H 2.171089 3.394691 2.172914 1.099490 2.509339 7 C 2.494345 1.489772 2.518939 2.889153 3.471518 8 H 3.395639 2.154478 3.294522 3.838025 4.313595 9 H 2.975247 2.118052 3.258168 3.465618 3.809937 10 C 2.889308 2.519117 1.489752 2.494353 3.983872 11 H 3.838308 3.294788 2.154534 3.395681 4.935528 12 H 3.465687 3.258318 2.118137 2.975387 4.493358 13 H 3.396798 3.801451 1.102253 2.172158 4.310771 14 H 2.172281 1.102252 3.801489 3.396776 2.516198 15 C 2.985682 2.920966 2.170556 2.635222 3.770021 16 H 3.279800 3.630144 2.423474 2.644260 3.893591 17 C 2.634778 2.170164 2.921341 2.985168 3.266451 18 H 2.643341 2.423659 3.629718 3.278318 2.896286 19 C 3.781214 2.828009 3.766459 4.181438 4.491251 20 C 4.181502 3.765091 2.829251 3.782025 5.089095 21 O 4.536573 3.706298 3.707974 4.537077 5.409506 22 O 5.164086 4.834730 3.369769 4.524751 6.110127 23 O 4.523736 3.368762 4.836283 5.163938 5.117155 6 7 8 9 10 6 H 0.000000 7 C 3.983741 0.000000 8 H 4.935225 1.124019 0.000000 9 H 4.493381 1.126168 1.800482 0.000000 10 C 3.471509 1.522037 2.179821 2.170168 0.000000 11 H 4.313583 2.179815 2.291793 2.902275 1.124013 12 H 3.810126 2.170259 2.902428 2.261164 1.126167 13 H 2.515955 3.506820 4.169465 4.214629 2.206105 14 H 4.310749 2.206005 2.489022 2.592653 3.506915 15 C 3.267017 3.189817 3.402323 4.277715 2.833865 16 H 2.897454 4.056440 4.423516 5.078263 3.514904 17 C 3.769205 2.834076 2.889593 3.887623 3.190660 18 H 3.891414 3.515593 3.661110 4.438652 4.057024 19 C 5.088835 2.945316 2.416628 3.967885 3.485761 20 C 4.492550 3.483880 3.324715 4.570672 2.945109 21 O 5.410221 3.345375 2.756825 4.387961 3.346587 22 O 5.119023 4.335968 4.172305 5.338430 3.471822 23 O 6.109607 3.472949 2.694385 4.298977 4.338540 11 12 13 14 15 11 H 0.000000 12 H 1.800365 0.000000 13 H 2.489149 2.593006 0.000000 14 H 4.169689 4.214615 4.882564 0.000000 15 C 2.889331 3.887590 2.560289 3.665787 0.000000 16 H 3.659905 4.438163 2.503535 4.407502 1.092585 17 C 3.403751 4.278444 3.666098 2.559948 1.410105 18 H 4.424761 5.078634 4.406760 2.504472 2.234318 19 C 3.327808 4.572478 4.456175 2.951697 2.330118 20 C 2.416403 3.968023 2.953883 4.454373 1.488209 21 O 2.759164 4.389337 4.104345 4.101725 2.360348 22 O 2.692493 4.298289 3.107578 5.595144 2.503288 23 O 4.176313 5.341001 5.597159 3.105200 3.538945 16 17 18 19 20 16 H 0.000000 17 C 2.234382 0.000000 18 H 2.693826 1.092584 0.000000 19 C 3.345963 1.488189 2.248257 0.000000 20 C 2.248218 2.330042 3.345982 2.279643 0.000000 21 O 3.342112 2.360296 3.342182 1.409626 1.409608 22 O 2.931667 3.538925 4.533181 3.406831 1.220600 23 O 4.533078 2.503294 2.931752 1.220529 3.406716 21 22 23 21 O 0.000000 22 O 2.234084 0.000000 23 O 2.233964 4.437682 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 2.305991 -0.700311 -0.662943 2 6 0 1.369341 -1.355818 0.135408 3 6 0 1.371813 1.355094 0.133037 4 6 0 2.307040 0.696417 -0.664287 5 1 0 2.913932 -1.257816 -1.389906 6 1 0 2.915749 1.251522 -1.392442 7 6 0 0.965235 -0.759782 1.439578 8 1 0 -0.045900 -1.143420 1.745921 9 1 0 1.691952 -1.129360 2.216462 10 6 0 0.966729 0.762254 1.438337 11 1 0 -0.043596 1.148371 1.744217 12 1 0 1.694166 1.131802 2.214559 13 1 0 1.213866 2.440945 0.028437 14 1 0 1.209539 -2.441615 0.033089 15 6 0 -0.291891 0.704767 -1.100040 16 1 0 0.066232 1.346321 -1.908680 17 6 0 -0.292343 -0.705338 -1.099619 18 1 0 0.065735 -1.347504 -1.907791 19 6 0 -1.425527 -1.139558 -0.238193 20 6 0 -1.424670 1.140084 -0.238601 21 8 0 -2.077028 0.000611 0.274257 22 8 0 -1.885034 2.219404 0.097550 23 8 0 -1.886935 -2.218277 0.098201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200371 0.8808704 0.6754286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5599322959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000416 -0.000734 0.000533 Ang= 0.11 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=1.83D-04 Max=9.49D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.01D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.86D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-06 Max=1.46D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.02D-07 Max=4.69D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.71D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.40D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-09 Max=5.30D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.67D-10 Max=1.32D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.63D-06 DF= -1.08D-15 DXR= 3.63D-06 DFR= 1.31D-11 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.09D-07 Max=8.63D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.98D-08 Max=4.33D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.66D-09 Max=1.66D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.02D-09 Max=3.38D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.98D-10 Max=4.76D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.61D-11 Max=1.31D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.40D-11 Max=4.34D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.27D-12 Max=7.48D-11 NDo= 1 Linear equations converged to 3.336D-11 3.336D-10 after 7 iterations. SCF Done: E(RAM1) = -0.504197815019E-01 a.u. after 3 cycles Convg = 0.3326D-08 18 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010175 0.000008692 -0.000017188 2 6 0.000011463 -0.000012415 -0.000006825 3 6 -0.000003948 0.000049887 -0.000002850 4 6 0.000002721 -0.000024250 0.000037931 5 1 -0.000003732 0.000001872 -0.000002560 6 1 -0.000001844 -0.000001072 0.000002571 7 6 0.000005381 -0.000014884 -0.000028183 8 1 0.000004517 0.000000545 -0.000000914 9 1 0.000000401 -0.000000559 -0.000007461 10 6 -0.000004269 0.000012046 0.000016614 11 1 0.000005441 0.000011921 0.000007523 12 1 0.000005370 -0.000006780 0.000004350 13 1 -0.000005266 -0.000000885 -0.000007116 14 1 0.000005131 -0.000003008 0.000003941 15 6 -0.000019034 0.000017444 0.000015619 16 1 -0.000004724 -0.000006906 -0.000003608 17 6 0.000010450 -0.000024928 -0.000020157 18 1 -0.000000231 -0.000000483 -0.000007093 19 6 -0.000003226 -0.000008143 0.000018663 20 6 -0.000085531 0.000050346 0.000078171 21 8 -0.000016862 0.000041900 -0.000007979 22 8 0.000091729 -0.000086193 -0.000069944 23 8 -0.000004112 -0.000004148 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091729 RMS 0.000026609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141969 RMS 0.000013698 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 20 21 22 24 26 27 28 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 --- -0.06693 0.00183 0.00332 0.00796 0.00866 Eigenvalues --- 0.01061 0.01222 0.01330 0.01848 0.01926 Eigenvalues --- 0.02593 0.02768 0.02852 0.03236 0.03604 Eigenvalues --- 0.03606 0.03959 0.04045 0.04128 0.04486 Eigenvalues --- 0.04589 0.04756 0.04928 0.05020 0.06736 Eigenvalues --- 0.06812 0.07267 0.07573 0.08204 0.08715 Eigenvalues --- 0.09198 0.09810 0.10285 0.11359 0.11616 Eigenvalues --- 0.12637 0.13812 0.15865 0.17541 0.27870 Eigenvalues --- 0.30562 0.33136 0.35669 0.37037 0.37512 Eigenvalues --- 0.39791 0.40112 0.40141 0.40312 0.40622 Eigenvalues --- 0.41129 0.41776 0.42068 0.43350 0.45091 Eigenvalues --- 0.45839 0.46234 0.53498 0.57810 0.65118 Eigenvalues --- 0.76921 0.97792 1.00981 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D1 D13 1 -0.56577 -0.56332 0.14384 -0.14380 0.13996 D67 D30 D4 D29 D35 1 0.13713 0.13638 -0.13462 0.13391 -0.12978 RFO step: Lambda0=5.566457829D-09 Lambda=-1.87101152D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070863 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 0.00001 0.00000 -0.00006 -0.00006 2.63499 R2 2.63944 0.00003 0.00000 0.00007 0.00007 2.63951 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81526 0.00000 0.00000 -0.00002 -0.00002 2.81524 R5 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08294 R6 4.10102 -0.00001 0.00000 0.00081 0.00081 4.10182 R7 2.63495 0.00003 0.00000 0.00006 0.00006 2.63501 R8 2.81522 -0.00001 0.00000 0.00004 0.00004 2.81526 R9 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10176 -0.00002 0.00000 -0.00057 -0.00057 4.10119 R11 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R14 2.87623 0.00003 0.00000 0.00012 0.00012 2.87635 R15 2.12408 0.00001 0.00000 0.00001 0.00001 2.12408 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R18 2.66471 0.00002 0.00000 0.00001 0.00001 2.66472 R19 2.81231 -0.00001 0.00000 -0.00001 -0.00001 2.81230 R20 2.06468 0.00000 0.00000 -0.00002 -0.00002 2.06466 R21 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81226 R22 2.66381 0.00002 0.00000 0.00002 0.00002 2.66383 R23 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66377 0.00000 0.00000 0.00003 0.00003 2.66380 R25 2.30660 -0.00014 0.00000 -0.00018 -0.00018 2.30642 A1 2.06139 0.00001 0.00000 0.00018 0.00018 2.06158 A2 2.10784 -0.00001 0.00000 -0.00005 -0.00005 2.10779 A3 2.10134 0.00000 0.00000 -0.00011 -0.00011 2.10123 A4 2.08902 0.00000 0.00000 0.00012 0.00012 2.08914 A5 2.10287 0.00000 0.00000 -0.00003 -0.00003 2.10284 A6 1.61841 0.00000 0.00000 0.00004 0.00004 1.61845 A7 2.02200 0.00000 0.00000 0.00010 0.00010 2.02210 A8 1.74221 -0.00001 0.00000 -0.00056 -0.00056 1.74165 A9 1.70260 0.00000 0.00000 0.00003 0.00003 1.70263 A10 2.08911 0.00000 0.00000 -0.00012 -0.00012 2.08899 A11 2.10273 0.00000 0.00000 0.00011 0.00011 2.10285 A12 1.61853 0.00001 0.00000 0.00002 0.00002 1.61855 A13 2.02218 0.00000 0.00000 -0.00010 -0.00010 2.02207 A14 1.74173 -0.00001 0.00000 0.00024 0.00024 1.74198 A15 1.70259 0.00000 0.00000 0.00003 0.00003 1.70262 A16 2.06160 -0.00001 0.00000 -0.00010 -0.00010 2.06149 A17 2.10125 0.00001 0.00000 0.00003 0.00003 2.10128 A18 2.10777 0.00000 0.00000 0.00006 0.00006 2.10783 A19 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A20 1.87294 0.00000 0.00000 0.00015 0.00015 1.87308 A21 1.98134 -0.00001 0.00000 -0.00010 -0.00010 1.98123 A22 1.85508 0.00000 0.00000 -0.00011 -0.00011 1.85497 A23 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A24 1.90509 0.00001 0.00000 0.00006 0.00006 1.90515 A25 1.98114 0.00001 0.00000 0.00015 0.00015 1.98129 A26 1.92426 -0.00001 0.00000 -0.00012 -0.00012 1.92414 A27 1.87307 0.00000 0.00000 -0.00011 -0.00011 1.87297 A28 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A29 1.90521 -0.00001 0.00000 -0.00013 -0.00013 1.90508 A30 1.85492 0.00001 0.00000 0.00018 0.00018 1.85509 A31 1.56409 0.00000 0.00000 0.00018 0.00018 1.56427 A32 1.87516 0.00000 0.00000 0.00005 0.00005 1.87521 A33 1.73853 0.00000 0.00000 -0.00044 -0.00044 1.73810 A34 2.19878 0.00000 0.00000 -0.00004 -0.00004 2.19874 A35 2.10151 0.00000 0.00000 0.00006 0.00006 2.10156 A36 1.86721 0.00000 0.00000 0.00006 0.00006 1.86727 A37 1.87514 0.00001 0.00000 0.00000 -0.00001 1.87513 A38 1.56463 0.00000 0.00000 -0.00043 -0.00043 1.56420 A39 1.73774 0.00000 0.00000 0.00049 0.00049 1.73822 A40 2.19867 0.00000 0.00000 0.00013 0.00013 2.19880 A41 1.86732 -0.00001 0.00000 -0.00007 -0.00007 1.86725 A42 2.10160 0.00001 0.00000 -0.00005 -0.00005 2.10154 A43 1.90324 0.00001 0.00000 0.00007 0.00007 1.90331 A44 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A45 2.02634 -0.00001 0.00000 -0.00004 -0.00004 2.02630 A46 1.90330 0.00001 0.00000 -0.00001 -0.00001 1.90329 A47 2.35343 0.00002 0.00000 0.00019 0.00019 2.35362 A48 2.02645 -0.00003 0.00000 -0.00017 -0.00017 2.02628 A49 1.88355 -0.00001 0.00000 -0.00004 -0.00004 1.88351 D1 -0.59997 0.00001 0.00000 0.00051 0.00051 -0.59946 D2 2.94902 0.00000 0.00000 -0.00005 -0.00005 2.94897 D3 1.19649 -0.00001 0.00000 -0.00010 -0.00010 1.19639 D4 2.71091 0.00000 0.00000 0.00041 0.00041 2.71131 D5 -0.02329 0.00000 0.00000 -0.00015 -0.00015 -0.02344 D6 -1.77582 -0.00001 0.00000 -0.00020 -0.00020 -1.77602 D7 0.00038 -0.00001 0.00000 -0.00050 -0.00050 -0.00012 D8 -2.97283 0.00000 0.00000 -0.00042 -0.00042 -2.97325 D9 2.97334 0.00000 0.00000 -0.00039 -0.00039 2.97295 D10 0.00014 0.00000 0.00000 -0.00031 -0.00031 -0.00018 D11 2.73735 0.00000 0.00000 -0.00047 -0.00047 2.73689 D12 -1.53266 -0.00001 0.00000 -0.00052 -0.00052 -1.53319 D13 0.57388 0.00000 0.00000 -0.00042 -0.00042 0.57346 D14 -0.79341 0.00000 0.00000 0.00004 0.00004 -0.79337 D15 1.21976 0.00000 0.00000 -0.00002 -0.00002 1.21974 D16 -2.95688 0.00000 0.00000 0.00009 0.00009 -2.95679 D17 1.01162 0.00000 0.00000 -0.00020 -0.00020 1.01142 D18 3.02479 0.00000 0.00000 -0.00026 -0.00026 3.02453 D19 -1.15185 0.00000 0.00000 -0.00015 -0.00015 -1.15201 D20 -1.03715 0.00000 0.00000 0.00115 0.00115 -1.03601 D21 1.19450 0.00001 0.00000 0.00112 0.00112 1.19562 D22 -2.97999 0.00001 0.00000 0.00103 0.00103 -2.97896 D23 1.07060 0.00000 0.00000 0.00119 0.00119 1.07179 D24 -2.98093 0.00001 0.00000 0.00116 0.00116 -2.97977 D25 -0.87224 0.00001 0.00000 0.00107 0.00107 -0.87117 D26 3.12996 0.00000 0.00000 0.00116 0.00116 3.13112 D27 -0.92157 0.00000 0.00000 0.00114 0.00114 -0.92043 D28 1.18712 0.00001 0.00000 0.00104 0.00104 1.18817 D29 0.59955 0.00000 0.00000 0.00028 0.00028 0.59982 D30 -2.71109 0.00000 0.00000 0.00020 0.00020 -2.71089 D31 -2.94901 0.00000 0.00000 -0.00005 -0.00005 -2.94907 D32 0.02354 0.00000 0.00000 -0.00013 -0.00013 0.02340 D33 -1.19645 0.00001 0.00000 0.00001 0.00001 -1.19644 D34 1.77610 0.00001 0.00000 -0.00008 -0.00007 1.77603 D35 -0.57397 0.00000 0.00000 -0.00018 -0.00018 -0.57415 D36 -2.73738 0.00000 0.00000 -0.00024 -0.00024 -2.73762 D37 1.53270 0.00000 0.00000 -0.00033 -0.00033 1.53237 D38 2.95645 0.00000 0.00000 0.00008 0.00008 2.95653 D39 0.79304 0.00000 0.00000 0.00003 0.00003 0.79306 D40 -1.22007 0.00000 0.00000 -0.00006 -0.00006 -1.22013 D41 1.15164 0.00000 0.00000 -0.00005 -0.00005 1.15159 D42 -1.01177 0.00000 0.00000 -0.00010 -0.00010 -1.01187 D43 -3.02487 0.00000 0.00000 -0.00019 -0.00019 -3.02506 D44 -1.19632 0.00000 0.00000 0.00099 0.00099 -1.19533 D45 1.03525 0.00000 0.00000 0.00103 0.00103 1.03628 D46 2.97830 0.00000 0.00000 0.00094 0.00094 2.97923 D47 2.97907 0.00000 0.00000 0.00107 0.00107 2.98014 D48 -1.07255 0.00000 0.00000 0.00112 0.00112 -1.07144 D49 0.87050 0.00000 0.00000 0.00102 0.00102 0.87152 D50 0.91964 0.00000 0.00000 0.00111 0.00111 0.92075 D51 -3.13198 0.00000 0.00000 0.00116 0.00116 -3.13082 D52 -1.18893 0.00000 0.00000 0.00106 0.00106 -1.18787 D53 0.00017 0.00000 0.00000 0.00023 0.00023 0.00040 D54 2.16574 -0.00001 0.00000 0.00021 0.00021 2.16594 D55 -2.08829 0.00000 0.00000 0.00036 0.00036 -2.08793 D56 -2.16541 0.00000 0.00000 0.00031 0.00031 -2.16510 D57 0.00016 0.00000 0.00000 0.00028 0.00028 0.00045 D58 2.02932 0.00001 0.00000 0.00044 0.00044 2.02976 D59 2.08849 0.00000 0.00000 0.00039 0.00039 2.08888 D60 -2.02912 0.00000 0.00000 0.00036 0.00036 -2.02876 D61 0.00003 0.00000 0.00000 0.00052 0.00052 0.00055 D62 0.00107 0.00000 0.00000 -0.00121 -0.00121 -0.00014 D63 -1.79155 0.00000 0.00000 -0.00070 -0.00070 -1.79225 D64 1.85366 0.00000 0.00000 -0.00069 -0.00069 1.85297 D65 1.79304 0.00000 0.00000 -0.00094 -0.00094 1.79209 D66 0.00042 0.00000 0.00000 -0.00043 -0.00043 -0.00002 D67 -2.63755 0.00000 0.00000 -0.00043 -0.00043 -2.63798 D68 -1.85239 0.00000 0.00000 -0.00076 -0.00076 -1.85316 D69 2.63818 0.00000 0.00000 -0.00025 -0.00025 2.63792 D70 0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00004 D71 -1.93933 -0.00001 0.00000 0.00006 0.00006 -1.93927 D72 1.20507 0.00000 0.00000 0.00028 0.00028 1.20535 D73 2.68145 0.00000 0.00000 0.00009 0.00009 2.68154 D74 -0.45734 0.00000 0.00000 0.00031 0.00031 -0.45703 D75 0.00997 0.00000 0.00000 -0.00004 -0.00004 0.00993 D76 -3.12882 0.00000 0.00000 0.00017 0.00017 -3.12864 D77 1.93867 0.00001 0.00000 0.00063 0.00063 1.93930 D78 -1.20586 0.00000 0.00000 0.00070 0.00070 -1.20517 D79 -0.01032 0.00000 0.00000 0.00046 0.00046 -0.00986 D80 3.12833 0.00000 0.00000 0.00053 0.00053 3.12887 D81 -2.68192 0.00000 0.00000 0.00040 0.00040 -2.68152 D82 0.45673 0.00000 0.00000 0.00047 0.00047 0.45720 D83 0.01655 0.00000 0.00000 -0.00049 -0.00049 0.01606 D84 -3.12272 0.00000 0.00000 -0.00054 -0.00054 -3.12326 D85 -0.01642 0.00001 0.00000 0.00033 0.00033 -0.01609 D86 3.12295 0.00000 0.00000 0.00016 0.00016 3.12312 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003821 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-9.076475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806387 -2.260654 0.707346 2 6 0 0.494572 -1.920056 -0.608348 3 6 0 -0.864273 -0.686588 1.387115 4 6 0 0.106256 -1.625229 1.735454 5 1 0 1.682557 -2.884960 0.934163 6 1 0 0.424648 -1.743537 2.781161 7 6 0 -0.909573 -1.576977 -0.968983 8 1 0 -0.928986 -0.942879 -1.896863 9 1 0 -1.432514 -2.538821 -1.232867 10 6 0 -1.672571 -0.884727 0.151470 11 1 0 -2.078280 0.099271 -0.209864 12 1 0 -2.565675 -1.510758 0.432015 13 1 0 -1.311095 -0.033236 2.154213 14 1 0 1.136381 -2.254620 -1.439666 15 6 0 0.612769 0.717806 0.641437 16 1 0 0.970983 0.871946 1.662049 17 6 0 1.319557 0.076449 -0.396601 18 1 0 2.321221 -0.353297 -0.321069 19 6 0 0.851288 0.675261 -1.675993 20 6 0 -0.291292 1.712148 0.002135 21 8 0 -0.129267 1.648703 -1.396708 22 8 0 -1.099044 2.529924 0.412516 23 8 0 1.124973 0.511423 -2.854111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393924 2.711046 0.000000 4 C 1.396766 2.393975 1.394386 0.000000 5 H 1.099490 2.172945 3.394753 2.171109 0.000000 6 H 2.171139 3.394822 2.172975 1.099488 2.509300 7 C 2.494396 1.489760 2.519135 2.889328 3.471588 8 H 3.395579 2.154453 3.294600 3.838106 4.313531 9 H 2.975648 2.118149 3.258523 3.466034 3.810446 10 C 2.889188 2.519075 1.489773 2.494309 3.983771 11 H 3.838206 3.294851 2.154467 3.395639 4.935416 12 H 3.465393 3.258065 2.118075 2.975108 4.493112 13 H 3.396844 3.801613 1.102251 2.172254 4.310778 14 H 2.172232 1.102244 3.801583 3.396863 2.516089 15 C 2.985475 2.921343 2.170256 2.635004 3.769623 16 H 3.278984 3.630006 2.423382 2.643677 3.892364 17 C 2.635165 2.170591 2.921127 2.985543 3.266901 18 H 2.643931 2.423615 3.629924 3.279203 2.897036 19 C 3.781788 2.828919 3.765689 4.181543 4.492115 20 C 4.181552 3.766055 2.828500 3.781604 5.089023 21 O 4.537132 3.707658 3.707221 4.537019 5.410154 22 O 5.164032 4.835710 3.369111 4.524181 6.109860 23 O 4.524365 3.369413 4.835320 5.164026 5.118333 6 7 8 9 10 6 H 0.000000 7 C 3.983901 0.000000 8 H 4.935311 1.124020 0.000000 9 H 4.493768 1.126164 1.800407 0.000000 10 C 3.471478 1.522101 2.179901 2.170264 0.000000 11 H 4.313562 2.179896 2.291925 2.902255 1.124017 12 H 3.809817 2.170220 2.902569 2.261150 1.126167 13 H 2.516147 3.506951 4.169493 4.214856 2.206055 14 H 4.310818 2.206052 2.489063 2.592827 3.506927 15 C 3.266806 3.190142 3.402624 4.278062 2.833895 16 H 2.896834 4.056605 4.423724 5.078452 3.515128 17 C 3.769799 2.833806 2.888904 3.887528 3.190153 18 H 3.892761 3.514998 3.659860 4.438290 4.056610 19 C 5.089089 2.945007 2.415892 3.967674 3.484688 20 C 4.491917 3.484779 3.325960 4.571472 2.945164 21 O 5.410056 3.346167 2.757897 4.388696 3.346178 22 O 5.118064 4.337173 4.174028 5.339538 3.472307 23 O 6.109958 3.471958 2.692594 4.298041 4.336934 11 12 13 14 15 11 H 0.000000 12 H 1.800487 0.000000 13 H 2.488973 2.592876 0.000000 14 H 4.169804 4.214467 4.882689 0.000000 15 C 2.889471 3.887526 2.560041 3.666125 0.000000 16 H 3.660477 4.438266 2.503889 4.407200 1.092578 17 C 3.403041 4.277950 3.665926 2.560356 1.410110 18 H 4.424115 5.078247 4.407174 2.504024 2.234387 19 C 3.326209 4.571434 4.455148 2.953190 2.330061 20 C 2.416535 3.967964 2.952593 4.455590 1.488203 21 O 2.758258 4.388906 4.103008 4.103613 2.360344 22 O 2.693386 4.298662 3.106165 5.596388 2.503294 23 O 4.174055 5.339355 5.595926 3.106730 3.538898 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693905 1.092573 0.000000 19 C 3.345974 1.488185 2.248210 0.000000 20 C 2.248242 2.330094 3.346004 2.279635 0.000000 21 O 3.342140 2.360358 3.342139 1.409637 1.409624 22 O 2.931763 3.538904 4.533135 3.406675 1.220506 23 O 4.533144 2.503282 2.931731 1.220536 3.406711 21 22 23 21 O 0.000000 22 O 2.233900 0.000000 23 O 2.233953 4.437504 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 2.306734 -0.698063 -0.663588 2 6 0 1.370936 -1.355488 0.134134 3 6 0 1.370376 1.355559 0.134375 4 6 0 2.306521 0.698703 -0.663426 5 1 0 2.915160 -1.254128 -1.391247 6 1 0 2.914887 1.255171 -1.390823 7 6 0 0.965856 -0.761246 1.438806 8 1 0 -0.044996 -1.146216 1.744416 9 1 0 1.692582 -1.130905 2.215638 10 6 0 0.965838 0.760855 1.439021 11 1 0 -0.044885 1.145709 1.745191 12 1 0 1.693003 1.130246 2.215573 13 1 0 1.211343 2.441376 0.031095 14 1 0 1.212236 -2.441312 0.030495 15 6 0 -0.292095 0.705109 -1.099770 16 1 0 0.066086 1.347060 -1.908058 17 6 0 -0.292052 -0.705002 -1.099887 18 1 0 0.066138 -1.346845 -1.908251 19 6 0 -1.425029 -1.139852 -0.238513 20 6 0 -1.425141 1.139782 -0.238367 21 8 0 -2.077263 -0.000091 0.273944 22 8 0 -1.886103 2.218654 0.098061 23 8 0 -1.885786 -2.218850 0.097901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200846 0.8808537 0.6754146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5599802749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000334 0.000022 -0.000265 Ang= -0.05 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-05 Max=2.09D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.18D-06 Max=2.04D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.79D-07 Max=7.45D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.51D-08 Max=6.81D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.34D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.85D-09 Max=2.76D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Minimum is close to point 2 DX= 2.15D-05 DF= -1.27D-15 DXR= 2.15D-05 DFR= 4.62D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-08 Max=5.41D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-08 Max=2.09D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.68D-10 Max=7.87D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.44D-10 Max=1.55D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-11 Max=6.75D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-12 Max=1.46D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.06D-12 Max=1.91D-11 NDo= 1 Linear equations converged to 9.657D-12 9.657D-11 after 7 iterations. SCF Done: E(RAM1) = -0.504198357424E-01 a.u. after 3 cycles Convg = 0.1908D-08 17 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000925 0.000000161 -0.000016109 2 6 0.000000134 0.000011599 0.000021190 3 6 -0.000005366 -0.000020492 0.000000139 4 6 -0.000003602 0.000006453 -0.000006664 5 1 -0.000002414 -0.000003861 -0.000002698 6 1 0.000000946 0.000003651 -0.000001635 7 6 -0.000001900 0.000005712 0.000012817 8 1 -0.000003187 -0.000000177 -0.000000658 9 1 0.000003517 -0.000002195 0.000005582 10 6 0.000006339 -0.000002330 -0.000008986 11 1 0.000001357 -0.000001766 -0.000001451 12 1 -0.000002279 0.000005110 0.000000457 13 1 0.000001828 -0.000002717 0.000000304 14 1 0.000001030 -0.000001650 0.000001122 15 6 0.000003216 0.000000419 -0.000005106 16 1 0.000000439 0.000003341 0.000002130 17 6 -0.000004244 0.000011617 0.000002088 18 1 -0.000002438 -0.000006596 0.000001513 19 6 -0.000000398 -0.000002645 -0.000003035 20 6 0.000043571 -0.000033923 -0.000018307 21 8 0.000004571 -0.000008384 -0.000011742 22 8 -0.000043129 0.000037085 0.000030207 23 8 0.000002936 0.000001587 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043571 RMS 0.000011995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063548 RMS 0.000006066 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 20 21 22 24 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06674 0.00165 0.00391 0.00766 0.00861 Eigenvalues --- 0.01098 0.01195 0.01333 0.01838 0.01922 Eigenvalues --- 0.02596 0.02769 0.02849 0.03235 0.03599 Eigenvalues --- 0.03607 0.03959 0.04042 0.04124 0.04473 Eigenvalues --- 0.04584 0.04751 0.04917 0.05032 0.06736 Eigenvalues --- 0.06813 0.07270 0.07572 0.08208 0.08719 Eigenvalues --- 0.09200 0.09818 0.10286 0.11401 0.11641 Eigenvalues --- 0.12641 0.13814 0.15916 0.17546 0.27914 Eigenvalues --- 0.30572 0.33143 0.35682 0.37046 0.37561 Eigenvalues --- 0.39804 0.40112 0.40141 0.40314 0.40625 Eigenvalues --- 0.41133 0.41783 0.42094 0.43359 0.45098 Eigenvalues --- 0.45890 0.46284 0.53516 0.57821 0.65173 Eigenvalues --- 0.76960 0.97856 1.01216 Eigenvectors required to have negative eigenvalues: R10 R6 D1 R1 D13 1 -0.56448 -0.56296 -0.14487 0.14471 0.14147 D67 D30 D4 D29 D35 1 0.13878 0.13547 -0.13519 0.13310 -0.12854 RFO step: Lambda0=7.576897026D-10 Lambda=-3.26237499D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013233 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00002 0.00000 -0.00001 -0.00001 2.63498 R2 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 4.10182 0.00000 0.00000 -0.00034 -0.00034 4.10148 R7 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 2.81526 0.00000 0.00000 -0.00002 -0.00002 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10119 0.00001 0.00000 0.00025 0.00025 4.10144 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87635 -0.00001 0.00000 -0.00005 -0.00005 2.87631 R15 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66472 -0.00001 0.00000 0.00000 0.00000 2.66472 R19 2.81230 0.00000 0.00000 -0.00001 -0.00001 2.81228 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R25 2.30642 0.00006 0.00000 0.00006 0.00006 2.30649 A1 2.06158 0.00000 0.00000 -0.00006 -0.00006 2.06151 A2 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10123 0.00000 0.00000 0.00006 0.00006 2.10129 A4 2.08914 0.00000 0.00000 -0.00007 -0.00007 2.08907 A5 2.10284 0.00000 0.00000 -0.00004 -0.00004 2.10280 A6 1.61845 0.00000 0.00000 0.00008 0.00008 1.61853 A7 2.02210 0.00000 0.00000 0.00000 0.00000 2.02210 A8 1.74165 0.00000 0.00000 0.00017 0.00017 1.74183 A9 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A10 2.08899 0.00000 0.00000 0.00009 0.00009 2.08908 A11 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A12 1.61855 0.00000 0.00000 -0.00007 -0.00007 1.61848 A13 2.02207 0.00000 0.00000 0.00001 0.00001 2.02209 A14 1.74198 0.00000 0.00000 -0.00011 -0.00011 1.74186 A15 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A16 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A17 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A18 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10779 A19 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A20 1.87308 0.00000 0.00000 -0.00008 -0.00008 1.87300 A21 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A22 1.85497 0.00000 0.00000 0.00005 0.00005 1.85503 A23 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A24 1.90515 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98129 -0.00001 0.00000 -0.00004 -0.00004 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90508 0.00000 0.00000 0.00006 0.00006 1.90514 A30 1.85509 0.00000 0.00000 -0.00007 -0.00007 1.85502 A31 1.56427 0.00000 0.00000 0.00001 0.00001 1.56428 A32 1.87521 0.00000 0.00000 -0.00004 -0.00004 1.87517 A33 1.73810 0.00000 0.00000 0.00003 0.00003 1.73813 A34 2.19874 0.00000 0.00000 0.00002 0.00002 2.19876 A35 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A36 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A37 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A38 1.56420 0.00000 0.00000 0.00001 0.00001 1.56422 A39 1.73822 0.00000 0.00000 -0.00004 -0.00004 1.73818 A40 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19877 A41 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A42 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35358 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A48 2.02628 0.00001 0.00000 0.00004 0.00004 2.02632 A49 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.59946 0.00000 0.00000 -0.00024 -0.00024 -0.59969 D2 2.94897 0.00000 0.00000 0.00005 0.00005 2.94902 D3 1.19639 0.00000 0.00000 0.00000 0.00000 1.19640 D4 2.71131 0.00000 0.00000 -0.00028 -0.00028 2.71103 D5 -0.02344 0.00000 0.00000 0.00000 0.00000 -0.02344 D6 -1.77602 0.00000 0.00000 -0.00004 -0.00004 -1.77607 D7 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D8 -2.97325 0.00000 0.00000 0.00016 0.00016 -2.97309 D9 2.97295 0.00000 0.00000 0.00019 0.00019 2.97314 D10 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00003 D11 2.73689 0.00000 0.00000 0.00042 0.00042 2.73731 D12 -1.53319 0.00000 0.00000 0.00045 0.00045 -1.53273 D13 0.57346 0.00000 0.00000 0.00040 0.00040 0.57387 D14 -0.79337 0.00000 0.00000 0.00015 0.00015 -0.79322 D15 1.21974 0.00000 0.00000 0.00017 0.00017 1.21992 D16 -2.95679 0.00000 0.00000 0.00012 0.00012 -2.95667 D17 1.01142 0.00000 0.00000 0.00024 0.00024 1.01166 D18 3.02453 0.00000 0.00000 0.00027 0.00027 3.02480 D19 -1.15201 0.00000 0.00000 0.00022 0.00022 -1.15179 D20 -1.03601 0.00000 0.00000 -0.00007 -0.00007 -1.03607 D21 1.19562 0.00000 0.00000 -0.00009 -0.00009 1.19553 D22 -2.97896 0.00000 0.00000 -0.00008 -0.00008 -2.97904 D23 1.07179 0.00000 0.00000 -0.00009 -0.00009 1.07170 D24 -2.97977 0.00000 0.00000 -0.00011 -0.00011 -2.97988 D25 -0.87117 0.00000 0.00000 -0.00010 -0.00010 -0.87126 D26 3.13112 0.00000 0.00000 -0.00004 -0.00004 3.13108 D27 -0.92043 0.00000 0.00000 -0.00007 -0.00007 -0.92050 D28 1.18817 0.00000 0.00000 -0.00005 -0.00005 1.18811 D29 0.59982 0.00000 0.00000 -0.00017 -0.00017 0.59965 D30 -2.71089 0.00000 0.00000 -0.00019 -0.00019 -2.71108 D31 -2.94907 0.00000 0.00000 0.00001 0.00001 -2.94906 D32 0.02340 0.00000 0.00000 0.00000 0.00000 0.02340 D33 -1.19644 0.00000 0.00000 -0.00002 -0.00002 -1.19646 D34 1.77603 0.00000 0.00000 -0.00003 -0.00003 1.77600 D35 -0.57415 0.00000 0.00000 0.00034 0.00034 -0.57381 D36 -2.73762 0.00000 0.00000 0.00036 0.00036 -2.73726 D37 1.53237 0.00000 0.00000 0.00041 0.00041 1.53278 D38 2.95653 0.00000 0.00000 0.00018 0.00018 2.95671 D39 0.79306 0.00000 0.00000 0.00019 0.00019 0.79326 D40 -1.22013 0.00000 0.00000 0.00024 0.00024 -1.21988 D41 1.15159 0.00000 0.00000 0.00021 0.00021 1.15181 D42 -1.01187 0.00000 0.00000 0.00023 0.00023 -1.01164 D43 -3.02506 0.00000 0.00000 0.00028 0.00028 -3.02478 D44 -1.19533 0.00000 0.00000 -0.00005 -0.00005 -1.19538 D45 1.03628 0.00000 0.00000 -0.00003 -0.00003 1.03625 D46 2.97923 0.00000 0.00000 -0.00005 -0.00005 2.97918 D47 2.98014 0.00000 0.00000 -0.00011 -0.00011 2.98003 D48 -1.07144 0.00000 0.00000 -0.00009 -0.00009 -1.07153 D49 0.87152 0.00000 0.00000 -0.00011 -0.00011 0.87141 D50 0.92075 0.00000 0.00000 -0.00009 -0.00009 0.92066 D51 -3.13082 0.00000 0.00000 -0.00008 -0.00008 -3.13090 D52 -1.18787 0.00000 0.00000 -0.00010 -0.00010 -1.18796 D53 0.00040 0.00000 0.00000 -0.00043 -0.00043 -0.00003 D54 2.16594 0.00000 0.00000 -0.00043 -0.00043 2.16552 D55 -2.08793 0.00000 0.00000 -0.00048 -0.00048 -2.08841 D56 -2.16510 0.00000 0.00000 -0.00046 -0.00046 -2.16556 D57 0.00045 0.00000 0.00000 -0.00047 -0.00047 -0.00002 D58 2.02976 0.00000 0.00000 -0.00052 -0.00052 2.02924 D59 2.08888 0.00000 0.00000 -0.00052 -0.00052 2.08836 D60 -2.02876 0.00000 0.00000 -0.00052 -0.00052 -2.02928 D61 0.00055 0.00000 0.00000 -0.00058 -0.00058 -0.00002 D62 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D63 -1.79225 0.00000 0.00000 0.00002 0.00002 -1.79223 D64 1.85297 0.00000 0.00000 0.00001 0.00001 1.85298 D65 1.79209 0.00000 0.00000 0.00003 0.00003 1.79212 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 -2.63798 0.00000 0.00000 0.00000 0.00000 -2.63798 D68 -1.85316 0.00000 0.00000 0.00003 0.00003 -1.85312 D69 2.63792 0.00000 0.00000 0.00001 0.00001 2.63793 D70 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D71 -1.93927 0.00000 0.00000 0.00008 0.00008 -1.93919 D72 1.20535 0.00000 0.00000 -0.00006 -0.00006 1.20528 D73 2.68154 0.00000 0.00000 0.00005 0.00005 2.68159 D74 -0.45703 0.00000 0.00000 -0.00009 -0.00009 -0.45712 D75 0.00993 0.00000 0.00000 0.00004 0.00004 0.00996 D76 -3.12864 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D77 1.93930 0.00000 0.00000 -0.00003 -0.00003 1.93927 D78 -1.20517 0.00000 0.00000 -0.00006 -0.00006 -1.20523 D79 -0.00986 0.00000 0.00000 -0.00005 -0.00005 -0.00990 D80 3.12887 0.00000 0.00000 -0.00008 -0.00008 3.12878 D81 -2.68152 0.00000 0.00000 -0.00003 -0.00003 -2.68156 D82 0.45720 0.00000 0.00000 -0.00007 -0.00007 0.45713 D83 0.01606 0.00000 0.00000 0.00007 0.00007 0.01613 D84 -3.12326 0.00000 0.00000 0.00010 0.00010 -3.12316 D85 -0.01609 0.00000 0.00000 -0.00007 -0.00007 -0.01616 D86 3.12312 0.00000 0.00000 0.00005 0.00005 3.12316 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.593298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1706 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1703 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.1196 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7673 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3917 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4838 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7303 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8576 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.7893 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5536 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6903 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4844 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7362 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8563 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.808 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5527 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1149 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3948 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7695 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2446 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3198 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5163 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2822 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0259 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1569 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5197 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.245 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3131 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0256 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1533 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.289 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.626 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4417 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.5856 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9787 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.4106 -DE/DX = 0.0 ! ! A36 A(17,15,20) 106.9868 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.437 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6222 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.5929 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.982 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9855 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.4095 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.0515 -DE/DX = 0.0 ! ! A44 A(17,19,23) 134.8499 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0985 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0502 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.8524 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0972 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9174 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3463 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9638 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3469 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.343 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7585 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.007 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3548 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3376 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0102 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.812 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8452 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.857 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4567 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8862 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4116 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9499 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.2927 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -66.0051 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3587 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.5041 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -170.6819 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.4091 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7281 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -49.9141 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.4001 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.737 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 68.077 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3673 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3227 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9691 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3409 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5511 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.759 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8966 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.854 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.7986 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.3967 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4393 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.9082 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9815 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9759 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3234 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4874 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3745 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 170.6975 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7493 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3889 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 49.9342 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7553 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3829 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -68.0598 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0229 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0995 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6295 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0509 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0257 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2967 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6841 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2393 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0317 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0082 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6884 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 106.1673 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6792 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.001 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -151.1453 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -106.178 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 151.1419 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0024 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -111.112 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 69.0612 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -26.1856 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 0.5688 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -179.258 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 111.1136 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -69.051 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -0.5647 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 179.2708 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -153.6399 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 26.1955 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 0.9204 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -178.9496 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -0.922 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 178.9413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806387 -2.260654 0.707346 2 6 0 0.494572 -1.920056 -0.608348 3 6 0 -0.864273 -0.686588 1.387115 4 6 0 0.106256 -1.625229 1.735454 5 1 0 1.682557 -2.884960 0.934163 6 1 0 0.424648 -1.743537 2.781161 7 6 0 -0.909573 -1.576977 -0.968983 8 1 0 -0.928986 -0.942879 -1.896863 9 1 0 -1.432514 -2.538821 -1.232867 10 6 0 -1.672571 -0.884727 0.151470 11 1 0 -2.078280 0.099271 -0.209864 12 1 0 -2.565675 -1.510758 0.432015 13 1 0 -1.311095 -0.033236 2.154213 14 1 0 1.136381 -2.254620 -1.439666 15 6 0 0.612769 0.717806 0.641437 16 1 0 0.970983 0.871946 1.662049 17 6 0 1.319557 0.076449 -0.396601 18 1 0 2.321221 -0.353297 -0.321069 19 6 0 0.851288 0.675261 -1.675993 20 6 0 -0.291292 1.712148 0.002135 21 8 0 -0.129267 1.648703 -1.396708 22 8 0 -1.099044 2.529924 0.412516 23 8 0 1.124973 0.511423 -2.854111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393924 2.711046 0.000000 4 C 1.396766 2.393975 1.394386 0.000000 5 H 1.099490 2.172945 3.394753 2.171109 0.000000 6 H 2.171139 3.394822 2.172975 1.099488 2.509300 7 C 2.494396 1.489760 2.519135 2.889328 3.471588 8 H 3.395579 2.154453 3.294600 3.838106 4.313531 9 H 2.975648 2.118149 3.258523 3.466034 3.810446 10 C 2.889188 2.519075 1.489773 2.494309 3.983771 11 H 3.838206 3.294851 2.154467 3.395639 4.935416 12 H 3.465393 3.258065 2.118075 2.975108 4.493112 13 H 3.396844 3.801613 1.102251 2.172254 4.310778 14 H 2.172232 1.102244 3.801583 3.396863 2.516089 15 C 2.985475 2.921343 2.170256 2.635004 3.769623 16 H 3.278984 3.630006 2.423382 2.643677 3.892364 17 C 2.635165 2.170591 2.921127 2.985543 3.266901 18 H 2.643931 2.423615 3.629924 3.279203 2.897036 19 C 3.781788 2.828919 3.765689 4.181543 4.492115 20 C 4.181552 3.766055 2.828500 3.781604 5.089023 21 O 4.537132 3.707658 3.707221 4.537019 5.410154 22 O 5.164032 4.835710 3.369111 4.524181 6.109860 23 O 4.524365 3.369413 4.835320 5.164026 5.118333 6 7 8 9 10 6 H 0.000000 7 C 3.983901 0.000000 8 H 4.935311 1.124020 0.000000 9 H 4.493768 1.126164 1.800407 0.000000 10 C 3.471478 1.522101 2.179901 2.170264 0.000000 11 H 4.313562 2.179896 2.291925 2.902255 1.124017 12 H 3.809817 2.170220 2.902569 2.261150 1.126167 13 H 2.516147 3.506951 4.169493 4.214856 2.206055 14 H 4.310818 2.206052 2.489063 2.592827 3.506927 15 C 3.266806 3.190142 3.402624 4.278062 2.833895 16 H 2.896834 4.056605 4.423724 5.078452 3.515128 17 C 3.769799 2.833806 2.888904 3.887528 3.190153 18 H 3.892761 3.514998 3.659860 4.438290 4.056610 19 C 5.089089 2.945007 2.415892 3.967674 3.484688 20 C 4.491917 3.484779 3.325960 4.571472 2.945164 21 O 5.410056 3.346167 2.757897 4.388696 3.346178 22 O 5.118064 4.337173 4.174028 5.339538 3.472307 23 O 6.109958 3.471958 2.692594 4.298041 4.336934 11 12 13 14 15 11 H 0.000000 12 H 1.800487 0.000000 13 H 2.488973 2.592876 0.000000 14 H 4.169804 4.214467 4.882689 0.000000 15 C 2.889471 3.887526 2.560041 3.666125 0.000000 16 H 3.660477 4.438266 2.503889 4.407200 1.092578 17 C 3.403041 4.277950 3.665926 2.560356 1.410110 18 H 4.424115 5.078247 4.407174 2.504024 2.234387 19 C 3.326209 4.571434 4.455148 2.953190 2.330061 20 C 2.416535 3.967964 2.952593 4.455590 1.488203 21 O 2.758258 4.388906 4.103008 4.103613 2.360344 22 O 2.693386 4.298662 3.106165 5.596388 2.503294 23 O 4.174055 5.339355 5.595926 3.106730 3.538898 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693905 1.092573 0.000000 19 C 3.345974 1.488185 2.248210 0.000000 20 C 2.248242 2.330094 3.346004 2.279635 0.000000 21 O 3.342140 2.360358 3.342139 1.409637 1.409624 22 O 2.931763 3.538904 4.533135 3.406675 1.220506 23 O 4.533144 2.503282 2.931731 1.220536 3.406711 21 22 23 21 O 0.000000 22 O 2.233900 0.000000 23 O 2.233953 4.437504 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 2.306734 -0.698063 -0.663588 2 6 0 1.370936 -1.355488 0.134134 3 6 0 1.370376 1.355559 0.134375 4 6 0 2.306521 0.698703 -0.663426 5 1 0 2.915160 -1.254128 -1.391247 6 1 0 2.914887 1.255171 -1.390823 7 6 0 0.965856 -0.761246 1.438806 8 1 0 -0.044996 -1.146216 1.744416 9 1 0 1.692582 -1.130905 2.215638 10 6 0 0.965838 0.760855 1.439021 11 1 0 -0.044885 1.145709 1.745191 12 1 0 1.693003 1.130246 2.215573 13 1 0 1.211343 2.441376 0.031095 14 1 0 1.212236 -2.441312 0.030495 15 6 0 -0.292095 0.705109 -1.099770 16 1 0 0.066086 1.347060 -1.908058 17 6 0 -0.292052 -0.705002 -1.099887 18 1 0 0.066138 -1.346845 -1.908251 19 6 0 -1.425029 -1.139852 -0.238513 20 6 0 -1.425141 1.139782 -0.238367 21 8 0 -2.077263 -0.000091 0.273944 22 8 0 -1.886103 2.218654 0.098061 23 8 0 -1.885786 -2.218850 0.097901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200846 0.8808537 0.6754146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897094 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151510 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861884 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861884 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205123 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829384 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205253 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829373 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264546 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263240 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.148991 2 C -0.080676 3 C -0.080757 4 C -0.148940 5 H 0.140072 6 H 0.140078 7 C -0.151519 8 H 0.107493 9 H 0.102906 10 C -0.151510 11 H 0.107493 12 H 0.102895 13 H 0.138116 14 H 0.138116 15 C -0.205123 16 H 0.170616 17 C -0.205253 18 H 0.170627 19 C 0.322702 20 C 0.322704 21 O -0.264546 22 O -0.263240 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008918 2 C 0.057440 3 C 0.057359 4 C -0.008862 7 C 0.058880 10 C 0.058878 15 C -0.034507 17 C -0.034626 19 C 0.322702 20 C 0.322704 21 O -0.264546 22 O -0.263240 23 O -0.263264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0006 Z= -1.7788 Tot= 5.5639 N-N= 4.705599802749D+02 E-N=-8.432714213093D+02 KE=-4.715048864444D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RAM1|ZDO|C10H10O3|PW1413|08-Feb-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 scf=qc geom=connectivity integ ral=grid=ultrafine||psrwexotsopt2||0,1|C,0.8063868829,-2.2606544438,0. 7073458098|C,0.4945722679,-1.9200557644,-0.6083475851|C,-0.8642727022, -0.6865880873,1.3871149514|C,0.1062559424,-1.6252293824,1.7354540874|H ,1.682557153,-2.884960016,0.9341633039|H,0.424647884,-1.7435368201,2.7 811613178|C,-0.9095725645,-1.5769772575,-0.9689829415|H,-0.928986214,- 0.9428785119,-1.8968633253|H,-1.4325135197,-2.5388213315,-1.2328674173 |C,-1.6725714137,-0.8847268471,0.1514700224|H,-2.0782800526,0.09927133 6,-0.2098637989|H,-2.565674515,-1.5107578134,0.4320146643|H,-1.3110954 292,-0.0332363127,2.1542126877|H,1.1363806013,-2.2546199186,-1.4396664 129|C,0.6127689414,0.7178059684,0.6414369194|H,0.9709825719,0.87194623 68,1.6620494901|C,1.3195574231,0.0764487482,-0.3966009166|H,2.32122074 85,-0.3532966835,-0.3210694335|C,0.8512879587,0.6752608158,-1.67599286 2|C,-0.2912915467,1.7121478186,0.0021345905|O,-0.1292671733,1.64870255 35,-1.3967083275|O,-1.0990439009,2.5299236438,0.4125156467|O,1.1249725 266,0.5114226991,-2.8541105811||Version=EM64W-G09RevD.01|State=1-A|HF= -0.0504198|RMSD=0.000e+000|RMSF=1.200e-005|Dipole=0.4984389,-1.6447418 ,1.3557695|PG=C01 [X(C10H10O3)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:36:36 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,8=3,35=1,98=1/8; 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\psrwexotsopt2.chk" ------------- psrwexotsopt2 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8063868829,-2.2606544438,0.7073458098 C,0,0.4945722679,-1.9200557644,-0.6083475851 C,0,-0.8642727022,-0.6865880873,1.3871149514 C,0,0.1062559424,-1.6252293824,1.7354540874 H,0,1.682557153,-2.884960016,0.9341633039 H,0,0.424647884,-1.7435368201,2.7811613178 C,0,-0.9095725645,-1.5769772575,-0.9689829415 H,0,-0.928986214,-0.9428785119,-1.8968633253 H,0,-1.4325135197,-2.5388213315,-1.2328674173 C,0,-1.6725714137,-0.8847268471,0.1514700224 H,0,-2.0782800526,0.099271336,-0.2098637989 H,0,-2.565674515,-1.5107578134,0.4320146643 H,0,-1.3110954292,-0.0332363127,2.1542126877 H,0,1.1363806013,-2.2546199186,-1.4396664129 C,0,0.6127689414,0.7178059684,0.6414369194 H,0,0.9709825719,0.8719462368,1.6620494901 C,0,1.3195574231,0.0764487482,-0.3966009166 H,0,2.3212207485,-0.3532966835,-0.3210694335 C,0,0.8512879587,0.6752608158,-1.675992862 C,0,-0.2912915467,1.7121478186,0.0021345905 O,0,-0.1292671733,1.6487025535,-1.3967083275 O,0,-1.0990439009,2.5299236438,0.4125156467 O,0,1.1249725266,0.5114226991,-2.8541105811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1706 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1703 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1196 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7673 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3917 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6988 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4838 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7303 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.8576 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.7893 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 97.5536 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6903 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.4844 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.7362 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.8563 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.808 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 97.5527 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1149 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3948 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7695 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.2446 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.3198 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5163 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2822 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.0259 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1569 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5197 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.245 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.3131 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.0256 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1533 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.289 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.626 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.4417 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 99.5856 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9787 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 120.4106 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 106.9868 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.437 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.6222 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.5929 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.982 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 106.9855 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.4095 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.0515 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 134.8499 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0985 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.0502 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.8524 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.0972 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3463 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.9638 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.5484 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.3469 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.343 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -101.7585 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.007 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3548 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3376 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0102 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.812 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.8452 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.857 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.4567 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.8862 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.4116 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 57.9499 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.2927 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -66.0051 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -59.3587 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.5041 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -170.6819 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.4091 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -170.7281 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -49.9141 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.4001 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -52.737 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 68.077 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.3673 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.3227 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -168.9691 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3409 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.5511 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.759 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.8966 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.854 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.7986 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.3967 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.4393 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.9082 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.9815 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -57.9759 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.3234 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.4874 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 59.3745 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 170.6975 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 170.7493 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3889 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 49.9342 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 52.7553 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.3829 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -68.0598 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0229 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.0995 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6295 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.0509 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0257 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2967 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6841 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2393 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0317 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0082 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.6884 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 106.1673 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 102.6792 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -151.1453 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -106.178 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 151.1419 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0024 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -111.112 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) 69.0612 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 153.6412 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) -26.1856 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 0.5688 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) -179.258 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) 111.1136 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) -69.051 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) -0.5647 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 179.2708 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) -153.6399 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 26.1955 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) 0.9204 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -178.9496 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) -0.922 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 178.9413 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 0.806387 -2.260654 0.707346 2 6 0 0.494572 -1.920056 -0.608348 3 6 0 -0.864273 -0.686588 1.387115 4 6 0 0.106256 -1.625229 1.735454 5 1 0 1.682557 -2.884960 0.934163 6 1 0 0.424648 -1.743537 2.781161 7 6 0 -0.909573 -1.576977 -0.968983 8 1 0 -0.928986 -0.942879 -1.896863 9 1 0 -1.432514 -2.538821 -1.232867 10 6 0 -1.672571 -0.884727 0.151470 11 1 0 -2.078280 0.099271 -0.209864 12 1 0 -2.565675 -1.510758 0.432015 13 1 0 -1.311095 -0.033236 2.154213 14 1 0 1.136381 -2.254620 -1.439666 15 6 0 0.612769 0.717806 0.641437 16 1 0 0.970983 0.871946 1.662049 17 6 0 1.319557 0.076449 -0.396601 18 1 0 2.321221 -0.353297 -0.321069 19 6 0 0.851288 0.675261 -1.675993 20 6 0 -0.291292 1.712148 0.002135 21 8 0 -0.129267 1.648703 -1.396708 22 8 0 -1.099044 2.529924 0.412516 23 8 0 1.124973 0.511423 -2.854111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393924 2.711046 0.000000 4 C 1.396766 2.393975 1.394386 0.000000 5 H 1.099490 2.172945 3.394753 2.171109 0.000000 6 H 2.171139 3.394822 2.172975 1.099488 2.509300 7 C 2.494396 1.489760 2.519135 2.889328 3.471588 8 H 3.395579 2.154453 3.294600 3.838106 4.313531 9 H 2.975648 2.118149 3.258523 3.466034 3.810446 10 C 2.889188 2.519075 1.489773 2.494309 3.983771 11 H 3.838206 3.294851 2.154467 3.395639 4.935416 12 H 3.465393 3.258065 2.118075 2.975108 4.493112 13 H 3.396844 3.801613 1.102251 2.172254 4.310778 14 H 2.172232 1.102244 3.801583 3.396863 2.516089 15 C 2.985475 2.921343 2.170256 2.635004 3.769623 16 H 3.278984 3.630006 2.423382 2.643677 3.892364 17 C 2.635165 2.170591 2.921127 2.985543 3.266901 18 H 2.643931 2.423615 3.629924 3.279203 2.897036 19 C 3.781788 2.828919 3.765689 4.181543 4.492115 20 C 4.181552 3.766055 2.828500 3.781604 5.089023 21 O 4.537132 3.707658 3.707221 4.537019 5.410154 22 O 5.164032 4.835710 3.369111 4.524181 6.109860 23 O 4.524365 3.369413 4.835320 5.164026 5.118333 6 7 8 9 10 6 H 0.000000 7 C 3.983901 0.000000 8 H 4.935311 1.124020 0.000000 9 H 4.493768 1.126164 1.800407 0.000000 10 C 3.471478 1.522101 2.179901 2.170264 0.000000 11 H 4.313562 2.179896 2.291925 2.902255 1.124017 12 H 3.809817 2.170220 2.902569 2.261150 1.126167 13 H 2.516147 3.506951 4.169493 4.214856 2.206055 14 H 4.310818 2.206052 2.489063 2.592827 3.506927 15 C 3.266806 3.190142 3.402624 4.278062 2.833895 16 H 2.896834 4.056605 4.423724 5.078452 3.515128 17 C 3.769799 2.833806 2.888904 3.887528 3.190153 18 H 3.892761 3.514998 3.659860 4.438290 4.056610 19 C 5.089089 2.945007 2.415892 3.967674 3.484688 20 C 4.491917 3.484779 3.325960 4.571472 2.945164 21 O 5.410056 3.346167 2.757897 4.388696 3.346178 22 O 5.118064 4.337173 4.174028 5.339538 3.472307 23 O 6.109958 3.471958 2.692594 4.298041 4.336934 11 12 13 14 15 11 H 0.000000 12 H 1.800487 0.000000 13 H 2.488973 2.592876 0.000000 14 H 4.169804 4.214467 4.882689 0.000000 15 C 2.889471 3.887526 2.560041 3.666125 0.000000 16 H 3.660477 4.438266 2.503889 4.407200 1.092578 17 C 3.403041 4.277950 3.665926 2.560356 1.410110 18 H 4.424115 5.078247 4.407174 2.504024 2.234387 19 C 3.326209 4.571434 4.455148 2.953190 2.330061 20 C 2.416535 3.967964 2.952593 4.455590 1.488203 21 O 2.758258 4.388906 4.103008 4.103613 2.360344 22 O 2.693386 4.298662 3.106165 5.596388 2.503294 23 O 4.174055 5.339355 5.595926 3.106730 3.538898 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693905 1.092573 0.000000 19 C 3.345974 1.488185 2.248210 0.000000 20 C 2.248242 2.330094 3.346004 2.279635 0.000000 21 O 3.342140 2.360358 3.342139 1.409637 1.409624 22 O 2.931763 3.538904 4.533135 3.406675 1.220506 23 O 4.533144 2.503282 2.931731 1.220536 3.406711 21 22 23 21 O 0.000000 22 O 2.233900 0.000000 23 O 2.233953 4.437504 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 2.306734 -0.698063 -0.663588 2 6 0 1.370936 -1.355488 0.134134 3 6 0 1.370376 1.355559 0.134375 4 6 0 2.306521 0.698703 -0.663426 5 1 0 2.915160 -1.254128 -1.391247 6 1 0 2.914887 1.255171 -1.390823 7 6 0 0.965856 -0.761246 1.438806 8 1 0 -0.044996 -1.146216 1.744416 9 1 0 1.692582 -1.130905 2.215638 10 6 0 0.965838 0.760855 1.439021 11 1 0 -0.044885 1.145709 1.745191 12 1 0 1.693003 1.130246 2.215573 13 1 0 1.211343 2.441376 0.031095 14 1 0 1.212236 -2.441312 0.030495 15 6 0 -0.292095 0.705109 -1.099770 16 1 0 0.066086 1.347060 -1.908058 17 6 0 -0.292052 -0.705002 -1.099887 18 1 0 0.066138 -1.346845 -1.908251 19 6 0 -1.425029 -1.139852 -0.238513 20 6 0 -1.425141 1.139782 -0.238367 21 8 0 -2.077263 -0.000091 0.273944 22 8 0 -1.886103 2.218654 0.098061 23 8 0 -1.885786 -2.218850 0.097901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200846 0.8808537 0.6754146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5599802749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexotsopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep J ints in memory in canonical form, NReq=916568. SCF Done: E(RAM1) = -0.504198357417E-01 a.u. after 1 cycles Convg = 0.1908D-08 1 Fock formations. S**2 = 0.0000 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44459 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897094 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151510 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861884 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861884 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205123 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829384 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205253 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829373 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677298 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264546 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263240 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.148991 2 C -0.080676 3 C -0.080757 4 C -0.148940 5 H 0.140072 6 H 0.140078 7 C -0.151519 8 H 0.107493 9 H 0.102906 10 C -0.151510 11 H 0.107493 12 H 0.102895 13 H 0.138116 14 H 0.138116 15 C -0.205123 16 H 0.170616 17 C -0.205253 18 H 0.170627 19 C 0.322702 20 C 0.322704 21 O -0.264546 22 O -0.263240 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008918 2 C 0.057440 3 C 0.057359 4 C -0.008862 7 C 0.058880 10 C 0.058878 15 C -0.034507 17 C -0.034626 19 C 0.322702 20 C 0.322704 21 O -0.264546 22 O -0.263240 23 O -0.263264 APT charges: 1 1 C -0.157219 2 C -0.119275 3 C -0.119659 4 C -0.156953 5 H 0.140641 6 H 0.140658 7 C -0.063209 8 H 0.057113 9 H 0.058158 10 C -0.063132 11 H 0.057105 12 H 0.058127 13 H 0.098385 14 H 0.098360 15 C -0.135834 16 H 0.094432 17 C -0.136250 18 H 0.094461 19 C 1.155040 20 C 1.154941 21 O -0.819600 22 O -0.718150 23 O -0.718159 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016577 2 C -0.020914 3 C -0.021274 4 C -0.016295 7 C 0.052062 10 C 0.052099 15 C -0.041402 17 C -0.041790 19 C 1.155040 20 C 1.154941 21 O -0.819600 22 O -0.718150 23 O -0.718159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0006 Z= -1.7788 Tot= 5.5639 N-N= 4.705599802749D+02 E-N=-8.432714213093D+02 KE=-4.715048864444D+01 Exact polarizability: 112.807 0.002 122.737 -7.071 -0.001 70.266 Approx polarizability: 87.611 0.003 117.867 -8.110 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1487 -1.7045 -1.0917 -0.0047 0.1793 1.2276 Low frequencies --- 2.1906 60.8610 123.8414 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3366947 16.5301753 8.9858302 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1487 60.8609 123.8414 Red. masses -- 7.0434 4.4899 7.1635 Frc consts -- 2.7372 0.0098 0.0647 IR Inten -- 96.9231 0.5532 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 6 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 7 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1928 167.4514 218.9452 Red. masses -- 8.3698 14.3895 4.4339 Frc consts -- 0.0955 0.2377 0.1252 IR Inten -- 4.1528 0.3644 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 7 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 10 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 12 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7679 257.8586 359.4584 Red. masses -- 3.8324 1.9109 3.0033 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3489 0.1318 2.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 6 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 7 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 9 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 10 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 -0.23 -0.01 -0.05 -0.40 0.20 0.14 0.33 0.01 -0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.05 20 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6076 446.5921 500.8268 Red. masses -- 11.0310 7.0448 2.1239 Frc consts -- 0.9916 0.8278 0.3139 IR Inten -- 19.5830 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 5 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 6 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 7 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 8 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 10 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 13 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 14 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 15 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 16 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 17 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 18 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 19 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 21 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9083 581.9203 601.5050 Red. masses -- 6.2302 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4648 0.4702 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 -0.01 0.00 0.03 -0.10 0.07 0.12 0.03 0.31 0.04 3 6 0.01 0.00 -0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 0.05 0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 6 1 0.15 0.00 0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 7 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 8 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 10 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 12 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 14 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 6 -0.19 0.14 0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 16 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 6 0.19 0.14 -0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 18 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 20 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 21 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 22 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2230 698.1007 734.5296 Red. masses -- 6.7828 12.1759 6.0648 Frc consts -- 1.8166 3.4961 1.9279 IR Inten -- 9.2675 0.8721 4.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 -0.13 0.02 0.01 0.02 0.00 0.04 0.00 0.02 3 6 0.02 0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 0.06 0.07 0.02 -0.01 0.01 0.03 0.00 0.03 6 1 0.06 -0.06 0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 7 6 0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 8 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 10 6 0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.05 0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 13 1 0.23 0.17 0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 14 1 0.23 -0.17 0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 15 6 0.05 0.03 0.09 -0.11 0.03 0.05 0.23 0.20 0.07 16 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 17 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 18 1 0.29 0.08 0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 19 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 21 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 22 8 0.05 0.05 0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5481 802.3348 819.7702 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5766 72.0878 0.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 7 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 9 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 13 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5778 891.9166 971.0709 Red. masses -- 1.5090 1.1532 1.4850 Frc consts -- 0.6847 0.5405 0.8251 IR Inten -- 1.2856 13.6423 1.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 5 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 6 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 7 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 8 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 9 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 12 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 13 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 14 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 19 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 20 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7482 984.8479 996.8517 Red. masses -- 1.3222 1.4605 2.0543 Frc consts -- 0.7432 0.8346 1.2027 IR Inten -- 0.0541 2.7341 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 0.02 -0.01 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 6 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 7 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.03 -0.15 -0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 10 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 19 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 -0.01 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 28 29 30 A A A Frequencies -- 1059.1459 1063.8244 1069.0034 Red. masses -- 1.6384 2.0734 2.1177 Frc consts -- 1.0829 1.3825 1.4258 IR Inten -- 0.0562 1.9140 19.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 6 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 7 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 9 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 13 1 -0.16 -0.03 -0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 19 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9746 1099.5854 1101.8367 Red. masses -- 1.1734 5.1386 1.6995 Frc consts -- 0.8305 3.6606 1.2156 IR Inten -- 3.2099 2.8605 9.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 6 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 7 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 9 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 0.02 0.03 -0.03 0.01 0.00 0.00 0.07 0.26 -0.12 12 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 19 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6180 1167.4980 1182.3540 Red. masses -- 1.1603 1.1564 1.2252 Frc consts -- 0.9209 0.9287 1.0091 IR Inten -- 1.3471 3.2286 0.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 5 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 6 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 7 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.07 0.02 -0.08 0.01 9 1 -0.09 0.39 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.38 0.29 0.02 0.51 -0.18 -0.05 -0.10 0.12 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.06 0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7049 1203.0852 1208.2775 Red. masses -- 1.4762 1.5008 2.0303 Frc consts -- 1.2497 1.2798 1.7464 IR Inten -- 91.8336 0.8589 162.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 4 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 5 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 6 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 14 1 0.31 0.01 -0.47 0.11 0.10 -0.21 -0.25 -0.01 0.42 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 16 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 19 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7547 1303.9846 1335.8907 Red. masses -- 1.1072 2.6345 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2027 0.0538 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5337 1401.5437 1409.3833 Red. masses -- 8.1505 1.1166 3.5027 Frc consts -- 9.2987 1.2923 4.0994 IR Inten -- 220.4087 5.3847 1.5288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.26 -0.19 0.07 0.19 -0.18 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1990 1442.3933 1470.7239 Red. masses -- 1.1210 2.2876 6.0530 Frc consts -- 1.3228 2.8041 7.7141 IR Inten -- 3.2418 2.8747 95.6588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 6 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 0.23 0.23 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1148 1665.6806 1691.7422 Red. masses -- 4.5782 9.5867 8.3905 Frc consts -- 6.4314 15.6712 14.1484 IR Inten -- 1.9061 14.3357 17.1333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 6 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 7 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 18 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7170 2176.0899 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1431 35.9101 5.6898 IR Inten -- 632.3407 202.3208 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4048 3071.9388 3073.1760 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0980 11.7095 4.7071 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 8 1 0.38 0.16 -0.13 0.50 0.18 -0.13 0.50 0.18 -0.13 9 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.49 0.17 0.13 12 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.30 0.14 0.30 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3165.2118 3166.3798 3186.6479 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6751 4.6960 32.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 0.06 -0.05 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 6 1 -0.06 -0.06 0.07 -0.08 -0.07 0.09 0.39 0.35 -0.46 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 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.70 -0.07 -0.10 0.67 -0.07 -0.02 0.11 -0.01 14 1 0.10 0.67 0.07 -0.10 -0.69 -0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 61 62 63 A A A Frequencies -- 3196.8489 3224.5219 3230.6179 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6198 6.6848 IR Inten -- 59.2421 46.3285 82.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.42 0.52 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 -- 1479.193512048.854612672.04960 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 -0.00001 Z 0.00255 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) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88085 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.7 (Joules/Mol) 116.27764 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.18 200.27 240.92 315.01 (Kelvin) 337.78 371.00 517.18 562.00 642.55 720.58 798.39 837.25 865.43 970.06 1004.41 1056.82 1110.08 1154.38 1179.47 1262.64 1283.27 1397.15 1405.32 1416.97 1434.25 1523.87 1530.60 1538.06 1576.86 1582.06 1585.30 1669.87 1679.77 1701.14 1724.67 1730.97 1738.44 1788.04 1876.14 1922.05 2002.10 2016.51 2027.79 2036.15 2075.28 2116.04 2221.63 2396.54 2434.04 3019.58 3130.90 4288.60 4321.22 4419.83 4421.61 4554.03 4555.71 4584.87 4599.55 4639.36 4648.13 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165198D-68 -68.781996 -158.376398 Total V=0 0.281842D+17 16.450006 37.877539 Vib (Bot) 0.173641D-82 -82.760348 -190.562744 Vib (Bot) 1 0.339268D+01 0.530543 1.221622 Vib (Bot) 2 0.164866D+01 0.217132 0.499966 Vib (Bot) 3 0.146114D+01 0.164691 0.379215 Vib (Bot) 4 0.120448D+01 0.080801 0.186051 Vib (Bot) 5 0.903838D+00 -0.043909 -0.101105 Vib (Bot) 6 0.837184D+00 -0.077179 -0.177711 Vib (Bot) 7 0.754040D+00 -0.122606 -0.282310 Vib (Bot) 8 0.510092D+00 -0.292352 -0.673165 Vib (Bot) 9 0.459420D+00 -0.337790 -0.777790 Vib (Bot) 10 0.385051D+00 -0.414482 -0.954380 Vib (Bot) 11 0.327923D+00 -0.484228 -1.114977 Vib (Bot) 12 0.281474D+00 -0.550562 -1.267715 Vib (Bot) 13 0.261357D+00 -0.582766 -1.341868 Vib (Bot) 14 0.247859D+00 -0.605795 -1.394894 Vib (V=0) 0.296247D+03 2.471654 5.691193 Vib (V=0) 1 0.392933D+01 0.594319 1.368469 Vib (V=0) 2 0.222282D+01 0.346904 0.798775 Vib (V=0) 3 0.204432D+01 0.310549 0.715065 Vib (V=0) 4 0.180414D+01 0.256270 0.590084 Vib (V=0) 5 0.153292D+01 0.185519 0.427174 Vib (V=0) 6 0.147513D+01 0.168830 0.388746 Vib (V=0) 7 0.140475D+01 0.147600 0.339861 Vib (V=0) 8 0.121428D+01 0.084318 0.194150 Vib (V=0) 9 0.117902D+01 0.071521 0.164683 Vib (V=0) 10 0.113108D+01 0.053494 0.123174 Vib (V=0) 11 0.109794D+01 0.040579 0.093437 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027018 0.062212 Vib (V=0) 14 0.105806D+01 0.024511 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008037 13.834016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000925 0.000000161 -0.000016109 2 6 0.000000134 0.000011599 0.000021190 3 6 -0.000005366 -0.000020492 0.000000139 4 6 -0.000003602 0.000006453 -0.000006664 5 1 -0.000002414 -0.000003861 -0.000002698 6 1 0.000000946 0.000003651 -0.000001635 7 6 -0.000001900 0.000005712 0.000012817 8 1 -0.000003187 -0.000000177 -0.000000658 9 1 0.000003517 -0.000002195 0.000005582 10 6 0.000006339 -0.000002330 -0.000008986 11 1 0.000001357 -0.000001766 -0.000001451 12 1 -0.000002279 0.000005110 0.000000457 13 1 0.000001828 -0.000002717 0.000000304 14 1 0.000001030 -0.000001650 0.000001122 15 6 0.000003216 0.000000419 -0.000005106 16 1 0.000000439 0.000003341 0.000002130 17 6 -0.000004244 0.000011617 0.000002088 18 1 -0.000002438 -0.000006596 0.000001513 19 6 -0.000000398 -0.000002645 -0.000003035 20 6 0.000043571 -0.000033923 -0.000018307 21 8 0.000004571 -0.000008384 -0.000011742 22 8 -0.000043129 0.000037085 0.000030207 23 8 0.000002936 0.000001587 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043571 RMS 0.000011995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063548 RMS 0.000006066 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 --- -0.06891 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16821 0.17316 0.25815 Eigenvalues --- 0.30815 0.31428 0.31613 0.32105 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38077 0.38879 0.39480 0.40226 Eigenvalues --- 0.40624 0.43480 0.50258 0.53254 0.60944 Eigenvalues --- 0.67504 1.17553 1.18493 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D67 D69 1 -0.56844 -0.56824 0.14906 0.13628 -0.13628 R7 R1 R2 D29 D1 1 0.13100 0.13097 -0.12990 0.11397 -0.11395 Angle between quadratic step and forces= 78.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014490 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00002 0.00000 0.00000 0.00000 2.63499 R2 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 4.10182 0.00000 0.00000 -0.00037 -0.00037 4.10145 R7 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 2.81526 0.00000 0.00000 -0.00002 -0.00002 2.81524 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10119 0.00001 0.00000 0.00026 0.00026 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87635 -0.00001 0.00000 -0.00004 -0.00004 2.87632 R15 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66472 -0.00001 0.00000 0.00000 0.00000 2.66472 R19 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81227 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R25 2.30642 0.00006 0.00000 0.00006 0.00006 2.30648 A1 2.06158 0.00000 0.00000 -0.00006 -0.00006 2.06152 A2 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10123 0.00000 0.00000 0.00005 0.00005 2.10129 A4 2.08914 0.00000 0.00000 -0.00007 -0.00007 2.08907 A5 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A6 1.61845 0.00000 0.00000 0.00007 0.00007 1.61852 A7 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A8 1.74165 0.00000 0.00000 0.00018 0.00018 1.74184 A9 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A10 2.08899 0.00000 0.00000 0.00008 0.00008 2.08907 A11 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A12 1.61855 0.00000 0.00000 -0.00003 -0.00003 1.61852 A13 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A14 1.74198 0.00000 0.00000 -0.00014 -0.00014 1.74184 A15 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A16 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A19 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A20 1.87308 0.00000 0.00000 -0.00009 -0.00009 1.87300 A21 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A22 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A23 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A24 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A25 1.98129 -0.00001 0.00000 -0.00004 -0.00004 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90508 0.00000 0.00000 0.00005 0.00005 1.90514 A30 1.85509 0.00000 0.00000 -0.00006 -0.00006 1.85503 A31 1.56427 0.00000 0.00000 -0.00004 -0.00004 1.56423 A32 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A33 1.73810 0.00000 0.00000 0.00006 0.00006 1.73816 A34 2.19874 0.00000 0.00000 0.00004 0.00004 2.19878 A35 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A36 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A37 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A38 1.56420 0.00000 0.00000 0.00002 0.00002 1.56423 A39 1.73822 0.00000 0.00000 -0.00007 -0.00007 1.73816 A40 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A41 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A42 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A48 2.02628 0.00001 0.00000 0.00004 0.00004 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59946 0.00000 0.00000 -0.00022 -0.00022 -0.59968 D2 2.94897 0.00000 0.00000 0.00007 0.00007 2.94904 D3 1.19639 0.00000 0.00000 0.00002 0.00002 1.19642 D4 2.71131 0.00000 0.00000 -0.00027 -0.00027 2.71104 D5 -0.02344 0.00000 0.00000 0.00002 0.00002 -0.02342 D6 -1.77602 0.00000 0.00000 -0.00002 -0.00002 -1.77605 D7 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D8 -2.97325 0.00000 0.00000 0.00013 0.00013 -2.97312 D9 2.97295 0.00000 0.00000 0.00017 0.00017 2.97312 D10 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D11 2.73689 0.00000 0.00000 0.00041 0.00041 2.73730 D12 -1.53319 0.00000 0.00000 0.00044 0.00044 -1.53274 D13 0.57346 0.00000 0.00000 0.00039 0.00039 0.57385 D14 -0.79337 0.00000 0.00000 0.00013 0.00013 -0.79324 D15 1.21974 0.00000 0.00000 0.00016 0.00016 1.21991 D16 -2.95679 0.00000 0.00000 0.00010 0.00010 -2.95669 D17 1.01142 0.00000 0.00000 0.00023 0.00023 1.01165 D18 3.02453 0.00000 0.00000 0.00026 0.00026 3.02479 D19 -1.15201 0.00000 0.00000 0.00020 0.00020 -1.15180 D20 -1.03601 0.00000 0.00000 -0.00015 -0.00015 -1.03615 D21 1.19562 0.00000 0.00000 -0.00015 -0.00015 1.19547 D22 -2.97896 0.00000 0.00000 -0.00014 -0.00014 -2.97911 D23 1.07179 0.00000 0.00000 -0.00017 -0.00017 1.07162 D24 -2.97977 0.00000 0.00000 -0.00018 -0.00018 -2.97995 D25 -0.87117 0.00000 0.00000 -0.00017 -0.00017 -0.87134 D26 3.13112 0.00000 0.00000 -0.00013 -0.00013 3.13099 D27 -0.92043 0.00000 0.00000 -0.00014 -0.00014 -0.92058 D28 1.18817 0.00000 0.00000 -0.00013 -0.00013 1.18804 D29 0.59982 0.00000 0.00000 -0.00014 -0.00014 0.59968 D30 -2.71089 0.00000 0.00000 -0.00015 -0.00015 -2.71104 D31 -2.94907 0.00000 0.00000 0.00002 0.00002 -2.94904 D32 0.02340 0.00000 0.00000 0.00002 0.00002 0.02342 D33 -1.19644 0.00000 0.00000 0.00002 0.00002 -1.19642 D34 1.77603 0.00000 0.00000 0.00002 0.00002 1.77605 D35 -0.57415 0.00000 0.00000 0.00031 0.00031 -0.57385 D36 -2.73762 0.00000 0.00000 0.00032 0.00032 -2.73730 D37 1.53237 0.00000 0.00000 0.00037 0.00037 1.53274 D38 2.95653 0.00000 0.00000 0.00016 0.00016 2.95669 D39 0.79306 0.00000 0.00000 0.00018 0.00018 0.79324 D40 -1.22013 0.00000 0.00000 0.00022 0.00022 -1.21990 D41 1.15159 0.00000 0.00000 0.00021 0.00021 1.15180 D42 -1.01187 0.00000 0.00000 0.00022 0.00022 -1.01165 D43 -3.02506 0.00000 0.00000 0.00027 0.00027 -3.02479 D44 -1.19533 0.00000 0.00000 -0.00014 -0.00014 -1.19547 D45 1.03628 0.00000 0.00000 -0.00013 -0.00013 1.03615 D46 2.97923 0.00000 0.00000 -0.00013 -0.00013 2.97911 D47 2.98014 0.00000 0.00000 -0.00019 -0.00019 2.97995 D48 -1.07144 0.00000 0.00000 -0.00018 -0.00018 -1.07162 D49 0.87152 0.00000 0.00000 -0.00018 -0.00018 0.87134 D50 0.92075 0.00000 0.00000 -0.00018 -0.00018 0.92058 D51 -3.13082 0.00000 0.00000 -0.00017 -0.00017 -3.13099 D52 -1.18787 0.00000 0.00000 -0.00017 -0.00017 -1.18804 D53 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D54 2.16594 0.00000 0.00000 -0.00041 -0.00041 2.16554 D55 -2.08793 0.00000 0.00000 -0.00045 -0.00045 -2.08838 D56 -2.16510 0.00000 0.00000 -0.00044 -0.00044 -2.16554 D57 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D58 2.02976 0.00000 0.00000 -0.00049 -0.00049 2.02927 D59 2.08888 0.00000 0.00000 -0.00050 -0.00050 2.08838 D60 -2.02876 0.00000 0.00000 -0.00051 -0.00051 -2.02927 D61 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D62 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D63 -1.79225 0.00000 0.00000 0.00009 0.00009 -1.79216 D64 1.85297 0.00000 0.00000 0.00009 0.00009 1.85306 D65 1.79209 0.00000 0.00000 0.00007 0.00007 1.79216 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 -2.63798 0.00000 0.00000 0.00001 0.00001 -2.63797 D68 -1.85316 0.00000 0.00000 0.00010 0.00010 -1.85306 D69 2.63792 0.00000 0.00000 0.00005 0.00005 2.63797 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 -1.93927 0.00000 0.00000 0.00003 0.00003 -1.93924 D72 1.20535 0.00000 0.00000 -0.00007 -0.00007 1.20527 D73 2.68154 0.00000 0.00000 0.00004 0.00004 2.68159 D74 -0.45703 0.00000 0.00000 -0.00006 -0.00006 -0.45709 D75 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D76 -3.12864 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D77 1.93930 0.00000 0.00000 -0.00005 -0.00005 1.93924 D78 -1.20517 0.00000 0.00000 -0.00010 -0.00010 -1.20527 D79 -0.00986 0.00000 0.00000 -0.00007 -0.00007 -0.00992 D80 3.12887 0.00000 0.00000 -0.00012 -0.00012 3.12875 D81 -2.68152 0.00000 0.00000 -0.00006 -0.00006 -2.68159 D82 0.45720 0.00000 0.00000 -0.00011 -0.00011 0.45709 D83 0.01606 0.00000 0.00000 0.00007 0.00007 0.01613 D84 -3.12326 0.00000 0.00000 0.00010 0.00010 -3.12316 D85 -0.01609 0.00000 0.00000 -0.00004 -0.00004 -0.01613 D86 3.12312 0.00000 0.00000 0.00004 0.00004 3.12316 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.565246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1706 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1703 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.1196 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7673 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3917 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4838 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7303 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.8576 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.7893 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5536 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6903 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4844 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7362 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8563 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.808 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5527 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1149 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3948 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7695 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2446 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.3198 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5163 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2822 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0259 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1569 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5197 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.245 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.3131 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0256 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1533 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.289 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.626 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4417 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.5856 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9787 -DE/DX = 0.0 ! ! A35 A(16,15,20) 120.4106 -DE/DX = 0.0 ! ! A36 A(17,15,20) 106.9868 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.437 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6222 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.5929 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.982 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9855 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.4095 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.0515 -DE/DX = 0.0 ! ! A44 A(17,19,23) 134.8499 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0985 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0502 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.8524 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0972 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9174 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3463 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9638 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3469 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.343 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7585 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.007 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3548 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3376 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0102 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.812 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8452 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.857 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4567 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8862 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4116 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9499 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.2927 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -66.0051 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.3587 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.5041 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -170.6819 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.4091 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7281 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -49.9141 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.4001 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.737 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 68.077 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3673 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3227 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9691 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3409 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5511 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.759 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8966 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.854 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.7986 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.3967 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4393 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.9082 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9815 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9759 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3234 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4874 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3745 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 170.6975 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7493 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3889 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 49.9342 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7553 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3829 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -68.0598 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0229 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0995 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6295 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0509 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0257 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2967 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6841 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2393 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0317 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0082 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6884 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 106.1673 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6792 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.001 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -151.1453 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -106.178 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 151.1419 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0024 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -111.112 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 69.0612 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 153.6412 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -26.1856 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 0.5688 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -179.258 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 111.1136 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -69.051 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -0.5647 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 179.2708 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -153.6399 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 26.1955 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 0.9204 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -178.9496 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -0.922 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:36:40 2016.