Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\psrwendotsopt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt am1 scf=qc geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,8=3,35=1,38=5/8; 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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,8=3,35=1,38=5/8; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- psrwendotsopt1 -------------- 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-07 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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0669436928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -7.38D-02 DF= -1.19D-05 DXR= 7.19D-02 DFR= 3.10D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 5.13D-02 DF= -9.67D-06 DXR= 4.46D-02 DFR= 1.99D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-04 Max=4.42D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.27D-04 Max=1.52D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.31D-05 Max=1.35D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.12D-06 Max=1.52D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.81D-07 Max=1.66D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-08 Max=5.05D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-08 Max=9.66D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.78D-09 Max=1.21D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.31D-03 DF= -1.06D-09 DXR= 2.32D-03 DFR= 5.39D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.72D-06 Max=2.41D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.72D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.89D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.83D-09 Max=6.51D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.55D-09 Max=2.53D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.37D-10 Max=6.18D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.05D-10 Max=8.36D-10 NDo= 1 Linear equations converged to 4.438D-10 4.438D-09 after 6 iterations. SCF Done: E(RAM1) = -0.811272408521E-01 a.u. after 7 cycles Convg = 0.4150D-07 29 Fock formations. S**2 = 0.0000 -V/T = 0.9983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59796 -1.45191 -1.41840 -1.35829 -1.22596 Alpha occ. eigenvalues -- -1.20313 -1.18051 -0.96628 -0.90540 -0.86107 Alpha occ. eigenvalues -- -0.83420 -0.80641 -0.70018 -0.68601 -0.66948 Alpha occ. eigenvalues -- -0.64732 -0.61751 -0.61003 -0.58740 -0.56198 Alpha occ. eigenvalues -- -0.54739 -0.54580 -0.53823 -0.51906 -0.50646 Alpha occ. eigenvalues -- -0.50153 -0.48772 -0.46500 -0.46058 -0.44311 Alpha occ. eigenvalues -- -0.43823 -0.42587 -0.42095 -0.37003 Alpha virt. eigenvalues -- -0.00007 0.01325 0.01957 0.04058 0.06601 Alpha virt. eigenvalues -- 0.08832 0.09603 0.10245 0.11602 0.11766 Alpha virt. eigenvalues -- 0.12058 0.12276 0.12905 0.13319 0.14229 Alpha virt. eigenvalues -- 0.14742 0.15282 0.15300 0.15968 0.16424 Alpha virt. eigenvalues -- 0.16657 0.16820 0.17030 0.17306 0.18242 Alpha virt. eigenvalues -- 0.19409 0.20791 0.21342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139876 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.059995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.071330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844579 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843643 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156324 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915588 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898755 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901730 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.880125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878791 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.129525 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855705 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.139195 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866277 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.698297 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.704575 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.212294 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261412 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264885 Mulliken charges: 1 1 C -0.139876 2 C -0.059995 3 C -0.071330 4 C -0.211424 5 H 0.155421 6 H 0.156357 7 C -0.156324 8 H 0.084412 9 H 0.101245 10 C -0.155854 11 H 0.090180 12 H 0.098270 13 H 0.119875 14 H 0.121209 15 C -0.129525 16 H 0.144295 17 C -0.139195 18 H 0.133723 19 C 0.301703 20 C 0.295425 21 O -0.212294 22 O -0.261412 23 O -0.264885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015545 2 C 0.061214 3 C 0.048545 4 C -0.055067 7 C 0.029333 10 C 0.032596 15 C 0.014769 17 C -0.005472 19 C 0.301703 20 C 0.295425 21 O -0.212294 22 O -0.261412 23 O -0.264885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3642 Y= -1.4559 Z= -1.3245 Tot= 4.7875 N-N= 4.760669436928D+02 E-N=-8.538661860554D+02 KE=-4.731116262219D+01 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 -0.024286097 0.025514990 -0.016628132 2 6 -0.000824049 0.011635352 0.035826190 3 6 0.030253691 -0.020798569 0.016780663 4 6 -0.010993623 -0.026850229 -0.025580914 5 1 0.018215900 -0.002308460 -0.000930507 6 1 -0.007225064 0.001510397 0.016958552 7 6 -0.015695937 0.020872369 0.046803337 8 1 -0.020047905 0.006322108 -0.031733436 9 1 0.010877181 -0.032012200 0.000354392 10 6 0.025495445 0.028336479 -0.024944757 11 1 -0.032089973 0.001618860 -0.009424101 12 1 0.004283294 -0.026721901 0.023986264 13 1 -0.024505227 0.009837174 0.020334132 14 1 0.027815857 -0.008408727 -0.015886616 15 6 0.022887939 0.026981576 0.013190068 16 1 -0.025488171 0.003235900 -0.028285535 17 6 0.022584000 -0.010393824 0.020877670 18 1 0.005499345 0.003189371 -0.034936131 19 6 0.058125140 0.004010127 0.011046789 20 6 -0.038858242 0.041257998 0.013260365 21 8 -0.028719656 -0.058265114 -0.025315594 22 8 0.078374602 -0.038482587 0.003539569 23 8 -0.075678449 0.039918911 -0.009292268 ------------------------------------------------------------------- Cartesian Forces: Max 0.078374602 RMS 0.027167826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084362174 RMS 0.015397364 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=-8.36751740D-02 EMin= 4.76032870D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.04306124 RMS(Int)= 0.00140353 Iteration 2 RMS(Cart)= 0.00157715 RMS(Int)= 0.00030079 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00030079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91090 -0.01492 0.00000 -0.03230 -0.03204 2.87887 R2 2.57059 -0.00368 0.00000 -0.00655 -0.00623 2.56436 R3 2.02201 0.01417 0.00000 0.02283 0.02283 2.04484 R4 2.84298 0.02176 0.00000 0.04437 0.04459 2.88757 R5 2.02201 0.03309 0.00000 0.05332 0.05332 2.07533 R6 2.94618 -0.00115 0.00000 -0.00604 -0.00610 2.94007 R7 2.91529 -0.01548 0.00000 -0.03455 -0.03461 2.88068 R8 2.95358 -0.00325 0.00000 -0.01233 -0.01253 2.94106 R9 2.02201 0.03331 0.00000 0.05368 0.05368 2.07569 R10 2.83228 0.02607 0.00000 0.05627 0.05609 2.88836 R11 2.02201 0.01433 0.00000 0.02309 0.02309 2.04509 R12 2.02201 0.03690 0.00000 0.05947 0.05947 2.08147 R13 2.02201 0.03339 0.00000 0.05381 0.05381 2.07582 R14 2.94969 -0.00679 0.00000 -0.01844 -0.01840 2.93128 R15 2.02201 0.03278 0.00000 0.05283 0.05283 2.07483 R16 2.02201 0.03559 0.00000 0.05735 0.05735 2.07936 R17 2.02201 0.03643 0.00000 0.05870 0.05870 2.08071 R18 2.86203 0.01940 0.00000 0.05172 0.05095 2.91298 R19 2.89544 -0.01190 0.00000 -0.02228 -0.02242 2.87302 R20 2.02201 0.03508 0.00000 0.05652 0.05652 2.07853 R21 2.88249 -0.00210 0.00000 -0.00135 -0.00164 2.88085 R22 2.74914 -0.04780 0.00000 -0.08139 -0.08094 2.66820 R23 2.37803 -0.08167 0.00000 -0.06775 -0.06775 2.31028 R24 2.75694 -0.05171 0.00000 -0.08960 -0.08906 2.66788 R25 2.37803 -0.08436 0.00000 -0.06998 -0.06998 2.30805 A1 1.93436 0.00640 0.00000 0.02295 0.02261 1.95697 A2 2.17347 -0.01039 0.00000 -0.03283 -0.03279 2.14068 A3 2.17521 0.00403 0.00000 0.01026 0.01030 2.18552 A4 1.91302 -0.00786 0.00000 -0.01608 -0.01628 1.89674 A5 1.94279 0.00204 0.00000 0.00556 0.00580 1.94858 A6 1.84603 0.00502 0.00000 0.00928 0.00918 1.85520 A7 1.97346 0.00743 0.00000 0.01953 0.01953 1.99298 A8 1.85859 -0.00165 0.00000 -0.00679 -0.00674 1.85185 A9 1.92382 -0.00535 0.00000 -0.01280 -0.01273 1.91109 A10 1.83122 -0.00145 0.00000 -0.00577 -0.00581 1.82541 A11 1.94508 0.00017 0.00000 -0.00061 -0.00044 1.94465 A12 1.90778 0.00121 0.00000 0.00731 0.00681 1.91458 A13 1.92643 -0.00053 0.00000 -0.00420 -0.00413 1.92230 A14 1.88126 -0.00355 0.00000 -0.01041 -0.01034 1.87092 A15 1.96620 0.00367 0.00000 0.01211 0.01217 1.97836 A16 1.93988 0.00526 0.00000 0.01918 0.01869 1.95856 A17 2.17236 0.00442 0.00000 0.01162 0.01176 2.18412 A18 2.17086 -0.00965 0.00000 -0.03052 -0.03037 2.14048 A19 1.85506 0.00152 0.00000 0.01053 0.01077 1.86583 A20 2.01243 -0.00115 0.00000 -0.01217 -0.01212 2.00031 A21 1.82847 0.00279 0.00000 0.02241 0.02223 1.85071 A22 1.90159 0.00047 0.00000 0.00027 0.00016 1.90175 A23 1.97136 -0.00237 0.00000 -0.02030 -0.02030 1.95105 A24 1.89630 -0.00131 0.00000 -0.00132 -0.00135 1.89495 A25 1.90870 0.00314 0.00000 0.00145 0.00105 1.90976 A26 1.98679 -0.00236 0.00000 -0.00917 -0.00912 1.97767 A27 1.83427 -0.00001 0.00000 0.00624 0.00634 1.84061 A28 1.88330 0.00349 0.00000 0.01758 0.01787 1.90117 A29 1.93830 -0.00496 0.00000 -0.01647 -0.01648 1.92182 A30 1.91308 0.00033 0.00000 -0.00102 -0.00102 1.91206 A31 1.84987 -0.00001 0.00000 0.00630 0.00625 1.85612 A32 1.84397 -0.00229 0.00000 0.00730 0.00725 1.85122 A33 2.02541 0.00527 0.00000 -0.00038 0.00006 2.02547 A34 2.01538 0.00286 0.00000 -0.00154 -0.00148 2.01390 A35 1.96530 -0.00099 0.00000 -0.00832 -0.00821 1.95709 A36 1.76605 -0.00466 0.00000 -0.00297 -0.00357 1.76248 A37 1.93520 -0.00241 0.00000 -0.01192 -0.01195 1.92326 A38 1.95665 0.00064 0.00000 0.00594 0.00603 1.96267 A39 1.92393 0.01020 0.00000 0.02635 0.02678 1.95071 A40 1.92338 0.00340 0.00000 0.01027 0.01035 1.93373 A41 1.79251 -0.00897 0.00000 -0.01435 -0.01480 1.77771 A42 1.92561 -0.00356 0.00000 -0.01801 -0.01814 1.90748 A43 1.94943 -0.00785 0.00000 -0.01166 -0.01172 1.93771 A44 2.16661 0.03548 0.00000 0.07525 0.07528 2.24189 A45 2.16693 -0.02764 0.00000 -0.06359 -0.06356 2.10336 A46 1.96240 -0.00486 0.00000 -0.00640 -0.00666 1.95574 A47 2.16011 0.02950 0.00000 0.06264 0.06250 2.22261 A48 2.16052 -0.02471 0.00000 -0.05675 -0.05676 2.10376 A49 1.79187 0.02919 0.00000 0.05656 0.05739 1.84926 D1 -1.32897 0.01073 0.00000 0.06280 0.06254 -1.26643 D2 2.75790 0.00545 0.00000 0.04542 0.04521 2.80311 D3 0.66833 0.00771 0.00000 0.05214 0.05175 0.72008 D4 1.82970 0.00797 0.00000 0.03912 0.03907 1.86877 D5 -0.36661 0.00270 0.00000 0.02173 0.02174 -0.34487 D6 -2.45618 0.00495 0.00000 0.02845 0.02828 -2.42791 D7 0.47484 -0.00368 0.00000 -0.05050 -0.05140 0.42344 D8 -2.68099 -0.00144 0.00000 -0.02996 -0.03023 -2.71122 D9 -2.68386 -0.00108 0.00000 -0.02730 -0.02771 -2.71157 D10 0.44350 0.00115 0.00000 -0.00675 -0.00654 0.43696 D11 2.79130 -0.00336 0.00000 -0.01392 -0.01392 2.77738 D12 -1.38308 -0.00237 0.00000 -0.01352 -0.01353 -1.39662 D13 0.70025 -0.00272 0.00000 -0.00660 -0.00689 0.69336 D14 -1.31322 -0.00129 0.00000 -0.00471 -0.00469 -1.31791 D15 0.79558 -0.00030 0.00000 -0.00431 -0.00430 0.79128 D16 2.87891 -0.00065 0.00000 0.00261 0.00234 2.88126 D17 0.80208 -0.00456 0.00000 -0.01343 -0.01341 0.78868 D18 2.91088 -0.00358 0.00000 -0.01303 -0.01302 2.89786 D19 -1.28897 -0.00393 0.00000 -0.00611 -0.00638 -1.29535 D20 -1.22163 0.00592 0.00000 0.01667 0.01708 -1.20456 D21 2.90375 0.00282 0.00000 0.00781 0.00813 2.91188 D22 0.75135 -0.00046 0.00000 0.00766 0.00748 0.75882 D23 0.81285 -0.00145 0.00000 -0.00045 -0.00032 0.81253 D24 -1.34495 -0.00455 0.00000 -0.00932 -0.00927 -1.35422 D25 2.78583 -0.00782 0.00000 -0.00947 -0.00993 2.77591 D26 2.95957 0.00340 0.00000 0.01148 0.01170 2.97127 D27 0.80177 0.00031 0.00000 0.00262 0.00275 0.80452 D28 -1.35064 -0.00297 0.00000 0.00247 0.00210 -1.34854 D29 0.69729 0.00656 0.00000 0.04917 0.04904 0.74634 D30 -2.43008 0.00419 0.00000 0.02824 0.02809 -2.40199 D31 2.78225 0.00513 0.00000 0.04035 0.04042 2.82267 D32 -0.34512 0.00277 0.00000 0.01942 0.01947 -0.32565 D33 -1.31618 0.01085 0.00000 0.06080 0.06087 -1.25532 D34 1.83963 0.00849 0.00000 0.03987 0.03991 1.87954 D35 -1.25299 0.00357 0.00000 0.01061 0.01105 -1.24194 D36 2.92249 -0.00160 0.00000 -0.00685 -0.00649 2.91600 D37 0.82900 -0.00067 0.00000 -0.00455 -0.00427 0.82473 D38 2.93280 0.00449 0.00000 0.01691 0.01706 2.94986 D39 0.82510 -0.00068 0.00000 -0.00055 -0.00049 0.82461 D40 -1.26840 0.00026 0.00000 0.00175 0.00174 -1.26666 D41 0.77882 0.00261 0.00000 0.01139 0.01135 0.79017 D42 -1.32889 -0.00256 0.00000 -0.00606 -0.00619 -1.33508 D43 2.86080 -0.00162 0.00000 -0.00377 -0.00397 2.85684 D44 2.85520 -0.00248 0.00000 -0.00363 -0.00390 2.85131 D45 0.70813 -0.00460 0.00000 -0.00893 -0.00933 0.69880 D46 -1.23222 -0.00007 0.00000 -0.00976 -0.00961 -1.24183 D47 0.87405 0.00047 0.00000 0.00490 0.00492 0.87897 D48 -1.27302 -0.00165 0.00000 -0.00041 -0.00052 -1.27354 D49 3.06982 0.00288 0.00000 -0.00123 -0.00080 3.06902 D50 -1.25552 0.00126 0.00000 0.00965 0.00958 -1.24594 D51 2.88059 -0.00087 0.00000 0.00435 0.00415 2.88474 D52 0.94024 0.00366 0.00000 0.00352 0.00387 0.94411 D53 0.47180 -0.00385 0.00000 -0.01930 -0.01940 0.45240 D54 2.64139 -0.00253 0.00000 -0.01833 -0.01834 2.62305 D55 -1.54469 -0.00287 0.00000 -0.01830 -0.01831 -1.56300 D56 -1.53967 -0.00615 0.00000 -0.03516 -0.03512 -1.57479 D57 0.62992 -0.00483 0.00000 -0.03420 -0.03406 0.59585 D58 2.72703 -0.00517 0.00000 -0.03416 -0.03403 2.69299 D59 2.63150 -0.00430 0.00000 -0.02141 -0.02152 2.60998 D60 -1.48210 -0.00297 0.00000 -0.02045 -0.02046 -1.50256 D61 0.61501 -0.00332 0.00000 -0.02042 -0.02043 0.59458 D62 0.44491 -0.00408 0.00000 -0.02084 -0.02090 0.42401 D63 2.62167 -0.00253 0.00000 -0.01431 -0.01429 2.60737 D64 -1.60999 -0.00991 0.00000 -0.03818 -0.03854 -1.64853 D65 -1.59304 -0.00410 0.00000 -0.03271 -0.03276 -1.62581 D66 0.58371 -0.00255 0.00000 -0.02618 -0.02615 0.55756 D67 2.63524 -0.00993 0.00000 -0.05005 -0.05040 2.58484 D68 2.56287 -0.00121 0.00000 -0.01966 -0.01953 2.54334 D69 -1.54356 0.00033 0.00000 -0.01312 -0.01292 -1.55648 D70 0.50797 -0.00705 0.00000 -0.03699 -0.03716 0.47080 D71 1.54235 0.00275 0.00000 0.04163 0.04141 1.58376 D72 -1.61786 -0.00137 0.00000 0.01066 0.00983 -1.60803 D73 -2.60482 0.00613 0.00000 0.04296 0.04312 -2.56169 D74 0.51815 0.00201 0.00000 0.01199 0.01154 0.52970 D75 -0.44298 0.00610 0.00000 0.03492 0.03494 -0.40803 D76 2.68000 0.00198 0.00000 0.00395 0.00336 2.68336 D77 -2.52836 0.00874 0.00000 0.04100 0.04154 -2.48682 D78 0.59163 0.00745 0.00000 0.03998 0.04013 0.63176 D79 -0.46550 0.00574 0.00000 0.03140 0.03157 -0.43393 D80 2.65450 0.00445 0.00000 0.03038 0.03016 2.68465 D81 1.58444 0.00328 0.00000 0.02756 0.02794 1.61239 D82 -1.57874 0.00198 0.00000 0.02654 0.02653 -1.55221 D83 0.19061 0.00156 0.00000 -0.00191 -0.00230 0.18830 D84 -2.92939 0.00193 0.00000 -0.00292 -0.00299 -2.93238 D85 0.16425 -0.00212 0.00000 -0.01482 -0.01506 0.14919 D86 -2.95872 0.00133 0.00000 0.01467 0.01265 -2.94607 Item Value Threshold Converged? Maximum Force 0.084362 0.000450 NO RMS Force 0.015397 0.000300 NO Maximum Displacement 0.312607 0.001800 NO RMS Displacement 0.042922 0.001200 NO Predicted change in Energy=-4.496988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049317 -1.450831 0.887489 2 6 0 0.811329 -1.444992 -0.617227 3 6 0 -1.175987 -0.576421 0.773453 4 6 0 0.126506 -0.711958 1.553776 5 1 0 1.863799 -1.994688 1.347639 6 1 0 0.276011 -0.255888 2.523745 7 6 0 -0.415707 -2.303175 -0.921851 8 1 0 -0.788123 -1.990176 -1.910067 9 1 0 -0.224734 -3.384792 -0.938547 10 6 0 -1.440649 -1.999743 0.202223 11 1 0 -2.455443 -2.125710 -0.197567 12 1 0 -1.289839 -2.687775 1.047586 13 1 0 -2.004774 -0.270779 1.426287 14 1 0 1.713502 -1.737048 -1.171183 15 6 0 -0.967632 0.357334 -0.418549 16 1 0 -1.815355 0.184412 -1.099578 17 6 0 0.421430 0.013843 -0.991870 18 1 0 0.450683 0.190991 -2.077027 19 6 0 1.310728 1.034484 -0.290812 20 6 0 -0.788772 1.830757 -0.089223 21 8 0 0.568604 2.171410 0.096815 22 8 0 -1.657412 2.687249 -0.028993 23 8 0 2.503361 0.954565 -0.034168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523431 0.000000 3 C 2.393653 2.576399 0.000000 4 C 1.357001 2.391563 1.524388 0.000000 5 H 1.082081 2.295770 3.403155 2.169349 0.000000 6 H 2.168692 3.400918 2.296641 1.082216 2.632057 7 C 2.479213 1.528035 2.536486 2.992440 3.231392 8 H 3.390191 2.127653 3.057846 3.803761 4.200637 9 H 2.949206 2.222498 3.423854 3.671387 3.394260 10 C 2.640233 2.459807 1.556341 2.437429 3.497339 11 H 3.730436 3.363226 2.231633 3.425253 4.589191 12 H 2.650908 2.954830 2.132118 2.483167 3.242812 13 H 3.318177 3.672215 1.098407 2.180194 4.236024 14 H 2.182016 1.098217 3.671214 3.315836 2.536421 15 C 3.007204 2.540188 1.528457 2.496114 4.082699 16 H 3.850818 3.128432 2.120355 3.408018 4.926816 17 C 2.464042 1.555821 2.452859 2.663471 3.404105 18 H 3.441264 2.222053 3.370492 3.755415 4.301445 19 C 2.762882 2.550244 3.148242 2.802667 3.488021 20 C 3.886047 3.683700 2.586243 3.162685 4.871831 21 O 3.738566 3.694203 3.324457 3.260674 4.538553 22 O 5.028919 4.849342 3.395178 4.152365 6.017855 23 O 2.957976 2.993460 4.066174 3.308822 3.319115 6 7 8 9 10 6 H 0.000000 7 C 4.067184 0.000000 8 H 4.878404 1.101468 0.000000 9 H 4.693427 1.098474 1.790590 0.000000 10 C 3.373043 1.551167 2.210804 2.167526 0.000000 11 H 4.285162 2.171774 2.393947 2.666533 1.097955 12 H 3.247308 2.188768 3.079947 2.359026 1.100350 13 H 2.531129 3.488484 3.945609 4.296285 2.192233 14 H 4.232341 2.217250 2.620716 2.554591 3.450207 15 C 3.252658 2.763375 2.787051 3.850429 2.482925 16 H 4.206679 2.859841 2.537899 3.910911 2.570141 17 C 3.528945 2.464604 2.514398 3.459927 2.991275 18 H 4.625723 2.882001 2.513962 3.812945 3.683943 19 C 3.264572 3.810348 4.021906 4.723050 4.125493 20 C 3.509338 4.233419 4.232612 5.314268 3.896488 21 O 3.444906 4.693448 4.815297 5.707253 4.631061 22 O 4.349328 5.219517 5.115898 6.304724 4.697696 23 O 3.601278 4.463385 4.798371 5.204846 4.933461 11 12 13 14 15 11 H 0.000000 12 H 1.795816 0.000000 13 H 2.506148 2.548808 0.000000 14 H 4.298731 3.853165 4.766799 0.000000 15 C 2.903089 3.395005 2.207625 3.484448 0.000000 16 H 2.561250 3.624354 2.573533 4.018702 1.101062 17 C 3.672193 3.792962 3.437289 2.183397 1.541485 18 H 4.164738 4.591288 4.302989 2.476408 2.188570 19 C 4.917272 4.733864 3.955337 2.935757 2.380288 20 C 4.294551 4.686208 2.862147 4.490128 1.520336 21 O 5.262771 5.288616 3.788675 4.265519 2.432384 22 O 4.881583 5.494090 3.314880 5.678210 2.460905 23 O 5.839908 5.368911 4.894658 3.026790 3.542912 16 17 18 19 20 16 H 0.000000 17 C 2.245863 0.000000 18 H 2.467869 1.099911 0.000000 19 C 3.339030 1.524481 2.154466 0.000000 20 C 2.187496 2.362316 2.859449 2.254461 0.000000 21 O 3.326075 2.421155 2.943052 1.411951 1.411781 22 O 2.726773 3.520769 3.856140 3.407351 1.221369 23 O 4.514371 2.477214 2.994963 1.222549 3.407182 21 22 23 21 O 0.000000 22 O 2.288464 0.000000 23 O 2.289357 4.507135 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 1.408969 1.098732 0.906046 2 6 0 1.399374 0.904258 -0.604891 3 6 0 0.661812 -1.168898 0.735204 4 6 0 0.731737 0.116201 1.552144 5 1 0 1.910698 1.929499 1.384578 6 1 0 0.279093 0.211260 2.530545 7 6 0 2.322658 -0.262188 -0.953946 8 1 0 2.020059 -0.623331 -1.949557 9 1 0 3.391339 -0.009022 -0.975685 10 6 0 2.091241 -1.334827 0.142417 11 1 0 2.270335 -2.328770 -0.288287 12 1 0 2.779244 -1.169181 0.985023 13 1 0 0.411549 -2.032334 1.366348 14 1 0 1.633023 1.837301 -1.134912 15 6 0 -0.296007 -0.980241 -0.440880 16 1 0 -0.082823 -1.796659 -1.148234 17 6 0 -0.039039 0.442195 -0.976435 18 1 0 -0.230074 0.492486 -2.058461 19 6 0 -1.100644 1.250850 -0.239474 20 6 0 -1.773342 -0.895844 -0.091912 21 8 0 -2.188787 0.433807 0.137344 22 8 0 -2.578079 -1.813605 -0.048824 23 8 0 -1.086009 2.438213 0.051356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3415058 0.8953793 0.6795598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9580643992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 -0.012212 -0.004426 -0.029653 Ang= -3.71 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-04 Max=2.34D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.49D-05 Max=3.71D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.14D-06 Max=6.66D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.58D-06 Max=1.46D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.39D-07 Max=2.59D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.55D-08 Max=4.18D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.01D-09 Max=4.22D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.01D-09 Max=8.97D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 2.29D-04 DF= -5.08D-12 DXR= 2.29D-04 DFR= 5.25D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-07 Max=4.22D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-07 Max=1.20D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.96D-08 Max=2.78D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.86D-09 Max=2.07D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.97D-10 Max=4.22D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=9.54D-11 Max=1.03D-09 NDo= 1 Linear equations converged to 1.085D-10 1.085D-09 after 5 iterations. SCF Done: E(RAM1) = -0.123596655342 a.u. after 5 cycles Convg = 0.1782D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9974 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 -0.013619140 0.016523125 -0.007530266 2 6 -0.004446547 0.003815087 0.015778751 3 6 0.014481601 -0.005716946 0.003475711 4 6 -0.003287801 -0.014716268 -0.015245288 5 1 0.011245710 0.002942712 -0.001840857 6 1 -0.006058710 -0.003622767 0.009555572 7 6 -0.007211931 0.014317136 0.024868682 8 1 -0.008810219 -0.000294667 -0.010480267 9 1 0.007308541 -0.009897560 -0.000262531 10 6 0.013225900 0.013377443 -0.015051693 11 1 -0.011609059 0.002952098 -0.002233115 12 1 -0.000869916 -0.012588084 0.007167229 13 1 -0.008674588 0.005971874 0.005623431 14 1 0.008533471 -0.005388787 -0.005802230 15 6 0.013056628 0.001247116 0.008345133 16 1 -0.006091453 0.004292935 -0.012225073 17 6 0.005532303 -0.009010302 0.010522409 18 1 0.002317525 -0.001498452 -0.012213316 19 6 0.009657711 -0.005570628 -0.005261856 20 6 -0.011406932 -0.002773469 0.005177353 21 8 -0.008866893 -0.016187002 -0.007063616 22 8 0.014313325 0.004996514 0.004685887 23 8 -0.008719526 0.016828892 0.000009950 ------------------------------------------------------------------- Cartesian Forces: Max 0.024868682 RMS 0.009607170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020490651 RMS 0.005234901 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= -4.25D-02 DEPred=-4.50D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1408D+00 Trust test= 9.44D-01 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00534 0.00548 0.00754 0.00809 Eigenvalues --- 0.00843 0.01376 0.01701 0.02206 0.02947 Eigenvalues --- 0.03177 0.03903 0.04237 0.04483 0.04602 Eigenvalues --- 0.05036 0.05051 0.05197 0.05284 0.05348 Eigenvalues --- 0.05891 0.06790 0.06941 0.07269 0.07576 Eigenvalues --- 0.07786 0.08386 0.08694 0.09409 0.10577 Eigenvalues --- 0.11978 0.15920 0.16000 0.16111 0.18244 Eigenvalues --- 0.21350 0.22183 0.23200 0.24711 0.24971 Eigenvalues --- 0.25032 0.25925 0.26322 0.28045 0.28248 Eigenvalues --- 0.29246 0.30535 0.31010 0.35932 0.36464 Eigenvalues --- 0.37143 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39264 Eigenvalues --- 0.47305 0.80185 0.92307 RFO step: Lambda=-1.92271546D-02 EMin= 4.62951165D-03 Quartic linear search produced a step of 0.55270. Iteration 1 RMS(Cart)= 0.08364878 RMS(Int)= 0.00421462 Iteration 2 RMS(Cart)= 0.00507838 RMS(Int)= 0.00138814 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00138811 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87887 -0.00918 -0.01771 -0.02041 -0.03774 2.84113 R2 2.56436 -0.00482 -0.00344 -0.01015 -0.01308 2.55128 R3 2.04484 0.00620 0.01262 0.00548 0.01810 2.06294 R4 2.88757 0.00210 0.02464 -0.01627 0.00902 2.89658 R5 2.07533 0.01137 0.02947 0.00100 0.03048 2.10581 R6 2.94007 -0.00717 -0.00337 -0.03906 -0.04239 2.89768 R7 2.88068 -0.00830 -0.01913 -0.01791 -0.03703 2.84364 R8 2.94106 -0.00421 -0.00692 -0.02281 -0.03001 2.91105 R9 2.07569 0.01155 0.02967 0.00140 0.03107 2.10676 R10 2.88836 0.00212 0.03100 -0.02232 0.00790 2.89627 R11 2.04509 0.00620 0.01276 0.00527 0.01803 2.06312 R12 2.08147 0.01230 0.03287 -0.00033 0.03254 2.11401 R13 2.07582 0.01102 0.02974 -0.00070 0.02904 2.10485 R14 2.93128 -0.00977 -0.01017 -0.04071 -0.05026 2.88103 R15 2.07483 0.01120 0.02920 0.00077 0.02996 2.10480 R16 2.07936 0.01326 0.03170 0.00497 0.03667 2.11603 R17 2.08071 0.01158 0.03244 -0.00245 0.02999 2.11070 R18 2.91298 0.00631 0.02816 -0.00103 0.02456 2.93754 R19 2.87302 -0.00236 -0.01239 0.00568 -0.00746 2.86556 R20 2.07853 0.01187 0.03124 0.00037 0.03161 2.11014 R21 2.88085 0.00032 -0.00091 0.00427 0.00255 2.88341 R22 2.66820 -0.01174 -0.04473 0.01838 -0.02465 2.64355 R23 2.31028 -0.00960 -0.03744 0.03127 -0.00618 2.30411 R24 2.66788 -0.01440 -0.04922 0.01256 -0.03500 2.63288 R25 2.30805 -0.00644 -0.03868 0.03857 -0.00011 2.30794 A1 1.95697 0.00274 0.01249 0.01920 0.02555 1.98252 A2 2.14068 -0.00555 -0.01812 -0.02368 -0.03948 2.10120 A3 2.18552 0.00279 0.00569 0.00423 0.01222 2.19774 A4 1.89674 -0.00182 -0.00900 0.02513 0.01476 1.91149 A5 1.94858 0.00135 0.00320 0.00418 0.00878 1.95736 A6 1.85520 0.00097 0.00507 -0.00739 -0.00296 1.85224 A7 1.99298 0.00210 0.01079 -0.02113 -0.01012 1.98286 A8 1.85185 -0.00112 -0.00373 -0.00735 -0.01102 1.84083 A9 1.91109 -0.00166 -0.00704 0.00672 -0.00021 1.91088 A10 1.82541 -0.00055 -0.00321 0.00598 0.00195 1.82736 A11 1.94465 0.00064 -0.00024 0.00628 0.00752 1.95216 A12 1.91458 0.00106 0.00376 0.01589 0.01782 1.93240 A13 1.92230 0.00003 -0.00228 0.00426 0.00214 1.92444 A14 1.87092 -0.00170 -0.00572 -0.00601 -0.01163 1.85929 A15 1.97836 0.00035 0.00672 -0.02436 -0.01717 1.96120 A16 1.95856 0.00229 0.01033 0.01912 0.02324 1.98180 A17 2.18412 0.00289 0.00650 0.00369 0.01282 2.19694 A18 2.14048 -0.00519 -0.01679 -0.02300 -0.03715 2.10334 A19 1.86583 0.00084 0.00595 0.00457 0.01128 1.87711 A20 2.00031 -0.00242 -0.00670 -0.02922 -0.03583 1.96448 A21 1.85071 0.00285 0.01229 0.03365 0.04406 1.89477 A22 1.90175 0.00013 0.00009 -0.00903 -0.00931 1.89244 A23 1.95105 -0.00221 -0.01122 -0.02374 -0.03424 1.91681 A24 1.89495 0.00071 -0.00075 0.02288 0.02269 1.91764 A25 1.90976 0.00079 0.00058 -0.00574 -0.00712 1.90264 A26 1.97767 -0.00161 -0.00504 -0.01240 -0.01663 1.96104 A27 1.84061 0.00110 0.00350 0.01997 0.02380 1.86441 A28 1.90117 0.00285 0.00988 0.01936 0.03038 1.93155 A29 1.92182 -0.00270 -0.00911 -0.00837 -0.01735 1.90447 A30 1.91206 -0.00063 -0.00056 -0.01352 -0.01418 1.89788 A31 1.85612 0.00118 0.00346 0.00471 0.00839 1.86451 A32 1.85122 -0.00127 0.00401 0.01932 0.02236 1.87358 A33 2.02547 0.00066 0.00003 -0.01875 -0.01826 2.00721 A34 2.01390 -0.00028 -0.00082 -0.02761 -0.02771 1.98618 A35 1.95709 -0.00155 -0.00453 -0.01169 -0.01533 1.94177 A36 1.76248 0.00123 -0.00197 0.03391 0.03030 1.79277 A37 1.92326 -0.00055 -0.00660 -0.00353 -0.01200 1.91126 A38 1.96267 0.00055 0.00333 -0.00512 -0.00147 1.96121 A39 1.95071 0.00295 0.01480 0.01250 0.03040 1.98111 A40 1.93373 0.00046 0.00572 -0.00407 0.00326 1.93699 A41 1.77771 -0.00185 -0.00818 0.02015 0.00961 1.78732 A42 1.90748 -0.00177 -0.01002 -0.01780 -0.02880 1.87867 A43 1.93771 -0.00514 -0.00648 -0.01000 -0.01828 1.91943 A44 2.24189 0.02049 0.04161 0.04473 0.08722 2.32911 A45 2.10336 -0.01537 -0.03513 -0.03456 -0.06881 2.03455 A46 1.95574 -0.00528 -0.00368 -0.01938 -0.02576 1.92997 A47 2.22261 0.01921 0.03455 0.04987 0.08485 2.30746 A48 2.10376 -0.01405 -0.03137 -0.03194 -0.06217 2.04159 A49 1.84926 0.01340 0.03172 0.03068 0.06273 1.91199 D1 -1.26643 0.00735 0.03457 0.12169 0.15638 -1.11005 D2 2.80311 0.00503 0.02499 0.12721 0.15186 2.95497 D3 0.72008 0.00569 0.02860 0.12130 0.14905 0.86913 D4 1.86877 0.00503 0.02159 0.08119 0.10336 1.97212 D5 -0.34487 0.00271 0.01202 0.08670 0.09883 -0.24604 D6 -2.42791 0.00337 0.01563 0.08080 0.09602 -2.33188 D7 0.42344 -0.00531 -0.02841 -0.15464 -0.18545 0.23799 D8 -2.71122 -0.00401 -0.01671 -0.12420 -0.14163 -2.85285 D9 -2.71157 -0.00288 -0.01532 -0.11278 -0.12874 -2.84031 D10 0.43696 -0.00158 -0.00362 -0.08234 -0.08492 0.35204 D11 2.77738 -0.00196 -0.00769 0.01068 0.00205 2.77943 D12 -1.39662 -0.00271 -0.00748 -0.01583 -0.02380 -1.42042 D13 0.69336 -0.00128 -0.00381 0.01872 0.01298 0.70635 D14 -1.31791 -0.00008 -0.00259 0.02057 0.01787 -1.30004 D15 0.79128 -0.00083 -0.00238 -0.00594 -0.00798 0.78330 D16 2.88126 0.00059 0.00130 0.02861 0.02880 2.91006 D17 0.78868 -0.00167 -0.00741 0.01115 0.00420 0.79287 D18 2.89786 -0.00242 -0.00720 -0.01535 -0.02165 2.87621 D19 -1.29535 -0.00099 -0.00352 0.01919 0.01513 -1.28021 D20 -1.20456 0.00185 0.00944 0.01318 0.02518 -1.17937 D21 2.91188 0.00126 0.00449 0.02483 0.03089 2.94277 D22 0.75882 0.00095 0.00413 0.04264 0.04701 0.80583 D23 0.81253 -0.00029 -0.00018 0.03501 0.03553 0.84806 D24 -1.35422 -0.00088 -0.00513 0.04666 0.04124 -1.31298 D25 2.77591 -0.00119 -0.00549 0.06447 0.05736 2.83327 D26 2.97127 0.00059 0.00647 0.00881 0.01654 2.98781 D27 0.80452 0.00000 0.00152 0.02046 0.02225 0.82677 D28 -1.34854 -0.00032 0.00116 0.03827 0.03837 -1.31017 D29 0.74634 0.00406 0.02711 0.10780 0.13440 0.88073 D30 -2.40199 0.00284 0.01553 0.07836 0.09340 -2.30859 D31 2.82267 0.00411 0.02234 0.11965 0.14204 2.96471 D32 -0.32565 0.00288 0.01076 0.09020 0.10104 -0.22461 D33 -1.25532 0.00583 0.03364 0.10450 0.13874 -1.11658 D34 1.87954 0.00460 0.02206 0.07506 0.09774 1.97729 D35 -1.24194 0.00230 0.00611 0.02509 0.03326 -1.20868 D36 2.91600 -0.00083 -0.00359 0.01282 0.01080 2.92679 D37 0.82473 0.00013 -0.00236 0.02335 0.02227 0.84699 D38 2.94986 0.00184 0.00943 0.01208 0.02214 2.97200 D39 0.82461 -0.00129 -0.00027 -0.00019 -0.00033 0.82428 D40 -1.26666 -0.00032 0.00096 0.01034 0.01114 -1.25552 D41 0.79017 0.00249 0.00627 0.04332 0.04924 0.83941 D42 -1.33508 -0.00064 -0.00342 0.03106 0.02677 -1.30831 D43 2.85684 0.00033 -0.00219 0.04158 0.03824 2.89507 D44 2.85131 -0.00123 -0.00215 0.01309 0.00940 2.86071 D45 0.69880 -0.00084 -0.00516 0.03249 0.02521 0.72401 D46 -1.24183 -0.00186 -0.00531 -0.01181 -0.01670 -1.25853 D47 0.87897 -0.00023 0.00272 0.00147 0.00461 0.88358 D48 -1.27354 0.00016 -0.00029 0.02087 0.02041 -1.25312 D49 3.06902 -0.00086 -0.00044 -0.02342 -0.02149 3.04753 D50 -1.24594 0.00070 0.00530 0.01568 0.02031 -1.22563 D51 2.88474 0.00109 0.00229 0.03508 0.03612 2.92086 D52 0.94411 0.00007 0.00214 -0.00921 -0.00578 0.93832 D53 0.45240 -0.00221 -0.01072 -0.06015 -0.07193 0.38047 D54 2.62305 -0.00181 -0.01014 -0.06656 -0.07734 2.54571 D55 -1.56300 -0.00246 -0.01012 -0.07620 -0.08675 -1.64975 D56 -1.57479 -0.00375 -0.01941 -0.07308 -0.09262 -1.66742 D57 0.59585 -0.00336 -0.01883 -0.07949 -0.09803 0.49782 D58 2.69299 -0.00401 -0.01881 -0.08913 -0.10744 2.58555 D59 2.60998 -0.00301 -0.01189 -0.06215 -0.07438 2.53560 D60 -1.50256 -0.00261 -0.01131 -0.06856 -0.07979 -1.58235 D61 0.59458 -0.00326 -0.01129 -0.07820 -0.08920 0.50538 D62 0.42401 -0.00239 -0.01155 -0.06184 -0.07405 0.34995 D63 2.60737 -0.00175 -0.00790 -0.07389 -0.08223 2.52515 D64 -1.64853 -0.00457 -0.02130 -0.08546 -0.10893 -1.75746 D65 -1.62581 -0.00282 -0.01811 -0.06516 -0.08351 -1.70932 D66 0.55756 -0.00218 -0.01446 -0.07722 -0.09168 0.46588 D67 2.58484 -0.00500 -0.02786 -0.08879 -0.11838 2.46646 D68 2.54334 -0.00161 -0.01079 -0.05950 -0.07049 2.47285 D69 -1.55648 -0.00097 -0.00714 -0.07156 -0.07866 -1.63514 D70 0.47080 -0.00378 -0.02054 -0.08313 -0.10536 0.36544 D71 1.58376 0.00389 0.02289 0.11923 0.13949 1.72325 D72 -1.60803 0.00076 0.00543 0.08398 0.08635 -1.52168 D73 -2.56169 0.00473 0.02384 0.10099 0.12432 -2.43738 D74 0.52970 0.00159 0.00638 0.06574 0.07118 0.60088 D75 -0.40803 0.00436 0.01931 0.08315 0.10204 -0.30600 D76 2.68336 0.00123 0.00186 0.04790 0.04890 2.73226 D77 -2.48682 0.00499 0.02296 0.07096 0.09504 -2.39178 D78 0.63176 0.00375 0.02218 0.07914 0.10234 0.73410 D79 -0.43393 0.00463 0.01745 0.08371 0.10059 -0.33334 D80 2.68465 0.00339 0.01667 0.09188 0.10789 2.79254 D81 1.61239 0.00349 0.01545 0.08177 0.09706 1.70945 D82 -1.55221 0.00225 0.01467 0.08995 0.10436 -1.44785 D83 0.18830 -0.00076 -0.00127 -0.03262 -0.03457 0.15373 D84 -2.93238 -0.00016 -0.00165 -0.04122 -0.04273 -2.97511 D85 0.14919 -0.00191 -0.00832 -0.03622 -0.04460 0.10459 D86 -2.94607 -0.00008 0.00699 -0.00632 -0.00510 -2.95117 Item Value Threshold Converged? Maximum Force 0.020491 0.000450 NO RMS Force 0.005235 0.000300 NO Maximum Displacement 0.410338 0.001800 NO RMS Displacement 0.083073 0.001200 NO Predicted change in Energy=-2.202662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060649 -1.387271 0.905028 2 6 0 0.826281 -1.440879 -0.579087 3 6 0 -1.192827 -0.602124 0.779027 4 6 0 0.061906 -0.788820 1.588463 5 1 0 1.943922 -1.856991 1.341962 6 1 0 0.122120 -0.413963 2.612080 7 6 0 -0.408179 -2.301022 -0.871930 8 1 0 -0.779402 -2.022818 -1.889898 9 1 0 -0.180418 -3.391311 -0.866003 10 6 0 -1.475645 -1.988907 0.170866 11 1 0 -2.493557 -2.055883 -0.276284 12 1 0 -1.400178 -2.730660 1.006308 13 1 0 -2.050461 -0.276057 1.412296 14 1 0 1.736175 -1.761544 -1.136788 15 6 0 -0.942638 0.347315 -0.397812 16 1 0 -1.793608 0.212515 -1.108601 17 6 0 0.442643 -0.017577 -1.001351 18 1 0 0.441904 0.110966 -2.110567 19 6 0 1.350564 1.057758 -0.411861 20 6 0 -0.768275 1.805295 -0.019232 21 8 0 0.583340 2.139163 0.034083 22 8 0 -1.569796 2.712411 0.142956 23 8 0 2.556325 1.141476 -0.251310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503463 0.000000 3 C 2.389662 2.573865 0.000000 4 C 1.350079 2.389084 1.504791 0.000000 5 H 1.091659 2.261127 3.425022 2.178012 0.000000 6 H 2.177657 3.425484 2.263752 1.091758 2.648489 7 C 2.479915 1.532806 2.495513 2.925964 3.260500 8 H 3.406071 2.152927 3.051631 3.785438 4.229528 9 H 2.948386 2.213582 3.392736 3.585538 3.426670 10 C 2.708089 2.482262 1.540459 2.411193 3.616946 11 H 3.804593 3.389874 2.217881 3.407804 4.727526 12 H 2.805462 3.022272 2.150655 2.499467 3.472602 13 H 3.342323 3.687555 1.114848 2.180839 4.296440 14 H 2.182986 1.114344 3.686957 3.343106 2.489270 15 C 2.952853 2.521819 1.532638 2.499039 4.027158 16 H 3.841978 3.142915 2.141895 3.423413 4.925163 17 C 2.427401 1.533386 2.487207 2.728903 3.335925 18 H 3.423649 2.213911 3.395673 3.825812 4.248396 19 C 2.792206 2.558520 3.262247 3.011940 3.453075 20 C 3.793639 3.659740 2.571600 3.162802 4.756175 21 O 3.663619 3.640289 3.350278 3.355752 4.419387 22 O 4.930252 4.848953 3.396002 4.124386 5.887551 23 O 3.157329 3.125548 4.261205 3.651428 3.450269 6 7 8 9 10 6 H 0.000000 7 C 3.997566 0.000000 8 H 4.865075 1.118688 0.000000 9 H 4.588376 1.113840 1.811053 0.000000 10 C 3.315543 1.524573 2.175466 2.172429 0.000000 11 H 4.228513 2.182588 2.354393 2.735279 1.113811 12 H 3.203588 2.167124 3.045391 2.330198 1.119756 13 H 2.485681 3.466304 3.946042 4.288650 2.192126 14 H 4.298273 2.226980 2.638857 2.530374 3.475261 15 C 3.282180 2.743013 2.805440 3.844152 2.462808 16 H 4.231542 2.879808 2.575995 3.955855 2.566007 17 C 3.649211 2.440239 2.510757 3.433453 2.989994 18 H 4.762479 2.841576 2.468465 3.768577 3.645737 19 C 3.580398 3.819194 4.026325 4.726983 4.196331 20 C 3.555519 4.209347 4.260747 5.297859 3.864257 21 O 3.657491 4.638881 4.783394 5.655053 4.615094 22 O 4.328206 5.245365 5.213407 6.340646 4.702343 23 O 4.067400 4.585220 4.881066 5.330457 5.121944 11 12 13 14 15 11 H 0.000000 12 H 1.815446 0.000000 13 H 2.493074 2.571531 0.000000 14 H 4.326400 3.920300 4.800324 0.000000 15 C 2.862775 3.413916 2.211867 3.488467 0.000000 16 H 2.515613 3.645531 2.580619 4.044387 1.116934 17 C 3.647147 3.845451 3.479665 2.175543 1.554480 18 H 4.083719 4.602501 4.332694 2.475818 2.215028 19 C 4.948778 4.891818 4.083329 2.936439 2.400771 20 C 4.236906 4.693178 2.832896 4.499282 1.516388 21 O 5.211721 5.347405 3.830099 4.232668 2.392877 22 O 4.875010 5.513725 3.282255 5.708192 2.505880 23 O 5.977043 5.677055 5.098967 3.143921 3.590946 16 17 18 19 20 16 H 0.000000 17 C 2.250614 0.000000 18 H 2.451889 1.116640 0.000000 19 C 3.329519 1.525832 2.146551 0.000000 20 C 2.185173 2.398696 2.951096 2.280887 0.000000 21 O 3.266126 2.396549 2.955184 1.398905 1.393259 22 O 2.804633 3.579411 3.986579 3.402087 1.221311 23 O 4.529882 2.524602 2.998260 1.219281 3.398158 21 22 23 21 O 0.000000 22 O 2.230798 0.000000 23 O 2.229237 4.432624 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 1.276534 1.098790 1.028770 2 6 0 1.326801 1.061850 -0.473398 3 6 0 0.795592 -1.206237 0.621305 4 6 0 0.832158 -0.049337 1.582888 5 1 0 1.634422 1.975505 1.571913 6 1 0 0.476200 -0.169143 2.608010 7 6 0 2.336635 0.001309 -0.926147 8 1 0 2.087035 -0.273391 -1.981468 9 1 0 3.386760 0.371530 -0.897629 10 6 0 2.193361 -1.220815 -0.026031 11 1 0 2.384936 -2.156172 -0.599600 12 1 0 2.937438 -1.151369 0.807865 13 1 0 0.601175 -2.172629 1.142050 14 1 0 1.510643 2.069397 -0.912504 15 6 0 -0.205438 -0.940794 -0.508499 16 1 0 0.025075 -1.669841 -1.322682 17 6 0 -0.042092 0.545720 -0.932764 18 1 0 -0.194802 0.666803 -2.032266 19 6 0 -1.214885 1.219063 -0.226133 20 6 0 -1.664584 -1.013620 -0.102270 21 8 0 -2.174050 0.263125 0.124754 22 8 0 -2.452999 -1.944156 -0.038211 23 8 0 -1.454623 2.372749 0.087206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297790 0.8864460 0.6705485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8764760340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998620 -0.034908 -0.002416 -0.039165 Ang= -6.02 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.00D-01 DF= -9.60D-06 DXR= 6.67D-02 DFR= 4.47D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.81D-04 Max=3.37D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.55D-05 Max=3.16D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.61D-06 Max=4.48D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-06 Max=1.04D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-07 Max=4.02D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.57D-08 Max=6.49D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.52D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.55D-09 Max=7.78D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 5.61D-04 DF= -6.14D-11 DXR= 5.60D-04 DFR= 3.14D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.70D-07 Max=5.57D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-07 Max=1.63D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.98D-08 Max=4.68D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.35D-09 Max=5.32D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.93D-10 Max=8.57D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-10 Max=1.70D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.95D-11 Max=2.03D-10 NDo= 1 Linear equations converged to 1.685D-10 1.685D-09 after 6 iterations. SCF Done: E(RAM1) = -0.144646593678 a.u. after 5 cycles Convg = 0.1204D-07 25 Fock formations. S**2 = 0.0000 -V/T = 0.9969 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 -0.005798172 -0.001581250 0.004588776 2 6 0.002122663 -0.000436230 0.001184284 3 6 -0.002645224 0.000862957 0.004066347 4 6 0.005868928 0.001316753 -0.003234332 5 1 0.004653915 0.005937200 -0.000846862 6 1 -0.003027157 -0.005983138 0.003160697 7 6 -0.001010663 0.000520243 0.000978875 8 1 -0.001514505 -0.003106610 -0.002694536 9 1 0.003585861 -0.000845728 0.000120645 10 6 0.000427356 -0.002146263 -0.000102018 11 1 -0.001450771 0.002273033 -0.000038982 12 1 -0.003638795 -0.002983811 -0.000089867 13 1 -0.001089668 0.003300858 0.000002749 14 1 0.000386894 -0.003794790 -0.000805554 15 6 0.003716733 0.001128873 0.003492496 16 1 0.001234144 0.004305849 -0.004693628 17 6 0.001722343 0.010877549 0.001518047 18 1 -0.000054246 -0.002918957 -0.002168410 19 6 -0.001191563 -0.007735123 -0.003073623 20 6 -0.007758413 -0.004522816 -0.004346495 21 8 0.003049750 0.004773308 0.001904615 22 8 0.004313496 -0.002613193 0.003901506 23 8 -0.001902904 0.003371287 -0.002824729 ------------------------------------------------------------------- Cartesian Forces: Max 0.010877549 RMS 0.003445416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005792310 RMS 0.001688282 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= -2.10D-02 DEPred=-2.20D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 8.4853D-01 2.3734D+00 Trust test= 9.56D-01 RLast= 7.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00522 0.00529 0.00745 0.00793 Eigenvalues --- 0.00877 0.01341 0.01813 0.02154 0.02947 Eigenvalues --- 0.03188 0.03778 0.04284 0.04486 0.04619 Eigenvalues --- 0.04939 0.05001 0.05188 0.05213 0.05405 Eigenvalues --- 0.05846 0.06641 0.07033 0.07567 0.07674 Eigenvalues --- 0.07930 0.08416 0.08755 0.09376 0.10645 Eigenvalues --- 0.12119 0.15792 0.15974 0.16245 0.18367 Eigenvalues --- 0.20698 0.22133 0.23614 0.24935 0.25000 Eigenvalues --- 0.25265 0.26101 0.27158 0.28106 0.28369 Eigenvalues --- 0.29631 0.30596 0.32125 0.35736 0.36560 Eigenvalues --- 0.37122 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.38812 Eigenvalues --- 0.47384 0.80225 0.91670 RFO step: Lambda=-1.08944359D-02 EMin= 4.38766775D-03 Quartic linear search produced a step of 0.50294. Iteration 1 RMS(Cart)= 0.10212762 RMS(Int)= 0.00517042 Iteration 2 RMS(Cart)= 0.00640540 RMS(Int)= 0.00150168 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00150159 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84113 0.00336 -0.01898 0.03054 0.01137 2.85250 R2 2.55128 -0.00163 -0.00658 -0.00008 -0.00729 2.54399 R3 2.06294 0.00087 0.00910 -0.00503 0.00407 2.06700 R4 2.89658 0.00257 0.00453 0.01005 0.01540 2.91199 R5 2.10581 0.00181 0.01533 -0.00827 0.00705 2.11286 R6 2.89768 0.00579 -0.02132 0.03853 0.01718 2.91486 R7 2.84364 0.00244 -0.01863 0.02375 0.00484 2.84849 R8 2.91105 0.00465 -0.01509 0.03062 0.01572 2.92677 R9 2.10676 0.00181 0.01563 -0.00853 0.00709 2.11385 R10 2.89627 0.00342 0.00397 0.01121 0.01477 2.91104 R11 2.06312 0.00074 0.00907 -0.00548 0.00359 2.06672 R12 2.11401 0.00218 0.01637 -0.00814 0.00822 2.12224 R13 2.10485 0.00156 0.01460 -0.00865 0.00596 2.11081 R14 2.88103 0.00312 -0.02528 0.03685 0.01289 2.89391 R15 2.10480 0.00120 0.01507 -0.01015 0.00492 2.10972 R16 2.11603 0.00166 0.01844 -0.01129 0.00716 2.12319 R17 2.11070 0.00153 0.01509 -0.00944 0.00565 2.11635 R18 2.93754 -0.00027 0.01235 -0.01350 -0.00442 2.93312 R19 2.86556 -0.00422 -0.00375 -0.01484 -0.01911 2.84645 R20 2.11014 0.00182 0.01590 -0.00887 0.00703 2.11717 R21 2.88341 -0.00441 0.00128 -0.02016 -0.01982 2.86359 R22 2.64355 0.00147 -0.01240 0.01963 0.00924 2.65278 R23 2.30411 -0.00202 -0.00311 0.00279 -0.00032 2.30379 R24 2.63288 0.00267 -0.01760 0.02796 0.01259 2.64547 R25 2.30794 -0.00425 -0.00006 -0.00291 -0.00297 2.30497 A1 1.98252 0.00067 0.01285 0.00362 0.01013 1.99266 A2 2.10120 -0.00098 -0.01986 0.00500 -0.01211 2.08909 A3 2.19774 0.00035 0.00615 -0.00599 0.00289 2.20063 A4 1.91149 0.00000 0.00742 -0.00142 0.00483 1.91633 A5 1.95736 0.00079 0.00441 -0.00518 -0.00035 1.95701 A6 1.85224 -0.00092 -0.00149 0.00606 0.00416 1.85640 A7 1.98286 -0.00146 -0.00509 -0.03033 -0.03452 1.94834 A8 1.84083 0.00102 -0.00554 0.01567 0.00876 1.84959 A9 1.91088 0.00061 -0.00011 0.01921 0.02008 1.93097 A10 1.82736 -0.00053 0.00098 0.00363 0.00404 1.83140 A11 1.95216 0.00080 0.00378 0.00152 0.00588 1.95804 A12 1.93240 -0.00042 0.00896 -0.00601 0.00162 1.93402 A13 1.92444 0.00019 0.00108 0.01359 0.01556 1.94000 A14 1.85929 0.00083 -0.00585 0.01077 0.00380 1.86309 A15 1.96120 -0.00082 -0.00863 -0.02086 -0.02851 1.93268 A16 1.98180 0.00068 0.01169 0.00163 0.00714 1.98894 A17 2.19694 0.00042 0.00645 -0.00456 0.00470 2.20163 A18 2.10334 -0.00108 -0.01868 0.00454 -0.01130 2.09203 A19 1.87711 0.00035 0.00567 0.00232 0.00894 1.88605 A20 1.96448 -0.00114 -0.01802 -0.01121 -0.02894 1.93554 A21 1.89477 0.00007 0.02216 0.00122 0.02029 1.91505 A22 1.89244 -0.00069 -0.00468 -0.01234 -0.01757 1.87487 A23 1.91681 -0.00012 -0.01722 0.00869 -0.00795 1.90886 A24 1.91764 0.00152 0.01141 0.01155 0.02443 1.94206 A25 1.90264 -0.00057 -0.00358 0.00124 -0.00580 1.89684 A26 1.96104 -0.00026 -0.00837 -0.00814 -0.01539 1.94565 A27 1.86441 0.00038 0.01197 0.00599 0.01892 1.88333 A28 1.93155 0.00090 0.01528 -0.00258 0.01415 1.94570 A29 1.90447 0.00051 -0.00872 0.01637 0.00813 1.91260 A30 1.89788 -0.00095 -0.00713 -0.01180 -0.01934 1.87854 A31 1.86451 0.00103 0.00422 0.01149 0.01620 1.88071 A32 1.87358 0.00106 0.01125 0.02272 0.03214 1.90572 A33 2.00721 -0.00087 -0.00919 -0.00632 -0.01431 1.99290 A34 1.98618 -0.00108 -0.01394 -0.01867 -0.03201 1.95418 A35 1.94177 -0.00063 -0.00771 -0.01199 -0.01903 1.92274 A36 1.79277 0.00043 0.01524 0.00230 0.01582 1.80859 A37 1.91126 -0.00063 -0.00603 -0.00460 -0.01347 1.89779 A38 1.96121 0.00046 -0.00074 -0.00358 -0.00427 1.95694 A39 1.98111 -0.00016 0.01529 -0.00700 0.01257 1.99368 A40 1.93699 0.00006 0.00164 -0.00288 0.00062 1.93761 A41 1.78732 0.00071 0.00483 0.01657 0.01858 1.80590 A42 1.87867 -0.00042 -0.01449 0.00316 -0.01206 1.86661 A43 1.91943 0.00110 -0.00919 0.01817 0.00551 1.92494 A44 2.32911 0.00189 0.04387 -0.02988 0.01536 2.34447 A45 2.03455 -0.00299 -0.03461 0.01216 -0.02103 2.01353 A46 1.92997 0.00084 -0.01296 0.02046 0.00362 1.93359 A47 2.30746 0.00240 0.04268 -0.02323 0.01995 2.32742 A48 2.04159 -0.00320 -0.03127 0.01102 -0.01967 2.02192 A49 1.91199 -0.00237 0.03155 -0.03075 0.00026 1.91225 D1 -1.11005 0.00086 0.07865 0.00826 0.08764 -1.02241 D2 2.95497 0.00219 0.07638 0.05317 0.12932 3.08429 D3 0.86913 0.00157 0.07496 0.02887 0.10229 0.97142 D4 1.97212 0.00154 0.05198 0.05341 0.10648 2.07860 D5 -0.24604 0.00287 0.04971 0.09832 0.14816 -0.09788 D6 -2.33188 0.00226 0.04829 0.07402 0.12113 -2.21076 D7 0.23799 -0.00225 -0.09327 -0.04895 -0.14300 0.09499 D8 -2.85285 -0.00271 -0.07123 -0.08583 -0.15690 -3.00975 D9 -2.84031 -0.00293 -0.06475 -0.09752 -0.16267 -3.00298 D10 0.35204 -0.00338 -0.04271 -0.13439 -0.17657 0.17547 D11 2.77943 0.00037 0.00103 0.06059 0.06064 2.84007 D12 -1.42042 -0.00094 -0.01197 0.04017 0.02794 -1.39248 D13 0.70635 0.00028 0.00653 0.04831 0.05367 0.76002 D14 -1.30004 0.00031 0.00899 0.02950 0.03840 -1.26163 D15 0.78330 -0.00100 -0.00401 0.00908 0.00570 0.78900 D16 2.91006 0.00021 0.01449 0.01722 0.03144 2.94150 D17 0.79287 0.00090 0.00211 0.04625 0.04901 0.84188 D18 2.87621 -0.00041 -0.01089 0.02582 0.01631 2.89252 D19 -1.28021 0.00081 0.00761 0.03397 0.04204 -1.23817 D20 -1.17937 0.00077 0.01266 0.03924 0.05411 -1.12527 D21 2.94277 0.00082 0.01553 0.04883 0.06593 3.00870 D22 0.80583 0.00115 0.02364 0.05274 0.07576 0.88159 D23 0.84806 0.00083 0.01787 0.04754 0.06560 0.91366 D24 -1.31298 0.00088 0.02074 0.05713 0.07743 -1.23556 D25 2.83327 0.00121 0.02885 0.06104 0.08725 2.92052 D26 2.98781 0.00002 0.00832 0.03125 0.04061 3.02842 D27 0.82677 0.00008 0.01119 0.04084 0.05244 0.87920 D28 -1.31017 0.00041 0.01930 0.04475 0.06226 -1.24790 D29 0.88073 0.00178 0.06759 0.03479 0.10179 0.98252 D30 -2.30859 0.00225 0.04697 0.06917 0.11521 -2.19338 D31 2.96471 0.00210 0.07144 0.05409 0.12625 3.09096 D32 -0.22461 0.00257 0.05082 0.08848 0.13966 -0.08495 D33 -1.11658 0.00130 0.06978 0.02308 0.09443 -1.02215 D34 1.97729 0.00177 0.04916 0.05746 0.10784 2.08513 D35 -1.20868 0.00063 0.01673 0.03228 0.05074 -1.15793 D36 2.92679 0.00007 0.00543 0.04022 0.04718 2.97398 D37 0.84699 0.00114 0.01120 0.05552 0.06778 0.91477 D38 2.97200 -0.00010 0.01113 0.02128 0.03296 3.00496 D39 0.82428 -0.00066 -0.00016 0.02921 0.02940 0.85369 D40 -1.25552 0.00041 0.00560 0.04452 0.05000 -1.20552 D41 0.83941 0.00027 0.02476 0.03200 0.05623 0.89564 D42 -1.30831 -0.00029 0.01346 0.03993 0.05267 -1.25564 D43 2.89507 0.00078 0.01923 0.05524 0.07327 2.96834 D44 2.86071 0.00005 0.00473 0.03772 0.04159 2.90230 D45 0.72401 0.00016 0.01268 0.04075 0.05204 0.77605 D46 -1.25853 -0.00057 -0.00840 0.02670 0.01960 -1.23893 D47 0.88358 0.00043 0.00232 0.03056 0.03398 0.91755 D48 -1.25312 0.00054 0.01027 0.03360 0.04442 -1.20870 D49 3.04753 -0.00019 -0.01081 0.01955 0.01198 3.05951 D50 -1.22563 0.00015 0.01022 0.01909 0.02919 -1.19643 D51 2.92086 0.00026 0.01817 0.02212 0.03964 2.96050 D52 0.93832 -0.00048 -0.00291 0.00807 0.00720 0.94552 D53 0.38047 -0.00137 -0.03618 -0.06478 -0.10144 0.27903 D54 2.54571 -0.00149 -0.03890 -0.07594 -0.11543 2.43028 D55 -1.64975 -0.00179 -0.04363 -0.08173 -0.12542 -1.77517 D56 -1.66742 -0.00176 -0.04658 -0.07319 -0.11954 -1.78695 D57 0.49782 -0.00188 -0.04930 -0.08434 -0.13353 0.36430 D58 2.58555 -0.00219 -0.05404 -0.09013 -0.14351 2.44204 D59 2.53560 -0.00177 -0.03741 -0.07049 -0.10791 2.42769 D60 -1.58235 -0.00189 -0.04013 -0.08164 -0.12190 -1.70425 D61 0.50538 -0.00219 -0.04486 -0.08743 -0.13188 0.37349 D62 0.34995 -0.00111 -0.03724 -0.06223 -0.09984 0.25011 D63 2.52515 -0.00092 -0.04135 -0.07207 -0.11426 2.41089 D64 -1.75746 -0.00101 -0.05478 -0.06097 -0.11812 -1.87558 D65 -1.70932 -0.00245 -0.04200 -0.08063 -0.12182 -1.83114 D66 0.46588 -0.00227 -0.04611 -0.09047 -0.13624 0.32964 D67 2.46646 -0.00235 -0.05954 -0.07938 -0.14010 2.32636 D68 2.47285 -0.00140 -0.03545 -0.05790 -0.09252 2.38033 D69 -1.63514 -0.00122 -0.03956 -0.06773 -0.10694 -1.74208 D70 0.36544 -0.00130 -0.05299 -0.05664 -0.11080 0.25464 D71 1.72325 0.00230 0.07015 0.06478 0.13187 1.85512 D72 -1.52168 0.00255 0.04343 0.16828 0.20934 -1.31234 D73 -2.43738 0.00252 0.06252 0.06593 0.12821 -2.30917 D74 0.60088 0.00277 0.03580 0.16944 0.20568 0.80656 D75 -0.30600 0.00118 0.05132 0.03901 0.09011 -0.21589 D76 2.73226 0.00142 0.02459 0.14252 0.16758 2.89984 D77 -2.39178 0.00189 0.04780 0.05635 0.10582 -2.28596 D78 0.73410 0.00205 0.05147 0.09376 0.14708 0.88118 D79 -0.33334 0.00149 0.05059 0.05760 0.10745 -0.22589 D80 2.79254 0.00165 0.05426 0.09502 0.14871 2.94125 D81 1.70945 0.00173 0.04882 0.06343 0.11180 1.82125 D82 -1.44785 0.00188 0.05249 0.10085 0.15306 -1.29479 D83 0.15373 -0.00081 -0.01739 -0.03787 -0.05510 0.09863 D84 -2.97511 -0.00098 -0.02149 -0.06780 -0.08808 -3.06319 D85 0.10459 -0.00005 -0.02243 -0.00134 -0.02437 0.08022 D86 -2.95117 -0.00058 -0.00256 -0.08493 -0.08931 -3.04048 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.621623 0.001800 NO RMS Displacement 0.102015 0.001200 NO Predicted change in Energy=-9.920718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054619 -1.327576 0.947240 2 6 0 0.838199 -1.428704 -0.543215 3 6 0 -1.224598 -0.614901 0.774892 4 6 0 -0.000503 -0.838754 1.625537 5 1 0 1.995266 -1.676329 1.383104 6 1 0 -0.019199 -0.575237 2.686810 7 6 0 -0.375044 -2.333072 -0.834263 8 1 0 -0.706626 -2.141782 -1.890046 9 1 0 -0.094314 -3.411802 -0.762133 10 6 0 -1.517189 -1.990756 0.126721 11 1 0 -2.504790 -1.995624 -0.393856 12 1 0 -1.561269 -2.756873 0.947374 13 1 0 -2.097611 -0.258252 1.376489 14 1 0 1.753776 -1.782359 -1.078699 15 6 0 -0.919870 0.362293 -0.376297 16 1 0 -1.763612 0.299433 -1.110039 17 6 0 0.439932 -0.017292 -1.021267 18 1 0 0.387733 0.050752 -2.138339 19 6 0 1.371340 1.083195 -0.554703 20 6 0 -0.718484 1.789118 0.062428 21 8 0 0.634799 2.141909 -0.000386 22 8 0 -1.481166 2.669140 0.425253 23 8 0 2.579455 1.244546 -0.580259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509477 0.000000 3 C 2.394251 2.579692 0.000000 4 C 1.346222 2.398947 1.507354 0.000000 5 H 1.093811 2.260714 3.444426 2.177935 0.000000 6 H 2.178348 3.449145 2.260529 1.093659 2.640099 7 C 2.495739 1.540957 2.502645 2.902392 3.311555 8 H 3.437312 2.170005 3.114732 3.815209 4.269705 9 H 2.930188 2.202314 3.385652 3.511459 3.461250 10 C 2.779794 2.512483 1.548778 2.423611 3.743621 11 H 3.861893 3.394007 2.216136 3.418735 4.848715 12 H 2.980899 3.121432 2.175119 2.564190 3.742509 13 H 3.356227 3.697865 1.118602 2.190175 4.331585 14 H 2.190908 1.118077 3.697224 3.358687 2.475890 15 C 2.916507 2.515222 1.540456 2.509002 3.968563 16 H 3.849932 3.174455 2.163217 3.447811 4.924283 17 C 2.443298 1.542476 2.520711 2.806128 3.309451 18 H 3.444608 2.221740 3.395529 3.886993 4.238813 19 C 2.857964 2.567880 3.374943 3.213921 3.429191 20 C 3.693313 3.625526 2.557941 3.140783 4.595426 21 O 3.620990 3.617363 3.414442 3.454213 4.282973 22 O 4.761975 4.807255 3.312551 3.992288 5.646782 23 O 3.357706 3.190550 4.445761 3.982695 3.567573 6 7 8 9 10 6 H 0.000000 7 C 3.951527 0.000000 8 H 4.886127 1.123039 0.000000 9 H 4.466201 1.116992 1.805566 0.000000 10 C 3.286597 1.531393 2.178800 2.198637 0.000000 11 H 4.205492 2.200829 2.343788 2.819855 1.116414 12 H 3.187970 2.181964 3.026501 2.345911 1.123544 13 H 2.477340 3.487053 4.019052 4.304856 2.213681 14 H 4.333548 2.212444 2.615540 2.484097 3.492231 15 C 3.327581 2.787752 2.933821 3.882552 2.479246 16 H 4.268967 2.989022 2.772212 4.084221 2.614434 17 C 3.777822 2.462111 2.565703 3.446051 3.007118 18 H 4.882573 2.822244 2.463022 3.757073 3.595411 19 C 3.897614 3.846932 4.062211 4.732459 4.272834 20 C 3.600910 4.232547 4.389108 5.302741 3.863873 21 O 3.877063 4.662680 4.870344 5.652926 4.661130 22 O 4.216392 5.275605 5.394950 6.349102 4.669587 23 O 4.553938 4.646819 4.897049 5.372495 5.267779 11 12 13 14 15 11 H 0.000000 12 H 1.807936 0.000000 13 H 2.513639 2.591315 0.000000 14 H 4.318550 4.005518 4.814980 0.000000 15 C 2.841136 3.448579 2.201002 3.498755 0.000000 16 H 2.515860 3.689837 2.570096 4.087403 1.119923 17 C 3.602615 3.922456 3.499489 2.201123 1.552139 18 H 3.949375 4.604671 4.315836 2.519763 2.216230 19 C 4.952714 5.059896 4.190776 2.938065 2.408562 20 C 4.209912 4.707383 2.796511 4.491067 1.506275 21 O 5.208744 5.451516 3.888782 4.220752 2.392768 22 O 4.845489 5.451664 3.139184 5.704608 2.505808 23 O 6.031832 5.957400 5.287931 3.176844 3.614589 16 17 18 19 20 16 H 0.000000 17 C 2.227959 0.000000 18 H 2.397400 1.120359 0.000000 19 C 3.278811 1.515346 2.131038 0.000000 20 C 2.164748 2.404047 3.014798 2.290533 0.000000 21 O 3.221556 2.396314 3.000803 1.403793 1.399922 22 O 2.837676 3.605545 4.113483 3.407686 1.219739 23 O 4.476175 2.522753 2.942177 1.219111 3.403822 21 22 23 21 O 0.000000 22 O 2.221812 0.000000 23 O 2.218829 4.419182 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 1.147278 1.002205 1.213078 2 6 0 1.236407 1.199591 -0.280782 3 6 0 0.911472 -1.253888 0.447002 4 6 0 0.910253 -0.268852 1.587974 5 1 0 1.311282 1.851469 1.882613 6 1 0 0.694924 -0.612311 2.603730 7 6 0 2.359210 0.315975 -0.857917 8 1 0 2.201756 0.232887 -1.966755 9 1 0 3.359317 0.786498 -0.696466 10 6 0 2.293602 -1.079070 -0.229658 11 1 0 2.482013 -1.877646 -0.986730 12 1 0 3.081781 -1.171355 0.565708 13 1 0 0.763580 -2.305961 0.797062 14 1 0 1.375043 2.274344 -0.556064 15 6 0 -0.148630 -0.874841 -0.604430 16 1 0 0.059246 -1.471082 -1.529369 17 6 0 -0.079728 0.652739 -0.870677 18 1 0 -0.176173 0.874701 -1.964585 19 6 0 -1.330160 1.184684 -0.200061 20 6 0 -1.569516 -1.092853 -0.154520 21 8 0 -2.194428 0.127864 0.126755 22 8 0 -2.260608 -2.088356 -0.016210 23 8 0 -1.736702 2.298532 0.083306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3101035 0.8769723 0.6607645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0628829985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998268 -0.045780 -0.000271 -0.036947 Ang= -6.75 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 3.60D-02 DF= -1.27D-06 DXR= 2.50D-02 DFR= 6.28D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.22D-04 Max=2.48D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.23D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.34D-06 Max=3.52D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-06 Max=1.59D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.17D-07 Max=2.36D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.90D-08 Max=4.32D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.24D-09 Max=3.54D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.07D-09 Max=7.51D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.47D-05 DF= -2.70D-14 DXR= 1.47D-05 DFR= 2.17D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.04D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.10D-08 Max=4.53D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.09D-08 Max=1.95D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-09 Max=1.28D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.35D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=6.07D-11 Max=3.81D-10 NDo= 1 Linear equations converged to 6.115D-11 6.115D-10 after 5 iterations. SCF Done: E(RAM1) = -0.154102056775 a.u. after 5 cycles Convg = 0.1414D-07 24 Fock formations. S**2 = 0.0000 -V/T = 0.9967 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 -0.005461922 -0.005034945 -0.002771444 2 6 -0.001050322 0.003591063 0.002242072 3 6 -0.001258552 -0.004393383 -0.000457333 4 6 0.001605488 0.005393891 -0.005644493 5 1 0.001081669 0.003420413 -0.000723514 6 1 -0.001259519 -0.003499158 0.000395651 7 6 -0.001584337 0.005158511 0.001389143 8 1 0.000359554 -0.001688286 0.000609502 9 1 0.000728943 0.000951710 0.002252556 10 6 0.006154799 0.001732232 0.001613200 11 1 0.001182043 0.002039035 -0.000904795 12 1 -0.001264176 0.000984192 -0.001787448 13 1 0.000797582 0.000276866 -0.000917401 14 1 -0.000968441 -0.000039684 0.000383298 15 6 0.000101452 -0.005610828 0.001320525 16 1 0.000498057 0.001898522 -0.001728867 17 6 0.000968912 -0.001089190 0.002642323 18 1 -0.000386700 -0.003900478 -0.000216858 19 6 -0.002962246 0.001757006 0.001362247 20 6 0.003734055 0.000562785 0.003381281 21 8 -0.000596321 -0.001565978 -0.001757777 22 8 -0.000030283 -0.000514560 0.000926339 23 8 -0.000389734 -0.000429737 -0.001608208 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154799 RMS 0.002428749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006353769 RMS 0.001332406 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= -9.46D-03 DEPred=-9.92D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 1.4270D+00 2.8550D+00 Trust test= 9.53D-01 RLast= 9.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00485 0.00552 0.00703 0.00735 Eigenvalues --- 0.00882 0.01173 0.01862 0.02135 0.02932 Eigenvalues --- 0.03163 0.03672 0.04353 0.04496 0.04669 Eigenvalues --- 0.04916 0.04940 0.05063 0.05158 0.05528 Eigenvalues --- 0.05784 0.06496 0.07201 0.07571 0.07883 Eigenvalues --- 0.08044 0.08466 0.08726 0.09391 0.10608 Eigenvalues --- 0.12215 0.15781 0.15988 0.16295 0.18495 Eigenvalues --- 0.20791 0.22252 0.23948 0.25001 0.25096 Eigenvalues --- 0.25596 0.26187 0.27365 0.28268 0.28683 Eigenvalues --- 0.29652 0.30585 0.34427 0.36578 0.37083 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38487 0.38881 Eigenvalues --- 0.47576 0.80238 0.91661 RFO step: Lambda=-5.40835482D-03 EMin= 4.28611379D-03 Quartic linear search produced a step of 0.61688. Iteration 1 RMS(Cart)= 0.10363365 RMS(Int)= 0.00506827 Iteration 2 RMS(Cart)= 0.00652073 RMS(Int)= 0.00172141 Iteration 3 RMS(Cart)= 0.00001635 RMS(Int)= 0.00172137 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00172137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85250 -0.00528 0.00701 -0.02990 -0.02325 2.82925 R2 2.54399 -0.00266 -0.00450 -0.00686 -0.01216 2.53183 R3 2.06700 -0.00045 0.00251 -0.00309 -0.00058 2.06642 R4 2.91199 -0.00463 0.00950 -0.02548 -0.01511 2.89687 R5 2.11286 -0.00096 0.00435 -0.00616 -0.00180 2.11105 R6 2.91486 -0.00564 0.01060 -0.03039 -0.02010 2.89476 R7 2.84849 -0.00415 0.00299 -0.02115 -0.01846 2.83002 R8 2.92677 -0.00635 0.00970 -0.03554 -0.02533 2.90143 R9 2.11385 -0.00103 0.00438 -0.00642 -0.00205 2.11181 R10 2.91104 -0.00458 0.00911 -0.02331 -0.01467 2.89637 R11 2.06672 -0.00044 0.00222 -0.00295 -0.00074 2.06598 R12 2.12224 -0.00097 0.00507 -0.00650 -0.00142 2.12081 R13 2.11081 -0.00059 0.00367 -0.00447 -0.00080 2.11001 R14 2.89391 -0.00463 0.00795 -0.02666 -0.01673 2.87719 R15 2.10972 -0.00063 0.00303 -0.00443 -0.00139 2.10832 R16 2.12319 -0.00193 0.00441 -0.01002 -0.00560 2.11759 R17 2.11635 0.00065 0.00348 0.00030 0.00378 2.12013 R18 2.93312 -0.00250 -0.00273 -0.00624 -0.01399 2.91912 R19 2.84645 0.00114 -0.01179 0.01174 -0.00129 2.84515 R20 2.11717 0.00000 0.00434 -0.00251 0.00182 2.11899 R21 2.86359 -0.00156 -0.01222 -0.00483 -0.01772 2.84587 R22 2.65278 -0.00201 0.00570 -0.01023 -0.00122 2.65157 R23 2.30379 -0.00041 -0.00020 -0.00012 -0.00032 2.30346 R24 2.64547 -0.00181 0.00777 -0.00844 0.00229 2.64776 R25 2.30497 -0.00008 -0.00183 0.00092 -0.00091 2.30407 A1 1.99266 0.00030 0.00625 0.00070 0.00398 1.99663 A2 2.08909 -0.00034 -0.00747 0.00080 -0.00618 2.08291 A3 2.20063 0.00007 0.00179 0.00052 0.00276 2.20340 A4 1.91633 -0.00053 0.00298 -0.01418 -0.01135 1.90498 A5 1.95701 0.00008 -0.00022 0.00076 -0.00058 1.95642 A6 1.85640 0.00040 0.00257 0.01723 0.01978 1.87618 A7 1.94834 0.00036 -0.02130 0.00221 -0.01761 1.93073 A8 1.84959 -0.00056 0.00540 -0.00708 -0.00444 1.84515 A9 1.93097 0.00022 0.01239 0.00123 0.01515 1.94612 A10 1.83140 -0.00007 0.00249 0.01311 0.01558 1.84698 A11 1.95804 0.00046 0.00362 0.00284 0.00537 1.96340 A12 1.93402 -0.00052 0.00100 -0.02032 -0.01971 1.91431 A13 1.94000 0.00059 0.00960 0.00562 0.01665 1.95665 A14 1.86309 -0.00052 0.00234 -0.00106 -0.00113 1.86196 A15 1.93268 0.00001 -0.01759 0.00013 -0.01596 1.91672 A16 1.98894 0.00014 0.00440 0.00306 0.00461 1.99355 A17 2.20163 0.00010 0.00290 -0.00139 0.00187 2.20350 A18 2.09203 -0.00019 -0.00697 0.00027 -0.00635 2.08568 A19 1.88605 0.00000 0.00552 0.00341 0.00960 1.89565 A20 1.93554 -0.00043 -0.01785 -0.00679 -0.02357 1.91197 A21 1.91505 0.00042 0.01251 0.00389 0.01290 1.92796 A22 1.87487 0.00030 -0.01084 0.00884 -0.00253 1.87234 A23 1.90886 0.00011 -0.00491 0.00756 0.00308 1.91194 A24 1.94206 -0.00039 0.01507 -0.01606 0.00053 1.94259 A25 1.89684 0.00074 -0.00358 0.01475 0.00711 1.90395 A26 1.94565 -0.00056 -0.00949 -0.01174 -0.01979 1.92586 A27 1.88333 -0.00024 0.01167 -0.00193 0.01056 1.89389 A28 1.94570 -0.00032 0.00873 -0.01584 -0.00611 1.93959 A29 1.91260 0.00001 0.00502 0.00631 0.01237 1.92497 A30 1.87854 0.00036 -0.01193 0.00893 -0.00353 1.87501 A31 1.88071 0.00033 0.00999 0.00585 0.01575 1.89646 A32 1.90572 0.00026 0.01983 0.00144 0.01899 1.92471 A33 1.99290 -0.00083 -0.00883 -0.02058 -0.02530 1.96760 A34 1.95418 -0.00039 -0.01974 -0.00217 -0.02084 1.93334 A35 1.92274 0.00059 -0.01174 0.01114 0.00008 1.92282 A36 1.80859 0.00000 0.00976 0.00379 0.00995 1.81854 A37 1.89779 0.00005 -0.00831 0.00997 -0.00148 1.89631 A38 1.95694 -0.00069 -0.00263 -0.02490 -0.02763 1.92931 A39 1.99368 -0.00004 0.00776 -0.00192 0.01087 2.00456 A40 1.93761 0.00029 0.00038 0.00146 0.00318 1.94080 A41 1.80590 -0.00021 0.01146 0.00596 0.01385 1.81975 A42 1.86661 0.00065 -0.00744 0.01194 0.00429 1.87090 A43 1.92494 0.00119 0.00340 0.00810 0.00676 1.93170 A44 2.34447 -0.00182 0.00948 -0.01698 -0.00543 2.33905 A45 2.01353 0.00063 -0.01297 0.00900 -0.00182 2.01171 A46 1.93359 -0.00016 0.00223 0.00635 0.00225 1.93584 A47 2.32742 -0.00020 0.01231 -0.01198 0.00233 2.32974 A48 2.02192 0.00034 -0.01214 0.00375 -0.00634 2.01558 A49 1.91225 -0.00042 0.00016 0.00052 -0.00118 1.91107 D1 -1.02241 0.00047 0.05406 -0.02338 0.03142 -0.99099 D2 3.08429 0.00034 0.07978 -0.01625 0.06270 -3.13619 D3 0.97142 -0.00024 0.06310 -0.02943 0.03102 1.00244 D4 2.07860 0.00146 0.06568 0.02747 0.09434 2.17294 D5 -0.09788 0.00133 0.09140 0.03460 0.12562 0.02774 D6 -2.21076 0.00075 0.07472 0.02142 0.09394 -2.11681 D7 0.09499 0.00031 -0.08821 0.02803 -0.06018 0.03481 D8 -3.00975 -0.00099 -0.09679 -0.03370 -0.12984 -3.13959 D9 -3.00298 -0.00074 -0.10035 -0.02664 -0.12796 -3.13094 D10 0.17547 -0.00204 -0.10892 -0.08837 -0.19761 -0.02215 D11 2.84007 0.00048 0.03741 0.04720 0.08379 2.92386 D12 -1.39248 0.00060 0.01723 0.05611 0.07311 -1.31937 D13 0.76002 0.00011 0.03311 0.03383 0.06657 0.82659 D14 -1.26163 0.00045 0.02369 0.03933 0.06279 -1.19885 D15 0.78900 0.00056 0.00352 0.04824 0.05210 0.84111 D16 2.94150 0.00008 0.01939 0.02596 0.04556 2.98706 D17 0.84188 0.00056 0.03023 0.03763 0.06851 0.91040 D18 2.89252 0.00068 0.01006 0.04654 0.05783 2.95035 D19 -1.23817 0.00019 0.02594 0.02425 0.05129 -1.18688 D20 -1.12527 0.00070 0.03338 0.04478 0.07906 -1.04621 D21 3.00870 0.00075 0.04067 0.05257 0.09411 3.10280 D22 0.88159 0.00045 0.04673 0.05760 0.10184 0.98343 D23 0.91366 0.00001 0.04047 0.03330 0.07321 0.98688 D24 -1.23556 0.00007 0.04776 0.04109 0.08826 -1.14729 D25 2.92052 -0.00023 0.05382 0.04612 0.09600 3.01652 D26 3.02842 0.00023 0.02505 0.03233 0.05766 3.08608 D27 0.87920 0.00028 0.03235 0.04011 0.07271 0.95191 D28 -1.24790 -0.00002 0.03841 0.04514 0.08044 -1.16746 D29 0.98252 -0.00069 0.06279 -0.03448 0.02773 1.01025 D30 -2.19338 0.00053 0.07107 0.02296 0.09244 -2.10094 D31 3.09096 0.00024 0.07788 -0.01777 0.06143 -3.13080 D32 -0.08495 0.00146 0.08615 0.03967 0.12614 0.04119 D33 -1.02215 0.00020 0.05825 -0.03081 0.03007 -0.99208 D34 2.08513 0.00142 0.06653 0.02663 0.09478 2.17991 D35 -1.15793 0.00086 0.03130 0.04175 0.07353 -1.08441 D36 2.97398 0.00112 0.02911 0.05931 0.08933 3.06330 D37 0.91477 0.00115 0.04181 0.05636 0.09856 1.01333 D38 3.00496 0.00002 0.02033 0.02715 0.04739 3.05236 D39 0.85369 0.00028 0.01814 0.04470 0.06319 0.91688 D40 -1.20552 0.00031 0.03084 0.04176 0.07243 -1.13309 D41 0.89564 -0.00001 0.03469 0.02439 0.05794 0.95358 D42 -1.25564 0.00026 0.03249 0.04194 0.07374 -1.18189 D43 2.96834 0.00028 0.04520 0.03899 0.08298 3.05132 D44 2.90230 -0.00001 0.02566 0.04518 0.07043 2.97273 D45 0.77605 0.00011 0.03210 0.04339 0.07455 0.85060 D46 -1.23893 0.00044 0.01209 0.05004 0.06506 -1.17386 D47 0.91755 0.00062 0.02096 0.04036 0.06245 0.98000 D48 -1.20870 0.00074 0.02740 0.03858 0.06657 -1.14213 D49 3.05951 0.00107 0.00739 0.04522 0.05708 3.11659 D50 -1.19643 0.00022 0.01801 0.03411 0.05218 -1.14425 D51 2.96050 0.00034 0.02445 0.03232 0.05630 3.01680 D52 0.94552 0.00066 0.00444 0.03897 0.04682 0.99234 D53 0.27903 -0.00029 -0.06258 -0.04053 -0.10349 0.17554 D54 2.43028 -0.00070 -0.07121 -0.05562 -0.12754 2.30274 D55 -1.77517 -0.00044 -0.07737 -0.05034 -0.12779 -1.90295 D56 -1.78695 -0.00061 -0.07374 -0.05150 -0.12498 -1.91193 D57 0.36430 -0.00101 -0.08237 -0.06660 -0.14903 0.21527 D58 2.44204 -0.00075 -0.08853 -0.06131 -0.14928 2.29276 D59 2.42769 -0.00080 -0.06657 -0.05739 -0.12413 2.30356 D60 -1.70425 -0.00121 -0.07520 -0.07248 -0.14818 -1.85243 D61 0.37349 -0.00095 -0.08136 -0.06720 -0.14843 0.22506 D62 0.25011 -0.00066 -0.06159 -0.05434 -0.11618 0.13393 D63 2.41089 -0.00130 -0.07048 -0.07790 -0.14977 2.26111 D64 -1.87558 -0.00053 -0.07287 -0.06028 -0.13588 -2.01146 D65 -1.83114 -0.00100 -0.07515 -0.06123 -0.13503 -1.96617 D66 0.32964 -0.00164 -0.08404 -0.08478 -0.16862 0.16102 D67 2.32636 -0.00086 -0.08642 -0.06717 -0.15473 2.17162 D68 2.38033 -0.00150 -0.05707 -0.07562 -0.13059 2.24975 D69 -1.74208 -0.00214 -0.06597 -0.09917 -0.16418 -1.90625 D70 0.25464 -0.00137 -0.06835 -0.08156 -0.15028 0.10436 D71 1.85512 0.00119 0.08134 0.09251 0.17072 2.02583 D72 -1.31234 0.00038 0.12913 -0.00352 0.12318 -1.18917 D73 -2.30917 0.00148 0.07909 0.09400 0.17353 -2.13563 D74 0.80656 0.00067 0.12688 -0.00203 0.12599 0.93255 D75 -0.21589 0.00131 0.05559 0.09906 0.15471 -0.06118 D76 2.89984 0.00050 0.10337 0.00302 0.10717 3.00701 D77 -2.28596 0.00082 0.06528 0.02561 0.09355 -2.19241 D78 0.88118 0.00061 0.09073 0.01914 0.11225 0.99343 D79 -0.22589 0.00074 0.06628 0.04049 0.10652 -0.11937 D80 2.94125 0.00053 0.09173 0.03402 0.12522 3.06647 D81 1.82125 0.00125 0.06897 0.05002 0.11861 1.93986 D82 -1.29479 0.00104 0.09442 0.04355 0.13731 -1.15749 D83 0.09863 -0.00004 -0.03399 0.01996 -0.01333 0.08531 D84 -3.06319 0.00008 -0.05433 0.02466 -0.02828 -3.09147 D85 0.08022 -0.00087 -0.01503 -0.07681 -0.09264 -0.01242 D86 -3.04048 -0.00020 -0.05509 0.00105 -0.05455 -3.09503 Item Value Threshold Converged? Maximum Force 0.006354 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.614648 0.001800 NO RMS Displacement 0.103208 0.001200 NO Predicted change in Energy=-4.661900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026819 -1.283710 0.978036 2 6 0 0.846516 -1.404254 -0.503345 3 6 0 -1.256575 -0.632660 0.762567 4 6 0 -0.060585 -0.858492 1.635129 5 1 0 1.999137 -1.517718 1.420287 6 1 0 -0.143588 -0.700621 2.713751 7 6 0 -0.329673 -2.344089 -0.791881 8 1 0 -0.604092 -2.252029 -1.876199 9 1 0 -0.014610 -3.401103 -0.618131 10 6 0 -1.529318 -1.975663 0.070237 11 1 0 -2.460497 -1.914745 -0.541261 12 1 0 -1.695586 -2.754855 0.858215 13 1 0 -2.142774 -0.268359 1.337708 14 1 0 1.773238 -1.766295 -1.011354 15 6 0 -0.906973 0.369394 -0.343238 16 1 0 -1.747698 0.392309 -1.085780 17 6 0 0.418461 -0.030390 -1.028514 18 1 0 0.307523 -0.052701 -2.144112 19 6 0 1.361810 1.095833 -0.697364 20 6 0 -0.645259 1.753805 0.187528 21 8 0 0.681467 2.137494 -0.048596 22 8 0 -1.352609 2.601930 0.704182 23 8 0 2.545711 1.297991 -0.905516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497174 0.000000 3 C 2.384152 2.573108 0.000000 4 C 1.339787 2.386160 1.497584 0.000000 5 H 1.093502 2.245388 3.437380 2.173290 0.000000 6 H 2.173143 3.438766 2.247327 1.093270 2.632862 7 C 2.469227 1.532959 2.490873 2.858284 3.316615 8 H 3.426978 2.169727 3.164045 3.816644 4.264134 9 H 2.848803 2.177641 3.333629 3.397671 3.428916 10 C 2.799417 2.509998 1.535372 2.419532 3.805567 11 H 3.855885 3.346398 2.189324 3.407627 4.888112 12 H 3.096791 3.184376 2.169238 2.621644 3.936675 13 H 3.347629 3.689930 1.117519 2.184543 4.327024 14 H 2.178923 1.117122 3.689403 3.345278 2.454730 15 C 2.866717 2.499236 1.532690 2.477502 3.888018 16 H 3.842697 3.208865 2.169827 3.437179 4.895645 17 C 2.442776 1.531841 2.525163 2.830236 3.272202 18 H 3.432285 2.193017 3.351349 3.881684 4.208654 19 C 2.929404 2.560001 3.460495 3.359036 3.423635 20 C 3.556296 3.560342 2.529742 3.043270 4.383535 21 O 3.588575 3.574635 3.476743 3.515893 4.153846 22 O 4.564523 4.726921 3.236542 3.809267 5.358965 23 O 3.538359 3.217318 4.579006 4.230612 3.692739 6 7 8 9 10 6 H 0.000000 7 C 3.876220 0.000000 8 H 4.866886 1.122286 0.000000 9 H 4.290767 1.116571 1.802941 0.000000 10 C 3.245636 1.522542 2.172794 2.190906 0.000000 11 H 4.175796 2.188049 2.311290 2.863134 1.115677 12 H 3.173577 2.181116 2.986840 2.328716 1.120578 13 H 2.465176 3.482979 4.078196 4.262449 2.213075 14 H 4.322765 2.191860 2.575965 2.454307 3.481458 15 C 3.327593 2.810257 3.051813 3.884395 2.461213 16 H 4.266627 3.095972 2.987494 4.196696 2.644117 17 C 3.843131 2.443134 2.588410 3.423109 2.963981 18 H 4.921599 2.735874 2.395801 3.693803 3.460507 19 C 4.138741 3.834464 4.057413 4.703535 4.287414 20 C 3.557764 4.225112 4.506370 5.255462 3.834612 21 O 4.045512 4.653973 4.925516 5.611145 4.671161 22 O 4.050549 5.267610 5.547933 6.290879 4.624659 23 O 4.932127 4.641713 4.844185 5.359041 5.317402 11 12 13 14 15 11 H 0.000000 12 H 1.802611 0.000000 13 H 2.518345 2.571489 0.000000 14 H 4.262340 4.062669 4.805939 0.000000 15 C 2.769467 3.438944 2.181630 3.491572 0.000000 16 H 2.475295 3.699523 2.542805 4.130629 1.121923 17 C 3.475142 3.930859 3.495076 2.202064 1.544734 18 H 3.701118 4.508664 4.263042 2.523463 2.212761 19 C 4.868057 5.157063 4.276054 2.908546 2.408421 20 C 4.157462 4.677716 2.766697 4.435938 1.505590 21 O 5.151243 5.514323 3.960593 4.166345 2.395022 22 O 4.814447 5.369964 3.043727 5.638739 2.505973 23 O 5.959571 6.125758 5.428388 3.161924 3.619320 16 17 18 19 20 16 H 0.000000 17 C 2.207758 0.000000 18 H 2.354152 1.121323 0.000000 19 C 3.211674 1.505970 2.126906 0.000000 20 C 2.165723 2.406991 3.099645 2.290040 0.000000 21 O 3.165796 2.393560 3.054174 1.403148 1.401132 22 O 2.870973 3.614973 4.232716 3.405985 1.219259 23 O 4.391596 2.510960 2.892745 1.218941 3.403645 21 22 23 21 O 0.000000 22 O 2.218071 0.000000 23 O 2.216864 4.414554 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 1.057390 0.839253 1.357651 2 6 0 1.138310 1.275160 -0.072373 3 6 0 1.014098 -1.274040 0.254790 4 6 0 0.967996 -0.486670 1.527849 5 1 0 1.053647 1.594319 2.148604 6 1 0 0.897461 -1.012445 2.483791 7 6 0 2.335075 0.588513 -0.740380 8 1 0 2.257739 0.734011 -1.850504 9 1 0 3.281145 1.078812 -0.406777 10 6 0 2.341108 -0.900127 -0.420933 11 1 0 2.491516 -1.508883 -1.343716 12 1 0 3.179226 -1.143383 0.281975 13 1 0 0.926329 -2.374373 0.429184 14 1 0 1.217052 2.385266 -0.169456 15 6 0 -0.104321 -0.805604 -0.682678 16 1 0 0.051815 -1.274284 -1.689988 17 6 0 -0.103146 0.735443 -0.789332 18 1 0 -0.114677 1.067796 -1.860207 19 6 0 -1.416382 1.150539 -0.180193 20 6 0 -1.477336 -1.138620 -0.162359 21 8 0 -2.206586 0.027120 0.106741 22 8 0 -2.081317 -2.184935 0.002038 23 8 0 -1.931847 2.226575 0.069326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116530 0.8816010 0.6603717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5774416581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998558 -0.044950 -0.000060 -0.029352 Ang= -6.15 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 7.35D-03 DF= -4.41D-08 DXR= 5.23D-03 DFR= 2.73D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.93D-04 Max=1.86D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.27D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.08D-06 Max=6.26D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-06 Max=2.30D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.84D-07 Max=2.42D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.11D-08 Max=5.06D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.84D-09 Max=6.39D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.40D-09 Max=1.50D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.61D-04 DF= -2.43D-12 DXR= 1.61D-04 DFR= 2.59D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-07 Max=2.20D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.05D-08 Max=4.35D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-08 Max=1.62D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-09 Max=2.45D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.48D-10 Max=3.60D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=6.39D-11 Max=4.44D-10 NDo= 1 Linear equations converged to 6.727D-11 6.727D-10 after 5 iterations. SCF Done: E(RAM1) = -0.158199316603 a.u. after 5 cycles Convg = 0.1446D-07 24 Fock formations. S**2 = 0.0000 -V/T = 0.9967 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 0.006302804 -0.002114908 0.001471317 2 6 0.003349231 -0.000321972 -0.003188417 3 6 -0.004401757 -0.000567630 0.000286873 4 6 -0.001448454 0.001831684 0.006770501 5 1 0.000183897 -0.000497762 0.000792413 6 1 0.000485737 0.000366984 0.000585527 7 6 -0.001557411 -0.003192478 -0.003895402 8 1 0.000351737 -0.001159582 0.000059605 9 1 -0.000285591 -0.001018689 0.001782139 10 6 -0.001515330 -0.002076258 0.001863704 11 1 -0.000853962 0.000631404 -0.001677530 12 1 -0.000370053 -0.000307977 -0.000368464 13 1 -0.000813267 -0.000839567 0.000487112 14 1 0.001117841 0.001180803 -0.000867144 15 6 -0.003455315 0.000491547 -0.000257613 16 1 -0.000200062 0.002255378 0.000211275 17 6 0.000780527 -0.000163511 -0.003754915 18 1 -0.000638758 -0.001862191 -0.000933394 19 6 -0.000556314 0.006222957 0.003041413 20 6 0.003780392 0.005848515 -0.004918237 21 8 -0.000726262 -0.003548557 0.000733196 22 8 -0.000942841 -0.000415756 0.002658916 23 8 0.001413209 -0.000742432 -0.000882875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770501 RMS 0.002335864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005934230 RMS 0.001379254 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= -4.10D-03 DEPred=-4.66D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-01 DXNew= 2.4000D+00 2.8812D+00 Trust test= 8.79D-01 RLast= 9.60D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00501 0.00539 0.00708 0.00770 Eigenvalues --- 0.00885 0.01273 0.01851 0.02132 0.02912 Eigenvalues --- 0.03185 0.03722 0.04412 0.04483 0.04757 Eigenvalues --- 0.04846 0.04942 0.04990 0.05112 0.05564 Eigenvalues --- 0.05708 0.06392 0.07384 0.07668 0.08027 Eigenvalues --- 0.08129 0.08368 0.08749 0.09415 0.10598 Eigenvalues --- 0.12265 0.15725 0.15994 0.16349 0.18594 Eigenvalues --- 0.20750 0.22344 0.24125 0.24955 0.25163 Eigenvalues --- 0.25600 0.26214 0.27203 0.28431 0.29186 Eigenvalues --- 0.30126 0.30706 0.35076 0.36595 0.37114 Eigenvalues --- 0.37197 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.38780 0.42462 Eigenvalues --- 0.51366 0.80243 0.91665 RFO step: Lambda=-2.57826625D-03 EMin= 3.19524450D-03 Quartic linear search produced a step of 0.11027. Iteration 1 RMS(Cart)= 0.05551100 RMS(Int)= 0.00222956 Iteration 2 RMS(Cart)= 0.00237696 RMS(Int)= 0.00055664 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00055663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82925 0.00536 -0.00256 0.01155 0.00907 2.83831 R2 2.53183 0.00593 -0.00134 0.01087 0.00969 2.54152 R3 2.06642 0.00059 -0.00006 0.00065 0.00059 2.06701 R4 2.89687 0.00579 -0.00167 0.00850 0.00685 2.90373 R5 2.11105 0.00094 -0.00020 0.00034 0.00014 2.11119 R6 2.89476 0.00387 -0.00222 0.00727 0.00483 2.89959 R7 2.83002 0.00552 -0.00204 0.01515 0.01316 2.84318 R8 2.90143 0.00373 -0.00279 0.00479 0.00214 2.90357 R9 2.11181 0.00062 -0.00023 -0.00056 -0.00079 2.11102 R10 2.89637 0.00570 -0.00162 0.00743 0.00576 2.90212 R11 2.06598 0.00059 -0.00008 0.00070 0.00062 2.06660 R12 2.12081 -0.00024 -0.00016 -0.00300 -0.00316 2.11766 R13 2.11001 0.00116 -0.00009 0.00132 0.00123 2.11124 R14 2.87719 0.00366 -0.00184 0.00379 0.00219 2.87938 R15 2.10832 0.00167 -0.00015 0.00275 0.00260 2.11092 R16 2.11759 0.00001 -0.00062 -0.00299 -0.00361 2.11398 R17 2.12013 0.00006 0.00042 -0.00054 -0.00012 2.12001 R18 2.91912 0.00392 -0.00154 0.01135 0.00867 2.92780 R19 2.84515 0.00335 -0.00014 0.01457 0.01491 2.86007 R20 2.11899 0.00103 0.00020 0.00142 0.00162 2.12061 R21 2.84587 0.00372 -0.00195 0.01348 0.01069 2.85656 R22 2.65157 -0.00157 -0.00013 -0.00627 -0.00620 2.64536 R23 2.30346 0.00140 -0.00004 0.00319 0.00315 2.30662 R24 2.64776 -0.00145 0.00025 -0.00674 -0.00551 2.64225 R25 2.30407 0.00138 -0.00010 0.00372 0.00362 2.30769 A1 1.99663 -0.00036 0.00044 -0.00121 -0.00113 1.99550 A2 2.08291 0.00074 -0.00068 0.00403 0.00343 2.08634 A3 2.20340 -0.00038 0.00030 -0.00264 -0.00227 2.20113 A4 1.90498 -0.00023 -0.00125 -0.00993 -0.01122 1.89376 A5 1.95642 -0.00038 -0.00006 -0.00168 -0.00181 1.95461 A6 1.87618 0.00041 0.00218 0.00720 0.00929 1.88547 A7 1.93073 0.00073 -0.00194 0.00758 0.00597 1.93670 A8 1.84515 -0.00034 -0.00049 0.00531 0.00427 1.84942 A9 1.94612 -0.00020 0.00167 -0.00826 -0.00626 1.93985 A10 1.84698 0.00016 0.00172 0.01044 0.01199 1.85897 A11 1.96340 -0.00045 0.00059 -0.00244 -0.00190 1.96151 A12 1.91431 0.00010 -0.00217 -0.00776 -0.00999 1.90432 A13 1.95665 0.00003 0.00184 -0.00491 -0.00278 1.95387 A14 1.86196 -0.00011 -0.00013 0.00140 0.00092 1.86287 A15 1.91672 0.00027 -0.00176 0.00340 0.00185 1.91858 A16 1.99355 -0.00046 0.00051 -0.00065 -0.00054 1.99302 A17 2.20350 -0.00021 0.00021 -0.00246 -0.00218 2.20132 A18 2.08568 0.00068 -0.00070 0.00319 0.00257 2.08825 A19 1.89565 0.00004 0.00106 0.00431 0.00565 1.90130 A20 1.91197 0.00053 -0.00260 0.00151 -0.00068 1.91129 A21 1.92796 -0.00014 0.00142 -0.00103 -0.00088 1.92707 A22 1.87234 0.00005 -0.00028 0.00351 0.00305 1.87539 A23 1.91194 -0.00004 0.00034 0.00451 0.00515 1.91710 A24 1.94259 -0.00043 0.00006 -0.01229 -0.01184 1.93075 A25 1.90395 0.00068 0.00078 0.01008 0.00972 1.91367 A26 1.92586 0.00000 -0.00218 -0.00266 -0.00439 1.92147 A27 1.89389 -0.00013 0.00116 0.00011 0.00150 1.89539 A28 1.93959 -0.00058 -0.00067 -0.00936 -0.00975 1.92983 A29 1.92497 -0.00023 0.00136 -0.00156 0.00013 1.92510 A30 1.87501 0.00025 -0.00039 0.00337 0.00281 1.87782 A31 1.89646 -0.00002 0.00174 0.00429 0.00614 1.90260 A32 1.92471 -0.00037 0.00209 -0.00522 -0.00409 1.92062 A33 1.96760 0.00123 -0.00279 0.00516 0.00332 1.97093 A34 1.93334 0.00038 -0.00230 0.00694 0.00489 1.93823 A35 1.92282 -0.00043 0.00001 -0.00842 -0.00862 1.91420 A36 1.81854 -0.00080 0.00110 -0.00291 -0.00196 1.81658 A37 1.89631 0.00083 -0.00016 0.00905 0.00830 1.90461 A38 1.92931 -0.00079 -0.00305 -0.01149 -0.01442 1.91489 A39 2.00456 0.00022 0.00120 -0.00984 -0.00777 1.99678 A40 1.94080 0.00009 0.00035 0.00155 0.00213 1.94292 A41 1.81975 -0.00128 0.00153 -0.00271 -0.00192 1.81783 A42 1.87090 0.00091 0.00047 0.01411 0.01462 1.88552 A43 1.93170 0.00035 0.00075 0.00667 0.00519 1.93689 A44 2.33905 -0.00150 -0.00060 -0.01047 -0.01091 2.32814 A45 2.01171 0.00116 -0.00020 0.00622 0.00616 2.01787 A46 1.93584 0.00013 0.00025 0.00319 0.00099 1.93683 A47 2.32974 -0.00094 0.00026 -0.00280 -0.00548 2.32426 A48 2.01558 0.00090 -0.00070 0.00810 0.00438 2.01996 A49 1.91107 0.00160 -0.00013 0.00406 0.00413 1.91520 D1 -0.99099 0.00001 0.00346 -0.00760 -0.00385 -0.99484 D2 -3.13619 -0.00050 0.00691 -0.00908 -0.00234 -3.13854 D3 1.00244 -0.00029 0.00342 -0.00260 0.00029 1.00273 D4 2.17294 0.00002 0.01040 -0.01571 -0.00496 2.16798 D5 0.02774 -0.00049 0.01385 -0.01719 -0.00345 0.02429 D6 -2.11681 -0.00028 0.01036 -0.01071 -0.00082 -2.11763 D7 0.03481 0.00000 -0.00664 -0.00937 -0.01603 0.01878 D8 -3.13959 0.00015 -0.01432 -0.00639 -0.02066 3.12293 D9 -3.13094 0.00001 -0.01411 -0.00050 -0.01475 3.13750 D10 -0.02215 0.00016 -0.02179 0.00248 -0.01938 -0.04153 D11 2.92386 0.00064 0.00924 0.05649 0.06543 2.98929 D12 -1.31937 0.00102 0.00806 0.06399 0.07194 -1.24743 D13 0.82659 0.00075 0.00734 0.04888 0.05606 0.88265 D14 -1.19885 0.00050 0.00692 0.05265 0.05944 -1.13940 D15 0.84111 0.00088 0.00575 0.06015 0.06595 0.90706 D16 2.98706 0.00061 0.00502 0.04503 0.05007 3.03714 D17 0.91040 0.00046 0.00755 0.05012 0.05783 0.96822 D18 2.95035 0.00084 0.00638 0.05762 0.06434 3.01468 D19 -1.18688 0.00056 0.00566 0.04250 0.04846 -1.13842 D20 -1.04621 0.00021 0.00872 0.03337 0.04230 -1.00391 D21 3.10280 0.00006 0.01038 0.03281 0.04345 -3.13694 D22 0.98343 -0.00069 0.01123 0.03019 0.04082 1.02425 D23 0.98688 -0.00003 0.00807 0.02797 0.03591 1.02279 D24 -1.14729 -0.00018 0.00973 0.02740 0.03705 -1.11024 D25 3.01652 -0.00093 0.01059 0.02478 0.03442 3.05094 D26 3.08608 0.00054 0.00636 0.03584 0.04228 3.12837 D27 0.95191 0.00038 0.00802 0.03527 0.04343 0.99534 D28 -1.16746 -0.00037 0.00887 0.03266 0.04080 -1.12666 D29 1.01025 0.00003 0.00306 -0.00457 -0.00176 1.00849 D30 -2.10094 -0.00010 0.01019 -0.00723 0.00263 -2.09831 D31 -3.13080 -0.00009 0.00677 -0.00508 0.00176 -3.12904 D32 0.04119 -0.00022 0.01391 -0.00773 0.00616 0.04735 D33 -0.99208 0.00002 0.00332 -0.00798 -0.00427 -0.99635 D34 2.17991 -0.00011 0.01045 -0.01064 0.00013 2.18004 D35 -1.08441 -0.00012 0.00811 0.04346 0.05163 -1.03278 D36 3.06330 0.00015 0.00985 0.05020 0.06025 3.12355 D37 1.01333 -0.00008 0.01087 0.04757 0.05847 1.07181 D38 3.05236 0.00031 0.00523 0.04244 0.04761 3.09997 D39 0.91688 0.00058 0.00697 0.04918 0.05623 0.97311 D40 -1.13309 0.00035 0.00799 0.04655 0.05446 -1.07863 D41 0.95358 0.00002 0.00639 0.04024 0.04637 0.99995 D42 -1.18189 0.00029 0.00813 0.04698 0.05499 -1.12690 D43 3.05132 0.00006 0.00915 0.04435 0.05322 3.10454 D44 2.97273 0.00097 0.00777 0.04808 0.05555 3.02828 D45 0.85060 0.00075 0.00822 0.04002 0.04812 0.89872 D46 -1.17386 0.00123 0.00717 0.04385 0.05117 -1.12269 D47 0.98000 0.00079 0.00689 0.03893 0.04596 1.02596 D48 -1.14213 0.00057 0.00734 0.03087 0.03853 -1.10360 D49 3.11659 0.00104 0.00629 0.03469 0.04158 -3.12501 D50 -1.14425 0.00065 0.00575 0.04205 0.04770 -1.09656 D51 3.01680 0.00043 0.00621 0.03399 0.04027 3.05706 D52 0.99234 0.00091 0.00516 0.03782 0.04331 1.03565 D53 0.17554 -0.00045 -0.01141 -0.06127 -0.07281 0.10273 D54 2.30274 -0.00036 -0.01406 -0.06390 -0.07817 2.22457 D55 -1.90295 -0.00057 -0.01409 -0.06667 -0.08077 -1.98373 D56 -1.91193 -0.00039 -0.01378 -0.06880 -0.08252 -1.99445 D57 0.21527 -0.00030 -0.01643 -0.07143 -0.08788 0.12739 D58 2.29276 -0.00051 -0.01646 -0.07420 -0.09049 2.20228 D59 2.30356 -0.00016 -0.01369 -0.06844 -0.08225 2.22131 D60 -1.85243 -0.00008 -0.01634 -0.07108 -0.08761 -1.94004 D61 0.22506 -0.00028 -0.01637 -0.07385 -0.09022 0.13485 D62 0.13393 -0.00064 -0.01281 -0.04978 -0.06274 0.07119 D63 2.26111 -0.00102 -0.01651 -0.05710 -0.07387 2.18725 D64 -2.01146 -0.00061 -0.01498 -0.04137 -0.05682 -2.06828 D65 -1.96617 -0.00061 -0.01489 -0.05623 -0.07093 -2.03710 D66 0.16102 -0.00099 -0.01859 -0.06355 -0.08205 0.07896 D67 2.17162 -0.00059 -0.01706 -0.04782 -0.06500 2.10662 D68 2.24975 0.00016 -0.01440 -0.04808 -0.06206 2.18769 D69 -1.90625 -0.00022 -0.01810 -0.05540 -0.07319 -1.97944 D70 0.10436 0.00019 -0.01657 -0.03967 -0.05614 0.04822 D71 2.02583 -0.00099 0.01882 -0.00858 0.00973 2.03557 D72 -1.18917 0.00087 0.01358 0.14543 0.15826 -1.03090 D73 -2.13563 -0.00048 0.01913 -0.00557 0.01371 -2.12193 D74 0.93255 0.00138 0.01389 0.14845 0.16223 1.09478 D75 -0.06118 -0.00070 0.01706 -0.00319 0.01414 -0.04704 D76 3.00701 0.00116 0.01182 0.15083 0.16267 -3.11351 D77 -2.19241 -0.00011 0.01032 0.06669 0.07785 -2.11457 D78 0.99343 -0.00022 0.01238 -0.00729 0.00575 0.99918 D79 -0.11937 0.00018 0.01175 0.07064 0.08254 -0.03683 D80 3.06647 0.00007 0.01381 -0.00334 0.01045 3.07691 D81 1.93986 0.00008 0.01308 0.07748 0.09072 2.03058 D82 -1.15749 -0.00003 0.01514 0.00350 0.01862 -1.13886 D83 0.08531 -0.00052 -0.00147 -0.07536 -0.07698 0.00833 D84 -3.09147 -0.00051 -0.00312 -0.01702 -0.01936 -3.11083 D85 -0.01242 0.00079 -0.01021 0.04835 0.03800 0.02558 D86 -3.09503 -0.00063 -0.00602 -0.07494 -0.08178 3.10637 Item Value Threshold Converged? Maximum Force 0.005934 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.344610 0.001800 NO RMS Displacement 0.055459 0.001200 NO Predicted change in Energy=-1.646622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021785 -1.255666 0.988520 2 6 0 0.851851 -1.390129 -0.497737 3 6 0 -1.278129 -0.636186 0.748712 4 6 0 -0.083687 -0.849976 1.638245 5 1 0 1.995430 -1.464599 1.441057 6 1 0 -0.180319 -0.704891 2.717860 7 6 0 -0.302186 -2.367398 -0.770212 8 1 0 -0.540991 -2.351961 -1.864979 9 1 0 0.019362 -3.405727 -0.512020 10 6 0 -1.534663 -1.971717 0.033595 11 1 0 -2.426794 -1.884895 -0.633016 12 1 0 -1.762436 -2.750679 0.803502 13 1 0 -2.174702 -0.287755 1.316754 14 1 0 1.791133 -1.731603 -0.997005 15 6 0 -0.918114 0.386030 -0.339384 16 1 0 -1.766311 0.455745 -1.070322 17 6 0 0.394352 -0.032886 -1.048150 18 1 0 0.253616 -0.102950 -2.159263 19 6 0 1.346018 1.107671 -0.768017 20 6 0 -0.612820 1.759045 0.219412 21 8 0 0.713072 2.120644 -0.038026 22 8 0 -1.258756 2.552125 0.886541 23 8 0 2.524137 1.298829 -1.023721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501971 0.000000 3 C 2.393923 2.580480 0.000000 4 C 1.344915 2.393620 1.504548 0.000000 5 H 1.093813 2.252164 3.446998 2.177010 0.000000 6 H 2.176930 3.446010 2.255537 1.093597 2.634628 7 C 2.466169 1.536587 2.501338 2.854992 3.314181 8 H 3.433161 2.175886 3.212264 3.838967 4.260366 9 H 2.806998 2.180797 3.308064 3.341575 3.389297 10 C 2.821354 2.513166 1.536504 2.436911 3.834015 11 H 3.862383 3.318524 2.188122 3.423424 4.902498 12 H 3.165625 3.221616 2.169939 2.669769 4.022690 13 H 3.355908 3.696976 1.117103 2.189016 4.334791 14 H 2.181908 1.117195 3.697004 3.352128 2.461134 15 C 2.867351 2.512488 1.535737 2.476892 3.883753 16 H 3.865389 3.254209 2.177044 3.445644 4.913801 17 C 2.457008 1.534396 2.527820 2.848311 3.287766 18 H 3.439095 2.185265 3.329700 3.884956 4.224962 19 C 2.962417 2.560520 3.496806 3.415631 3.452292 20 C 3.514533 3.546387 2.541639 3.016630 4.322877 21 O 3.542396 3.543462 3.490551 3.502755 4.084862 22 O 4.439655 4.681053 3.191348 3.676974 5.199162 23 O 3.582125 3.209937 4.619851 4.301647 3.740481 6 7 8 9 10 6 H 0.000000 7 C 3.865932 0.000000 8 H 4.883169 1.120616 0.000000 9 H 4.215034 1.117221 1.804139 0.000000 10 C 3.262572 1.523702 2.176363 2.183821 0.000000 11 H 4.203264 2.183023 2.300465 2.882923 1.117052 12 H 3.217625 2.180782 2.961705 2.309651 1.118668 13 H 2.472785 3.490940 4.129575 4.228485 2.211759 14 H 4.329086 2.199467 2.564571 2.485372 3.490087 15 C 3.328842 2.854181 3.156939 3.909742 2.465404 16 H 4.267642 3.194348 3.164823 4.290838 2.676726 17 C 3.868419 2.452012 2.630625 3.435711 2.941145 18 H 4.933250 2.714056 2.403342 3.698191 3.390996 19 C 4.215023 3.846127 4.090622 4.711297 4.292265 20 C 3.535573 4.254807 4.609797 5.254476 3.847455 21 O 4.046814 4.659331 4.991456 5.589873 4.669567 22 O 3.889076 5.278406 5.668873 6.251845 4.611810 23 O 5.032733 4.636118 4.840557 5.354305 5.318669 11 12 13 14 15 11 H 0.000000 12 H 1.804033 0.000000 13 H 2.532984 2.549389 0.000000 14 H 4.236377 4.111958 4.813110 0.000000 15 C 2.742158 3.443546 2.185358 3.500980 0.000000 16 H 2.471046 3.713809 2.533319 4.176754 1.121859 17 C 3.400167 3.932778 3.501109 2.199831 1.549324 18 H 3.562211 4.455659 4.244240 2.523353 2.219012 19 C 4.817446 5.197983 4.323072 2.883062 2.414703 20 C 4.158778 4.690457 2.798754 4.409455 1.513482 21 O 5.124169 5.528661 3.996880 4.113596 2.400098 22 O 4.833272 5.327318 3.014790 5.585687 2.512150 23 O 5.899191 6.173489 5.483991 3.117937 3.626377 16 17 18 19 20 16 H 0.000000 17 C 2.215336 0.000000 18 H 2.361787 1.122180 0.000000 19 C 3.194212 1.511626 2.143482 0.000000 20 C 2.166229 2.414979 3.142584 2.288307 0.000000 21 O 3.159883 2.399921 3.107269 1.399865 1.398219 22 O 2.912342 3.627406 4.314350 3.407177 1.221176 23 O 4.372746 2.511980 2.899949 1.220610 3.405536 21 22 23 21 O 0.000000 22 O 2.220159 0.000000 23 O 2.219669 4.419290 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 1.000936 0.749748 1.421414 2 6 0 1.098423 1.292687 0.024406 3 6 0 1.045021 -1.283731 0.158923 4 6 0 0.959590 -0.592643 1.492626 5 1 0 0.949947 1.442078 2.266699 6 1 0 0.905583 -1.188377 2.408125 7 6 0 2.346073 0.695617 -0.644903 8 1 0 2.340362 0.966662 -1.732231 9 1 0 3.263386 1.144998 -0.192381 10 6 0 2.358440 -0.820120 -0.489799 11 1 0 2.491909 -1.315152 -1.482237 12 1 0 3.209956 -1.136513 0.163068 13 1 0 0.995098 -2.395827 0.252037 14 1 0 1.133280 2.409258 0.011011 15 6 0 -0.093833 -0.782205 -0.741062 16 1 0 0.040166 -1.206748 -1.770808 17 6 0 -0.101488 0.766743 -0.774323 18 1 0 -0.053908 1.152494 -1.827043 19 6 0 -1.447905 1.142172 -0.198800 20 6 0 -1.465281 -1.146016 -0.214372 21 8 0 -2.200157 0.000616 0.102182 22 8 0 -2.006619 -2.210265 0.041749 23 8 0 -1.977679 2.208850 0.068457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3057935 0.8838843 0.6609795 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2687561911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.020446 0.003292 -0.009054 Ang= -2.59 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -6.82D-02 DF= -9.40D-07 DXR= 5.12D-02 DFR= 1.22D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.34D-04 Max=1.13D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.05D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.19D-06 Max=6.73D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-06 Max=1.91D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.28D-07 Max=1.74D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.91D-08 Max=4.22D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.10D-09 Max=4.28D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.07D-09 Max=9.23D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.82D-04 DF= -1.51D-12 DXR= 1.82D-04 DFR= 3.31D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-07 Max=1.60D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.87D-08 Max=3.17D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.57D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-09 Max=1.94D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.82D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=4.32D-11 Max=2.64D-10 NDo= 1 Linear equations converged to 4.698D-11 4.698D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159211429610 a.u. after 5 cycles Convg = 0.1046D-07 23 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 -0.001177378 0.000993521 0.000885833 2 6 0.000693200 0.000561581 0.000820445 3 6 0.001852520 0.000195631 0.000667638 4 6 -0.000027814 -0.001568413 -0.000858227 5 1 -0.000384246 -0.000680029 0.000311755 6 1 0.000355773 0.000883932 -0.000205497 7 6 0.000354613 -0.000805256 -0.001529819 8 1 0.000391067 -0.000640186 -0.000210174 9 1 0.000488393 -0.000589387 0.001022282 10 6 -0.000436875 0.000664420 0.001085070 11 1 -0.000784960 0.000641983 -0.000746608 12 1 -0.000420516 -0.000721600 0.000385823 13 1 -0.000592275 -0.000625892 0.000506818 14 1 0.000556479 0.000744769 -0.000746597 15 6 -0.000861096 0.003291060 -0.002612873 16 1 0.000449075 0.001029235 0.000339196 17 6 -0.000889037 0.002389488 -0.003089324 18 1 -0.000516670 -0.000529794 0.000190488 19 6 0.002254877 -0.001902019 0.005931895 20 6 0.002320160 -0.003965134 0.008235482 21 8 -0.001288560 0.001019594 -0.004258870 22 8 0.000333898 -0.000720391 -0.004584507 23 8 -0.002670626 0.000332886 -0.001540230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008235482 RMS 0.001891001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003148983 RMS 0.000667156 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= -1.01D-03 DEPred=-1.65D-03 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 4.0363D+00 1.6852D+00 Trust test= 6.15D-01 RLast= 5.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00524 0.00630 0.00724 0.00882 Eigenvalues --- 0.01212 0.01649 0.01858 0.02109 0.02913 Eigenvalues --- 0.03192 0.03699 0.04355 0.04461 0.04755 Eigenvalues --- 0.04847 0.04957 0.04978 0.05116 0.05557 Eigenvalues --- 0.05659 0.06391 0.07429 0.07751 0.08019 Eigenvalues --- 0.08151 0.08306 0.08740 0.09470 0.10573 Eigenvalues --- 0.12278 0.15672 0.15991 0.16334 0.18627 Eigenvalues --- 0.20644 0.22383 0.24190 0.24940 0.25317 Eigenvalues --- 0.25692 0.26262 0.27142 0.28536 0.29283 Eigenvalues --- 0.30360 0.31002 0.34731 0.36611 0.37037 Eigenvalues --- 0.37149 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37321 0.38404 0.40207 Eigenvalues --- 0.49301 0.80239 0.92410 RFO step: Lambda=-2.14745311D-03 EMin= 2.30025153D-03 Quartic linear search produced a step of -0.17415. Iteration 1 RMS(Cart)= 0.04297110 RMS(Int)= 0.00151432 Iteration 2 RMS(Cart)= 0.00153255 RMS(Int)= 0.00058313 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00058312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83831 0.00046 -0.00158 0.02057 0.01900 2.85731 R2 2.54152 -0.00136 -0.00169 0.01121 0.00960 2.55112 R3 2.06701 -0.00008 -0.00010 -0.00054 -0.00065 2.06636 R4 2.90373 0.00086 -0.00119 0.01200 0.01081 2.91454 R5 2.11119 0.00057 -0.00002 -0.00095 -0.00097 2.11022 R6 2.89959 0.00053 -0.00084 0.01579 0.01495 2.91454 R7 2.84318 -0.00080 -0.00229 0.01942 0.01718 2.86037 R8 2.90357 0.00026 -0.00037 0.01325 0.01286 2.91643 R9 2.11102 0.00054 0.00014 -0.00201 -0.00187 2.10915 R10 2.90212 0.00102 -0.00100 0.00988 0.00884 2.91096 R11 2.06660 -0.00012 -0.00011 -0.00060 -0.00071 2.06589 R12 2.11766 0.00011 0.00055 -0.00573 -0.00518 2.11247 R13 2.11124 0.00092 -0.00021 0.00059 0.00038 2.11162 R14 2.87938 0.00170 -0.00038 0.01564 0.01523 2.89461 R15 2.11092 0.00112 -0.00045 0.00250 0.00205 2.11297 R16 2.11398 0.00085 0.00063 -0.00406 -0.00344 2.11054 R17 2.12001 -0.00050 0.00002 -0.00489 -0.00487 2.11514 R18 2.92780 -0.00075 -0.00151 0.00779 0.00607 2.93387 R19 2.86007 -0.00234 -0.00260 0.01070 0.00789 2.86796 R20 2.12061 -0.00009 -0.00028 -0.00157 -0.00185 2.11876 R21 2.85656 -0.00104 -0.00186 0.01093 0.00920 2.86576 R22 2.64536 -0.00140 0.00108 -0.00436 -0.00305 2.64232 R23 2.30662 -0.00220 -0.00055 0.00464 0.00409 2.31071 R24 2.64225 -0.00076 0.00096 -0.00188 -0.00090 2.64136 R25 2.30769 -0.00315 -0.00063 0.00404 0.00341 2.31110 A1 1.99550 0.00021 0.00020 -0.00173 -0.00173 1.99377 A2 2.08634 0.00018 -0.00060 0.00745 0.00687 2.09321 A3 2.20113 -0.00039 0.00040 -0.00533 -0.00492 2.19621 A4 1.89376 -0.00036 0.00195 -0.01302 -0.01125 1.88251 A5 1.95461 0.00038 0.00032 -0.00091 -0.00053 1.95408 A6 1.88547 -0.00019 -0.00162 0.00807 0.00652 1.89199 A7 1.93670 -0.00003 -0.00104 0.00824 0.00733 1.94404 A8 1.84942 0.00046 -0.00074 0.00909 0.00833 1.85774 A9 1.93985 -0.00026 0.00109 -0.01105 -0.00999 1.92987 A10 1.85897 -0.00008 -0.00209 0.01063 0.00852 1.86750 A11 1.96151 -0.00003 0.00033 -0.00448 -0.00413 1.95738 A12 1.90432 -0.00016 0.00174 -0.00790 -0.00617 1.89815 A13 1.95387 -0.00035 0.00048 -0.00728 -0.00666 1.94721 A14 1.86287 0.00041 -0.00016 0.00447 0.00416 1.86703 A15 1.91858 0.00021 -0.00032 0.00492 0.00464 1.92322 A16 1.99302 0.00039 0.00009 -0.00165 -0.00173 1.99129 A17 2.20132 -0.00028 0.00038 -0.00364 -0.00329 2.19803 A18 2.08825 -0.00010 -0.00045 0.00599 0.00552 2.09377 A19 1.90130 -0.00001 -0.00098 0.00430 0.00352 1.90482 A20 1.91129 0.00012 0.00012 0.00182 0.00204 1.91333 A21 1.92707 -0.00058 0.00015 -0.00697 -0.00744 1.91963 A22 1.87539 -0.00005 -0.00053 0.00322 0.00261 1.87800 A23 1.91710 0.00037 -0.00090 0.00914 0.00847 1.92557 A24 1.93075 0.00016 0.00206 -0.01099 -0.00880 1.92195 A25 1.91367 -0.00015 -0.00169 0.00934 0.00703 1.92070 A26 1.92147 -0.00002 0.00077 -0.00190 -0.00096 1.92051 A27 1.89539 -0.00002 -0.00026 -0.00056 -0.00062 1.89478 A28 1.92983 0.00016 0.00170 -0.00807 -0.00614 1.92370 A29 1.92510 0.00001 -0.00002 -0.00154 -0.00144 1.92366 A30 1.87782 0.00002 -0.00049 0.00266 0.00206 1.87988 A31 1.90260 0.00046 -0.00107 0.00850 0.00745 1.91005 A32 1.92062 -0.00002 0.00071 -0.00720 -0.00687 1.91375 A33 1.97093 -0.00027 -0.00058 0.00701 0.00662 1.97755 A34 1.93823 -0.00011 -0.00085 0.00584 0.00524 1.94347 A35 1.91420 -0.00007 0.00150 -0.01218 -0.01070 1.90350 A36 1.81658 -0.00003 0.00034 -0.00243 -0.00212 1.81445 A37 1.90461 0.00013 -0.00145 0.01054 0.00862 1.91323 A38 1.91489 0.00019 0.00251 -0.00805 -0.00548 1.90941 A39 1.99678 -0.00038 0.00135 -0.01542 -0.01397 1.98281 A40 1.94292 -0.00001 -0.00037 -0.00096 -0.00110 1.94182 A41 1.81783 -0.00024 0.00033 -0.00409 -0.00359 1.81424 A42 1.88552 0.00029 -0.00255 0.01827 0.01571 1.90123 A43 1.93689 0.00018 -0.00090 0.00629 0.00326 1.94015 A44 2.32814 -0.00039 0.00190 -0.01544 -0.01598 2.31215 A45 2.01787 0.00025 -0.00107 0.01184 0.00812 2.02599 A46 1.93683 0.00048 -0.00017 0.00631 0.00282 1.93965 A47 2.32426 -0.00038 0.00095 -0.00923 -0.01116 2.31310 A48 2.01996 0.00006 -0.00076 0.01098 0.00718 2.02714 A49 1.91520 -0.00037 -0.00072 -0.00257 -0.00287 1.91232 D1 -0.99484 -0.00040 0.00067 -0.01173 -0.01095 -1.00579 D2 -3.13854 -0.00036 0.00041 -0.01248 -0.01205 3.13260 D3 1.00273 -0.00015 -0.00005 -0.00355 -0.00363 0.99910 D4 2.16798 -0.00042 0.00086 -0.03019 -0.02930 2.13868 D5 0.02429 -0.00038 0.00060 -0.03095 -0.03040 -0.00611 D6 -2.11763 -0.00017 0.00014 -0.02202 -0.02198 -2.13961 D7 0.01878 -0.00006 0.00279 -0.01562 -0.01280 0.00598 D8 3.12293 0.00043 0.00360 0.00652 0.01010 3.13303 D9 3.13750 -0.00003 0.00257 0.00445 0.00699 -3.13869 D10 -0.04153 0.00046 0.00338 0.02660 0.02989 -0.01164 D11 2.98929 0.00019 -0.01139 0.07326 0.06178 3.05107 D12 -1.24743 0.00018 -0.01253 0.08065 0.06814 -1.17929 D13 0.88265 0.00010 -0.00976 0.06358 0.05372 0.93637 D14 -1.13940 0.00040 -0.01035 0.06866 0.05822 -1.08119 D15 0.90706 0.00040 -0.01149 0.07605 0.06458 0.97164 D16 3.03714 0.00031 -0.00872 0.05897 0.05016 3.08729 D17 0.96822 0.00035 -0.01007 0.06552 0.05545 1.02367 D18 3.01468 0.00035 -0.01120 0.07291 0.06181 3.07649 D19 -1.13842 0.00026 -0.00844 0.05584 0.04739 -1.09104 D20 -1.00391 0.00063 -0.00737 0.04549 0.03819 -0.96572 D21 -3.13694 0.00044 -0.00757 0.04503 0.03753 -3.09941 D22 1.02425 0.00018 -0.00711 0.03808 0.03094 1.05519 D23 1.02279 0.00034 -0.00625 0.03888 0.03253 1.05532 D24 -1.11024 0.00016 -0.00645 0.03842 0.03187 -1.07838 D25 3.05094 -0.00010 -0.00599 0.03147 0.02528 3.07623 D26 3.12837 0.00045 -0.00736 0.04828 0.04090 -3.11392 D27 0.99534 0.00026 -0.00756 0.04781 0.04023 1.03557 D28 -1.12666 0.00000 -0.00710 0.04087 0.03365 -1.09301 D29 1.00849 0.00048 0.00031 -0.00060 -0.00038 1.00811 D30 -2.09831 0.00003 -0.00046 -0.02097 -0.02158 -2.11989 D31 -3.12904 -0.00002 -0.00031 -0.00519 -0.00545 -3.13448 D32 0.04735 -0.00047 -0.00107 -0.02556 -0.02665 0.02070 D33 -0.99635 0.00011 0.00074 -0.00749 -0.00661 -1.00296 D34 2.18004 -0.00033 -0.00002 -0.02786 -0.02782 2.15222 D35 -1.03278 0.00004 -0.00899 0.05234 0.04346 -0.98932 D36 3.12355 -0.00005 -0.01049 0.05753 0.04715 -3.11249 D37 1.07181 -0.00005 -0.01018 0.05574 0.04556 1.11737 D38 3.09997 0.00034 -0.00829 0.05522 0.04698 -3.13624 D39 0.97311 0.00025 -0.00979 0.06041 0.05067 1.02378 D40 -1.07863 0.00025 -0.00948 0.05861 0.04909 -1.02955 D41 0.99995 0.00002 -0.00808 0.05056 0.04253 1.04248 D42 -1.12690 -0.00007 -0.00958 0.05575 0.04622 -1.08068 D43 3.10454 -0.00007 -0.00927 0.05395 0.04464 -3.13401 D44 3.02828 0.00021 -0.00967 0.06003 0.05035 3.07863 D45 0.89872 0.00006 -0.00838 0.05188 0.04342 0.94214 D46 -1.12269 0.00027 -0.00891 0.05528 0.04650 -1.07619 D47 1.02596 0.00016 -0.00800 0.04917 0.04129 1.06725 D48 -1.10360 0.00001 -0.00671 0.04102 0.03436 -1.06924 D49 -3.12501 0.00022 -0.00724 0.04443 0.03744 -3.08757 D50 -1.09656 0.00021 -0.00831 0.05241 0.04412 -1.05244 D51 3.05706 0.00005 -0.00701 0.04425 0.03720 3.09426 D52 1.03565 0.00026 -0.00754 0.04766 0.04027 1.07593 D53 0.10273 -0.00033 0.01268 -0.07879 -0.06609 0.03665 D54 2.22457 -0.00035 0.01361 -0.08024 -0.06666 2.15791 D55 -1.98373 -0.00022 0.01407 -0.08300 -0.06885 -2.05258 D56 -1.99445 -0.00019 0.01437 -0.08555 -0.07113 -2.06558 D57 0.12739 -0.00021 0.01530 -0.08700 -0.07170 0.05569 D58 2.20228 -0.00008 0.01576 -0.08976 -0.07390 2.12838 D59 2.22131 -0.00045 0.01432 -0.08847 -0.07418 2.14713 D60 -1.94004 -0.00047 0.01526 -0.08992 -0.07475 -2.01479 D61 0.13485 -0.00034 0.01571 -0.09268 -0.07694 0.05791 D62 0.07119 -0.00027 0.01093 -0.06506 -0.05413 0.01706 D63 2.18725 0.00005 0.01286 -0.06872 -0.05595 2.13130 D64 -2.06828 0.00025 0.00989 -0.05002 -0.04005 -2.10833 D65 -2.03710 -0.00076 0.01235 -0.07477 -0.06232 -2.09942 D66 0.07896 -0.00045 0.01429 -0.07842 -0.06414 0.01482 D67 2.10662 -0.00025 0.01132 -0.05973 -0.04824 2.05838 D68 2.18769 -0.00061 0.01081 -0.06189 -0.05106 2.13663 D69 -1.97944 -0.00029 0.01275 -0.06554 -0.05288 -2.03231 D70 0.04822 -0.00009 0.00978 -0.04685 -0.03698 0.01124 D71 2.03557 0.00089 -0.00170 0.08251 0.08076 2.11632 D72 -1.03090 -0.00195 -0.02756 -0.05989 -0.08719 -1.11810 D73 -2.12193 0.00125 -0.00239 0.08944 0.08709 -2.03484 D74 1.09478 -0.00159 -0.02825 -0.05296 -0.08086 1.01392 D75 -0.04704 0.00107 -0.00246 0.08903 0.08691 0.03987 D76 -3.11351 -0.00177 -0.02833 -0.05337 -0.08104 3.08863 D77 -2.11457 -0.00071 -0.01356 -0.00993 -0.02340 -2.13796 D78 0.99918 0.00135 -0.00100 0.11880 0.11745 1.11663 D79 -0.03683 -0.00092 -0.01437 -0.00806 -0.02268 -0.05952 D80 3.07691 0.00114 -0.00182 0.12067 0.11816 -3.08811 D81 2.03058 -0.00092 -0.01580 -0.00277 -0.01847 2.01211 D82 -1.13886 0.00114 -0.00324 0.12596 0.12237 -1.01649 D83 0.00833 0.00166 0.01341 0.06552 0.07936 0.08769 D84 -3.11083 0.00001 0.00337 -0.03775 -0.03580 3.13656 D85 0.02558 -0.00171 -0.00662 -0.09818 -0.10528 -0.07970 D86 3.10637 0.00056 0.01424 0.01616 0.03170 3.13807 Item Value Threshold Converged? Maximum Force 0.003149 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.259935 0.001800 NO RMS Displacement 0.042931 0.001200 NO Predicted change in Energy=-1.462449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019968 -1.258089 1.006535 2 6 0 0.857201 -1.385750 -0.491271 3 6 0 -1.291571 -0.647824 0.749187 4 6 0 -0.098763 -0.869170 1.654350 5 1 0 1.986531 -1.472778 1.470587 6 1 0 -0.197852 -0.724404 2.733405 7 6 0 -0.279030 -2.393621 -0.759396 8 1 0 -0.481771 -2.433632 -1.858003 9 1 0 0.041216 -3.414623 -0.437484 10 6 0 -1.541422 -1.973586 -0.000297 11 1 0 -2.398039 -1.857222 -0.709445 12 1 0 -1.821707 -2.756261 0.745502 13 1 0 -2.195346 -0.320627 1.316497 14 1 0 1.806077 -1.699921 -0.989176 15 6 0 -0.919612 0.405286 -0.311702 16 1 0 -1.771102 0.529878 -1.027408 17 6 0 0.377327 -0.029137 -1.046275 18 1 0 0.208575 -0.117440 -2.151180 19 6 0 1.344042 1.109854 -0.785662 20 6 0 -0.568939 1.757417 0.281637 21 8 0 0.726972 2.142663 -0.073172 22 8 0 -1.219641 2.575559 0.916392 23 8 0 2.487732 1.324501 -1.161272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512023 0.000000 3 C 2.404551 2.588531 0.000000 4 C 1.349993 2.405080 1.513640 0.000000 5 H 1.093471 2.265359 3.456432 2.178660 0.000000 6 H 2.179446 3.456740 2.266982 1.093223 2.631787 7 C 2.468875 1.542309 2.519696 2.860527 3.309614 8 H 3.441322 2.181480 3.262258 3.864046 4.253853 9 H 2.773767 2.187476 3.292368 3.297680 3.346005 10 C 2.843653 2.517936 1.543307 2.457408 3.854966 11 H 3.871217 3.296433 2.194202 3.442448 4.911700 12 H 3.223006 3.253376 2.174066 2.712130 4.083595 13 H 3.363503 3.704127 1.116113 2.193332 4.340425 14 H 2.189988 1.116682 3.704624 3.362557 2.476811 15 C 2.875158 2.529252 1.540415 2.482618 3.892215 16 H 3.888935 3.296217 2.184770 3.456281 4.936639 17 C 2.477366 1.542306 2.528177 2.868047 3.317865 18 H 3.454070 2.187378 3.308152 3.891222 4.256203 19 C 2.987332 2.559632 3.520178 3.457149 3.489046 20 C 3.484735 3.537055 2.554601 3.000727 4.286979 21 O 3.580046 3.555484 3.540849 3.568937 4.128086 22 O 4.440815 4.689004 3.228518 3.696906 5.193814 23 O 3.677430 3.233109 4.671515 4.407934 3.873326 6 7 8 9 10 6 H 0.000000 7 C 3.872019 0.000000 8 H 4.907453 1.117873 0.000000 9 H 4.165209 1.117421 1.803810 0.000000 10 C 3.292227 1.531762 2.187596 2.184596 0.000000 11 H 4.239967 2.186417 2.307275 2.906790 1.118135 12 H 3.273699 2.185423 2.945803 2.302906 1.116850 13 H 2.482065 3.504127 4.180739 4.201365 2.212202 14 H 4.338776 2.209455 2.554886 2.521766 3.501218 15 C 3.327133 2.905969 3.262239 3.940902 2.478438 16 H 4.265214 3.293168 3.336863 4.380821 2.715703 17 C 3.885899 2.470606 2.679281 3.456171 2.925159 18 H 4.938902 2.712162 2.434599 3.719701 3.336775 19 C 4.257438 3.861268 4.127929 4.721173 4.295382 20 C 3.508319 4.289396 4.706437 5.257321 3.865953 21 O 4.117311 4.696895 5.058573 5.611276 4.700472 22 O 3.903248 5.327830 5.773536 6.269372 4.651729 23 O 5.155471 4.651979 4.840138 5.382249 5.334729 11 12 13 14 15 11 H 0.000000 12 H 1.804800 0.000000 13 H 2.550813 2.529418 0.000000 14 H 4.216348 4.157617 4.819748 0.000000 15 C 2.731828 3.453524 2.192140 3.510021 0.000000 16 H 2.488452 3.734230 2.529274 4.215409 1.119282 17 C 3.340361 3.934898 3.505183 2.199115 1.552537 18 H 3.449619 4.413183 4.224322 2.531109 2.220298 19 C 4.776245 5.226210 4.358052 2.854773 2.417681 20 C 4.170547 4.707216 2.834501 4.382791 1.517657 21 O 5.115625 5.582602 4.066807 4.094995 2.405539 22 O 4.866366 5.368425 3.082203 5.573679 2.511637 23 O 5.847929 6.233752 5.547703 3.105060 3.629975 16 17 18 19 20 16 H 0.000000 17 C 2.220045 0.000000 18 H 2.366644 1.121200 0.000000 19 C 3.177882 1.516494 2.158743 0.000000 20 C 2.160010 2.418790 3.168314 2.284286 0.000000 21 O 3.122822 2.405389 3.113666 1.398253 1.397745 22 O 2.875287 3.631365 4.324586 3.408483 1.222981 23 O 4.334399 2.509854 2.872920 1.222777 3.407734 21 22 23 21 O 0.000000 22 O 2.226194 0.000000 23 O 2.225675 4.430176 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 1.018617 0.689111 1.458695 2 6 0 1.090933 1.293712 0.074700 3 6 0 1.072356 -1.294621 0.100834 4 6 0 1.004548 -0.660726 1.473672 5 1 0 0.980222 1.339481 2.336888 6 1 0 0.963157 -1.292098 2.365183 7 6 0 2.359851 0.750226 -0.613188 8 1 0 2.385167 1.108962 -1.671634 9 1 0 3.266897 1.151581 -0.098591 10 6 0 2.363791 -0.780923 -0.570066 11 1 0 2.449465 -1.196443 -1.604585 12 1 0 3.239877 -1.148253 0.017214 13 1 0 1.051359 -2.409426 0.150585 14 1 0 1.091144 2.409952 0.106108 15 6 0 -0.108653 -0.777673 -0.742292 16 1 0 -0.032724 -1.188109 -1.780834 17 6 0 -0.107033 0.774858 -0.746504 18 1 0 -0.045524 1.178479 -1.790724 19 6 0 -1.453930 1.143419 -0.155079 20 6 0 -1.463857 -1.140830 -0.163655 21 8 0 -2.222026 0.003324 0.100511 22 8 0 -2.021981 -2.212574 0.024880 23 8 0 -2.007089 2.217569 0.033069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006231 0.8713205 0.6529045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9448133339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011643 -0.002788 -0.001649 Ang= -1.38 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -3.52D-02 DF= -1.73D-07 DXR= 2.58D-02 DFR= 2.71D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.28D-04 Max=1.36D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.83D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.12D-06 Max=7.20D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.23D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.99D-08 Max=5.32D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.32D-09 Max=4.91D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.06D-09 Max=7.65D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 2.40D-04 DF= -2.39D-12 DXR= 2.39D-04 DFR= 5.74D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.87D-07 Max=1.96D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.44D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.00D-08 Max=1.26D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.03D-09 Max=2.16D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.97D-10 Max=2.12D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=4.26D-11 Max=3.10D-10 NDo= 1 Linear equations converged to 5.429D-11 5.429D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159127694511 a.u. after 5 cycles Convg = 0.1089D-07 23 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 -0.010105624 0.002512947 -0.003553394 2 6 -0.004288580 0.002495308 0.006550398 3 6 0.008183446 -0.002754997 -0.000553720 4 6 0.001359794 -0.002048098 -0.011177495 5 1 -0.000288456 -0.000271966 -0.000665872 6 1 -0.000413862 0.000290595 -0.000537421 7 6 -0.000118775 0.005792697 0.003984178 8 1 -0.000242067 -0.000049700 -0.000790290 9 1 0.001011288 -0.000031030 0.000655333 10 6 0.005122641 0.004588859 -0.000130983 11 1 -0.000080781 0.000989745 0.000117403 12 1 -0.000348735 -0.001047047 0.000816210 13 1 -0.000563209 -0.000247865 0.000325596 14 1 0.000028135 0.000110956 -0.000397753 15 6 0.005347429 -0.002627704 0.005759192 16 1 -0.000383603 0.000721162 -0.000260942 17 6 0.001111166 -0.002227813 0.007113105 18 1 0.000565518 0.000633384 0.000382560 19 6 0.000340867 0.000761181 -0.010361519 20 6 -0.007449188 0.002422992 -0.004225616 21 8 0.001102156 -0.003245834 0.003790767 22 8 0.005566210 -0.005319216 -0.001971131 23 8 -0.005455771 -0.001448556 0.005131397 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177495 RMS 0.003729701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009563291 RMS 0.002090667 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 8.37D-05 DEPred=-1.46D-03 R=-5.73D-02 Trust test=-5.73D-02 RLast= 5.14D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51832. Iteration 1 RMS(Cart)= 0.02220814 RMS(Int)= 0.00041057 Iteration 2 RMS(Cart)= 0.00041878 RMS(Int)= 0.00016090 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85731 -0.00900 -0.00985 0.00000 -0.00985 2.84746 R2 2.55112 -0.00910 -0.00497 0.00000 -0.00500 2.54611 R3 2.06636 -0.00048 0.00033 0.00000 0.00033 2.06670 R4 2.91454 -0.00647 -0.00560 0.00000 -0.00560 2.90894 R5 2.11022 0.00017 0.00050 0.00000 0.00050 2.11073 R6 2.91454 -0.00671 -0.00775 0.00000 -0.00774 2.90680 R7 2.86037 -0.00956 -0.00891 0.00000 -0.00892 2.85144 R8 2.91643 -0.00704 -0.00666 0.00000 -0.00666 2.90977 R9 2.10915 0.00055 0.00097 0.00000 0.00097 2.11012 R10 2.91096 -0.00593 -0.00458 0.00000 -0.00457 2.90639 R11 2.06589 -0.00045 0.00037 0.00000 0.00037 2.06626 R12 2.11247 0.00082 0.00269 0.00000 0.00269 2.11516 R13 2.11162 0.00051 -0.00020 0.00000 -0.00020 2.11142 R14 2.89461 -0.00523 -0.00789 0.00000 -0.00789 2.88672 R15 2.11297 0.00009 -0.00106 0.00000 -0.00106 2.11191 R16 2.11054 0.00137 0.00178 0.00000 0.00178 2.11232 R17 2.11514 0.00054 0.00252 0.00000 0.00252 2.11766 R18 2.93387 -0.00440 -0.00315 0.00000 -0.00306 2.93081 R19 2.86796 -0.00541 -0.00409 0.00000 -0.00406 2.86390 R20 2.11876 -0.00051 0.00096 0.00000 0.00096 2.11972 R21 2.86576 -0.00488 -0.00477 0.00000 -0.00477 2.86099 R22 2.64232 -0.00216 0.00158 0.00000 0.00152 2.64383 R23 2.31071 -0.00693 -0.00212 0.00000 -0.00212 2.30859 R24 2.64136 -0.00192 0.00046 0.00000 0.00042 2.64178 R25 2.31110 -0.00754 -0.00177 0.00000 -0.00177 2.30933 A1 1.99377 0.00083 0.00090 0.00000 0.00096 1.99473 A2 2.09321 -0.00098 -0.00356 0.00000 -0.00357 2.08964 A3 2.19621 0.00015 0.00255 0.00000 0.00254 2.19875 A4 1.88251 -0.00070 0.00583 0.00000 0.00588 1.88839 A5 1.95408 0.00077 0.00027 0.00000 0.00026 1.95434 A6 1.89199 -0.00010 -0.00338 0.00000 -0.00339 1.88860 A7 1.94404 -0.00012 -0.00380 0.00000 -0.00384 1.94019 A8 1.85774 0.00068 -0.00432 0.00000 -0.00430 1.85345 A9 1.92987 -0.00053 0.00518 0.00000 0.00517 1.93504 A10 1.86750 -0.00031 -0.00442 0.00000 -0.00441 1.86309 A11 1.95738 0.00056 0.00214 0.00000 0.00213 1.95951 A12 1.89815 -0.00046 0.00320 0.00000 0.00320 1.90135 A13 1.94721 -0.00045 0.00345 0.00000 0.00341 1.95062 A14 1.86703 0.00065 -0.00216 0.00000 -0.00211 1.86492 A15 1.92322 0.00000 -0.00240 0.00000 -0.00242 1.92080 A16 1.99129 0.00112 0.00090 0.00000 0.00095 1.99224 A17 2.19803 0.00000 0.00171 0.00000 0.00171 2.19974 A18 2.09377 -0.00111 -0.00286 0.00000 -0.00286 2.09091 A19 1.90482 -0.00002 -0.00183 0.00000 -0.00189 1.90293 A20 1.91333 -0.00043 -0.00106 0.00000 -0.00110 1.91224 A21 1.91963 -0.00012 0.00386 0.00000 0.00406 1.92369 A22 1.87800 0.00018 -0.00135 0.00000 -0.00132 1.87668 A23 1.92557 0.00034 -0.00439 0.00000 -0.00446 1.92111 A24 1.92195 0.00005 0.00456 0.00000 0.00452 1.92647 A25 1.92070 -0.00052 -0.00364 0.00000 -0.00345 1.91725 A26 1.92051 -0.00028 0.00050 0.00000 0.00044 1.92095 A27 1.89478 0.00013 0.00032 0.00000 0.00026 1.89504 A28 1.92370 0.00079 0.00318 0.00000 0.00311 1.92681 A29 1.92366 -0.00017 0.00075 0.00000 0.00071 1.92437 A30 1.87988 0.00006 -0.00107 0.00000 -0.00104 1.87884 A31 1.91005 0.00037 -0.00386 0.00000 -0.00387 1.90618 A32 1.91375 -0.00036 0.00356 0.00000 0.00369 1.91744 A33 1.97755 -0.00028 -0.00343 0.00000 -0.00350 1.97405 A34 1.94347 0.00033 -0.00272 0.00000 -0.00278 1.94069 A35 1.90350 -0.00039 0.00555 0.00000 0.00556 1.90906 A36 1.81445 0.00033 0.00110 0.00000 0.00110 1.81555 A37 1.91323 -0.00072 -0.00447 0.00000 -0.00433 1.90890 A38 1.90941 0.00056 0.00284 0.00000 0.00282 1.91223 A39 1.98281 -0.00027 0.00724 0.00000 0.00719 1.99000 A40 1.94182 0.00039 0.00057 0.00000 0.00051 1.94233 A41 1.81424 0.00064 0.00186 0.00000 0.00184 1.81608 A42 1.90123 -0.00060 -0.00814 0.00000 -0.00813 1.89310 A43 1.94015 -0.00032 -0.00169 0.00000 -0.00108 1.93907 A44 2.31215 0.00180 0.00828 0.00000 0.00892 2.32107 A45 2.02599 -0.00123 -0.00421 0.00000 -0.00356 2.02243 A46 1.93965 0.00006 -0.00146 0.00000 -0.00055 1.93910 A47 2.31310 0.00141 0.00578 0.00000 0.00667 2.31977 A48 2.02714 -0.00130 -0.00372 0.00000 -0.00283 2.02431 A49 1.91232 -0.00056 0.00149 0.00000 0.00138 1.91370 D1 -1.00579 -0.00007 0.00567 0.00000 0.00564 -1.00015 D2 3.13260 0.00007 0.00625 0.00000 0.00624 3.13884 D3 0.99910 0.00031 0.00188 0.00000 0.00190 1.00100 D4 2.13868 -0.00016 0.01519 0.00000 0.01517 2.15385 D5 -0.00611 -0.00002 0.01576 0.00000 0.01577 0.00966 D6 -2.13961 0.00022 0.01139 0.00000 0.01143 -2.12818 D7 0.00598 0.00018 0.00663 0.00000 0.00663 0.01261 D8 3.13303 0.00012 -0.00524 0.00000 -0.00523 3.12780 D9 -3.13869 0.00027 -0.00362 0.00000 -0.00361 3.14088 D10 -0.01164 0.00022 -0.01549 0.00000 -0.01547 -0.02711 D11 3.05107 -0.00034 -0.03202 0.00000 -0.03199 3.01909 D12 -1.17929 -0.00039 -0.03532 0.00000 -0.03532 -1.21461 D13 0.93637 -0.00068 -0.02784 0.00000 -0.02781 0.90855 D14 -1.08119 0.00007 -0.03018 0.00000 -0.03015 -1.11134 D15 0.97164 0.00002 -0.03347 0.00000 -0.03348 0.93816 D16 3.08729 -0.00027 -0.02600 0.00000 -0.02597 3.06132 D17 1.02367 -0.00022 -0.02874 0.00000 -0.02874 0.99492 D18 3.07649 -0.00027 -0.03204 0.00000 -0.03207 3.04442 D19 -1.09104 -0.00056 -0.02456 0.00000 -0.02457 -1.11561 D20 -0.96572 0.00070 -0.01979 0.00000 -0.01982 -0.98554 D21 -3.09941 0.00031 -0.01945 0.00000 -0.01948 -3.11889 D22 1.05519 0.00087 -0.01604 0.00000 -0.01602 1.03917 D23 1.05532 0.00019 -0.01686 0.00000 -0.01683 1.03848 D24 -1.07838 -0.00020 -0.01652 0.00000 -0.01649 -1.09487 D25 3.07623 0.00035 -0.01311 0.00000 -0.01303 3.06319 D26 -3.11392 0.00016 -0.02120 0.00000 -0.02120 -3.13512 D27 1.03557 -0.00023 -0.02085 0.00000 -0.02086 1.01472 D28 -1.09301 0.00032 -0.01744 0.00000 -0.01739 -1.11041 D29 1.00811 0.00020 0.00020 0.00000 0.00022 1.00834 D30 -2.11989 0.00025 0.01119 0.00000 0.01123 -2.10866 D31 -3.13448 -0.00022 0.00282 0.00000 0.00281 -3.13167 D32 0.02070 -0.00017 0.01381 0.00000 0.01382 0.03452 D33 -1.00296 -0.00016 0.00343 0.00000 0.00339 -0.99957 D34 2.15222 -0.00012 0.01442 0.00000 0.01439 2.16662 D35 -0.98932 0.00068 -0.02252 0.00000 -0.02256 -1.01188 D36 -3.11249 0.00022 -0.02444 0.00000 -0.02447 -3.13696 D37 1.11737 0.00023 -0.02362 0.00000 -0.02362 1.09375 D38 -3.13624 0.00047 -0.02435 0.00000 -0.02436 3.12258 D39 1.02378 0.00001 -0.02626 0.00000 -0.02628 0.99750 D40 -1.02955 0.00002 -0.02544 0.00000 -0.02543 -1.05497 D41 1.04248 0.00032 -0.02204 0.00000 -0.02205 1.02043 D42 -1.08068 -0.00014 -0.02396 0.00000 -0.02397 -1.10465 D43 -3.13401 -0.00013 -0.02314 0.00000 -0.02312 3.12606 D44 3.07863 -0.00023 -0.02610 0.00000 -0.02608 3.05255 D45 0.94214 -0.00065 -0.02251 0.00000 -0.02249 0.91965 D46 -1.07619 -0.00065 -0.02410 0.00000 -0.02413 -1.10032 D47 1.06725 0.00002 -0.02140 0.00000 -0.02143 1.04582 D48 -1.06924 -0.00040 -0.01781 0.00000 -0.01784 -1.08708 D49 -3.08757 -0.00040 -0.01941 0.00000 -0.01948 -3.10705 D50 -1.05244 0.00017 -0.02287 0.00000 -0.02287 -1.07531 D51 3.09426 -0.00025 -0.01928 0.00000 -0.01927 3.07498 D52 1.07593 -0.00025 -0.02088 0.00000 -0.02092 1.05501 D53 0.03665 -0.00008 0.03425 0.00000 0.03425 0.07090 D54 2.15791 -0.00027 0.03455 0.00000 0.03456 2.19248 D55 -2.05258 0.00020 0.03569 0.00000 0.03567 -2.01691 D56 -2.06558 -0.00020 0.03687 0.00000 0.03686 -2.02872 D57 0.05569 -0.00038 0.03716 0.00000 0.03717 0.09285 D58 2.12838 0.00008 0.03830 0.00000 0.03827 2.16665 D59 2.14713 -0.00066 0.03845 0.00000 0.03846 2.18559 D60 -2.01479 -0.00084 0.03874 0.00000 0.03877 -1.97602 D61 0.05791 -0.00038 0.03988 0.00000 0.03987 0.09778 D62 0.01706 -0.00007 0.02806 0.00000 0.02806 0.04512 D63 2.13130 0.00041 0.02900 0.00000 0.02903 2.16033 D64 -2.10833 0.00025 0.02076 0.00000 0.02076 -2.08757 D65 -2.09942 -0.00051 0.03230 0.00000 0.03227 -2.06715 D66 0.01482 -0.00003 0.03325 0.00000 0.03324 0.04806 D67 2.05838 -0.00019 0.02500 0.00000 0.02497 2.08335 D68 2.13663 -0.00040 0.02646 0.00000 0.02645 2.16308 D69 -2.03231 0.00008 0.02741 0.00000 0.02742 -2.00490 D70 0.01124 -0.00008 0.01917 0.00000 0.01914 0.03039 D71 2.11632 -0.00126 -0.04186 0.00000 -0.04183 2.07449 D72 -1.11810 0.00104 0.04519 0.00000 0.04517 -1.07293 D73 -2.03484 -0.00125 -0.04514 0.00000 -0.04516 -2.07999 D74 1.01392 0.00104 0.04191 0.00000 0.04185 1.05577 D75 0.03987 -0.00088 -0.04505 0.00000 -0.04515 -0.00527 D76 3.08863 0.00142 0.04200 0.00000 0.04186 3.13049 D77 -2.13796 0.00163 0.01213 0.00000 0.01208 -2.12588 D78 1.11663 -0.00121 -0.06088 0.00000 -0.06082 1.05580 D79 -0.05952 0.00103 0.01176 0.00000 0.01182 -0.04770 D80 -3.08811 -0.00181 -0.06124 0.00000 -0.06109 3.13399 D81 2.01211 0.00154 0.00957 0.00000 0.00955 2.02166 D82 -1.01649 -0.00130 -0.06343 0.00000 -0.06336 -1.07984 D83 0.08769 -0.00169 -0.04114 0.00000 -0.04125 0.04644 D84 3.13656 0.00084 0.01856 0.00000 0.01888 -3.12775 D85 -0.07970 0.00161 0.05457 0.00000 0.05470 -0.02499 D86 3.13807 -0.00042 -0.01643 0.00000 -0.01672 3.12135 Item Value Threshold Converged? Maximum Force 0.009563 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.134326 0.001800 NO RMS Displacement 0.022251 0.001200 NO Predicted change in Energy=-5.508943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020871 -1.256728 0.997158 2 6 0 0.854438 -1.388000 -0.494667 3 6 0 -1.284755 -0.641877 0.749021 4 6 0 -0.091011 -0.859177 1.646012 5 1 0 1.991137 -1.468308 1.455288 6 1 0 -0.188786 -0.714245 2.725361 7 6 0 -0.290997 -2.380176 -0.765114 8 1 0 -0.512564 -2.391575 -1.862201 9 1 0 0.030420 -3.410483 -0.476052 10 6 0 -1.538108 -1.972834 0.017384 11 1 0 -2.413523 -1.871885 -0.669950 12 1 0 -1.791195 -2.753714 0.776089 13 1 0 -2.184805 -0.303734 1.316843 14 1 0 1.798475 -1.716275 -0.993267 15 6 0 -0.919071 0.395340 -0.326101 16 1 0 -1.769065 0.491559 -1.050006 17 6 0 0.386074 -0.031050 -1.047308 18 1 0 0.231832 -0.109880 -2.155561 19 6 0 1.344992 1.108790 -0.776474 20 6 0 -0.591991 1.758565 0.249575 21 8 0 0.720404 2.131762 -0.054825 22 8 0 -1.240137 2.563869 0.901332 23 8 0 2.508212 1.311128 -1.090190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506810 0.000000 3 C 2.399067 2.584493 0.000000 4 C 1.347345 2.399174 1.508918 0.000000 5 H 1.093649 2.258509 3.451561 2.177788 0.000000 6 H 2.178129 3.451209 2.261040 1.093417 2.633204 7 C 2.467537 1.539343 2.510347 2.857790 3.312073 8 H 3.437329 2.178533 3.236696 3.851429 4.257544 9 H 2.791058 2.183985 3.300859 3.320703 3.368462 10 C 2.832161 2.515652 1.539782 2.446784 3.844176 11 H 3.866876 3.308238 2.191008 3.432684 4.907194 12 H 3.193361 3.237186 2.171881 2.690104 4.052113 13 H 3.359577 3.700568 1.116626 2.191082 4.337499 14 H 2.185782 1.116948 3.700839 3.357167 2.468609 15 C 2.871187 2.520724 1.537996 2.479662 3.887910 16 H 3.876999 3.274738 2.180764 3.450921 4.925109 17 C 2.466799 1.538210 2.528157 2.857862 3.302262 18 H 3.446371 2.186274 3.319586 3.888139 4.240131 19 C 2.974307 2.560082 3.508210 3.435613 3.469828 20 C 3.500313 3.542164 2.547840 3.008918 4.305695 21 O 3.560732 3.549670 3.515666 3.535103 4.105571 22 O 4.440529 4.685438 3.209673 3.686771 5.196774 23 O 3.628097 3.221010 4.645807 4.353502 3.804220 6 7 8 9 10 6 H 0.000000 7 C 3.869004 0.000000 8 H 4.895303 1.119295 0.000000 9 H 4.191277 1.117317 1.804000 0.000000 10 C 3.276867 1.527585 2.181725 2.184169 0.000000 11 H 4.221104 2.184613 2.303300 2.894433 1.117574 12 H 3.244504 2.182987 2.954085 2.305967 1.117792 13 H 2.477202 3.497523 4.154732 4.215874 2.211947 14 H 4.333759 2.204249 2.559683 2.502773 3.495715 15 C 3.328050 2.879357 3.208075 3.925342 2.471727 16 H 4.266689 3.242331 3.248217 4.335147 2.695532 17 C 3.876887 2.460986 2.653993 3.445779 2.933696 18 H 4.936150 2.713104 2.417915 3.708813 3.365260 19 C 4.235420 3.853502 4.108755 4.716162 4.294052 20 C 3.522340 4.271928 4.657206 5.256709 3.856474 21 O 4.081154 4.678144 5.024679 5.600893 4.685489 22 O 3.895954 5.302970 5.720394 6.261341 4.631612 23 O 5.092579 4.644025 4.840567 5.367516 5.327648 11 12 13 14 15 11 H 0.000000 12 H 1.804424 0.000000 13 H 2.541409 2.539635 0.000000 14 H 4.227255 4.134324 4.816472 0.000000 15 C 2.737138 3.448472 2.188619 3.505580 0.000000 16 H 2.479039 3.723829 2.531265 4.195842 1.120618 17 C 3.371768 3.934231 3.503282 2.199496 1.550920 18 H 3.508505 4.435884 4.235009 2.527015 2.219628 19 C 4.798146 5.212011 4.340123 2.869432 2.416160 20 C 4.164573 4.698506 2.815882 4.396988 1.515509 21 O 5.121432 5.555756 4.031544 4.104912 2.403463 22 O 4.849915 5.347526 3.047654 5.580529 2.512408 23 O 5.876363 6.204098 5.515976 3.110995 3.628880 16 17 18 19 20 16 H 0.000000 17 C 2.217599 0.000000 18 H 2.363804 1.121708 0.000000 19 C 3.186399 1.513971 2.150851 0.000000 20 C 2.163265 2.416865 3.155067 2.286239 0.000000 21 O 3.142945 2.403031 3.110749 1.399057 1.397968 22 O 2.895160 3.629788 4.319748 3.408105 1.222046 23 O 4.355272 2.511324 2.887245 1.221654 3.406821 21 22 23 21 O 0.000000 22 O 2.223662 0.000000 23 O 2.222989 4.425567 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 1.009121 0.720899 1.439672 2 6 0 1.094655 1.293590 0.048564 3 6 0 1.058608 -1.289329 0.131217 4 6 0 0.981201 -0.625427 1.484020 5 1 0 0.963829 1.393205 2.301079 6 1 0 0.933252 -1.238380 2.388205 7 6 0 2.352885 0.722492 -0.629876 8 1 0 2.362352 1.036020 -1.704321 9 1 0 3.265147 1.149862 -0.146625 10 6 0 2.361684 -0.801695 -0.528427 11 1 0 2.472633 -1.258914 -1.542139 12 1 0 3.225243 -1.143195 0.093750 13 1 0 1.022862 -2.403027 0.203691 14 1 0 1.112551 2.410366 0.056687 15 6 0 -0.100723 -0.780166 -0.741787 16 1 0 0.005420 -1.197950 -1.776183 17 6 0 -0.104130 0.770630 -0.761076 18 1 0 -0.049818 1.164970 -1.809778 19 6 0 -1.450905 1.142595 -0.178026 20 6 0 -1.464680 -1.143570 -0.190130 21 8 0 -2.211225 0.001875 0.101318 22 8 0 -2.014041 -2.211993 0.033635 23 8 0 -1.992203 2.213484 0.051388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3031042 0.8776754 0.6569028 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6057833327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005585 -0.001313 -0.000838 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006057 0.001475 0.000811 Ang= 0.72 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=2.36D-05 Max=1.80D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.01D-06 Max=3.25D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.26D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.83D-07 Max=1.63D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.08D-08 Max=3.93D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.32D-09 Max=6.36D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.37D-09 Max=1.00D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -5.42D-05 DF= -3.89D-15 DXR= 5.42D-05 DFR= 2.94D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.48D-08 Max=1.22D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.59D-09 Max=4.22D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-10 Max=5.70D-09 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-10 Max=1.29D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-11 Max=2.50D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.16D-12 Max=7.27D-11 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.08D-12 Max=7.65D-12 NDo= 1 Linear equations converged to 4.691D-12 4.691D-11 after 6 iterations. SCF Done: E(RAM1) = -0.159766010457 a.u. after 3 cycles Convg = 0.5806D-09 15 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 -0.005501853 0.001745381 -0.001308053 2 6 -0.001761664 0.001574980 0.003624415 3 6 0.004964976 -0.001280927 0.000030625 4 6 0.000579323 -0.001842068 -0.005876838 5 1 -0.000340673 -0.000485982 -0.000162397 6 1 -0.000017305 0.000596544 -0.000364720 7 6 0.000178604 0.002378847 0.001190045 8 1 0.000093688 -0.000345524 -0.000475942 9 1 0.000742044 -0.000315592 0.000845018 10 6 0.002264773 0.002630242 0.000447820 11 1 -0.000442057 0.000815156 -0.000336140 12 1 -0.000378919 -0.000871703 0.000594176 13 1 -0.000576848 -0.000443634 0.000414415 14 1 0.000297700 0.000444420 -0.000578607 15 6 0.002195081 0.000601721 0.001518069 16 1 0.000051036 0.000865736 0.000061143 17 6 0.000002820 0.000211452 0.001916993 18 1 0.000007557 0.000032298 0.000298076 19 6 0.001647346 -0.000648637 -0.001907177 20 6 -0.002319170 -0.000898050 0.002260850 21 8 -0.000355253 -0.001192561 -0.000379595 22 8 0.002973260 -0.003051747 -0.003457641 23 8 -0.004304467 -0.000520353 0.001645465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876838 RMS 0.001814702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005432067 RMS 0.001139830 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 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00524 0.00638 0.00723 0.00879 Eigenvalues --- 0.01207 0.01837 0.02092 0.02794 0.02956 Eigenvalues --- 0.03359 0.03704 0.04351 0.04472 0.04747 Eigenvalues --- 0.04857 0.04966 0.04977 0.05127 0.05566 Eigenvalues --- 0.05663 0.06391 0.07431 0.07782 0.07986 Eigenvalues --- 0.08145 0.08288 0.08764 0.09457 0.10550 Eigenvalues --- 0.12282 0.15761 0.15994 0.16330 0.18657 Eigenvalues --- 0.20963 0.22413 0.24182 0.24979 0.25252 Eigenvalues --- 0.25717 0.26248 0.27108 0.28484 0.29452 Eigenvalues --- 0.30307 0.30871 0.35296 0.36604 0.36926 Eigenvalues --- 0.37169 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37263 0.38312 0.43216 Eigenvalues --- 0.55941 0.80251 0.92275 RFO step: Lambda=-7.05033300D-04 EMin= 2.92939368D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.02304742 RMS(Int)= 0.00030950 Iteration 2 RMS(Cart)= 0.00038336 RMS(Int)= 0.00007341 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 -0.00418 0.00000 -0.00776 -0.00775 2.83971 R2 2.54611 -0.00512 0.00000 -0.00811 -0.00805 2.53806 R3 2.06670 -0.00028 0.00000 -0.00038 -0.00038 2.06631 R4 2.90894 -0.00274 0.00000 -0.00381 -0.00381 2.90513 R5 2.11073 0.00038 0.00000 0.00137 0.00137 2.11210 R6 2.90680 -0.00304 0.00000 -0.00273 -0.00276 2.90404 R7 2.85144 -0.00509 0.00000 -0.01214 -0.01210 2.83934 R8 2.90977 -0.00334 0.00000 -0.00405 -0.00405 2.90572 R9 2.11012 0.00054 0.00000 0.00153 0.00153 2.11165 R10 2.90639 -0.00239 0.00000 -0.00406 -0.00408 2.90231 R11 2.06626 -0.00028 0.00000 -0.00045 -0.00045 2.06581 R12 2.11516 0.00045 0.00000 0.00038 0.00038 2.11554 R13 2.11142 0.00072 0.00000 0.00246 0.00246 2.11389 R14 2.88672 -0.00169 0.00000 0.00155 0.00157 2.88829 R15 2.11191 0.00063 0.00000 0.00265 0.00265 2.11456 R16 2.11232 0.00110 0.00000 0.00259 0.00259 2.11491 R17 2.11766 0.00000 0.00000 -0.00102 -0.00102 2.11664 R18 2.93081 -0.00258 0.00000 -0.00584 -0.00601 2.92480 R19 2.86390 -0.00396 0.00000 -0.01184 -0.01184 2.85205 R20 2.11972 -0.00030 0.00000 -0.00066 -0.00066 2.11906 R21 2.86099 -0.00301 0.00000 -0.00791 -0.00796 2.85303 R22 2.64383 -0.00183 0.00000 -0.00378 -0.00371 2.64012 R23 2.30859 -0.00461 0.00000 -0.00389 -0.00389 2.30470 R24 2.64178 -0.00144 0.00000 -0.00220 -0.00211 2.63967 R25 2.30933 -0.00543 0.00000 -0.00513 -0.00513 2.30420 A1 1.99473 0.00051 0.00000 0.00086 0.00077 1.99549 A2 2.08964 -0.00038 0.00000 0.00000 0.00001 2.08965 A3 2.19875 -0.00013 0.00000 -0.00071 -0.00070 2.19805 A4 1.88839 -0.00052 0.00000 -0.00921 -0.00929 1.87910 A5 1.95434 0.00056 0.00000 0.00214 0.00216 1.95650 A6 1.88860 -0.00014 0.00000 0.00478 0.00480 1.89340 A7 1.94019 -0.00007 0.00000 0.00188 0.00196 1.94215 A8 1.85345 0.00056 0.00000 0.00595 0.00590 1.85935 A9 1.93504 -0.00040 0.00000 -0.00537 -0.00535 1.92969 A10 1.86309 -0.00019 0.00000 0.00573 0.00570 1.86879 A11 1.95951 0.00025 0.00000 -0.00148 -0.00147 1.95804 A12 1.90135 -0.00029 0.00000 -0.00302 -0.00301 1.89834 A13 1.95062 -0.00040 0.00000 -0.00432 -0.00423 1.94639 A14 1.86492 0.00052 0.00000 0.00004 -0.00007 1.86485 A15 1.92080 0.00011 0.00000 0.00313 0.00316 1.92396 A16 1.99224 0.00073 0.00000 0.00141 0.00132 1.99357 A17 2.19974 -0.00014 0.00000 0.00019 0.00016 2.19990 A18 2.09091 -0.00059 0.00000 -0.00119 -0.00122 2.08969 A19 1.90293 -0.00001 0.00000 0.00325 0.00336 1.90629 A20 1.91224 -0.00015 0.00000 -0.00715 -0.00706 1.90517 A21 1.92369 -0.00037 0.00000 -0.00339 -0.00374 1.91995 A22 1.87668 0.00005 0.00000 0.00171 0.00165 1.87833 A23 1.92111 0.00037 0.00000 0.00513 0.00523 1.92634 A24 1.92647 0.00011 0.00000 0.00058 0.00063 1.92710 A25 1.91725 -0.00033 0.00000 0.00172 0.00137 1.91862 A26 1.92095 -0.00015 0.00000 -0.00610 -0.00600 1.91494 A27 1.89504 0.00005 0.00000 0.00250 0.00260 1.89764 A28 1.92681 0.00046 0.00000 0.00111 0.00122 1.92803 A29 1.92437 -0.00007 0.00000 0.00054 0.00062 1.92499 A30 1.87884 0.00004 0.00000 0.00019 0.00014 1.87898 A31 1.90618 0.00042 0.00000 0.00684 0.00688 1.91306 A32 1.91744 -0.00019 0.00000 -0.00217 -0.00233 1.91511 A33 1.97405 -0.00028 0.00000 0.00084 0.00095 1.97500 A34 1.94069 0.00011 0.00000 0.00101 0.00103 1.94171 A35 1.90906 -0.00023 0.00000 -0.00824 -0.00826 1.90080 A36 1.81555 0.00015 0.00000 0.00133 0.00134 1.81690 A37 1.90890 -0.00027 0.00000 0.00208 0.00190 1.91080 A38 1.91223 0.00037 0.00000 0.00163 0.00165 1.91388 A39 1.99000 -0.00034 0.00000 -0.00817 -0.00803 1.98197 A40 1.94233 0.00019 0.00000 0.00111 0.00115 1.94348 A41 1.81608 0.00018 0.00000 0.00008 0.00005 1.81614 A42 1.89310 -0.00013 0.00000 0.00324 0.00321 1.89631 A43 1.93907 -0.00012 0.00000 0.00073 0.00055 1.93962 A44 2.32107 0.00056 0.00000 0.00043 0.00037 2.32145 A45 2.02243 -0.00043 0.00000 -0.00032 -0.00038 2.02205 A46 1.93910 0.00022 0.00000 0.00086 0.00067 1.93976 A47 2.31977 0.00033 0.00000 0.00059 0.00042 2.32019 A48 2.02431 -0.00056 0.00000 -0.00162 -0.00179 2.02251 A49 1.91370 -0.00044 0.00000 -0.00201 -0.00194 1.91176 D1 -1.00015 -0.00024 0.00000 -0.00429 -0.00423 -1.00438 D2 3.13884 -0.00016 0.00000 -0.00168 -0.00168 3.13716 D3 1.00100 0.00007 0.00000 0.00040 0.00034 1.00134 D4 2.15385 -0.00029 0.00000 -0.01714 -0.01709 2.13676 D5 0.00966 -0.00021 0.00000 -0.01453 -0.01454 -0.00488 D6 -2.12818 0.00003 0.00000 -0.01245 -0.01252 -2.14070 D7 0.01261 0.00006 0.00000 -0.01061 -0.01063 0.00198 D8 3.12780 0.00029 0.00000 0.00805 0.00804 3.13584 D9 3.14088 0.00012 0.00000 0.00319 0.00317 -3.13913 D10 -0.02711 0.00034 0.00000 0.02185 0.02184 -0.00527 D11 3.01909 -0.00006 0.00000 0.03949 0.03943 3.05851 D12 -1.21461 -0.00009 0.00000 0.03934 0.03931 -1.17530 D13 0.90855 -0.00028 0.00000 0.03321 0.03317 0.94172 D14 -1.11134 0.00024 0.00000 0.03713 0.03710 -1.07423 D15 0.93816 0.00022 0.00000 0.03698 0.03698 0.97514 D16 3.06132 0.00003 0.00000 0.03085 0.03084 3.09216 D17 0.99492 0.00007 0.00000 0.03539 0.03541 1.03034 D18 3.04442 0.00004 0.00000 0.03523 0.03529 3.07971 D19 -1.11561 -0.00015 0.00000 0.02910 0.02915 -1.08646 D20 -0.98554 0.00066 0.00000 0.02460 0.02462 -0.96092 D21 -3.11889 0.00037 0.00000 0.02084 0.02090 -3.09799 D22 1.03917 0.00051 0.00000 0.02111 0.02108 1.06025 D23 1.03848 0.00027 0.00000 0.01926 0.01918 1.05766 D24 -1.09487 -0.00002 0.00000 0.01550 0.01546 -1.07941 D25 3.06319 0.00012 0.00000 0.01577 0.01564 3.07883 D26 -3.13512 0.00031 0.00000 0.02217 0.02215 -3.11297 D27 1.01472 0.00002 0.00000 0.01842 0.01843 1.03315 D28 -1.11041 0.00015 0.00000 0.01868 0.01861 -1.09179 D29 1.00834 0.00035 0.00000 0.00282 0.00274 1.01108 D30 -2.10866 0.00014 0.00000 -0.01459 -0.01467 -2.12332 D31 -3.13167 -0.00011 0.00000 0.00042 0.00042 -3.13125 D32 0.03452 -0.00033 0.00000 -0.01699 -0.01698 0.01754 D33 -0.99957 -0.00001 0.00000 0.00129 0.00135 -0.99822 D34 2.16662 -0.00023 0.00000 -0.01612 -0.01605 2.15057 D35 -1.01188 0.00034 0.00000 0.03013 0.03016 -0.98171 D36 -3.13696 0.00008 0.00000 0.03160 0.03165 -3.10530 D37 1.09375 0.00008 0.00000 0.03338 0.03338 1.12713 D38 3.12258 0.00040 0.00000 0.03078 0.03079 -3.12981 D39 0.99750 0.00013 0.00000 0.03225 0.03228 1.02979 D40 -1.05497 0.00014 0.00000 0.03403 0.03401 -1.02097 D41 1.02043 0.00016 0.00000 0.02946 0.02944 1.04988 D42 -1.10465 -0.00010 0.00000 0.03093 0.03093 -1.07372 D43 3.12606 -0.00009 0.00000 0.03270 0.03266 -3.12447 D44 3.05255 0.00000 0.00000 0.02621 0.02616 3.07871 D45 0.91965 -0.00029 0.00000 0.02192 0.02192 0.94158 D46 -1.10032 -0.00018 0.00000 0.02115 0.02118 -1.07914 D47 1.04582 0.00009 0.00000 0.02099 0.02104 1.06685 D48 -1.08708 -0.00019 0.00000 0.01670 0.01680 -1.07028 D49 -3.10705 -0.00009 0.00000 0.01594 0.01605 -3.09100 D50 -1.07531 0.00019 0.00000 0.02439 0.02438 -1.05093 D51 3.07498 -0.00010 0.00000 0.02010 0.02014 3.09512 D52 1.05501 0.00001 0.00000 0.01934 0.01940 1.07441 D53 0.07090 -0.00020 0.00000 -0.04458 -0.04456 0.02634 D54 2.19248 -0.00031 0.00000 -0.05036 -0.05037 2.14210 D55 -2.01691 -0.00001 0.00000 -0.04908 -0.04904 -2.06596 D56 -2.02872 -0.00019 0.00000 -0.04973 -0.04970 -2.07842 D57 0.09285 -0.00029 0.00000 -0.05551 -0.05551 0.03735 D58 2.16665 0.00000 0.00000 -0.05424 -0.05418 2.11247 D59 2.18559 -0.00055 0.00000 -0.05538 -0.05541 2.13018 D60 -1.97602 -0.00065 0.00000 -0.06116 -0.06122 -2.03724 D61 0.09778 -0.00036 0.00000 -0.05989 -0.05989 0.03789 D62 0.04512 -0.00017 0.00000 -0.03157 -0.03157 0.01355 D63 2.16033 0.00023 0.00000 -0.02742 -0.02747 2.13286 D64 -2.08757 0.00026 0.00000 -0.02305 -0.02312 -2.11069 D65 -2.06715 -0.00064 0.00000 -0.03938 -0.03933 -2.10648 D66 0.04806 -0.00024 0.00000 -0.03523 -0.03523 0.01283 D67 2.08335 -0.00021 0.00000 -0.03086 -0.03088 2.05247 D68 2.16308 -0.00052 0.00000 -0.03092 -0.03087 2.13221 D69 -2.00490 -0.00012 0.00000 -0.02677 -0.02677 -2.03166 D70 0.03039 -0.00008 0.00000 -0.02240 -0.02241 0.00797 D71 2.07449 -0.00014 0.00000 0.01578 0.01567 2.09016 D72 -1.07293 -0.00049 0.00000 -0.02194 -0.02203 -1.09496 D73 -2.07999 0.00004 0.00000 0.01918 0.01917 -2.06083 D74 1.05577 -0.00031 0.00000 -0.01854 -0.01854 1.03723 D75 -0.00527 0.00015 0.00000 0.01713 0.01714 0.01186 D76 3.13049 -0.00021 0.00000 -0.02060 -0.02057 3.10992 D77 -2.12588 0.00041 0.00000 0.02375 0.02386 -2.10202 D78 1.05580 0.00010 0.00000 -0.00365 -0.00356 1.05224 D79 -0.04770 0.00001 0.00000 0.02197 0.02195 -0.02575 D80 3.13399 -0.00030 0.00000 -0.00543 -0.00548 3.12851 D81 2.02166 0.00026 0.00000 0.02481 0.02481 2.04647 D82 -1.07984 -0.00005 0.00000 -0.00260 -0.00262 -1.08246 D83 0.04644 0.00007 0.00000 -0.01202 -0.01200 0.03444 D84 -3.12775 0.00034 0.00000 0.01027 0.01030 -3.11744 D85 -0.02499 -0.00014 0.00000 -0.00380 -0.00382 -0.02882 D86 3.12135 0.00015 0.00000 0.02693 0.02685 -3.13499 Item Value Threshold Converged? Maximum Force 0.005432 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.105841 0.001800 NO RMS Displacement 0.023054 0.001200 NO Predicted change in Energy=-3.768208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014662 -1.247116 0.995242 2 6 0 0.853122 -1.378104 -0.493005 3 6 0 -1.286503 -0.646882 0.746825 4 6 0 -0.099092 -0.864936 1.641283 5 1 0 1.983172 -1.459369 1.456286 6 1 0 -0.198108 -0.715944 2.719726 7 6 0 -0.276050 -2.388548 -0.752532 8 1 0 -0.477786 -2.441381 -1.852435 9 1 0 0.056100 -3.403654 -0.420044 10 6 0 -1.537828 -1.967372 0.000182 11 1 0 -2.393698 -1.842665 -0.709779 12 1 0 -1.825804 -2.751874 0.744595 13 1 0 -2.190126 -0.320104 1.317214 14 1 0 1.801926 -1.692943 -0.992847 15 6 0 -0.920097 0.401543 -0.314000 16 1 0 -1.773253 0.527144 -1.028793 17 6 0 0.370528 -0.030098 -1.051201 18 1 0 0.199540 -0.118719 -2.155899 19 6 0 1.333002 1.105914 -0.801218 20 6 0 -0.574142 1.746981 0.275851 21 8 0 0.731404 2.120138 -0.052018 22 8 0 -1.211447 2.556873 0.927529 23 8 0 2.491321 1.302188 -1.128614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502708 0.000000 3 C 2.391100 2.578733 0.000000 4 C 1.343086 2.392747 1.502514 0.000000 5 H 1.093446 2.254629 3.443000 2.173337 0.000000 6 H 2.174121 3.444587 2.254266 1.093180 2.628106 7 C 2.454285 1.537329 2.510476 2.843072 3.293377 8 H 3.429714 2.179433 3.260430 3.851578 4.238903 9 H 2.751823 2.177940 3.280848 3.273873 3.318805 10 C 2.832688 2.511397 1.537639 2.445106 3.843924 11 H 3.857291 3.287043 2.185744 3.427633 4.898545 12 H 3.224185 3.255079 2.172980 2.710373 4.084773 13 H 3.351669 3.695621 1.117434 2.185014 4.328242 14 H 2.184271 1.117674 3.695822 3.352328 2.466912 15 C 2.859281 2.518629 1.535838 2.470051 3.876323 16 H 3.875202 3.288599 2.183594 3.445288 4.922660 17 C 2.466571 1.536749 2.521721 2.857791 3.306195 18 H 3.444908 2.185963 3.303496 3.881315 4.245770 19 C 2.977476 2.548652 3.511487 3.449776 3.478466 20 C 3.465031 3.520565 2.541624 2.985328 4.267782 21 O 3.537710 3.528028 3.516603 3.530957 4.081026 22 O 4.408002 4.665234 3.209725 3.668182 5.159009 23 O 3.631837 3.204943 4.646300 4.367951 3.816559 6 7 8 9 10 6 H 0.000000 7 C 3.854900 0.000000 8 H 4.894896 1.119498 0.000000 9 H 4.140841 1.118621 1.806308 0.000000 10 C 3.279763 1.528415 2.186450 2.186345 0.000000 11 H 4.225118 2.187293 2.309727 2.919271 1.118977 12 H 3.270405 2.185207 2.942468 2.307111 1.119163 13 H 2.468171 3.496569 4.180741 4.191882 2.207613 14 H 4.328725 2.204451 2.548753 2.510488 3.495051 15 C 3.312634 2.896846 3.262612 3.929851 2.468210 16 H 4.251793 3.289255 3.341970 4.378160 2.708657 17 C 3.874742 2.463646 2.678787 3.446463 2.915520 18 H 4.928135 2.710673 2.438364 3.718140 3.329361 19 C 4.249766 3.847426 4.119140 4.702338 4.281238 20 C 3.489975 4.271888 4.699070 5.235505 3.847219 21 O 4.073073 4.672679 5.050851 5.577074 4.675455 22 O 3.866544 5.306106 5.766195 6.241035 4.629826 23 O 5.110343 4.628316 4.832580 5.345776 5.310202 11 12 13 14 15 11 H 0.000000 12 H 1.806757 0.000000 13 H 2.543292 2.524704 0.000000 14 H 4.207827 4.159383 4.812229 0.000000 15 C 2.713782 3.447458 2.189659 3.501016 0.000000 16 H 2.470368 3.728220 2.528905 4.208561 1.120080 17 C 3.323088 3.931516 3.500063 2.194848 1.547738 18 H 3.433385 4.410032 4.220612 2.529528 2.217397 19 C 4.752975 5.220165 4.351288 2.844330 2.410389 20 C 4.143405 4.693194 2.822884 4.369024 1.509242 21 O 5.089472 5.559713 4.045357 4.070720 2.397845 22 O 4.840913 5.347308 3.063766 5.552405 2.504342 23 O 5.824855 6.211433 5.525382 3.076443 3.621123 16 17 18 19 20 16 H 0.000000 17 C 2.215134 0.000000 18 H 2.362079 1.121359 0.000000 19 C 3.167899 1.509759 2.149331 0.000000 20 C 2.151270 2.410701 3.161143 2.282158 0.000000 21 O 3.124904 2.398357 3.117960 1.397093 1.396853 22 O 2.874478 3.620834 4.319399 3.401186 1.219331 23 O 4.335579 2.505742 2.885577 1.219596 3.401092 21 22 23 21 O 0.000000 22 O 2.219216 0.000000 23 O 2.219326 4.417290 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 0.997198 0.690171 1.446984 2 6 0 1.080584 1.288928 0.071241 3 6 0 1.065321 -1.289501 0.107725 4 6 0 0.987807 -0.652741 1.466429 5 1 0 0.950994 1.345005 2.321444 6 1 0 0.937347 -1.282807 2.358345 7 6 0 2.354150 0.746270 -0.597289 8 1 0 2.397224 1.107498 -1.656031 9 1 0 3.249993 1.152132 -0.064321 10 6 0 2.356028 -0.781584 -0.555924 11 1 0 2.439092 -1.200906 -1.590032 12 1 0 3.232694 -1.152886 0.032392 13 1 0 1.044459 -2.405380 0.162844 14 1 0 1.081299 2.406274 0.098297 15 6 0 -0.104908 -0.777822 -0.745240 16 1 0 -0.023760 -1.192856 -1.782419 17 6 0 -0.104093 0.769857 -0.758641 18 1 0 -0.035848 1.169091 -1.804299 19 6 0 -1.450745 1.142233 -0.186594 20 6 0 -1.455769 -1.139903 -0.177892 21 8 0 -2.204835 0.003781 0.108611 22 8 0 -2.009980 -2.205535 0.031976 23 8 0 -1.988551 2.211678 0.046786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083307 0.8815264 0.6593571 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2026455759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005162 0.000034 -0.000718 Ang= -0.60 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-04 Max=9.84D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.57D-05 Max=1.66D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-06 Max=3.85D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.33D-07 Max=8.28D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.21D-08 Max=2.76D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.43D-09 Max=7.70D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.30D-09 Max=9.94D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.01D-05 DF= -5.74D-14 DXR= 3.01D-05 DFR= 9.05D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.03D-07 Max=8.79D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-08 Max=3.64D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.20D-09 Max=3.72D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.64D-10 Max=7.57D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.69D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-11 Max=2.77D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=6.22D-12 Max=5.63D-11 NDo= 1 Linear equations converged to 3.027D-11 3.027D-10 after 6 iterations. SCF Done: E(RAM1) = -0.160095352752 a.u. after 4 cycles Convg = 0.2063D-08 21 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 0.000786163 -0.000361725 -0.000479051 2 6 -0.000056433 0.000226312 0.000256384 3 6 -0.000172139 -0.000854018 -0.000378864 4 6 -0.000528597 0.000486040 0.000245190 5 1 0.000225752 -0.000252640 -0.000034021 6 1 -0.000070703 0.000097804 0.000332773 7 6 -0.000919807 0.001278489 0.000459128 8 1 -0.000192201 -0.000215931 0.000066682 9 1 0.000040454 0.000023842 0.000369217 10 6 0.001113605 0.000364232 -0.000610140 11 1 0.000190218 0.000230577 -0.000027619 12 1 -0.000031222 -0.000221658 -0.000112069 13 1 -0.000562127 -0.000125534 0.000100569 14 1 0.000163994 0.000182885 -0.000398902 15 6 -0.000187263 -0.001878810 0.000530330 16 1 -0.000718052 0.000129516 -0.000346136 17 6 -0.000379642 -0.001480761 -0.000660667 18 1 -0.000088377 -0.000252533 -0.000000006 19 6 0.001829017 -0.001084489 0.000690137 20 6 -0.001333586 0.001295137 -0.001122469 21 8 0.000682318 0.000976188 0.000338625 22 8 -0.000334770 0.000833958 0.001436233 23 8 0.000543400 0.000603122 -0.000655325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878810 RMS 0.000667505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929542 RMS 0.000390958 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 7 6 8 9 DE= -3.29D-04 DEPred=-3.77D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.0182D+00 7.9412D-01 Trust test= 8.74D-01 RLast= 2.65D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00610 0.00637 0.00759 0.00880 Eigenvalues --- 0.01183 0.01833 0.02084 0.02786 0.02929 Eigenvalues --- 0.03416 0.03717 0.04339 0.04485 0.04742 Eigenvalues --- 0.04867 0.04965 0.04983 0.05134 0.05562 Eigenvalues --- 0.05659 0.06439 0.07442 0.07799 0.07962 Eigenvalues --- 0.08112 0.08299 0.08824 0.09446 0.10542 Eigenvalues --- 0.12291 0.15771 0.16001 0.16299 0.18642 Eigenvalues --- 0.20749 0.22472 0.24186 0.24972 0.25478 Eigenvalues --- 0.25892 0.26274 0.26931 0.28565 0.29365 Eigenvalues --- 0.30458 0.33004 0.34949 0.36604 0.37104 Eigenvalues --- 0.37159 0.37193 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37610 0.39038 0.42574 Eigenvalues --- 0.57274 0.80264 0.95961 RFO step: Lambda=-2.20122656D-04 EMin= 2.40660575D-03 Quartic linear search produced a step of -0.06543. Iteration 1 RMS(Cart)= 0.01609074 RMS(Int)= 0.00024722 Iteration 2 RMS(Cart)= 0.00023669 RMS(Int)= 0.00007425 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83971 -0.00010 0.00051 -0.00463 -0.00412 2.83559 R2 2.53806 0.00114 0.00053 -0.00110 -0.00056 2.53750 R3 2.06631 0.00023 0.00003 0.00052 0.00054 2.06686 R4 2.90513 -0.00034 0.00025 -0.00340 -0.00315 2.90198 R5 2.11210 0.00027 -0.00009 0.00148 0.00139 2.11348 R6 2.90404 -0.00082 0.00018 -0.00449 -0.00431 2.89973 R7 2.83934 0.00036 0.00079 -0.00399 -0.00319 2.83615 R8 2.90572 -0.00075 0.00026 -0.00557 -0.00532 2.90040 R9 2.11165 0.00047 -0.00010 0.00200 0.00190 2.11355 R10 2.90231 -0.00006 0.00027 -0.00220 -0.00195 2.90037 R11 2.06581 0.00035 0.00003 0.00078 0.00081 2.06662 R12 2.11554 -0.00002 -0.00003 0.00027 0.00024 2.11579 R13 2.11389 0.00010 -0.00016 0.00163 0.00147 2.11536 R14 2.88829 -0.00125 -0.00010 -0.00543 -0.00554 2.88275 R15 2.11456 -0.00010 -0.00017 0.00126 0.00108 2.11564 R16 2.11491 0.00009 -0.00017 0.00128 0.00111 2.11602 R17 2.11664 0.00078 0.00007 0.00204 0.00211 2.11875 R18 2.92480 0.00105 0.00039 0.00089 0.00127 2.92607 R19 2.85205 0.00193 0.00077 0.00172 0.00243 2.85449 R20 2.11906 0.00003 0.00004 0.00027 0.00032 2.11938 R21 2.85303 0.00142 0.00052 0.00113 0.00171 2.85474 R22 2.64012 0.00136 0.00024 0.00082 0.00110 2.64123 R23 2.30470 0.00079 0.00025 -0.00118 -0.00092 2.30378 R24 2.63967 0.00149 0.00014 0.00191 0.00202 2.64168 R25 2.30420 0.00150 0.00034 -0.00085 -0.00052 2.30368 A1 1.99549 -0.00023 -0.00005 -0.00030 -0.00038 1.99512 A2 2.08965 -0.00006 0.00000 -0.00079 -0.00078 2.08887 A3 2.19805 0.00029 0.00005 0.00109 0.00114 2.19919 A4 1.87910 -0.00007 0.00061 -0.00657 -0.00597 1.87313 A5 1.95650 -0.00004 -0.00014 0.00287 0.00274 1.95924 A6 1.89340 0.00043 -0.00031 0.00387 0.00357 1.89696 A7 1.94215 0.00029 -0.00013 0.00258 0.00246 1.94462 A8 1.85935 -0.00048 -0.00039 0.00133 0.00094 1.86029 A9 1.92969 -0.00015 0.00035 -0.00415 -0.00381 1.92588 A10 1.86879 0.00006 -0.00037 0.00571 0.00530 1.87409 A11 1.95804 0.00002 0.00010 0.00173 0.00184 1.95988 A12 1.89834 0.00011 0.00020 -0.00229 -0.00208 1.89626 A13 1.94639 0.00005 0.00028 -0.00370 -0.00341 1.94298 A14 1.86485 -0.00033 0.00000 -0.00490 -0.00488 1.85997 A15 1.92396 0.00009 -0.00021 0.00316 0.00294 1.92689 A16 1.99357 -0.00011 -0.00009 0.00123 0.00112 1.99469 A17 2.19990 0.00011 -0.00001 0.00006 0.00006 2.19996 A18 2.08969 0.00000 0.00008 -0.00128 -0.00119 2.08851 A19 1.90629 0.00000 -0.00022 0.00465 0.00444 1.91074 A20 1.90517 -0.00017 0.00046 -0.00534 -0.00485 1.90032 A21 1.91995 0.00050 0.00024 0.00013 0.00029 1.92025 A22 1.87833 0.00014 -0.00011 0.00170 0.00159 1.87991 A23 1.92634 -0.00027 -0.00034 0.00172 0.00140 1.92774 A24 1.92710 -0.00021 -0.00004 -0.00283 -0.00287 1.92423 A25 1.91862 0.00022 -0.00009 0.00257 0.00240 1.92102 A26 1.91494 -0.00012 0.00039 -0.00520 -0.00477 1.91017 A27 1.89764 0.00004 -0.00017 0.00324 0.00308 1.90072 A28 1.92803 -0.00003 -0.00008 -0.00147 -0.00152 1.92650 A29 1.92499 -0.00020 -0.00004 -0.00020 -0.00023 1.92476 A30 1.87898 0.00008 -0.00001 0.00104 0.00102 1.88001 A31 1.91306 -0.00009 -0.00045 0.00128 0.00085 1.91391 A32 1.91511 -0.00021 0.00015 -0.00244 -0.00231 1.91280 A33 1.97500 0.00030 -0.00006 0.00455 0.00447 1.97947 A34 1.94171 0.00010 -0.00007 0.00209 0.00201 1.94372 A35 1.90080 -0.00014 0.00054 -0.00553 -0.00500 1.89580 A36 1.81690 0.00006 -0.00009 0.00005 0.00000 1.81689 A37 1.91080 0.00007 -0.00012 0.00222 0.00206 1.91286 A38 1.91388 -0.00005 -0.00011 -0.00129 -0.00138 1.91251 A39 1.98197 -0.00027 0.00053 -0.00685 -0.00636 1.97562 A40 1.94348 -0.00016 -0.00008 0.00005 -0.00005 1.94344 A41 1.81614 0.00031 0.00000 0.00089 0.00099 1.81713 A42 1.89631 0.00011 -0.00021 0.00509 0.00485 1.90115 A43 1.93962 -0.00033 -0.00004 -0.00119 -0.00145 1.93817 A44 2.32145 0.00041 -0.00002 0.00115 0.00056 2.32201 A45 2.02205 -0.00008 0.00002 -0.00053 -0.00106 2.02099 A46 1.93976 -0.00042 -0.00004 -0.00119 -0.00136 1.93841 A47 2.32019 0.00054 -0.00003 0.00284 0.00263 2.32282 A48 2.02251 -0.00010 0.00012 -0.00052 -0.00058 2.02194 A49 1.91176 0.00038 0.00013 0.00126 0.00160 1.91336 D1 -1.00438 0.00036 0.00028 -0.00444 -0.00413 -1.00851 D2 3.13716 0.00006 0.00011 -0.00500 -0.00486 3.13230 D3 1.00134 -0.00002 -0.00002 -0.00432 -0.00433 0.99702 D4 2.13676 0.00023 0.00112 -0.00995 -0.00881 2.12795 D5 -0.00488 -0.00006 0.00095 -0.01050 -0.00954 -0.01442 D6 -2.14070 -0.00014 0.00082 -0.00982 -0.00900 -2.14970 D7 0.00198 0.00013 0.00070 0.00081 0.00151 0.00349 D8 3.13584 -0.00007 -0.00053 0.00178 0.00124 3.13708 D9 -3.13913 0.00026 -0.00021 0.00672 0.00654 -3.13259 D10 -0.00527 0.00007 -0.00143 0.00769 0.00626 0.00100 D11 3.05851 0.00006 -0.00258 0.02595 0.02336 3.08187 D12 -1.17530 0.00013 -0.00257 0.02759 0.02502 -1.15028 D13 0.94172 0.00007 -0.00217 0.02077 0.01859 0.96031 D14 -1.07423 0.00016 -0.00243 0.02674 0.02431 -1.04992 D15 0.97514 0.00022 -0.00242 0.02838 0.02597 1.00111 D16 3.09216 0.00017 -0.00202 0.02156 0.01954 3.11170 D17 1.03034 -0.00016 -0.00232 0.02400 0.02168 1.05201 D18 3.07971 -0.00009 -0.00231 0.02565 0.02334 3.10304 D19 -1.08646 -0.00015 -0.00191 0.01883 0.01691 -1.06955 D20 -0.96092 -0.00009 -0.00161 0.01129 0.00965 -0.95127 D21 -3.09799 0.00010 -0.00137 0.01062 0.00927 -3.08873 D22 1.06025 0.00018 -0.00138 0.00973 0.00839 1.06864 D23 1.05766 -0.00020 -0.00125 0.00623 0.00494 1.06260 D24 -1.07941 -0.00001 -0.00101 0.00556 0.00455 -1.07486 D25 3.07883 0.00007 -0.00102 0.00467 0.00368 3.08251 D26 -3.11297 -0.00023 -0.00145 0.00780 0.00632 -3.10664 D27 1.03315 -0.00004 -0.00121 0.00713 0.00593 1.03908 D28 -1.09179 0.00005 -0.00122 0.00624 0.00506 -1.08673 D29 1.01108 -0.00034 -0.00018 -0.00692 -0.00713 1.00395 D30 -2.12332 -0.00016 0.00096 -0.00783 -0.00688 -2.13020 D31 -3.13125 -0.00024 -0.00003 -0.00656 -0.00660 -3.13785 D32 0.01754 -0.00005 0.00111 -0.00747 -0.00635 0.01119 D33 -0.99822 -0.00004 -0.00009 -0.00302 -0.00312 -1.00135 D34 2.15057 0.00014 0.00105 -0.00392 -0.00288 2.14769 D35 -0.98171 0.00011 -0.00197 0.02250 0.02053 -0.96118 D36 -3.10530 0.00009 -0.00207 0.02603 0.02396 -3.08134 D37 1.12713 0.00003 -0.00218 0.02585 0.02366 1.15079 D38 -3.12981 0.00002 -0.00201 0.01883 0.01682 -3.11299 D39 1.02979 0.00000 -0.00211 0.02235 0.02025 1.05004 D40 -1.02097 -0.00006 -0.00223 0.02217 0.01995 -1.00101 D41 1.04988 0.00010 -0.00193 0.02023 0.01829 1.06817 D42 -1.07372 0.00008 -0.00202 0.02376 0.02173 -1.05199 D43 -3.12447 0.00002 -0.00214 0.02358 0.02143 -3.10304 D44 3.07871 0.00000 -0.00171 0.01124 0.00952 3.08823 D45 0.94158 0.00008 -0.00143 0.00940 0.00796 0.94954 D46 -1.07914 -0.00004 -0.00139 0.00817 0.00677 -1.07238 D47 1.06685 0.00005 -0.00138 0.00826 0.00690 1.07375 D48 -1.07028 0.00013 -0.00110 0.00642 0.00534 -1.06494 D49 -3.09100 0.00001 -0.00105 0.00519 0.00415 -3.08685 D50 -1.05093 0.00015 -0.00160 0.01393 0.01234 -1.03859 D51 3.09512 0.00023 -0.00132 0.01209 0.01078 3.10591 D52 1.07441 0.00011 -0.00127 0.01086 0.00959 1.08399 D53 0.02634 -0.00001 0.00292 -0.02806 -0.02516 0.00117 D54 2.14210 -0.00004 0.00330 -0.03383 -0.03055 2.11156 D55 -2.06596 -0.00008 0.00321 -0.03358 -0.03037 -2.09633 D56 -2.07842 -0.00017 0.00325 -0.03505 -0.03180 -2.11022 D57 0.03735 -0.00019 0.00363 -0.04081 -0.03718 0.00017 D58 2.11247 -0.00024 0.00354 -0.04057 -0.03701 2.07546 D59 2.13018 -0.00004 0.00363 -0.03645 -0.03284 2.09734 D60 -2.03724 -0.00006 0.00401 -0.04221 -0.03822 -2.07545 D61 0.03789 -0.00011 0.00392 -0.04197 -0.03805 -0.00016 D62 0.01355 -0.00013 0.00207 -0.01388 -0.01180 0.00175 D63 2.13286 -0.00026 0.00180 -0.01397 -0.01217 2.12069 D64 -2.11069 -0.00003 0.00151 -0.00746 -0.00593 -2.11662 D65 -2.10648 0.00006 0.00257 -0.01521 -0.01263 -2.11911 D66 0.01283 -0.00006 0.00231 -0.01530 -0.01300 -0.00017 D67 2.05247 0.00016 0.00202 -0.00879 -0.00676 2.04571 D68 2.13221 0.00015 0.00202 -0.00973 -0.00771 2.12450 D69 -2.03166 0.00002 0.00175 -0.00983 -0.00808 -2.03975 D70 0.00797 0.00025 0.00147 -0.00332 -0.00184 0.00613 D71 2.09016 -0.00030 -0.00103 0.00584 0.00480 2.09496 D72 -1.09496 0.00030 0.00144 0.03974 0.04120 -1.05376 D73 -2.06083 -0.00032 -0.00125 0.00655 0.00528 -2.05555 D74 1.03723 0.00028 0.00121 0.04046 0.04168 1.07891 D75 0.01186 -0.00024 -0.00112 0.00637 0.00524 0.01710 D76 3.10992 0.00036 0.00135 0.04028 0.04164 -3.13162 D77 -2.10202 -0.00033 -0.00156 -0.00023 -0.00180 -2.10382 D78 1.05224 0.00017 0.00023 0.05814 0.05837 1.11061 D79 -0.02575 -0.00019 -0.00144 -0.00059 -0.00202 -0.02778 D80 3.12851 0.00031 0.00036 0.05779 0.05815 -3.09653 D81 2.04647 -0.00016 -0.00162 0.00234 0.00074 2.04720 D82 -1.08246 0.00034 0.00017 0.06071 0.06091 -1.02155 D83 0.03444 0.00005 0.00078 0.00470 0.00549 0.03993 D84 -3.11744 -0.00035 -0.00067 -0.04272 -0.04333 3.12241 D85 -0.02882 0.00012 0.00025 -0.00704 -0.00680 -0.03562 D86 -3.13499 -0.00038 -0.00176 -0.03473 -0.03643 3.11176 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.093798 0.001800 NO RMS Displacement 0.016084 0.001200 NO Predicted change in Energy=-1.162613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012088 -1.246169 0.997466 2 6 0 0.854322 -1.375231 -0.489153 3 6 0 -1.288820 -0.649525 0.746040 4 6 0 -0.103468 -0.865779 1.640829 5 1 0 1.979108 -1.462701 1.460328 6 1 0 -0.205303 -0.716997 2.719473 7 6 0 -0.269247 -2.390747 -0.743274 8 1 0 -0.460283 -2.468541 -1.843737 9 1 0 0.063828 -3.397060 -0.383482 10 6 0 -1.536852 -1.961253 -0.011282 11 1 0 -2.377190 -1.819288 -0.737278 12 1 0 -1.848339 -2.749382 0.720614 13 1 0 -2.197281 -0.330346 1.315015 14 1 0 1.805041 -1.683971 -0.990798 15 6 0 -0.921509 0.402485 -0.309420 16 1 0 -1.776844 0.536724 -1.021782 17 6 0 0.366632 -0.032850 -1.050201 18 1 0 0.190565 -0.128419 -2.153691 19 6 0 1.333891 1.101280 -0.804712 20 6 0 -0.569776 1.747672 0.280884 21 8 0 0.735022 2.118785 -0.056688 22 8 0 -1.188652 2.544206 0.965447 23 8 0 2.473914 1.318178 -1.178250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500527 0.000000 3 C 2.390267 2.577869 0.000000 4 C 1.342788 2.390340 1.500824 0.000000 5 H 1.093734 2.252392 3.442501 2.173940 0.000000 6 H 2.174253 3.442580 2.252332 1.093609 2.629291 7 C 2.445824 1.535662 2.507875 2.834953 3.282108 8 H 3.425566 2.181379 3.271427 3.852060 4.228379 9 H 2.726270 2.173440 3.264111 3.245490 3.287807 10 C 2.833023 2.507887 1.534825 2.446248 3.843978 11 H 3.850326 3.271303 2.180167 3.425549 4.892234 12 H 3.243200 3.264385 2.173271 2.727514 4.105128 13 H 3.352554 3.695820 1.118441 2.185611 4.329614 14 H 2.184865 1.118407 3.695762 3.352209 2.467241 15 C 2.857413 2.519157 1.534809 2.466000 3.876145 16 H 3.877398 3.295801 2.184159 3.443356 4.926028 17 C 2.466109 1.534471 2.519383 2.855942 3.308671 18 H 3.442971 2.183071 3.296751 3.876665 4.247390 19 C 2.976898 2.542178 3.514081 3.451955 3.481481 20 C 3.461050 3.517603 2.545574 2.982787 4.265488 21 O 3.537078 3.522698 3.521910 3.534437 4.083641 22 O 4.383061 4.653127 3.202825 3.641670 5.131755 23 O 3.666953 3.217512 4.661857 4.399973 3.865257 6 7 8 9 10 6 H 0.000000 7 C 3.846576 0.000000 8 H 4.894467 1.119627 0.000000 9 H 4.108954 1.119400 1.808089 0.000000 10 C 3.283020 1.525483 2.185001 2.182258 0.000000 11 H 4.228625 2.184038 2.306580 2.927986 1.119549 12 H 3.290227 2.182915 2.929414 2.301065 1.119752 13 H 2.467787 3.492723 4.191271 4.171599 2.203426 14 H 4.329276 2.205328 2.544553 2.517008 3.493506 15 C 3.307625 2.901003 3.287803 3.925929 2.460648 16 H 4.247181 3.304618 3.382390 4.389779 2.705291 17 C 3.873707 2.461345 2.691854 3.442980 2.901955 18 H 4.924516 2.705333 2.448642 3.719370 3.306533 19 C 4.253838 3.842926 4.128227 4.693140 4.271980 20 C 3.486280 4.273842 4.722548 5.226003 3.844050 21 O 4.078350 4.670742 5.066148 5.566133 4.670137 22 O 3.831322 5.302715 5.792208 6.219884 4.623246 23 O 5.149018 4.633601 4.836489 5.354777 5.310624 11 12 13 14 15 11 H 0.000000 12 H 1.808371 0.000000 13 H 2.541894 2.515314 0.000000 14 H 4.192092 4.172675 4.813279 0.000000 15 C 2.690417 3.443000 2.191672 3.500235 0.000000 16 H 2.447887 3.720155 2.527687 4.214540 1.121196 17 C 3.289048 3.927012 3.500914 2.190605 1.548412 18 H 3.385059 4.391834 4.215982 2.525588 2.218085 19 C 4.722964 5.223104 4.360272 2.830942 2.412563 20 C 4.126330 4.695911 2.834847 4.362695 1.510530 21 O 5.065322 5.565699 4.059336 4.059366 2.398677 22 O 4.832388 5.340150 3.066362 5.537741 2.506715 23 O 5.794079 6.231581 5.545634 3.081465 3.622465 16 17 18 19 20 16 H 0.000000 17 C 2.218043 0.000000 18 H 2.365234 1.121527 0.000000 19 C 3.168993 1.510664 2.153857 0.000000 20 C 2.149499 2.412241 3.166226 2.284796 0.000000 21 O 3.121505 2.398398 3.121502 1.397676 1.397919 22 O 2.885313 3.622563 4.332918 3.402752 1.219057 23 O 4.324823 2.506454 2.873641 1.219109 3.402585 21 22 23 21 O 0.000000 22 O 2.219520 0.000000 23 O 2.218697 4.417349 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 0.995246 0.666770 1.458379 2 6 0 1.071086 1.290874 0.095909 3 6 0 1.075869 -1.286961 0.083674 4 6 0 0.995237 -0.676003 1.452141 5 1 0 0.951046 1.305606 2.345052 6 1 0 0.950177 -1.323654 2.332197 7 6 0 2.350432 0.769977 -0.575060 8 1 0 2.411125 1.165428 -1.620765 9 1 0 3.237665 1.156760 -0.012679 10 6 0 2.353100 -0.755492 -0.581087 11 1 0 2.415358 -1.141129 -1.630276 12 1 0 3.241882 -1.144282 -0.021844 13 1 0 1.069699 -2.404885 0.117106 14 1 0 1.059267 2.408325 0.140608 15 6 0 -0.101379 -0.770220 -0.754601 16 1 0 -0.026545 -1.172685 -1.798393 17 6 0 -0.104964 0.778163 -0.745895 18 1 0 -0.031818 1.192507 -1.785506 19 6 0 -1.452881 1.140167 -0.167810 20 6 0 -1.451055 -1.144530 -0.188944 21 8 0 -2.204457 -0.005292 0.108879 22 8 0 -1.989761 -2.213396 0.042187 23 8 0 -2.013532 2.203879 0.033215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3089463 0.8819393 0.6594149 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2795801301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005149 -0.000318 -0.002818 Ang= -0.67 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.91D-04 Max=2.08D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.89D-05 Max=2.97D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-06 Max=2.72D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.02D-07 Max=9.35D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.20D-08 Max=4.90D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-09 Max=5.49D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=6.98D-10 Max=4.59D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.96D-05 DF= -2.38D-13 DXR= 4.96D-05 DFR= 2.46D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.11D-07 Max=3.41D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.66D-08 Max=5.70D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.03D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-09 Max=1.26D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.07D-10 Max=1.53D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=3.34D-11 Max=3.94D-10 NDo= 1 Linear equations converged to 5.970D-11 5.970D-10 after 5 iterations. SCF Done: E(RAM1) = -0.160056389969 a.u. after 4 cycles Convg = 0.6688D-08 20 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 0.002108628 -0.000121309 0.001091613 2 6 0.000709122 -0.000802944 -0.001280327 3 6 -0.001330035 0.001059143 0.000360304 4 6 -0.000359467 0.000170568 0.002102392 5 1 0.000081986 0.000016018 0.000058466 6 1 0.000047905 0.000005604 0.000170487 7 6 -0.000034425 -0.001124403 -0.000759176 8 1 -0.000006098 -0.000110178 0.000214944 9 1 -0.000063219 -0.000085142 -0.000174402 10 6 -0.001175807 -0.001215510 -0.000506983 11 1 -0.000034589 -0.000200740 0.000114230 12 1 -0.000041529 0.000094871 -0.000262164 13 1 0.000067561 0.000097745 -0.000015285 14 1 -0.000084724 -0.000080699 -0.000051844 15 6 -0.000424075 0.000819292 -0.001213567 16 1 -0.000104221 -0.000282736 -0.000182093 17 6 0.000253138 -0.000451386 0.000764521 18 1 0.000184030 0.000319168 0.000145124 19 6 -0.002612477 0.002111272 -0.003980786 20 6 0.001324999 -0.001502749 0.001257728 21 8 0.000299098 0.000230699 0.000934142 22 8 -0.001048441 0.001542999 0.000218646 23 8 0.002242639 -0.000489582 0.000994031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980786 RMS 0.000994813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063783 RMS 0.000481117 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 7 8 9 10 DE= 3.90D-05 DEPred=-1.16D-04 R=-3.35D-01 Trust test=-3.35D-01 RLast= 2.02D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00617 0.00657 0.00879 0.01160 Eigenvalues --- 0.01548 0.01839 0.02093 0.02705 0.02954 Eigenvalues --- 0.03426 0.03812 0.04466 0.04599 0.04731 Eigenvalues --- 0.04892 0.04957 0.04992 0.05131 0.05621 Eigenvalues --- 0.05679 0.06436 0.07424 0.07822 0.07992 Eigenvalues --- 0.08205 0.08311 0.08790 0.09463 0.10563 Eigenvalues --- 0.12288 0.15691 0.15998 0.16290 0.18634 Eigenvalues --- 0.20243 0.22377 0.24179 0.24958 0.25468 Eigenvalues --- 0.25872 0.26273 0.27124 0.28561 0.29384 Eigenvalues --- 0.30457 0.33026 0.34732 0.36605 0.37071 Eigenvalues --- 0.37122 0.37172 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37243 0.37561 0.38835 0.43081 Eigenvalues --- 0.60358 0.80283 0.98285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.12360468D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42564 0.57436 Iteration 1 RMS(Cart)= 0.00625365 RMS(Int)= 0.00006245 Iteration 2 RMS(Cart)= 0.00006341 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83559 0.00206 0.00237 -0.00024 0.00212 2.83771 R2 2.53750 0.00175 0.00032 0.00101 0.00132 2.53882 R3 2.06686 0.00009 -0.00031 0.00045 0.00014 2.06699 R4 2.90198 0.00142 0.00181 -0.00115 0.00066 2.90264 R5 2.11348 -0.00003 -0.00080 0.00088 0.00009 2.11357 R6 2.89973 0.00166 0.00247 -0.00123 0.00125 2.90098 R7 2.83615 0.00182 0.00183 0.00031 0.00214 2.83829 R8 2.90040 0.00197 0.00305 -0.00143 0.00163 2.90203 R9 2.11355 -0.00003 -0.00109 0.00137 0.00028 2.11383 R10 2.90037 0.00108 0.00112 -0.00043 0.00069 2.90106 R11 2.06662 0.00016 -0.00047 0.00076 0.00030 2.06692 R12 2.11579 -0.00020 -0.00014 -0.00021 -0.00035 2.11544 R13 2.11536 0.00000 -0.00085 0.00089 0.00004 2.11540 R14 2.88275 0.00099 0.00318 -0.00325 -0.00007 2.88267 R15 2.11564 -0.00007 -0.00062 0.00037 -0.00026 2.11539 R16 2.11602 -0.00023 -0.00064 0.00045 -0.00019 2.11583 R17 2.11875 0.00016 -0.00121 0.00184 0.00063 2.11938 R18 2.92607 0.00072 -0.00073 0.00142 0.00069 2.92676 R19 2.85449 0.00082 -0.00140 0.00342 0.00199 2.85648 R20 2.11938 -0.00020 -0.00018 -0.00027 -0.00045 2.11892 R21 2.85474 0.00075 -0.00098 0.00210 0.00115 2.85589 R22 2.64123 0.00061 -0.00063 0.00261 0.00200 2.64323 R23 2.30378 0.00171 0.00053 0.00033 0.00086 2.30465 R24 2.64168 0.00033 -0.00116 0.00339 0.00222 2.64391 R25 2.30368 0.00166 0.00030 0.00066 0.00095 2.30464 A1 1.99512 -0.00023 0.00022 -0.00073 -0.00051 1.99460 A2 2.08887 0.00014 0.00045 -0.00045 -0.00001 2.08886 A3 2.19919 0.00009 -0.00066 0.00116 0.00050 2.19969 A4 1.87313 0.00024 0.00343 -0.00398 -0.00054 1.87259 A5 1.95924 -0.00010 -0.00157 0.00246 0.00088 1.96012 A6 1.89696 -0.00005 -0.00205 0.00336 0.00131 1.89827 A7 1.94462 -0.00010 -0.00142 0.00084 -0.00059 1.94403 A8 1.86029 -0.00004 -0.00054 -0.00022 -0.00076 1.85953 A9 1.92588 0.00006 0.00219 -0.00254 -0.00034 1.92554 A10 1.87409 0.00016 -0.00304 0.00459 0.00157 1.87566 A11 1.95988 -0.00015 -0.00106 0.00126 0.00019 1.96008 A12 1.89626 0.00010 0.00120 -0.00202 -0.00083 1.89542 A13 1.94298 0.00005 0.00196 -0.00208 -0.00013 1.94285 A14 1.85997 -0.00017 0.00281 -0.00369 -0.00090 1.85907 A15 1.92689 0.00001 -0.00169 0.00173 0.00006 1.92696 A16 1.99469 -0.00022 -0.00065 0.00065 0.00001 1.99470 A17 2.19996 0.00004 -0.00003 0.00001 -0.00003 2.19993 A18 2.08851 0.00018 0.00068 -0.00064 0.00003 2.08854 A19 1.91074 0.00003 -0.00255 0.00374 0.00118 1.91192 A20 1.90032 0.00006 0.00279 -0.00347 -0.00070 1.89962 A21 1.92025 0.00003 -0.00017 0.00032 0.00020 1.92044 A22 1.87991 -0.00008 -0.00091 0.00048 -0.00043 1.87949 A23 1.92774 -0.00011 -0.00080 0.00040 -0.00042 1.92732 A24 1.92423 0.00006 0.00165 -0.00149 0.00016 1.92439 A25 1.92102 -0.00002 -0.00138 0.00151 0.00017 1.92119 A26 1.91017 0.00008 0.00274 -0.00339 -0.00067 1.90950 A27 1.90072 0.00005 -0.00177 0.00296 0.00119 1.90191 A28 1.92650 -0.00005 0.00087 -0.00088 -0.00002 1.92648 A29 1.92476 0.00004 0.00013 -0.00020 -0.00007 1.92469 A30 1.88001 -0.00010 -0.00059 -0.00001 -0.00060 1.87941 A31 1.91391 -0.00016 -0.00049 0.00025 -0.00024 1.91366 A32 1.91280 0.00025 0.00133 -0.00149 -0.00014 1.91266 A33 1.97947 -0.00024 -0.00257 0.00189 -0.00067 1.97880 A34 1.94372 -0.00015 -0.00116 0.00057 -0.00058 1.94314 A35 1.89580 0.00029 0.00287 -0.00143 0.00145 1.89725 A36 1.81689 0.00002 0.00000 0.00023 0.00019 1.81709 A37 1.91286 -0.00005 -0.00118 0.00148 0.00029 1.91315 A38 1.91251 -0.00004 0.00079 -0.00148 -0.00070 1.91181 A39 1.97562 0.00050 0.00365 -0.00150 0.00216 1.97777 A40 1.94344 0.00005 0.00003 -0.00012 -0.00009 1.94335 A41 1.81713 -0.00010 -0.00057 0.00109 0.00052 1.81765 A42 1.90115 -0.00036 -0.00278 0.00065 -0.00213 1.89903 A43 1.93817 0.00005 0.00083 -0.00063 0.00006 1.93823 A44 2.32201 0.00009 -0.00032 0.00163 0.00110 2.32311 A45 2.02099 -0.00006 0.00061 0.00037 0.00078 2.02177 A46 1.93841 0.00000 0.00078 -0.00108 -0.00031 1.93810 A47 2.32282 0.00013 -0.00151 0.00190 0.00045 2.32327 A48 2.02194 -0.00013 0.00033 -0.00082 -0.00043 2.02151 A49 1.91336 0.00006 -0.00092 0.00090 -0.00001 1.91335 D1 -1.00851 0.00001 0.00237 0.00022 0.00258 -1.00593 D2 3.13230 0.00003 0.00279 0.00035 0.00313 3.13543 D3 0.99702 0.00006 0.00248 -0.00041 0.00207 0.99909 D4 2.12795 -0.00003 0.00506 -0.00648 -0.00143 2.12652 D5 -0.01442 0.00000 0.00548 -0.00636 -0.00088 -0.01530 D6 -2.14970 0.00002 0.00517 -0.00712 -0.00194 -2.15165 D7 0.00349 -0.00010 -0.00087 -0.00464 -0.00551 -0.00202 D8 3.13708 -0.00004 -0.00071 -0.00162 -0.00232 3.13477 D9 -3.13259 -0.00006 -0.00375 0.00257 -0.00120 -3.13379 D10 0.00100 0.00000 -0.00360 0.00559 0.00200 0.00299 D11 3.08187 0.00005 -0.01342 0.02072 0.00731 3.08919 D12 -1.15028 0.00001 -0.01437 0.02143 0.00707 -1.14321 D13 0.96031 0.00014 -0.01068 0.01761 0.00694 0.96725 D14 -1.04992 0.00002 -0.01396 0.02163 0.00767 -1.04225 D15 1.00111 -0.00002 -0.01492 0.02234 0.00743 1.00854 D16 3.11170 0.00011 -0.01122 0.01852 0.00730 3.11900 D17 1.05201 0.00001 -0.01245 0.01889 0.00644 1.05845 D18 3.10304 -0.00004 -0.01340 0.01960 0.00620 3.10924 D19 -1.06955 0.00010 -0.00971 0.01577 0.00607 -1.06348 D20 -0.95127 -0.00022 -0.00554 0.01194 0.00640 -0.94487 D21 -3.08873 -0.00023 -0.00532 0.01210 0.00677 -3.08196 D22 1.06864 -0.00008 -0.00482 0.01336 0.00853 1.07718 D23 1.06260 0.00001 -0.00284 0.00884 0.00601 1.06862 D24 -1.07486 0.00001 -0.00261 0.00900 0.00639 -1.06847 D25 3.08251 0.00016 -0.00211 0.01026 0.00815 3.09067 D26 -3.10664 -0.00010 -0.00363 0.00827 0.00464 -3.10200 D27 1.03908 -0.00011 -0.00341 0.00843 0.00502 1.04410 D28 -1.08673 0.00004 -0.00291 0.00969 0.00678 -1.07995 D29 1.00395 -0.00001 0.00409 -0.00247 0.00164 1.00559 D30 -2.13020 -0.00006 0.00395 -0.00528 -0.00133 -2.13153 D31 -3.13785 0.00007 0.00379 -0.00112 0.00268 -3.13517 D32 0.01119 0.00002 0.00365 -0.00394 -0.00029 0.01090 D33 -1.00135 0.00005 0.00179 0.00049 0.00230 -0.99905 D34 2.14769 0.00000 0.00165 -0.00233 -0.00067 2.14702 D35 -0.96118 -0.00014 -0.01179 0.01905 0.00726 -0.95392 D36 -3.08134 -0.00011 -0.01376 0.02137 0.00761 -3.07373 D37 1.15079 -0.00006 -0.01359 0.02162 0.00803 1.15882 D38 -3.11299 -0.00009 -0.00966 0.01572 0.00605 -3.10694 D39 1.05004 -0.00007 -0.01163 0.01804 0.00640 1.05644 D40 -1.00101 -0.00002 -0.01146 0.01828 0.00681 -0.99420 D41 1.06817 -0.00003 -0.01051 0.01712 0.00661 1.07478 D42 -1.05199 0.00000 -0.01248 0.01944 0.00696 -1.04503 D43 -3.10304 0.00004 -0.01231 0.01968 0.00738 -3.09566 D44 3.08823 0.00004 -0.00547 0.01108 0.00562 3.09384 D45 0.94954 0.00017 -0.00457 0.01117 0.00659 0.95613 D46 -1.07238 0.00013 -0.00389 0.01072 0.00685 -1.06553 D47 1.07375 -0.00011 -0.00396 0.00863 0.00466 1.07841 D48 -1.06494 0.00002 -0.00307 0.00872 0.00564 -1.05930 D49 -3.08685 -0.00002 -0.00238 0.00827 0.00590 -3.08096 D50 -1.03859 -0.00008 -0.00709 0.01243 0.00534 -1.03325 D51 3.10591 0.00005 -0.00619 0.01252 0.00631 3.11222 D52 1.08399 0.00001 -0.00551 0.01207 0.00657 1.09057 D53 0.00117 -0.00004 0.01445 -0.02472 -0.01026 -0.00909 D54 2.11156 0.00001 0.01754 -0.02855 -0.01100 2.10056 D55 -2.09633 -0.00012 0.01745 -0.02924 -0.01180 -2.10813 D56 -2.11022 -0.00003 0.01826 -0.02986 -0.01159 -2.12181 D57 0.00017 0.00002 0.02136 -0.03369 -0.01233 -0.01216 D58 2.07546 -0.00011 0.02126 -0.03438 -0.01313 2.06233 D59 2.09734 0.00009 0.01886 -0.02977 -0.01090 2.08644 D60 -2.07545 0.00015 0.02195 -0.03360 -0.01164 -2.08709 D61 -0.00016 0.00001 0.02185 -0.03429 -0.01244 -0.01260 D62 0.00175 0.00008 0.00678 -0.01649 -0.00971 -0.00796 D63 2.12069 0.00003 0.00699 -0.01744 -0.01045 2.11024 D64 -2.11662 -0.00043 0.00340 -0.01610 -0.01270 -2.12932 D65 -2.11911 0.00021 0.00725 -0.01617 -0.00892 -2.12803 D66 -0.00017 0.00016 0.00747 -0.01712 -0.00966 -0.00983 D67 2.04571 -0.00030 0.00388 -0.01579 -0.01191 2.03380 D68 2.12450 -0.00007 0.00443 -0.01489 -0.01046 2.11404 D69 -2.03975 -0.00012 0.00464 -0.01584 -0.01120 -2.05095 D70 0.00613 -0.00058 0.00106 -0.01451 -0.01345 -0.00732 D71 2.09496 0.00048 -0.00276 0.00614 0.00338 2.09834 D72 -1.05376 -0.00018 -0.02366 0.00536 -0.01832 -1.07208 D73 -2.05555 0.00032 -0.00303 0.00670 0.00367 -2.05187 D74 1.07891 -0.00034 -0.02394 0.00591 -0.01803 1.06088 D75 0.01710 0.00029 -0.00301 0.00680 0.00379 0.02089 D76 -3.13162 -0.00037 -0.02392 0.00602 -0.01791 3.13365 D77 -2.10382 0.00057 0.00103 0.01677 0.01781 -2.08601 D78 1.11061 -0.00089 -0.03353 -0.00806 -0.04159 1.06902 D79 -0.02778 0.00071 0.00116 0.01845 0.01962 -0.00816 D80 -3.09653 -0.00075 -0.03340 -0.00637 -0.03978 -3.13631 D81 2.04720 0.00054 -0.00042 0.01920 0.01878 2.06598 D82 -1.02155 -0.00092 -0.03498 -0.00562 -0.04062 -1.06217 D83 0.03993 -0.00055 -0.00315 -0.01490 -0.01806 0.02187 D84 3.12241 0.00064 0.02489 0.00531 0.03015 -3.13062 D85 -0.03562 0.00015 0.00390 0.00469 0.00859 -0.02702 D86 3.11176 0.00069 0.02093 0.00531 0.02619 3.13795 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.032135 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-1.253726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013582 -1.241823 0.998294 2 6 0 0.854892 -1.372574 -0.489213 3 6 0 -1.290478 -0.651233 0.746630 4 6 0 -0.104412 -0.867407 1.642394 5 1 0 1.981388 -1.456195 1.460688 6 1 0 -0.207038 -0.720542 2.721386 7 6 0 -0.265932 -2.392245 -0.740904 8 1 0 -0.453731 -2.478387 -1.841116 9 1 0 0.068673 -3.395300 -0.373444 10 6 0 -1.537012 -1.961192 -0.015970 11 1 0 -2.372011 -1.814531 -0.746966 12 1 0 -1.856025 -2.750941 0.710766 13 1 0 -2.200028 -0.334551 1.315552 14 1 0 1.805636 -1.679131 -0.992249 15 6 0 -0.923174 0.404107 -0.306035 16 1 0 -1.780413 0.543051 -1.015723 17 6 0 0.361459 -0.032612 -1.052830 18 1 0 0.178735 -0.133659 -2.154504 19 6 0 1.328065 1.105895 -0.821718 20 6 0 -0.564792 1.746244 0.289882 21 8 0 0.739753 2.116578 -0.054335 22 8 0 -1.183949 2.549655 0.967013 23 8 0 2.477658 1.307867 -1.175249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.391824 2.578808 0.000000 4 C 1.343488 2.391486 1.501958 0.000000 5 H 1.093806 2.253463 3.444263 2.174913 0.000000 6 H 2.175015 3.443949 2.253510 1.093767 2.630542 7 C 2.446516 1.536010 2.508700 2.833960 3.282323 8 H 3.427003 2.182421 3.276441 3.853845 4.228071 9 H 2.722496 2.173238 3.260638 3.237870 3.283694 10 C 2.837562 2.508314 1.535686 2.449261 3.848984 11 H 3.851775 3.267211 2.180323 3.427549 4.894305 12 H 3.254958 3.269391 2.174834 2.735650 4.118797 13 H 3.354263 3.696919 1.118589 2.186863 4.331673 14 H 2.186516 1.118452 3.696781 3.353881 2.469309 15 C 2.856813 2.520252 1.535173 2.466474 3.875372 16 H 3.879234 3.300253 2.184546 3.444410 4.927550 17 C 2.468718 1.535134 2.519849 2.859746 3.311877 18 H 3.444580 2.182955 3.292878 3.877498 4.250678 19 C 2.987160 2.545046 3.521928 3.466663 3.492923 20 C 3.452775 3.514188 2.546200 2.978659 4.255518 21 O 3.530137 3.518032 3.524792 3.534921 4.074512 22 O 4.382400 4.654175 3.210234 3.646622 5.129318 23 O 3.656327 3.207612 4.661602 4.397500 3.851556 6 7 8 9 10 6 H 0.000000 7 C 3.845194 0.000000 8 H 4.895641 1.119444 0.000000 9 H 4.099795 1.119422 1.807677 0.000000 10 C 3.286512 1.525445 2.184524 2.182356 0.000000 11 H 4.232421 2.183886 2.306007 2.931772 1.119414 12 H 3.299132 2.182751 2.924520 2.301124 1.119650 13 H 2.469285 3.493400 4.196444 4.167481 2.204201 14 H 4.331378 2.205243 2.542464 2.518967 3.493705 15 C 3.308015 2.905282 3.299337 3.927315 2.460809 16 H 4.247136 3.314385 3.401536 4.397983 2.707395 17 C 3.878291 2.461460 2.695875 3.443103 2.898050 18 H 4.926211 2.701334 2.448668 3.717874 3.294995 19 C 4.271534 3.845041 4.130502 4.695506 4.273748 20 C 3.482131 4.275387 4.732969 5.222715 3.844977 21 O 4.080477 4.670360 5.072543 5.561742 4.670476 22 O 3.837496 5.308683 5.805171 6.221606 4.630190 23 O 5.148378 4.626745 4.834473 5.344705 5.305493 11 12 13 14 15 11 H 0.000000 12 H 1.807785 0.000000 13 H 2.544386 2.514566 0.000000 14 H 4.187031 4.178133 4.814477 0.000000 15 C 2.686244 3.443606 2.192149 3.501025 0.000000 16 H 2.445488 3.719794 2.526086 4.218814 1.121527 17 C 3.277292 3.926425 3.501659 2.190969 1.548776 18 H 3.363451 4.381801 4.211907 2.527079 2.218160 19 C 4.714344 5.230881 4.369239 2.830817 2.413816 20 C 4.125557 4.697776 2.838258 4.358439 1.511584 21 O 5.061268 5.569217 4.065334 4.052554 2.400257 22 O 4.836873 5.349174 3.077750 5.537053 2.508392 23 O 5.783777 6.229910 5.548186 3.067126 3.624633 16 17 18 19 20 16 H 0.000000 17 C 2.218193 0.000000 18 H 2.364957 1.121286 0.000000 19 C 3.164975 1.511271 2.152620 0.000000 20 C 2.151747 2.413534 3.172049 2.286615 0.000000 21 O 3.122738 2.399816 3.128740 1.398737 1.399096 22 O 2.883309 3.624383 4.336006 3.405028 1.219561 23 O 4.329152 2.508021 2.884784 1.219566 3.405185 21 22 23 21 O 0.000000 22 O 2.220662 0.000000 23 O 2.220534 4.420259 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 0.989916 0.663343 1.460656 2 6 0 1.069269 1.289198 0.097951 3 6 0 1.077090 -1.289552 0.082461 4 6 0 0.995419 -0.680111 1.452785 5 1 0 0.943039 1.301398 2.347843 6 1 0 0.951179 -1.329084 2.332104 7 6 0 2.352182 0.770480 -0.568677 8 1 0 2.421162 1.172077 -1.611326 9 1 0 3.236091 1.152582 0.002120 10 6 0 2.352858 -0.754882 -0.584530 11 1 0 2.409462 -1.133764 -1.636353 12 1 0 3.244260 -1.148260 -0.032922 13 1 0 1.072796 -2.407684 0.114177 14 1 0 1.056023 2.406680 0.142605 15 6 0 -0.102032 -0.773253 -0.754118 16 1 0 -0.030308 -1.178698 -1.797331 17 6 0 -0.102560 0.775518 -0.750334 18 1 0 -0.020901 1.186231 -1.790493 19 6 0 -1.455624 1.142959 -0.186289 20 6 0 -1.451154 -1.143647 -0.181786 21 8 0 -2.203612 -0.001010 0.110887 22 8 0 -1.997774 -2.210985 0.040313 23 8 0 -2.002987 2.209271 0.038907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071726 0.8818821 0.6592939 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1723939246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 0.000285 0.000706 Ang= -0.09 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.17D-04 Max=1.08D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.96D-05 Max=1.82D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.77D-06 Max=2.49D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.84D-07 Max=8.32D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-07 Max=1.28D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.84D-08 Max=2.97D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-09 Max=4.78D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.27D-10 Max=6.27D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.62D-05 DF= -9.77D-15 DXR= 1.62D-05 DFR= 2.62D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.98D-08 Max=8.39D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-09 Max=4.90D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.92D-10 Max=6.98D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.22D-10 Max=1.24D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.92D-11 Max=1.95D-10 NDo= 1 Linear equations converged to 2.665D-11 2.665D-10 after 5 iterations. SCF Done: E(RAM1) = -0.160151455101 a.u. after 4 cycles Convg = 0.3060D-08 20 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 0.000857343 -0.000231464 0.000579142 2 6 0.000612953 -0.000118901 -0.000721158 3 6 -0.000604173 0.000534103 0.000343667 4 6 -0.000176745 0.000202940 0.000941282 5 1 -0.000021687 0.000118378 -0.000006637 6 1 0.000040244 -0.000034969 -0.000015840 7 6 0.000075131 -0.000880452 -0.000554666 8 1 0.000053066 -0.000032055 0.000107571 9 1 -0.000061689 -0.000091578 -0.000146530 10 6 -0.000851095 -0.000753984 0.000007913 11 1 -0.000105286 -0.000157754 0.000048697 12 1 0.000010582 0.000157648 -0.000152458 13 1 0.000245532 0.000014881 -0.000072189 14 1 -0.000088378 -0.000007509 0.000107787 15 6 0.000208346 0.000828897 -0.000254865 16 1 0.000115873 -0.000089008 0.000070671 17 6 -0.000138691 0.000854354 -0.000471989 18 1 -0.000075779 0.000061278 -0.000008415 19 6 -0.000584228 -0.000206044 0.001706778 20 6 0.001003533 -0.000231969 -0.000829160 21 8 -0.000669533 -0.000453917 -0.000475823 22 8 0.000005405 0.000177147 0.000216878 23 8 0.000149277 0.000339977 -0.000420655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706778 RMS 0.000458466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146638 RMS 0.000235601 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 7 8 9 10 11 DE= -9.51D-05 DEPred=-1.25D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0091D+00 3.4348D-01 Trust test= 7.58D-01 RLast= 1.14D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00623 0.00654 0.00882 0.01181 Eigenvalues --- 0.01716 0.01856 0.02091 0.02745 0.03082 Eigenvalues --- 0.03432 0.03874 0.04467 0.04672 0.04726 Eigenvalues --- 0.04897 0.04958 0.05015 0.05129 0.05620 Eigenvalues --- 0.05701 0.06454 0.07504 0.07825 0.07996 Eigenvalues --- 0.08226 0.08327 0.08780 0.09470 0.10569 Eigenvalues --- 0.12307 0.15689 0.15996 0.16327 0.18644 Eigenvalues --- 0.20190 0.22355 0.24261 0.24978 0.25519 Eigenvalues --- 0.25905 0.26278 0.27335 0.28564 0.29467 Eigenvalues --- 0.30492 0.32813 0.36376 0.36611 0.37069 Eigenvalues --- 0.37171 0.37212 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37321 0.37577 0.42312 0.44853 Eigenvalues --- 0.59319 0.80313 0.96817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.49166591D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56201 0.18575 0.25223 Iteration 1 RMS(Cart)= 0.00543505 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00002064 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 0.00090 0.00011 0.00173 0.00184 2.83955 R2 2.53882 0.00065 -0.00044 0.00137 0.00093 2.53976 R3 2.06699 -0.00005 -0.00020 0.00006 -0.00014 2.06686 R4 2.90264 0.00097 0.00051 0.00122 0.00173 2.90436 R5 2.11357 -0.00012 -0.00039 -0.00006 -0.00045 2.11312 R6 2.90098 0.00076 0.00054 0.00076 0.00129 2.90228 R7 2.83829 0.00070 -0.00013 0.00172 0.00159 2.83988 R8 2.90203 0.00115 0.00063 0.00164 0.00227 2.90430 R9 2.11383 -0.00023 -0.00060 -0.00008 -0.00069 2.11314 R10 2.90106 0.00070 0.00019 0.00082 0.00101 2.90207 R11 2.06692 -0.00002 -0.00034 0.00018 -0.00015 2.06677 R12 2.11544 -0.00011 0.00009 -0.00025 -0.00016 2.11528 R13 2.11540 0.00002 -0.00039 0.00008 -0.00031 2.11510 R14 2.88267 0.00082 0.00143 0.00016 0.00159 2.88426 R15 2.11539 0.00003 -0.00016 -0.00006 -0.00022 2.11517 R16 2.11583 -0.00021 -0.00020 -0.00033 -0.00053 2.11530 R17 2.11938 -0.00014 -0.00081 0.00036 -0.00045 2.11893 R18 2.92676 -0.00015 -0.00062 0.00036 -0.00025 2.92652 R19 2.85648 -0.00028 -0.00149 0.00111 -0.00037 2.85611 R20 2.11892 0.00002 0.00012 -0.00007 0.00005 2.11897 R21 2.85589 -0.00016 -0.00093 0.00082 -0.00012 2.85577 R22 2.64323 -0.00077 -0.00116 -0.00036 -0.00153 2.64170 R23 2.30465 0.00032 -0.00015 0.00055 0.00040 2.30505 R24 2.64391 -0.00099 -0.00148 -0.00070 -0.00219 2.64172 R25 2.30464 0.00023 -0.00029 0.00068 0.00039 2.30503 A1 1.99460 -0.00007 0.00032 -0.00038 -0.00005 1.99455 A2 2.08886 0.00006 0.00020 0.00001 0.00021 2.08906 A3 2.19969 0.00001 -0.00051 0.00038 -0.00013 2.19956 A4 1.87259 0.00013 0.00174 0.00010 0.00184 1.87443 A5 1.96012 -0.00006 -0.00108 0.00029 -0.00079 1.95933 A6 1.89827 -0.00013 -0.00147 -0.00012 -0.00160 1.89667 A7 1.94403 -0.00007 -0.00036 0.00004 -0.00034 1.94370 A8 1.85953 0.00004 0.00010 0.00006 0.00017 1.85970 A9 1.92554 0.00009 0.00111 -0.00036 0.00075 1.92629 A10 1.87566 0.00010 -0.00202 0.00074 -0.00128 1.87438 A11 1.96008 -0.00010 -0.00055 0.00003 -0.00052 1.95955 A12 1.89542 -0.00002 0.00089 -0.00017 0.00072 1.89614 A13 1.94285 0.00000 0.00092 -0.00015 0.00076 1.94361 A14 1.85907 0.00002 0.00162 -0.00045 0.00118 1.86025 A15 1.92696 0.00001 -0.00077 -0.00002 -0.00078 1.92617 A16 1.99470 -0.00006 -0.00029 -0.00012 -0.00040 1.99430 A17 2.19993 -0.00002 0.00000 -0.00002 -0.00003 2.19991 A18 2.08854 0.00008 0.00028 0.00014 0.00042 2.08896 A19 1.91192 0.00004 -0.00164 0.00067 -0.00098 1.91094 A20 1.89962 0.00008 0.00153 0.00013 0.00164 1.90127 A21 1.92044 -0.00014 -0.00016 0.00007 -0.00005 1.92040 A22 1.87949 -0.00008 -0.00021 -0.00040 -0.00061 1.87888 A23 1.92732 0.00001 -0.00017 -0.00013 -0.00031 1.92701 A24 1.92439 0.00008 0.00066 -0.00034 0.00031 1.92470 A25 1.92119 -0.00008 -0.00068 0.00005 -0.00059 1.92060 A26 1.90950 0.00006 0.00150 0.00007 0.00155 1.91106 A27 1.90191 0.00003 -0.00130 0.00050 -0.00081 1.90110 A28 1.92648 -0.00001 0.00039 0.00002 0.00040 1.92688 A29 1.92469 0.00008 0.00009 -0.00014 -0.00006 1.92463 A30 1.87941 -0.00008 0.00000 -0.00050 -0.00049 1.87892 A31 1.91366 -0.00006 -0.00011 -0.00058 -0.00069 1.91297 A32 1.91266 0.00006 0.00065 -0.00025 0.00041 1.91307 A33 1.97880 0.00014 -0.00084 0.00073 -0.00011 1.97869 A34 1.94314 0.00000 -0.00025 0.00001 -0.00025 1.94290 A35 1.89725 0.00000 0.00062 0.00031 0.00093 1.89818 A36 1.81709 -0.00015 -0.00008 -0.00018 -0.00027 1.81682 A37 1.91315 0.00016 -0.00065 0.00047 -0.00016 1.91299 A38 1.91181 -0.00008 0.00065 -0.00023 0.00042 1.91223 A39 1.97777 0.00008 0.00066 0.00043 0.00108 1.97886 A40 1.94335 -0.00003 0.00005 -0.00039 -0.00034 1.94301 A41 1.81765 -0.00025 -0.00048 -0.00025 -0.00073 1.81691 A42 1.89903 0.00011 -0.00029 -0.00005 -0.00033 1.89869 A43 1.93823 0.00015 0.00034 0.00007 0.00045 1.93869 A44 2.32311 0.00004 -0.00062 0.00044 -0.00011 2.32300 A45 2.02177 -0.00019 -0.00007 -0.00054 -0.00054 2.02123 A46 1.93810 0.00019 0.00048 -0.00002 0.00048 1.93858 A47 2.32327 0.00003 -0.00086 0.00068 -0.00017 2.32310 A48 2.02151 -0.00023 0.00033 -0.00064 -0.00029 2.02122 A49 1.91335 0.00005 -0.00040 0.00033 -0.00009 1.91326 D1 -1.00593 -0.00011 -0.00009 -0.00051 -0.00061 -1.00654 D2 3.13543 -0.00008 -0.00015 -0.00080 -0.00095 3.13448 D3 0.99909 -0.00006 0.00018 -0.00045 -0.00026 0.99883 D4 2.12652 -0.00003 0.00285 0.00069 0.00353 2.13005 D5 -0.01530 0.00001 0.00279 0.00040 0.00319 -0.01211 D6 -2.15165 0.00003 0.00312 0.00075 0.00388 -2.14777 D7 -0.00202 -0.00003 0.00203 0.00061 0.00264 0.00062 D8 3.13477 0.00004 0.00070 0.00022 0.00092 3.13569 D9 -3.13379 -0.00012 -0.00113 -0.00068 -0.00181 -3.13560 D10 0.00299 -0.00005 -0.00245 -0.00107 -0.00353 -0.00053 D11 3.08919 0.00001 -0.00910 0.00137 -0.00772 3.08147 D12 -1.14321 -0.00002 -0.00941 0.00135 -0.00805 -1.15126 D13 0.96725 0.00005 -0.00773 0.00106 -0.00667 0.96059 D14 -1.04225 -0.00002 -0.00949 0.00182 -0.00767 -1.04992 D15 1.00854 -0.00005 -0.00980 0.00180 -0.00801 1.00053 D16 3.11900 0.00002 -0.00813 0.00151 -0.00662 3.11238 D17 1.05845 0.00008 -0.00829 0.00144 -0.00685 1.05161 D18 3.10924 0.00005 -0.00860 0.00142 -0.00718 3.10206 D19 -1.06348 0.00012 -0.00692 0.00113 -0.00580 -1.06928 D20 -0.94487 -0.00005 -0.00524 -0.00032 -0.00556 -0.95043 D21 -3.08196 -0.00006 -0.00530 0.00001 -0.00530 -3.08726 D22 1.07718 -0.00020 -0.00586 -0.00006 -0.00592 1.07126 D23 1.06862 0.00006 -0.00388 -0.00024 -0.00411 1.06451 D24 -1.06847 0.00005 -0.00395 0.00009 -0.00385 -1.07232 D25 3.09067 -0.00009 -0.00450 0.00002 -0.00447 3.08620 D26 -3.10200 0.00006 -0.00363 -0.00036 -0.00398 -3.10598 D27 1.04410 0.00004 -0.00369 -0.00003 -0.00373 1.04037 D28 -1.07995 -0.00010 -0.00425 -0.00010 -0.00435 -1.08430 D29 1.00559 0.00009 0.00108 -0.00096 0.00013 1.00573 D30 -2.13153 0.00003 0.00232 -0.00059 0.00174 -2.12979 D31 -3.13517 0.00009 0.00049 -0.00061 -0.00012 -3.13529 D32 0.01090 0.00003 0.00173 -0.00024 0.00148 0.01238 D33 -0.99905 0.00003 -0.00022 -0.00073 -0.00095 -1.00000 D34 2.14702 -0.00004 0.00102 -0.00036 0.00065 2.14767 D35 -0.95392 -0.00010 -0.00836 0.00108 -0.00728 -0.96121 D36 -3.07373 -0.00008 -0.00938 0.00098 -0.00841 -3.08214 D37 1.15882 -0.00004 -0.00948 0.00125 -0.00823 1.15059 D38 -3.10694 -0.00004 -0.00689 0.00064 -0.00626 -3.11320 D39 1.05644 -0.00002 -0.00791 0.00053 -0.00738 1.04906 D40 -0.99420 0.00002 -0.00802 0.00081 -0.00721 -1.00141 D41 1.07478 -0.00007 -0.00751 0.00102 -0.00649 1.06829 D42 -1.04503 -0.00005 -0.00853 0.00092 -0.00761 -1.05264 D43 -3.09566 0.00000 -0.00864 0.00119 -0.00744 -3.10310 D44 3.09384 0.00008 -0.00486 -0.00017 -0.00502 3.08882 D45 0.95613 0.00007 -0.00489 0.00036 -0.00453 0.95160 D46 -1.06553 0.00014 -0.00471 0.00031 -0.00440 -1.06993 D47 1.07841 -0.00003 -0.00378 -0.00071 -0.00450 1.07392 D48 -1.05930 -0.00004 -0.00382 -0.00018 -0.00401 -1.06331 D49 -3.08096 0.00002 -0.00363 -0.00024 -0.00388 -3.08484 D50 -1.03325 -0.00004 -0.00545 -0.00025 -0.00570 -1.03895 D51 3.11222 -0.00005 -0.00549 0.00028 -0.00521 3.10701 D52 1.09057 0.00001 -0.00530 0.00022 -0.00508 1.08548 D53 -0.00909 0.00001 0.01084 -0.00121 0.00963 0.00054 D54 2.10056 0.00003 0.01252 -0.00108 0.01145 2.11201 D55 -2.10813 -0.00003 0.01283 -0.00178 0.01105 -2.09708 D56 -2.12181 0.00003 0.01310 -0.00201 0.01109 -2.11073 D57 -0.01216 0.00005 0.01478 -0.00188 0.01290 0.00074 D58 2.06233 0.00000 0.01509 -0.00257 0.01251 2.07484 D59 2.08644 0.00008 0.01306 -0.00123 0.01184 2.09828 D60 -2.08709 0.00010 0.01474 -0.00109 0.01365 -2.07344 D61 -0.01260 0.00004 0.01505 -0.00179 0.01326 0.00066 D62 -0.00796 0.00003 0.00723 0.00008 0.00730 -0.00066 D63 2.11024 0.00002 0.00765 -0.00015 0.00750 2.11774 D64 -2.12932 0.00000 0.00706 -0.00053 0.00653 -2.12279 D65 -2.12803 0.00006 0.00709 0.00097 0.00806 -2.11997 D66 -0.00983 0.00005 0.00751 0.00074 0.00826 -0.00157 D67 2.03380 0.00003 0.00692 0.00036 0.00729 2.04109 D68 2.11404 0.00014 0.00653 0.00071 0.00723 2.12127 D69 -2.05095 0.00013 0.00694 0.00048 0.00743 -2.04352 D70 -0.00732 0.00011 0.00636 0.00010 0.00646 -0.00086 D71 2.09834 0.00003 -0.00269 0.00100 -0.00168 2.09666 D72 -1.07208 0.00004 -0.00237 0.00222 -0.00014 -1.07222 D73 -2.05187 0.00005 -0.00294 0.00097 -0.00197 -2.05385 D74 1.06088 0.00007 -0.00262 0.00219 -0.00043 1.06046 D75 0.02089 -0.00003 -0.00298 0.00103 -0.00196 0.01894 D76 3.13365 -0.00001 -0.00266 0.00225 -0.00041 3.13324 D77 -2.08601 -0.00025 -0.00734 -0.00184 -0.00919 -2.09520 D78 1.06902 0.00019 0.00349 0.00064 0.00413 1.07315 D79 -0.00816 -0.00017 -0.00808 -0.00120 -0.00928 -0.01744 D80 -3.13631 0.00027 0.00276 0.00128 0.00405 -3.13227 D81 2.06598 -0.00028 -0.00841 -0.00180 -0.01021 2.05577 D82 -1.06217 0.00015 0.00243 0.00068 0.00311 -1.05906 D83 0.02187 0.00016 0.00652 0.00192 0.00843 0.03031 D84 -3.13062 -0.00019 -0.00228 -0.00009 -0.00237 -3.13299 D85 -0.02702 -0.00008 -0.00205 -0.00184 -0.00389 -0.03091 D86 3.13795 -0.00010 -0.00228 -0.00286 -0.00514 3.13281 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.023990 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-1.933720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014476 -1.244604 0.998231 2 6 0 0.854702 -1.374977 -0.490176 3 6 0 -1.289443 -0.649989 0.746949 4 6 0 -0.102511 -0.866435 1.642912 5 1 0 1.982661 -1.458243 1.460000 6 1 0 -0.204066 -0.718429 2.721768 7 6 0 -0.269227 -2.391985 -0.744362 8 1 0 -0.460938 -2.469521 -1.844453 9 1 0 0.064015 -3.398647 -0.386139 10 6 0 -1.537777 -1.963172 -0.011937 11 1 0 -2.378426 -1.822156 -0.737371 12 1 0 -1.848904 -2.751693 0.719105 13 1 0 -2.197435 -0.330492 1.316073 14 1 0 1.804724 -1.683609 -0.992780 15 6 0 -0.922192 0.403460 -0.308405 16 1 0 -1.778314 0.537499 -1.020007 17 6 0 0.364798 -0.032014 -1.051589 18 1 0 0.185962 -0.128859 -2.154303 19 6 0 1.330463 1.105715 -0.813220 20 6 0 -0.567906 1.747836 0.284412 21 8 0 0.736134 2.119273 -0.055804 22 8 0 -1.190428 2.551869 0.958082 23 8 0 2.480479 1.310244 -1.164636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502624 0.000000 3 C 2.392646 2.579427 0.000000 4 C 1.343981 2.392684 1.502800 0.000000 5 H 1.093734 2.254420 3.445052 2.175232 0.000000 6 H 2.175381 3.445087 2.254471 1.093686 2.630809 7 C 2.449695 1.536923 2.509860 2.837987 3.286652 8 H 3.429012 2.182430 3.272992 3.854876 4.232407 9 H 2.731256 2.175144 3.266628 3.249135 3.294632 10 C 2.837389 2.509710 1.536889 2.449765 3.849030 11 H 3.854564 3.273254 2.182444 3.429131 4.896933 12 H 3.247795 3.266067 2.175070 2.730843 4.111305 13 H 3.354549 3.697164 1.118226 2.186953 4.331944 14 H 2.186629 1.118216 3.697147 3.354429 2.469531 15 C 2.859037 2.520561 1.535708 2.468227 3.877030 16 H 3.879285 3.297129 2.184320 3.445357 4.927307 17 C 2.468648 1.535819 2.520545 2.859191 3.310542 18 H 3.445257 2.183882 3.296310 3.878927 4.249538 19 C 2.984159 2.546475 3.518598 3.460545 3.488090 20 C 3.459504 3.517920 2.546394 2.982705 4.262199 21 O 3.536118 3.523140 3.523661 3.536017 4.080455 22 O 4.390492 4.658339 3.210339 3.652034 5.138230 23 O 3.654368 3.210678 4.659290 4.392276 3.847214 6 7 8 9 10 6 H 0.000000 7 C 3.849557 0.000000 8 H 4.897211 1.119359 0.000000 9 H 4.112727 1.119260 1.807078 0.000000 10 C 3.286535 1.526285 2.184968 2.183199 0.000000 11 H 4.232222 2.184829 2.306832 2.928175 1.119299 12 H 3.293981 2.183233 2.928805 2.302037 1.119369 13 H 2.469817 3.494729 4.192826 4.174358 2.205539 14 H 4.331821 2.205624 2.544843 2.517823 3.494642 15 C 3.310029 2.903607 3.290322 3.928698 2.463287 16 H 4.249294 3.306841 3.384871 4.391948 2.706920 17 C 3.877241 2.462892 2.692937 3.444926 2.903453 18 H 4.927046 2.704971 2.448098 3.719246 3.305407 19 C 4.263616 3.846771 4.129754 4.698464 4.276321 20 C 3.486481 4.276178 4.725421 5.228313 3.847084 21 O 4.080618 4.672934 5.068459 5.568511 4.673216 22 O 3.844262 5.309295 5.796612 6.228098 4.631110 23 O 5.140665 4.630767 4.837427 5.349674 5.309458 11 12 13 14 15 11 H 0.000000 12 H 1.807140 0.000000 13 H 2.544494 2.517947 0.000000 14 H 4.193229 4.173769 4.814458 0.000000 15 C 2.694067 3.445223 2.191771 3.501471 0.000000 16 H 2.451120 3.721327 2.527121 4.215711 1.121289 17 C 3.290687 3.928421 3.501422 2.191943 1.548646 18 H 3.383939 4.390491 4.214825 2.527206 2.217816 19 C 4.725890 5.228383 4.363788 2.835048 2.412976 20 C 4.131207 4.698476 2.835337 4.362959 1.511389 21 O 5.069505 5.568592 4.060693 4.059769 2.399555 22 O 4.839214 5.349623 3.074122 5.542209 2.508306 23 O 5.796848 6.228271 5.543357 3.073977 3.624025 16 17 18 19 20 16 H 0.000000 17 C 2.217718 0.000000 18 H 2.364115 1.121311 0.000000 19 C 3.167037 1.511210 2.152337 0.000000 20 C 2.152095 2.413028 3.168222 2.284934 0.000000 21 O 3.123163 2.399482 3.124177 1.397929 1.397939 22 O 2.883771 3.624080 4.332170 3.403493 1.219768 23 O 4.330747 2.508095 2.883620 1.219780 3.403510 21 22 23 21 O 0.000000 22 O 2.219628 0.000000 23 O 2.219634 4.418498 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 0.993632 0.670731 1.458178 2 6 0 1.073447 1.289727 0.091301 3 6 0 1.074232 -1.289699 0.088882 4 6 0 0.993586 -0.673249 1.457054 5 1 0 0.946867 1.313268 2.342041 6 1 0 0.947263 -1.317540 2.339603 7 6 0 2.353786 0.764235 -0.577072 8 1 0 2.416013 1.155286 -1.624055 9 1 0 3.241552 1.152117 -0.016570 10 6 0 2.354391 -0.762050 -0.578056 11 1 0 2.417701 -1.151545 -1.625489 12 1 0 3.242202 -1.149920 -0.017401 13 1 0 1.065396 -2.407262 0.126337 14 1 0 1.063845 2.407193 0.131108 15 6 0 -0.102716 -0.773918 -0.752049 16 1 0 -0.027433 -1.180949 -1.794137 17 6 0 -0.102927 0.774727 -0.751112 18 1 0 -0.026119 1.183165 -1.792562 19 6 0 -1.453969 1.142390 -0.182550 20 6 0 -1.453359 -1.142543 -0.182686 21 8 0 -2.204981 -0.000288 0.108091 22 8 0 -2.001132 -2.209475 0.039653 23 8 0 -2.002376 2.209022 0.039729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074346 0.8809056 0.6588979 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1041464071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwendotsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001384 -0.000028 0.000497 Ang= 0.17 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=2.61D-04 Max=1.34D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.48D-05 Max=1.21D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-06 Max=3.38D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-06 Max=1.10D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-07 Max=2.32D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.55D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.64D-09 Max=6.94D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.25D-09 Max=1.10D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -6.24D-05 DF= -6.58D-13 DXR= 6.24D-05 DFR= 3.89D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.16D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.12D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.93D-09 Max=5.00D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.00D-10 Max=2.59D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=5.96D-11 Max=6.02D-10 NDo= 1 Linear equations converged to 6.436D-11 6.436D-10 after 5 iterations. SCF Done: E(RAM1) = -0.160170533331 a.u. after 3 cycles Convg = 0.8033D-08 15 Fock formations. S**2 = 0.0000 -V/T = 0.9966 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 -0.000015930 0.000089289 0.000068135 2 6 0.000007715 -0.000045615 -0.000034157 3 6 0.000028179 0.000002339 0.000063390 4 6 -0.000050979 -0.000088065 -0.000081854 5 1 -0.000044043 -0.000005496 -0.000030697 6 1 0.000011081 0.000001380 -0.000031618 7 6 0.000046602 -0.000008988 -0.000044580 8 1 0.000030181 -0.000013228 0.000055397 9 1 0.000012974 0.000000742 -0.000011721 10 6 -0.000065951 -0.000007989 0.000036500 11 1 -0.000002982 0.000005632 0.000043799 12 1 -0.000001814 0.000051317 -0.000039439 13 1 0.000061026 -0.000035275 -0.000018387 14 1 -0.000056100 0.000009390 0.000019374 15 6 0.000073067 0.000124482 0.000039476 16 1 -0.000003140 -0.000026284 0.000014890 17 6 0.000020948 0.000003397 0.000054999 18 1 0.000004908 0.000037507 0.000012293 19 6 0.000032605 -0.000112229 -0.000110636 20 6 -0.000166003 -0.000101500 -0.000092160 21 8 0.000046891 0.000078186 0.000042196 22 8 -0.000022384 0.000027654 0.000048625 23 8 0.000053151 0.000013353 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166003 RMS 0.000052332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105419 RMS 0.000025476 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 7 8 9 10 11 12 DE= -1.91D-05 DEPred=-1.93D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.0091D+00 1.8270D-01 Trust test= 9.87D-01 RLast= 6.09D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00625 0.00654 0.00884 0.01181 Eigenvalues --- 0.01696 0.01885 0.02096 0.02842 0.03205 Eigenvalues --- 0.03437 0.03857 0.04466 0.04672 0.04721 Eigenvalues --- 0.04896 0.04965 0.05022 0.05127 0.05622 Eigenvalues --- 0.05711 0.06469 0.07534 0.07824 0.07993 Eigenvalues --- 0.08240 0.08337 0.08784 0.09452 0.10565 Eigenvalues --- 0.12307 0.15734 0.15992 0.16339 0.18665 Eigenvalues --- 0.20534 0.22401 0.24376 0.24976 0.25514 Eigenvalues --- 0.25899 0.26275 0.27604 0.28591 0.29510 Eigenvalues --- 0.30547 0.33266 0.35844 0.36615 0.37082 Eigenvalues --- 0.37149 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37332 0.37579 0.43120 0.47470 Eigenvalues --- 0.61592 0.80307 0.98563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.10666958D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94591 0.02701 0.01180 0.01528 Iteration 1 RMS(Cart)= 0.00041572 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83955 -0.00001 -0.00009 0.00008 -0.00002 2.83953 R2 2.53976 -0.00007 -0.00008 -0.00003 -0.00011 2.53964 R3 2.06686 -0.00005 0.00000 -0.00014 -0.00014 2.06672 R4 2.90436 -0.00003 -0.00006 0.00007 0.00000 2.90437 R5 2.11312 -0.00006 0.00000 -0.00017 -0.00017 2.11295 R6 2.90228 0.00000 -0.00004 0.00005 0.00001 2.90229 R7 2.83988 -0.00009 -0.00010 -0.00018 -0.00028 2.83960 R8 2.90430 -0.00004 -0.00009 -0.00002 -0.00011 2.90419 R9 2.11314 -0.00007 0.00000 -0.00020 -0.00020 2.11294 R10 2.90207 0.00003 -0.00004 0.00017 0.00013 2.90219 R11 2.06677 -0.00003 -0.00001 -0.00008 -0.00009 2.06668 R12 2.11528 -0.00006 0.00001 -0.00018 -0.00016 2.11512 R13 2.11510 0.00000 -0.00001 -0.00001 -0.00002 2.11507 R14 2.88426 0.00005 0.00000 0.00027 0.00027 2.88453 R15 2.11517 -0.00003 0.00000 -0.00009 -0.00009 2.11508 R16 2.11530 -0.00006 0.00002 -0.00020 -0.00019 2.11511 R17 2.11893 -0.00001 -0.00002 0.00000 -0.00002 2.11891 R18 2.92652 0.00003 -0.00002 0.00004 0.00001 2.92653 R19 2.85611 -0.00009 -0.00007 -0.00024 -0.00031 2.85581 R20 2.11897 -0.00002 0.00000 -0.00006 -0.00006 2.11891 R21 2.85577 -0.00002 -0.00005 0.00000 -0.00005 2.85573 R22 2.64170 0.00010 0.00001 0.00028 0.00029 2.64199 R23 2.30505 0.00005 -0.00003 0.00010 0.00007 2.30512 R24 2.64172 0.00011 0.00003 0.00025 0.00028 2.64200 R25 2.30503 0.00006 -0.00004 0.00011 0.00007 2.30510 A1 1.99455 0.00000 0.00002 -0.00007 -0.00004 1.99450 A2 2.08906 -0.00001 0.00000 -0.00005 -0.00005 2.08902 A3 2.19956 0.00001 -0.00002 0.00011 0.00009 2.19965 A4 1.87443 -0.00001 0.00001 0.00004 0.00004 1.87447 A5 1.95933 0.00002 -0.00002 0.00004 0.00002 1.95934 A6 1.89667 -0.00001 0.00000 -0.00024 -0.00024 1.89643 A7 1.94370 -0.00002 0.00000 -0.00008 -0.00008 1.94362 A8 1.85970 0.00004 0.00000 0.00025 0.00025 1.85994 A9 1.92629 -0.00001 0.00003 0.00000 0.00002 1.92631 A10 1.87438 -0.00001 -0.00005 -0.00011 -0.00016 1.87422 A11 1.95955 0.00000 -0.00001 -0.00014 -0.00015 1.95940 A12 1.89614 0.00000 0.00002 0.00034 0.00035 1.89649 A13 1.94361 -0.00002 0.00001 -0.00013 -0.00012 1.94349 A14 1.86025 0.00003 0.00003 -0.00012 -0.00008 1.86017 A15 1.92617 0.00000 0.00000 0.00017 0.00016 1.92634 A16 1.99430 0.00003 0.00000 0.00009 0.00009 1.99439 A17 2.19991 -0.00002 0.00000 -0.00010 -0.00010 2.19981 A18 2.08896 -0.00001 -0.00001 0.00002 0.00001 2.08897 A19 1.91094 -0.00001 -0.00005 -0.00003 -0.00008 1.91086 A20 1.90127 0.00000 0.00000 -0.00001 -0.00001 1.90126 A21 1.92040 -0.00001 -0.00001 0.00002 0.00001 1.92041 A22 1.87888 -0.00001 0.00002 -0.00017 -0.00015 1.87873 A23 1.92701 0.00002 0.00001 0.00012 0.00012 1.92713 A24 1.92470 0.00001 0.00002 0.00008 0.00010 1.92480 A25 1.92060 -0.00001 -0.00001 -0.00013 -0.00014 1.92046 A26 1.91106 -0.00001 0.00001 -0.00005 -0.00005 1.91101 A27 1.90110 -0.00001 -0.00004 -0.00009 -0.00012 1.90097 A28 1.92688 0.00003 0.00000 0.00033 0.00033 1.92721 A29 1.92463 0.00001 0.00001 0.00010 0.00011 1.92474 A30 1.87892 -0.00001 0.00003 -0.00016 -0.00013 1.87878 A31 1.91297 0.00000 0.00003 -0.00042 -0.00039 1.91258 A32 1.91307 -0.00001 0.00002 -0.00002 -0.00001 1.91306 A33 1.97869 0.00000 -0.00004 0.00030 0.00025 1.97895 A34 1.94290 0.00001 0.00000 -0.00002 -0.00002 1.94288 A35 1.89818 -0.00001 -0.00001 0.00007 0.00006 1.89824 A36 1.81682 0.00003 0.00001 0.00013 0.00013 1.81695 A37 1.91299 -0.00001 -0.00003 -0.00002 -0.00005 1.91293 A38 1.91223 0.00001 0.00002 0.00018 0.00019 1.91242 A39 1.97886 0.00000 -0.00002 0.00015 0.00013 1.97899 A40 1.94301 0.00000 0.00002 -0.00012 -0.00010 1.94291 A41 1.81691 0.00003 0.00001 0.00007 0.00008 1.81700 A42 1.89869 -0.00002 0.00000 -0.00027 -0.00027 1.89842 A43 1.93869 -0.00004 0.00000 -0.00018 -0.00018 1.93851 A44 2.32300 0.00003 -0.00003 0.00013 0.00011 2.32310 A45 2.02123 0.00001 0.00002 0.00004 0.00007 2.02130 A46 1.93858 -0.00001 0.00000 -0.00009 -0.00008 1.93850 A47 2.32310 0.00001 -0.00004 0.00006 0.00001 2.32311 A48 2.02122 0.00001 0.00004 0.00005 0.00008 2.02131 A49 1.91326 0.00000 -0.00002 0.00006 0.00004 1.91330 D1 -1.00654 0.00000 0.00003 0.00061 0.00063 -1.00591 D2 3.13448 0.00002 0.00004 0.00065 0.00069 3.13517 D3 0.99883 0.00003 0.00002 0.00080 0.00082 0.99965 D4 2.13005 -0.00002 -0.00002 -0.00037 -0.00038 2.12967 D5 -0.01211 0.00000 0.00000 -0.00032 -0.00032 -0.01244 D6 -2.14777 0.00001 -0.00002 -0.00018 -0.00020 -2.14796 D7 0.00062 -0.00002 -0.00002 -0.00097 -0.00099 -0.00036 D8 3.13569 -0.00001 -0.00001 -0.00012 -0.00013 3.13556 D9 -3.13560 0.00000 0.00003 0.00008 0.00011 -3.13549 D10 -0.00053 0.00001 0.00004 0.00093 0.00097 0.00043 D11 3.08147 0.00001 -0.00014 0.00030 0.00016 3.08163 D12 -1.15126 -0.00001 -0.00014 0.00007 -0.00007 -1.15134 D13 0.96059 0.00000 -0.00011 0.00017 0.00006 0.96064 D14 -1.04992 0.00001 -0.00016 0.00033 0.00016 -1.04976 D15 1.00053 -0.00001 -0.00016 0.00009 -0.00007 1.00046 D16 3.11238 0.00000 -0.00014 0.00020 0.00006 3.11244 D17 1.05161 0.00001 -0.00014 0.00044 0.00030 1.05191 D18 3.10206 -0.00001 -0.00014 0.00020 0.00007 3.10212 D19 -1.06928 0.00000 -0.00011 0.00030 0.00019 -1.06908 D20 -0.95043 0.00000 -0.00002 -0.00044 -0.00046 -0.95089 D21 -3.08726 0.00001 -0.00004 -0.00039 -0.00043 -3.08769 D22 1.07126 0.00003 -0.00004 -0.00027 -0.00031 1.07095 D23 1.06451 0.00000 -0.00002 -0.00039 -0.00040 1.06411 D24 -1.07232 0.00000 -0.00003 -0.00034 -0.00037 -1.07270 D25 3.08620 0.00003 -0.00004 -0.00022 -0.00026 3.08594 D26 -3.10598 0.00000 -0.00001 -0.00033 -0.00034 -3.10632 D27 1.04037 0.00000 -0.00002 -0.00028 -0.00031 1.04006 D28 -1.08430 0.00002 -0.00003 -0.00016 -0.00019 -1.08449 D29 1.00573 0.00003 0.00006 0.00079 0.00085 1.00658 D30 -2.12979 0.00002 0.00005 0.00000 0.00005 -2.12974 D31 -3.13529 0.00000 0.00003 0.00046 0.00050 -3.13479 D32 0.01238 -0.00001 0.00002 -0.00033 -0.00030 0.01208 D33 -1.00000 0.00000 0.00004 0.00082 0.00085 -0.99914 D34 2.14767 -0.00001 0.00003 0.00003 0.00005 2.14773 D35 -0.96121 0.00000 -0.00012 0.00007 -0.00005 -0.96126 D36 -3.08214 -0.00002 -0.00012 -0.00022 -0.00034 -3.08248 D37 1.15059 0.00000 -0.00013 0.00005 -0.00008 1.15050 D38 -3.11320 0.00002 -0.00008 0.00041 0.00032 -3.11288 D39 1.04906 -0.00001 -0.00008 0.00011 0.00003 1.04909 D40 -1.00141 0.00002 -0.00010 0.00039 0.00029 -1.00112 D41 1.06829 0.00001 -0.00011 0.00035 0.00024 1.06854 D42 -1.05264 -0.00001 -0.00011 0.00006 -0.00005 -1.05269 D43 -3.10310 0.00001 -0.00013 0.00033 0.00021 -3.10289 D44 3.08882 -0.00001 -0.00003 -0.00081 -0.00083 3.08799 D45 0.95160 0.00000 -0.00005 -0.00049 -0.00055 0.95105 D46 -1.06993 -0.00003 -0.00005 -0.00082 -0.00087 -1.07080 D47 1.07392 -0.00001 0.00001 -0.00079 -0.00077 1.07314 D48 -1.06331 -0.00001 -0.00002 -0.00047 -0.00049 -1.06380 D49 -3.08484 -0.00003 -0.00001 -0.00079 -0.00081 -3.08564 D50 -1.03895 0.00000 -0.00002 -0.00065 -0.00068 -1.03963 D51 3.10701 0.00000 -0.00005 -0.00034 -0.00039 3.10662 D52 1.08548 -0.00002 -0.00005 -0.00066 -0.00071 1.08477 D53 0.00054 -0.00001 0.00014 -0.00036 -0.00022 0.00032 D54 2.11201 -0.00001 0.00015 -0.00030 -0.00015 2.11185 D55 -2.09708 0.00000 0.00019 -0.00023 -0.00005 -2.09712 D56 -2.11073 -0.00001 0.00020 -0.00041 -0.00021 -2.11093 D57 0.00074 0.00000 0.00020 -0.00034 -0.00014 0.00060 D58 2.07484 0.00000 0.00024 -0.00027 -0.00003 2.07481 D59 2.09828 -0.00001 0.00016 -0.00032 -0.00016 2.09812 D60 -2.07344 -0.00001 0.00016 -0.00025 -0.00009 -2.07353 D61 0.00066 0.00000 0.00020 -0.00018 0.00002 0.00068 D62 -0.00066 0.00000 0.00005 0.00045 0.00050 -0.00016 D63 2.11774 0.00001 0.00006 0.00058 0.00064 2.11838 D64 -2.12279 0.00000 0.00008 0.00024 0.00032 -2.12247 D65 -2.11997 0.00001 0.00000 0.00101 0.00101 -2.11896 D66 -0.00157 0.00002 0.00001 0.00114 0.00115 -0.00042 D67 2.04109 0.00001 0.00003 0.00080 0.00083 2.04192 D68 2.12127 0.00001 0.00001 0.00086 0.00087 2.12214 D69 -2.04352 0.00002 0.00003 0.00099 0.00102 -2.04250 D70 -0.00086 0.00000 0.00004 0.00065 0.00070 -0.00017 D71 2.09666 -0.00001 -0.00007 -0.00033 -0.00040 2.09625 D72 -1.07222 0.00001 -0.00013 0.00038 0.00025 -1.07197 D73 -2.05385 -0.00002 -0.00007 -0.00062 -0.00069 -2.05454 D74 1.06046 0.00000 -0.00013 0.00009 -0.00004 1.06042 D75 0.01894 -0.00001 -0.00008 -0.00054 -0.00062 0.01832 D76 3.13324 0.00001 -0.00013 0.00017 0.00004 3.13328 D77 -2.09520 0.00000 0.00004 -0.00069 -0.00065 -2.09586 D78 1.07315 -0.00001 0.00001 -0.00064 -0.00063 1.07252 D79 -0.01744 0.00000 0.00000 -0.00060 -0.00060 -0.01803 D80 -3.13227 -0.00001 -0.00003 -0.00054 -0.00057 -3.13284 D81 2.05577 0.00000 0.00003 -0.00082 -0.00079 2.05498 D82 -1.05906 0.00000 0.00000 -0.00077 -0.00077 -1.05983 D83 0.03031 0.00000 -0.00005 0.00028 0.00023 0.03053 D84 -3.13299 0.00000 -0.00003 0.00024 0.00021 -3.13278 D85 -0.03091 0.00001 0.00008 0.00018 0.00026 -0.03065 D86 3.13281 -0.00001 0.00013 -0.00040 -0.00027 3.13254 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-3.115897D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,4) 1.344 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0937 -DE/DX = -0.0001 ! ! R4 R(2,7) 1.5369 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1182 -DE/DX = -0.0001 ! ! R6 R(2,17) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5028 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1182 -DE/DX = -0.0001 ! ! R10 R(3,15) 1.5357 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1194 -DE/DX = -0.0001 ! ! R13 R(7,9) 1.1193 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5263 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1193 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1194 -DE/DX = -0.0001 ! ! R17 R(15,16) 1.1213 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5486 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5114 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(17,19) 1.5112 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3979 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.2198 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.3979 -DE/DX = 0.0001 ! ! R25 R(20,22) 1.2198 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.2792 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6946 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0255 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.3971 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.2611 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.6712 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.3656 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.5527 -DE/DX = 0.0 ! ! A9 A(14,2,17) 110.3681 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.3943 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.2742 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.6408 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.3606 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.5847 -DE/DX = 0.0 ! ! A15 A(13,3,15) 110.3617 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2652 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0454 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6884 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4888 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9345 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.0306 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6521 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.4095 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.2771 -DE/DX = 0.0 ! ! A25 A(3,10,7) 110.0423 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.4956 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.9249 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.4021 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.2733 -DE/DX = 0.0 ! ! A30 A(11,10,12) 107.654 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.6051 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.611 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.3707 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.3199 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.7578 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.0961 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6062 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.5626 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.3802 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.3263 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.1015 -DE/DX = 0.0 ! ! A42 A(18,17,19) 108.7872 -DE/DX = 0.0 ! ! A43 A(17,19,21) 111.0785 -DE/DX = 0.0 ! ! A44 A(17,19,23) 133.098 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.8079 -DE/DX = 0.0 ! ! A46 A(15,20,21) 111.0725 -DE/DX = 0.0 ! ! A47 A(15,20,22) 133.1038 -DE/DX = 0.0 ! ! A48 A(21,20,22) 115.8075 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6216 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.6705 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.5925 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.2285 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.0431 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.694 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -123.058 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0358 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.6617 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.6565 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0306 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.5553 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -65.9626 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 55.0377 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -60.156 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.3261 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.3264 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.2526 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.7347 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.265 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.4555 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -176.8869 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 61.3787 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.9918 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.4395 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 176.826 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.9598 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.6088 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -62.1256 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6239 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.0279 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.6389 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.7093 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.2956 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 123.0526 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -55.0732 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.5935 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 65.9237 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.3731 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 60.1065 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.3763 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.2088 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.3116 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.7944 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 176.9765 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.5224 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -61.3024 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.5308 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.9232 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -176.7481 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.5274 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.0185 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 62.1937 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0309 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 121.0091 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.1537 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.9358 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0424 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.8796 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.2225 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.7994 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0378 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0376 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.3376 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -121.6268 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4653 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0901 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 116.9456 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 121.5398 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0851 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0494 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 120.1297 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) -61.4338 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -117.6767 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 60.7598 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 1.085 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 179.5215 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) -120.0464 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 61.487 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) -0.999 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -179.4656 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) 117.7869 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -60.6798 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) 1.7365 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.5071 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) -1.7712 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 179.4968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014476 -1.244604 0.998231 2 6 0 0.854702 -1.374977 -0.490176 3 6 0 -1.289443 -0.649989 0.746949 4 6 0 -0.102511 -0.866435 1.642912 5 1 0 1.982661 -1.458243 1.460000 6 1 0 -0.204066 -0.718429 2.721768 7 6 0 -0.269227 -2.391985 -0.744362 8 1 0 -0.460938 -2.469521 -1.844453 9 1 0 0.064015 -3.398647 -0.386139 10 6 0 -1.537777 -1.963172 -0.011937 11 1 0 -2.378426 -1.822156 -0.737371 12 1 0 -1.848904 -2.751693 0.719105 13 1 0 -2.197435 -0.330492 1.316073 14 1 0 1.804724 -1.683609 -0.992780 15 6 0 -0.922192 0.403460 -0.308405 16 1 0 -1.778314 0.537499 -1.020007 17 6 0 0.364798 -0.032014 -1.051589 18 1 0 0.185962 -0.128859 -2.154303 19 6 0 1.330463 1.105715 -0.813220 20 6 0 -0.567906 1.747836 0.284412 21 8 0 0.736134 2.119273 -0.055804 22 8 0 -1.190428 2.551869 0.958082 23 8 0 2.480479 1.310244 -1.164636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502624 0.000000 3 C 2.392646 2.579427 0.000000 4 C 1.343981 2.392684 1.502800 0.000000 5 H 1.093734 2.254420 3.445052 2.175232 0.000000 6 H 2.175381 3.445087 2.254471 1.093686 2.630809 7 C 2.449695 1.536923 2.509860 2.837987 3.286652 8 H 3.429012 2.182430 3.272992 3.854876 4.232407 9 H 2.731256 2.175144 3.266628 3.249135 3.294632 10 C 2.837389 2.509710 1.536889 2.449765 3.849030 11 H 3.854564 3.273254 2.182444 3.429131 4.896933 12 H 3.247795 3.266067 2.175070 2.730843 4.111305 13 H 3.354549 3.697164 1.118226 2.186953 4.331944 14 H 2.186629 1.118216 3.697147 3.354429 2.469531 15 C 2.859037 2.520561 1.535708 2.468227 3.877030 16 H 3.879285 3.297129 2.184320 3.445357 4.927307 17 C 2.468648 1.535819 2.520545 2.859191 3.310542 18 H 3.445257 2.183882 3.296310 3.878927 4.249538 19 C 2.984159 2.546475 3.518598 3.460545 3.488090 20 C 3.459504 3.517920 2.546394 2.982705 4.262199 21 O 3.536118 3.523140 3.523661 3.536017 4.080455 22 O 4.390492 4.658339 3.210339 3.652034 5.138230 23 O 3.654368 3.210678 4.659290 4.392276 3.847214 6 7 8 9 10 6 H 0.000000 7 C 3.849557 0.000000 8 H 4.897211 1.119359 0.000000 9 H 4.112727 1.119260 1.807078 0.000000 10 C 3.286535 1.526285 2.184968 2.183199 0.000000 11 H 4.232222 2.184829 2.306832 2.928175 1.119299 12 H 3.293981 2.183233 2.928805 2.302037 1.119369 13 H 2.469817 3.494729 4.192826 4.174358 2.205539 14 H 4.331821 2.205624 2.544843 2.517823 3.494642 15 C 3.310029 2.903607 3.290322 3.928698 2.463287 16 H 4.249294 3.306841 3.384871 4.391948 2.706920 17 C 3.877241 2.462892 2.692937 3.444926 2.903453 18 H 4.927046 2.704971 2.448098 3.719246 3.305407 19 C 4.263616 3.846771 4.129754 4.698464 4.276321 20 C 3.486481 4.276178 4.725421 5.228313 3.847084 21 O 4.080618 4.672934 5.068459 5.568511 4.673216 22 O 3.844262 5.309295 5.796612 6.228098 4.631110 23 O 5.140665 4.630767 4.837427 5.349674 5.309458 11 12 13 14 15 11 H 0.000000 12 H 1.807140 0.000000 13 H 2.544494 2.517947 0.000000 14 H 4.193229 4.173769 4.814458 0.000000 15 C 2.694067 3.445223 2.191771 3.501471 0.000000 16 H 2.451120 3.721327 2.527121 4.215711 1.121289 17 C 3.290687 3.928421 3.501422 2.191943 1.548646 18 H 3.383939 4.390491 4.214825 2.527206 2.217816 19 C 4.725890 5.228383 4.363788 2.835048 2.412976 20 C 4.131207 4.698476 2.835337 4.362959 1.511389 21 O 5.069505 5.568592 4.060693 4.059769 2.399555 22 O 4.839214 5.349623 3.074122 5.542209 2.508306 23 O 5.796848 6.228271 5.543357 3.073977 3.624025 16 17 18 19 20 16 H 0.000000 17 C 2.217718 0.000000 18 H 2.364115 1.121311 0.000000 19 C 3.167037 1.511210 2.152337 0.000000 20 C 2.152095 2.413028 3.168222 2.284934 0.000000 21 O 3.123163 2.399482 3.124177 1.397929 1.397939 22 O 2.883771 3.624080 4.332170 3.403493 1.219768 23 O 4.330747 2.508095 2.883620 1.219780 3.403510 21 22 23 21 O 0.000000 22 O 2.219628 0.000000 23 O 2.219634 4.418498 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 0.993632 0.670731 1.458178 2 6 0 1.073447 1.289727 0.091301 3 6 0 1.074232 -1.289699 0.088882 4 6 0 0.993586 -0.673249 1.457054 5 1 0 0.946867 1.313268 2.342041 6 1 0 0.947263 -1.317540 2.339603 7 6 0 2.353786 0.764235 -0.577072 8 1 0 2.416013 1.155286 -1.624055 9 1 0 3.241552 1.152117 -0.016570 10 6 0 2.354391 -0.762050 -0.578056 11 1 0 2.417701 -1.151545 -1.625489 12 1 0 3.242202 -1.149920 -0.017401 13 1 0 1.065396 -2.407262 0.126337 14 1 0 1.063845 2.407193 0.131108 15 6 0 -0.102716 -0.773918 -0.752049 16 1 0 -0.027433 -1.180949 -1.794137 17 6 0 -0.102927 0.774727 -0.751112 18 1 0 -0.026119 1.183165 -1.792562 19 6 0 -1.453969 1.142390 -0.182550 20 6 0 -1.453359 -1.142543 -0.182686 21 8 0 -2.204981 -0.000288 0.108091 22 8 0 -2.001132 -2.209475 0.039653 23 8 0 -2.002376 2.209022 0.039729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074346 0.8809056 0.6588979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59079 -1.48410 -1.45153 -1.37196 -1.21481 Alpha occ. eigenvalues -- -1.21122 -1.18014 -0.97676 -0.89918 -0.86083 Alpha occ. eigenvalues -- -0.84859 -0.79906 -0.69271 -0.68466 -0.66531 Alpha occ. eigenvalues -- -0.64925 -0.62799 -0.60257 -0.58588 -0.56477 Alpha occ. eigenvalues -- -0.55561 -0.54856 -0.53322 -0.51256 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46135 -0.45792 -0.44361 Alpha occ. eigenvalues -- -0.42680 -0.42466 -0.42097 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01956 0.03644 0.05672 0.07828 Alpha virt. eigenvalues -- 0.09019 0.09332 0.09997 0.11506 0.11967 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16055 0.16386 0.16517 0.18179 0.18996 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067357 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167262 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849080 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849048 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156003 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913116 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902574 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155997 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902572 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.876649 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876647 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137555 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859780 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137647 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859747 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692937 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692977 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.245371 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254981 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254997 Mulliken charges: 1 1 C -0.167238 2 C -0.067357 3 C -0.067362 4 C -0.167262 5 H 0.150920 6 H 0.150952 7 C -0.156003 8 H 0.086884 9 H 0.097426 10 C -0.155997 11 H 0.086897 12 H 0.097428 13 H 0.123351 14 H 0.123353 15 C -0.137555 16 H 0.140220 17 C -0.137647 18 H 0.140253 19 C 0.307063 20 C 0.307023 21 O -0.245371 22 O -0.254981 23 O -0.254997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016318 2 C 0.055996 3 C 0.055989 4 C -0.016310 7 C 0.028307 10 C 0.028329 15 C 0.002665 17 C 0.002606 19 C 0.307063 20 C 0.307023 21 O -0.245371 22 O -0.254981 23 O -0.254997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2967 Y= 0.0012 Z= -1.7622 Tot= 5.5822 N-N= 4.731041464071D+02 E-N=-8.478931070196D+02 KE=-4.736019042606D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RAM1|ZDO|C10H10O3|PW1413|08-Feb-20 16|0||# opt am1 scf=qc geom=connectivity integral=grid=ultrafine||psrw endotsopt1||0,1|C,1.0144758056,-1.2446038729,0.9982312975|C,0.85470205 27,-1.374976593,-0.4901757755|C,-1.2894434747,-0.649988889,0.746948526 7|C,-0.1025111021,-0.8664347141,1.6429118648|H,1.9826605732,-1.4582428 083,1.4599998122|H,-0.2040657224,-0.7184294363,2.7217680682|C,-0.26922 68507,-2.3919845565,-0.7443619789|H,-0.4609382275,-2.4695205236,-1.844 4531118|H,0.0640153605,-3.3986471502,-0.3861392452|C,-1.5377772803,-1. 9631716914,-0.0119372051|H,-2.378426368,-1.8221560278,-0.7373709534|H, -1.8489041532,-2.7516925904,0.7191049125|H,-2.1974352113,-0.3304920418 ,1.3160730563|H,1.8047236544,-1.6836093834,-0.9927803181|C,-0.92219164 85,0.4034601439,-0.3084050806|H,-1.7783140424,0.5374985692,-1.02000746 8|C,0.3647980628,-0.0320137858,-1.0515894756|H,0.1859622291,-0.1288587 715,-2.1543028701|C,1.3304626943,1.1057147775,-0.8132203716|C,-0.56790 63151,1.7478361869,0.2844119359|O,0.73613389,2.119273177,-0.0558042426 |O,-1.190428184,2.5518689058,0.9580822503|O,2.4804788475,1.3102437659, -1.1646361279||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601705|RMSD=0 .000e+000|RMSF=5.233e-005|Dipole=-0.9304945,-1.9306433,-0.4796414|PG=C 01 [X(C10H10O3)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:47:36 2016.