Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3440. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- PSRWENDOPRODUCTB3LYP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0491 -1.45868 0.88998 C 0.79038 -1.44711 -0.62848 C -1.16829 -0.55932 0.75287 C 0.15476 -0.66548 1.53913 H 1.83659 -2.00391 1.36694 H 0.33897 -0.18853 2.47907 C -0.40635 -2.30273 -0.94325 H -0.75403 -1.99001 -1.90565 H -0.22192 -3.35648 -0.96589 C -1.42454 -1.99865 0.2001 H -2.41029 -2.14274 -0.19033 H -1.27038 -2.64946 1.0353 H -1.97566 -0.25384 1.38511 H 1.66528 -1.73275 -1.17425 C -0.97594 0.35401 -0.4198 H -1.80008 0.16818 -1.07644 C 0.39098 0.01857 -0.97907 H 0.41388 0.20102 -2.03315 C 1.30181 1.00203 -0.25112 C -0.80677 1.84147 -0.09346 O 0.58562 2.20359 0.14851 O -1.7596 2.66275 -0.05913 O 2.51733 0.78914 -0.00463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5404 estimate D2E/DX2 ! ! R2 R(1,4) 1.3603 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5044 estimate D2E/DX2 ! ! R5 R(2,14) 1.07 estimate D2E/DX2 ! ! R6 R(2,17) 1.5591 estimate D2E/DX2 ! ! R7 R(3,4) 1.5427 estimate D2E/DX2 ! ! R8 R(3,10) 1.563 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(3,15) 1.4988 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.07 estimate D2E/DX2 ! ! R14 R(7,10) 1.5609 estimate D2E/DX2 ! ! R15 R(10,11) 1.07 estimate D2E/DX2 ! ! R16 R(10,12) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5145 estimate D2E/DX2 ! ! R19 R(15,20) 1.5322 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.5254 estimate D2E/DX2 ! ! R22 R(19,21) 1.4548 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4589 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.8309 estimate D2E/DX2 ! ! A2 A(2,1,5) 124.5307 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.6306 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.6077 estimate D2E/DX2 ! ! A5 A(1,2,14) 111.3135 estimate D2E/DX2 ! ! A6 A(1,2,17) 105.7695 estimate D2E/DX2 ! ! A7 A(7,2,14) 113.0707 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.4894 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.227 estimate D2E/DX2 ! ! A10 A(4,3,10) 104.9209 estimate D2E/DX2 ! ! A11 A(4,3,13) 111.445 estimate D2E/DX2 ! ! A12 A(4,3,15) 109.3075 estimate D2E/DX2 ! ! A13 A(10,3,13) 110.3761 estimate D2E/DX2 ! ! A14 A(10,3,15) 107.7885 estimate D2E/DX2 ! ! A15 A(13,3,15) 112.6549 estimate D2E/DX2 ! ! A16 A(1,4,3) 111.1467 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.4669 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.3809 estimate D2E/DX2 ! ! A19 A(2,7,8) 106.287 estimate D2E/DX2 ! ! A20 A(2,7,9) 115.3036 estimate D2E/DX2 ! ! A21 A(2,7,10) 104.7637 estimate D2E/DX2 ! ! A22 A(8,7,9) 108.9533 estimate D2E/DX2 ! ! A23 A(8,7,10) 112.9504 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.6499 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.3607 estimate D2E/DX2 ! ! A26 A(3,10,11) 113.8346 estimate D2E/DX2 ! ! A27 A(3,10,12) 105.0962 estimate D2E/DX2 ! ! A28 A(7,10,11) 107.905 estimate D2E/DX2 ! ! A29 A(7,10,12) 111.0561 estimate D2E/DX2 ! ! A30 A(11,10,12) 109.6115 estimate D2E/DX2 ! ! A31 A(3,15,16) 105.9897 estimate D2E/DX2 ! ! A32 A(3,15,17) 105.6515 estimate D2E/DX2 ! ! A33 A(3,15,20) 116.0473 estimate D2E/DX2 ! ! A34 A(16,15,17) 115.4729 estimate D2E/DX2 ! ! A35 A(16,15,20) 112.6033 estimate D2E/DX2 ! ! A36 A(17,15,20) 101.1872 estimate D2E/DX2 ! ! A37 A(2,17,15) 110.879 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.1075 estimate D2E/DX2 ! ! A39 A(2,17,19) 110.2329 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2016 estimate D2E/DX2 ! ! A41 A(15,17,19) 102.7034 estimate D2E/DX2 ! ! A42 A(18,17,19) 110.3295 estimate D2E/DX2 ! ! A43 A(17,19,21) 111.694 estimate D2E/DX2 ! ! A44 A(17,19,23) 124.1378 estimate D2E/DX2 ! ! A45 A(21,19,23) 124.1558 estimate D2E/DX2 ! ! A46 A(15,20,21) 112.4371 estimate D2E/DX2 ! ! A47 A(15,20,22) 123.7651 estimate D2E/DX2 ! ! A48 A(21,20,22) 123.7887 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.6668 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -76.1446 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 158.016 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 38.2925 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 104.8339 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -21.0055 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -140.729 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 27.2061 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -153.6096 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -153.7736 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 25.4107 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 159.9299 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -79.2449 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 40.1214 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -75.2418 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 45.5834 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 164.9496 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 45.956 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 166.7812 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -73.8526 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -69.9944 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 166.3728 estimate D2E/DX2 ! ! D22 D(1,2,17,19) 43.0491 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 46.5731 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -77.0597 estimate D2E/DX2 ! ! D25 D(7,2,17,19) 159.6166 estimate D2E/DX2 ! ! D26 D(14,2,17,15) 169.5706 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 45.9378 estimate D2E/DX2 ! ! D28 D(14,2,17,19) -77.3859 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 39.9519 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -139.2332 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 159.4111 estimate D2E/DX2 ! ! D32 D(13,3,4,6) -19.774 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -75.4118 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 105.4031 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -71.791 estimate D2E/DX2 ! ! D36 D(4,3,10,11) 167.4463 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 47.498 estimate D2E/DX2 ! ! D38 D(13,3,10,7) 168.0372 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 47.2745 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -72.6738 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 44.6228 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -76.1398 estimate D2E/DX2 ! ! D43 D(15,3,10,12) 163.9118 estimate D2E/DX2 ! ! D44 D(4,3,15,16) 163.5912 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 40.573 estimate D2E/DX2 ! ! D46 D(4,3,15,20) -70.601 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 50.0796 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -72.9386 estimate D2E/DX2 ! ! D49 D(10,3,15,20) 175.8875 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -71.9361 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 165.0456 estimate D2E/DX2 ! ! D52 D(13,3,15,20) 53.8717 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 27.032 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 151.3405 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -88.5042 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -88.2167 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 36.0917 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 156.2471 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 150.7736 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -84.918 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 35.2374 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 25.4914 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 150.2105 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -92.2457 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -91.2747 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 33.4444 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 150.9882 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 146.8414 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -88.4395 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 29.1043 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 88.3704 estimate D2E/DX2 ! ! D72 D(3,15,20,22) -92.6964 estimate D2E/DX2 ! ! D73 D(16,15,20,21) -149.2451 estimate D2E/DX2 ! ! D74 D(16,15,20,22) 29.6881 estimate D2E/DX2 ! ! D75 D(17,15,20,21) -25.3806 estimate D2E/DX2 ! ! D76 D(17,15,20,22) 153.5526 estimate D2E/DX2 ! ! D77 D(2,17,19,21) -144.8646 estimate D2E/DX2 ! ! D78 D(2,17,19,23) 33.898 estimate D2E/DX2 ! ! D79 D(15,17,19,21) -26.6711 estimate D2E/DX2 ! ! D80 D(15,17,19,23) 152.0915 estimate D2E/DX2 ! ! D81 D(18,17,19,21) 90.782 estimate D2E/DX2 ! ! D82 D(18,17,19,23) -90.4554 estimate D2E/DX2 ! ! D83 D(17,19,21,20) 10.9209 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -167.8414 estimate D2E/DX2 ! ! D85 D(15,20,21,19) 9.4107 estimate D2E/DX2 ! ! D86 D(22,20,21,19) -169.5221 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049096 -1.458685 0.889982 2 6 0 0.790383 -1.447106 -0.628476 3 6 0 -1.168294 -0.559320 0.752865 4 6 0 0.154756 -0.665481 1.539129 5 1 0 1.836589 -2.003909 1.366937 6 1 0 0.338972 -0.188535 2.479068 7 6 0 -0.406347 -2.302732 -0.943251 8 1 0 -0.754033 -1.990011 -1.905655 9 1 0 -0.221924 -3.356476 -0.965892 10 6 0 -1.424540 -1.998646 0.200096 11 1 0 -2.410292 -2.142736 -0.190330 12 1 0 -1.270379 -2.649462 1.035304 13 1 0 -1.975663 -0.253837 1.385112 14 1 0 1.665276 -1.732755 -1.174248 15 6 0 -0.975939 0.354013 -0.419804 16 1 0 -1.800077 0.168183 -1.076435 17 6 0 0.390984 0.018570 -0.979067 18 1 0 0.413884 0.201018 -2.033149 19 6 0 1.301808 1.002026 -0.251119 20 6 0 -0.806766 1.841469 -0.093461 21 8 0 0.585619 2.203593 0.148506 22 8 0 -1.759598 2.662751 -0.059135 23 8 0 2.517329 0.789140 -0.004629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540384 0.000000 3 C 2.396764 2.555911 0.000000 4 C 1.360297 2.390287 1.542705 0.000000 5 H 1.070000 2.320830 3.390168 2.156293 0.000000 6 H 2.154705 3.382988 2.321445 1.070000 2.602935 7 C 2.488268 1.504441 2.548894 3.026159 3.233733 8 H 3.368852 2.076331 3.047329 3.800896 4.173892 9 H 2.943021 2.187306 3.416698 3.695736 3.392492 10 C 2.624191 2.428294 1.562970 2.462623 3.463598 11 H 3.688138 3.304571 2.222472 3.428232 4.525522 12 H 2.611328 2.908705 2.111607 2.494198 3.190606 13 H 3.293323 3.623456 1.070000 2.175282 4.194799 14 H 2.171597 1.070000 3.622131 3.283771 2.561346 15 C 3.016982 2.531297 1.498777 2.480979 4.081979 16 H 3.825086 3.085499 2.067547 3.370095 4.890132 17 C 2.471586 1.559051 2.401020 2.620122 3.418176 18 H 3.420936 2.197992 3.292913 3.684988 4.294924 19 C 2.724164 2.530257 3.089853 2.702091 3.455393 20 C 3.911828 3.694841 2.571140 3.142399 4.889480 21 O 3.765219 3.738078 3.327935 3.217306 4.555498 22 O 5.076989 4.870059 3.375015 4.158885 6.061679 23 O 2.829974 2.893497 3.996994 3.175038 3.185235 6 7 8 9 10 6 H 0.000000 7 C 4.091162 0.000000 8 H 4.864748 1.070000 0.000000 9 H 4.713619 1.070000 1.741700 0.000000 10 C 3.402968 1.560907 2.209941 2.156274 0.000000 11 H 4.301516 2.146691 2.389321 2.619850 1.070000 12 H 3.275763 2.186654 3.057896 2.367259 1.070000 13 H 2.560964 3.475917 3.916098 4.269565 2.179990 14 H 4.182154 2.160985 2.540511 2.498281 3.392121 15 C 3.229058 2.767079 2.784141 3.825504 2.473969 16 H 4.164659 2.840008 2.537640 3.863420 2.542776 17 C 3.464722 2.454682 2.490789 3.430272 2.959006 18 H 4.529621 2.851214 2.486140 3.768163 3.633966 19 C 3.130241 3.783949 3.989518 4.672172 4.079289 20 C 3.471533 4.249339 4.238758 5.303000 3.900552 21 O 3.348825 4.741613 4.858040 5.727859 4.658563 22 O 4.356180 5.221970 5.105780 6.278355 4.680607 23 O 3.445264 4.357588 4.694614 5.060995 4.832391 11 12 13 14 15 11 H 0.000000 12 H 1.748814 0.000000 13 H 2.497771 2.521668 0.000000 14 H 4.212652 3.786891 4.689771 0.000000 15 C 2.888561 3.350358 2.150965 3.449609 0.000000 16 H 2.549097 3.560779 2.503627 3.953708 1.070000 17 C 3.624983 3.733124 3.356272 2.174639 1.514521 18 H 4.106718 4.514131 4.195394 2.458286 2.134923 19 C 4.865481 4.648052 3.872500 2.909175 2.374133 20 C 4.295878 4.653763 2.818298 4.478188 1.532203 21 O 5.289694 5.270984 3.758766 4.290707 2.486440 22 O 4.851116 5.445800 3.261751 5.682755 2.464645 23 O 5.736884 5.220362 4.817277 2.907569 3.544662 16 17 18 19 20 16 H 0.000000 17 C 2.198320 0.000000 18 H 2.412053 1.070000 0.000000 19 C 3.316343 1.525350 2.146079 0.000000 20 C 2.180090 2.354116 2.818414 2.274995 0.000000 21 O 3.366737 2.466501 2.966381 1.454781 1.458910 22 O 2.694329 3.530293 3.831564 3.488133 1.258400 23 O 4.491587 2.462652 2.980816 1.258400 3.487821 21 22 23 21 O 0.000000 22 O 2.398746 0.000000 23 O 2.399089 4.669635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458685 1.049096 0.889982 2 6 0 1.447106 0.790383 -0.628476 3 6 0 0.559320 -1.168294 0.752865 4 6 0 0.665481 0.154756 1.539129 5 1 0 2.003909 1.836589 1.366937 6 1 0 0.188535 0.338972 2.479068 7 6 0 2.302732 -0.406347 -0.943251 8 1 0 1.990011 -0.754033 -1.905655 9 1 0 3.356476 -0.221924 -0.965892 10 6 0 1.998646 -1.424540 0.200096 11 1 0 2.142736 -2.410292 -0.190330 12 1 0 2.649462 -1.270379 1.035304 13 1 0 0.253837 -1.975663 1.385112 14 1 0 1.732755 1.665276 -1.174248 15 6 0 -0.354013 -0.975939 -0.419804 16 1 0 -0.168183 -1.800077 -1.076435 17 6 0 -0.018570 0.390984 -0.979067 18 1 0 -0.201018 0.413884 -2.033149 19 6 0 -1.002026 1.301808 -0.251119 20 6 0 -1.841469 -0.806766 -0.093461 21 8 0 -2.203593 0.585619 0.148506 22 8 0 -2.662751 -1.759598 -0.059135 23 8 0 -0.789140 2.517329 -0.004629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3264875 0.9058791 0.6801920 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.6848453872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689166320 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23242 -19.16748 -19.16128 -10.34769 -10.34575 Alpha occ. eigenvalues -- -10.22971 -10.22842 -10.21746 -10.21418 -10.20132 Alpha occ. eigenvalues -- -10.19861 -10.19768 -10.19490 -1.10606 -1.03946 Alpha occ. eigenvalues -- -1.01009 -0.90858 -0.80464 -0.78406 -0.76182 Alpha occ. eigenvalues -- -0.67955 -0.63969 -0.62086 -0.60703 -0.57990 Alpha occ. eigenvalues -- -0.54848 -0.52191 -0.50492 -0.48323 -0.46780 Alpha occ. eigenvalues -- -0.46173 -0.44529 -0.43640 -0.42235 -0.41973 Alpha occ. eigenvalues -- -0.41702 -0.40519 -0.38979 -0.37810 -0.37341 Alpha occ. eigenvalues -- -0.34387 -0.33269 -0.32836 -0.32276 -0.29269 Alpha occ. eigenvalues -- -0.27905 -0.24341 Alpha virt. eigenvalues -- -0.04945 -0.03730 -0.00241 0.07079 0.10493 Alpha virt. eigenvalues -- 0.10914 0.11721 0.12377 0.13403 0.13836 Alpha virt. eigenvalues -- 0.15236 0.15652 0.16518 0.17386 0.18366 Alpha virt. eigenvalues -- 0.18740 0.18882 0.21902 0.22490 0.23561 Alpha virt. eigenvalues -- 0.24426 0.25869 0.29610 0.30841 0.33127 Alpha virt. eigenvalues -- 0.34382 0.36979 0.40795 0.47207 0.49774 Alpha virt. eigenvalues -- 0.51041 0.52808 0.53696 0.54605 0.56034 Alpha virt. eigenvalues -- 0.56898 0.58512 0.59863 0.60418 0.61183 Alpha virt. eigenvalues -- 0.62289 0.63284 0.64272 0.65423 0.65528 Alpha virt. eigenvalues -- 0.67799 0.71191 0.72082 0.73673 0.76439 Alpha virt. eigenvalues -- 0.77701 0.78169 0.79586 0.81284 0.82248 Alpha virt. eigenvalues -- 0.83971 0.84484 0.85345 0.86080 0.86706 Alpha virt. eigenvalues -- 0.88340 0.89884 0.91213 0.93079 0.94315 Alpha virt. eigenvalues -- 0.95857 0.96962 0.98002 0.98380 1.00560 Alpha virt. eigenvalues -- 1.02488 1.05423 1.05926 1.07731 1.11806 Alpha virt. eigenvalues -- 1.13596 1.14532 1.20651 1.22229 1.29832 Alpha virt. eigenvalues -- 1.30011 1.32875 1.35329 1.40206 1.42721 Alpha virt. eigenvalues -- 1.45553 1.48415 1.49209 1.55719 1.58854 Alpha virt. eigenvalues -- 1.59695 1.62190 1.65166 1.66501 1.68517 Alpha virt. eigenvalues -- 1.69501 1.72260 1.73051 1.73696 1.75599 Alpha virt. eigenvalues -- 1.76875 1.78145 1.80998 1.81978 1.82390 Alpha virt. eigenvalues -- 1.83061 1.85753 1.87769 1.88409 1.92036 Alpha virt. eigenvalues -- 1.92600 1.93758 1.95400 1.97974 1.99514 Alpha virt. eigenvalues -- 2.00602 2.04855 2.09450 2.10962 2.13836 Alpha virt. eigenvalues -- 2.16634 2.19209 2.20983 2.24178 2.24510 Alpha virt. eigenvalues -- 2.27419 2.31136 2.33181 2.35835 2.37841 Alpha virt. eigenvalues -- 2.41404 2.42903 2.46177 2.47394 2.49248 Alpha virt. eigenvalues -- 2.52411 2.52792 2.57514 2.58726 2.61618 Alpha virt. eigenvalues -- 2.65385 2.66861 2.69066 2.71581 2.71853 Alpha virt. eigenvalues -- 2.73862 2.76171 2.80207 2.82189 2.84179 Alpha virt. eigenvalues -- 2.87271 2.93137 2.94279 3.05541 3.11671 Alpha virt. eigenvalues -- 3.97414 4.10236 4.20968 4.26881 4.27447 Alpha virt. eigenvalues -- 4.30072 4.41374 4.49406 4.57271 4.61498 Alpha virt. eigenvalues -- 4.63726 4.76521 4.94148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958491 0.394314 -0.060587 0.628115 0.369069 -0.043586 2 C 0.394314 4.956194 -0.005701 -0.059868 -0.041502 0.006230 3 C -0.060587 -0.005701 4.974291 0.384092 0.006083 -0.042313 4 C 0.628115 -0.059868 0.384092 5.072669 -0.045231 0.370026 5 H 0.369069 -0.041502 0.006083 -0.045231 0.568454 -0.005054 6 H -0.043586 0.006230 -0.042313 0.370026 -0.005054 0.558682 7 C -0.047911 0.345234 -0.042806 -0.020631 0.004273 -0.000249 8 H 0.005705 -0.046587 -0.005115 0.000526 -0.000231 0.000026 9 H -0.002771 -0.023306 0.004034 0.000412 0.000405 0.000013 10 C -0.038286 -0.040670 0.380114 -0.041509 -0.000516 0.002984 11 H 0.002891 0.004145 -0.027165 0.004797 0.000002 -0.000098 12 H 0.010461 -0.005558 -0.042500 -0.002554 -0.000597 0.000808 13 H 0.005609 -0.000180 0.379593 -0.036201 -0.000144 -0.004415 14 H -0.033489 0.376063 0.000017 0.005695 -0.004613 -0.000149 15 C -0.021939 -0.042707 0.334354 -0.054993 -0.000256 0.004057 16 H 0.000178 -0.000398 -0.040742 0.006689 0.000026 -0.000212 17 C -0.033237 0.347620 -0.039431 -0.038055 0.003832 -0.000269 18 H 0.004104 -0.021380 0.005431 0.002866 -0.000099 0.000002 19 C 0.004182 -0.039849 -0.006968 0.009332 0.000305 -0.001276 20 C 0.000394 0.003893 -0.025520 -0.004017 -0.000001 0.001247 21 O -0.001860 0.002875 -0.002248 0.001711 -0.000032 0.000353 22 O -0.000008 -0.000062 -0.000733 -0.000183 0.000000 -0.000002 23 O -0.006231 0.005566 0.000308 -0.009431 -0.000721 0.000148 7 8 9 10 11 12 1 C -0.047911 0.005705 -0.002771 -0.038286 0.002891 0.010461 2 C 0.345234 -0.046587 -0.023306 -0.040670 0.004145 -0.005558 3 C -0.042806 -0.005115 0.004034 0.380114 -0.027165 -0.042500 4 C -0.020631 0.000526 0.000412 -0.041509 0.004797 -0.002554 5 H 0.004273 -0.000231 0.000405 -0.000516 0.000002 -0.000597 6 H -0.000249 0.000026 0.000013 0.002984 -0.000098 0.000808 7 C 5.075709 0.368277 0.376984 0.362056 -0.037102 -0.027163 8 H 0.368277 0.600964 -0.034977 -0.029465 -0.005213 0.004690 9 H 0.376984 -0.034977 0.560058 -0.033217 0.001990 -0.006816 10 C 0.362056 -0.029465 -0.033217 5.096962 0.353805 0.371873 11 H -0.037102 -0.005213 0.001990 0.353805 0.590503 -0.029672 12 H -0.027163 0.004690 -0.006816 0.371873 -0.029672 0.558724 13 H 0.005254 -0.000169 -0.000109 -0.038607 -0.003075 -0.000482 14 H -0.036713 -0.000695 -0.004347 0.006506 -0.000177 -0.000156 15 C -0.017511 0.003532 0.000208 -0.028041 -0.003487 0.005496 16 H 0.001485 -0.000800 -0.000046 -0.007868 0.003570 0.000076 17 C -0.038388 -0.008023 0.004753 -0.037814 0.000836 0.000849 18 H -0.002459 0.003549 -0.000069 -0.000024 -0.000020 0.000001 19 C 0.005343 0.000360 -0.000130 0.000090 0.000009 0.000077 20 C 0.000087 -0.000024 0.000004 0.003610 -0.000102 -0.000124 21 O -0.000064 0.000000 0.000001 -0.000084 0.000000 0.000001 22 O 0.000002 0.000001 0.000000 -0.000056 0.000000 0.000000 23 O 0.000332 -0.000003 0.000000 -0.000001 0.000000 0.000001 13 14 15 16 17 18 1 C 0.005609 -0.033489 -0.021939 0.000178 -0.033237 0.004104 2 C -0.000180 0.376063 -0.042707 -0.000398 0.347620 -0.021380 3 C 0.379593 0.000017 0.334354 -0.040742 -0.039431 0.005431 4 C -0.036201 0.005695 -0.054993 0.006689 -0.038055 0.002866 5 H -0.000144 -0.004613 -0.000256 0.000026 0.003832 -0.000099 6 H -0.004415 -0.000149 0.004057 -0.000212 -0.000269 0.000002 7 C 0.005254 -0.036713 -0.017511 0.001485 -0.038388 -0.002459 8 H -0.000169 -0.000695 0.003532 -0.000800 -0.008023 0.003549 9 H -0.000109 -0.004347 0.000208 -0.000046 0.004753 -0.000069 10 C -0.038607 0.006506 -0.028041 -0.007868 -0.037814 -0.000024 11 H -0.003075 -0.000177 -0.003487 0.003570 0.000836 -0.000020 12 H -0.000482 -0.000156 0.005496 0.000076 0.000849 0.000001 13 H 0.576162 -0.000003 -0.046706 -0.001899 0.008196 -0.000189 14 H -0.000003 0.570878 0.005584 -0.000177 -0.039121 -0.003249 15 C -0.046706 0.005584 5.336821 0.359356 0.249289 -0.038643 16 H -0.001899 -0.000177 0.359356 0.555862 -0.029995 -0.005004 17 C 0.008196 -0.039121 0.249289 -0.029995 5.457494 0.350017 18 H -0.000189 -0.003249 -0.038643 -0.005004 0.350017 0.537573 19 C -0.000122 -0.001506 -0.039324 0.004289 0.281449 -0.023579 20 C -0.002335 -0.000058 0.306489 -0.024840 -0.052953 0.003055 21 O 0.000174 0.000033 -0.070537 0.001881 -0.078471 0.000550 22 O 0.002100 0.000001 -0.063547 -0.000482 0.002992 0.000063 23 O -0.000004 0.003444 0.002812 -0.000066 -0.074316 -0.000872 19 20 21 22 23 1 C 0.004182 0.000394 -0.001860 -0.000008 -0.006231 2 C -0.039849 0.003893 0.002875 -0.000062 0.005566 3 C -0.006968 -0.025520 -0.002248 -0.000733 0.000308 4 C 0.009332 -0.004017 0.001711 -0.000183 -0.009431 5 H 0.000305 -0.000001 -0.000032 0.000000 -0.000721 6 H -0.001276 0.001247 0.000353 -0.000002 0.000148 7 C 0.005343 0.000087 -0.000064 0.000002 0.000332 8 H 0.000360 -0.000024 0.000000 0.000001 -0.000003 9 H -0.000130 0.000004 0.000001 0.000000 0.000000 10 C 0.000090 0.003610 -0.000084 -0.000056 -0.000001 11 H 0.000009 -0.000102 0.000000 0.000000 0.000000 12 H 0.000077 -0.000124 0.000001 0.000000 0.000001 13 H -0.000122 -0.002335 0.000174 0.002100 -0.000004 14 H -0.001506 -0.000058 0.000033 0.000001 0.003444 15 C -0.039324 0.306489 -0.070537 -0.063547 0.002812 16 H 0.004289 -0.024840 0.001881 -0.000482 -0.000066 17 C 0.281449 -0.052953 -0.078471 0.002992 -0.074316 18 H -0.023579 0.003055 0.000550 0.000063 -0.000872 19 C 4.478547 -0.030777 0.177948 -0.000360 0.531316 20 C -0.030777 4.468068 0.181744 0.542016 -0.000354 21 O 0.177948 0.181744 8.352710 -0.048227 -0.045423 22 O -0.000360 0.542016 -0.048227 8.021749 -0.000015 23 O 0.531316 -0.000354 -0.045423 -0.000015 8.051820 Mulliken charges: 1 1 C -0.093609 2 C -0.114365 3 C -0.126486 4 C -0.174256 5 H 0.146546 6 H 0.153048 7 C -0.274039 8 H 0.143672 9 H 0.156929 10 C -0.281843 11 H 0.143563 12 H 0.162564 13 H 0.157554 14 H 0.156233 15 C -0.180305 16 H 0.179119 17 C -0.237256 18 H 0.188378 19 C 0.650645 20 C 0.630498 21 O -0.473032 22 O -0.455247 23 O -0.458311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052936 2 C 0.041869 3 C 0.031068 4 C -0.021208 7 C 0.026562 10 C 0.024284 15 C -0.001186 17 C -0.048878 19 C 0.650645 20 C 0.630498 21 O -0.473032 22 O -0.455247 23 O -0.458311 Electronic spatial extent (au): = 1816.4585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5674 Y= -1.4000 Z= -1.1933 Tot= 4.9239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1713 YY= -83.4936 ZZ= -69.1842 XY= -1.7619 XZ= 0.7199 YZ= -0.6647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8882 YY= -5.2106 ZZ= 9.0988 XY= -1.7619 XZ= 0.7199 YZ= -0.6647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1548 YYY= -13.0436 ZZZ= -1.0236 XYY= 16.8228 XXY= 17.5241 XXZ= -2.9186 XZZ= -8.2539 YZZ= 2.6338 YYZ= -0.2961 XYZ= 2.8003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1262.2907 YYYY= -812.1881 ZZZZ= -337.3706 XXXY= -29.6665 XXXZ= 2.0330 YYYX= 5.0308 YYYZ= 0.1948 ZZZX= -2.7939 ZZZY= 1.9475 XXYY= -354.7733 XXZZ= -254.8028 YYZZ= -174.3615 XXYZ= -0.8612 YYXZ= 2.5411 ZZXY= 5.0533 N-N= 8.356848453872D+02 E-N=-3.098515237390D+03 KE= 6.070419444872D+02 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 -0.020403788 0.024418286 -0.000930581 2 6 0.012327379 0.000075688 0.021776808 3 6 0.019081605 -0.010629542 0.021813758 4 6 0.000930085 -0.029068301 -0.014345278 5 1 0.018669268 0.005094738 0.000185259 6 1 -0.006112011 -0.005320182 0.017280640 7 6 -0.014845279 0.006131792 0.023364402 8 1 -0.013917149 -0.001134639 -0.016413036 9 1 0.008038377 -0.015385018 -0.002593706 10 6 0.006981381 0.013905500 -0.018009530 11 1 -0.020269024 0.002013090 -0.001772356 12 1 -0.000151777 -0.014032302 0.007970392 13 1 -0.012390985 0.006617104 0.009670399 14 1 0.013849321 -0.003759171 -0.007684137 15 6 0.014952079 0.024550553 -0.004473427 16 1 -0.010782502 0.010693061 -0.015408957 17 6 0.010050066 -0.007207435 0.014605763 18 1 0.004638109 0.003157231 -0.018927050 19 6 0.085071699 -0.001976601 0.016321658 20 6 -0.064096361 0.058587144 0.005134059 21 8 -0.023620171 -0.050893043 -0.020923896 22 8 0.077421414 -0.050090213 0.002653362 23 8 -0.085421737 0.034252260 -0.019294546 ------------------------------------------------------------------- Cartesian Forces: Max 0.085421737 RMS 0.025775890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092085727 RMS 0.013428215 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00476 0.00544 0.00566 0.00746 0.00810 Eigenvalues --- 0.00821 0.01359 0.01688 0.02239 0.02956 Eigenvalues --- 0.03182 0.03951 0.04268 0.04518 0.04627 Eigenvalues --- 0.05000 0.05052 0.05169 0.05255 0.05334 Eigenvalues --- 0.05869 0.06823 0.06893 0.07086 0.07572 Eigenvalues --- 0.07709 0.08429 0.08622 0.09418 0.10469 Eigenvalues --- 0.11924 0.15942 0.15998 0.16020 0.18160 Eigenvalues --- 0.21134 0.22976 0.24563 0.24972 0.24995 Eigenvalues --- 0.25007 0.25843 0.26253 0.28082 0.28233 Eigenvalues --- 0.29221 0.30355 0.30584 0.35372 0.36418 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47253 0.80209 0.80209 RFO step: Lambda=-6.66287860D-02 EMin= 4.76032870D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.06074173 RMS(Int)= 0.00225933 Iteration 2 RMS(Cart)= 0.00268506 RMS(Int)= 0.00057361 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00057358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91090 0.00079 0.00000 -0.00102 -0.00068 2.91023 R2 2.57059 -0.00859 0.00000 -0.01654 -0.01625 2.55434 R3 2.02201 0.01123 0.00000 0.02292 0.02292 2.04493 R4 2.84298 0.02484 0.00000 0.06520 0.06539 2.90837 R5 2.02201 0.01625 0.00000 0.03318 0.03318 2.05518 R6 2.94618 0.00598 0.00000 0.01122 0.01134 2.95752 R7 2.91529 0.00057 0.00000 -0.00388 -0.00399 2.91130 R8 2.95358 0.00376 0.00000 0.00514 0.00490 2.95849 R9 2.02201 0.01695 0.00000 0.03462 0.03462 2.05662 R10 2.83228 0.03132 0.00000 0.08118 0.08090 2.91318 R11 2.02201 0.01176 0.00000 0.02401 0.02401 2.04601 R12 2.02201 0.01895 0.00000 0.03870 0.03870 2.06071 R13 2.02201 0.01659 0.00000 0.03388 0.03388 2.05589 R14 2.94969 -0.00176 0.00000 -0.00482 -0.00489 2.94480 R15 2.02201 0.01905 0.00000 0.03890 0.03890 2.06090 R16 2.02201 0.01473 0.00000 0.03009 0.03009 2.05209 R17 2.02201 0.01590 0.00000 0.03248 0.03248 2.05448 R18 2.86203 0.01621 0.00000 0.04827 0.04743 2.90946 R19 2.89544 -0.01157 0.00000 -0.02930 -0.02964 2.86580 R20 2.02201 0.01928 0.00000 0.03937 0.03937 2.06138 R21 2.88249 -0.00216 0.00000 -0.00343 -0.00375 2.87875 R22 2.74914 -0.03277 0.00000 -0.06849 -0.06778 2.68136 R23 2.37803 -0.09209 0.00000 -0.09501 -0.09501 2.28303 R24 2.75694 -0.03502 0.00000 -0.07517 -0.07448 2.68246 R25 2.37803 -0.09124 0.00000 -0.09413 -0.09413 2.28390 A1 1.93436 0.00575 0.00000 0.03074 0.02831 1.96267 A2 2.17347 -0.00653 0.00000 -0.02947 -0.02851 2.14496 A3 2.17521 0.00082 0.00000 -0.00075 0.00022 2.17544 A4 1.91302 -0.00266 0.00000 0.00384 0.00318 1.91620 A5 1.94279 0.00132 0.00000 0.00362 0.00419 1.94698 A6 1.84603 0.00443 0.00000 0.01385 0.01365 1.85967 A7 1.97346 0.00503 0.00000 0.01746 0.01716 1.99062 A8 1.85859 -0.00410 0.00000 -0.02346 -0.02319 1.83540 A9 1.92382 -0.00432 0.00000 -0.01677 -0.01671 1.90712 A10 1.83122 -0.00088 0.00000 -0.00329 -0.00317 1.82805 A11 1.94508 -0.00070 0.00000 -0.00615 -0.00572 1.93937 A12 1.90778 0.00551 0.00000 0.03810 0.03688 1.94466 A13 1.92643 -0.00113 0.00000 -0.00991 -0.01008 1.91635 A14 1.88126 -0.00485 0.00000 -0.02538 -0.02506 1.85621 A15 1.96620 0.00175 0.00000 0.00558 0.00541 1.97161 A16 1.93988 0.00489 0.00000 0.02570 0.02285 1.96273 A17 2.17236 0.00081 0.00000 0.00005 0.00112 2.17348 A18 2.17086 -0.00565 0.00000 -0.02523 -0.02417 2.14668 A19 1.85506 0.00251 0.00000 0.01646 0.01696 1.87202 A20 2.01243 -0.00048 0.00000 -0.01184 -0.01178 2.00065 A21 1.82847 0.00024 0.00000 0.02128 0.02037 1.84884 A22 1.90159 -0.00145 0.00000 -0.01108 -0.01122 1.89037 A23 1.97136 -0.00205 0.00000 -0.02867 -0.02836 1.94300 A24 1.89630 0.00118 0.00000 0.01301 0.01309 1.90938 A25 1.90870 0.00332 0.00000 0.00152 0.00060 1.90931 A26 1.98679 -0.00224 0.00000 -0.00862 -0.00866 1.97813 A27 1.83427 -0.00053 0.00000 0.00356 0.00370 1.83797 A28 1.88330 0.00486 0.00000 0.03448 0.03509 1.91839 A29 1.93830 -0.00505 0.00000 -0.02344 -0.02344 1.91485 A30 1.91308 -0.00077 0.00000 -0.00995 -0.00991 1.90317 A31 1.84987 0.00176 0.00000 0.01005 0.01028 1.86015 A32 1.84397 -0.00578 0.00000 -0.00124 -0.00178 1.84218 A33 2.02541 0.00693 0.00000 0.01730 0.01745 2.04286 A34 2.01538 0.00363 0.00000 0.00224 0.00251 2.01789 A35 1.96530 -0.00668 0.00000 -0.03907 -0.03871 1.92659 A36 1.76605 0.00052 0.00000 0.01339 0.01268 1.77873 A37 1.93520 0.00127 0.00000 -0.00114 -0.00157 1.93363 A38 1.95665 0.00100 0.00000 0.00985 0.01011 1.96675 A39 1.92393 0.00631 0.00000 0.03138 0.03239 1.95632 A40 1.92338 0.00071 0.00000 0.00187 0.00214 1.92552 A41 1.79251 -0.00454 0.00000 -0.00296 -0.00401 1.78850 A42 1.92561 -0.00522 0.00000 -0.04051 -0.04096 1.88465 A43 1.94943 -0.01195 0.00000 -0.03023 -0.03040 1.91903 A44 2.16661 0.02542 0.00000 0.07031 0.07025 2.23686 A45 2.16693 -0.01345 0.00000 -0.03958 -0.03964 2.12729 A46 1.96240 -0.01038 0.00000 -0.02817 -0.02877 1.93362 A47 2.16011 0.02119 0.00000 0.05918 0.05922 2.21933 A48 2.16052 -0.01085 0.00000 -0.03156 -0.03140 2.12912 A49 1.79187 0.02915 0.00000 0.07898 0.08015 1.87202 D1 -1.32897 0.01146 0.00000 0.10217 0.10210 -1.22687 D2 2.75790 0.00597 0.00000 0.07415 0.07424 2.83214 D3 0.66833 0.00774 0.00000 0.08392 0.08373 0.75206 D4 1.82970 0.00849 0.00000 0.06980 0.06968 1.89937 D5 -0.36661 0.00300 0.00000 0.04178 0.04181 -0.32480 D6 -2.45618 0.00478 0.00000 0.05155 0.05130 -2.40488 D7 0.47484 -0.00919 0.00000 -0.11398 -0.11526 0.35958 D8 -2.68099 -0.00582 0.00000 -0.07523 -0.07565 -2.75664 D9 -2.68386 -0.00630 0.00000 -0.08190 -0.08250 -2.76635 D10 0.44350 -0.00293 0.00000 -0.04316 -0.04288 0.40062 D11 2.79130 -0.00298 0.00000 -0.01235 -0.01273 2.77858 D12 -1.38308 -0.00329 0.00000 -0.02185 -0.02213 -1.40521 D13 0.70025 -0.00194 0.00000 0.00230 0.00151 0.70176 D14 -1.31322 0.00039 0.00000 0.00808 0.00820 -1.30502 D15 0.79558 0.00007 0.00000 -0.00142 -0.00120 0.79438 D16 2.87891 0.00143 0.00000 0.02273 0.02243 2.90134 D17 0.80208 -0.00472 0.00000 -0.01812 -0.01804 0.78404 D18 2.91088 -0.00504 0.00000 -0.02761 -0.02744 2.88344 D19 -1.28897 -0.00368 0.00000 -0.00346 -0.00381 -1.29278 D20 -1.22163 0.00440 0.00000 0.02025 0.02128 -1.20035 D21 2.90375 0.00180 0.00000 0.01149 0.01224 2.91599 D22 0.75135 0.00324 0.00000 0.03396 0.03433 0.78568 D23 0.81285 0.00156 0.00000 0.02029 0.02041 0.83326 D24 -1.34495 -0.00104 0.00000 0.01153 0.01137 -1.33358 D25 2.78583 0.00039 0.00000 0.03400 0.03346 2.81930 D26 2.95957 0.00254 0.00000 0.01683 0.01741 2.97698 D27 0.80177 -0.00006 0.00000 0.00807 0.00837 0.81013 D28 -1.35064 0.00138 0.00000 0.03054 0.03046 -1.32018 D29 0.69729 0.00825 0.00000 0.09313 0.09311 0.79041 D30 -2.43008 0.00482 0.00000 0.05418 0.05396 -2.37611 D31 2.78225 0.00600 0.00000 0.07604 0.07626 2.85851 D32 -0.34512 0.00257 0.00000 0.03709 0.03712 -0.30801 D33 -1.31618 0.01177 0.00000 0.10659 0.10681 -1.20937 D34 1.83963 0.00834 0.00000 0.06764 0.06767 1.90730 D35 -1.25299 0.00264 0.00000 0.01267 0.01372 -1.23927 D36 2.92249 -0.00448 0.00000 -0.02688 -0.02601 2.89648 D37 0.82900 -0.00191 0.00000 -0.01212 -0.01144 0.81756 D38 2.93280 0.00458 0.00000 0.02710 0.02748 2.96028 D39 0.82510 -0.00254 0.00000 -0.01246 -0.01225 0.81284 D40 -1.26840 0.00003 0.00000 0.00230 0.00232 -1.26608 D41 0.77882 0.00631 0.00000 0.04309 0.04285 0.82167 D42 -1.32889 -0.00081 0.00000 0.00354 0.00312 -1.32577 D43 2.86080 0.00176 0.00000 0.01830 0.01770 2.87850 D44 2.85520 -0.00180 0.00000 -0.00114 -0.00202 2.85319 D45 0.70813 -0.00390 0.00000 -0.00832 -0.00939 0.69874 D46 -1.23222 -0.00427 0.00000 -0.03230 -0.03251 -1.26473 D47 0.87405 -0.00100 0.00000 -0.00318 -0.00311 0.87094 D48 -1.27302 -0.00311 0.00000 -0.01037 -0.01048 -1.28350 D49 3.06982 -0.00348 0.00000 -0.03434 -0.03361 3.03621 D50 -1.25552 0.00266 0.00000 0.02331 0.02314 -1.23239 D51 2.88059 0.00055 0.00000 0.01612 0.01576 2.89635 D52 0.94024 0.00018 0.00000 -0.00785 -0.00736 0.93288 D53 0.47180 -0.00478 0.00000 -0.04121 -0.04150 0.43030 D54 2.64139 -0.00232 0.00000 -0.02862 -0.02859 2.61280 D55 -1.54469 -0.00321 0.00000 -0.03300 -0.03307 -1.57776 D56 -1.53967 -0.00691 0.00000 -0.05935 -0.05938 -1.59905 D57 0.62992 -0.00445 0.00000 -0.04676 -0.04647 0.58345 D58 2.72703 -0.00534 0.00000 -0.05114 -0.05095 2.67608 D59 2.63150 -0.00457 0.00000 -0.03582 -0.03603 2.59546 D60 -1.48210 -0.00211 0.00000 -0.02323 -0.02312 -1.50522 D61 0.61501 -0.00300 0.00000 -0.02761 -0.02761 0.58740 D62 0.44491 -0.00451 0.00000 -0.03524 -0.03537 0.40954 D63 2.62167 -0.00181 0.00000 -0.02205 -0.02193 2.59974 D64 -1.60999 -0.00994 0.00000 -0.06959 -0.07018 -1.68018 D65 -1.59304 -0.00480 0.00000 -0.04809 -0.04832 -1.64136 D66 0.58371 -0.00210 0.00000 -0.03490 -0.03487 0.54884 D67 2.63524 -0.01023 0.00000 -0.08244 -0.08313 2.55211 D68 2.56287 0.00112 0.00000 -0.01047 -0.01079 2.55208 D69 -1.54356 0.00382 0.00000 0.00272 0.00266 -1.54090 D70 0.50797 -0.00431 0.00000 -0.04482 -0.04560 0.46236 D71 1.54235 0.00241 0.00000 0.06127 0.06040 1.60276 D72 -1.61786 -0.00044 0.00000 0.02939 0.02851 -1.58935 D73 -2.60482 0.00477 0.00000 0.05601 0.05556 -2.54926 D74 0.51815 0.00192 0.00000 0.02413 0.02366 0.54182 D75 -0.44298 0.00600 0.00000 0.04698 0.04663 -0.39635 D76 2.68000 0.00315 0.00000 0.01510 0.01473 2.69473 D77 -2.52836 0.00494 0.00000 0.04105 0.04099 -2.48737 D78 0.59163 0.00594 0.00000 0.06547 0.06588 0.65752 D79 -0.46550 0.00683 0.00000 0.05236 0.05195 -0.41355 D80 2.65450 0.00783 0.00000 0.07678 0.07684 2.73134 D81 1.58444 0.00290 0.00000 0.03485 0.03487 1.61931 D82 -1.57874 0.00389 0.00000 0.05927 0.05976 -1.51899 D83 0.19061 -0.00022 0.00000 -0.01519 -0.01552 0.17508 D84 -2.92939 -0.00179 0.00000 -0.04122 -0.04017 -2.96956 D85 0.16425 -0.00196 0.00000 -0.01627 -0.01617 0.14807 D86 -2.95872 0.00050 0.00000 0.01449 0.01267 -2.94605 Item Value Threshold Converged? Maximum Force 0.092086 0.000450 NO RMS Force 0.013428 0.000300 NO Maximum Displacement 0.359138 0.001800 NO RMS Displacement 0.060053 0.001200 NO Predicted change in Energy=-4.176889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067443 -1.452487 0.922214 2 6 0 0.821799 -1.450781 -0.598094 3 6 0 -1.170690 -0.578379 0.787763 4 6 0 0.128015 -0.753743 1.597726 5 1 0 1.896563 -1.973268 1.383032 6 1 0 0.266720 -0.336527 2.587139 7 6 0 -0.414327 -2.306562 -0.927166 8 1 0 -0.773682 -1.992332 -1.907609 9 1 0 -0.228654 -3.378071 -0.958488 10 6 0 -1.459183 -1.994625 0.186087 11 1 0 -2.468961 -2.096999 -0.212958 12 1 0 -1.332568 -2.688214 1.011998 13 1 0 -1.995513 -0.275722 1.430026 14 1 0 1.716387 -1.734426 -1.147673 15 6 0 -0.963088 0.368404 -0.410987 16 1 0 -1.804068 0.209151 -1.081334 17 6 0 0.421107 0.012235 -0.983336 18 1 0 0.441477 0.184287 -2.060326 19 6 0 1.325462 1.046158 -0.324709 20 6 0 -0.804453 1.845042 -0.104074 21 8 0 0.565128 2.182030 0.056084 22 8 0 -1.679464 2.676714 -0.046103 23 8 0 2.515395 0.979188 -0.126865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540025 0.000000 3 C 2.406528 2.579088 0.000000 4 C 1.351697 2.405997 1.540592 0.000000 5 H 1.082131 2.313648 3.421710 2.158958 0.000000 6 H 2.158355 3.419851 2.315684 1.082703 2.604838 7 C 2.518986 1.539045 2.549447 3.013380 3.284556 8 H 3.418928 2.133933 3.069512 3.825511 4.237793 9 H 2.987437 2.224361 3.431486 3.680834 3.460163 10 C 2.686937 2.472566 1.565565 2.460022 3.562887 11 H 3.769637 3.375653 2.234537 3.439069 4.649763 12 H 2.700950 2.960563 2.127883 2.493703 3.328077 13 H 3.320293 3.664871 1.088318 2.183116 4.246425 14 H 2.187475 1.087556 3.662999 3.319921 2.548328 15 C 3.035807 2.555439 1.541590 2.546497 4.108471 16 H 3.875669 3.143894 2.124828 3.440562 4.952849 17 C 2.488831 1.565050 2.453453 2.708229 3.423286 18 H 3.459249 2.226256 3.360410 3.789393 4.316136 19 C 2.804392 2.561858 3.179228 2.892971 3.515603 20 C 3.928225 3.708261 2.608155 3.243347 4.907796 21 O 3.769909 3.700155 3.341897 3.344621 4.560703 22 O 5.053061 4.857697 3.398502 4.211554 6.037609 23 O 3.018306 2.999178 4.104848 3.417140 3.373386 6 7 8 9 10 6 H 0.000000 7 C 4.085976 0.000000 8 H 4.901723 1.090480 0.000000 9 H 4.697643 1.087928 1.765831 0.000000 10 C 3.390144 1.558319 2.203061 2.176735 0.000000 11 H 4.292291 2.185298 2.399326 2.686250 1.090583 12 H 3.251034 2.179261 3.052984 2.361640 1.085922 13 H 2.541713 3.490102 3.947079 4.295505 2.188530 14 H 4.243168 2.217184 2.616192 2.553535 3.454107 15 C 3.316341 2.779033 2.801576 3.856842 2.487270 16 H 4.247778 2.878187 2.567285 3.919845 2.565527 17 C 3.590789 2.465345 2.509998 3.452098 2.988398 18 H 4.679820 2.867191 2.497520 3.788605 3.661494 19 C 3.392877 3.824990 4.018009 4.731887 4.154698 20 C 3.626194 4.250352 4.240180 5.323766 3.905881 21 O 3.583074 4.698252 4.803520 5.707379 4.643186 22 O 4.449856 5.216309 5.107410 6.292672 4.682290 23 O 3.762108 4.474361 4.776924 5.216043 4.973808 11 12 13 14 15 11 H 0.000000 12 H 1.772412 0.000000 13 H 2.498120 2.536604 0.000000 14 H 4.303752 3.856165 4.748741 0.000000 15 C 2.895700 3.391801 2.206837 3.484851 0.000000 16 H 2.552349 3.605423 2.564894 4.021876 1.087185 17 C 3.659896 3.788028 3.427432 2.180729 1.539622 18 H 4.133725 4.564830 4.281715 2.477860 2.174171 19 C 4.928445 4.774667 3.981876 2.926044 2.388359 20 C 4.280436 4.698397 2.875713 4.500702 1.516516 21 O 5.252444 5.313595 3.805935 4.255944 2.417197 22 O 4.841434 5.479267 3.315980 5.674805 2.444305 23 O 5.857827 5.436328 4.934267 3.007351 3.543109 16 17 18 19 20 16 H 0.000000 17 C 2.236019 0.000000 18 H 2.449799 1.090836 0.000000 19 C 3.326713 1.523366 2.129933 0.000000 20 C 2.151837 2.373664 2.852607 2.285484 0.000000 21 O 3.286192 2.410218 2.912981 1.418915 1.419494 22 O 2.678823 3.519979 3.842873 3.430148 1.208587 23 O 4.490180 2.460606 2.944702 1.208125 3.430978 21 22 23 21 O 0.000000 22 O 2.300727 0.000000 23 O 2.298660 4.526031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425731 1.104625 0.940432 2 6 0 1.394793 0.924070 -0.588660 3 6 0 0.679079 -1.173477 0.730336 4 6 0 0.802094 0.097759 1.591877 5 1 0 1.910632 1.942732 1.423604 6 1 0 0.405998 0.169466 2.596971 7 6 0 2.310897 -0.244296 -0.994041 8 1 0 1.990091 -0.579629 -1.980844 9 1 0 3.368537 0.005470 -1.045051 10 6 0 2.091868 -1.352059 0.079853 11 1 0 2.241041 -2.336181 -0.365816 12 1 0 2.800290 -1.219895 0.892194 13 1 0 0.443122 -2.041248 1.343308 14 1 0 1.610389 1.856364 -1.105500 15 6 0 -0.311999 -0.971428 -0.433039 16 1 0 -0.123584 -1.772323 -1.143700 17 6 0 -0.053003 0.454425 -0.952942 18 1 0 -0.256654 0.510304 -2.023142 19 6 0 -1.118267 1.267392 -0.228412 20 6 0 -1.785966 -0.913412 -0.081079 21 8 0 -2.196905 0.425852 0.147976 22 8 0 -2.563628 -1.837664 -0.040067 23 8 0 -1.114620 2.449730 0.019845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3183691 0.8875587 0.6732539 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7393359661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.05D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 -0.016016 -0.009748 -0.031478 Ang= -4.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.730227340 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011435236 0.011733815 -0.003841619 2 6 0.005445338 -0.001365086 0.010505604 3 6 0.007895979 -0.003298804 0.012499875 4 6 0.000595485 -0.008591452 -0.013269861 5 1 0.009667967 0.008704012 -0.001736958 6 1 -0.005892828 -0.009039051 0.007306274 7 6 -0.007177868 0.004038510 0.010003945 8 1 -0.004507300 -0.003469720 -0.004161112 9 1 0.004986278 -0.002941960 -0.001319704 10 6 0.003397889 0.004559086 -0.007451725 11 1 -0.004745608 0.003029513 0.000738244 12 1 -0.003305486 -0.006305770 0.000849784 13 1 -0.002665000 0.004611227 0.000684040 14 1 0.002105769 -0.003324334 -0.001603370 15 6 0.009546935 0.003441610 -0.000843757 16 1 -0.001036862 0.006366579 -0.005997273 17 6 0.000928212 -0.004369101 0.007140704 18 1 0.001993028 -0.002377202 -0.005072864 19 6 0.022019608 0.007775162 0.005107450 20 6 -0.013177208 0.018816420 0.001261820 21 8 -0.011063835 -0.024050095 -0.007605860 22 8 0.017348475 -0.010813265 0.003370058 23 8 -0.020923732 0.006869906 -0.006563695 ------------------------------------------------------------------- Cartesian Forces: Max 0.024050095 RMS 0.008360002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022064929 RMS 0.004146917 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.11D-02 DEPred=-4.18D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 5.0454D-01 1.5377D+00 Trust test= 9.83D-01 RLast= 5.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00542 0.00559 0.00750 0.00811 Eigenvalues --- 0.00836 0.01395 0.01719 0.02194 0.02933 Eigenvalues --- 0.03204 0.03858 0.04258 0.04468 0.04612 Eigenvalues --- 0.04999 0.05060 0.05195 0.05281 0.05362 Eigenvalues --- 0.05908 0.06706 0.07062 0.07288 0.07574 Eigenvalues --- 0.07846 0.08385 0.08932 0.09306 0.10506 Eigenvalues --- 0.12105 0.15949 0.15995 0.16182 0.18225 Eigenvalues --- 0.21201 0.23339 0.23525 0.24758 0.24993 Eigenvalues --- 0.25176 0.25882 0.26007 0.28183 0.28403 Eigenvalues --- 0.29238 0.30472 0.31101 0.33545 0.36511 Eigenvalues --- 0.37206 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37633 Eigenvalues --- 0.47317 0.75371 0.80244 RFO step: Lambda=-1.45306516D-02 EMin= 4.65519805D-03 Quartic linear search produced a step of 0.55051. Iteration 1 RMS(Cart)= 0.08431228 RMS(Int)= 0.00437514 Iteration 2 RMS(Cart)= 0.00538050 RMS(Int)= 0.00166748 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00166744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91023 -0.00646 -0.00037 -0.03439 -0.03473 2.87550 R2 2.55434 -0.00613 -0.00895 -0.00639 -0.01486 2.53947 R3 2.04493 0.00248 0.01262 -0.00735 0.00527 2.05020 R4 2.90837 0.00660 0.03600 -0.00876 0.02776 2.93614 R5 2.05518 0.00341 0.01826 -0.01132 0.00694 2.06212 R6 2.95752 -0.00170 0.00624 -0.02701 -0.02139 2.93613 R7 2.91130 -0.00575 -0.00220 -0.02980 -0.03179 2.87951 R8 2.95849 0.00150 0.00270 -0.00673 -0.00453 2.95396 R9 2.05662 0.00371 0.01906 -0.01125 0.00781 2.06443 R10 2.91318 0.00719 0.04454 -0.01528 0.02952 2.94271 R11 2.04601 0.00244 0.01322 -0.00830 0.00492 2.05093 R12 2.06071 0.00423 0.02131 -0.01226 0.00904 2.06975 R13 2.05589 0.00379 0.01865 -0.01040 0.00825 2.06414 R14 2.94480 -0.00211 -0.00269 -0.01018 -0.01271 2.93209 R15 2.06090 0.00384 0.02141 -0.01388 0.00754 2.06844 R16 2.05209 0.00429 0.01656 -0.00572 0.01085 2.06294 R17 2.05448 0.00357 0.01788 -0.01021 0.00767 2.06215 R18 2.90946 0.00226 0.02611 -0.01585 0.00857 2.91803 R19 2.86580 -0.00231 -0.01632 0.00984 -0.00678 2.85901 R20 2.06138 0.00467 0.02168 -0.01106 0.01061 2.07200 R21 2.87875 -0.00037 -0.00206 0.00396 0.00118 2.87992 R22 2.68136 -0.01289 -0.03731 -0.00056 -0.03677 2.64459 R23 2.28303 -0.02206 -0.05230 0.02593 -0.02637 2.25666 R24 2.68246 -0.01448 -0.04100 -0.00453 -0.04417 2.63829 R25 2.28390 -0.01984 -0.05182 0.02934 -0.02249 2.26141 A1 1.96267 0.00284 0.01558 0.01777 0.02429 1.98696 A2 2.14496 -0.00339 -0.01569 -0.01364 -0.02508 2.11989 A3 2.17544 0.00053 0.00012 -0.00414 0.00035 2.17579 A4 1.91620 0.00055 0.00175 0.02738 0.02700 1.94320 A5 1.94698 0.00099 0.00231 -0.00152 0.00289 1.94987 A6 1.85967 -0.00130 0.00751 -0.03496 -0.02874 1.83093 A7 1.99062 0.00080 0.00945 -0.02116 -0.01188 1.97874 A8 1.83540 -0.00059 -0.01276 0.01382 0.00192 1.83732 A9 1.90712 -0.00072 -0.00920 0.01585 0.00703 1.91415 A10 1.82805 -0.00031 -0.00174 0.00530 0.00267 1.83071 A11 1.93937 0.00112 -0.00315 0.01272 0.01147 1.95084 A12 1.94466 0.00008 0.02030 -0.01238 0.00538 1.95003 A13 1.91635 -0.00030 -0.00555 0.01325 0.00770 1.92405 A14 1.85621 -0.00054 -0.01380 0.01058 -0.00243 1.85378 A15 1.97161 -0.00016 0.00298 -0.02647 -0.02339 1.94821 A16 1.96273 0.00288 0.01258 0.02302 0.02673 1.98946 A17 2.17348 0.00045 0.00062 -0.00553 -0.00065 2.17283 A18 2.14668 -0.00335 -0.01331 -0.01718 -0.02633 2.12035 A19 1.87202 0.00100 0.00934 -0.00359 0.00670 1.87872 A20 2.00065 -0.00094 -0.00649 -0.01835 -0.02464 1.97601 A21 1.84884 -0.00005 0.01121 0.02295 0.03112 1.87996 A22 1.89037 -0.00110 -0.00618 -0.01345 -0.02012 1.87025 A23 1.94300 -0.00074 -0.01561 -0.00623 -0.02048 1.92252 A24 1.90938 0.00180 0.00720 0.01857 0.02627 1.93566 A25 1.90931 0.00070 0.00033 -0.00137 -0.00391 1.90540 A26 1.97813 -0.00130 -0.00477 -0.01267 -0.01664 1.96148 A27 1.83797 0.00056 0.00203 0.01696 0.01966 1.85763 A28 1.91839 0.00276 0.01932 0.00587 0.02687 1.94525 A29 1.91485 -0.00188 -0.01291 0.00592 -0.00696 1.90789 A30 1.90317 -0.00104 -0.00545 -0.01401 -0.01971 1.88346 A31 1.86015 0.00164 0.00566 0.00466 0.01073 1.87087 A32 1.84218 -0.00252 -0.00098 0.01681 0.01379 1.85597 A33 2.04286 0.00119 0.00961 -0.01932 -0.00939 2.03347 A34 2.01789 0.00036 0.00138 -0.01743 -0.01454 2.00335 A35 1.92659 -0.00267 -0.02131 -0.00501 -0.02592 1.90067 A36 1.77873 0.00203 0.00698 0.01942 0.02535 1.80408 A37 1.93363 0.00192 -0.00087 0.00733 0.00418 1.93781 A38 1.96675 -0.00033 0.00556 -0.01394 -0.00801 1.95874 A39 1.95632 0.00125 0.01783 -0.01389 0.00647 1.96279 A40 1.92552 0.00001 0.00118 0.00598 0.00923 1.93475 A41 1.78850 -0.00200 -0.00221 0.00861 0.00414 1.79265 A42 1.88465 -0.00105 -0.02255 0.00821 -0.01518 1.86947 A43 1.91903 -0.00521 -0.01674 0.00288 -0.01548 1.90354 A44 2.23686 0.00701 0.03867 -0.01911 0.02026 2.25712 A45 2.12729 -0.00181 -0.02182 0.01631 -0.00481 2.12248 A46 1.93362 -0.00677 -0.01584 -0.01254 -0.02983 1.90379 A47 2.21933 0.00901 0.03260 0.00429 0.03698 2.25630 A48 2.12912 -0.00226 -0.01729 0.01117 -0.00603 2.12309 A49 1.87202 0.01354 0.04412 0.01463 0.05937 1.93139 D1 -1.22687 0.00654 0.05621 0.11100 0.16739 -1.05948 D2 2.83214 0.00432 0.04087 0.11879 0.15958 2.99171 D3 0.75206 0.00544 0.04609 0.12204 0.16705 0.91911 D4 1.89937 0.00529 0.03836 0.11074 0.14876 2.04813 D5 -0.32480 0.00307 0.02302 0.11853 0.14094 -0.18386 D6 -2.40488 0.00419 0.02824 0.12177 0.14841 -2.25647 D7 0.35958 -0.00633 -0.06345 -0.14329 -0.20969 0.14988 D8 -2.75664 -0.00550 -0.04164 -0.15666 -0.20002 -2.95666 D9 -2.76635 -0.00500 -0.04541 -0.14292 -0.19012 -2.95647 D10 0.40062 -0.00417 -0.02361 -0.15630 -0.18044 0.22017 D11 2.77858 -0.00179 -0.00701 0.02405 0.01548 2.79406 D12 -1.40521 -0.00306 -0.01218 -0.00705 -0.02013 -1.42534 D13 0.70176 -0.00141 0.00083 0.02129 0.01960 0.72136 D14 -1.30502 0.00059 0.00451 0.02801 0.03223 -1.27279 D15 0.79438 -0.00068 -0.00066 -0.00310 -0.00339 0.79099 D16 2.90134 0.00098 0.01235 0.02525 0.03635 2.93769 D17 0.78404 -0.00023 -0.00993 0.04480 0.03544 0.81949 D18 2.88344 -0.00150 -0.01511 0.01370 -0.00018 2.88326 D19 -1.29278 0.00015 -0.00210 0.04204 0.03956 -1.25322 D20 -1.20035 0.00122 0.01172 0.00235 0.01760 -1.18275 D21 2.91599 -0.00002 0.00674 -0.00075 0.00825 2.92424 D22 0.78568 0.00067 0.01890 0.00918 0.02921 0.81489 D23 0.83326 0.00098 0.01124 0.02415 0.03612 0.86939 D24 -1.33358 -0.00026 0.00626 0.02106 0.02678 -1.30680 D25 2.81930 0.00043 0.01842 0.03098 0.04774 2.86704 D26 2.97698 0.00119 0.00959 0.01576 0.02693 3.00391 D27 0.81013 -0.00004 0.00461 0.01267 0.01759 0.82772 D28 -1.32018 0.00064 0.01677 0.02260 0.03855 -1.28163 D29 0.79041 0.00446 0.05126 0.09541 0.14605 0.93646 D30 -2.37611 0.00371 0.02971 0.10873 0.13710 -2.23901 D31 2.85851 0.00449 0.04198 0.12069 0.16280 3.02131 D32 -0.30801 0.00374 0.02043 0.13402 0.15385 -0.15416 D33 -1.20937 0.00523 0.05880 0.08589 0.14488 -1.06449 D34 1.90730 0.00447 0.03725 0.09921 0.13593 2.04323 D35 -1.23927 0.00266 0.00755 0.03958 0.04989 -1.18938 D36 2.89648 -0.00052 -0.01432 0.04187 0.02973 2.92621 D37 0.81756 0.00111 -0.00630 0.05504 0.05047 0.86803 D38 2.96028 0.00166 0.01513 0.01496 0.03083 2.99111 D39 0.81284 -0.00152 -0.00675 0.01725 0.01067 0.82352 D40 -1.26608 0.00011 0.00128 0.03041 0.03141 -1.23467 D41 0.82167 0.00236 0.02359 0.03283 0.05616 0.87783 D42 -1.32577 -0.00082 0.00172 0.03512 0.03600 -1.28976 D43 2.87850 0.00081 0.00974 0.04828 0.05674 2.93524 D44 2.85319 -0.00054 -0.00111 0.02869 0.02585 2.87904 D45 0.69874 -0.00046 -0.00517 0.03753 0.02955 0.72830 D46 -1.26473 -0.00190 -0.01790 0.01224 -0.00618 -1.27092 D47 0.87094 0.00009 -0.00171 0.02263 0.02141 0.89235 D48 -1.28350 0.00016 -0.00577 0.03147 0.02511 -1.25839 D49 3.03621 -0.00127 -0.01850 0.00618 -0.01063 3.02558 D50 -1.23239 0.00091 0.01274 0.01484 0.02706 -1.20532 D51 2.89635 0.00099 0.00868 0.02368 0.03077 2.92712 D52 0.93288 -0.00045 -0.00405 -0.00161 -0.00497 0.92791 D53 0.43030 -0.00264 -0.02284 -0.06549 -0.08905 0.34125 D54 2.61280 -0.00191 -0.01574 -0.07845 -0.09444 2.51836 D55 -1.57776 -0.00265 -0.01820 -0.08836 -0.10655 -1.68430 D56 -1.59905 -0.00342 -0.03269 -0.07126 -0.10414 -1.70319 D57 0.58345 -0.00269 -0.02558 -0.08422 -0.10953 0.47392 D58 2.67608 -0.00344 -0.02805 -0.09413 -0.12163 2.55444 D59 2.59546 -0.00276 -0.01984 -0.06270 -0.08299 2.51247 D60 -1.50522 -0.00203 -0.01273 -0.07565 -0.08838 -1.59361 D61 0.58740 -0.00277 -0.01520 -0.08556 -0.10048 0.48692 D62 0.40954 -0.00244 -0.01947 -0.05570 -0.07556 0.33397 D63 2.59974 -0.00147 -0.01207 -0.06404 -0.07609 2.52365 D64 -1.68018 -0.00369 -0.03864 -0.04777 -0.08753 -1.76770 D65 -1.64136 -0.00296 -0.02660 -0.06320 -0.09002 -1.73138 D66 0.54884 -0.00199 -0.01920 -0.07154 -0.09055 0.45830 D67 2.55211 -0.00420 -0.04576 -0.05527 -0.10198 2.45013 D68 2.55208 -0.00124 -0.00594 -0.06112 -0.06765 2.48443 D69 -1.54090 -0.00027 0.00146 -0.06946 -0.06818 -1.60908 D70 0.46236 -0.00249 -0.02510 -0.05320 -0.07961 0.38275 D71 1.60276 0.00154 0.03325 0.05249 0.08360 1.68636 D72 -1.58935 0.00111 0.01569 0.11851 0.13267 -1.45668 D73 -2.54926 0.00243 0.03059 0.03995 0.06999 -2.47927 D74 0.54182 0.00200 0.01303 0.10597 0.11906 0.66088 D75 -0.39635 0.00271 0.02567 0.02828 0.05448 -0.34187 D76 2.69473 0.00228 0.00811 0.09430 0.10355 2.79828 D77 -2.48737 0.00226 0.02257 0.06251 0.08582 -2.40155 D78 0.65752 0.00205 0.03627 0.03604 0.07361 0.73112 D79 -0.41355 0.00395 0.02860 0.06958 0.09636 -0.31719 D80 2.73134 0.00375 0.04230 0.04311 0.08415 2.81549 D81 1.61931 0.00258 0.01919 0.08375 0.10248 1.72179 D82 -1.51899 0.00238 0.03290 0.05728 0.09027 -1.42872 D83 0.17508 -0.00132 -0.00854 -0.05316 -0.06184 0.11325 D84 -2.96956 -0.00111 -0.02211 -0.02873 -0.05069 -3.02025 D85 0.14807 -0.00082 -0.00890 0.01191 0.00280 0.15088 D86 -2.94605 -0.00081 0.00697 -0.04994 -0.04335 -2.98940 Item Value Threshold Converged? Maximum Force 0.022065 0.000450 NO RMS Force 0.004147 0.000300 NO Maximum Displacement 0.452395 0.001800 NO RMS Displacement 0.083763 0.001200 NO Predicted change in Energy=-1.793498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087732 -1.355299 0.925245 2 6 0 0.835607 -1.445637 -0.572649 3 6 0 -1.192183 -0.596004 0.790444 4 6 0 0.070225 -0.813215 1.615686 5 1 0 2.002340 -1.733871 1.369340 6 1 0 0.124289 -0.515627 2.657994 7 6 0 -0.402027 -2.331452 -0.885206 8 1 0 -0.745281 -2.078173 -1.893983 9 1 0 -0.178700 -3.400658 -0.879798 10 6 0 -1.501590 -1.990264 0.154987 11 1 0 -2.500734 -2.033093 -0.289943 12 1 0 -1.465456 -2.715901 0.969769 13 1 0 -2.030189 -0.268786 1.410220 14 1 0 1.732586 -1.747950 -1.115619 15 6 0 -0.943118 0.378148 -0.398634 16 1 0 -1.786590 0.273939 -1.083112 17 6 0 0.427261 -0.007723 -0.996614 18 1 0 0.427654 0.119465 -2.085665 19 6 0 1.355616 1.054835 -0.420704 20 6 0 -0.773112 1.840376 -0.049448 21 8 0 0.589198 2.134719 0.032000 22 8 0 -1.608427 2.675893 0.140867 23 8 0 2.545745 1.047349 -0.322828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521649 0.000000 3 C 2.406805 2.586857 0.000000 4 C 1.343832 2.403035 1.523771 0.000000 5 H 1.084917 2.283783 3.440180 2.154382 0.000000 6 H 2.153065 3.436269 2.286329 1.085305 2.582987 7 C 2.539683 1.553737 2.538489 2.963532 3.349785 8 H 3.439554 2.155280 3.098821 3.818762 4.279865 9 H 3.007577 2.223795 3.418031 3.603368 3.548765 10 C 2.775079 2.507701 1.563169 2.447383 3.717245 11 H 3.848788 3.399441 2.223683 3.424814 4.808370 12 H 2.893439 3.047543 2.144948 2.528980 3.626244 13 H 3.337235 3.678251 1.092450 2.179531 4.290621 14 H 2.176037 1.091229 3.676184 3.331246 2.499597 15 C 2.980242 2.553494 1.557212 2.550234 4.032626 16 H 3.866476 3.177016 2.149495 3.451546 4.939819 17 C 2.438385 1.553733 2.482388 2.756882 3.325387 18 H 3.417047 2.214765 3.377539 3.833750 4.225109 19 C 2.773461 2.558487 3.268551 3.047741 3.376299 20 C 3.824278 3.695888 2.610935 3.244292 4.742502 21 O 3.636846 3.639404 3.347447 3.386400 4.330293 22 O 4.912741 4.844524 3.361624 4.143288 5.830335 23 O 3.075095 3.033474 4.232268 3.653456 3.300592 6 7 8 9 10 6 H 0.000000 7 C 4.016029 0.000000 8 H 4.890623 1.095265 0.000000 9 H 4.575060 1.092294 1.760271 0.000000 10 C 3.329126 1.551596 2.185866 2.193178 0.000000 11 H 4.228922 2.201801 2.378359 2.758623 1.094571 12 H 3.196654 2.172468 3.020998 2.354895 1.091662 13 H 2.501928 3.489195 3.980279 4.298931 2.195111 14 H 4.283152 2.224891 2.618153 2.537729 3.483253 15 C 3.358744 2.805612 2.882485 3.885257 2.495548 16 H 4.274429 2.957066 2.697084 4.016131 2.596291 17 C 3.702150 2.469786 2.543008 3.448599 2.996184 18 H 4.795588 2.852449 2.498426 3.770019 3.632280 19 C 3.668910 3.843437 4.049699 4.734586 4.215172 20 C 3.699502 4.270871 4.331063 5.339591 3.904647 21 O 3.759829 4.665884 4.820654 5.662282 4.626230 22 O 4.418600 5.251831 5.242783 6.325373 4.667401 23 O 4.146281 4.519063 4.802944 5.245720 5.082944 11 12 13 14 15 11 H 0.000000 12 H 1.767739 0.000000 13 H 2.494944 2.549763 0.000000 14 H 4.322504 3.938686 4.767207 0.000000 15 C 2.872640 3.423230 2.207306 3.491955 0.000000 16 H 2.541951 3.640960 2.563317 4.058779 1.091244 17 C 3.629691 3.844901 3.449647 2.178629 1.544155 18 H 4.053835 4.578083 4.291030 2.476101 2.189065 19 C 4.942047 4.910226 4.070372 2.912150 2.396366 20 C 4.248091 4.719937 2.856473 4.504589 1.512926 21 O 5.198267 5.350657 3.812809 4.207075 2.370439 22 O 4.812105 5.457010 3.234234 5.684322 2.452210 23 O 5.912458 5.650009 5.067035 3.017191 3.553272 16 17 18 19 20 16 H 0.000000 17 C 2.233372 0.000000 18 H 2.435539 1.096453 0.000000 19 C 3.304851 1.523990 2.123234 0.000000 20 C 2.132914 2.398643 2.923961 2.299214 0.000000 21 O 3.217195 2.382085 2.927772 1.399459 1.396123 22 O 2.701712 3.555234 3.954541 3.424725 1.196688 23 O 4.466019 2.460720 2.907726 1.194171 3.423221 21 22 23 21 O 0.000000 22 O 2.265895 0.000000 23 O 2.266353 4.486014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260395 1.092645 1.055531 2 6 0 1.337867 1.051405 -0.463585 3 6 0 0.765679 -1.223461 0.627018 4 6 0 0.858523 -0.063343 1.610576 5 1 0 1.543063 1.979391 1.613048 6 1 0 0.585542 -0.181812 2.654288 7 6 0 2.351547 -0.021386 -0.949042 8 1 0 2.111824 -0.256955 -1.991465 9 1 0 3.387603 0.323865 -0.926763 10 6 0 2.168261 -1.280275 -0.060755 11 1 0 2.313749 -2.200412 -0.635444 12 1 0 2.907080 -1.265872 0.742777 13 1 0 0.554506 -2.168152 1.133389 14 1 0 1.519627 2.041144 -0.885677 15 6 0 -0.263114 -0.937403 -0.506413 16 1 0 -0.081240 -1.665676 -1.298470 17 6 0 -0.054499 0.535385 -0.920889 18 1 0 -0.210867 0.663473 -1.998550 19 6 0 -1.200745 1.248384 -0.213572 20 6 0 -1.725003 -0.988311 -0.120106 21 8 0 -2.172136 0.307261 0.145835 22 8 0 -2.453041 -1.934042 -0.032853 23 8 0 -1.327868 2.407926 0.042054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065471 0.8903201 0.6704528 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.8531582836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 -0.031800 0.001508 -0.027675 Ang= -4.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747661059 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008133233 -0.005099823 0.001288957 2 6 0.003788290 0.002091076 0.003546859 3 6 -0.000691422 -0.003446161 0.008057487 4 6 0.002551132 0.003659312 -0.007161163 5 1 0.003018770 0.005842488 -0.000265061 6 1 -0.001961732 -0.005509673 0.002283982 7 6 -0.002883246 0.003381298 0.002736040 8 1 -0.000489500 -0.002270722 -0.001845575 9 1 0.002826572 -0.000346550 0.000973545 10 6 0.002618219 -0.000048967 -0.000148772 11 1 -0.000877852 0.002208358 -0.000776521 12 1 -0.003097331 -0.002105536 0.000185375 13 1 -0.000568412 0.002337330 -0.000660184 14 1 -0.000421743 -0.002053210 -0.001038541 15 6 0.003578761 -0.003918415 -0.002976269 16 1 0.000014402 0.002476833 -0.002899112 17 6 -0.000853144 0.003438768 -0.002075823 18 1 0.000076440 -0.002543769 -0.001723686 19 6 -0.004419104 0.002546951 0.002372032 20 6 0.003147369 -0.000775716 0.004103019 21 8 -0.000237605 -0.002536219 -0.002713801 22 8 -0.000793974 0.000663486 0.001550052 23 8 0.003808343 0.002008861 -0.002812842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008133233 RMS 0.002999828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003553040 RMS 0.001241313 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.74D-02 DEPred=-1.79D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-01 DXNew= 8.4853D-01 2.6098D+00 Trust test= 9.72D-01 RLast= 8.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.00502 0.00544 0.00735 0.00764 Eigenvalues --- 0.00849 0.01364 0.01928 0.02146 0.02936 Eigenvalues --- 0.03186 0.03791 0.04246 0.04444 0.04626 Eigenvalues --- 0.04869 0.05014 0.05175 0.05234 0.05464 Eigenvalues --- 0.05864 0.06638 0.07120 0.07590 0.07623 Eigenvalues --- 0.07986 0.08335 0.08904 0.09477 0.10571 Eigenvalues --- 0.12165 0.15923 0.15991 0.16522 0.18424 Eigenvalues --- 0.21443 0.22709 0.23795 0.24726 0.25030 Eigenvalues --- 0.25240 0.25876 0.26180 0.28181 0.28489 Eigenvalues --- 0.29294 0.30638 0.30971 0.32934 0.36602 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37514 Eigenvalues --- 0.47331 0.76352 0.80259 RFO step: Lambda=-7.41942063D-03 EMin= 4.66702275D-03 Quartic linear search produced a step of 0.54609. Iteration 1 RMS(Cart)= 0.10262683 RMS(Int)= 0.00559521 Iteration 2 RMS(Cart)= 0.00678618 RMS(Int)= 0.00154838 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00154829 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.00060 -0.01896 0.00699 -0.01243 2.86307 R2 2.53947 -0.00252 -0.00812 -0.00257 -0.01134 2.52813 R3 2.05020 0.00040 0.00288 -0.00341 -0.00053 2.04966 R4 2.93614 0.00029 0.01516 -0.01218 0.00387 2.94000 R5 2.06212 0.00074 0.00379 -0.00409 -0.00030 2.06183 R6 2.93613 0.00205 -0.01168 0.01355 0.00156 2.93769 R7 2.87951 -0.00297 -0.01736 -0.00754 -0.02501 2.85450 R8 2.95396 -0.00022 -0.00247 -0.00267 -0.00508 2.94888 R9 2.06443 0.00076 0.00426 -0.00449 -0.00023 2.06420 R10 2.94271 0.00278 0.01612 -0.00452 0.01143 2.95413 R11 2.05093 0.00059 0.00269 -0.00273 -0.00005 2.05088 R12 2.06975 0.00133 0.00494 -0.00335 0.00159 2.07134 R13 2.06414 0.00092 0.00450 -0.00394 0.00057 2.06470 R14 2.93209 -0.00001 -0.00694 0.00782 0.00233 2.93442 R15 2.06844 0.00103 0.00412 -0.00397 0.00014 2.06858 R16 2.06294 0.00144 0.00592 -0.00238 0.00354 2.06648 R17 2.06215 0.00157 0.00419 -0.00112 0.00307 2.06522 R18 2.91803 -0.00128 0.00468 -0.00970 -0.00884 2.90919 R19 2.85901 0.00101 -0.00371 0.01278 0.00761 2.86662 R20 2.07200 0.00142 0.00580 -0.00363 0.00216 2.07416 R21 2.87992 0.00155 0.00064 0.00537 0.00587 2.88579 R22 2.64459 -0.00301 -0.02008 0.00853 -0.00861 2.63599 R23 2.25666 0.00355 -0.01440 0.02755 0.01315 2.26980 R24 2.63829 -0.00174 -0.02412 0.01831 -0.00365 2.63464 R25 2.26141 0.00126 -0.01228 0.02211 0.00983 2.27124 A1 1.98696 0.00082 0.01326 0.00215 0.00978 1.99674 A2 2.11989 -0.00003 -0.01369 0.00913 -0.00274 2.11715 A3 2.17579 -0.00074 0.00019 -0.00888 -0.00693 2.16886 A4 1.94320 -0.00171 0.01475 -0.02864 -0.01484 1.92836 A5 1.94987 0.00134 0.00158 0.00979 0.01112 1.96099 A6 1.83093 0.00067 -0.01569 0.03549 0.01957 1.85050 A7 1.97874 -0.00020 -0.00649 -0.02087 -0.02634 1.95239 A8 1.83732 0.00017 0.00105 -0.00009 -0.00063 1.83669 A9 1.91415 -0.00026 0.00384 0.00917 0.01402 1.92816 A10 1.83071 -0.00007 0.00146 0.01103 0.01220 1.84291 A11 1.95084 0.00097 0.00626 0.00803 0.01409 1.96492 A12 1.95003 -0.00054 0.00294 -0.01573 -0.01395 1.93608 A13 1.92405 0.00022 0.00421 0.01254 0.01763 1.94168 A14 1.85378 -0.00042 -0.00133 -0.00150 -0.00421 1.84957 A15 1.94821 -0.00021 -0.01277 -0.01274 -0.02429 1.92392 A16 1.98946 0.00091 0.01460 -0.00034 0.00930 1.99877 A17 2.17283 -0.00045 -0.00035 -0.00474 -0.00331 2.16952 A18 2.12035 -0.00042 -0.01438 0.00696 -0.00562 2.11473 A19 1.87872 -0.00053 0.00366 -0.00396 0.00015 1.87887 A20 1.97601 -0.00105 -0.01346 -0.01702 -0.02996 1.94605 A21 1.87996 0.00109 0.01699 0.01191 0.02587 1.90583 A22 1.87025 -0.00009 -0.01099 0.00042 -0.01126 1.85899 A23 1.92252 0.00031 -0.01118 0.01246 0.00194 1.92446 A24 1.93566 0.00026 0.01435 -0.00327 0.01241 1.94807 A25 1.90540 -0.00067 -0.00213 -0.00046 -0.00649 1.89891 A26 1.96148 0.00002 -0.00909 -0.00923 -0.01697 1.94452 A27 1.85763 0.00006 0.01074 0.00635 0.01796 1.87559 A28 1.94525 0.00050 0.01467 -0.01434 0.00147 1.94672 A29 1.90789 0.00067 -0.00380 0.02061 0.01762 1.92551 A30 1.88346 -0.00057 -0.01077 -0.00091 -0.01214 1.87132 A31 1.87087 -0.00019 0.00586 -0.00566 -0.00004 1.87083 A32 1.85597 0.00171 0.00753 0.03290 0.03878 1.89475 A33 2.03347 -0.00112 -0.00513 -0.02953 -0.03237 2.00110 A34 2.00335 -0.00027 -0.00794 -0.01385 -0.02051 1.98285 A35 1.90067 0.00047 -0.01415 0.01017 -0.00347 1.89719 A36 1.80408 -0.00063 0.01384 0.00486 0.01623 1.82031 A37 1.93781 -0.00154 0.00228 -0.01617 -0.01708 1.92074 A38 1.95874 0.00070 -0.00438 -0.00330 -0.00759 1.95115 A39 1.96279 0.00067 0.00354 0.00754 0.01540 1.97820 A40 1.93475 0.00057 0.00504 -0.00268 0.00409 1.93884 A41 1.79265 0.00024 0.00226 0.01661 0.01617 1.80882 A42 1.86947 -0.00065 -0.00829 0.00017 -0.00861 1.86086 A43 1.90354 -0.00005 -0.00846 0.01314 0.00056 1.90411 A44 2.25712 0.00062 0.01107 -0.01487 -0.00428 2.25284 A45 2.12248 -0.00056 -0.00263 0.00261 -0.00044 2.12204 A46 1.90379 0.00056 -0.01629 0.02729 0.00517 1.90896 A47 2.25630 -0.00012 0.02019 -0.02650 -0.00522 2.25108 A48 2.12309 -0.00044 -0.00329 -0.00093 -0.00311 2.11998 A49 1.93139 0.00069 0.03242 -0.01900 0.01265 1.94404 D1 -1.05948 0.00069 0.09141 -0.03593 0.05585 -1.00363 D2 2.99171 0.00127 0.08714 0.00740 0.09399 3.08571 D3 0.91911 0.00047 0.09122 -0.02999 0.05868 0.97778 D4 2.04813 0.00214 0.08123 0.03829 0.12024 2.16837 D5 -0.18386 0.00271 0.07697 0.08162 0.15838 -0.02548 D6 -2.25647 0.00191 0.08105 0.04423 0.12306 -2.13341 D7 0.14988 -0.00026 -0.11451 0.03019 -0.08565 0.06424 D8 -2.95666 -0.00127 -0.10923 -0.03087 -0.14050 -3.09716 D9 -2.95647 -0.00177 -0.10382 -0.04720 -0.15233 -3.10879 D10 0.22017 -0.00278 -0.09854 -0.10826 -0.20718 0.01300 D11 2.79406 0.00047 0.00846 0.06027 0.06760 2.86166 D12 -1.42534 -0.00061 -0.01100 0.04812 0.03682 -1.38853 D13 0.72136 -0.00019 0.01070 0.04130 0.05095 0.77231 D14 -1.27279 0.00070 0.01760 0.03266 0.04996 -1.22283 D15 0.79099 -0.00038 -0.00185 0.02052 0.01917 0.81016 D16 2.93769 0.00004 0.01985 0.01370 0.03331 2.97100 D17 0.81949 0.00039 0.01935 0.03209 0.05200 0.87149 D18 2.88326 -0.00070 -0.00010 0.01995 0.02121 2.90448 D19 -1.25322 -0.00028 0.02160 0.01313 0.03535 -1.21787 D20 -1.18275 0.00188 0.00961 0.06423 0.07558 -1.10717 D21 2.92424 0.00178 0.00451 0.08257 0.08852 3.01276 D22 0.81489 0.00163 0.01595 0.07930 0.09418 0.90908 D23 0.86939 0.00033 0.01973 0.04777 0.06732 0.93670 D24 -1.30680 0.00022 0.01462 0.06611 0.08025 -1.22655 D25 2.86704 0.00007 0.02607 0.06283 0.08592 2.95295 D26 3.00391 0.00005 0.01471 0.02780 0.04307 3.04698 D27 0.82772 -0.00006 0.00961 0.04614 0.05600 0.88373 D28 -1.28163 -0.00021 0.02105 0.04287 0.06167 -1.21996 D29 0.93646 0.00077 0.07976 -0.02007 0.05890 0.99535 D30 -2.23901 0.00175 0.07487 0.03869 0.11189 -2.12712 D31 3.02131 0.00151 0.08890 0.00597 0.09588 3.11719 D32 -0.15416 0.00248 0.08402 0.06472 0.14887 -0.00528 D33 -1.06449 0.00156 0.07912 -0.01701 0.06376 -1.00073 D34 2.04323 0.00253 0.07423 0.04175 0.11675 2.15998 D35 -1.18938 0.00097 0.02724 0.03434 0.06284 -1.12654 D36 2.92621 0.00080 0.01624 0.05962 0.07719 3.00340 D37 0.86803 0.00144 0.02756 0.06187 0.09029 0.95831 D38 2.99111 -0.00025 0.01684 0.01176 0.02873 3.01984 D39 0.82352 -0.00042 0.00583 0.03704 0.04308 0.86659 D40 -1.23467 0.00022 0.01715 0.03929 0.05618 -1.17849 D41 0.87783 0.00013 0.03067 0.02098 0.05076 0.92859 D42 -1.28976 -0.00004 0.01966 0.04626 0.06511 -1.22466 D43 2.93524 0.00060 0.03099 0.04851 0.07821 3.01345 D44 2.87904 -0.00022 0.01412 0.03645 0.04989 2.92892 D45 0.72830 -0.00076 0.01614 0.03748 0.05213 0.78043 D46 -1.27092 -0.00052 -0.00338 0.02523 0.02414 -1.24678 D47 0.89235 0.00036 0.01169 0.03199 0.04466 0.93702 D48 -1.25839 -0.00017 0.01371 0.03303 0.04691 -1.21148 D49 3.02558 0.00006 -0.00580 0.02078 0.01892 3.04450 D50 -1.20532 0.00047 0.01478 0.02492 0.03951 -1.16581 D51 2.92712 -0.00006 0.01680 0.02596 0.04176 2.96888 D52 0.92791 0.00018 -0.00271 0.01370 0.01377 0.94168 D53 0.34125 -0.00126 -0.04863 -0.04764 -0.09685 0.24440 D54 2.51836 -0.00136 -0.05157 -0.06976 -0.12204 2.39632 D55 -1.68430 -0.00133 -0.05818 -0.06649 -0.12476 -1.80906 D56 -1.70319 -0.00142 -0.05687 -0.05657 -0.11340 -1.81658 D57 0.47392 -0.00153 -0.05981 -0.07869 -0.13858 0.33534 D58 2.55444 -0.00149 -0.06642 -0.07542 -0.14130 2.41314 D59 2.51247 -0.00166 -0.04532 -0.06294 -0.10843 2.40404 D60 -1.59361 -0.00177 -0.04826 -0.08507 -0.13361 -1.72722 D61 0.48692 -0.00173 -0.05487 -0.08179 -0.13634 0.35058 D62 0.33397 -0.00093 -0.04126 -0.06231 -0.10384 0.23013 D63 2.52365 -0.00074 -0.04155 -0.08059 -0.12314 2.40051 D64 -1.76770 -0.00111 -0.04780 -0.07290 -0.12283 -1.89053 D65 -1.73138 -0.00170 -0.04916 -0.06965 -0.11795 -1.84933 D66 0.45830 -0.00151 -0.04945 -0.08793 -0.13725 0.32105 D67 2.45013 -0.00188 -0.05569 -0.08025 -0.13693 2.31320 D68 2.48443 -0.00172 -0.03694 -0.07802 -0.11347 2.37096 D69 -1.60908 -0.00152 -0.03723 -0.09630 -0.13276 -1.74185 D70 0.38275 -0.00190 -0.04348 -0.08861 -0.13245 0.25030 D71 1.68636 0.00290 0.04565 0.14741 0.19058 1.87693 D72 -1.45668 0.00142 0.07245 0.03591 0.10624 -1.35044 D73 -2.47927 0.00223 0.03822 0.12720 0.16591 -2.31337 D74 0.66088 0.00075 0.06502 0.01570 0.08157 0.74245 D75 -0.34187 0.00179 0.02975 0.11879 0.14918 -0.19269 D76 2.79828 0.00032 0.05655 0.00729 0.06484 2.86312 D77 -2.40155 0.00228 0.04686 0.03327 0.08244 -2.31912 D78 0.73112 0.00275 0.04020 0.14795 0.19007 0.92120 D79 -0.31719 0.00093 0.05262 0.02775 0.07974 -0.23745 D80 2.81549 0.00140 0.04595 0.14243 0.18738 3.00287 D81 1.72179 0.00142 0.05596 0.03244 0.08819 1.80998 D82 -1.42872 0.00189 0.04929 0.14712 0.19583 -1.23289 D83 0.11325 0.00001 -0.03377 0.04564 0.01236 0.12561 D84 -3.02025 -0.00042 -0.02768 -0.05841 -0.08568 -3.10592 D85 0.15088 -0.00121 0.00153 -0.10560 -0.10489 0.04599 D86 -2.98940 0.00013 -0.02367 -0.00418 -0.02804 -3.01744 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.693573 0.001800 NO RMS Displacement 0.102177 0.001200 NO Predicted change in Energy=-7.452849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062541 -1.320699 0.965554 2 6 0 0.850954 -1.430792 -0.530623 3 6 0 -1.223857 -0.619225 0.794629 4 6 0 0.004180 -0.858680 1.640975 5 1 0 2.014066 -1.574148 1.420306 6 1 0 -0.007565 -0.679073 2.711227 7 6 0 -0.365716 -2.348929 -0.842392 8 1 0 -0.657033 -2.172309 -1.884212 9 1 0 -0.098823 -3.405912 -0.769492 10 6 0 -1.536040 -1.987304 0.111988 11 1 0 -2.493293 -1.960116 -0.418274 12 1 0 -1.625727 -2.736233 0.903748 13 1 0 -2.075069 -0.266004 1.381024 14 1 0 1.750902 -1.757088 -1.054134 15 6 0 -0.915325 0.380580 -0.366827 16 1 0 -1.760123 0.342144 -1.059066 17 6 0 0.426814 -0.013945 -1.009485 18 1 0 0.373653 0.047279 -2.104084 19 6 0 1.381026 1.088789 -0.556188 20 6 0 -0.711860 1.818061 0.072930 21 8 0 0.639187 2.146440 -0.030063 22 8 0 -1.534538 2.636943 0.384657 23 8 0 2.572490 1.161294 -0.689851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515070 0.000000 3 C 2.397686 2.592253 0.000000 4 C 1.337829 2.400038 1.510535 0.000000 5 H 1.084636 2.275853 3.433292 2.144815 0.000000 6 H 2.145737 3.436820 2.270748 1.085281 2.560201 7 C 2.523062 1.555784 2.531426 2.919722 3.373937 8 H 3.435599 2.157795 3.147944 3.819656 4.290968 9 H 2.950807 2.204594 3.387891 3.508469 3.551742 10 C 2.815237 2.533850 1.560480 2.446195 3.806001 11 H 3.868823 3.387743 2.209206 3.419216 4.883199 12 H 3.038806 3.145719 2.157574 2.593319 3.855563 13 H 3.336105 3.684119 1.092330 2.177639 4.293461 14 H 2.177938 1.091071 3.682641 3.334934 2.495110 15 C 2.929427 2.535279 1.563260 2.532296 3.949194 16 H 3.851178 3.200044 2.155922 3.441652 4.905504 17 C 2.452047 1.554561 2.519109 2.813741 3.295071 18 H 3.430541 2.210947 3.376211 3.870755 4.212043 19 C 2.867536 2.574863 3.395207 3.242818 3.376167 20 C 3.714444 3.655368 2.592943 3.183775 4.555566 21 O 3.632015 3.618286 3.435106 3.496620 4.223345 22 O 4.769192 4.803621 3.296548 4.020618 5.603432 23 O 3.343740 3.115758 4.448166 4.013635 3.499606 6 7 8 9 10 6 H 0.000000 7 C 3.942702 0.000000 8 H 4.875410 1.096107 0.000000 9 H 4.422600 1.092593 1.753846 0.000000 10 C 3.286906 1.552827 2.188994 2.203417 0.000000 11 H 4.196867 2.204004 2.359206 2.819072 1.094647 12 H 3.180776 2.187838 3.004846 2.362126 1.093536 13 H 2.492918 3.493428 4.038142 4.288273 2.205420 14 H 4.293281 2.207981 2.580618 2.494217 3.495257 15 C 3.379542 2.824614 2.981009 3.894398 2.494279 16 H 4.281291 3.038617 2.867080 4.109951 2.616852 17 C 3.804573 2.471472 2.568737 3.440833 3.000775 18 H 4.884683 2.807195 2.457077 3.732143 3.563345 19 C 3.966045 3.866642 4.068426 4.736854 4.291629 20 C 3.700313 4.280354 4.444824 5.326855 3.893790 21 O 3.989546 4.677398 4.875413 5.649781 4.673289 22 O 4.329034 5.265995 5.389497 6.317391 4.632279 23 O 4.648759 4.580173 4.792622 5.291656 5.237999 11 12 13 14 15 11 H 0.000000 12 H 1.761468 0.000000 13 H 2.506471 2.555725 0.000000 14 H 4.296362 4.024133 4.774031 0.000000 15 C 2.823382 3.439993 2.195007 3.485796 0.000000 16 H 2.499711 3.653369 2.534378 4.090733 1.092867 17 C 3.558672 3.909506 3.469508 2.189463 1.539479 18 H 3.884710 4.559880 4.270873 2.500990 2.188747 19 C 4.932057 5.079642 4.187223 2.912692 2.410527 20 C 4.205878 4.718792 2.812965 4.485216 1.516950 21 O 5.179473 5.462813 3.895926 4.185948 2.376590 22 O 4.764122 5.398961 3.116411 5.672014 2.457504 23 O 5.956435 5.946032 5.284459 3.053631 3.588692 16 17 18 19 20 16 H 0.000000 17 C 2.216293 0.000000 18 H 2.394161 1.097598 0.000000 19 C 3.267596 1.527095 2.120266 0.000000 20 C 2.135088 2.413389 3.008887 2.303866 0.000000 21 O 3.173487 2.381519 2.962862 1.394904 1.394192 22 O 2.720538 3.580187 4.067110 3.432562 1.201890 23 O 4.424801 2.467240 2.841825 1.201129 3.435133 21 22 23 21 O 0.000000 22 O 2.266643 0.000000 23 O 2.267927 4.494418 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158349 0.984646 1.232845 2 6 0 1.232944 1.201919 -0.264707 3 6 0 0.908308 -1.268251 0.451288 4 6 0 0.945665 -0.284893 1.597292 5 1 0 1.243810 1.813279 1.927467 6 1 0 0.825298 -0.614458 2.624294 7 6 0 2.353915 0.321039 -0.887553 8 1 0 2.185816 0.285565 -1.970113 9 1 0 3.340907 0.766147 -0.740974 10 6 0 2.275282 -1.107530 -0.283999 11 1 0 2.408814 -1.876145 -1.051888 12 1 0 3.065798 -1.250418 0.457950 13 1 0 0.757395 -2.297003 0.786070 14 1 0 1.351115 2.254641 -0.525951 15 6 0 -0.189013 -0.871825 -0.589152 16 1 0 -0.021179 -1.478421 -1.482590 17 6 0 -0.096120 0.643205 -0.846160 18 1 0 -0.200224 0.869531 -1.915113 19 6 0 -1.339718 1.202025 -0.158261 20 6 0 -1.614874 -1.084984 -0.117326 21 8 0 -2.204979 0.150692 0.144688 22 8 0 -2.241164 -2.107998 -0.041541 23 8 0 -1.649603 2.346703 0.032509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874801 0.8821237 0.6592175 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.3881047264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997985 -0.047611 -0.002496 -0.041875 Ang= -7.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753971766 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330610 -0.002443730 -0.001073714 2 6 0.000905372 0.002126196 0.000608285 3 6 -0.002826545 -0.003542606 0.000652032 4 6 0.000518656 0.004116302 -0.000201517 5 1 0.000830441 0.000222791 0.000443462 6 1 0.000139556 -0.000747246 0.000911151 7 6 -0.001399283 0.001088396 -0.000384857 8 1 -0.000518639 -0.001442161 -0.001026794 9 1 0.001068725 -0.000536900 0.001994341 10 6 0.001514424 -0.000318592 0.001399831 11 1 -0.000556114 0.001440924 -0.001324323 12 1 -0.001175997 -0.000944206 -0.000348197 13 1 -0.000607159 0.000510852 -0.000148848 14 1 0.000506335 -0.000002925 -0.000765971 15 6 0.000659821 -0.002944598 0.003071452 16 1 -0.000240690 0.002950465 -0.001085365 17 6 0.001251351 0.002351178 0.002306526 18 1 0.000795620 -0.002302648 -0.000261833 19 6 0.003364492 0.004632737 -0.008597981 20 6 -0.003367563 0.006872410 -0.007089345 21 8 0.000520560 -0.002768212 0.004351332 22 8 0.005804902 -0.006561748 0.002912444 23 8 -0.007518876 -0.001756680 0.003657889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008597981 RMS 0.002759782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007971686 RMS 0.001193585 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.31D-03 DEPred=-7.45D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 1.4270D+00 2.8406D+00 Trust test= 8.47D-01 RLast= 9.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00512 0.00675 0.00713 0.00846 Eigenvalues --- 0.00966 0.01657 0.01960 0.02162 0.03008 Eigenvalues --- 0.03185 0.03716 0.04359 0.04446 0.04719 Eigenvalues --- 0.04800 0.04969 0.05076 0.05162 0.05508 Eigenvalues --- 0.05857 0.06511 0.07235 0.07601 0.07861 Eigenvalues --- 0.08079 0.08300 0.08858 0.09506 0.10588 Eigenvalues --- 0.12247 0.15950 0.15999 0.16508 0.18484 Eigenvalues --- 0.21464 0.22603 0.24060 0.24702 0.24915 Eigenvalues --- 0.25302 0.25860 0.26243 0.28253 0.28551 Eigenvalues --- 0.29456 0.30726 0.30977 0.32905 0.36627 Eigenvalues --- 0.37172 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.37477 Eigenvalues --- 0.47399 0.78593 0.80274 RFO step: Lambda=-6.61022019D-03 EMin= 2.73234617D-03 Quartic linear search produced a step of 0.22239. Iteration 1 RMS(Cart)= 0.07292845 RMS(Int)= 0.00956825 Iteration 2 RMS(Cart)= 0.00856402 RMS(Int)= 0.00177810 Iteration 3 RMS(Cart)= 0.00016715 RMS(Int)= 0.00176743 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00176743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00018 -0.00276 -0.00389 -0.00699 2.85608 R2 2.52813 0.00125 -0.00252 -0.00169 -0.00492 2.52321 R3 2.04966 0.00086 -0.00012 0.00336 0.00324 2.05290 R4 2.94000 0.00149 0.00086 0.00762 0.00873 2.94874 R5 2.06183 0.00079 -0.00007 0.00388 0.00382 2.06564 R6 2.93769 0.00012 0.00035 0.00507 0.00519 2.94288 R7 2.85450 0.00094 -0.00556 -0.00390 -0.00972 2.84478 R8 2.94888 -0.00005 -0.00113 -0.00178 -0.00256 2.94632 R9 2.06420 0.00056 -0.00005 0.00336 0.00331 2.06751 R10 2.95413 0.00091 0.00254 0.01053 0.01318 2.96732 R11 2.05088 0.00077 -0.00001 0.00343 0.00342 2.05430 R12 2.07134 0.00088 0.00035 0.00521 0.00557 2.07691 R13 2.06470 0.00091 0.00013 0.00456 0.00469 2.06939 R14 2.93442 0.00055 0.00052 0.00076 0.00215 2.93656 R15 2.06858 0.00116 0.00003 0.00544 0.00548 2.07406 R16 2.06648 0.00049 0.00079 0.00429 0.00508 2.07156 R17 2.06522 0.00077 0.00068 0.00520 0.00588 2.07110 R18 2.90919 0.00000 -0.00197 0.00194 -0.00223 2.90696 R19 2.86662 -0.00061 0.00169 -0.00214 0.00015 2.86677 R20 2.07416 0.00009 0.00048 0.00333 0.00381 2.07797 R21 2.88579 -0.00178 0.00130 -0.00067 -0.00091 2.88488 R22 2.63599 -0.00189 -0.00191 -0.01186 -0.01271 2.62327 R23 2.26980 -0.00797 0.00292 -0.00960 -0.00667 2.26313 R24 2.63464 -0.00158 -0.00081 -0.01124 -0.00981 2.62483 R25 2.27124 -0.00769 0.00219 -0.01087 -0.00869 2.26256 A1 1.99674 0.00002 0.00217 0.00234 0.00405 2.00079 A2 2.11715 0.00013 -0.00061 0.00002 -0.00111 2.11604 A3 2.16886 -0.00016 -0.00154 -0.00332 -0.00542 2.16344 A4 1.92836 -0.00034 -0.00330 -0.01670 -0.01976 1.90860 A5 1.96099 -0.00013 0.00247 0.00586 0.00716 1.96815 A6 1.85050 0.00009 0.00435 0.01409 0.01864 1.86914 A7 1.95239 0.00031 -0.00586 -0.00996 -0.01507 1.93732 A8 1.83669 0.00013 -0.00014 0.00551 0.00390 1.84059 A9 1.92816 -0.00005 0.00312 0.00253 0.00632 1.93449 A10 1.84291 0.00055 0.00271 0.01613 0.01886 1.86177 A11 1.96492 0.00023 0.00313 0.00813 0.00996 1.97488 A12 1.93608 -0.00111 -0.00310 -0.02091 -0.02366 1.91242 A13 1.94168 0.00012 0.00392 0.00868 0.01309 1.95477 A14 1.84957 0.00022 -0.00094 0.00066 -0.00143 1.84813 A15 1.92392 0.00000 -0.00540 -0.01200 -0.01679 1.90713 A16 1.99877 -0.00008 0.00207 0.00357 0.00528 2.00405 A17 2.16952 -0.00038 -0.00074 -0.00419 -0.00555 2.16397 A18 2.11473 0.00045 -0.00125 -0.00013 -0.00203 2.11270 A19 1.87887 0.00016 0.00003 0.00753 0.00778 1.88665 A20 1.94605 -0.00040 -0.00666 -0.01966 -0.02583 1.92022 A21 1.90583 0.00042 0.00575 0.01166 0.01581 1.92164 A22 1.85899 0.00021 -0.00250 -0.00110 -0.00390 1.85510 A23 1.92446 -0.00021 0.00043 0.00230 0.00265 1.92711 A24 1.94807 -0.00018 0.00276 -0.00070 0.00300 1.95107 A25 1.89891 -0.00021 -0.00144 -0.00118 -0.00439 1.89452 A26 1.94452 0.00003 -0.00377 -0.01107 -0.01432 1.93020 A27 1.87559 0.00015 0.00399 0.01097 0.01538 1.89097 A28 1.94672 -0.00014 0.00033 -0.00271 -0.00223 1.94450 A29 1.92551 0.00016 0.00392 0.00788 0.01237 1.93788 A30 1.87132 0.00002 -0.00270 -0.00317 -0.00604 1.86529 A31 1.87083 0.00014 -0.00001 0.01122 0.01086 1.88169 A32 1.89475 0.00066 0.00863 0.01669 0.02404 1.91879 A33 2.00110 -0.00041 -0.00720 -0.02362 -0.02911 1.97199 A34 1.98285 0.00020 -0.00456 0.00219 -0.00232 1.98053 A35 1.89719 0.00005 -0.00077 -0.00561 -0.00660 1.89060 A36 1.82031 -0.00065 0.00361 -0.00187 0.00149 1.82179 A37 1.92074 -0.00020 -0.00380 -0.00887 -0.01347 1.90727 A38 1.95115 -0.00047 -0.00169 -0.01094 -0.01270 1.93845 A39 1.97820 0.00002 0.00343 0.00187 0.00708 1.98528 A40 1.93884 0.00065 0.00091 0.01536 0.01653 1.95537 A41 1.80882 -0.00031 0.00360 0.00668 0.00863 1.81745 A42 1.86086 0.00037 -0.00191 -0.00198 -0.00356 1.85730 A43 1.90411 0.00110 0.00013 0.01503 0.00520 1.90931 A44 2.25284 -0.00026 -0.00095 0.00570 -0.00167 2.25117 A45 2.12204 -0.00055 -0.00010 0.00044 -0.00612 2.11591 A46 1.90896 0.00055 0.00115 0.00699 0.00021 1.90917 A47 2.25108 0.00014 -0.00116 0.00849 -0.00194 2.24915 A48 2.11998 -0.00044 -0.00069 0.00404 -0.00594 2.11403 A49 1.94404 -0.00044 0.00281 0.00097 0.00554 1.94958 D1 -1.00363 -0.00015 0.01242 -0.00681 0.00590 -0.99772 D2 3.08571 -0.00019 0.02090 0.01484 0.03536 3.12106 D3 0.97778 -0.00011 0.01305 -0.00081 0.01072 0.98850 D4 2.16837 0.00027 0.02674 0.02694 0.05437 2.22274 D5 -0.02548 0.00022 0.03522 0.04858 0.08383 0.05834 D6 -2.13341 0.00030 0.02737 0.03293 0.05919 -2.07421 D7 0.06424 0.00077 -0.01905 0.00331 -0.01590 0.04833 D8 -3.09716 0.00015 -0.03125 -0.03997 -0.07093 3.11509 D9 -3.10879 0.00035 -0.03388 -0.03151 -0.06577 3.10862 D10 0.01300 -0.00028 -0.04607 -0.07479 -0.12080 -0.10781 D11 2.86166 0.00044 0.01503 0.05112 0.06590 2.92757 D12 -1.38853 0.00056 0.00819 0.04344 0.05167 -1.33686 D13 0.77231 0.00036 0.01133 0.03738 0.04883 0.82114 D14 -1.22283 0.00023 0.01111 0.03851 0.04961 -1.17322 D15 0.81016 0.00036 0.00426 0.03084 0.03538 0.84555 D16 2.97100 0.00015 0.00741 0.02478 0.03254 3.00354 D17 0.87149 0.00042 0.01156 0.03955 0.05142 0.92290 D18 2.90448 0.00054 0.00472 0.03188 0.03719 2.94167 D19 -1.21787 0.00034 0.00786 0.02582 0.03434 -1.18353 D20 -1.10717 -0.00002 0.01681 0.03786 0.05463 -1.05254 D21 3.01276 -0.00037 0.01969 0.03226 0.05193 3.06469 D22 0.90908 -0.00052 0.02095 0.04155 0.06086 0.96994 D23 0.93670 -0.00031 0.01497 0.02784 0.04249 0.97919 D24 -1.22655 -0.00066 0.01785 0.02224 0.03980 -1.18675 D25 2.95295 -0.00081 0.01911 0.03153 0.04872 3.00168 D26 3.04698 0.00011 0.00958 0.02058 0.03020 3.07717 D27 0.88373 -0.00024 0.01245 0.01498 0.02750 0.91123 D28 -1.21996 -0.00039 0.01371 0.02428 0.03643 -1.18353 D29 0.99535 -0.00039 0.01310 -0.00694 0.00571 1.00107 D30 -2.12712 0.00022 0.02488 0.03489 0.05902 -2.06810 D31 3.11719 0.00025 0.02132 0.01912 0.04107 -3.12493 D32 -0.00528 0.00087 0.03311 0.06095 0.09437 0.08909 D33 -1.00073 -0.00042 0.01418 -0.00650 0.00875 -0.99199 D34 2.15998 0.00019 0.02596 0.03533 0.06205 2.22203 D35 -1.12654 0.00056 0.01398 0.04309 0.05685 -1.06969 D36 3.00340 0.00087 0.01717 0.05471 0.07194 3.07533 D37 0.95831 0.00073 0.02008 0.05808 0.07806 1.03638 D38 3.01984 -0.00013 0.00639 0.01787 0.02404 3.04388 D39 0.86659 0.00017 0.00958 0.02949 0.03913 0.90572 D40 -1.17849 0.00003 0.01249 0.03286 0.04526 -1.13323 D41 0.92859 -0.00034 0.01129 0.02716 0.03800 0.96659 D42 -1.22466 -0.00003 0.01448 0.03877 0.05309 -1.17156 D43 3.01345 -0.00017 0.01739 0.04214 0.05922 3.07267 D44 2.92892 0.00111 0.01109 0.05400 0.06526 2.99419 D45 0.78043 0.00040 0.01159 0.03478 0.04657 0.82700 D46 -1.24678 0.00101 0.00537 0.03999 0.04640 -1.20038 D47 0.93702 0.00089 0.00993 0.04481 0.05536 0.99237 D48 -1.21148 0.00018 0.01043 0.02559 0.03667 -1.17482 D49 3.04450 0.00079 0.00421 0.03081 0.03650 3.08100 D50 -1.16581 0.00060 0.00879 0.04060 0.04971 -1.11610 D51 2.96888 -0.00011 0.00929 0.02138 0.03102 2.99990 D52 0.94168 0.00051 0.00306 0.02659 0.03085 0.97252 D53 0.24440 -0.00042 -0.02154 -0.05401 -0.07565 0.16875 D54 2.39632 -0.00062 -0.02714 -0.07064 -0.09811 2.29821 D55 -1.80906 -0.00058 -0.02775 -0.07117 -0.09899 -1.90805 D56 -1.81658 -0.00075 -0.02522 -0.07159 -0.09660 -1.91318 D57 0.33534 -0.00095 -0.03082 -0.08822 -0.11906 0.21628 D58 2.41314 -0.00091 -0.03142 -0.08875 -0.11994 2.29321 D59 2.40404 -0.00076 -0.02411 -0.07127 -0.09536 2.30868 D60 -1.72722 -0.00096 -0.02971 -0.08790 -0.11782 -1.84504 D61 0.35058 -0.00091 -0.03032 -0.08843 -0.11869 0.23189 D62 0.23013 -0.00042 -0.02309 -0.05073 -0.07396 0.15617 D63 2.40051 -0.00072 -0.02739 -0.06028 -0.08837 2.31214 D64 -1.89053 -0.00017 -0.02732 -0.05228 -0.08036 -1.97090 D65 -1.84933 -0.00118 -0.02623 -0.07771 -0.10320 -1.95253 D66 0.32105 -0.00147 -0.03052 -0.08726 -0.11761 0.20344 D67 2.31320 -0.00092 -0.03045 -0.07926 -0.10960 2.20360 D68 2.37096 -0.00093 -0.02523 -0.07089 -0.09495 2.27601 D69 -1.74185 -0.00122 -0.02953 -0.08044 -0.10936 -1.85121 D70 0.25030 -0.00067 -0.02946 -0.07244 -0.10136 0.14894 D71 1.87693 -0.00052 0.04238 -0.01379 0.02848 1.90542 D72 -1.35044 0.00274 0.02363 0.25044 0.27306 -1.07737 D73 -2.31337 -0.00058 0.03690 -0.01894 0.01909 -2.29428 D74 0.74245 0.00269 0.01814 0.24529 0.26367 1.00612 D75 -0.19269 -0.00068 0.03318 -0.02025 0.01387 -0.17882 D76 2.86312 0.00258 0.01442 0.24398 0.25845 3.12157 D77 -2.31912 0.00197 0.01833 0.14752 0.16703 -2.15208 D78 0.92120 -0.00147 0.04227 -0.10074 -0.05753 0.86367 D79 -0.23745 0.00154 0.01773 0.14200 0.15994 -0.07751 D80 3.00287 -0.00189 0.04167 -0.10626 -0.06462 2.93824 D81 1.80998 0.00229 0.01961 0.16156 0.18110 1.99108 D82 -1.23289 -0.00115 0.04355 -0.08670 -0.04346 -1.27635 D83 0.12561 -0.00210 0.00275 -0.16434 -0.16136 -0.03575 D84 -3.10592 0.00104 -0.01905 0.06210 0.04293 -3.06300 D85 0.04599 0.00186 -0.02333 0.11644 0.09227 0.13826 D86 -3.01744 -0.00114 -0.00624 -0.12458 -0.13022 3.13552 Item Value Threshold Converged? Maximum Force 0.007972 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.577437 0.001800 NO RMS Displacement 0.077970 0.001200 NO Predicted change in Energy=-5.128265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045004 -1.272315 0.975575 2 6 0 0.859577 -1.407775 -0.518249 3 6 0 -1.251623 -0.622249 0.776358 4 6 0 -0.032296 -0.836216 1.632898 5 1 0 2.010559 -1.447395 1.441627 6 1 0 -0.074879 -0.706400 2.711369 7 6 0 -0.336621 -2.367566 -0.805952 8 1 0 -0.595274 -2.281089 -1.870629 9 1 0 -0.029835 -3.406827 -0.647828 10 6 0 -1.554041 -1.984304 0.080502 11 1 0 -2.475961 -1.919058 -0.511452 12 1 0 -1.727556 -2.737739 0.857632 13 1 0 -2.112622 -0.249437 1.339124 14 1 0 1.765200 -1.746829 -1.027892 15 6 0 -0.912406 0.385055 -0.379460 16 1 0 -1.764169 0.403440 -1.068899 17 6 0 0.411924 -0.015010 -1.052113 18 1 0 0.332869 -0.018900 -2.148873 19 6 0 1.369763 1.118065 -0.692629 20 6 0 -0.670741 1.797750 0.117796 21 8 0 0.678744 2.104169 -0.001888 22 8 0 -1.423680 2.531862 0.690224 23 8 0 2.558908 1.169842 -0.824891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511370 0.000000 3 C 2.395155 2.598119 0.000000 4 C 1.335227 2.397822 1.505391 0.000000 5 H 1.086349 2.273200 3.430055 2.140883 0.000000 6 H 2.141817 3.434467 2.266291 1.087090 2.551543 7 C 2.506452 1.560405 2.527264 2.895796 3.377511 8 H 3.436425 2.169839 3.192034 3.831358 4.296097 9 H 2.889092 2.191815 3.357818 3.436533 3.516873 10 C 2.839563 2.552732 1.559124 2.458404 3.853220 11 H 3.876431 3.374503 2.199812 3.426702 4.915877 12 H 3.138227 3.217936 2.169888 2.662843 3.997442 13 H 3.339019 3.691280 1.094081 2.181368 4.294907 14 H 2.181221 1.093091 3.690694 3.337666 2.499677 15 C 2.900766 2.524564 1.570237 2.513101 3.901019 16 H 3.857392 3.235391 2.172490 3.440325 4.896621 17 C 2.468424 1.557305 2.545473 2.842708 3.290303 18 H 3.440982 2.205750 3.381068 3.886276 4.212711 19 C 2.932965 2.582744 3.472504 3.345603 3.398125 20 C 3.620064 3.608576 2.574398 3.104984 4.412807 21 O 3.534151 3.554304 3.430064 3.438599 4.058457 22 O 4.543962 4.711095 3.159975 3.764111 5.309717 23 O 3.390828 3.102558 4.505079 4.096259 3.505385 6 7 8 9 10 6 H 0.000000 7 C 3.898657 0.000000 8 H 4.872901 1.099053 0.000000 9 H 4.310283 1.095072 1.755634 0.000000 10 C 3.277564 1.553963 2.194135 2.208447 0.000000 11 H 4.197894 2.205599 2.348492 2.866285 1.097544 12 H 3.208430 2.199827 2.988980 2.365659 1.096222 13 H 2.498853 3.498858 4.090535 4.272598 2.214929 14 H 4.295400 2.202777 2.562709 2.474306 3.507463 15 C 3.383186 2.844353 3.071235 3.902476 2.497423 16 H 4.286708 3.128179 3.035750 4.207534 2.658307 17 C 3.857303 2.481015 2.611423 3.444273 3.004323 18 H 4.925532 2.787094 2.460969 3.723271 3.520421 19 C 4.123453 3.882553 4.099183 4.736616 4.332558 20 C 3.654100 4.279581 4.538332 5.299487 3.884012 21 O 3.978569 4.655524 4.934146 5.593782 4.659156 22 O 4.048535 5.236854 5.514411 6.245095 4.559004 23 O 4.791895 4.571401 4.790758 5.261069 5.261628 11 12 13 14 15 11 H 0.000000 12 H 1.762027 0.000000 13 H 2.518787 2.563545 0.000000 14 H 4.275959 4.091021 4.783561 0.000000 15 C 2.787663 3.456401 2.190121 3.483528 0.000000 16 H 2.492266 3.685087 2.519175 4.133012 1.095977 17 C 3.501085 3.954460 3.485154 2.197986 1.538299 18 H 3.765804 4.547144 4.266111 2.508767 2.201071 19 C 4.903727 5.183042 4.257357 2.911424 2.417369 20 C 4.179646 4.715388 2.785972 4.450894 1.517028 21 O 5.137915 5.474772 3.889665 4.130770 2.372692 22 O 4.728849 5.281010 2.937914 5.606076 2.452429 23 O 5.915189 6.039359 5.340460 3.029547 3.586687 16 17 18 19 20 16 H 0.000000 17 C 2.216024 0.000000 18 H 2.396306 1.099613 0.000000 19 C 3.236325 1.526612 2.118604 0.000000 20 C 2.132588 2.413908 3.073311 2.298351 0.000000 21 O 3.162090 2.380143 3.039176 1.388175 1.389002 22 O 2.782198 3.590507 4.201467 3.422635 1.197293 23 O 4.397262 2.462731 2.849787 1.197598 3.422508 21 22 23 21 O 0.000000 22 O 2.254357 0.000000 23 O 2.255065 4.473442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033484 0.879272 1.342488 2 6 0 1.146054 1.273730 -0.112150 3 6 0 0.968864 -1.283014 0.314329 4 6 0 0.908813 -0.432977 1.555309 5 1 0 0.982196 1.628814 2.127160 6 1 0 0.840583 -0.884846 2.541678 7 6 0 2.360498 0.535017 -0.755802 8 1 0 2.295224 0.656614 -1.846156 9 1 0 3.296221 1.013935 -0.448809 10 6 0 2.331824 -0.971471 -0.375704 11 1 0 2.473027 -1.609876 -1.257239 12 1 0 3.137670 -1.215521 0.326262 13 1 0 0.847362 -2.351045 0.518195 14 1 0 1.226067 2.354843 -0.252293 15 6 0 -0.140323 -0.818720 -0.695512 16 1 0 0.024489 -1.347754 -1.641094 17 6 0 -0.112798 0.712784 -0.837292 18 1 0 -0.136841 1.030140 -1.889839 19 6 0 -1.432311 1.168116 -0.219149 20 6 0 -1.545725 -1.127431 -0.214974 21 8 0 -2.183977 0.055816 0.134148 22 8 0 -2.043291 -2.191162 0.018297 23 8 0 -1.784767 2.274454 0.074165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852228 0.8961615 0.6661954 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.0062525272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999125 -0.032313 0.006845 -0.025646 Ang= -4.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754743350 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005694045 0.001274832 -0.001631065 2 6 -0.000209613 0.000603557 -0.001122761 3 6 -0.002551657 0.000694141 -0.003630792 4 6 -0.002369841 -0.000838268 0.005416940 5 1 -0.000797113 -0.002334553 0.000285638 6 1 0.000979766 0.002130631 -0.000641062 7 6 0.000590033 -0.000889971 -0.003162166 8 1 0.000053462 -0.000881414 0.001028793 9 1 -0.000305644 0.000786408 0.001824593 10 6 -0.000045010 0.000748469 0.001180361 11 1 0.001050409 0.000707795 -0.000420909 12 1 0.000378427 0.000653169 -0.001036659 13 1 0.000645153 -0.000889144 -0.000343803 14 1 -0.000163538 0.001365321 0.000136124 15 6 -0.004408494 0.002050843 -0.005307666 16 1 0.000808579 0.000153417 -0.000250342 17 6 -0.000440767 0.003711614 -0.007134256 18 1 -0.001058668 -0.003536443 0.001263263 19 6 0.002069796 -0.009298637 0.015723672 20 6 0.004837909 -0.007786771 0.017124346 21 8 -0.000698157 0.006575514 -0.008440466 22 8 -0.003316439 0.003137289 -0.004705656 23 8 -0.000742637 0.001862201 -0.006156126 ------------------------------------------------------------------- Cartesian Forces: Max 0.017124346 RMS 0.004134868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004201416 RMS 0.001240142 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.72D-04 DEPred=-5.13D-03 R= 1.50D-01 Trust test= 1.50D-01 RLast= 8.35D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00550 0.00673 0.00735 0.00850 Eigenvalues --- 0.01343 0.01842 0.02135 0.02772 0.03173 Eigenvalues --- 0.03641 0.03981 0.04332 0.04429 0.04737 Eigenvalues --- 0.04897 0.04968 0.04984 0.05116 0.05561 Eigenvalues --- 0.05793 0.06483 0.07346 0.07590 0.08019 Eigenvalues --- 0.08128 0.08213 0.08898 0.09504 0.10588 Eigenvalues --- 0.12254 0.15804 0.15957 0.16517 0.18542 Eigenvalues --- 0.21374 0.23114 0.24102 0.24636 0.24921 Eigenvalues --- 0.25239 0.25775 0.26256 0.28284 0.28580 Eigenvalues --- 0.29518 0.30668 0.30949 0.32815 0.36637 Eigenvalues --- 0.37176 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37238 0.37437 Eigenvalues --- 0.47397 0.75324 0.80268 RFO step: Lambda=-2.27687518D-03 EMin= 3.88579628D-03 Quartic linear search produced a step of -0.43096. Iteration 1 RMS(Cart)= 0.02526683 RMS(Int)= 0.00075419 Iteration 2 RMS(Cart)= 0.00074099 RMS(Int)= 0.00028843 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00028843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85608 0.00095 0.00301 -0.00160 0.00164 2.85772 R2 2.52321 0.00398 0.00212 0.00620 0.00863 2.53184 R3 2.05290 -0.00021 -0.00140 0.00133 -0.00007 2.05284 R4 2.94874 -0.00008 -0.00376 0.00121 -0.00262 2.94612 R5 2.06564 -0.00062 -0.00164 0.00035 -0.00130 2.06435 R6 2.94288 -0.00165 -0.00223 -0.00066 -0.00284 2.94004 R7 2.84478 0.00297 0.00419 0.00820 0.01243 2.85720 R8 2.94632 -0.00122 0.00110 -0.00225 -0.00126 2.94506 R9 2.06751 -0.00099 -0.00143 -0.00072 -0.00215 2.06537 R10 2.96732 -0.00202 -0.00568 -0.00336 -0.00915 2.95817 R11 2.05430 -0.00042 -0.00147 0.00080 -0.00067 2.05363 R12 2.07691 -0.00108 -0.00240 -0.00001 -0.00241 2.07450 R13 2.06939 -0.00057 -0.00202 0.00082 -0.00120 2.06819 R14 2.93656 0.00025 -0.00093 -0.00068 -0.00186 2.93471 R15 2.07406 -0.00061 -0.00236 0.00117 -0.00119 2.07287 R16 2.07156 -0.00124 -0.00219 -0.00075 -0.00294 2.06862 R17 2.07110 -0.00047 -0.00253 0.00078 -0.00176 2.06934 R18 2.90696 0.00014 0.00096 0.00109 0.00256 2.90952 R19 2.86677 0.00072 -0.00006 0.00170 0.00131 2.86808 R20 2.07797 -0.00117 -0.00164 -0.00200 -0.00364 2.07433 R21 2.88488 -0.00119 0.00039 -0.00726 -0.00628 2.87860 R22 2.62327 0.00215 0.00548 -0.00330 0.00199 2.62526 R23 2.26313 0.00002 0.00288 -0.00670 -0.00382 2.25931 R24 2.62483 0.00194 0.00423 -0.00198 0.00153 2.62636 R25 2.26256 0.00176 0.00374 -0.00532 -0.00158 2.26098 A1 2.00079 -0.00053 -0.00174 -0.00215 -0.00394 1.99685 A2 2.11604 0.00030 0.00048 0.00234 0.00267 2.11871 A3 2.16344 0.00027 0.00234 0.00135 0.00354 2.16698 A4 1.90860 0.00071 0.00851 -0.00909 -0.00071 1.90790 A5 1.96815 -0.00065 -0.00309 -0.00200 -0.00475 1.96340 A6 1.86914 -0.00014 -0.00804 0.00574 -0.00230 1.86685 A7 1.93732 0.00030 0.00650 -0.00184 0.00452 1.94183 A8 1.84059 -0.00072 -0.00168 0.00995 0.00863 1.84922 A9 1.93449 0.00049 -0.00273 -0.00183 -0.00480 1.92969 A10 1.86177 0.00017 -0.00813 0.01822 0.01006 1.87183 A11 1.97488 -0.00034 -0.00429 0.00116 -0.00266 1.97222 A12 1.91242 0.00000 0.01020 -0.02043 -0.01044 1.90197 A13 1.95477 0.00035 -0.00564 0.00338 -0.00236 1.95242 A14 1.84813 -0.00026 0.00062 0.00494 0.00594 1.85407 A15 1.90713 0.00008 0.00724 -0.00718 -0.00015 1.90698 A16 2.00405 -0.00093 -0.00228 -0.00002 -0.00234 2.00171 A17 2.16397 0.00016 0.00239 -0.00267 -0.00015 2.16382 A18 2.11270 0.00082 0.00087 0.00299 0.00400 2.11671 A19 1.88665 0.00053 -0.00335 0.01095 0.00759 1.89424 A20 1.92022 0.00003 0.01113 -0.01175 -0.00075 1.91947 A21 1.92164 -0.00031 -0.00682 0.00212 -0.00449 1.91716 A22 1.85510 0.00026 0.00168 0.00404 0.00574 1.86084 A23 1.92711 -0.00048 -0.00114 0.00185 0.00086 1.92797 A24 1.95107 0.00000 -0.00129 -0.00662 -0.00817 1.94290 A25 1.89452 0.00103 0.00189 0.00598 0.00816 1.90268 A26 1.93020 -0.00031 0.00617 -0.00793 -0.00182 1.92838 A27 1.89097 -0.00024 -0.00663 0.00629 -0.00038 1.89059 A28 1.94450 -0.00067 0.00096 -0.00691 -0.00588 1.93862 A29 1.93788 -0.00034 -0.00533 0.00093 -0.00455 1.93332 A30 1.86529 0.00051 0.00260 0.00178 0.00437 1.86966 A31 1.88169 0.00076 -0.00468 0.01382 0.00922 1.89091 A32 1.91879 -0.00014 -0.01036 0.00229 -0.00783 1.91096 A33 1.97199 -0.00154 0.01254 -0.02240 -0.01013 1.96186 A34 1.98053 -0.00094 0.00100 0.00110 0.00234 1.98287 A35 1.89060 0.00085 0.00284 0.00027 0.00320 1.89380 A36 1.82179 0.00093 -0.00064 0.00355 0.00261 1.82441 A37 1.90727 0.00124 0.00580 0.00415 0.01005 1.91732 A38 1.93845 -0.00065 0.00547 -0.01672 -0.01123 1.92722 A39 1.98528 -0.00165 -0.00305 -0.01229 -0.01578 1.96950 A40 1.95537 -0.00064 -0.00712 0.01144 0.00434 1.95971 A41 1.81745 -0.00019 -0.00372 0.00061 -0.00269 1.81476 A42 1.85730 0.00187 0.00153 0.01441 0.01582 1.87312 A43 1.90931 0.00098 -0.00224 0.00816 0.00757 1.91687 A44 2.25117 -0.00108 0.00072 -0.00572 -0.00404 2.24713 A45 2.11591 0.00069 0.00264 -0.00037 0.00323 2.11914 A46 1.90917 -0.00033 -0.00009 0.00689 0.00637 1.91555 A47 2.24915 0.00008 0.00083 -0.00103 0.00068 2.24983 A48 2.11403 0.00105 0.00256 0.00030 0.00374 2.11778 A49 1.94958 -0.00095 -0.00239 -0.00208 -0.00558 1.94401 D1 -0.99772 0.00013 -0.00254 -0.01029 -0.01291 -1.01063 D2 3.12106 -0.00033 -0.01524 0.00027 -0.01487 3.10619 D3 0.98850 -0.00044 -0.00462 -0.00015 -0.00437 0.98413 D4 2.22274 -0.00053 -0.02343 -0.03109 -0.05473 2.16802 D5 0.05834 -0.00099 -0.03613 -0.02053 -0.05669 0.00165 D6 -2.07421 -0.00110 -0.02551 -0.02095 -0.04619 -2.12040 D7 0.04833 -0.00017 0.00685 -0.00342 0.00343 0.05177 D8 3.11509 0.00047 0.03057 0.00145 0.03185 -3.13624 D9 3.10862 0.00051 0.02835 0.01807 0.04652 -3.12805 D10 -0.10781 0.00115 0.05206 0.02293 0.07493 -0.03287 D11 2.92757 0.00034 -0.02840 0.06462 0.03626 2.96383 D12 -1.33686 0.00096 -0.02227 0.06927 0.04702 -1.28984 D13 0.82114 0.00077 -0.02104 0.05432 0.03321 0.85434 D14 -1.17322 0.00022 -0.02138 0.05427 0.03283 -1.14038 D15 0.84555 0.00085 -0.01525 0.05892 0.04359 0.88914 D16 3.00354 0.00066 -0.01402 0.04397 0.02978 3.03332 D17 0.92290 0.00054 -0.02216 0.05709 0.03480 0.95770 D18 2.94167 0.00116 -0.01603 0.06174 0.04555 2.98722 D19 -1.18353 0.00097 -0.01480 0.04679 0.03174 -1.15178 D20 -1.05254 -0.00042 -0.02354 0.03482 0.01135 -1.04120 D21 3.06469 -0.00002 -0.02238 0.02880 0.00651 3.07121 D22 0.96994 -0.00082 -0.02623 0.03092 0.00503 0.97497 D23 0.97919 -0.00001 -0.01831 0.03186 0.01363 0.99282 D24 -1.18675 0.00038 -0.01715 0.02584 0.00879 -1.17796 D25 3.00168 -0.00042 -0.02100 0.02796 0.00731 3.00899 D26 3.07717 0.00018 -0.01301 0.03465 0.02163 3.09880 D27 0.91123 0.00057 -0.01185 0.02863 0.01679 0.92802 D28 -1.18353 -0.00023 -0.01570 0.03074 0.01531 -1.16822 D29 1.00107 -0.00042 -0.00246 -0.01090 -0.01325 0.98781 D30 -2.06810 -0.00101 -0.02543 -0.01535 -0.04064 -2.10874 D31 -3.12493 -0.00008 -0.01770 0.00709 -0.01077 -3.13570 D32 0.08909 -0.00067 -0.04067 0.00264 -0.03816 0.05093 D33 -0.99199 -0.00021 -0.00377 -0.01626 -0.02029 -1.01228 D34 2.22203 -0.00080 -0.02674 -0.02070 -0.04768 2.17435 D35 -1.06969 -0.00011 -0.02450 0.05349 0.02916 -1.04054 D36 3.07533 0.00024 -0.03100 0.06320 0.03225 3.10759 D37 1.03638 -0.00006 -0.03364 0.06181 0.02822 1.06460 D38 3.04388 -0.00003 -0.01036 0.03725 0.02701 3.07089 D39 0.90572 0.00033 -0.01686 0.04696 0.03011 0.93583 D40 -1.13323 0.00002 -0.01950 0.04556 0.02607 -1.10716 D41 0.96659 -0.00015 -0.01638 0.04102 0.02482 0.99141 D42 -1.17156 0.00020 -0.02288 0.05073 0.02791 -1.14365 D43 3.07267 -0.00010 -0.02552 0.04933 0.02388 3.09654 D44 2.99419 0.00018 -0.02813 0.06229 0.03405 3.02824 D45 0.82700 0.00093 -0.02007 0.05040 0.03011 0.85711 D46 -1.20038 0.00081 -0.02000 0.05820 0.03798 -1.16240 D47 0.99237 0.00011 -0.02386 0.04825 0.02427 1.01665 D48 -1.17482 0.00086 -0.01580 0.03636 0.02033 -1.15448 D49 3.08100 0.00074 -0.01573 0.04416 0.02820 3.10920 D50 -1.11610 -0.00019 -0.02142 0.04526 0.02373 -1.09237 D51 2.99990 0.00056 -0.01337 0.03337 0.01979 3.01969 D52 0.97252 0.00043 -0.01329 0.04117 0.02766 1.00018 D53 0.16875 -0.00001 0.03260 -0.06911 -0.03651 0.13224 D54 2.29821 -0.00014 0.04228 -0.07944 -0.03709 2.26112 D55 -1.90805 -0.00016 0.04266 -0.08112 -0.03841 -1.94646 D56 -1.91318 -0.00018 0.04163 -0.08516 -0.04361 -1.95679 D57 0.21628 -0.00031 0.05131 -0.09550 -0.04419 0.17209 D58 2.29321 -0.00033 0.05169 -0.09717 -0.04551 2.24770 D59 2.30868 -0.00019 0.04109 -0.08721 -0.04615 2.26253 D60 -1.84504 -0.00032 0.05078 -0.09754 -0.04673 -1.89177 D61 0.23189 -0.00034 0.05115 -0.09922 -0.04805 0.18383 D62 0.15617 -0.00038 0.03187 -0.05871 -0.02687 0.12930 D63 2.31214 -0.00077 0.03808 -0.06927 -0.03101 2.28113 D64 -1.97090 0.00102 0.03463 -0.04672 -0.01189 -1.98278 D65 -1.95253 -0.00062 0.04447 -0.07889 -0.03464 -1.98717 D66 0.20344 -0.00101 0.05068 -0.08944 -0.03878 0.16466 D67 2.20360 0.00078 0.04723 -0.06690 -0.01966 2.18394 D68 2.27601 -0.00174 0.04092 -0.08200 -0.04139 2.23462 D69 -1.85121 -0.00213 0.04713 -0.09255 -0.04553 -1.89673 D70 0.14894 -0.00034 0.04368 -0.07001 -0.02640 0.12254 D71 1.90542 0.00221 -0.01228 0.08107 0.06898 1.97439 D72 -1.07737 -0.00367 -0.11768 0.03611 -0.08137 -1.15874 D73 -2.29428 0.00278 -0.00823 0.08467 0.07636 -2.21792 D74 1.00612 -0.00310 -0.11363 0.03971 -0.07399 0.93213 D75 -0.17882 0.00261 -0.00598 0.08801 0.08214 -0.09668 D76 3.12157 -0.00326 -0.11138 0.04305 -0.06821 3.05337 D77 -2.15208 -0.00246 -0.07198 0.03287 -0.03952 -2.19160 D78 0.86367 0.00309 0.02479 0.05213 0.07660 0.94027 D79 -0.07751 -0.00194 -0.06893 0.03179 -0.03734 -0.11485 D80 2.93824 0.00360 0.02785 0.05105 0.07878 3.01702 D81 1.99108 -0.00192 -0.07805 0.05149 -0.02653 1.96455 D82 -1.27635 0.00362 0.01873 0.07075 0.08958 -1.18677 D83 -0.03575 0.00385 0.06954 0.02453 0.09414 0.05839 D84 -3.06300 -0.00104 -0.01850 0.00755 -0.01132 -3.07431 D85 0.13826 -0.00420 -0.03977 -0.07244 -0.11201 0.02625 D86 3.13552 0.00105 0.05612 -0.03178 0.02462 -3.12305 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.119069 0.001800 NO RMS Displacement 0.025214 0.001200 NO Predicted change in Energy=-2.485326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046952 -1.267066 0.976264 2 6 0 0.857937 -1.404263 -0.517829 3 6 0 -1.260422 -0.629280 0.769781 4 6 0 -0.036413 -0.832367 1.633840 5 1 0 2.003520 -1.475288 1.447115 6 1 0 -0.071636 -0.673673 2.708348 7 6 0 -0.322852 -2.382193 -0.800558 8 1 0 -0.568518 -2.332799 -1.869353 9 1 0 -0.012220 -3.411901 -0.598055 10 6 0 -1.553970 -1.984519 0.058483 11 1 0 -2.457154 -1.906271 -0.559057 12 1 0 -1.752431 -2.739855 0.825540 13 1 0 -2.125419 -0.269182 1.332488 14 1 0 1.769420 -1.726289 -1.026598 15 6 0 -0.919012 0.394870 -0.363806 16 1 0 -1.771014 0.446298 -1.049791 17 6 0 0.398614 -0.015075 -1.046695 18 1 0 0.312905 -0.031033 -2.140915 19 6 0 1.365146 1.104971 -0.683756 20 6 0 -0.650700 1.787592 0.176391 21 8 0 0.683719 2.120202 -0.024275 22 8 0 -1.406740 2.544099 0.712683 23 8 0 2.541134 1.174096 -0.887900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512238 0.000000 3 C 2.402786 2.597303 0.000000 4 C 1.339794 2.399292 1.511966 0.000000 5 H 1.086314 2.275612 3.439161 2.146984 0.000000 6 H 2.145570 3.435998 2.274472 1.086735 2.557258 7 C 2.505388 1.559021 2.533320 2.900052 3.359541 8 H 3.441376 2.173377 3.216479 3.847959 4.283650 9 H 2.863677 2.189570 3.342448 3.411148 3.463581 10 C 2.849887 2.546787 1.558457 2.472283 3.852707 11 H 3.878731 3.353138 2.197427 3.438321 4.909998 12 H 3.166761 3.225285 2.167881 2.690089 4.011565 13 H 3.344639 3.689511 1.092946 2.184477 4.303019 14 H 2.178142 1.092405 3.689220 3.337372 2.497411 15 C 2.902212 2.533406 1.565395 2.505131 3.913837 16 H 3.870588 3.258672 2.174492 3.441759 4.916721 17 C 2.465803 1.555802 2.535593 2.835926 3.305607 18 H 3.432697 2.194819 3.362352 3.874653 4.221139 19 C 2.912639 2.565355 3.466122 3.329999 3.406739 20 C 3.585073 3.598036 2.562253 3.060341 4.393860 21 O 3.550577 3.563117 3.459748 3.462022 4.102976 22 O 4.540381 4.715133 3.177263 3.758570 5.322099 23 O 3.415692 3.101296 4.522377 4.126597 3.572192 6 7 8 9 10 6 H 0.000000 7 C 3.910828 0.000000 8 H 4.894378 1.097777 0.000000 9 H 4.293451 1.094439 1.757875 0.000000 10 C 3.307176 1.552981 2.192936 2.201239 0.000000 11 H 4.229176 2.200016 2.337894 2.871610 1.096914 12 H 3.261770 2.194496 2.971496 2.346615 1.094667 13 H 2.504921 3.501992 4.115124 4.250798 2.211791 14 H 4.295033 2.204292 2.558132 2.489814 3.505567 15 C 3.361243 2.873715 3.135235 3.920286 2.498598 16 H 4.273854 3.187421 3.137046 4.264167 2.680345 17 C 3.841254 2.486834 2.642717 3.450868 2.985416 18 H 4.906752 2.780054 2.479673 3.730468 3.484062 19 C 4.090756 3.875989 4.118611 4.722987 4.314754 20 C 3.578260 4.295232 4.601026 5.295483 3.880543 21 O 3.980393 4.678393 4.980123 5.605151 4.675771 22 O 4.014876 5.266219 5.581546 6.255929 4.577994 23 O 4.813919 4.566972 4.788684 5.256899 5.257600 11 12 13 14 15 11 H 0.000000 12 H 1.763124 0.000000 13 H 2.523500 2.549576 0.000000 14 H 4.256161 4.106235 4.781027 0.000000 15 C 2.774753 3.454798 2.184902 3.488019 0.000000 16 H 2.499237 3.697131 2.512523 4.153955 1.095047 17 C 3.459743 3.944196 3.477905 2.192662 1.539652 18 H 3.700273 4.516989 4.250491 2.497405 2.203890 19 C 4.867556 5.174934 4.258824 2.880453 2.413294 20 C 4.177174 4.704570 2.782387 4.433004 1.517721 21 O 5.134545 5.502469 3.929532 4.120545 2.379243 22 O 4.746207 5.296452 2.969042 5.599045 2.452732 23 O 5.880448 6.057193 5.365621 3.004499 3.585314 16 17 18 19 20 16 H 0.000000 17 C 2.218143 0.000000 18 H 2.400233 1.097688 0.000000 19 C 3.225419 1.523290 2.126271 0.000000 20 C 2.134876 2.417975 3.099329 2.295530 0.000000 21 O 3.143144 2.384541 3.040638 1.389227 1.389809 22 O 2.764015 3.592225 4.210880 3.421181 1.196457 23 O 4.376130 2.455552 2.826196 1.195575 3.420072 21 22 23 21 O 0.000000 22 O 2.256726 0.000000 23 O 2.256314 4.474872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032362 0.850454 1.360621 2 6 0 1.150788 1.267010 -0.088282 3 6 0 0.972090 -1.297149 0.284728 4 6 0 0.903781 -0.469863 1.548441 5 1 0 1.018612 1.584622 2.161176 6 1 0 0.802448 -0.937496 2.524168 7 6 0 2.376100 0.549948 -0.732471 8 1 0 2.344999 0.713079 -1.817614 9 1 0 3.305537 1.003433 -0.374290 10 6 0 2.327818 -0.968429 -0.410061 11 1 0 2.448398 -1.568915 -1.320060 12 1 0 3.139338 -1.246939 0.269764 13 1 0 0.858349 -2.368436 0.468952 14 1 0 1.218448 2.350792 -0.207391 15 6 0 -0.149784 -0.820056 -0.697232 16 1 0 -0.018564 -1.342812 -1.650456 17 6 0 -0.103662 0.713707 -0.823626 18 1 0 -0.111728 1.045550 -1.869921 19 6 0 -1.410815 1.174466 -0.191594 20 6 0 -1.542593 -1.117199 -0.172576 21 8 0 -2.200202 0.073051 0.114519 22 8 0 -2.068095 -2.177178 0.005756 23 8 0 -1.774496 2.287850 0.048223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873665 0.8939092 0.6640625 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.7645640035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005020 0.000683 0.002770 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757352785 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241759 0.000509431 0.000608804 2 6 -0.000587480 -0.000612922 0.000176695 3 6 -0.000157704 0.000202007 -0.002205023 4 6 -0.000164908 -0.001833477 0.001266141 5 1 -0.000372935 -0.000265851 0.000101057 6 1 0.000205865 0.000519242 -0.000307577 7 6 0.000969119 -0.000158239 -0.001701372 8 1 0.000328979 -0.000660355 0.000257651 9 1 0.000203320 0.000454947 0.000965003 10 6 0.000274319 0.000935196 0.001733590 11 1 0.000287322 0.000800648 0.000160008 12 1 -0.000332038 0.000006111 -0.000436036 13 1 0.000057355 -0.000745459 0.000295670 14 1 -0.000004623 0.000886277 -0.000429424 15 6 -0.000859555 -0.001269344 0.000685229 16 1 0.000423941 0.001028675 -0.000278446 17 6 -0.000674020 0.001602600 -0.001799976 18 1 -0.000295784 -0.001178873 0.000487006 19 6 -0.001500996 -0.001398446 0.001973160 20 6 0.001466749 -0.000099364 -0.000900467 21 8 -0.000231229 0.000216513 -0.000424307 22 8 -0.001967220 0.000803460 0.001540520 23 8 0.003173281 0.000257224 -0.001767906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173281 RMS 0.000991805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437670 RMS 0.000483498 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.61D-03 DEPred=-2.49D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2017D+00 Trust test= 1.05D+00 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00516 0.00662 0.00729 0.00845 Eigenvalues --- 0.01298 0.01864 0.02121 0.02852 0.03133 Eigenvalues --- 0.03635 0.03928 0.04341 0.04440 0.04709 Eigenvalues --- 0.04921 0.04991 0.05012 0.05107 0.05600 Eigenvalues --- 0.05742 0.06530 0.07350 0.07654 0.07964 Eigenvalues --- 0.08173 0.08338 0.08871 0.09554 0.10558 Eigenvalues --- 0.12225 0.15902 0.15993 0.16476 0.18553 Eigenvalues --- 0.21414 0.22820 0.24149 0.24704 0.25066 Eigenvalues --- 0.25402 0.25930 0.26253 0.28261 0.28597 Eigenvalues --- 0.29522 0.30739 0.30954 0.32747 0.36637 Eigenvalues --- 0.37175 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37238 0.37436 Eigenvalues --- 0.47503 0.75584 0.80332 RFO step: Lambda=-9.63946783D-04 EMin= 3.61563527D-03 Quartic linear search produced a step of 0.14816. Iteration 1 RMS(Cart)= 0.04455862 RMS(Int)= 0.00108131 Iteration 2 RMS(Cart)= 0.00133011 RMS(Int)= 0.00020732 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00020732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00072 0.00024 0.00330 0.00355 2.86127 R2 2.53184 -0.00047 0.00128 -0.00026 0.00113 2.53297 R3 2.05284 -0.00023 -0.00001 -0.00144 -0.00145 2.05139 R4 2.94612 -0.00093 -0.00039 -0.00605 -0.00639 2.93973 R5 2.06435 -0.00007 -0.00019 -0.00147 -0.00166 2.06268 R6 2.94004 0.00015 -0.00042 0.00164 0.00117 2.94121 R7 2.85720 0.00032 0.00184 0.00084 0.00277 2.85997 R8 2.94506 -0.00164 -0.00019 -0.00601 -0.00617 2.93888 R9 2.06537 -0.00014 -0.00032 -0.00191 -0.00223 2.06314 R10 2.95817 0.00001 -0.00136 -0.00461 -0.00606 2.95211 R11 2.05363 -0.00023 -0.00010 -0.00152 -0.00162 2.05201 R12 2.07450 -0.00035 -0.00036 -0.00252 -0.00288 2.07162 R13 2.06819 -0.00019 -0.00018 -0.00180 -0.00197 2.06622 R14 2.93471 0.00069 -0.00028 0.00528 0.00511 2.93982 R15 2.07287 -0.00027 -0.00018 -0.00214 -0.00232 2.07055 R16 2.06862 -0.00025 -0.00044 -0.00196 -0.00240 2.06622 R17 2.06934 -0.00011 -0.00026 -0.00140 -0.00166 2.06768 R18 2.90952 0.00023 0.00038 -0.00275 -0.00289 2.90663 R19 2.86808 0.00043 0.00019 0.00326 0.00329 2.87137 R20 2.07433 -0.00045 -0.00054 -0.00323 -0.00376 2.07057 R21 2.87860 0.00005 -0.00093 -0.00086 -0.00177 2.87683 R22 2.62526 0.00094 0.00029 0.00545 0.00604 2.63130 R23 2.25931 0.00344 -0.00057 0.00849 0.00793 2.26724 R24 2.62636 0.00075 0.00023 0.00589 0.00631 2.63267 R25 2.26098 0.00244 -0.00023 0.00693 0.00670 2.26767 A1 1.99685 0.00014 -0.00058 0.00059 -0.00027 1.99658 A2 2.11871 0.00012 0.00040 0.00228 0.00254 2.12125 A3 2.16698 -0.00025 0.00052 -0.00203 -0.00165 2.16533 A4 1.90790 -0.00032 -0.00010 -0.00724 -0.00749 1.90041 A5 1.96340 0.00022 -0.00070 0.00029 -0.00040 1.96301 A6 1.86685 0.00026 -0.00034 0.00884 0.00852 1.87537 A7 1.94183 0.00005 0.00067 0.00051 0.00134 1.94317 A8 1.84922 0.00014 0.00128 0.00516 0.00627 1.85549 A9 1.92969 -0.00035 -0.00071 -0.00702 -0.00764 1.92205 A10 1.87183 -0.00036 0.00149 0.00217 0.00364 1.87547 A11 1.97222 -0.00025 -0.00039 -0.00471 -0.00513 1.96709 A12 1.90197 0.00048 -0.00155 0.00049 -0.00109 1.90088 A13 1.95242 -0.00009 -0.00035 -0.00265 -0.00284 1.94957 A14 1.85407 0.00015 0.00088 0.00276 0.00340 1.85747 A15 1.90698 0.00011 -0.00002 0.00243 0.00253 1.90951 A16 2.00171 -0.00021 -0.00035 -0.00264 -0.00325 1.99846 A17 2.16382 0.00008 -0.00002 0.00080 0.00054 2.16436 A18 2.11671 0.00015 0.00059 0.00328 0.00363 2.12034 A19 1.89424 0.00007 0.00112 0.00417 0.00547 1.89970 A20 1.91947 0.00002 -0.00011 -0.00658 -0.00655 1.91291 A21 1.91716 -0.00040 -0.00066 -0.00323 -0.00449 1.91266 A22 1.86084 0.00003 0.00085 0.00333 0.00411 1.86495 A23 1.92797 0.00020 0.00013 0.00614 0.00645 1.93442 A24 1.94290 0.00009 -0.00121 -0.00348 -0.00459 1.93831 A25 1.90268 0.00038 0.00121 0.00429 0.00491 1.90760 A26 1.92838 -0.00042 -0.00027 -0.00787 -0.00794 1.92044 A27 1.89059 -0.00006 -0.00006 0.00257 0.00266 1.89325 A28 1.93862 0.00006 -0.00087 -0.00141 -0.00210 1.93652 A29 1.93332 -0.00006 -0.00067 0.00203 0.00149 1.93482 A30 1.86966 0.00009 0.00065 0.00032 0.00088 1.87054 A31 1.89091 0.00031 0.00137 0.00382 0.00525 1.89616 A32 1.91096 -0.00007 -0.00116 0.00263 0.00107 1.91203 A33 1.96186 -0.00003 -0.00150 -0.00086 -0.00194 1.95992 A34 1.98287 -0.00015 0.00035 -0.00339 -0.00291 1.97995 A35 1.89380 -0.00020 0.00047 -0.00350 -0.00303 1.89078 A36 1.82441 0.00012 0.00039 0.00099 0.00116 1.82557 A37 1.91732 -0.00010 0.00149 0.00006 0.00111 1.91843 A38 1.92722 -0.00005 -0.00166 -0.00588 -0.00745 1.91978 A39 1.96950 -0.00049 -0.00234 -0.00810 -0.01004 1.95946 A40 1.95971 0.00006 0.00064 0.00169 0.00245 1.96216 A41 1.81476 0.00039 -0.00040 0.00511 0.00459 1.81935 A42 1.87312 0.00021 0.00234 0.00779 0.01002 1.88314 A43 1.91687 -0.00044 0.00112 0.00069 0.00100 1.91787 A44 2.24713 -0.00031 -0.00060 -0.00535 -0.00651 2.24062 A45 2.11914 0.00076 0.00048 0.00494 0.00485 2.12399 A46 1.91555 -0.00037 0.00094 0.00134 0.00121 1.91676 A47 2.24983 -0.00068 0.00010 -0.00705 -0.00733 2.24250 A48 2.11778 0.00105 0.00055 0.00533 0.00549 2.12327 A49 1.94401 0.00027 -0.00083 -0.00223 -0.00309 1.94092 D1 -1.01063 -0.00013 -0.00191 0.00453 0.00272 -1.00791 D2 3.10619 -0.00012 -0.00220 0.00901 0.00676 3.11295 D3 0.98413 0.00001 -0.00065 0.01160 0.01077 0.99490 D4 2.16802 -0.00025 -0.00811 -0.01938 -0.02738 2.14064 D5 0.00165 -0.00023 -0.00840 -0.01490 -0.02334 -0.02168 D6 -2.12040 -0.00010 -0.00684 -0.01230 -0.01933 -2.13973 D7 0.05177 -0.00032 0.00051 -0.02862 -0.02809 0.02368 D8 -3.13624 0.00013 0.00472 0.00653 0.01128 -3.12496 D9 -3.12805 -0.00019 0.00689 -0.00385 0.00298 -3.12507 D10 -0.03287 0.00026 0.01110 0.03130 0.04235 0.00948 D11 2.96383 0.00033 0.00537 0.04650 0.05175 3.01558 D12 -1.28984 0.00041 0.00697 0.04923 0.05615 -1.23369 D13 0.85434 0.00027 0.00492 0.03835 0.04319 0.89753 D14 -1.14038 0.00041 0.00486 0.04202 0.04682 -1.09356 D15 0.88914 0.00050 0.00646 0.04475 0.05122 0.94036 D16 3.03332 0.00036 0.00441 0.03387 0.03826 3.07158 D17 0.95770 0.00010 0.00516 0.03700 0.04220 0.99990 D18 2.98722 0.00019 0.00675 0.03974 0.04660 3.03382 D19 -1.15178 0.00005 0.00470 0.02885 0.03364 -1.11814 D20 -1.04120 0.00042 0.00168 0.03332 0.03504 -1.00615 D21 3.07121 0.00044 0.00097 0.03520 0.03629 3.10750 D22 0.97497 0.00054 0.00075 0.03483 0.03541 1.01038 D23 0.99282 0.00024 0.00202 0.03168 0.03357 1.02639 D24 -1.17796 0.00027 0.00130 0.03355 0.03482 -1.14314 D25 3.00899 0.00037 0.00108 0.03319 0.03394 3.04292 D26 3.09880 0.00020 0.00320 0.03153 0.03471 3.13351 D27 0.92802 0.00022 0.00249 0.03340 0.03596 0.96398 D28 -1.16822 0.00032 0.00227 0.03304 0.03507 -1.13314 D29 0.98781 0.00048 -0.00196 0.01713 0.01509 1.00290 D30 -2.10874 0.00004 -0.00602 -0.01691 -0.02310 -2.13184 D31 -3.13570 -0.00005 -0.00160 0.01222 0.01072 -3.12499 D32 0.05093 -0.00049 -0.00565 -0.02182 -0.02747 0.02346 D33 -1.01228 0.00025 -0.00301 0.01253 0.00976 -1.00252 D34 2.17435 -0.00018 -0.00706 -0.02151 -0.02842 2.14592 D35 -1.04054 -0.00036 0.00432 0.02669 0.03108 -1.00946 D36 3.10759 -0.00041 0.00478 0.03069 0.03558 -3.14002 D37 1.06460 -0.00024 0.00418 0.03321 0.03741 1.10201 D38 3.07089 0.00026 0.00400 0.03284 0.03685 3.10774 D39 0.93583 0.00022 0.00446 0.03683 0.04135 0.97718 D40 -1.10716 0.00038 0.00386 0.03935 0.04318 -1.06397 D41 0.99141 0.00009 0.00368 0.02965 0.03325 1.02466 D42 -1.14365 0.00005 0.00414 0.03365 0.03775 -1.10590 D43 3.09654 0.00021 0.00354 0.03617 0.03959 3.13614 D44 3.02824 0.00012 0.00505 0.03280 0.03777 3.06601 D45 0.85711 0.00015 0.00446 0.03282 0.03724 0.89435 D46 -1.16240 0.00006 0.00563 0.03045 0.03628 -1.12612 D47 1.01665 0.00022 0.00360 0.02862 0.03230 1.04895 D48 -1.15448 0.00026 0.00301 0.02863 0.03177 -1.12271 D49 3.10920 0.00017 0.00418 0.02627 0.03082 3.14001 D50 -1.09237 0.00018 0.00352 0.02885 0.03232 -1.06004 D51 3.01969 0.00021 0.00293 0.02886 0.03180 3.05148 D52 1.00018 0.00013 0.00410 0.02650 0.03084 1.03102 D53 0.13224 -0.00011 -0.00541 -0.04867 -0.05412 0.07812 D54 2.26112 -0.00035 -0.00550 -0.05656 -0.06213 2.19899 D55 -1.94646 -0.00024 -0.00569 -0.05575 -0.06141 -2.00787 D56 -1.95679 -0.00008 -0.00646 -0.05565 -0.06208 -2.01887 D57 0.17209 -0.00032 -0.00655 -0.06354 -0.07009 0.10200 D58 2.24770 -0.00020 -0.00674 -0.06273 -0.06938 2.17832 D59 2.26253 -0.00031 -0.00684 -0.06155 -0.06844 2.19410 D60 -1.89177 -0.00055 -0.00692 -0.06944 -0.07645 -1.96822 D61 0.18383 -0.00043 -0.00712 -0.06862 -0.07573 0.10810 D62 0.12930 -0.00025 -0.00398 -0.04741 -0.05140 0.07790 D63 2.28113 -0.00035 -0.00459 -0.05375 -0.05847 2.22266 D64 -1.98278 0.00016 -0.00176 -0.04082 -0.04275 -2.02554 D65 -1.98717 -0.00050 -0.00513 -0.05192 -0.05694 -2.04411 D66 0.16466 -0.00060 -0.00575 -0.05826 -0.06401 0.10066 D67 2.18394 -0.00009 -0.00291 -0.04533 -0.04830 2.13564 D68 2.23462 -0.00026 -0.00613 -0.04652 -0.05248 2.18214 D69 -1.89673 -0.00035 -0.00675 -0.05286 -0.05955 -1.95628 D70 0.12254 0.00015 -0.00391 -0.03992 -0.04383 0.07870 D71 1.97439 0.00001 0.01022 0.03876 0.04871 2.02310 D72 -1.15874 0.00016 -0.01206 0.09157 0.07920 -1.07954 D73 -2.21792 0.00026 0.01131 0.04065 0.05203 -2.16589 D74 0.93213 0.00040 -0.01096 0.09347 0.08252 1.01465 D75 -0.09668 0.00004 0.01217 0.03544 0.04772 -0.04896 D76 3.05337 0.00018 -0.01011 0.08826 0.07822 3.13158 D77 -2.19160 -0.00008 -0.00586 0.03458 0.02906 -2.16254 D78 0.94027 0.00052 0.01135 0.06748 0.07899 1.01926 D79 -0.11485 -0.00022 -0.00553 0.03362 0.02802 -0.08683 D80 3.01702 0.00039 0.01167 0.06653 0.07795 3.09497 D81 1.96455 0.00014 -0.00393 0.04167 0.03785 2.00239 D82 -1.18677 0.00075 0.01327 0.07457 0.08777 -1.09900 D83 0.05839 0.00025 0.01395 -0.01272 0.00137 0.05976 D84 -3.07431 -0.00030 -0.00168 -0.04272 -0.04456 -3.11887 D85 0.02625 -0.00019 -0.01660 -0.01508 -0.03176 -0.00551 D86 -3.12305 -0.00032 0.00365 -0.06327 -0.05987 3.10027 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.264962 0.001800 NO RMS Displacement 0.044555 0.001200 NO Predicted change in Energy=-5.960957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035389 -1.249590 0.989459 2 6 0 0.858120 -1.392576 -0.507431 3 6 0 -1.274942 -0.634157 0.758275 4 6 0 -0.062892 -0.841531 1.640548 5 1 0 1.985180 -1.459483 1.471390 6 1 0 -0.106187 -0.673321 2.712446 7 6 0 -0.297888 -2.396155 -0.783983 8 1 0 -0.512313 -2.401798 -1.859046 9 1 0 0.023065 -3.407351 -0.519436 10 6 0 -1.556730 -1.978601 0.029108 11 1 0 -2.429324 -1.874920 -0.625383 12 1 0 -1.803925 -2.734536 0.779426 13 1 0 -2.147157 -0.286464 1.315324 14 1 0 1.778005 -1.698331 -1.009181 15 6 0 -0.920543 0.405166 -0.352869 16 1 0 -1.772699 0.493859 -1.033431 17 6 0 0.381864 -0.015572 -1.054684 18 1 0 0.273311 -0.062549 -2.143977 19 6 0 1.360836 1.104133 -0.729976 20 6 0 -0.620363 1.780561 0.218924 21 8 0 0.706264 2.119671 -0.037832 22 8 0 -1.346022 2.504588 0.842788 23 8 0 2.519795 1.190033 -1.028111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514117 0.000000 3 C 2.402047 2.593678 0.000000 4 C 1.340392 2.401193 1.513431 0.000000 5 H 1.085548 2.278261 3.437745 2.145944 0.000000 6 H 2.145685 3.437270 2.277346 1.085879 2.555794 7 C 2.497466 1.555637 2.537288 2.889711 3.343121 8 H 3.440486 2.173357 3.249081 3.857923 4.268165 9 H 2.820903 2.181004 3.317826 3.355049 3.406974 10 C 2.858813 2.542204 1.555190 2.474109 3.859376 11 H 3.873369 3.324734 2.187830 3.435452 4.904782 12 H 3.211056 3.247051 2.166071 2.712230 4.057325 13 H 3.341017 3.684781 1.091766 2.181291 4.298434 14 H 2.178855 1.091525 3.684677 3.338274 2.500640 15 C 2.892357 2.533655 1.562188 2.502704 3.904876 16 H 3.875185 3.279714 2.174946 3.443380 4.920501 17 C 2.475564 1.556421 2.532680 2.853820 3.322131 18 H 3.436314 2.188437 3.338696 3.878463 4.237075 19 C 2.932982 2.556522 3.490539 3.381123 3.436269 20 C 3.537945 3.575235 2.559342 3.034330 4.342282 21 O 3.537735 3.546754 3.484613 3.489596 4.089465 22 O 4.448200 4.676453 3.140687 3.671424 5.215928 23 O 3.496543 3.114826 4.573715 4.233116 3.681475 6 7 8 9 10 6 H 0.000000 7 C 3.902553 0.000000 8 H 4.904193 1.096253 0.000000 9 H 4.235173 1.093395 1.758500 0.000000 10 C 3.317850 1.555684 2.198871 2.199542 0.000000 11 H 4.240508 2.199968 2.339756 2.893749 1.095686 12 H 3.296587 2.197019 2.956435 2.340430 1.093398 13 H 2.503431 3.503952 4.150178 4.220917 2.205964 14 H 4.295501 2.201592 2.542183 2.498082 3.503863 15 C 3.349994 2.901889 3.211584 3.931085 2.496595 16 H 4.262764 3.254147 3.264206 4.325320 2.699757 17 C 3.855138 2.490485 2.672194 3.452446 2.964158 18 H 4.909369 2.760720 2.484045 3.726856 3.426749 19 C 4.142676 3.873796 4.132195 4.710354 4.311803 20 C 3.536038 4.307525 4.671377 5.279546 3.878673 21 O 4.003112 4.685910 5.024484 5.589872 4.682035 22 O 3.889976 5.268989 5.662826 6.219411 4.561299 23 O 4.935548 4.567240 4.773403 5.256267 5.270295 11 12 13 14 15 11 H 0.000000 12 H 1.761690 0.000000 13 H 2.523718 2.529437 0.000000 14 H 4.228487 4.135584 4.775310 0.000000 15 C 2.747632 3.452562 2.183071 3.483906 0.000000 16 H 2.491741 3.702696 2.503152 4.172983 1.094167 17 C 3.397683 3.941369 3.476530 2.186997 1.538125 18 H 3.590969 4.472215 4.227951 2.495526 2.202752 19 C 4.821930 5.198979 4.292205 2.847066 2.415668 20 C 4.165061 4.701179 2.793883 4.400352 1.519462 21 O 5.112132 5.525603 3.970205 4.082803 2.384382 22 O 4.744382 5.259478 2.941951 5.554624 2.453201 23 O 5.835230 6.112608 5.426985 2.982156 3.592755 16 17 18 19 20 16 H 0.000000 17 C 2.214072 0.000000 18 H 2.393546 1.095696 0.000000 19 C 3.206799 1.522354 2.131491 0.000000 20 C 2.133512 2.419221 3.127141 2.298503 0.000000 21 O 3.127258 2.387151 3.063557 1.392424 1.393147 22 O 2.783034 3.596831 4.258309 3.429568 1.200000 23 O 4.348585 2.454575 2.803713 1.199771 3.429929 21 22 23 21 O 0.000000 22 O 2.266170 0.000000 23 O 2.265783 4.491420 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997753 0.770221 1.415294 2 6 0 1.110974 1.284257 -0.004388 3 6 0 1.008414 -1.299598 0.196455 4 6 0 0.928010 -0.564492 1.516921 5 1 0 0.970360 1.446874 2.263707 6 1 0 0.828823 -1.097614 2.457706 7 6 0 2.371372 0.658403 -0.667493 8 1 0 2.382407 0.926610 -1.730373 9 1 0 3.272287 1.089417 -0.222419 10 6 0 2.342923 -0.886509 -0.486961 11 1 0 2.443804 -1.395702 -1.451883 12 1 0 3.172357 -1.220233 0.142474 13 1 0 0.932189 -2.382585 0.311703 14 1 0 1.136789 2.374412 -0.052577 15 6 0 -0.139629 -0.794625 -0.734904 16 1 0 -0.030998 -1.271172 -1.713834 17 6 0 -0.114376 0.742070 -0.796219 18 1 0 -0.092375 1.119012 -1.824801 19 6 0 -1.437210 1.163577 -0.171718 20 6 0 -1.516354 -1.133501 -0.188502 21 8 0 -2.207856 0.038547 0.109808 22 8 0 -1.990692 -2.215485 0.022011 23 8 0 -1.842316 2.273459 0.036855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825042 0.8951376 0.6630674 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2564189148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.018650 0.000304 -0.010861 Ang= -2.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757841934 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001940572 -0.000480166 0.000321490 2 6 -0.000138199 -0.000627805 0.001148311 3 6 0.000311060 0.000109953 -0.000049467 4 6 0.001202167 0.000494778 -0.001143472 5 1 0.000456677 0.000166380 0.000007034 6 1 -0.000269266 -0.000274150 0.000297687 7 6 0.000124631 0.000416129 0.000151037 8 1 -0.000243153 -0.000496412 -0.000447403 9 1 0.000289160 -0.000297299 0.000528899 10 6 0.000698950 0.000583863 0.000083109 11 1 -0.000565562 0.000340524 -0.000244545 12 1 -0.000386375 -0.000631180 -0.000037904 13 1 -0.000620036 -0.000202724 0.000421568 14 1 0.000593773 0.000384318 -0.000591916 15 6 0.000011925 -0.000222146 0.000740312 16 1 -0.000258592 0.000563660 -0.000803065 17 6 0.000193416 0.000354191 0.001260695 18 1 0.000575626 -0.000222792 -0.000403941 19 6 0.002016313 0.002960799 -0.005928875 20 6 -0.000212610 0.000857608 0.004991684 21 8 -0.000914487 -0.001841844 0.000096928 22 8 0.002737330 -0.001552038 -0.003453221 23 8 -0.003662174 -0.000383647 0.003055056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928875 RMS 0.001426854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387136 RMS 0.000646358 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.89D-04 DEPred=-5.96D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 2.4000D+00 1.2865D+00 Trust test= 8.21D-01 RLast= 4.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00144 0.00641 0.00696 0.00838 0.01017 Eigenvalues --- 0.01463 0.01960 0.02113 0.02880 0.03267 Eigenvalues --- 0.03793 0.03954 0.04368 0.04583 0.04722 Eigenvalues --- 0.04920 0.05001 0.05016 0.05117 0.05603 Eigenvalues --- 0.05679 0.06512 0.07519 0.07704 0.07923 Eigenvalues --- 0.08190 0.08474 0.08871 0.09541 0.10540 Eigenvalues --- 0.12241 0.15982 0.16014 0.16451 0.18562 Eigenvalues --- 0.21548 0.23520 0.24157 0.24999 0.25241 Eigenvalues --- 0.25539 0.25829 0.26260 0.28226 0.28601 Eigenvalues --- 0.29549 0.30785 0.31008 0.34085 0.36631 Eigenvalues --- 0.37185 0.37211 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37235 0.37238 0.37552 Eigenvalues --- 0.47521 0.80243 0.83148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.70873007D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95665 0.04335 Iteration 1 RMS(Cart)= 0.09267596 RMS(Int)= 0.00417864 Iteration 2 RMS(Cart)= 0.00547621 RMS(Int)= 0.00121196 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00121191 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86127 -0.00018 -0.00015 0.00144 0.00116 2.86242 R2 2.53297 -0.00093 -0.00005 -0.00179 -0.00174 2.53123 R3 2.05139 0.00037 0.00006 -0.00054 -0.00047 2.05092 R4 2.93973 0.00016 0.00028 -0.00814 -0.00750 2.93223 R5 2.06268 0.00066 0.00007 0.00001 0.00008 2.06276 R6 2.94121 0.00065 -0.00005 0.00548 0.00502 2.94623 R7 2.85997 -0.00026 -0.00012 0.00006 0.00015 2.86012 R8 2.93888 -0.00004 0.00027 -0.00938 -0.00877 2.93012 R9 2.06314 0.00065 0.00010 -0.00107 -0.00097 2.06217 R10 2.95211 -0.00006 0.00026 -0.00747 -0.00758 2.94453 R11 2.05201 0.00026 0.00007 -0.00111 -0.00104 2.05098 R12 2.07162 0.00049 0.00012 -0.00203 -0.00190 2.06971 R13 2.06622 0.00049 0.00009 -0.00070 -0.00061 2.06561 R14 2.93982 0.00021 -0.00022 0.00919 0.01002 2.94984 R15 2.07055 0.00063 0.00010 -0.00080 -0.00070 2.06984 R16 2.06622 0.00050 0.00010 -0.00120 -0.00110 2.06513 R17 2.06768 0.00075 0.00007 0.00070 0.00078 2.06845 R18 2.90663 0.00032 0.00013 -0.00336 -0.00700 2.89963 R19 2.87137 -0.00016 -0.00014 0.00486 0.00384 2.87521 R20 2.07057 0.00035 0.00016 -0.00411 -0.00395 2.06662 R21 2.87683 -0.00027 0.00008 -0.00423 -0.00462 2.87221 R22 2.63130 -0.00154 -0.00026 0.00154 0.00357 2.63487 R23 2.26724 -0.00432 -0.00034 0.00489 0.00455 2.27179 R24 2.63267 -0.00183 -0.00027 0.00145 0.00323 2.63590 R25 2.26767 -0.00439 -0.00029 0.00271 0.00242 2.27009 A1 1.99658 0.00029 0.00001 0.00188 0.00068 1.99727 A2 2.12125 -0.00029 -0.00011 0.00162 0.00172 2.12298 A3 2.16533 -0.00001 0.00007 -0.00323 -0.00291 2.16241 A4 1.90041 -0.00027 0.00032 -0.02168 -0.02163 1.87878 A5 1.96301 0.00020 0.00002 0.00300 0.00286 1.96587 A6 1.87537 0.00008 -0.00037 0.02301 0.02255 1.89792 A7 1.94317 0.00017 -0.00006 0.00229 0.00324 1.94641 A8 1.85549 0.00013 -0.00027 0.00887 0.00709 1.86258 A9 1.92205 -0.00032 0.00033 -0.01451 -0.01324 1.90881 A10 1.87547 -0.00007 -0.00016 0.01378 0.01366 1.88913 A11 1.96709 0.00006 0.00022 -0.00680 -0.00693 1.96017 A12 1.90088 -0.00008 0.00005 -0.01442 -0.01444 1.88644 A13 1.94957 -0.00012 0.00012 -0.00220 -0.00100 1.94857 A14 1.85747 0.00002 -0.00015 0.00634 0.00433 1.86180 A15 1.90951 0.00018 -0.00011 0.00371 0.00458 1.91409 A16 1.99846 0.00015 0.00014 -0.00319 -0.00409 1.99437 A17 2.16436 0.00009 -0.00002 0.00042 0.00039 2.16475 A18 2.12034 -0.00024 -0.00016 0.00308 0.00294 2.12329 A19 1.89970 0.00014 -0.00024 0.01428 0.01508 1.91478 A20 1.91291 0.00000 0.00028 -0.01832 -0.01719 1.89573 A21 1.91266 -0.00006 0.00019 -0.00633 -0.00945 1.90321 A22 1.86495 -0.00001 -0.00018 0.00610 0.00551 1.87046 A23 1.93442 -0.00002 -0.00028 0.01047 0.01104 1.94545 A24 1.93831 -0.00005 0.00020 -0.00580 -0.00486 1.93345 A25 1.90760 -0.00002 -0.00021 0.00866 0.00521 1.91280 A26 1.92044 -0.00008 0.00034 -0.01841 -0.01706 1.90338 A27 1.89325 0.00014 -0.00012 0.01045 0.01126 1.90451 A28 1.93652 0.00023 0.00009 -0.00147 -0.00060 1.93592 A29 1.93482 -0.00019 -0.00006 0.00295 0.00382 1.93864 A30 1.87054 -0.00010 -0.00004 -0.00238 -0.00288 1.86767 A31 1.89616 -0.00001 -0.00023 0.01674 0.01686 1.91302 A32 1.91203 0.00034 -0.00005 0.00591 0.00335 1.91538 A33 1.95992 0.00000 0.00008 -0.01511 -0.01188 1.94803 A34 1.97995 -0.00015 0.00013 -0.00920 -0.00817 1.97178 A35 1.89078 0.00021 0.00013 -0.00099 -0.00081 1.88997 A36 1.82557 -0.00040 -0.00005 0.00105 -0.00087 1.82470 A37 1.91843 -0.00051 -0.00005 -0.00079 -0.00322 1.91522 A38 1.91978 -0.00004 0.00032 -0.01970 -0.01914 1.90063 A39 1.95946 0.00079 0.00043 -0.00615 -0.00256 1.95690 A40 1.96216 0.00055 -0.00011 0.01272 0.01344 1.97560 A41 1.81935 -0.00022 -0.00020 0.00850 0.00648 1.82583 A42 1.88314 -0.00055 -0.00043 0.00725 0.00664 1.88978 A43 1.91787 -0.00011 -0.00004 0.00219 -0.00244 1.91543 A44 2.24062 0.00106 0.00028 -0.00367 -0.00486 2.23576 A45 2.12399 -0.00090 -0.00021 0.00607 0.00418 2.12817 A46 1.91676 0.00002 -0.00005 0.00162 -0.00321 1.91355 A47 2.24250 0.00081 0.00032 -0.00489 -0.00562 2.23688 A48 2.12327 -0.00078 -0.00024 0.00748 0.00623 2.12949 A49 1.94092 0.00079 0.00013 0.00021 0.00078 1.94170 D1 -1.00791 -0.00011 -0.00012 0.00572 0.00612 -1.00179 D2 3.11295 -0.00027 -0.00029 0.01650 0.01560 3.12856 D3 0.99490 -0.00005 -0.00047 0.01718 0.01495 1.00985 D4 2.14064 0.00008 0.00119 -0.03664 -0.03452 2.10612 D5 -0.02168 -0.00008 0.00101 -0.02587 -0.02504 -0.04672 D6 -2.13973 0.00014 0.00084 -0.02518 -0.02569 -2.16542 D7 0.02368 0.00012 0.00122 -0.05522 -0.05395 -0.03026 D8 -3.12496 -0.00006 -0.00049 -0.00492 -0.00492 -3.12988 D9 -3.12507 -0.00007 -0.00013 -0.01161 -0.01224 -3.13731 D10 0.00948 -0.00026 -0.00184 0.03868 0.03678 0.04626 D11 3.01558 -0.00002 -0.00224 0.11716 0.11419 3.12976 D12 -1.23369 0.00005 -0.00243 0.12235 0.11958 -1.11411 D13 0.89753 -0.00005 -0.00187 0.09929 0.09703 0.99457 D14 -1.09356 0.00015 -0.00203 0.10715 0.10482 -0.98874 D15 0.94036 0.00022 -0.00222 0.11235 0.11021 1.05057 D16 3.07158 0.00013 -0.00166 0.08928 0.08766 -3.12394 D17 0.99990 -0.00005 -0.00183 0.09635 0.09497 1.09487 D18 3.03382 0.00002 -0.00202 0.10154 0.10037 3.13418 D19 -1.11814 -0.00008 -0.00146 0.07847 0.07782 -1.04032 D20 -1.00615 0.00033 -0.00152 0.09636 0.09508 -0.91107 D21 3.10750 0.00000 -0.00157 0.09431 0.09331 -3.08237 D22 1.01038 0.00020 -0.00153 0.10268 0.09953 1.10991 D23 1.02639 0.00012 -0.00146 0.08686 0.08465 1.11104 D24 -1.14314 -0.00021 -0.00151 0.08481 0.08288 -1.06026 D25 3.04292 -0.00001 -0.00147 0.09318 0.08910 3.13202 D26 3.13351 0.00023 -0.00150 0.08684 0.08535 -3.06432 D27 0.96398 -0.00010 -0.00156 0.08479 0.08359 1.04757 D28 -1.13314 0.00011 -0.00152 0.09316 0.08980 -1.04334 D29 1.00290 -0.00004 -0.00065 0.02303 0.02187 1.02477 D30 -2.13184 0.00014 0.00100 -0.02585 -0.02585 -2.15769 D31 -3.12499 -0.00020 -0.00046 0.02559 0.02573 -3.09926 D32 0.02346 -0.00002 0.00119 -0.02329 -0.02199 0.00147 D33 -1.00252 0.00002 -0.00042 0.01568 0.01708 -0.98544 D34 2.14592 0.00020 0.00123 -0.03320 -0.03064 2.11528 D35 -1.00946 0.00021 -0.00135 0.08499 0.08380 -0.92567 D36 -3.14002 -0.00002 -0.00154 0.09301 0.09207 -3.04796 D37 1.10201 0.00006 -0.00162 0.10013 0.09867 1.20068 D38 3.10774 0.00026 -0.00160 0.08540 0.08366 -3.09179 D39 0.97718 0.00003 -0.00179 0.09342 0.09193 1.06911 D40 -1.06397 0.00011 -0.00187 0.10055 0.09854 -0.96544 D41 1.02466 0.00009 -0.00144 0.07819 0.07595 1.10062 D42 -1.10590 -0.00014 -0.00164 0.08621 0.08422 -1.02167 D43 3.13614 -0.00006 -0.00172 0.09334 0.09083 -3.05622 D44 3.06601 -0.00011 -0.00164 0.09983 0.09770 -3.11948 D45 0.89435 -0.00014 -0.00161 0.09635 0.09438 0.98873 D46 -1.12612 0.00014 -0.00157 0.10030 0.10038 -1.02573 D47 1.04895 0.00000 -0.00140 0.08754 0.08668 1.13563 D48 -1.12271 -0.00003 -0.00138 0.08407 0.08336 -1.03934 D49 3.14001 0.00026 -0.00134 0.08802 0.08936 -3.05381 D50 -1.06004 0.00003 -0.00140 0.08440 0.08276 -0.97729 D51 3.05148 0.00000 -0.00138 0.08092 0.07944 3.13092 D52 1.03102 0.00028 -0.00134 0.08487 0.08544 1.11646 D53 0.07812 -0.00016 0.00235 -0.13213 -0.12974 -0.05161 D54 2.19899 -0.00012 0.00269 -0.15035 -0.14799 2.05100 D55 -2.00787 -0.00021 0.00266 -0.15237 -0.14950 -2.15737 D56 -2.01887 -0.00028 0.00269 -0.15241 -0.14936 -2.16823 D57 0.10200 -0.00024 0.00304 -0.17063 -0.16761 -0.06562 D58 2.17832 -0.00033 0.00301 -0.17265 -0.16913 2.00919 D59 2.19410 -0.00023 0.00297 -0.16307 -0.16028 2.03382 D60 -1.96822 -0.00019 0.00331 -0.18130 -0.17853 -2.14675 D61 0.10810 -0.00028 0.00328 -0.18331 -0.18004 -0.07194 D62 0.07790 -0.00009 0.00223 -0.13551 -0.13314 -0.05524 D63 2.22266 -0.00012 0.00253 -0.15256 -0.15080 2.07186 D64 -2.02554 -0.00064 0.00185 -0.13271 -0.13217 -2.15770 D65 -2.04411 -0.00022 0.00247 -0.15506 -0.15167 -2.19578 D66 0.10066 -0.00025 0.00277 -0.17211 -0.16934 -0.06868 D67 2.13564 -0.00077 0.00209 -0.15225 -0.15070 1.98494 D68 2.18214 -0.00014 0.00227 -0.14970 -0.14592 2.03622 D69 -1.95628 -0.00017 0.00258 -0.16675 -0.16358 -2.11986 D70 0.07870 -0.00069 0.00190 -0.14689 -0.14495 -0.06624 D71 2.02310 0.00063 -0.00211 0.13215 0.12751 2.15061 D72 -1.07954 -0.00052 -0.00343 0.00727 0.00215 -1.07739 D73 -2.16589 0.00075 -0.00226 0.14297 0.14057 -2.02532 D74 1.01465 -0.00039 -0.00358 0.01809 0.01521 1.02987 D75 -0.04896 0.00047 -0.00207 0.13230 0.13016 0.08120 D76 3.13158 -0.00068 -0.00339 0.00742 0.00480 3.13638 D77 -2.16254 0.00104 -0.00126 0.12011 0.12082 -2.04172 D78 1.01926 -0.00061 -0.00342 -0.01158 -0.01296 1.00630 D79 -0.08683 0.00071 -0.00121 0.12116 0.11957 0.03275 D80 3.09497 -0.00095 -0.00338 -0.01053 -0.01421 3.08076 D81 2.00239 0.00096 -0.00164 0.14369 0.14184 2.14423 D82 -1.09900 -0.00069 -0.00380 0.01199 0.00806 -1.09094 D83 0.05976 -0.00041 -0.00006 -0.04168 -0.04086 0.01890 D84 -3.11887 0.00116 0.00193 0.07939 0.08294 -3.03594 D85 -0.00551 -0.00004 0.00138 -0.05962 -0.05874 -0.06425 D86 3.10027 0.00106 0.00259 0.05490 0.05718 -3.12574 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.419998 0.001800 NO RMS Displacement 0.092424 0.001200 NO Predicted change in Energy=-8.210767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011584 -1.207537 1.012177 2 6 0 0.859769 -1.359556 -0.487239 3 6 0 -1.305781 -0.652435 0.741812 4 6 0 -0.114080 -0.862450 1.650908 5 1 0 1.956039 -1.399681 1.511134 6 1 0 -0.179700 -0.701925 2.722295 7 6 0 -0.242500 -2.421241 -0.743161 8 1 0 -0.388800 -2.549360 -1.821004 9 1 0 0.099075 -3.381246 -0.347530 10 6 0 -1.559374 -1.968557 -0.037753 11 1 0 -2.357759 -1.802844 -0.769077 12 1 0 -1.915867 -2.733088 0.656980 13 1 0 -2.193352 -0.331750 1.289724 14 1 0 1.796412 -1.628162 -0.979247 15 6 0 -0.923579 0.426710 -0.315207 16 1 0 -1.777628 0.614779 -0.973488 17 6 0 0.333270 -0.015478 -1.076285 18 1 0 0.165051 -0.140879 -2.149575 19 6 0 1.321473 1.122254 -0.878430 20 6 0 -0.529444 1.740771 0.342704 21 8 0 0.754630 2.102406 -0.064733 22 8 0 -1.201455 2.453828 1.037707 23 8 0 2.462861 1.186514 -1.250365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514729 0.000000 3 C 2.398211 2.588473 0.000000 4 C 1.339470 2.401493 1.513511 0.000000 5 H 1.085298 2.279673 3.433614 2.143255 0.000000 6 H 2.144599 3.437162 2.278777 1.085332 2.552480 7 C 2.475282 1.551667 2.542516 2.859701 3.310439 8 H 3.433435 2.180250 3.317710 3.869795 4.233577 9 H 2.721486 2.164579 3.256792 3.222347 3.290828 10 C 2.879467 2.534793 1.550550 2.482726 3.883401 11 H 3.857425 3.260127 2.170917 3.431438 4.895994 12 H 3.320156 3.301512 2.169911 2.780937 4.183205 13 H 3.334014 3.679067 1.091251 2.176114 4.290331 14 H 2.181433 1.091568 3.679360 3.339762 2.505930 15 C 2.859645 2.529955 1.558179 2.486531 3.868259 16 H 3.878582 3.330210 2.184198 3.440502 4.916468 17 C 2.498557 1.559078 2.529364 2.890514 3.353227 18 H 3.442536 2.175125 3.284076 3.878435 4.265327 19 C 3.016347 2.554522 3.560501 3.520996 3.531691 20 C 3.393447 3.497248 2.547434 2.942905 4.171965 21 O 3.490198 3.489233 3.533406 3.533901 4.023847 22 O 4.278292 4.595215 3.122068 3.543459 5.004341 23 O 3.599553 3.103987 4.642539 4.388196 3.817217 6 7 8 9 10 6 H 0.000000 7 C 3.869029 0.000000 8 H 4.909003 1.095246 0.000000 9 H 4.084153 1.093072 1.761018 0.000000 10 C 3.335525 1.560987 2.210783 2.200478 0.000000 11 H 4.259771 2.203952 2.353856 2.950438 1.095314 12 H 3.377192 2.204042 2.916521 2.342891 1.092817 13 H 2.498817 3.507766 4.225025 4.151535 2.200741 14 H 4.297017 2.200426 2.516408 2.520580 3.501940 15 C 3.324695 2.959365 3.377929 3.943018 2.493696 16 H 4.236259 3.409851 3.557935 4.458929 2.756240 17 C 3.894042 2.496034 2.737983 3.451714 2.911215 18 H 4.916172 2.710009 2.493088 3.708328 3.282353 19 C 4.306550 3.875651 4.158633 4.696554 4.308031 20 C 3.428052 4.310892 4.806936 5.206392 3.868412 21 O 4.062606 4.681658 5.102043 5.529933 4.682743 22 O 3.720295 5.278010 5.819323 6.136639 4.565326 23 O 5.131409 4.537856 4.734380 5.221784 5.253882 11 12 13 14 15 11 H 0.000000 12 H 1.759052 0.000000 13 H 2.535707 2.498757 0.000000 14 H 4.163150 4.204654 4.769396 0.000000 15 C 2.689569 3.451682 2.182519 3.473010 0.000000 16 H 2.494642 3.726359 2.488146 4.219547 1.094578 17 C 3.245103 3.930424 3.475896 2.179668 1.534418 18 H 3.321516 4.350462 4.174599 2.498603 2.207301 19 C 4.701585 5.263222 4.378243 2.792941 2.416870 20 C 4.139565 4.694289 2.821486 4.301961 1.521494 21 O 5.043217 5.570855 4.055893 3.979797 2.384760 22 O 4.766630 5.249707 2.967628 5.451418 2.452916 23 O 5.692651 6.178552 5.517019 2.905178 3.594412 16 17 18 19 20 16 H 0.000000 17 C 2.205375 0.000000 18 H 2.393366 1.093607 0.000000 19 C 3.141813 1.519909 2.132751 0.000000 20 C 2.134989 2.417067 3.199123 2.302091 0.000000 21 O 3.074280 2.384578 3.118733 1.394313 1.394859 22 O 2.785494 3.594692 4.331121 3.436544 1.201282 23 O 4.287807 2.451580 2.801872 1.202178 3.434962 21 22 23 21 O 0.000000 22 O 2.272695 0.000000 23 O 2.272143 4.502063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934134 0.606573 1.493253 2 6 0 1.028455 1.291872 0.145709 3 6 0 1.081748 -1.293804 0.037851 4 6 0 0.983228 -0.730911 1.439336 5 1 0 0.866365 1.173039 2.416505 6 1 0 0.918510 -1.376654 2.309263 7 6 0 2.352679 0.835850 -0.522233 8 1 0 2.449539 1.303795 -1.507732 9 1 0 3.189730 1.188289 0.085992 10 6 0 2.360807 -0.721655 -0.626121 11 1 0 2.395183 -1.043659 -1.672470 12 1 0 3.239743 -1.143839 -0.132682 13 1 0 1.077028 -2.385005 0.028433 14 1 0 0.972483 2.379291 0.222564 15 6 0 -0.127563 -0.756985 -0.785141 16 1 0 -0.093147 -1.167792 -1.799121 17 6 0 -0.131283 0.777228 -0.760312 18 1 0 -0.030159 1.224305 -1.753222 19 6 0 -1.497487 1.148451 -0.207317 20 6 0 -1.454487 -1.152633 -0.154523 21 8 0 -2.209026 -0.008866 0.106436 22 8 0 -1.887858 -2.257499 0.031324 23 8 0 -1.923950 2.244406 0.042171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803624 0.8988479 0.6641038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.5832677872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.033224 0.000212 -0.017109 Ang= -4.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757179148 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001230114 -0.001326000 -0.000122833 2 6 0.002347765 -0.000010950 0.001204391 3 6 0.000354493 -0.000258874 0.001468750 4 6 0.001610201 0.002807733 -0.001729468 5 1 0.000973603 0.000519934 -0.000244899 6 1 -0.000586974 -0.000938860 0.000687527 7 6 -0.002006165 0.001525669 0.002015918 8 1 -0.000972326 -0.000007298 -0.000771211 9 1 -0.000137614 -0.000854811 -0.000091026 10 6 0.000837873 -0.001262944 -0.001990915 11 1 -0.000846876 -0.000556110 -0.000890464 12 1 -0.000026943 -0.001050087 0.000171571 13 1 -0.001101276 0.000176930 0.000102966 14 1 0.000773800 -0.000353587 -0.000128264 15 6 0.001012965 -0.002041436 0.005173313 16 1 -0.000621454 0.000981185 -0.000071571 17 6 0.000167846 0.001374353 -0.001903317 18 1 -0.000441574 -0.000030566 -0.001359075 19 6 0.008860878 -0.004502256 0.007375869 20 6 -0.007048034 0.008973390 -0.008438458 21 8 -0.000237508 -0.001427837 0.000368819 22 8 0.007247550 -0.005139065 -0.000515230 23 8 -0.008930116 0.003401487 -0.000312394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973390 RMS 0.003000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008200273 RMS 0.001301425 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.63D-04 DEPred=-8.21D-04 R=-8.07D-01 Trust test=-8.07D-01 RLast= 9.34D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63966. Iteration 1 RMS(Cart)= 0.05912513 RMS(Int)= 0.00164768 Iteration 2 RMS(Cart)= 0.00223203 RMS(Int)= 0.00028038 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00028038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86242 -0.00083 -0.00074 0.00000 -0.00071 2.86171 R2 2.53123 0.00021 0.00111 0.00000 0.00109 2.53232 R3 2.05092 0.00064 0.00030 0.00000 0.00030 2.05122 R4 2.93223 0.00183 0.00480 0.00000 0.00471 2.93694 R5 2.06276 0.00081 -0.00005 0.00000 -0.00005 2.06271 R6 2.94623 0.00035 -0.00321 0.00000 -0.00313 2.94310 R7 2.86012 0.00048 -0.00010 0.00000 -0.00015 2.85998 R8 2.93012 0.00253 0.00561 0.00000 0.00553 2.93565 R9 2.06217 0.00100 0.00062 0.00000 0.00062 2.06279 R10 2.94453 0.00075 0.00485 0.00000 0.00494 2.94947 R11 2.05098 0.00058 0.00066 0.00000 0.00066 2.05164 R12 2.06971 0.00089 0.00122 0.00000 0.00122 2.07093 R13 2.06561 0.00067 0.00039 0.00000 0.00039 2.06600 R14 2.94984 -0.00149 -0.00641 0.00000 -0.00665 2.94319 R15 2.06984 0.00113 0.00045 0.00000 0.00045 2.07029 R16 2.06513 0.00085 0.00070 0.00000 0.00070 2.06583 R17 2.06845 0.00070 -0.00050 0.00000 -0.00050 2.06796 R18 2.89963 0.00100 0.00448 0.00000 0.00536 2.90499 R19 2.87521 -0.00006 -0.00246 0.00000 -0.00226 2.87295 R20 2.06662 0.00140 0.00253 0.00000 0.00253 2.06914 R21 2.87221 0.00012 0.00295 0.00000 0.00306 2.87528 R22 2.63487 -0.00289 -0.00228 0.00000 -0.00281 2.63206 R23 2.27179 -0.00820 -0.00291 0.00000 -0.00291 2.26888 R24 2.63590 -0.00283 -0.00207 0.00000 -0.00255 2.63335 R25 2.27009 -0.00740 -0.00155 0.00000 -0.00155 2.26854 A1 1.99727 -0.00015 -0.00044 0.00000 -0.00015 1.99712 A2 2.12298 -0.00045 -0.00110 0.00000 -0.00116 2.12182 A3 2.16241 0.00060 0.00186 0.00000 0.00181 2.16422 A4 1.87878 0.00019 0.01384 0.00000 0.01391 1.89269 A5 1.96587 -0.00014 -0.00183 0.00000 -0.00180 1.96407 A6 1.89792 0.00004 -0.01443 0.00000 -0.01441 1.88351 A7 1.94641 0.00045 -0.00207 0.00000 -0.00230 1.94411 A8 1.86258 -0.00084 -0.00453 0.00000 -0.00419 1.85839 A9 1.90881 0.00026 0.00847 0.00000 0.00826 1.91706 A10 1.88913 0.00021 -0.00874 0.00000 -0.00875 1.88038 A11 1.96017 0.00033 0.00443 0.00000 0.00451 1.96468 A12 1.88644 -0.00047 0.00923 0.00000 0.00926 1.89570 A13 1.94857 -0.00011 0.00064 0.00000 0.00039 1.94896 A14 1.86180 0.00000 -0.00277 0.00000 -0.00234 1.85946 A15 1.91409 0.00000 -0.00293 0.00000 -0.00315 1.91093 A16 1.99437 0.00058 0.00262 0.00000 0.00286 1.99722 A17 2.16475 0.00002 -0.00025 0.00000 -0.00024 2.16451 A18 2.12329 -0.00057 -0.00188 0.00000 -0.00188 2.12141 A19 1.91478 0.00020 -0.00964 0.00000 -0.00988 1.90490 A20 1.89573 -0.00021 0.01099 0.00000 0.01080 1.90652 A21 1.90321 0.00109 0.00604 0.00000 0.00680 1.91002 A22 1.87046 0.00016 -0.00353 0.00000 -0.00343 1.86703 A23 1.94545 -0.00079 -0.00706 0.00000 -0.00725 1.93821 A24 1.93345 -0.00046 0.00311 0.00000 0.00294 1.93639 A25 1.91280 -0.00065 -0.00333 0.00000 -0.00257 1.91023 A26 1.90338 0.00047 0.01091 0.00000 0.01067 1.91405 A27 1.90451 0.00069 -0.00720 0.00000 -0.00742 1.89709 A28 1.93592 0.00022 0.00038 0.00000 0.00019 1.93612 A29 1.93864 -0.00047 -0.00244 0.00000 -0.00266 1.93598 A30 1.86767 -0.00021 0.00184 0.00000 0.00195 1.86961 A31 1.91302 -0.00024 -0.01078 0.00000 -0.01085 1.90217 A32 1.91538 -0.00053 -0.00214 0.00000 -0.00158 1.91380 A33 1.94803 0.00246 0.00760 0.00000 0.00689 1.95492 A34 1.97178 0.00068 0.00523 0.00000 0.00502 1.97681 A35 1.88997 -0.00109 0.00052 0.00000 0.00049 1.89045 A36 1.82470 -0.00123 0.00056 0.00000 0.00099 1.82569 A37 1.91522 0.00044 0.00206 0.00000 0.00262 1.91784 A38 1.90063 -0.00021 0.01225 0.00000 0.01217 1.91281 A39 1.95690 -0.00014 0.00164 0.00000 0.00089 1.95779 A40 1.97560 -0.00020 -0.00860 0.00000 -0.00879 1.96681 A41 1.82583 -0.00059 -0.00414 0.00000 -0.00372 1.82210 A42 1.88978 0.00068 -0.00425 0.00000 -0.00419 1.88559 A43 1.91543 0.00057 0.00156 0.00000 0.00262 1.91805 A44 2.23576 0.00222 0.00311 0.00000 0.00348 2.23924 A45 2.12817 -0.00251 -0.00267 0.00000 -0.00230 2.12587 A46 1.91355 0.00110 0.00205 0.00000 0.00317 1.91671 A47 2.23688 0.00203 0.00360 0.00000 0.00383 2.24071 A48 2.12949 -0.00285 -0.00398 0.00000 -0.00375 2.12574 A49 1.94170 0.00030 -0.00050 0.00000 -0.00060 1.94110 D1 -1.00179 0.00055 -0.00391 0.00000 -0.00404 -1.00583 D2 3.12856 -0.00005 -0.00998 0.00000 -0.00985 3.11870 D3 1.00985 -0.00032 -0.00956 0.00000 -0.00916 1.00069 D4 2.10612 0.00078 0.02208 0.00000 0.02187 2.12799 D5 -0.04672 0.00017 0.01601 0.00000 0.01605 -0.03067 D6 -2.16542 -0.00009 0.01643 0.00000 0.01674 -2.14868 D7 -0.03026 0.00036 0.03451 0.00000 0.03450 0.00423 D8 -3.12988 -0.00041 0.00315 0.00000 0.00304 -3.12685 D9 -3.13731 0.00015 0.00783 0.00000 0.00795 -3.12936 D10 0.04626 -0.00062 -0.02353 0.00000 -0.02352 0.02274 D11 3.12976 -0.00047 -0.07304 0.00000 -0.07288 3.05689 D12 -1.11411 -0.00028 -0.07649 0.00000 -0.07641 -1.19053 D13 0.99457 -0.00031 -0.06207 0.00000 -0.06200 0.93257 D14 -0.98874 -0.00022 -0.06705 0.00000 -0.06698 -1.05572 D15 1.05057 -0.00004 -0.07050 0.00000 -0.07051 0.98005 D16 -3.12394 -0.00007 -0.05607 0.00000 -0.05610 3.10315 D17 1.09487 -0.00018 -0.06075 0.00000 -0.06086 1.03402 D18 3.13418 0.00001 -0.06420 0.00000 -0.06439 3.06979 D19 -1.04032 -0.00002 -0.04978 0.00000 -0.04998 -1.09030 D20 -0.91107 0.00006 -0.06082 0.00000 -0.06090 -0.97197 D21 -3.08237 0.00015 -0.05969 0.00000 -0.05983 3.14099 D22 1.10991 -0.00048 -0.06367 0.00000 -0.06331 1.04660 D23 1.11104 -0.00015 -0.05415 0.00000 -0.05398 1.05706 D24 -1.06026 -0.00005 -0.05302 0.00000 -0.05292 -1.11317 D25 3.13202 -0.00068 -0.05699 0.00000 -0.05640 3.07563 D26 -3.06432 0.00004 -0.05460 0.00000 -0.05461 -3.11894 D27 1.04757 0.00013 -0.05347 0.00000 -0.05355 0.99402 D28 -1.04334 -0.00049 -0.05744 0.00000 -0.05703 -1.10037 D29 1.02477 -0.00057 -0.01399 0.00000 -0.01387 1.01089 D30 -2.15769 0.00019 0.01654 0.00000 0.01677 -2.14092 D31 -3.09926 -0.00034 -0.01646 0.00000 -0.01661 -3.11587 D32 0.00147 0.00042 0.01407 0.00000 0.01404 0.01550 D33 -0.98544 -0.00044 -0.01092 0.00000 -0.01135 -0.99679 D34 2.11528 0.00032 0.01960 0.00000 0.01929 2.13457 D35 -0.92567 0.00071 -0.05360 0.00000 -0.05366 -0.97932 D36 -3.04796 0.00055 -0.05889 0.00000 -0.05904 -3.10699 D37 1.20068 0.00016 -0.06312 0.00000 -0.06316 1.13752 D38 -3.09179 0.00021 -0.05351 0.00000 -0.05349 3.13791 D39 1.06911 0.00005 -0.05880 0.00000 -0.05887 1.01023 D40 -0.96544 -0.00034 -0.06303 0.00000 -0.06300 -1.02843 D41 1.10062 0.00027 -0.04858 0.00000 -0.04841 1.05221 D42 -1.02167 0.00011 -0.05387 0.00000 -0.05379 -1.07547 D43 -3.05622 -0.00028 -0.05810 0.00000 -0.05791 -3.11413 D44 -3.11948 0.00018 -0.06250 0.00000 -0.06239 3.10132 D45 0.98873 -0.00016 -0.06037 0.00000 -0.06031 0.92842 D46 -1.02573 0.00023 -0.06421 0.00000 -0.06460 -1.09034 D47 1.13563 0.00017 -0.05545 0.00000 -0.05557 1.08006 D48 -1.03934 -0.00017 -0.05332 0.00000 -0.05349 -1.09284 D49 -3.05381 0.00022 -0.05716 0.00000 -0.05779 -3.11160 D50 -0.97729 0.00030 -0.05294 0.00000 -0.05288 -1.03017 D51 3.13092 -0.00004 -0.05081 0.00000 -0.05080 3.08012 D52 1.11646 0.00034 -0.05465 0.00000 -0.05510 1.06136 D53 -0.05161 0.00019 0.08299 0.00000 0.08299 0.03138 D54 2.05100 0.00049 0.09466 0.00000 0.09475 2.14575 D55 -2.15737 0.00006 0.09563 0.00000 0.09559 -2.06179 D56 -2.16823 -0.00028 0.09554 0.00000 0.09546 -2.07277 D57 -0.06562 0.00002 0.10722 0.00000 0.10722 0.04160 D58 2.00919 -0.00041 0.10818 0.00000 0.10806 2.11725 D59 2.03382 0.00035 0.10252 0.00000 0.10257 2.13639 D60 -2.14675 0.00064 0.11420 0.00000 0.11432 -2.03243 D61 -0.07194 0.00021 0.11517 0.00000 0.11516 0.04322 D62 -0.05524 -0.00030 0.08516 0.00000 0.08516 0.02991 D63 2.07186 -0.00039 0.09646 0.00000 0.09665 2.16851 D64 -2.15770 -0.00003 0.08454 0.00000 0.08488 -2.07283 D65 -2.19578 -0.00008 0.09702 0.00000 0.09682 -2.09897 D66 -0.06868 -0.00017 0.10832 0.00000 0.10832 0.03963 D67 1.98494 0.00019 0.09640 0.00000 0.09654 2.08148 D68 2.03622 0.00163 0.09334 0.00000 0.09302 2.12924 D69 -2.11986 0.00155 0.10464 0.00000 0.10452 -2.01534 D70 -0.06624 0.00191 0.09272 0.00000 0.09275 0.02651 D71 2.15061 -0.00187 -0.08156 0.00000 -0.08100 2.06961 D72 -1.07739 0.00166 -0.00137 0.00000 -0.00099 -1.07838 D73 -2.02532 -0.00136 -0.08992 0.00000 -0.08989 -2.11521 D74 1.02987 0.00217 -0.00973 0.00000 -0.00988 1.01998 D75 0.08120 -0.00177 -0.08326 0.00000 -0.08326 -0.00206 D76 3.13638 0.00176 -0.00307 0.00000 -0.00325 3.13314 D77 -2.04172 -0.00149 -0.07728 0.00000 -0.07776 -2.11948 D78 1.00630 0.00176 0.00829 0.00000 0.00781 1.01411 D79 0.03275 -0.00139 -0.07649 0.00000 -0.07641 -0.04367 D80 3.08076 0.00186 0.00909 0.00000 0.00916 3.08993 D81 2.14423 -0.00159 -0.09073 0.00000 -0.09069 2.05354 D82 -1.09094 0.00165 -0.00516 0.00000 -0.00511 -1.09605 D83 0.01890 0.00031 0.02613 0.00000 0.02593 0.04483 D84 -3.03594 -0.00299 -0.05305 0.00000 -0.05344 -3.08937 D85 -0.06425 0.00090 0.03758 0.00000 0.03769 -0.02656 D86 -3.12574 -0.00264 -0.03657 0.00000 -0.03651 3.12094 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.267580 0.001800 NO RMS Displacement 0.059120 0.001200 NO Predicted change in Energy=-3.123492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026939 -1.234237 0.997494 2 6 0 0.858948 -1.380895 -0.500349 3 6 0 -1.286428 -0.640782 0.752420 4 6 0 -0.081543 -0.848742 1.644322 5 1 0 1.974865 -1.437596 1.485656 6 1 0 -0.132820 -0.683167 2.716078 7 6 0 -0.277712 -2.406045 -0.769586 8 1 0 -0.468260 -2.456464 -1.847605 9 1 0 0.052474 -3.400294 -0.457009 10 6 0 -1.558245 -1.975427 0.005337 11 1 0 -2.405403 -1.849644 -0.677844 12 1 0 -1.845292 -2.734706 0.737568 13 1 0 -2.164291 -0.302905 1.306266 14 1 0 1.785089 -1.673442 -0.998484 15 6 0 -0.922084 0.413355 -0.339426 16 1 0 -1.775594 0.537975 -1.012861 17 6 0 0.364675 -0.015371 -1.063024 18 1 0 0.234306 -0.090625 -2.147571 19 6 0 1.348916 1.110858 -0.783863 20 6 0 -0.588772 1.767882 0.265112 21 8 0 0.724544 2.114147 -0.046615 22 8 0 -1.295587 2.488327 0.915097 23 8 0 2.502122 1.188869 -1.108768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514353 0.000000 3 C 2.400816 2.592265 0.000000 4 C 1.340047 2.401526 1.513434 0.000000 5 H 1.085458 2.278750 3.436361 2.144933 0.000000 6 H 2.145286 3.437417 2.277842 1.085682 2.554493 7 C 2.489542 1.554161 2.539718 2.879345 3.331383 8 H 3.438611 2.175644 3.275092 3.863661 4.256475 9 H 2.785133 2.174914 3.297011 3.308167 3.364776 10 C 2.866517 2.540080 1.553479 2.477164 3.868265 11 H 3.868651 3.302608 2.181538 3.434324 4.902781 12 H 3.250951 3.267745 2.167272 2.736763 4.103136 13 H 3.338663 3.683190 1.091581 2.179462 4.295615 14 H 2.179821 1.091540 3.683242 3.338993 2.502517 15 C 2.881076 2.533239 1.560794 2.496928 3.892204 16 H 3.877687 3.299324 2.178295 3.442879 4.920509 17 C 2.483940 1.557422 2.532413 2.867637 3.333347 18 H 3.439120 2.183646 3.320429 3.879813 4.247848 19 C 2.962494 2.555246 3.517592 3.432540 3.469459 20 C 3.487065 3.549171 2.554575 3.001037 4.282178 21 O 3.520409 3.526933 3.503156 3.505390 4.065223 22 O 4.388439 4.649343 3.133348 3.625149 5.141426 23 O 3.533262 3.110287 4.600517 4.290302 3.729256 6 7 8 9 10 6 H 0.000000 7 C 3.890907 0.000000 8 H 4.907576 1.095890 0.000000 9 H 4.181577 1.093278 1.759471 0.000000 10 C 3.324138 1.557467 2.202920 2.199641 0.000000 11 H 4.247824 2.201152 2.342882 2.914523 1.095552 12 H 3.325038 2.199282 2.942236 2.339131 1.093189 13 H 2.501808 3.505929 4.178664 4.197261 2.203869 14 H 4.296160 2.200965 2.532136 2.505428 3.503817 15 C 3.340869 2.923913 3.273594 3.937956 2.495965 16 H 4.253809 3.312112 3.372326 4.377301 2.720507 17 C 3.869763 2.492807 2.695975 3.452886 2.946326 18 H 4.913346 2.742658 2.486115 3.720883 3.376496 19 C 4.202816 3.874885 4.142398 4.705113 4.312724 20 C 3.496108 4.311499 4.724742 5.257632 3.875529 21 O 4.023993 4.686080 5.055376 5.570382 4.683849 22 O 3.828047 5.275330 5.724329 6.194820 4.563086 23 O 5.007683 4.556965 4.759990 5.242708 5.266933 11 12 13 14 15 11 H 0.000000 12 H 1.760809 0.000000 13 H 2.527297 2.517704 0.000000 14 H 4.206434 4.161710 4.773662 0.000000 15 C 2.726890 3.452900 2.182753 3.481072 0.000000 16 H 2.491911 3.712048 2.497302 4.191544 1.094315 17 C 3.344586 3.939653 3.477338 2.184249 1.537253 18 H 3.496042 4.431694 4.210382 2.496125 2.204681 19 C 4.782335 5.225522 4.325505 2.826418 2.416915 20 C 4.156417 4.698442 2.802574 4.367448 1.520298 21 O 5.089858 5.543499 4.002224 4.046807 2.385333 22 O 4.752593 5.254880 2.949345 5.520207 2.453333 23 O 5.788097 6.140310 5.461977 2.952817 3.594231 16 17 18 19 20 16 H 0.000000 17 C 2.211212 0.000000 18 H 2.392154 1.094943 0.000000 19 C 3.184839 1.521531 2.132045 0.000000 20 C 2.134111 2.419297 3.154765 2.299275 0.000000 21 O 3.109444 2.386931 3.084699 1.392826 1.393511 22 O 2.784116 3.596934 4.286199 3.431805 1.200462 23 O 4.328016 2.453766 2.803428 1.200638 3.431680 21 22 23 21 O 0.000000 22 O 2.268442 0.000000 23 O 2.268059 4.495244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973511 0.712359 1.446168 2 6 0 1.081901 1.289599 0.050350 3 6 0 1.034835 -1.300710 0.139373 4 6 0 0.946206 -0.626643 1.491506 5 1 0 0.930646 1.350394 2.323262 6 1 0 0.858188 -1.201658 2.408193 7 6 0 2.367061 0.725026 -0.616761 8 1 0 2.411562 1.066418 -1.657168 9 1 0 3.245287 1.132889 -0.109194 10 6 0 2.351087 -0.830394 -0.538552 11 1 0 2.430043 -1.273330 -1.537456 12 1 0 3.197760 -1.200637 0.045508 13 1 0 0.984153 -2.388848 0.209613 14 1 0 1.078618 2.381131 0.047679 15 6 0 -0.135099 -0.781521 -0.753811 16 1 0 -0.052746 -1.233958 -1.746809 17 6 0 -0.119964 0.755366 -0.783725 18 1 0 -0.068725 1.157532 -1.800847 19 6 0 -1.459152 1.158667 -0.184577 20 6 0 -1.495040 -1.140314 -0.176633 21 8 0 -2.208859 0.022014 0.108549 22 8 0 -1.955145 -2.230641 0.024858 23 8 0 -1.871853 2.263809 0.038742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815367 0.8961447 0.6631131 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2650387458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.012069 0.000191 -0.006051 Ang= -1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.021163 -0.000026 0.011066 Ang= 2.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758144054 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001715968 -0.000812201 0.000150435 2 6 0.000585228 -0.000376834 0.001224873 3 6 0.000450323 -0.000075824 0.000355871 4 6 0.001368197 0.001325647 -0.001396127 5 1 0.000645212 0.000289882 -0.000082696 6 1 -0.000383054 -0.000510731 0.000443705 7 6 -0.000470000 0.000746106 0.000784787 8 1 -0.000480191 -0.000328399 -0.000539526 9 1 0.000154715 -0.000473365 0.000281702 10 6 0.000613876 0.000021791 -0.000630224 11 1 -0.000693659 0.000008514 -0.000425244 12 1 -0.000269905 -0.000750588 0.000039859 13 1 -0.000783492 -0.000048453 0.000305416 14 1 0.000654010 0.000131462 -0.000427715 15 6 0.000489571 -0.000753439 0.002435566 16 1 -0.000402487 0.000706702 -0.000525770 17 6 0.000258070 0.000818508 0.000265525 18 1 0.000246475 -0.000150049 -0.000745794 19 6 0.004277629 0.000326186 -0.001124838 20 6 -0.002575396 0.003651090 -0.000073221 21 8 -0.000724921 -0.001784307 0.000192325 22 8 0.004343709 -0.002872083 -0.002290717 23 8 -0.005587943 0.000910386 0.001781809 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587943 RMS 0.001416774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789754 RMS 0.000767293 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00641 0.00694 0.00843 0.01350 Eigenvalues --- 0.01915 0.01945 0.02118 0.02892 0.03416 Eigenvalues --- 0.03898 0.03978 0.04463 0.04727 0.04852 Eigenvalues --- 0.04924 0.05016 0.05101 0.05223 0.05617 Eigenvalues --- 0.05695 0.06506 0.07622 0.07738 0.07913 Eigenvalues --- 0.08348 0.08575 0.08939 0.09544 0.10537 Eigenvalues --- 0.12244 0.15974 0.16008 0.16524 0.18699 Eigenvalues --- 0.21374 0.23427 0.24293 0.25020 0.25260 Eigenvalues --- 0.25451 0.25944 0.26271 0.28239 0.28619 Eigenvalues --- 0.29581 0.30804 0.31051 0.33806 0.36636 Eigenvalues --- 0.37181 0.37212 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37235 0.37238 0.37478 Eigenvalues --- 0.47476 0.80071 0.81369 RFO step: Lambda=-3.96908085D-04 EMin= 1.83524155D-03 Quartic linear search produced a step of -0.00455. Iteration 1 RMS(Cart)= 0.02325201 RMS(Int)= 0.00027977 Iteration 2 RMS(Cart)= 0.00035181 RMS(Int)= 0.00005156 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 -0.00047 0.00000 -0.00431 -0.00431 2.85740 R2 2.53232 -0.00060 0.00000 -0.00264 -0.00262 2.52971 R3 2.05122 0.00047 0.00000 0.00192 0.00192 2.05314 R4 2.93694 0.00071 0.00001 0.00221 0.00224 2.93918 R5 2.06271 0.00071 0.00000 0.00284 0.00284 2.06555 R6 2.94310 0.00050 -0.00001 0.00402 0.00398 2.94708 R7 2.85998 -0.00002 0.00000 -0.00256 -0.00254 2.85743 R8 2.93565 0.00081 0.00001 0.00202 0.00204 2.93769 R9 2.06279 0.00077 0.00000 0.00274 0.00274 2.06553 R10 2.94947 0.00015 0.00001 0.00105 0.00105 2.95052 R11 2.05164 0.00038 0.00000 0.00155 0.00156 2.05320 R12 2.07093 0.00063 0.00000 0.00256 0.00256 2.07350 R13 2.06600 0.00056 0.00000 0.00249 0.00249 2.06849 R14 2.94319 -0.00028 -0.00002 -0.00037 -0.00034 2.94284 R15 2.07029 0.00080 0.00000 0.00318 0.00318 2.07348 R16 2.06583 0.00062 0.00000 0.00267 0.00267 2.06850 R17 2.06796 0.00072 0.00000 0.00331 0.00331 2.07127 R18 2.90499 0.00047 0.00001 0.00163 0.00148 2.90646 R19 2.87295 -0.00020 -0.00001 0.00002 -0.00001 2.87294 R20 2.06914 0.00072 0.00001 0.00233 0.00234 2.07148 R21 2.87528 -0.00021 0.00001 -0.00173 -0.00175 2.87353 R22 2.63206 -0.00203 0.00000 -0.00873 -0.00866 2.62340 R23 2.26888 -0.00579 -0.00001 -0.00927 -0.00928 2.25960 R24 2.63335 -0.00218 0.00000 -0.00924 -0.00917 2.62419 R25 2.26854 -0.00552 0.00000 -0.00924 -0.00924 2.25930 A1 1.99712 0.00012 0.00000 0.00173 0.00168 1.99880 A2 2.12182 -0.00034 0.00000 -0.00248 -0.00252 2.11930 A3 2.16422 0.00022 0.00001 0.00087 0.00083 2.16505 A4 1.89269 -0.00010 0.00004 -0.00938 -0.00935 1.88334 A5 1.96407 0.00007 0.00000 0.00333 0.00332 1.96739 A6 1.88351 0.00007 -0.00004 0.00627 0.00623 1.88974 A7 1.94411 0.00025 0.00000 0.00213 0.00218 1.94628 A8 1.85839 -0.00018 -0.00001 0.00122 0.00115 1.85954 A9 1.91706 -0.00013 0.00002 -0.00359 -0.00353 1.91353 A10 1.88038 0.00005 -0.00002 0.00894 0.00888 1.88926 A11 1.96468 0.00015 0.00001 0.00284 0.00281 1.96749 A12 1.89570 -0.00021 0.00002 -0.01139 -0.01134 1.88437 A13 1.94896 -0.00013 0.00000 -0.00073 -0.00069 1.94827 A14 1.85946 0.00003 -0.00001 -0.00122 -0.00127 1.85819 A15 1.91093 0.00010 -0.00001 0.00104 0.00106 1.91200 A16 1.99722 0.00029 0.00001 0.00222 0.00213 1.99935 A17 2.16451 0.00006 0.00000 0.00046 0.00035 2.16485 A18 2.12141 -0.00035 0.00000 -0.00243 -0.00255 2.11886 A19 1.90490 0.00017 -0.00002 0.00786 0.00789 1.91279 A20 1.90652 -0.00008 0.00003 -0.00776 -0.00768 1.89884 A21 1.91002 0.00030 0.00001 0.00079 0.00062 1.91064 A22 1.86703 0.00003 -0.00001 -0.00019 -0.00021 1.86682 A23 1.93821 -0.00026 -0.00002 0.00017 0.00017 1.93838 A24 1.93639 -0.00016 0.00001 -0.00089 -0.00084 1.93554 A25 1.91023 -0.00027 -0.00001 0.00113 0.00093 1.91117 A26 1.91405 0.00012 0.00003 -0.00487 -0.00478 1.90927 A27 1.89709 0.00032 -0.00002 0.00755 0.00758 1.90468 A28 1.93612 0.00026 0.00000 0.00092 0.00097 1.93709 A29 1.93598 -0.00027 -0.00001 -0.00060 -0.00057 1.93541 A30 1.86961 -0.00016 0.00000 -0.00414 -0.00416 1.86546 A31 1.90217 -0.00011 -0.00003 0.00745 0.00743 1.90960 A32 1.91380 0.00002 -0.00001 0.00197 0.00185 1.91565 A33 1.95492 0.00088 0.00002 0.00006 0.00022 1.95514 A34 1.97681 0.00016 0.00001 -0.00227 -0.00224 1.97456 A35 1.89045 -0.00026 0.00000 -0.00586 -0.00588 1.88458 A36 1.82569 -0.00068 0.00000 -0.00193 -0.00199 1.82369 A37 1.91784 -0.00017 0.00000 -0.00097 -0.00108 1.91676 A38 1.91281 -0.00012 0.00003 -0.00648 -0.00643 1.90638 A39 1.95779 0.00048 0.00001 0.00014 0.00027 1.95806 A40 1.96681 0.00029 -0.00002 0.00727 0.00728 1.97409 A41 1.82210 -0.00035 -0.00001 -0.00051 -0.00058 1.82152 A42 1.88559 -0.00013 -0.00001 0.00106 0.00104 1.88664 A43 1.91805 0.00005 0.00000 -0.00101 -0.00113 1.91692 A44 2.23924 0.00138 0.00001 0.00615 0.00620 2.24544 A45 2.12587 -0.00143 -0.00001 -0.00508 -0.00504 2.12082 A46 1.91671 0.00030 0.00000 -0.00107 -0.00118 1.91553 A47 2.24071 0.00117 0.00001 0.00612 0.00616 2.24687 A48 2.12574 -0.00147 -0.00001 -0.00500 -0.00498 2.12077 A49 1.94110 0.00068 0.00000 0.00541 0.00538 1.94648 D1 -1.00583 0.00007 -0.00001 -0.01243 -0.01240 -1.01822 D2 3.11870 -0.00022 -0.00003 -0.01065 -0.01068 3.10802 D3 1.00069 -0.00015 -0.00003 -0.01255 -0.01264 0.98805 D4 2.12799 0.00029 0.00006 0.00376 0.00386 2.13184 D5 -0.03067 0.00000 0.00004 0.00554 0.00557 -0.02510 D6 -2.14868 0.00007 0.00004 0.00365 0.00361 -2.14507 D7 0.00423 0.00021 0.00009 0.01206 0.01217 0.01640 D8 -3.12685 -0.00018 0.00001 -0.01468 -0.01467 -3.14152 D9 -3.12936 -0.00002 0.00002 -0.00456 -0.00455 -3.13391 D10 0.02274 -0.00040 -0.00006 -0.03130 -0.03139 -0.00865 D11 3.05689 -0.00016 -0.00019 0.02790 0.02769 3.08458 D12 -1.19053 -0.00006 -0.00020 0.02774 0.02753 -1.16300 D13 0.93257 -0.00013 -0.00016 0.02225 0.02207 0.95464 D14 -1.05572 0.00003 -0.00017 0.02697 0.02679 -1.02892 D15 0.98005 0.00012 -0.00018 0.02681 0.02663 1.00668 D16 3.10315 0.00006 -0.00014 0.02132 0.02118 3.12432 D17 1.03402 -0.00010 -0.00016 0.02458 0.02445 1.05847 D18 3.06979 -0.00001 -0.00016 0.02442 0.02428 3.09407 D19 -1.09030 -0.00007 -0.00013 0.01893 0.01883 -1.07147 D20 -0.97197 0.00021 -0.00016 0.02201 0.02186 -0.95011 D21 3.14099 0.00003 -0.00015 0.01791 0.01778 -3.12442 D22 1.04660 -0.00004 -0.00016 0.02086 0.02063 1.06723 D23 1.05706 0.00004 -0.00014 0.01483 0.01465 1.07171 D24 -1.11317 -0.00014 -0.00014 0.01073 0.01057 -1.10260 D25 3.07563 -0.00021 -0.00015 0.01368 0.01342 3.08904 D26 -3.11894 0.00016 -0.00014 0.01611 0.01597 -3.10296 D27 0.99402 -0.00002 -0.00014 0.01201 0.01189 1.00591 D28 -1.10037 -0.00009 -0.00015 0.01497 0.01474 -1.08563 D29 1.01089 -0.00020 -0.00004 -0.01599 -0.01608 0.99482 D30 -2.14092 0.00018 0.00004 0.01004 0.01000 -2.13092 D31 -3.11587 -0.00023 -0.00004 -0.00868 -0.00869 -3.12455 D32 0.01550 0.00014 0.00004 0.01735 0.01739 0.03289 D33 -0.99679 -0.00015 -0.00003 -0.01341 -0.01336 -1.01016 D34 2.13457 0.00022 0.00005 0.01262 0.01271 2.14729 D35 -0.97932 0.00038 -0.00014 0.02745 0.02732 -0.95201 D36 -3.10699 0.00015 -0.00015 0.02869 0.02856 -3.07843 D37 1.13752 0.00009 -0.00016 0.03208 0.03192 1.16945 D38 3.13791 0.00025 -0.00014 0.01813 0.01798 -3.12730 D39 1.01023 0.00002 -0.00015 0.01937 0.01923 1.02946 D40 -1.02843 -0.00005 -0.00016 0.02275 0.02259 -1.00585 D41 1.05221 0.00018 -0.00013 0.01803 0.01787 1.07008 D42 -1.07547 -0.00005 -0.00014 0.01927 0.01912 -1.05635 D43 -3.11413 -0.00011 -0.00015 0.02265 0.02248 -3.09166 D44 3.10132 0.00001 -0.00016 0.02377 0.02359 3.12491 D45 0.92842 -0.00013 -0.00016 0.02032 0.02015 0.94857 D46 -1.09034 0.00017 -0.00016 0.02143 0.02133 -1.06901 D47 1.08006 0.00004 -0.00014 0.01960 0.01948 1.09954 D48 -1.09284 -0.00010 -0.00014 0.01614 0.01604 -1.07680 D49 -3.11160 0.00020 -0.00014 0.01726 0.01722 -3.09438 D50 -1.03017 0.00013 -0.00014 0.02060 0.02047 -1.00970 D51 3.08012 -0.00002 -0.00013 0.01715 0.01702 3.09714 D52 1.06136 0.00028 -0.00014 0.01826 0.01820 1.07956 D53 0.03138 -0.00004 0.00021 -0.03033 -0.03013 0.00126 D54 2.14575 0.00010 0.00024 -0.03508 -0.03485 2.11089 D55 -2.06179 -0.00010 0.00025 -0.04005 -0.03979 -2.10158 D56 -2.07277 -0.00028 0.00025 -0.04076 -0.04050 -2.11327 D57 0.04160 -0.00014 0.00028 -0.04550 -0.04523 -0.00363 D58 2.11725 -0.00034 0.00028 -0.05048 -0.05017 2.06708 D59 2.13639 -0.00005 0.00026 -0.04005 -0.03981 2.09658 D60 -2.03243 0.00009 0.00029 -0.04480 -0.04453 -2.07697 D61 0.04322 -0.00011 0.00030 -0.04977 -0.04947 -0.00625 D62 0.02991 -0.00016 0.00022 -0.02650 -0.02628 0.00363 D63 2.16851 -0.00023 0.00025 -0.03049 -0.03029 2.13822 D64 -2.07283 -0.00044 0.00022 -0.02588 -0.02572 -2.09855 D65 -2.09897 -0.00015 0.00025 -0.03597 -0.03567 -2.13464 D66 0.03963 -0.00022 0.00028 -0.03996 -0.03968 -0.00005 D67 2.08148 -0.00043 0.00025 -0.03535 -0.03511 2.04637 D68 2.12924 0.00050 0.00024 -0.02652 -0.02621 2.10303 D69 -2.01534 0.00044 0.00027 -0.03051 -0.03022 -2.04556 D70 0.02651 0.00022 0.00024 -0.02590 -0.02565 0.00086 D71 2.06961 -0.00028 -0.00021 0.02238 0.02208 2.09168 D72 -1.07838 0.00031 -0.00001 0.03327 0.03321 -1.04518 D73 -2.11521 -0.00004 -0.00023 0.02780 0.02757 -2.08764 D74 1.01998 0.00055 -0.00002 0.03869 0.03870 1.05868 D75 -0.00206 -0.00035 -0.00021 0.02115 0.02095 0.01890 D76 3.13314 0.00023 -0.00001 0.03204 0.03208 -3.11797 D77 -2.11948 0.00011 -0.00020 0.02488 0.02478 -2.09470 D78 1.01411 0.00023 0.00002 0.03414 0.03425 1.04836 D79 -0.04367 -0.00005 -0.00020 0.02349 0.02328 -0.02039 D80 3.08993 0.00007 0.00002 0.03274 0.03275 3.12267 D81 2.05354 0.00004 -0.00023 0.03216 0.03193 2.08547 D82 -1.09605 0.00016 -0.00001 0.04142 0.04140 -1.05465 D83 0.04483 -0.00016 0.00007 -0.01078 -0.01070 0.03413 D84 -3.08937 -0.00028 -0.00013 -0.01939 -0.01944 -3.10881 D85 -0.02656 0.00032 0.00010 -0.00700 -0.00695 -0.03351 D86 3.12094 -0.00023 -0.00009 -0.01710 -0.01718 3.10376 Item Value Threshold Converged? Maximum Force 0.005790 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.115241 0.001800 NO RMS Displacement 0.023232 0.001200 NO Predicted change in Energy=-2.101203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019089 -1.231198 1.002907 2 6 0 0.861541 -1.376081 -0.493940 3 6 0 -1.294564 -0.644618 0.750539 4 6 0 -0.090370 -0.842667 1.643346 5 1 0 1.968776 -1.424626 1.493935 6 1 0 -0.150837 -0.690487 2.717441 7 6 0 -0.267217 -2.413075 -0.757865 8 1 0 -0.445109 -2.496618 -1.837368 9 1 0 0.069015 -3.395885 -0.412648 10 6 0 -1.560650 -1.974149 -0.009858 11 1 0 -2.391725 -1.832213 -0.712066 12 1 0 -1.876469 -2.739728 0.705895 13 1 0 -2.178185 -0.311539 1.300987 14 1 0 1.792334 -1.661572 -0.990790 15 6 0 -0.922211 0.417342 -0.331776 16 1 0 -1.774975 0.566911 -1.003929 17 6 0 0.357645 -0.015814 -1.066553 18 1 0 0.221046 -0.108717 -2.150213 19 6 0 1.341215 1.115052 -0.809707 20 6 0 -0.570034 1.761230 0.285661 21 8 0 0.732148 2.105928 -0.051802 22 8 0 -1.246850 2.470542 0.969902 23 8 0 2.477230 1.213054 -1.169751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512072 0.000000 3 C 2.400158 2.594717 0.000000 4 C 1.338663 2.399720 1.512089 0.000000 5 H 1.086475 2.275955 3.436632 2.145013 0.000000 6 H 2.144929 3.436265 2.275724 1.086505 2.555129 7 C 2.480270 1.555349 2.541292 2.874591 3.323748 8 H 3.436907 2.183515 3.293742 3.869983 4.251305 9 H 2.755414 2.171247 3.283568 3.281987 3.336167 10 C 2.869272 2.541463 1.554560 2.484967 3.875592 11 H 3.864712 3.292321 2.180219 3.438517 4.903726 12 H 3.278435 3.285702 2.174877 2.769080 4.139615 13 H 3.340237 3.687132 1.093032 2.181348 4.298078 14 H 2.181275 1.093042 3.687189 3.339739 2.502226 15 C 2.875362 2.534647 1.561350 2.486100 3.883796 16 H 3.881672 3.314593 2.185579 3.439894 4.921505 17 C 2.489444 1.559527 2.535155 2.868442 3.337153 18 H 3.440786 2.181671 3.316418 3.876436 4.250411 19 C 2.982319 2.556471 3.532441 3.449576 3.485765 20 C 3.463290 3.535521 2.555222 2.975511 4.249136 21 O 3.511575 3.512352 3.509533 3.499183 4.047636 22 O 4.340328 4.624355 3.123238 3.573280 5.078109 23 O 3.580640 3.125826 4.622217 4.328056 3.783001 6 7 8 9 10 6 H 0.000000 7 C 3.880542 0.000000 8 H 4.908665 1.097247 0.000000 9 H 4.143063 1.094597 1.761486 0.000000 10 C 3.327690 1.557286 2.203905 2.199859 0.000000 11 H 4.252838 2.202959 2.344579 2.930863 1.097236 12 H 3.350151 2.199770 2.928494 2.338074 1.094602 13 H 2.502016 3.508150 4.198499 4.183257 2.205433 14 H 4.297662 2.204714 2.533801 2.512353 3.507483 15 C 3.334671 2.936295 3.314453 3.940783 2.496091 16 H 4.250585 3.348761 3.442147 4.410631 2.736988 17 C 3.877157 2.496518 2.719000 3.454820 2.937948 18 H 4.916382 2.736257 2.498742 3.721253 3.351925 19 C 4.234025 3.877812 4.158270 4.703691 4.313206 20 C 3.478534 4.313406 4.759425 5.243268 3.875785 21 O 4.033399 4.681736 5.075196 5.553369 4.680354 22 O 3.774552 5.272056 5.761617 6.169109 4.562201 23 O 5.063641 4.566229 4.769429 5.255000 5.273338 11 12 13 14 15 11 H 0.000000 12 H 1.760592 0.000000 13 H 2.531883 2.518187 0.000000 14 H 4.196803 4.183453 4.779106 0.000000 15 C 2.713778 3.457523 2.185098 3.482088 0.000000 16 H 2.494266 3.723931 2.499378 4.206187 1.096069 17 C 3.314212 3.943672 3.481828 2.184627 1.538035 18 H 3.444601 4.413518 4.208114 2.494908 2.211445 19 C 4.757179 5.244985 4.344694 2.818855 2.416260 20 C 4.150524 4.705528 2.813078 4.350366 1.520293 21 O 5.069861 5.555121 4.017987 4.024892 2.380465 22 O 4.759564 5.254810 2.952452 5.491386 2.452628 23 O 5.761063 6.172295 5.486512 2.960504 3.590481 16 17 18 19 20 16 H 0.000000 17 C 2.211687 0.000000 18 H 2.398862 1.096180 0.000000 19 C 3.169988 1.520605 2.132920 0.000000 20 C 2.131038 2.418048 3.171118 2.295703 0.000000 21 O 3.092052 2.381546 3.093414 1.388243 1.388660 22 O 2.792621 3.592147 4.306090 3.420884 1.195571 23 O 4.304212 2.452225 2.792624 1.195728 3.421190 21 22 23 21 O 0.000000 22 O 2.256825 0.000000 23 O 2.256622 4.475284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964466 0.671854 1.466695 2 6 0 1.061953 1.296644 0.093197 3 6 0 1.056992 -1.298062 0.098622 4 6 0 0.950310 -0.666733 1.468459 5 1 0 0.903612 1.282021 2.363590 6 1 0 0.884352 -1.273033 2.367650 7 6 0 2.363525 0.773713 -0.578786 8 1 0 2.432363 1.164926 -1.601608 9 1 0 3.225709 1.164097 -0.028893 10 6 0 2.360512 -0.783564 -0.574269 11 1 0 2.424150 -1.179631 -1.595547 12 1 0 3.224661 -1.173977 -0.027480 13 1 0 1.025460 -2.390090 0.133292 14 1 0 1.037487 2.388991 0.123539 15 6 0 -0.127897 -0.768470 -0.769355 16 1 0 -0.063559 -1.199097 -1.775232 17 6 0 -0.125716 0.769563 -0.769214 18 1 0 -0.060090 1.199763 -1.775311 19 6 0 -1.475512 1.148699 -0.180531 20 6 0 -1.478240 -1.147002 -0.182346 21 8 0 -2.202959 0.001736 0.106723 22 8 0 -1.921296 -2.236249 0.033598 23 8 0 -1.917810 2.239033 0.032324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866765 0.8955249 0.6637675 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.8495005297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008867 0.000248 -0.005909 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758255070 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001294805 0.001154974 0.000116656 2 6 -0.000259049 -0.000757321 -0.000451467 3 6 -0.000082115 0.001250065 -0.000766211 4 6 -0.000677215 -0.001478002 0.001368585 5 1 -0.000128971 0.000018200 -0.000086904 6 1 0.000021103 0.000066986 -0.000181644 7 6 0.000057393 -0.000199559 -0.000060524 8 1 -0.000057164 0.000094593 0.000289683 9 1 -0.000369401 0.000097410 -0.000153459 10 6 -0.000198569 -0.000217582 -0.000419598 11 1 0.000251497 -0.000114355 0.000057589 12 1 0.000219315 0.000226707 -0.000065123 13 1 0.000209172 -0.000250443 -0.000047701 14 1 -0.000195857 0.000016001 0.000193948 15 6 -0.001147153 -0.000636808 0.000731718 16 1 0.000150761 -0.000182020 0.000015999 17 6 0.000303684 -0.000690956 0.000022935 18 1 -0.000025648 0.000268382 0.000240996 19 6 -0.002649105 -0.000096328 -0.000618414 20 6 0.001430930 -0.001608606 -0.002157277 21 8 0.000725642 0.001010269 0.000844278 22 8 -0.002326203 0.002026788 0.002052606 23 8 0.003452146 0.000001606 -0.000926673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452146 RMS 0.000932722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003694304 RMS 0.000472715 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -1.11D-04 DEPred=-2.10D-04 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.2000D+00 7.1826D-01 Trust test= 5.28D-01 RLast= 2.39D-01 DXMaxT set to 7.18D-01 ITU= 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00641 0.00689 0.00845 0.01353 Eigenvalues --- 0.01916 0.02051 0.02205 0.02960 0.03464 Eigenvalues --- 0.03885 0.04015 0.04475 0.04713 0.04838 Eigenvalues --- 0.04927 0.05020 0.05101 0.05246 0.05601 Eigenvalues --- 0.05684 0.06514 0.07647 0.07759 0.07917 Eigenvalues --- 0.08417 0.08544 0.08952 0.09549 0.10586 Eigenvalues --- 0.12232 0.15951 0.16002 0.16505 0.18745 Eigenvalues --- 0.21721 0.23087 0.24393 0.25038 0.25366 Eigenvalues --- 0.25477 0.25949 0.26258 0.28271 0.28663 Eigenvalues --- 0.29560 0.30700 0.31027 0.35347 0.36661 Eigenvalues --- 0.37162 0.37206 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37245 0.37420 Eigenvalues --- 0.47767 0.80307 0.93685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.96931606D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69079 0.30921 Iteration 1 RMS(Cart)= 0.00334253 RMS(Int)= 0.00001790 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85740 0.00059 0.00133 0.00049 0.00182 2.85922 R2 2.52971 0.00070 0.00081 0.00048 0.00129 2.53100 R3 2.05314 -0.00016 -0.00059 0.00009 -0.00051 2.05263 R4 2.93918 0.00008 -0.00069 0.00043 -0.00027 2.93892 R5 2.06555 -0.00026 -0.00088 0.00010 -0.00078 2.06477 R6 2.94708 0.00022 -0.00123 0.00166 0.00044 2.94752 R7 2.85743 0.00063 0.00079 0.00131 0.00209 2.85953 R8 2.93769 0.00013 -0.00063 0.00132 0.00069 2.93838 R9 2.06553 -0.00027 -0.00085 0.00007 -0.00078 2.06475 R10 2.95052 -0.00034 -0.00032 -0.00146 -0.00179 2.94873 R11 2.05320 -0.00017 -0.00048 -0.00010 -0.00058 2.05262 R12 2.07350 -0.00028 -0.00079 -0.00014 -0.00093 2.07256 R13 2.06849 -0.00025 -0.00077 -0.00008 -0.00085 2.06764 R14 2.94284 -0.00044 0.00011 -0.00147 -0.00137 2.94147 R15 2.07348 -0.00024 -0.00098 0.00020 -0.00079 2.07269 R16 2.06850 -0.00027 -0.00083 0.00000 -0.00083 2.06767 R17 2.07127 -0.00015 -0.00102 0.00044 -0.00059 2.07068 R18 2.90646 0.00065 -0.00046 0.00134 0.00093 2.90740 R19 2.87294 0.00060 0.00000 0.00178 0.00179 2.87472 R20 2.07148 -0.00026 -0.00072 -0.00006 -0.00078 2.07070 R21 2.87353 0.00062 0.00054 0.00090 0.00146 2.87498 R22 2.62340 0.00120 0.00268 0.00037 0.00302 2.62642 R23 2.25960 0.00356 0.00287 0.00080 0.00367 2.26326 R24 2.62419 0.00115 0.00283 0.00031 0.00312 2.62731 R25 2.25930 0.00369 0.00286 0.00100 0.00385 2.26315 A1 1.99880 -0.00013 -0.00052 0.00000 -0.00054 1.99826 A2 2.11930 0.00005 0.00078 -0.00060 0.00019 2.11949 A3 2.16505 0.00009 -0.00026 0.00064 0.00039 2.16544 A4 1.88334 0.00018 0.00289 0.00012 0.00301 1.88635 A5 1.96739 -0.00010 -0.00103 0.00015 -0.00086 1.96653 A6 1.88974 0.00010 -0.00193 0.00057 -0.00137 1.88837 A7 1.94628 0.00000 -0.00067 0.00079 0.00010 1.94639 A8 1.85954 -0.00019 -0.00036 -0.00091 -0.00124 1.85830 A9 1.91353 0.00000 0.00109 -0.00078 0.00030 1.91383 A10 1.88926 -0.00007 -0.00275 0.00075 -0.00199 1.88727 A11 1.96749 -0.00013 -0.00087 0.00024 -0.00061 1.96687 A12 1.88437 0.00040 0.00350 0.00023 0.00372 1.88809 A13 1.94827 0.00001 0.00021 -0.00158 -0.00138 1.94689 A14 1.85819 -0.00022 0.00039 -0.00148 -0.00107 1.85712 A15 1.91200 0.00003 -0.00033 0.00178 0.00144 1.91343 A16 1.99935 -0.00020 -0.00066 0.00007 -0.00060 1.99876 A17 2.16485 0.00012 -0.00011 0.00044 0.00035 2.16520 A18 2.11886 0.00009 0.00079 -0.00045 0.00036 2.11922 A19 1.91279 0.00002 -0.00244 0.00149 -0.00097 1.91182 A20 1.89884 0.00019 0.00237 0.00126 0.00362 1.90246 A21 1.91064 0.00002 -0.00019 0.00063 0.00049 1.91113 A22 1.86682 0.00000 0.00006 -0.00017 -0.00011 1.86671 A23 1.93838 -0.00010 -0.00005 -0.00179 -0.00185 1.93653 A24 1.93554 -0.00012 0.00026 -0.00134 -0.00110 1.93444 A25 1.91117 0.00023 -0.00029 0.00011 -0.00012 1.91104 A26 1.90927 -0.00001 0.00148 0.00095 0.00241 1.91168 A27 1.90468 -0.00010 -0.00234 0.00100 -0.00137 1.90331 A28 1.93709 -0.00010 -0.00030 -0.00047 -0.00078 1.93630 A29 1.93541 -0.00012 0.00018 -0.00119 -0.00103 1.93438 A30 1.86546 0.00009 0.00129 -0.00035 0.00095 1.86640 A31 1.90960 -0.00009 -0.00230 0.00012 -0.00219 1.90742 A32 1.91565 0.00001 -0.00057 0.00085 0.00031 1.91596 A33 1.95514 0.00024 -0.00007 0.00458 0.00448 1.95962 A34 1.97456 -0.00007 0.00069 -0.00261 -0.00192 1.97264 A35 1.88458 -0.00003 0.00182 -0.00135 0.00047 1.88505 A36 1.82369 -0.00005 0.00062 -0.00155 -0.00092 1.82277 A37 1.91676 -0.00012 0.00033 -0.00092 -0.00056 1.91620 A38 1.90638 0.00004 0.00199 -0.00079 0.00119 1.90757 A39 1.95806 0.00017 -0.00008 0.00182 0.00171 1.95977 A40 1.97409 -0.00005 -0.00225 0.00047 -0.00179 1.97231 A41 1.82152 0.00023 0.00018 0.00088 0.00108 1.82260 A42 1.88664 -0.00027 -0.00032 -0.00133 -0.00165 1.88498 A43 1.91692 -0.00003 0.00035 0.00012 0.00049 1.91741 A44 2.24544 -0.00019 -0.00192 0.00125 -0.00069 2.24475 A45 2.12082 0.00023 0.00156 -0.00136 0.00017 2.12100 A46 1.91553 0.00017 0.00036 0.00128 0.00166 1.91720 A47 2.24687 -0.00041 -0.00191 0.00029 -0.00162 2.24525 A48 2.12077 0.00024 0.00154 -0.00158 -0.00004 2.12073 A49 1.94648 -0.00032 -0.00166 -0.00028 -0.00196 1.94452 D1 -1.01822 0.00040 0.00383 0.00691 0.01073 -1.00749 D2 3.10802 0.00033 0.00330 0.00571 0.00901 3.11704 D3 0.98805 0.00032 0.00391 0.00620 0.01013 0.99818 D4 2.13184 0.00004 -0.00119 0.00105 -0.00015 2.13169 D5 -0.02510 -0.00003 -0.00172 -0.00015 -0.00187 -0.02697 D6 -2.14507 -0.00004 -0.00112 0.00034 -0.00075 -2.14582 D7 0.01640 -0.00053 -0.00376 -0.01118 -0.01494 0.00146 D8 -3.14152 -0.00022 0.00454 -0.00726 -0.00272 3.13895 D9 -3.13391 -0.00016 0.00141 -0.00515 -0.00373 -3.13764 D10 -0.00865 0.00015 0.00971 -0.00123 0.00849 -0.00016 D11 3.08458 -0.00002 -0.00856 0.00592 -0.00264 3.08194 D12 -1.16300 0.00010 -0.00851 0.00727 -0.00125 -1.16425 D13 0.95464 0.00008 -0.00683 0.00679 -0.00004 0.95460 D14 -1.02892 -0.00001 -0.00828 0.00673 -0.00155 -1.03048 D15 1.00668 0.00010 -0.00823 0.00807 -0.00016 1.00652 D16 3.12432 0.00008 -0.00655 0.00759 0.00104 3.12537 D17 1.05847 -0.00012 -0.00756 0.00567 -0.00190 1.05657 D18 3.09407 -0.00001 -0.00751 0.00701 -0.00051 3.09357 D19 -1.07147 -0.00002 -0.00582 0.00653 0.00070 -1.07077 D20 -0.95011 -0.00013 -0.00676 0.00631 -0.00044 -0.95055 D21 -3.12442 -0.00001 -0.00550 0.00687 0.00137 -3.12305 D22 1.06723 0.00018 -0.00638 0.00791 0.00155 1.06878 D23 1.07171 0.00004 -0.00453 0.00627 0.00175 1.07346 D24 -1.10260 0.00015 -0.00327 0.00683 0.00356 -1.09904 D25 3.08904 0.00035 -0.00415 0.00786 0.00375 3.09279 D26 -3.10296 -0.00006 -0.00494 0.00625 0.00131 -3.10165 D27 1.00591 0.00005 -0.00368 0.00681 0.00313 1.00904 D28 -1.08563 0.00024 -0.00456 0.00784 0.00331 -1.08232 D29 0.99482 0.00023 0.00497 0.00538 0.01036 1.00518 D30 -2.13092 -0.00007 -0.00309 0.00157 -0.00150 -2.13242 D31 -3.12455 0.00010 0.00269 0.00406 0.00674 -3.11781 D32 0.03289 -0.00020 -0.00538 0.00025 -0.00512 0.02777 D33 -1.01016 0.00032 0.00413 0.00661 0.01072 -0.99944 D34 2.14729 0.00002 -0.00393 0.00280 -0.00114 2.14615 D35 -0.95201 -0.00011 -0.00845 0.00775 -0.00069 -0.95270 D36 -3.07843 -0.00013 -0.00883 0.00766 -0.00118 -3.07961 D37 1.16945 -0.00018 -0.00987 0.00697 -0.00290 1.16655 D38 -3.12730 0.00010 -0.00556 0.00797 0.00242 -3.12488 D39 1.02946 0.00009 -0.00595 0.00788 0.00193 1.03139 D40 -1.00585 0.00003 -0.00698 0.00720 0.00021 -1.00563 D41 1.07008 0.00020 -0.00553 0.00763 0.00212 1.07219 D42 -1.05635 0.00019 -0.00591 0.00754 0.00163 -1.05472 D43 -3.09166 0.00014 -0.00695 0.00685 -0.00009 -3.09175 D44 3.12491 -0.00010 -0.00729 0.00330 -0.00400 3.12091 D45 0.94857 0.00005 -0.00623 0.00593 -0.00030 0.94827 D46 -1.06901 -0.00005 -0.00659 0.00460 -0.00202 -1.07103 D47 1.09954 -0.00010 -0.00602 0.00306 -0.00297 1.09658 D48 -1.07680 0.00005 -0.00496 0.00570 0.00073 -1.07607 D49 -3.09438 -0.00005 -0.00532 0.00437 -0.00099 -3.09537 D50 -1.00970 0.00001 -0.00633 0.00484 -0.00148 -1.01118 D51 3.09714 0.00015 -0.00526 0.00748 0.00221 3.09936 D52 1.07956 0.00006 -0.00563 0.00615 0.00050 1.08006 D53 0.00126 -0.00006 0.00931 -0.01141 -0.00209 -0.00083 D54 2.11089 0.00002 0.01078 -0.01045 0.00033 2.11123 D55 -2.10158 -0.00001 0.01230 -0.01196 0.00035 -2.10123 D56 -2.11327 -0.00003 0.01252 -0.01253 -0.00001 -2.11328 D57 -0.00363 0.00004 0.01399 -0.01157 0.00241 -0.00121 D58 2.06708 0.00002 0.01551 -0.01308 0.00243 2.06951 D59 2.09658 0.00011 0.01231 -0.01028 0.00203 2.09861 D60 -2.07697 0.00019 0.01377 -0.00932 0.00445 -2.07251 D61 -0.00625 0.00016 0.01530 -0.01083 0.00446 -0.00179 D62 0.00363 0.00000 0.00813 -0.01026 -0.00213 0.00150 D63 2.13822 -0.00007 0.00937 -0.01162 -0.00224 2.13598 D64 -2.09855 -0.00027 0.00795 -0.01244 -0.00447 -2.10302 D65 -2.13464 0.00016 0.01103 -0.00921 0.00181 -2.13284 D66 -0.00005 0.00009 0.01227 -0.01057 0.00170 0.00165 D67 2.04637 -0.00011 0.01086 -0.01139 -0.00053 2.04583 D68 2.10303 0.00026 0.00811 -0.00531 0.00278 2.10581 D69 -2.04556 0.00020 0.00934 -0.00667 0.00267 -2.04289 D70 0.00086 -0.00001 0.00793 -0.00749 0.00044 0.00129 D71 2.09168 -0.00001 -0.00683 0.00186 -0.00495 2.08674 D72 -1.04518 0.00005 -0.01027 0.00566 -0.00460 -1.04977 D73 -2.08764 0.00001 -0.00852 0.00394 -0.00459 -2.09223 D74 1.05868 0.00006 -0.01196 0.00773 -0.00424 1.05444 D75 0.01890 -0.00012 -0.00648 -0.00058 -0.00707 0.01182 D76 -3.11797 -0.00006 -0.00992 0.00321 -0.00672 -3.12469 D77 -2.09470 0.00005 -0.00766 0.01314 0.00546 -2.08924 D78 1.04836 -0.00020 -0.01059 0.00657 -0.00404 1.04432 D79 -0.02039 0.00013 -0.00720 0.01351 0.00633 -0.01406 D80 3.12267 -0.00011 -0.01013 0.00694 -0.00317 3.11950 D81 2.08547 0.00006 -0.00987 0.01388 0.00401 2.08949 D82 -1.05465 -0.00018 -0.01280 0.00731 -0.00549 -1.06014 D83 0.03413 -0.00023 0.00331 -0.01475 -0.01143 0.02270 D84 -3.10881 0.00000 0.00601 -0.00872 -0.00272 -3.11154 D85 -0.03351 0.00022 0.00215 0.00955 0.01171 -0.02180 D86 3.10376 0.00016 0.00531 0.00608 0.01138 3.11514 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.015944 0.001800 NO RMS Displacement 0.003342 0.001200 NO Predicted change in Energy=-5.188350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021275 -1.227915 1.004837 2 6 0 0.861921 -1.376182 -0.492461 3 6 0 -1.294365 -0.645187 0.751721 4 6 0 -0.091592 -0.849571 1.646890 5 1 0 1.971021 -1.420851 1.495350 6 1 0 -0.152856 -0.698925 2.720846 7 6 0 -0.267061 -2.412459 -0.757411 8 1 0 -0.444799 -2.493394 -1.836635 9 1 0 0.065090 -3.396801 -0.414041 10 6 0 -1.560816 -1.973428 -0.011539 11 1 0 -2.390163 -1.831960 -0.715230 12 1 0 -1.876563 -2.739083 0.703492 13 1 0 -2.178273 -0.314462 1.302311 14 1 0 1.792500 -1.661584 -0.988857 15 6 0 -0.922042 0.417046 -0.328970 16 1 0 -1.774842 0.563701 -1.001214 17 6 0 0.357323 -0.016135 -1.065615 18 1 0 0.217355 -0.109122 -2.148419 19 6 0 1.341397 1.116570 -0.814291 20 6 0 -0.569259 1.763975 0.283805 21 8 0 0.736145 2.106934 -0.049758 22 8 0 -1.249664 2.477596 0.963556 23 8 0 2.479111 1.212312 -1.176020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513036 0.000000 3 C 2.401214 2.594593 0.000000 4 C 1.339347 2.400693 1.513196 0.000000 5 H 1.086206 2.276728 3.437642 2.145623 0.000000 6 H 2.145484 3.437120 2.276705 1.086200 2.556144 7 C 2.483641 1.555207 2.540883 2.872990 3.326745 8 H 3.438717 2.182312 3.291993 3.868056 4.253077 9 H 2.762530 2.173475 3.283062 3.280299 3.344058 10 C 2.873327 2.541190 1.554923 2.484363 3.879424 11 H 3.867999 3.291415 2.182006 3.439205 4.906690 12 H 3.282058 3.284372 2.173863 2.765208 4.143510 13 H 3.340658 3.686629 1.092621 2.181585 4.298604 14 H 2.181209 1.092630 3.686653 3.340109 2.502220 15 C 2.874269 2.534743 1.560403 2.489576 3.882760 16 H 3.879742 3.312777 2.182900 3.441384 4.919631 17 C 2.489179 1.559760 2.535052 2.872947 3.337033 18 H 3.441077 2.182454 3.314133 3.879186 4.251239 19 C 2.984680 2.558766 3.536018 3.460720 3.488463 20 C 3.464259 3.537152 2.559060 2.986099 4.250174 21 O 3.509229 3.513389 3.512764 3.507804 4.044446 22 O 4.346226 4.629296 3.130280 3.588609 5.084634 23 O 3.582754 3.127756 4.626620 4.339205 3.785225 6 7 8 9 10 6 H 0.000000 7 C 3.879113 0.000000 8 H 4.906729 1.096752 0.000000 9 H 4.141685 1.094146 1.760655 0.000000 10 C 3.327558 1.556560 2.201553 2.198083 0.000000 11 H 4.253932 2.201437 2.340830 2.927065 1.096819 12 H 3.347108 2.198049 2.926185 2.334842 1.094163 13 H 2.502472 3.506676 4.195910 4.180831 2.204455 14 H 4.298025 2.204353 2.533011 2.515022 3.506726 15 C 3.337427 2.935756 3.312322 3.940444 2.494627 16 H 4.251916 3.345201 3.436971 4.406324 2.731719 17 C 3.881207 2.495438 2.715637 3.455264 2.936210 18 H 4.918808 2.734031 2.494076 3.720227 3.347207 19 C 4.245705 3.878713 4.155421 4.707406 4.314550 20 C 3.489761 4.314864 4.757830 5.246236 3.877963 21 O 4.042204 4.683173 5.074503 5.556448 4.682611 22 O 3.792274 5.276351 5.761912 6.175346 4.567192 23 O 5.075987 4.566800 4.766332 5.258520 5.275033 11 12 13 14 15 11 H 0.000000 12 H 1.760520 0.000000 13 H 2.533411 2.515631 0.000000 14 H 4.195065 4.181754 4.778203 0.000000 15 C 2.713413 3.455176 2.185017 3.482082 0.000000 16 H 2.489899 3.718165 2.498030 4.204518 1.095759 17 C 3.311898 3.941374 3.482143 2.184749 1.538527 18 H 3.438220 4.408468 4.205798 2.497160 2.210311 19 C 4.756909 5.246426 4.349245 2.819948 2.418269 20 C 4.152651 4.707729 2.818897 4.351095 1.521238 21 O 5.072627 5.556754 4.023069 4.024863 2.383960 22 O 4.763543 5.260645 2.961868 5.495407 2.454348 23 O 5.761055 6.173977 5.492212 2.960700 3.594132 16 17 18 19 20 16 H 0.000000 17 C 2.210539 0.000000 18 H 2.395333 1.095766 0.000000 19 C 3.170417 1.521376 2.132061 0.000000 20 C 2.131985 2.418321 3.169064 2.296857 0.000000 21 O 3.097078 2.383882 3.095872 1.389842 1.390311 22 O 2.792692 3.594251 4.304375 3.424431 1.197610 23 O 4.306666 2.454233 2.794152 1.197668 3.424614 21 22 23 21 O 0.000000 22 O 2.260008 0.000000 23 O 2.259811 4.481349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962740 0.672739 1.468094 2 6 0 1.061810 1.296752 0.093295 3 6 0 1.059377 -1.297833 0.099394 4 6 0 0.960453 -0.666603 1.471081 5 1 0 0.901971 1.283351 2.364366 6 1 0 0.897741 -1.272783 2.370216 7 6 0 2.362302 0.774693 -0.581127 8 1 0 2.427080 1.164837 -1.604092 9 1 0 3.227373 1.163874 -0.035833 10 6 0 2.360385 -0.781863 -0.578057 11 1 0 2.422964 -1.175985 -1.599704 12 1 0 3.225508 -1.170965 -0.032755 13 1 0 1.031086 -2.389516 0.134709 14 1 0 1.036526 2.388670 0.123547 15 6 0 -0.127129 -0.770375 -0.765968 16 1 0 -0.060874 -1.200495 -1.771599 17 6 0 -0.126100 0.768151 -0.768273 18 1 0 -0.060921 1.194835 -1.775445 19 6 0 -1.477713 1.148987 -0.182873 20 6 0 -1.479822 -1.147869 -0.181260 21 8 0 -2.204132 0.001716 0.113348 22 8 0 -1.925110 -2.239437 0.029610 23 8 0 -1.919043 2.241908 0.029634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2845834 0.8940853 0.6627618 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.3257188245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000371 -0.000191 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758307506 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113541 0.000050788 0.000103247 2 6 0.000034495 -0.000028824 -0.000034776 3 6 0.000138855 0.000318406 -0.000215314 4 6 0.000009212 -0.000221051 0.000066328 5 1 0.000025292 0.000035495 -0.000031731 6 1 -0.000036400 0.000033759 0.000011023 7 6 -0.000034152 0.000066167 -0.000018212 8 1 0.000042689 0.000016540 -0.000052248 9 1 0.000037328 -0.000020458 -0.000019924 10 6 0.000017752 -0.000116102 -0.000088454 11 1 -0.000025434 0.000060436 0.000039467 12 1 -0.000012858 0.000030460 0.000060825 13 1 0.000007180 -0.000040189 0.000059880 14 1 0.000022457 -0.000018216 0.000027925 15 6 -0.000244293 0.000011806 0.000465835 16 1 -0.000004220 0.000061372 -0.000021015 17 6 0.000304382 -0.000072918 -0.000084810 18 1 -0.000016330 0.000048029 -0.000049153 19 6 0.000328223 -0.000208284 0.000065227 20 6 -0.000093465 0.000209041 -0.000043176 21 8 -0.000247081 -0.000128041 -0.000081975 22 8 0.000010600 -0.000113826 -0.000042853 23 8 -0.000150692 0.000025608 -0.000116118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465835 RMS 0.000123009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333999 RMS 0.000056165 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -5.24D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.2080D+00 1.3702D-01 Trust test= 1.01D+00 RLast= 4.57D-02 DXMaxT set to 7.18D-01 ITU= 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00644 0.00683 0.00845 0.01352 Eigenvalues --- 0.01925 0.02070 0.02187 0.02884 0.03509 Eigenvalues --- 0.03922 0.04012 0.04462 0.04706 0.04838 Eigenvalues --- 0.04920 0.05001 0.05047 0.05277 0.05514 Eigenvalues --- 0.05675 0.06491 0.07643 0.07789 0.08011 Eigenvalues --- 0.08330 0.08579 0.08770 0.09602 0.10576 Eigenvalues --- 0.12211 0.15927 0.16002 0.16540 0.18720 Eigenvalues --- 0.21678 0.22949 0.24398 0.25022 0.25346 Eigenvalues --- 0.25532 0.26041 0.26280 0.28040 0.28496 Eigenvalues --- 0.29867 0.30546 0.31092 0.35395 0.36637 Eigenvalues --- 0.37152 0.37215 0.37221 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37235 0.37241 0.37412 Eigenvalues --- 0.47736 0.80306 0.95049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.29143443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01747 -0.01603 -0.00144 Iteration 1 RMS(Cart)= 0.00118997 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85922 0.00009 0.00003 0.00029 0.00032 2.85954 R2 2.53100 0.00000 0.00002 -0.00016 -0.00014 2.53086 R3 2.05263 0.00000 -0.00001 0.00000 -0.00001 2.05262 R4 2.93892 -0.00005 0.00000 -0.00020 -0.00020 2.93871 R5 2.06477 0.00001 -0.00001 0.00002 0.00001 2.06479 R6 2.94752 -0.00005 0.00001 -0.00004 -0.00003 2.94749 R7 2.85953 0.00003 0.00003 -0.00022 -0.00019 2.85934 R8 2.93838 0.00003 0.00001 0.00031 0.00033 2.93870 R9 2.06475 0.00001 -0.00001 0.00003 0.00002 2.06477 R10 2.94873 -0.00019 -0.00003 -0.00077 -0.00080 2.94793 R11 2.05262 0.00002 -0.00001 0.00003 0.00002 2.05264 R12 2.07256 0.00004 -0.00001 0.00010 0.00008 2.07264 R13 2.06764 0.00002 -0.00001 0.00004 0.00003 2.06767 R14 2.94147 0.00004 -0.00002 0.00028 0.00025 2.94173 R15 2.07269 0.00000 -0.00001 -0.00001 -0.00002 2.07267 R16 2.06767 0.00002 -0.00001 0.00006 0.00005 2.06772 R17 2.07068 0.00002 -0.00001 0.00008 0.00007 2.07076 R18 2.90740 0.00033 0.00002 0.00104 0.00106 2.90845 R19 2.87472 -0.00013 0.00003 -0.00042 -0.00039 2.87434 R20 2.07070 0.00005 -0.00001 0.00009 0.00008 2.07078 R21 2.87498 -0.00015 0.00002 -0.00050 -0.00048 2.87451 R22 2.62642 0.00009 0.00004 0.00028 0.00032 2.62674 R23 2.26326 -0.00011 0.00005 -0.00012 -0.00007 2.26320 R24 2.62731 -0.00007 0.00004 -0.00017 -0.00013 2.62718 R25 2.26315 -0.00010 0.00005 -0.00009 -0.00004 2.26312 A1 1.99826 0.00002 -0.00001 0.00034 0.00034 1.99859 A2 2.11949 -0.00004 0.00000 -0.00041 -0.00041 2.11908 A3 2.16544 0.00002 0.00001 0.00007 0.00007 2.16551 A4 1.88635 0.00001 0.00004 0.00027 0.00031 1.88666 A5 1.96653 0.00001 -0.00001 -0.00004 -0.00005 1.96648 A6 1.88837 0.00003 -0.00001 0.00040 0.00039 1.88876 A7 1.94639 0.00000 0.00000 0.00016 0.00016 1.94655 A8 1.85830 -0.00006 -0.00002 -0.00100 -0.00102 1.85728 A9 1.91383 0.00001 0.00000 0.00016 0.00016 1.91399 A10 1.88727 -0.00003 -0.00002 -0.00034 -0.00037 1.88690 A11 1.96687 -0.00003 -0.00001 -0.00049 -0.00050 1.96637 A12 1.88809 0.00011 0.00005 0.00082 0.00087 1.88896 A13 1.94689 0.00001 -0.00003 -0.00027 -0.00029 1.94660 A14 1.85712 -0.00004 -0.00002 -0.00030 -0.00032 1.85680 A15 1.91343 -0.00001 0.00003 0.00062 0.00064 1.91408 A16 1.99876 -0.00001 -0.00001 -0.00016 -0.00017 1.99858 A17 2.16520 0.00005 0.00001 0.00041 0.00041 2.16562 A18 2.11922 -0.00004 0.00000 -0.00024 -0.00023 2.11899 A19 1.91182 -0.00003 -0.00001 -0.00042 -0.00042 1.91140 A20 1.90246 -0.00002 0.00005 -0.00010 -0.00005 1.90242 A21 1.91113 0.00000 0.00001 -0.00014 -0.00013 1.91099 A22 1.86671 -0.00001 0.00000 -0.00004 -0.00004 1.86667 A23 1.93653 0.00005 -0.00003 0.00043 0.00039 1.93693 A24 1.93444 0.00000 -0.00002 0.00026 0.00024 1.93468 A25 1.91104 0.00003 0.00000 0.00015 0.00015 1.91119 A26 1.91168 -0.00006 0.00004 -0.00063 -0.00060 1.91109 A27 1.90331 -0.00003 -0.00001 -0.00049 -0.00050 1.90281 A28 1.93630 0.00006 -0.00001 0.00050 0.00049 1.93679 A29 1.93438 0.00000 -0.00002 0.00035 0.00033 1.93471 A30 1.86640 0.00001 0.00001 0.00008 0.00009 1.86650 A31 1.90742 0.00001 -0.00003 -0.00002 -0.00005 1.90737 A32 1.91596 -0.00004 0.00001 -0.00012 -0.00011 1.91585 A33 1.95962 0.00008 0.00008 0.00131 0.00139 1.96100 A34 1.97264 0.00001 -0.00004 -0.00041 -0.00045 1.97220 A35 1.88505 -0.00007 0.00000 -0.00078 -0.00078 1.88427 A36 1.82277 0.00001 -0.00002 0.00005 0.00003 1.82281 A37 1.91620 -0.00002 -0.00001 -0.00003 -0.00005 1.91616 A38 1.90757 0.00001 0.00001 0.00024 0.00025 1.90782 A39 1.95977 0.00004 0.00003 0.00069 0.00072 1.96048 A40 1.97231 0.00001 -0.00002 -0.00028 -0.00030 1.97201 A41 1.82260 0.00000 0.00002 0.00014 0.00016 1.82276 A42 1.88498 -0.00005 -0.00003 -0.00075 -0.00078 1.88420 A43 1.91741 -0.00012 0.00001 -0.00060 -0.00059 1.91682 A44 2.24475 0.00001 0.00000 0.00015 0.00014 2.24489 A45 2.12100 0.00010 0.00000 0.00047 0.00046 2.12146 A46 1.91720 -0.00009 0.00003 -0.00046 -0.00043 1.91677 A47 2.24525 -0.00003 -0.00002 -0.00005 -0.00007 2.24519 A48 2.12073 0.00012 -0.00001 0.00050 0.00050 2.12122 A49 1.94452 0.00019 -0.00003 0.00085 0.00082 1.94535 D1 -1.00749 0.00004 0.00017 0.00074 0.00091 -1.00658 D2 3.11704 0.00003 0.00014 0.00037 0.00051 3.11755 D3 0.99818 -0.00001 0.00016 -0.00008 0.00008 0.99826 D4 2.13169 0.00003 0.00000 0.00177 0.00177 2.13346 D5 -0.02697 0.00002 -0.00002 0.00140 0.00137 -0.02560 D6 -2.14582 -0.00002 -0.00001 0.00095 0.00094 -2.14488 D7 0.00146 -0.00006 -0.00024 -0.00095 -0.00120 0.00027 D8 3.13895 -0.00002 -0.00007 0.00108 0.00101 3.13996 D9 -3.13764 -0.00004 -0.00007 -0.00201 -0.00208 -3.13973 D10 -0.00016 -0.00001 0.00010 0.00002 0.00013 -0.00004 D11 3.08194 0.00001 -0.00001 -0.00064 -0.00064 3.08130 D12 -1.16425 -0.00003 0.00002 -0.00098 -0.00096 -1.16521 D13 0.95460 -0.00004 0.00003 -0.00081 -0.00078 0.95382 D14 -1.03048 0.00002 0.00001 -0.00039 -0.00038 -1.03086 D15 1.00652 -0.00001 0.00004 -0.00073 -0.00070 1.00582 D16 3.12537 -0.00002 0.00005 -0.00056 -0.00051 3.12485 D17 1.05657 -0.00001 0.00000 -0.00073 -0.00073 1.05584 D18 3.09357 -0.00004 0.00003 -0.00107 -0.00105 3.09252 D19 -1.07077 -0.00005 0.00004 -0.00090 -0.00086 -1.07163 D20 -0.95055 0.00006 0.00002 0.00125 0.00128 -0.94927 D21 -3.12305 0.00005 0.00005 0.00147 0.00152 -3.12153 D22 1.06878 0.00008 0.00006 0.00182 0.00187 1.07065 D23 1.07346 0.00005 0.00005 0.00126 0.00131 1.07477 D24 -1.09904 0.00004 0.00008 0.00147 0.00155 -1.09749 D25 3.09279 0.00007 0.00008 0.00182 0.00191 3.09470 D26 -3.10165 0.00002 0.00005 0.00095 0.00099 -3.10066 D27 1.00904 0.00001 0.00007 0.00116 0.00123 1.01027 D28 -1.08232 0.00004 0.00008 0.00151 0.00159 -1.08073 D29 1.00518 0.00002 0.00016 0.00066 0.00082 1.00600 D30 -2.13242 -0.00002 -0.00001 -0.00132 -0.00133 -2.13375 D31 -3.11781 -0.00002 0.00011 -0.00026 -0.00015 -3.11797 D32 0.02777 -0.00005 -0.00006 -0.00224 -0.00230 0.02547 D33 -0.99944 0.00003 0.00017 0.00077 0.00094 -0.99850 D34 2.14615 0.00000 0.00000 -0.00121 -0.00121 2.14494 D35 -0.95270 -0.00002 0.00003 -0.00063 -0.00060 -0.95330 D36 -3.07961 -0.00006 0.00002 -0.00094 -0.00092 -3.08053 D37 1.16655 -0.00002 0.00000 -0.00041 -0.00041 1.16614 D38 -3.12488 0.00004 0.00007 0.00042 0.00049 -3.12439 D39 1.03139 0.00000 0.00006 0.00010 0.00016 1.03156 D40 -1.00563 0.00004 0.00004 0.00064 0.00067 -1.00496 D41 1.07219 0.00007 0.00006 0.00001 0.00007 1.07226 D42 -1.05472 0.00002 0.00006 -0.00031 -0.00025 -1.05497 D43 -3.09175 0.00007 0.00003 0.00023 0.00026 -3.09149 D44 3.12091 -0.00001 -0.00004 -0.00031 -0.00034 3.12057 D45 0.94827 -0.00002 0.00002 0.00030 0.00032 0.94859 D46 -1.07103 -0.00005 0.00000 -0.00047 -0.00048 -1.07151 D47 1.09658 -0.00001 -0.00002 -0.00016 -0.00018 1.09640 D48 -1.07607 -0.00001 0.00004 0.00045 0.00049 -1.07558 D49 -3.09537 -0.00005 0.00001 -0.00032 -0.00031 -3.09568 D50 -1.01118 0.00001 0.00000 0.00000 0.00000 -1.01118 D51 3.09936 0.00001 0.00006 0.00061 0.00067 3.10003 D52 1.08006 -0.00003 0.00003 -0.00017 -0.00013 1.07993 D53 -0.00083 0.00001 -0.00008 0.00058 0.00050 -0.00033 D54 2.11123 -0.00001 -0.00004 0.00022 0.00017 2.11140 D55 -2.10123 0.00004 -0.00005 0.00087 0.00082 -2.10042 D56 -2.11328 0.00002 -0.00006 0.00092 0.00087 -2.11241 D57 -0.00121 -0.00001 -0.00002 0.00056 0.00053 -0.00068 D58 2.06951 0.00004 -0.00003 0.00121 0.00118 2.07069 D59 2.09861 -0.00001 -0.00002 0.00053 0.00051 2.09912 D60 -2.07251 -0.00003 0.00001 0.00016 0.00018 -2.07233 D61 -0.00179 0.00002 0.00001 0.00082 0.00082 -0.00097 D62 0.00150 -0.00001 -0.00008 -0.00087 -0.00095 0.00055 D63 2.13598 0.00001 -0.00008 -0.00079 -0.00087 2.13511 D64 -2.10302 -0.00005 -0.00012 -0.00174 -0.00186 -2.10488 D65 -2.13284 0.00000 -0.00002 -0.00047 -0.00049 -2.13333 D66 0.00165 0.00001 -0.00003 -0.00039 -0.00042 0.00123 D67 2.04583 -0.00005 -0.00006 -0.00135 -0.00141 2.04443 D68 2.10581 0.00007 0.00001 0.00064 0.00065 2.10646 D69 -2.04289 0.00008 0.00000 0.00073 0.00073 -2.04216 D70 0.00129 0.00003 -0.00003 -0.00023 -0.00026 0.00103 D71 2.08674 -0.00001 -0.00005 0.00101 0.00095 2.08769 D72 -1.04977 0.00000 -0.00003 0.00089 0.00086 -1.04892 D73 -2.09223 0.00001 -0.00004 0.00126 0.00122 -2.09101 D74 1.05444 0.00001 -0.00002 0.00115 0.00113 1.05557 D75 0.01182 -0.00001 -0.00009 0.00043 0.00034 0.01217 D76 -3.12469 0.00000 -0.00007 0.00032 0.00025 -3.12444 D77 -2.08924 -0.00004 0.00013 -0.00043 -0.00030 -2.08955 D78 1.04432 0.00008 -0.00002 0.00220 0.00218 1.04649 D79 -0.01406 -0.00004 0.00014 -0.00003 0.00011 -0.01395 D80 3.11950 0.00007 -0.00001 0.00260 0.00259 3.12209 D81 2.08949 -0.00005 0.00012 -0.00065 -0.00053 2.08895 D82 -1.06014 0.00006 -0.00004 0.00198 0.00195 -1.05819 D83 0.02270 0.00004 -0.00022 0.00033 0.00012 0.02281 D84 -3.11154 -0.00006 -0.00008 -0.00208 -0.00215 -3.11369 D85 -0.02180 -0.00002 0.00019 -0.00049 -0.00030 -0.02210 D86 3.11514 -0.00003 0.00017 -0.00039 -0.00022 3.11492 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008189 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-2.090482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020805 -1.228717 1.006181 2 6 0 0.862423 -1.376504 -0.491438 3 6 0 -1.294279 -0.645280 0.752264 4 6 0 -0.092336 -0.851118 1.648044 5 1 0 1.970712 -1.420768 1.496717 6 1 0 -0.154176 -0.700007 2.721912 7 6 0 -0.266723 -2.412041 -0.757943 8 1 0 -0.443615 -2.491560 -1.837455 9 1 0 0.065069 -3.396889 -0.415625 10 6 0 -1.560656 -1.973152 -0.012014 11 1 0 -2.390052 -1.830628 -0.715420 12 1 0 -1.876825 -2.738844 0.702828 13 1 0 -2.178333 -0.315341 1.303106 14 1 0 1.793344 -1.661823 -0.987257 15 6 0 -0.921807 0.417008 -0.327708 16 1 0 -1.774487 0.563800 -1.000135 17 6 0 0.357715 -0.016670 -1.064958 18 1 0 0.217019 -0.109909 -2.147691 19 6 0 1.341508 1.116406 -0.815742 20 6 0 -0.569128 1.764420 0.283551 21 8 0 0.735828 2.107141 -0.051719 22 8 0 -1.249333 2.478291 0.963205 23 8 0 2.478171 1.213258 -1.180353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513205 0.000000 3 C 2.400934 2.594773 0.000000 4 C 1.339273 2.401037 1.513096 0.000000 5 H 1.086201 2.276626 3.437406 2.145593 0.000000 6 H 2.145657 3.437548 2.276476 1.086209 2.556510 7 C 2.483972 1.555099 2.541267 2.873267 3.327496 8 H 3.438832 2.181937 3.292267 3.868223 4.253502 9 H 2.763320 2.173357 3.283770 3.280923 3.345682 10 C 2.873125 2.541093 1.555095 2.484093 3.879686 11 H 3.867836 3.291656 2.181711 3.438735 4.906914 12 H 3.281579 3.284162 2.173664 2.764298 4.143805 13 H 3.340196 3.686822 1.092630 2.181152 4.298143 14 H 2.181329 1.092638 3.686829 3.340336 2.501939 15 C 2.874267 2.535146 1.559978 2.489932 3.882346 16 H 3.879701 3.313133 2.182516 3.441581 4.919279 17 C 2.489652 1.559745 2.535060 2.873888 3.336980 18 H 3.441615 2.182655 3.313666 3.879781 4.251529 19 C 2.986948 2.559159 3.536885 3.463713 3.490074 20 C 3.465394 3.537704 2.559725 2.988347 4.250645 21 O 3.511170 3.513568 3.513338 3.510890 4.045829 22 O 4.347101 4.629789 3.131009 3.590629 5.084878 23 O 3.587212 3.129235 4.628234 4.343845 3.789765 6 7 8 9 10 6 H 0.000000 7 C 3.879834 0.000000 8 H 4.907267 1.096796 0.000000 9 H 4.143112 1.094163 1.760676 0.000000 10 C 3.327678 1.556694 2.201991 2.198388 0.000000 11 H 4.253551 2.201903 2.341883 2.927571 1.096809 12 H 3.346801 2.198426 2.927162 2.335575 1.094188 13 H 2.501638 3.506897 4.196225 4.181248 2.204406 14 H 4.298355 2.204380 2.532842 2.514787 3.506757 15 C 3.337239 2.935601 3.311762 3.940490 2.494124 16 H 4.251618 3.344793 3.436211 4.405982 2.730976 17 C 3.881928 2.494390 2.713661 3.454440 2.935415 18 H 4.919251 2.732255 2.490973 3.718519 3.345582 19 C 4.248697 3.878103 4.153068 4.707358 4.314383 20 C 3.491589 4.314972 4.756867 5.246920 3.878135 21 O 4.045394 4.682613 5.072276 5.556680 4.682329 22 O 3.793943 5.276668 5.761276 6.176291 4.567638 23 O 5.081093 4.566801 4.763853 5.259404 5.275448 11 12 13 14 15 11 H 0.000000 12 H 1.760593 0.000000 13 H 2.532858 2.514878 0.000000 14 H 4.195617 4.181687 4.778389 0.000000 15 C 2.712550 3.454485 2.185120 3.482612 0.000000 16 H 2.488627 3.717259 2.498180 4.205114 1.095797 17 C 3.311018 3.940618 3.482596 2.184856 1.539087 18 H 3.436437 4.406920 4.205701 2.497968 2.210634 19 C 4.756008 5.246587 4.350713 2.819952 2.418662 20 C 4.151876 4.707999 2.820362 4.351479 1.521033 21 O 5.071257 5.556876 4.024463 4.024756 2.383374 22 O 4.762962 5.261183 2.963605 5.495701 2.454103 23 O 5.760296 6.175069 5.494290 2.961818 3.594561 16 17 18 19 20 16 H 0.000000 17 C 2.210754 0.000000 18 H 2.395176 1.095809 0.000000 19 C 3.169984 1.521124 2.131293 0.000000 20 C 2.131251 2.418636 3.168923 2.297586 0.000000 21 O 3.095655 2.383317 3.094765 1.390013 1.390242 22 O 2.792090 3.594563 4.304258 3.425178 1.197589 23 O 4.305738 2.454053 2.792726 1.197633 3.425322 21 22 23 21 O 0.000000 22 O 2.260240 0.000000 23 O 2.260222 4.482124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964640 0.670795 1.469291 2 6 0 1.061586 1.297002 0.095153 3 6 0 1.060120 -1.297769 0.098114 4 6 0 0.963698 -0.668477 1.470758 5 1 0 0.903442 1.280392 2.366219 6 1 0 0.901679 -1.276116 2.368967 7 6 0 2.361002 0.776540 -0.582320 8 1 0 2.423181 1.168141 -1.604936 9 1 0 3.226871 1.165908 -0.038393 10 6 0 2.359932 -0.780153 -0.580772 11 1 0 2.420879 -1.173740 -1.602714 12 1 0 3.225802 -1.169666 -0.036901 13 1 0 1.033125 -2.389520 0.132620 14 1 0 1.035723 2.388866 0.127137 15 6 0 -0.127352 -0.770212 -0.765091 16 1 0 -0.061900 -1.199187 -1.771305 17 6 0 -0.126580 0.768875 -0.766326 18 1 0 -0.061933 1.195987 -1.773398 19 6 0 -1.478282 1.149247 -0.181488 20 6 0 -1.479941 -1.148338 -0.181083 21 8 0 -2.204243 0.001168 0.113527 22 8 0 -1.924902 -2.240153 0.029079 23 8 0 -1.920831 2.241969 0.029305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841472 0.8937982 0.6625488 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2549311763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 -0.000261 -0.000170 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758309700 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012673 0.000046683 0.000002705 2 6 -0.000060773 0.000055628 -0.000009997 3 6 0.000043005 0.000090179 -0.000122491 4 6 0.000037365 0.000013369 -0.000000834 5 1 0.000015499 -0.000016515 -0.000009244 6 1 -0.000008574 -0.000011248 0.000008673 7 6 -0.000045822 -0.000005856 0.000041008 8 1 -0.000002274 0.000008588 -0.000009048 9 1 -0.000011468 -0.000024831 -0.000004865 10 6 -0.000012635 -0.000073551 -0.000045431 11 1 -0.000003772 -0.000000314 -0.000005989 12 1 0.000010240 0.000002083 0.000009727 13 1 -0.000014065 -0.000010020 0.000009899 14 1 0.000012654 -0.000017753 0.000022919 15 6 -0.000085101 -0.000039852 0.000179015 16 1 -0.000003289 0.000013428 -0.000025792 17 6 0.000160023 -0.000030382 0.000018188 18 1 -0.000015099 -0.000008567 -0.000019995 19 6 0.000016433 -0.000077277 -0.000011466 20 6 0.000036757 0.000001660 -0.000031848 21 8 -0.000020644 0.000086670 0.000019818 22 8 0.000050248 -0.000041255 -0.000037781 23 8 -0.000111380 0.000039133 0.000022829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179015 RMS 0.000047728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109230 RMS 0.000021859 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= -2.19D-06 DEPred=-2.09D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.2080D+00 3.0617D-02 Trust test= 1.05D+00 RLast= 1.02D-02 DXMaxT set to 7.18D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00193 0.00635 0.00670 0.00871 0.01356 Eigenvalues --- 0.01925 0.02045 0.02164 0.02795 0.03488 Eigenvalues --- 0.03769 0.03959 0.04502 0.04741 0.04809 Eigenvalues --- 0.04854 0.04938 0.05066 0.05275 0.05481 Eigenvalues --- 0.05684 0.06558 0.07602 0.07786 0.08035 Eigenvalues --- 0.08164 0.08676 0.08723 0.09965 0.10600 Eigenvalues --- 0.12223 0.15861 0.16011 0.16536 0.18736 Eigenvalues --- 0.21335 0.23203 0.24410 0.24920 0.25302 Eigenvalues --- 0.25772 0.26212 0.26485 0.28303 0.28447 Eigenvalues --- 0.29705 0.30892 0.31582 0.35461 0.36503 Eigenvalues --- 0.37123 0.37210 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37238 0.37263 0.37391 Eigenvalues --- 0.47804 0.80314 0.94960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.61169390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08985 -0.06042 -0.01476 -0.01467 Iteration 1 RMS(Cart)= 0.00054921 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85954 -0.00002 0.00002 -0.00006 -0.00004 2.85951 R2 2.53086 -0.00001 -0.00001 -0.00003 -0.00004 2.53082 R3 2.05262 0.00001 0.00001 0.00001 0.00003 2.05265 R4 2.93871 0.00005 0.00001 0.00012 0.00013 2.93884 R5 2.06479 0.00001 0.00002 -0.00001 0.00001 2.06479 R6 2.94749 -0.00004 0.00007 -0.00018 -0.00011 2.94738 R7 2.85934 0.00003 0.00001 0.00010 0.00010 2.85944 R8 2.93870 0.00006 0.00008 0.00016 0.00024 2.93894 R9 2.06477 0.00001 0.00002 0.00001 0.00003 2.06480 R10 2.94793 -0.00010 -0.00011 -0.00038 -0.00049 2.94744 R11 2.05264 0.00001 0.00001 0.00000 0.00001 2.05265 R12 2.07264 0.00001 0.00002 0.00000 0.00002 2.07266 R13 2.06767 0.00002 0.00001 0.00002 0.00004 2.06771 R14 2.94173 -0.00004 -0.00002 -0.00016 -0.00018 2.94154 R15 2.07267 0.00001 0.00002 -0.00002 0.00001 2.07268 R16 2.06772 0.00000 0.00002 -0.00002 0.00000 2.06772 R17 2.07076 0.00002 0.00004 0.00003 0.00006 2.07082 R18 2.90845 0.00004 0.00014 0.00017 0.00031 2.90876 R19 2.87434 -0.00001 0.00002 -0.00007 -0.00005 2.87428 R20 2.07078 0.00002 0.00002 0.00003 0.00005 2.07083 R21 2.87451 -0.00003 -0.00003 -0.00010 -0.00013 2.87438 R22 2.62674 0.00001 -0.00001 0.00011 0.00010 2.62685 R23 2.26320 -0.00011 -0.00003 -0.00006 -0.00010 2.26310 R24 2.62718 -0.00005 -0.00005 -0.00010 -0.00016 2.62702 R25 2.26312 -0.00007 -0.00003 -0.00002 -0.00005 2.26307 A1 1.99859 -0.00001 0.00004 -0.00010 -0.00007 1.99853 A2 2.11908 -0.00002 -0.00007 -0.00005 -0.00012 2.11895 A3 2.16551 0.00002 0.00003 0.00016 0.00019 2.16570 A4 1.88666 0.00002 -0.00002 0.00024 0.00022 1.88688 A5 1.96648 -0.00002 0.00002 -0.00027 -0.00025 1.96623 A6 1.88876 0.00000 0.00009 -0.00003 0.00006 1.88882 A7 1.94655 0.00000 0.00005 -0.00012 -0.00007 1.94648 A8 1.85728 0.00000 -0.00011 0.00001 -0.00010 1.85718 A9 1.91399 0.00001 -0.00003 0.00019 0.00016 1.91415 A10 1.88690 0.00001 0.00004 0.00000 0.00004 1.88694 A11 1.96637 0.00000 -0.00002 -0.00013 -0.00015 1.96622 A12 1.88896 0.00000 0.00002 0.00001 0.00003 1.88899 A13 1.94660 -0.00001 -0.00008 -0.00017 -0.00024 1.94636 A14 1.85680 0.00001 -0.00008 0.00026 0.00018 1.85698 A15 1.91408 0.00000 0.00012 0.00005 0.00017 1.91425 A16 1.99858 0.00000 0.00000 -0.00006 -0.00006 1.99852 A17 2.16562 0.00001 0.00005 0.00005 0.00011 2.16572 A18 2.11899 0.00000 -0.00005 0.00000 -0.00005 2.11894 A19 1.91140 0.00000 0.00005 -0.00023 -0.00018 1.91122 A20 1.90242 0.00001 -0.00001 0.00026 0.00025 1.90267 A21 1.91099 0.00000 0.00001 0.00001 0.00002 1.91101 A22 1.86667 0.00000 -0.00001 -0.00003 -0.00004 1.86663 A23 1.93693 0.00000 -0.00002 -0.00002 -0.00004 1.93689 A24 1.93468 -0.00001 -0.00002 0.00001 -0.00001 1.93467 A25 1.91119 -0.00001 0.00002 -0.00014 -0.00012 1.91107 A26 1.91109 0.00000 -0.00005 0.00004 -0.00001 1.91108 A27 1.90281 0.00001 0.00003 -0.00013 -0.00011 1.90271 A28 1.93679 0.00001 0.00004 0.00007 0.00010 1.93690 A29 1.93471 0.00000 -0.00001 0.00004 0.00003 1.93474 A30 1.86650 0.00000 -0.00002 0.00013 0.00011 1.86660 A31 1.90737 -0.00001 0.00004 0.00007 0.00011 1.90747 A32 1.91585 0.00000 0.00003 -0.00004 -0.00001 1.91583 A33 1.96100 0.00004 0.00026 0.00017 0.00043 1.96144 A34 1.97220 0.00000 -0.00013 -0.00012 -0.00025 1.97195 A35 1.88427 -0.00001 -0.00014 -0.00003 -0.00017 1.88409 A36 1.82281 -0.00002 -0.00005 -0.00005 -0.00010 1.82271 A37 1.91616 -0.00001 -0.00004 -0.00011 -0.00015 1.91601 A38 1.90782 -0.00001 -0.00004 -0.00004 -0.00008 1.90774 A39 1.96048 0.00005 0.00012 0.00054 0.00066 1.96114 A40 1.97201 0.00000 0.00003 -0.00021 -0.00018 1.97183 A41 1.82276 -0.00003 0.00004 -0.00012 -0.00008 1.82268 A42 1.88420 0.00000 -0.00010 -0.00004 -0.00015 1.88406 A43 1.91682 0.00004 -0.00006 0.00020 0.00014 1.91696 A44 2.24489 0.00002 0.00008 -0.00001 0.00008 2.24497 A45 2.12146 -0.00007 -0.00003 -0.00019 -0.00021 2.12125 A46 1.91677 0.00005 -0.00001 0.00019 0.00018 1.91694 A47 2.24519 -0.00002 0.00004 -0.00014 -0.00010 2.24508 A48 2.12122 -0.00004 -0.00003 -0.00005 -0.00008 2.12115 A49 1.94535 -0.00005 0.00010 -0.00024 -0.00014 1.94520 D1 -1.00658 0.00001 0.00022 0.00010 0.00032 -1.00626 D2 3.11755 0.00001 0.00015 0.00027 0.00042 3.11797 D3 0.99826 0.00001 0.00012 0.00023 0.00034 0.99861 D4 2.13346 -0.00001 0.00021 -0.00073 -0.00052 2.13294 D5 -0.02560 0.00000 0.00015 -0.00057 -0.00042 -0.02602 D6 -2.14488 0.00000 0.00012 -0.00061 -0.00050 -2.14538 D7 0.00027 -0.00001 -0.00037 -0.00008 -0.00045 -0.00018 D8 3.13996 -0.00002 -0.00020 -0.00059 -0.00080 3.13916 D9 -3.13973 0.00001 -0.00036 0.00078 0.00042 -3.13931 D10 -0.00004 0.00000 -0.00020 0.00027 0.00007 0.00003 D11 3.08130 0.00000 0.00027 -0.00042 -0.00015 3.08115 D12 -1.16521 0.00001 0.00028 -0.00043 -0.00015 -1.16536 D13 0.95382 0.00000 0.00025 -0.00025 0.00000 0.95382 D14 -1.03086 -0.00001 0.00031 -0.00068 -0.00036 -1.03122 D15 1.00582 -0.00001 0.00032 -0.00069 -0.00037 1.00546 D16 3.12485 -0.00001 0.00030 -0.00051 -0.00021 3.12464 D17 1.05584 0.00000 0.00024 -0.00051 -0.00027 1.05557 D18 3.09252 0.00000 0.00025 -0.00053 -0.00028 3.09224 D19 -1.07163 0.00000 0.00022 -0.00034 -0.00012 -1.07176 D20 -0.94927 -0.00002 0.00042 -0.00024 0.00018 -0.94909 D21 -3.12153 -0.00001 0.00044 0.00013 0.00057 -3.12097 D22 1.07065 -0.00003 0.00052 -0.00014 0.00038 1.07103 D23 1.07477 0.00000 0.00038 0.00003 0.00041 1.07518 D24 -1.09749 0.00001 0.00040 0.00040 0.00080 -1.09669 D25 3.09470 -0.00001 0.00048 0.00013 0.00061 3.09531 D26 -3.10066 0.00000 0.00036 -0.00001 0.00035 -3.10030 D27 1.01027 0.00001 0.00038 0.00036 0.00074 1.01101 D28 -1.08073 -0.00001 0.00046 0.00010 0.00055 -1.08018 D29 1.00600 0.00000 0.00014 0.00021 0.00035 1.00635 D30 -2.13375 0.00001 -0.00002 0.00071 0.00069 -2.13306 D31 -3.11797 -0.00001 0.00006 -0.00009 -0.00003 -3.11800 D32 0.02547 0.00000 -0.00010 0.00041 0.00031 0.02578 D33 -0.99850 -0.00001 0.00020 -0.00010 0.00011 -0.99839 D34 2.14494 0.00000 0.00004 0.00040 0.00045 2.14538 D35 -0.95330 0.00000 0.00033 -0.00038 -0.00006 -0.95335 D36 -3.08053 0.00000 0.00030 -0.00040 -0.00010 -3.08063 D37 1.16614 0.00000 0.00035 -0.00051 -0.00016 1.16598 D38 -3.12439 0.00001 0.00038 -0.00011 0.00027 -3.12413 D39 1.03156 0.00001 0.00035 -0.00013 0.00022 1.03178 D40 -1.00496 0.00000 0.00040 -0.00024 0.00016 -1.00480 D41 1.07226 0.00001 0.00033 -0.00024 0.00009 1.07235 D42 -1.05497 0.00001 0.00031 -0.00026 0.00004 -1.05493 D43 -3.09149 0.00000 0.00035 -0.00037 -0.00002 -3.09151 D44 3.12057 0.00000 0.00020 -0.00005 0.00014 3.12071 D45 0.94859 0.00001 0.00032 0.00008 0.00039 0.94899 D46 -1.07151 0.00001 0.00021 0.00006 0.00027 -1.07124 D47 1.09640 -0.00001 0.00018 -0.00019 -0.00001 1.09639 D48 -1.07558 -0.00001 0.00030 -0.00006 0.00024 -1.07534 D49 -3.09568 0.00000 0.00020 -0.00008 0.00012 -3.09556 D50 -1.01118 0.00000 0.00026 -0.00017 0.00008 -1.01110 D51 3.10003 0.00000 0.00038 -0.00004 0.00034 3.10036 D52 1.07993 0.00001 0.00027 -0.00006 0.00021 1.08014 D53 -0.00033 0.00000 -0.00046 0.00044 -0.00002 -0.00035 D54 2.11140 0.00000 -0.00049 0.00044 -0.00004 2.11136 D55 -2.10042 0.00001 -0.00050 0.00067 0.00017 -2.10024 D56 -2.11241 0.00000 -0.00052 0.00074 0.00022 -2.11219 D57 -0.00068 0.00000 -0.00054 0.00074 0.00020 -0.00048 D58 2.07069 0.00001 -0.00056 0.00097 0.00042 2.07110 D59 2.09912 0.00001 -0.00048 0.00078 0.00030 2.09942 D60 -2.07233 0.00001 -0.00051 0.00078 0.00027 -2.07206 D61 -0.00097 0.00001 -0.00052 0.00101 0.00049 -0.00048 D62 0.00055 0.00000 -0.00053 0.00005 -0.00048 0.00007 D63 2.13511 -0.00002 -0.00059 -0.00023 -0.00082 2.13429 D64 -2.10488 -0.00004 -0.00068 -0.00046 -0.00114 -2.10601 D65 -2.13333 0.00001 -0.00051 0.00008 -0.00044 -2.13377 D66 0.00123 -0.00001 -0.00057 -0.00020 -0.00077 0.00046 D67 2.04443 -0.00003 -0.00066 -0.00043 -0.00109 2.04334 D68 2.10646 0.00003 -0.00024 0.00021 -0.00004 2.10642 D69 -2.04216 0.00002 -0.00030 -0.00007 -0.00037 -2.04254 D70 0.00103 0.00000 -0.00039 -0.00030 -0.00069 0.00034 D71 2.08769 0.00001 0.00026 0.00071 0.00098 2.08867 D72 -1.04892 0.00000 0.00043 0.00050 0.00093 -1.04799 D73 -2.09101 0.00002 0.00038 0.00088 0.00126 -2.08975 D74 1.05557 0.00001 0.00054 0.00067 0.00121 1.05678 D75 0.01217 0.00001 0.00013 0.00070 0.00083 0.01300 D76 -3.12444 0.00000 0.00030 0.00049 0.00078 -3.12366 D77 -2.08955 0.00000 0.00050 -0.00025 0.00025 -2.08930 D78 1.04649 0.00002 0.00058 0.00046 0.00104 1.04754 D79 -0.01395 0.00000 0.00054 -0.00018 0.00036 -0.01359 D80 3.12209 0.00002 0.00062 0.00054 0.00116 3.12325 D81 2.08895 -0.00002 0.00054 -0.00051 0.00003 2.08899 D82 -1.05819 0.00000 0.00062 0.00021 0.00083 -1.05736 D83 0.02281 0.00001 -0.00048 0.00065 0.00016 0.02298 D84 -3.11369 -0.00001 -0.00056 -0.00001 -0.00057 -3.11425 D85 -0.02210 -0.00001 0.00022 -0.00085 -0.00064 -0.02274 D86 3.11492 0.00000 0.00006 -0.00066 -0.00059 3.11433 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003746 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.650418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020741 -1.228598 1.006625 2 6 0 0.862507 -1.376516 -0.490977 3 6 0 -1.294295 -0.645286 0.752163 4 6 0 -0.092577 -0.851284 1.648301 5 1 0 1.970536 -1.421131 1.497221 6 1 0 -0.154899 -0.700769 2.722231 7 6 0 -0.266654 -2.412048 -0.757844 8 1 0 -0.443231 -2.491252 -1.837443 9 1 0 0.064844 -3.397082 -0.415712 10 6 0 -1.560700 -1.973203 -0.012285 11 1 0 -2.389961 -1.830548 -0.715828 12 1 0 -1.877000 -2.738836 0.702561 13 1 0 -2.178488 -0.315607 1.302966 14 1 0 1.793575 -1.662012 -0.986423 15 6 0 -0.921618 0.417040 -0.327323 16 1 0 -1.774128 0.564117 -0.999959 17 6 0 0.357952 -0.016796 -1.064741 18 1 0 0.216849 -0.110442 -2.147413 19 6 0 1.341347 1.116751 -0.816519 20 6 0 -0.568697 1.764467 0.283698 21 8 0 0.735786 2.107683 -0.052556 22 8 0 -1.248549 2.478073 0.963940 23 8 0 2.477506 1.214352 -1.182336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513185 0.000000 3 C 2.400916 2.594588 0.000000 4 C 1.339250 2.400951 1.513151 0.000000 5 H 1.086215 2.276543 3.437465 2.145690 0.000000 6 H 2.145702 3.437507 2.276504 1.086215 2.556765 7 C 2.484209 1.555168 2.541184 2.873295 3.327499 8 H 3.438929 2.181870 3.292105 3.868186 4.253400 9 H 2.763893 2.173619 3.283834 3.281162 3.345947 10 C 2.873404 2.541084 1.555221 2.484277 3.879821 11 H 3.868085 3.291694 2.181817 3.438901 4.907050 12 H 3.281795 3.284106 2.173697 2.764317 4.143835 13 H 3.340126 3.686653 1.092644 2.181108 4.298176 14 H 2.181138 1.092641 3.686646 3.340153 2.501565 15 C 2.874075 2.535099 1.559717 2.489788 3.882317 16 H 3.879627 3.313150 2.182390 3.441548 4.919311 17 C 2.489642 1.559686 2.534967 2.874012 3.337100 18 H 3.441580 2.182567 3.313179 3.879695 4.251668 19 C 2.987860 2.559618 3.537252 3.464771 3.491435 20 C 3.465166 3.537547 2.559856 2.988475 4.250691 21 O 3.511956 3.513959 3.513921 3.512062 4.047090 22 O 4.346367 4.629383 3.130865 3.590158 5.084356 23 O 3.589111 3.130303 4.628933 4.345651 3.792468 6 7 8 9 10 6 H 0.000000 7 C 3.879676 0.000000 8 H 4.907096 1.096807 0.000000 9 H 4.143076 1.094183 1.760678 0.000000 10 C 3.327603 1.556599 2.201888 2.198312 0.000000 11 H 4.253487 2.201895 2.341860 2.927485 1.096813 12 H 3.346403 2.198361 2.927219 2.335505 1.094188 13 H 2.501514 3.506725 4.196036 4.181134 2.204353 14 H 4.298216 2.204392 2.532820 2.514894 3.506700 15 C 3.337235 2.935654 3.311718 3.940615 2.494180 16 H 4.251651 3.344945 3.436269 4.406161 2.731125 17 C 3.882267 2.494303 2.713281 3.454488 2.935373 18 H 4.919361 2.731678 2.489989 3.718050 3.344896 19 C 4.250281 3.878341 4.152673 4.707950 4.314682 20 C 3.492142 4.315010 4.756692 5.247107 3.878382 21 O 4.047241 4.682978 5.072091 5.557381 4.682851 22 O 3.793770 5.276546 5.761117 6.176235 4.567746 23 O 5.083590 4.567426 4.763546 5.260606 5.276043 11 12 13 14 15 11 H 0.000000 12 H 1.760666 0.000000 13 H 2.532844 2.514642 0.000000 14 H 4.195665 4.181548 4.778222 0.000000 15 C 2.712678 3.454414 2.185026 3.482692 0.000000 16 H 2.488855 3.717346 2.498176 4.205275 1.095830 17 C 3.310961 3.940542 3.482651 2.184922 1.539252 18 H 3.435646 4.406247 4.205336 2.498266 2.210672 19 C 4.755983 5.246992 4.351220 2.820443 2.418661 20 C 4.152130 4.708168 2.820823 4.351356 1.521006 21 O 5.071478 5.557482 4.025266 4.025124 2.383434 22 O 4.763261 5.261123 2.963844 5.495338 2.453997 23 O 5.760320 6.175942 5.495069 2.963041 3.594551 16 17 18 19 20 16 H 0.000000 17 C 2.210751 0.000000 18 H 2.394926 1.095837 0.000000 19 C 3.169423 1.521055 2.131145 0.000000 20 C 2.131121 2.418649 3.169017 2.297451 0.000000 21 O 3.095131 2.383419 3.094802 1.390068 1.390158 22 O 2.792196 3.594546 4.304453 3.425025 1.197564 23 O 4.304935 2.453990 2.792315 1.197583 3.425089 21 22 23 21 O 0.000000 22 O 2.260097 0.000000 23 O 2.260095 4.481849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964754 0.669882 1.469952 2 6 0 1.061237 1.297164 0.096293 3 6 0 1.060783 -1.297423 0.097041 4 6 0 0.964651 -0.669368 1.470333 5 1 0 0.904008 1.278890 2.367326 6 1 0 0.903781 -1.277874 2.368040 7 6 0 2.360687 0.777811 -0.582124 8 1 0 2.422091 1.170310 -1.604455 9 1 0 3.226772 1.167066 -0.038421 10 6 0 2.360282 -0.778787 -0.581952 11 1 0 2.420989 -1.171550 -1.604229 12 1 0 3.226407 -1.168438 -0.038586 13 1 0 1.034511 -2.389231 0.130772 14 1 0 1.035100 2.388991 0.129399 15 6 0 -0.127153 -0.769851 -0.765045 16 1 0 -0.062086 -1.197991 -1.771676 17 6 0 -0.126860 0.769400 -0.765398 18 1 0 -0.062091 1.196935 -1.772313 19 6 0 -1.478979 1.148876 -0.181120 20 6 0 -1.479562 -1.148575 -0.181080 21 8 0 -2.204649 0.000394 0.113300 22 8 0 -1.923861 -2.240614 0.029182 23 8 0 -1.922555 2.241235 0.029113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842308 0.8936009 0.6624688 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2361201403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000058 -0.000200 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758309973 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002400 -0.000016428 0.000001824 2 6 -0.000003842 0.000054457 -0.000016354 3 6 -0.000010383 0.000028841 -0.000029882 4 6 0.000006823 0.000013418 0.000000164 5 1 0.000004719 0.000000444 -0.000002273 6 1 -0.000000434 0.000004282 0.000001948 7 6 -0.000022890 -0.000007846 0.000014494 8 1 0.000000853 0.000001690 -0.000003532 9 1 0.000005759 -0.000001536 -0.000002504 10 6 0.000004958 -0.000011081 0.000001339 11 1 -0.000000936 -0.000003660 -0.000001081 12 1 0.000002596 0.000002798 0.000003145 13 1 -0.000006429 0.000003457 0.000003398 14 1 0.000006591 -0.000010606 -0.000000965 15 6 -0.000026265 -0.000038690 0.000046010 16 1 0.000002529 0.000008571 -0.000015473 17 6 0.000045840 -0.000021265 0.000010002 18 1 -0.000001013 -0.000003139 -0.000006879 19 6 0.000001111 -0.000015800 -0.000029469 20 6 0.000024425 -0.000004175 0.000017473 21 8 -0.000017577 0.000012579 0.000002358 22 8 -0.000002975 -0.000001061 -0.000006018 23 8 -0.000015857 0.000004747 0.000012274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054457 RMS 0.000015796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038699 RMS 0.000006213 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 DE= -2.73D-07 DEPred=-2.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.00D-03 DXMaxT set to 7.18D-01 ITU= 0 1 1 1 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00569 0.00669 0.00881 0.01355 Eigenvalues --- 0.01925 0.02037 0.02179 0.02842 0.03493 Eigenvalues --- 0.03744 0.04060 0.04486 0.04694 0.04755 Eigenvalues --- 0.04889 0.04984 0.05077 0.05291 0.05447 Eigenvalues --- 0.05685 0.06537 0.07668 0.07787 0.08015 Eigenvalues --- 0.08302 0.08661 0.09002 0.09940 0.10570 Eigenvalues --- 0.12353 0.15768 0.16007 0.16618 0.18750 Eigenvalues --- 0.20873 0.23267 0.24372 0.24585 0.25326 Eigenvalues --- 0.25759 0.26016 0.26307 0.28147 0.28383 Eigenvalues --- 0.29186 0.30734 0.31719 0.35386 0.36367 Eigenvalues --- 0.37113 0.37210 0.37226 0.37228 0.37230 Eigenvalues --- 0.37231 0.37237 0.37244 0.37271 0.37366 Eigenvalues --- 0.47831 0.80264 0.94480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.52428415D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16709 -0.16544 -0.01058 0.00663 0.00231 Iteration 1 RMS(Cart)= 0.00015700 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85951 0.00000 -0.00001 0.00002 0.00001 2.85952 R2 2.53082 0.00001 -0.00001 0.00004 0.00003 2.53084 R3 2.05265 0.00000 0.00000 0.00001 0.00001 2.05266 R4 2.93884 0.00002 0.00002 0.00006 0.00008 2.93892 R5 2.06479 0.00001 0.00000 0.00003 0.00003 2.06482 R6 2.94738 -0.00003 -0.00003 -0.00012 -0.00015 2.94723 R7 2.85944 0.00001 0.00000 0.00005 0.00006 2.85950 R8 2.93894 0.00001 0.00003 0.00001 0.00004 2.93898 R9 2.06480 0.00001 0.00001 0.00002 0.00003 2.06482 R10 2.94744 -0.00004 -0.00007 -0.00012 -0.00019 2.94725 R11 2.05265 0.00000 0.00000 0.00000 0.00001 2.05266 R12 2.07266 0.00000 0.00001 0.00001 0.00002 2.07268 R13 2.06771 0.00000 0.00001 0.00000 0.00001 2.06772 R14 2.94154 0.00000 -0.00002 -0.00002 -0.00004 2.94150 R15 2.07268 0.00000 0.00000 0.00000 0.00001 2.07268 R16 2.06772 0.00000 0.00000 -0.00001 0.00000 2.06771 R17 2.07082 0.00001 0.00001 0.00002 0.00003 2.07085 R18 2.90876 0.00002 0.00004 0.00009 0.00013 2.90890 R19 2.87428 0.00000 -0.00003 0.00003 0.00000 2.87429 R20 2.07083 0.00001 0.00001 0.00002 0.00003 2.07086 R21 2.87438 -0.00001 -0.00003 -0.00002 -0.00005 2.87432 R22 2.62685 0.00001 0.00001 0.00004 0.00005 2.62690 R23 2.26310 -0.00002 -0.00003 0.00000 -0.00002 2.26308 R24 2.62702 -0.00001 -0.00003 -0.00002 -0.00006 2.62696 R25 2.26307 0.00000 -0.00002 0.00002 0.00000 2.26307 A1 1.99853 0.00000 -0.00001 0.00001 0.00000 1.99853 A2 2.11895 0.00000 -0.00002 -0.00003 -0.00005 2.11890 A3 2.16570 0.00000 0.00003 0.00002 0.00005 2.16575 A4 1.88688 0.00000 0.00003 -0.00004 -0.00001 1.88687 A5 1.96623 0.00000 -0.00004 0.00002 -0.00002 1.96620 A6 1.88882 0.00000 0.00001 0.00003 0.00003 1.88886 A7 1.94648 0.00000 -0.00002 -0.00004 -0.00006 1.94642 A8 1.85718 0.00000 -0.00001 -0.00003 -0.00004 1.85714 A9 1.91415 0.00000 0.00003 0.00006 0.00009 1.91424 A10 1.88694 0.00000 0.00000 -0.00005 -0.00004 1.88690 A11 1.96622 0.00000 -0.00003 0.00003 0.00000 1.96622 A12 1.88899 -0.00001 0.00000 -0.00009 -0.00010 1.88889 A13 1.94636 0.00000 -0.00003 0.00003 0.00000 1.94636 A14 1.85698 0.00000 0.00004 0.00006 0.00010 1.85708 A15 1.91425 0.00000 0.00001 0.00002 0.00004 1.91428 A16 1.99852 0.00000 -0.00001 0.00002 0.00001 1.99853 A17 2.16572 0.00000 0.00001 0.00001 0.00002 2.16574 A18 2.11894 0.00000 -0.00001 -0.00002 -0.00003 2.11891 A19 1.91122 0.00000 -0.00004 -0.00002 -0.00006 1.91116 A20 1.90267 0.00000 0.00003 -0.00004 -0.00001 1.90266 A21 1.91101 0.00000 0.00000 0.00005 0.00005 1.91105 A22 1.86663 0.00000 0.00000 -0.00002 -0.00002 1.86661 A23 1.93689 0.00000 0.00001 -0.00002 -0.00001 1.93689 A24 1.93467 0.00000 0.00001 0.00004 0.00005 1.93472 A25 1.91107 0.00000 -0.00002 0.00000 -0.00002 1.91105 A26 1.91108 0.00000 -0.00001 0.00003 0.00002 1.91110 A27 1.90271 0.00000 -0.00002 -0.00002 -0.00005 1.90266 A28 1.93690 0.00000 0.00002 -0.00001 0.00001 1.93691 A29 1.93474 0.00000 0.00002 0.00000 0.00001 1.93475 A30 1.86660 0.00000 0.00002 0.00000 0.00002 1.86662 A31 1.90747 0.00000 0.00002 0.00014 0.00016 1.90763 A32 1.91583 0.00001 -0.00001 0.00009 0.00008 1.91591 A33 1.96144 0.00000 0.00003 -0.00008 -0.00004 1.96139 A34 1.97195 -0.00001 -0.00002 -0.00010 -0.00012 1.97183 A35 1.88409 0.00000 -0.00002 -0.00004 -0.00006 1.88403 A36 1.82271 0.00000 0.00000 -0.00002 -0.00003 1.82268 A37 1.91601 0.00000 -0.00002 -0.00004 -0.00006 1.91595 A38 1.90774 0.00000 -0.00001 -0.00002 -0.00003 1.90771 A39 1.96114 0.00001 0.00010 0.00010 0.00019 1.96134 A40 1.97183 0.00000 -0.00003 0.00000 -0.00004 1.97179 A41 1.82268 0.00000 -0.00002 0.00001 -0.00002 1.82266 A42 1.88406 0.00000 -0.00001 -0.00003 -0.00005 1.88401 A43 1.91696 0.00000 0.00002 -0.00001 0.00001 1.91697 A44 2.24497 0.00001 0.00000 0.00004 0.00005 2.24502 A45 2.12125 -0.00001 -0.00002 -0.00003 -0.00006 2.12119 A46 1.91694 0.00000 0.00002 0.00000 0.00002 1.91696 A47 2.24508 0.00000 -0.00002 -0.00002 -0.00003 2.24505 A48 2.12115 0.00000 0.00000 0.00001 0.00001 2.12116 A49 1.94520 0.00000 -0.00002 0.00002 0.00001 1.94521 D1 -1.00626 0.00000 -0.00001 -0.00002 -0.00003 -1.00629 D2 3.11797 0.00000 0.00002 0.00005 0.00007 3.11804 D3 0.99861 0.00000 0.00000 -0.00006 -0.00006 0.99854 D4 2.13294 0.00000 -0.00009 0.00021 0.00012 2.13306 D5 -0.02602 0.00000 -0.00006 0.00028 0.00022 -0.02580 D6 -2.14538 0.00000 -0.00008 0.00017 0.00009 -2.14530 D7 -0.00018 0.00001 0.00003 0.00009 0.00012 -0.00006 D8 3.13916 0.00000 -0.00007 0.00018 0.00010 3.13926 D9 -3.13931 0.00000 0.00011 -0.00014 -0.00003 -3.13934 D10 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D11 3.08115 0.00000 -0.00007 -0.00009 -0.00016 3.08099 D12 -1.16536 0.00000 -0.00008 -0.00014 -0.00022 -1.16559 D13 0.95382 0.00000 -0.00005 -0.00009 -0.00014 0.95368 D14 -1.03122 0.00000 -0.00011 -0.00012 -0.00023 -1.03145 D15 1.00546 -0.00001 -0.00012 -0.00017 -0.00030 1.00516 D16 3.12464 0.00000 -0.00009 -0.00012 -0.00022 3.12443 D17 1.05557 0.00000 -0.00009 -0.00009 -0.00017 1.05539 D18 3.09224 0.00000 -0.00010 -0.00014 -0.00024 3.09200 D19 -1.07176 0.00000 -0.00007 -0.00009 -0.00016 -1.07191 D20 -0.94909 0.00000 -0.00001 0.00006 0.00005 -0.94905 D21 -3.12097 0.00000 0.00004 0.00011 0.00015 -3.12082 D22 1.07103 -0.00001 0.00000 0.00010 0.00011 1.07114 D23 1.07518 -0.00001 0.00002 0.00001 0.00003 1.07522 D24 -1.09669 0.00000 0.00008 0.00006 0.00014 -1.09655 D25 3.09531 -0.00001 0.00004 0.00005 0.00009 3.09540 D26 -3.10030 0.00000 0.00001 -0.00002 -0.00001 -3.10031 D27 1.01101 0.00000 0.00007 0.00002 0.00009 1.01110 D28 -1.08018 -0.00001 0.00003 0.00002 0.00005 -1.08013 D29 1.00635 0.00000 0.00000 -0.00004 -0.00003 1.00632 D30 -2.13306 0.00000 0.00010 -0.00012 -0.00001 -2.13307 D31 -3.11800 0.00000 -0.00005 -0.00001 -0.00006 -3.11806 D32 0.02578 0.00000 0.00005 -0.00010 -0.00004 0.02574 D33 -0.99839 0.00000 -0.00005 -0.00003 -0.00008 -0.99847 D34 2.14538 0.00000 0.00005 -0.00011 -0.00006 2.14532 D35 -0.95335 0.00000 -0.00007 -0.00008 -0.00015 -0.95350 D36 -3.08063 0.00000 -0.00007 -0.00009 -0.00017 -3.08080 D37 1.16598 0.00000 -0.00008 -0.00010 -0.00018 1.16580 D38 -3.12413 0.00000 -0.00002 -0.00011 -0.00012 -3.12425 D39 1.03178 0.00000 -0.00002 -0.00012 -0.00014 1.03164 D40 -1.00480 0.00000 -0.00003 -0.00012 -0.00015 -1.00495 D41 1.07235 -0.00001 -0.00005 -0.00019 -0.00023 1.07211 D42 -1.05493 0.00000 -0.00005 -0.00020 -0.00025 -1.05518 D43 -3.09151 0.00000 -0.00005 -0.00020 -0.00026 -3.09177 D44 3.12071 0.00000 0.00000 0.00007 0.00007 3.12078 D45 0.94899 0.00000 0.00002 0.00004 0.00007 0.94905 D46 -1.07124 0.00000 0.00001 0.00006 0.00008 -1.07116 D47 1.09639 0.00000 -0.00002 0.00014 0.00012 1.09651 D48 -1.07534 0.00000 0.00000 0.00011 0.00011 -1.07523 D49 -3.09556 0.00000 -0.00001 0.00013 0.00012 -3.09544 D50 -1.01110 0.00000 -0.00002 0.00006 0.00004 -1.01106 D51 3.10036 0.00000 0.00000 0.00003 0.00003 3.10039 D52 1.08014 0.00000 -0.00001 0.00005 0.00004 1.08018 D53 -0.00035 0.00000 0.00009 0.00013 0.00022 -0.00013 D54 2.11136 0.00000 0.00007 0.00017 0.00024 2.11160 D55 -2.10024 0.00000 0.00012 0.00016 0.00028 -2.09996 D56 -2.11219 0.00000 0.00013 0.00013 0.00027 -2.11192 D57 -0.00048 0.00000 0.00012 0.00017 0.00029 -0.00019 D58 2.07110 0.00000 0.00017 0.00016 0.00033 2.07143 D59 2.09942 0.00000 0.00012 0.00014 0.00026 2.09968 D60 -2.07206 0.00000 0.00011 0.00018 0.00029 -2.07178 D61 -0.00048 0.00000 0.00016 0.00017 0.00033 -0.00015 D62 0.00007 0.00000 0.00000 -0.00007 -0.00008 -0.00001 D63 2.13429 0.00000 -0.00005 -0.00013 -0.00018 2.13411 D64 -2.10601 0.00000 -0.00009 -0.00017 -0.00027 -2.10628 D65 -2.13377 0.00000 -0.00001 -0.00024 -0.00025 -2.13402 D66 0.00046 -0.00001 -0.00005 -0.00030 -0.00036 0.00010 D67 2.04334 -0.00001 -0.00010 -0.00034 -0.00044 2.04290 D68 2.10642 0.00000 0.00003 -0.00013 -0.00010 2.10632 D69 -2.04254 0.00000 -0.00002 -0.00019 -0.00021 -2.04275 D70 0.00034 0.00000 -0.00006 -0.00023 -0.00029 0.00005 D71 2.08867 0.00001 0.00016 0.00030 0.00046 2.08913 D72 -1.04799 0.00000 0.00012 0.00021 0.00033 -1.04766 D73 -2.08975 0.00001 0.00019 0.00040 0.00059 -2.08916 D74 1.05678 0.00000 0.00015 0.00031 0.00046 1.05724 D75 0.01300 0.00000 0.00015 0.00025 0.00041 0.01340 D76 -3.12366 0.00000 0.00012 0.00016 0.00028 -3.12338 D77 -2.08930 0.00001 -0.00006 0.00014 0.00008 -2.08922 D78 1.04754 0.00000 0.00013 -0.00003 0.00010 1.04764 D79 -0.01359 0.00000 -0.00005 0.00015 0.00010 -0.01349 D80 3.12325 0.00000 0.00015 -0.00002 0.00013 3.12337 D81 2.08899 0.00000 -0.00011 0.00013 0.00003 2.08902 D82 -1.05736 0.00000 0.00009 -0.00004 0.00005 -1.05731 D83 0.02298 0.00000 0.00015 0.00001 0.00016 0.02314 D84 -3.11425 0.00000 -0.00003 0.00017 0.00014 -3.11412 D85 -0.02274 0.00000 -0.00020 -0.00017 -0.00036 -0.02310 D86 3.11433 0.00001 -0.00016 -0.00008 -0.00025 3.11408 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.880823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5552 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5132 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5552 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5597 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0942 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5566 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0968 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0958 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5393 -DE/DX = 0.0 ! ! R19 R(15,20) 1.521 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0958 -DE/DX = 0.0 ! ! R21 R(17,19) 1.5211 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3901 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3902 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5072 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4071 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0856 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.1104 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.6564 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.2215 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.5251 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.4086 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.6725 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1138 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.6563 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.231 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.518 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.397 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.6783 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5068 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0867 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4063 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5047 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.0148 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4928 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9503 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9758 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8486 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4963 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.4966 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.017 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.976 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.8522 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9486 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.2901 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.7691 -DE/DX = 0.0 ! ! A33 A(3,15,20) 112.3821 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9842 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.9505 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.4333 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.7792 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3056 -DE/DX = 0.0 ! ! A39 A(2,17,19) 112.3652 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9773 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.4316 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.9486 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.8339 -DE/DX = 0.0 ! ! A44 A(17,19,23) 128.6271 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.5385 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.8328 -DE/DX = 0.0 ! ! A47 A(15,20,22) 128.6339 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.5327 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.452 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.6544 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.6466 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.2159 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2084 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.4906 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.9213 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0105 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.8606 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.8691 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.5366 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7704 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.6501 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.0846 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.6083 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 179.0289 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.4794 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.1723 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.4071 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.3789 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -178.8181 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 61.3656 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.6036 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -62.8356 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 177.3481 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.6342 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 57.9266 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -61.8897 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6596 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.2153 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -178.6481 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.477 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.2037 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.9214 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.623 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.507 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.8055 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.9993 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.1168 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.5707 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.4409 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.443 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.1305 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 178.8035 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.3729 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -61.3774 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 62.8184 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.6122 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -177.3626 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -57.9316 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.6378 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 61.8874 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.02 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.9718 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3351 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -121.0194 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0276 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.6655 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.2878 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.7204 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0273 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0039 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 122.2861 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -120.6656 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -122.2558 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0264 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 117.0748 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 120.6891 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0287 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0196 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 119.6718 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -60.0453 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -119.7338 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 60.5491 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 0.7446 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -178.9725 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -119.708 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 60.0194 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -0.7785 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 178.9488 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 119.6901 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -60.5825 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 1.3165 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -178.4336 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -1.303 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 178.4378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020741 -1.228598 1.006625 2 6 0 0.862507 -1.376516 -0.490977 3 6 0 -1.294295 -0.645286 0.752163 4 6 0 -0.092577 -0.851284 1.648301 5 1 0 1.970536 -1.421131 1.497221 6 1 0 -0.154899 -0.700769 2.722231 7 6 0 -0.266654 -2.412048 -0.757844 8 1 0 -0.443231 -2.491252 -1.837443 9 1 0 0.064844 -3.397082 -0.415712 10 6 0 -1.560700 -1.973203 -0.012285 11 1 0 -2.389961 -1.830548 -0.715828 12 1 0 -1.877000 -2.738836 0.702561 13 1 0 -2.178488 -0.315607 1.302966 14 1 0 1.793575 -1.662012 -0.986423 15 6 0 -0.921618 0.417040 -0.327323 16 1 0 -1.774128 0.564117 -0.999959 17 6 0 0.357952 -0.016796 -1.064741 18 1 0 0.216849 -0.110442 -2.147413 19 6 0 1.341347 1.116751 -0.816519 20 6 0 -0.568697 1.764467 0.283698 21 8 0 0.735786 2.107683 -0.052556 22 8 0 -1.248549 2.478073 0.963940 23 8 0 2.477506 1.214352 -1.182336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513185 0.000000 3 C 2.400916 2.594588 0.000000 4 C 1.339250 2.400951 1.513151 0.000000 5 H 1.086215 2.276543 3.437465 2.145690 0.000000 6 H 2.145702 3.437507 2.276504 1.086215 2.556765 7 C 2.484209 1.555168 2.541184 2.873295 3.327499 8 H 3.438929 2.181870 3.292105 3.868186 4.253400 9 H 2.763893 2.173619 3.283834 3.281162 3.345947 10 C 2.873404 2.541084 1.555221 2.484277 3.879821 11 H 3.868085 3.291694 2.181817 3.438901 4.907050 12 H 3.281795 3.284106 2.173697 2.764317 4.143835 13 H 3.340126 3.686653 1.092644 2.181108 4.298176 14 H 2.181138 1.092641 3.686646 3.340153 2.501565 15 C 2.874075 2.535099 1.559717 2.489788 3.882317 16 H 3.879627 3.313150 2.182390 3.441548 4.919311 17 C 2.489642 1.559686 2.534967 2.874012 3.337100 18 H 3.441580 2.182567 3.313179 3.879695 4.251668 19 C 2.987860 2.559618 3.537252 3.464771 3.491435 20 C 3.465166 3.537547 2.559856 2.988475 4.250691 21 O 3.511956 3.513959 3.513921 3.512062 4.047090 22 O 4.346367 4.629383 3.130865 3.590158 5.084356 23 O 3.589111 3.130303 4.628933 4.345651 3.792468 6 7 8 9 10 6 H 0.000000 7 C 3.879676 0.000000 8 H 4.907096 1.096807 0.000000 9 H 4.143076 1.094183 1.760678 0.000000 10 C 3.327603 1.556599 2.201888 2.198312 0.000000 11 H 4.253487 2.201895 2.341860 2.927485 1.096813 12 H 3.346403 2.198361 2.927219 2.335505 1.094188 13 H 2.501514 3.506725 4.196036 4.181134 2.204353 14 H 4.298216 2.204392 2.532820 2.514894 3.506700 15 C 3.337235 2.935654 3.311718 3.940615 2.494180 16 H 4.251651 3.344945 3.436269 4.406161 2.731125 17 C 3.882267 2.494303 2.713281 3.454488 2.935373 18 H 4.919361 2.731678 2.489989 3.718050 3.344896 19 C 4.250281 3.878341 4.152673 4.707950 4.314682 20 C 3.492142 4.315010 4.756692 5.247107 3.878382 21 O 4.047241 4.682978 5.072091 5.557381 4.682851 22 O 3.793770 5.276546 5.761117 6.176235 4.567746 23 O 5.083590 4.567426 4.763546 5.260606 5.276043 11 12 13 14 15 11 H 0.000000 12 H 1.760666 0.000000 13 H 2.532844 2.514642 0.000000 14 H 4.195665 4.181548 4.778222 0.000000 15 C 2.712678 3.454414 2.185026 3.482692 0.000000 16 H 2.488855 3.717346 2.498176 4.205275 1.095830 17 C 3.310961 3.940542 3.482651 2.184922 1.539252 18 H 3.435646 4.406247 4.205336 2.498266 2.210672 19 C 4.755983 5.246992 4.351220 2.820443 2.418661 20 C 4.152130 4.708168 2.820823 4.351356 1.521006 21 O 5.071478 5.557482 4.025266 4.025124 2.383434 22 O 4.763261 5.261123 2.963844 5.495338 2.453997 23 O 5.760320 6.175942 5.495069 2.963041 3.594551 16 17 18 19 20 16 H 0.000000 17 C 2.210751 0.000000 18 H 2.394926 1.095837 0.000000 19 C 3.169423 1.521055 2.131145 0.000000 20 C 2.131121 2.418649 3.169017 2.297451 0.000000 21 O 3.095131 2.383419 3.094802 1.390068 1.390158 22 O 2.792196 3.594546 4.304453 3.425025 1.197564 23 O 4.304935 2.453990 2.792315 1.197583 3.425089 21 22 23 21 O 0.000000 22 O 2.260097 0.000000 23 O 2.260095 4.481849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964754 0.669882 1.469952 2 6 0 1.061237 1.297164 0.096293 3 6 0 1.060783 -1.297423 0.097041 4 6 0 0.964651 -0.669368 1.470333 5 1 0 0.904008 1.278890 2.367326 6 1 0 0.903781 -1.277874 2.368040 7 6 0 2.360687 0.777811 -0.582124 8 1 0 2.422091 1.170310 -1.604455 9 1 0 3.226772 1.167066 -0.038421 10 6 0 2.360282 -0.778787 -0.581952 11 1 0 2.420989 -1.171550 -1.604229 12 1 0 3.226407 -1.168438 -0.038586 13 1 0 1.034511 -2.389231 0.130772 14 1 0 1.035100 2.388991 0.129399 15 6 0 -0.127153 -0.769851 -0.765045 16 1 0 -0.062086 -1.197991 -1.771676 17 6 0 -0.126860 0.769400 -0.765398 18 1 0 -0.062091 1.196935 -1.772313 19 6 0 -1.478979 1.148876 -0.181120 20 6 0 -1.479562 -1.148575 -0.181080 21 8 0 -2.204649 0.000394 0.113300 22 8 0 -1.923861 -2.240614 0.029182 23 8 0 -1.922555 2.241235 0.029113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842308 0.8936009 0.6624688 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21862 -19.15852 -19.15850 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21958 -10.21955 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20026 -10.19941 -1.13693 -1.07132 Alpha occ. eigenvalues -- -1.03267 -0.89523 -0.79559 -0.78217 -0.76076 Alpha occ. eigenvalues -- -0.68876 -0.63587 -0.63415 -0.61006 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51458 -0.50372 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46289 -0.43884 -0.43652 -0.43347 -0.42068 Alpha occ. eigenvalues -- -0.41076 -0.40694 -0.39648 -0.37627 -0.37397 Alpha occ. eigenvalues -- -0.34235 -0.33602 -0.32728 -0.31764 -0.30081 Alpha occ. eigenvalues -- -0.27497 -0.26690 Alpha virt. eigenvalues -- -0.02559 -0.00586 -0.00212 0.06356 0.09580 Alpha virt. eigenvalues -- 0.10803 0.12215 0.12774 0.14508 0.14984 Alpha virt. eigenvalues -- 0.15142 0.16192 0.16720 0.17645 0.18463 Alpha virt. eigenvalues -- 0.19486 0.20687 0.21198 0.22590 0.24754 Alpha virt. eigenvalues -- 0.26466 0.26928 0.31845 0.32124 0.34132 Alpha virt. eigenvalues -- 0.37668 0.40315 0.40974 0.43948 0.47284 Alpha virt. eigenvalues -- 0.49216 0.51614 0.54377 0.54922 0.55549 Alpha virt. eigenvalues -- 0.57416 0.59232 0.59716 0.60802 0.61595 Alpha virt. eigenvalues -- 0.61905 0.65366 0.65423 0.65682 0.67679 Alpha virt. eigenvalues -- 0.68367 0.71101 0.72629 0.72685 0.77122 Alpha virt. eigenvalues -- 0.78411 0.79647 0.81190 0.81535 0.83181 Alpha virt. eigenvalues -- 0.83265 0.83637 0.84139 0.85952 0.86012 Alpha virt. eigenvalues -- 0.86833 0.87097 0.90236 0.92189 0.93314 Alpha virt. eigenvalues -- 0.93718 0.95996 0.96674 0.98336 0.99703 Alpha virt. eigenvalues -- 1.00731 1.03837 1.05287 1.08863 1.09465 Alpha virt. eigenvalues -- 1.15530 1.18938 1.19172 1.22736 1.24537 Alpha virt. eigenvalues -- 1.26230 1.33446 1.33868 1.39573 1.40159 Alpha virt. eigenvalues -- 1.42825 1.50641 1.53336 1.55001 1.60562 Alpha virt. eigenvalues -- 1.63208 1.64054 1.67560 1.68939 1.70085 Alpha virt. eigenvalues -- 1.71016 1.71603 1.72598 1.74032 1.74510 Alpha virt. eigenvalues -- 1.76099 1.77996 1.79787 1.80187 1.82500 Alpha virt. eigenvalues -- 1.84841 1.86175 1.87297 1.90076 1.90898 Alpha virt. eigenvalues -- 1.93902 1.96287 1.98106 1.98463 1.98990 Alpha virt. eigenvalues -- 2.01804 2.02807 2.05564 2.08307 2.10858 Alpha virt. eigenvalues -- 2.12828 2.15316 2.22660 2.24256 2.24360 Alpha virt. eigenvalues -- 2.27146 2.27281 2.35812 2.37464 2.40721 Alpha virt. eigenvalues -- 2.42214 2.43204 2.43822 2.46568 2.49486 Alpha virt. eigenvalues -- 2.52540 2.55846 2.61071 2.61505 2.63927 Alpha virt. eigenvalues -- 2.64660 2.68889 2.70886 2.71031 2.73560 Alpha virt. eigenvalues -- 2.74907 2.81104 2.81379 2.85071 2.87260 Alpha virt. eigenvalues -- 2.93664 2.98169 3.00550 3.14371 3.22835 Alpha virt. eigenvalues -- 4.01622 4.08096 4.13595 4.20166 4.28865 Alpha virt. eigenvalues -- 4.37326 4.43889 4.43946 4.54884 4.59487 Alpha virt. eigenvalues -- 4.60496 4.88952 4.94501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954280 0.386682 -0.049122 0.660171 0.370527 -0.044418 2 C 0.386682 4.928647 -0.001979 -0.049149 -0.043086 0.005368 3 C -0.049122 -0.001979 4.928666 0.386693 0.005368 -0.043091 4 C 0.660171 -0.049149 0.386693 4.954206 -0.044417 0.370527 5 H 0.370527 -0.043086 0.005368 -0.044417 0.568148 -0.006348 6 H -0.044418 0.005368 -0.043091 0.370527 -0.006348 0.568163 7 C -0.038006 0.370214 -0.037357 -0.029209 0.003146 -0.000127 8 H 0.004979 -0.034431 0.001059 0.000900 -0.000160 0.000017 9 H -0.003738 -0.030751 0.001290 0.001977 0.000455 -0.000011 10 C -0.029228 -0.037340 0.370180 -0.038000 -0.000127 0.003147 11 H 0.000900 0.001053 -0.034447 0.004978 0.000017 -0.000160 12 H 0.001975 0.001294 -0.030738 -0.003736 -0.000011 0.000454 13 H 0.006275 -0.000124 0.372717 -0.034667 -0.000120 -0.005462 14 H -0.034663 0.372715 -0.000124 0.006275 -0.005462 -0.000120 15 C -0.031815 -0.035851 0.342976 -0.035849 -0.000145 0.003274 16 H 0.000955 0.001754 -0.024765 0.004607 0.000018 -0.000161 17 C -0.035846 0.342944 -0.035851 -0.031823 0.003275 -0.000146 18 H 0.004607 -0.024750 0.001756 0.000955 -0.000161 0.000018 19 C -0.000080 -0.026561 0.000973 0.001987 0.000832 -0.000019 20 C 0.001984 0.000977 -0.026544 -0.000085 -0.000019 0.000832 21 O -0.000181 0.000146 0.000143 -0.000178 -0.000022 -0.000022 22 O -0.000037 -0.000019 0.000954 -0.001000 0.000000 -0.000107 23 O -0.001001 0.000957 -0.000019 -0.000037 -0.000107 0.000000 7 8 9 10 11 12 1 C -0.038006 0.004979 -0.003738 -0.029228 0.000900 0.001975 2 C 0.370214 -0.034431 -0.030751 -0.037340 0.001053 0.001294 3 C -0.037357 0.001059 0.001290 0.370180 -0.034447 -0.030738 4 C -0.029209 0.000900 0.001977 -0.038000 0.004978 -0.003736 5 H 0.003146 -0.000160 0.000455 -0.000127 0.000017 -0.000011 6 H -0.000127 0.000017 -0.000011 0.003147 -0.000160 0.000454 7 C 5.075061 0.362646 0.371622 0.351031 -0.032364 -0.029850 8 H 0.362646 0.597774 -0.035084 -0.032366 -0.008287 0.004099 9 H 0.371622 -0.035084 0.572890 -0.029857 0.004101 -0.009711 10 C 0.351031 -0.032366 -0.029857 5.075157 0.362643 0.371616 11 H -0.032364 -0.008287 0.004101 0.362643 0.597799 -0.035085 12 H -0.029850 0.004099 -0.009711 0.371616 -0.035085 0.572882 13 H 0.004969 -0.000141 -0.000124 -0.034546 -0.001826 -0.002223 14 H -0.034541 -0.001830 -0.002220 0.004970 -0.000141 -0.000124 15 C -0.023803 0.001310 0.000343 -0.041360 -0.005684 0.004850 16 H 0.000268 -0.000436 0.000011 -0.005630 0.004884 0.000041 17 C -0.041361 -0.005677 0.004851 -0.023821 0.001313 0.000343 18 H -0.005621 0.004875 0.000040 0.000269 -0.000437 0.000011 19 C 0.004051 0.000096 -0.000107 -0.000036 -0.000015 0.000009 20 C -0.000037 -0.000015 0.000009 0.004051 0.000097 -0.000107 21 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 22 O -0.000004 0.000000 0.000000 0.000058 0.000000 0.000000 23 O 0.000058 0.000000 0.000000 -0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006275 -0.034663 -0.031815 0.000955 -0.035846 0.004607 2 C -0.000124 0.372715 -0.035851 0.001754 0.342944 -0.024750 3 C 0.372717 -0.000124 0.342976 -0.024765 -0.035851 0.001756 4 C -0.034667 0.006275 -0.035849 0.004607 -0.031823 0.000955 5 H -0.000120 -0.005462 -0.000145 0.000018 0.003275 -0.000161 6 H -0.005462 -0.000120 0.003274 -0.000161 -0.000146 0.000018 7 C 0.004969 -0.034541 -0.023803 0.000268 -0.041361 -0.005621 8 H -0.000141 -0.001830 0.001310 -0.000436 -0.005677 0.004875 9 H -0.000124 -0.002220 0.000343 0.000011 0.004851 0.000040 10 C -0.034546 0.004970 -0.041360 -0.005630 -0.023821 0.000269 11 H -0.001826 -0.000141 -0.005684 0.004884 0.001313 -0.000437 12 H -0.002223 -0.000124 0.004850 0.000041 0.000343 0.000011 13 H 0.579056 -0.000001 -0.042513 -0.002319 0.005751 -0.000150 14 H -0.000001 0.579026 0.005750 -0.000150 -0.042517 -0.002318 15 C -0.042513 0.005750 5.434666 0.346894 0.243278 -0.027211 16 H -0.002319 -0.000150 0.346894 0.549490 -0.027206 -0.005457 17 C 0.005751 -0.042517 0.243278 -0.027206 5.434753 0.346888 18 H -0.000150 -0.002318 -0.027211 -0.005457 0.346888 0.549477 19 C -0.000063 -0.002830 -0.041727 0.003355 0.293325 -0.026158 20 C -0.002828 -0.000063 0.293302 -0.026164 -0.041732 0.003355 21 O 0.000126 0.000126 -0.092901 0.001673 -0.092911 0.001671 22 O 0.004527 0.000001 -0.076037 -0.000812 0.003298 -0.000043 23 O 0.000001 0.004537 0.003298 -0.000043 -0.076057 -0.000814 19 20 21 22 23 1 C -0.000080 0.001984 -0.000181 -0.000037 -0.001001 2 C -0.026561 0.000977 0.000146 -0.000019 0.000957 3 C 0.000973 -0.026544 0.000143 0.000954 -0.000019 4 C 0.001987 -0.000085 -0.000178 -0.001000 -0.000037 5 H 0.000832 -0.000019 -0.000022 0.000000 -0.000107 6 H -0.000019 0.000832 -0.000022 -0.000107 0.000000 7 C 0.004051 -0.000037 -0.000095 -0.000004 0.000058 8 H 0.000096 -0.000015 0.000001 0.000000 0.000000 9 H -0.000107 0.000009 0.000001 0.000000 0.000000 10 C -0.000036 0.004051 -0.000095 0.000058 -0.000004 11 H -0.000015 0.000097 0.000001 0.000000 0.000000 12 H 0.000009 -0.000107 0.000001 0.000000 0.000000 13 H -0.000063 -0.002828 0.000126 0.004527 0.000001 14 H -0.002830 -0.000063 0.000126 0.000001 0.004537 15 C -0.041727 0.293302 -0.092901 -0.076037 0.003298 16 H 0.003355 -0.026164 0.001673 -0.000812 -0.000043 17 C 0.293325 -0.041732 -0.092911 0.003298 -0.076057 18 H -0.026158 0.003355 0.001671 -0.000043 -0.000814 19 C 4.354801 -0.018335 0.218360 -0.000097 0.607644 20 C -0.018335 4.354825 0.218335 0.607694 -0.000096 21 O 0.218360 0.218335 8.318737 -0.065095 -0.065084 22 O -0.000097 0.607694 -0.065095 7.962248 -0.000029 23 O 0.607644 -0.000096 -0.065084 -0.000029 7.962348 Mulliken charges: 1 1 C -0.125198 2 C -0.128710 3 C -0.128738 4 C -0.125127 5 H 0.148399 6 H 0.148393 7 C -0.270691 8 H 0.140672 9 H 0.154011 10 C -0.270712 11 H 0.140661 12 H 0.154010 13 H 0.153684 14 H 0.153703 15 C -0.225043 16 H 0.179192 17 C -0.225073 18 H 0.179196 19 C 0.630595 20 C 0.630565 21 O -0.442738 22 O -0.435499 23 O -0.435551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023201 2 C 0.024993 3 C 0.024946 4 C 0.023266 7 C 0.023992 10 C 0.023959 15 C -0.045851 17 C -0.045877 19 C 0.630595 20 C 0.630565 21 O -0.442738 22 O -0.435499 23 O -0.435551 Electronic spatial extent (au): = 1859.2784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8091 Y= -0.0017 Z= -1.4372 Tot= 5.0192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8002 YY= -82.7013 ZZ= -68.7939 XY= -0.0007 XZ= 2.1841 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7017 YY= -4.6028 ZZ= 9.3046 XY= -0.0007 XZ= 2.1841 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9020 YYY= -0.0134 ZZZ= 0.6229 XYY= 23.7250 XXY= 0.0104 XXZ= -5.4821 XZZ= -7.8120 YZZ= 0.0007 YYZ= 0.5131 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0555 YYYY= -841.5640 ZZZZ= -330.7925 XXXY= -0.0330 XXXZ= 8.4391 YYYX= 0.0123 YYYZ= 0.0007 ZZZX= 1.2550 ZZZY= -0.0026 XXYY= -381.6164 XXZZ= -262.2469 YYZZ= -174.9456 XXYZ= -0.0024 YYXZ= 5.7779 ZZXY= 0.0034 N-N= 8.302361201403D+02 E-N=-3.087769980330D+03 KE= 6.072026551522D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C10H10O3|PW1413|09 -Feb-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||PSRWENDOPRODUCTB3LYP||0,1|C,1.0207412713,-1.2285983005,1.0 066254073|C,0.8625066944,-1.3765160215,-0.4909768417|C,-1.294295141,-0 .6452864373,0.7521626486|C,-0.0925769875,-0.8512836003,1.6483011977|H, 1.9705356984,-1.4211307343,1.4972209038|H,-0.1548994334,-0.7007689517, 2.7222309298|C,-0.2666537113,-2.4120476951,-0.7578444791|H,-0.44323133 68,-2.4912519762,-1.8374427766|H,0.0648437693,-3.3970819384,-0.4157122 362|C,-1.5606996649,-1.9732026272,-0.0122849709|H,-2.3899614095,-1.830 5478964,-0.7158276359|H,-1.877000332,-2.7388364654,0.7025614573|H,-2.1 784884992,-0.3156067593,1.3029664927|H,1.793575321,-1.6620119906,-0.98 64230888|C,-0.921617851,0.4170402403,-0.3273234213|H,-1.7741281826,0.5 641168663,-0.9999587625|C,0.3579515365,-0.0167959299,-1.0647412093|H,0 .2168489103,-0.110442164,-2.1474130024|C,1.3413472036,1.1167509349,-0. 8165194668|C,-0.5686970337,1.7644667847,0.2836979149|O,0.7357863493,2. 1076826177,-0.0525559265|O,-1.2485486756,2.4780726017,0.9639399383|O,2 .4775060945,1.2143521325,-1.1823355723||Version=EM64W-G09RevD.01|State =1-A|HF=-612.75831|RMSD=3.475e-009|RMSF=1.580e-005|Dipole=-0.8154398,- 1.7577796,-0.3804702|Quadrupole=-1.5444685,-3.1360856,4.6805541,-1.146 9942,3.9345232,-2.1607849|PG=C01 [X(C10H10O3)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 34 minutes 46.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 14:01:10 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" -------------------- PSRWENDOPRODUCTB3LYP -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0207412713,-1.2285983005,1.0066254073 C,0,0.8625066944,-1.3765160215,-0.4909768417 C,0,-1.294295141,-0.6452864373,0.7521626486 C,0,-0.0925769875,-0.8512836003,1.6483011977 H,0,1.9705356984,-1.4211307343,1.4972209038 H,0,-0.1548994334,-0.7007689517,2.7222309298 C,0,-0.2666537113,-2.4120476951,-0.7578444791 H,0,-0.4432313368,-2.4912519762,-1.8374427766 H,0,0.0648437693,-3.3970819384,-0.4157122362 C,0,-1.5606996649,-1.9732026272,-0.0122849709 H,0,-2.3899614095,-1.8305478964,-0.7158276359 H,0,-1.877000332,-2.7388364654,0.7025614573 H,0,-2.1784884992,-0.3156067593,1.3029664927 H,0,1.793575321,-1.6620119906,-0.9864230888 C,0,-0.921617851,0.4170402403,-0.3273234213 H,0,-1.7741281826,0.5641168663,-0.9999587625 C,0,0.3579515365,-0.0167959299,-1.0647412093 H,0,0.2168489103,-0.110442164,-2.1474130024 C,0,1.3413472036,1.1167509349,-0.8165194668 C,0,-0.5686970337,1.7644667847,0.2836979149 O,0,0.7357863493,2.1076826177,-0.0525559265 O,0,-1.2485486756,2.4780726017,0.9639399383 O,0,2.4775060945,1.2143521325,-1.1823355723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5552 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5132 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5552 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5597 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5566 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5393 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.521 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.5211 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3901 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.1976 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3902 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5072 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4071 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0856 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.1104 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.6564 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.2215 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.5251 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.4086 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.6725 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.1138 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.6563 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.231 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.518 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.397 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.6783 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5068 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0867 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4063 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5047 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0148 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4928 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9503 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9758 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.8486 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4963 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4966 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.017 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.976 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.8522 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9486 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.2901 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.7691 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 112.3821 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.9842 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.9505 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.4333 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.7792 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3056 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 112.3652 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.9773 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.4316 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.9486 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.8339 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 128.6271 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.5385 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.8328 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 128.6339 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.5327 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 111.452 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.6544 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.6466 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.2159 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2084 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.4906 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.9213 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0105 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.8606 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.8691 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.5366 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7704 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.6501 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.0846 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.6083 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.0289 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 60.4794 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 177.1723 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.4071 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.3789 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -178.8181 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 61.3656 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.6036 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -62.8356 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 177.3481 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.6342 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 57.9266 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -61.8897 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.6596 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.2153 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -178.6481 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.477 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.2037 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.9214 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.623 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.507 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.8055 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.9993 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.1168 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.5707 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.4409 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -60.443 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -177.1305 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 178.8035 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.3729 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -61.3774 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 62.8184 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.6122 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -177.3626 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -57.9316 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.6378 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 61.8874 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.02 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.9718 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3351 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -121.0194 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0276 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.6655 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.2878 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.7204 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0273 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0039 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 122.2861 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -120.6656 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -122.2558 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0264 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 117.0748 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 120.6891 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -117.0287 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0196 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 119.6718 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,22) -60.0453 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -119.7338 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 60.5491 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 0.7446 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) -178.9725 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,21) -119.708 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 60.0194 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,21) -0.7785 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 178.9488 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,21) 119.6901 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -60.5825 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,20) 1.3165 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -178.4336 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) -1.303 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 178.4378 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020741 -1.228598 1.006625 2 6 0 0.862507 -1.376516 -0.490977 3 6 0 -1.294295 -0.645286 0.752163 4 6 0 -0.092577 -0.851284 1.648301 5 1 0 1.970536 -1.421131 1.497221 6 1 0 -0.154899 -0.700769 2.722231 7 6 0 -0.266654 -2.412048 -0.757844 8 1 0 -0.443231 -2.491252 -1.837443 9 1 0 0.064844 -3.397082 -0.415712 10 6 0 -1.560700 -1.973203 -0.012285 11 1 0 -2.389961 -1.830548 -0.715828 12 1 0 -1.877000 -2.738836 0.702561 13 1 0 -2.178488 -0.315607 1.302966 14 1 0 1.793575 -1.662012 -0.986423 15 6 0 -0.921618 0.417040 -0.327323 16 1 0 -1.774128 0.564117 -0.999959 17 6 0 0.357952 -0.016796 -1.064741 18 1 0 0.216849 -0.110442 -2.147413 19 6 0 1.341347 1.116751 -0.816519 20 6 0 -0.568697 1.764467 0.283698 21 8 0 0.735786 2.107683 -0.052556 22 8 0 -1.248549 2.478073 0.963940 23 8 0 2.477506 1.214352 -1.182336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513185 0.000000 3 C 2.400916 2.594588 0.000000 4 C 1.339250 2.400951 1.513151 0.000000 5 H 1.086215 2.276543 3.437465 2.145690 0.000000 6 H 2.145702 3.437507 2.276504 1.086215 2.556765 7 C 2.484209 1.555168 2.541184 2.873295 3.327499 8 H 3.438929 2.181870 3.292105 3.868186 4.253400 9 H 2.763893 2.173619 3.283834 3.281162 3.345947 10 C 2.873404 2.541084 1.555221 2.484277 3.879821 11 H 3.868085 3.291694 2.181817 3.438901 4.907050 12 H 3.281795 3.284106 2.173697 2.764317 4.143835 13 H 3.340126 3.686653 1.092644 2.181108 4.298176 14 H 2.181138 1.092641 3.686646 3.340153 2.501565 15 C 2.874075 2.535099 1.559717 2.489788 3.882317 16 H 3.879627 3.313150 2.182390 3.441548 4.919311 17 C 2.489642 1.559686 2.534967 2.874012 3.337100 18 H 3.441580 2.182567 3.313179 3.879695 4.251668 19 C 2.987860 2.559618 3.537252 3.464771 3.491435 20 C 3.465166 3.537547 2.559856 2.988475 4.250691 21 O 3.511956 3.513959 3.513921 3.512062 4.047090 22 O 4.346367 4.629383 3.130865 3.590158 5.084356 23 O 3.589111 3.130303 4.628933 4.345651 3.792468 6 7 8 9 10 6 H 0.000000 7 C 3.879676 0.000000 8 H 4.907096 1.096807 0.000000 9 H 4.143076 1.094183 1.760678 0.000000 10 C 3.327603 1.556599 2.201888 2.198312 0.000000 11 H 4.253487 2.201895 2.341860 2.927485 1.096813 12 H 3.346403 2.198361 2.927219 2.335505 1.094188 13 H 2.501514 3.506725 4.196036 4.181134 2.204353 14 H 4.298216 2.204392 2.532820 2.514894 3.506700 15 C 3.337235 2.935654 3.311718 3.940615 2.494180 16 H 4.251651 3.344945 3.436269 4.406161 2.731125 17 C 3.882267 2.494303 2.713281 3.454488 2.935373 18 H 4.919361 2.731678 2.489989 3.718050 3.344896 19 C 4.250281 3.878341 4.152673 4.707950 4.314682 20 C 3.492142 4.315010 4.756692 5.247107 3.878382 21 O 4.047241 4.682978 5.072091 5.557381 4.682851 22 O 3.793770 5.276546 5.761117 6.176235 4.567746 23 O 5.083590 4.567426 4.763546 5.260606 5.276043 11 12 13 14 15 11 H 0.000000 12 H 1.760666 0.000000 13 H 2.532844 2.514642 0.000000 14 H 4.195665 4.181548 4.778222 0.000000 15 C 2.712678 3.454414 2.185026 3.482692 0.000000 16 H 2.488855 3.717346 2.498176 4.205275 1.095830 17 C 3.310961 3.940542 3.482651 2.184922 1.539252 18 H 3.435646 4.406247 4.205336 2.498266 2.210672 19 C 4.755983 5.246992 4.351220 2.820443 2.418661 20 C 4.152130 4.708168 2.820823 4.351356 1.521006 21 O 5.071478 5.557482 4.025266 4.025124 2.383434 22 O 4.763261 5.261123 2.963844 5.495338 2.453997 23 O 5.760320 6.175942 5.495069 2.963041 3.594551 16 17 18 19 20 16 H 0.000000 17 C 2.210751 0.000000 18 H 2.394926 1.095837 0.000000 19 C 3.169423 1.521055 2.131145 0.000000 20 C 2.131121 2.418649 3.169017 2.297451 0.000000 21 O 3.095131 2.383419 3.094802 1.390068 1.390158 22 O 2.792196 3.594546 4.304453 3.425025 1.197564 23 O 4.304935 2.453990 2.792315 1.197583 3.425089 21 22 23 21 O 0.000000 22 O 2.260097 0.000000 23 O 2.260095 4.481849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964754 0.669882 1.469952 2 6 0 1.061237 1.297164 0.096293 3 6 0 1.060783 -1.297423 0.097041 4 6 0 0.964651 -0.669368 1.470333 5 1 0 0.904008 1.278890 2.367326 6 1 0 0.903781 -1.277874 2.368040 7 6 0 2.360687 0.777811 -0.582124 8 1 0 2.422091 1.170310 -1.604455 9 1 0 3.226772 1.167066 -0.038421 10 6 0 2.360282 -0.778787 -0.581952 11 1 0 2.420989 -1.171550 -1.604229 12 1 0 3.226407 -1.168438 -0.038586 13 1 0 1.034511 -2.389231 0.130772 14 1 0 1.035100 2.388991 0.129399 15 6 0 -0.127153 -0.769851 -0.765045 16 1 0 -0.062086 -1.197991 -1.771676 17 6 0 -0.126860 0.769400 -0.765398 18 1 0 -0.062091 1.196935 -1.772313 19 6 0 -1.478979 1.148876 -0.181120 20 6 0 -1.479562 -1.148575 -0.181080 21 8 0 -2.204649 0.000394 0.113300 22 8 0 -1.923861 -2.240614 0.029182 23 8 0 -1.922555 2.241235 0.029113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842308 0.8936009 0.6624688 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2361201403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWENDOPRODUCTB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758309973 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D+02 5.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D+01 7.91D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-03 1.18D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-06 2.61D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-09 7.90D-06. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-12 2.43D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 95.90 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.