Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11944. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02218 0.71859 -0.69793 C 1.1266 1.36291 0.11636 C 1.13357 -1.36285 0.10945 C 2.02537 -0.7099 -0.70173 H 2.59308 1.24837 -1.4539 H 0.95277 2.43584 0.02764 H 0.96353 -2.43572 0.01392 H 2.59853 -1.23295 -1.46073 C 0.69601 -0.77472 1.42527 H 1.392 -1.14686 2.20681 H -0.30337 -1.16656 1.70279 C 0.69387 0.76564 1.42987 H 1.39105 1.13502 2.21167 H -0.30575 1.15304 1.71249 C -0.64111 -0.68702 -1.00388 H -0.31238 -1.43154 -1.70117 C -0.64161 0.69284 -0.99912 H -0.317 1.4415 -1.69417 O -1.70031 1.1644 -0.19156 O -1.69824 -1.16541 -0.19888 C -2.3796 -0.00274 0.34622 H -2.26294 -0.00613 1.4373 H -3.41273 -0.00251 -0.02616 Add virtual bond connecting atoms C15 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.15D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H22 and H11 Dist= 4.33D+00. The following ModRedundant input section has been read: B 3 15 F B 2 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 estimate D2E/DX2 ! ! R2 R(1,4) 1.4285 estimate D2E/DX2 ! ! R3 R(1,5) 1.0854 estimate D2E/DX2 ! ! R4 R(2,6) 1.0905 estimate D2E/DX2 ! ! R5 R(2,12) 1.5064 estimate D2E/DX2 ! ! R6 R(2,17) 2.1954 Frozen ! ! R7 R(2,18) 2.3169 estimate D2E/DX2 ! ! R8 R(3,4) 1.371 estimate D2E/DX2 ! ! R9 R(3,7) 1.0905 estimate D2E/DX2 ! ! R10 R(3,9) 1.5062 estimate D2E/DX2 ! ! R11 R(3,15) 2.2013 Frozen ! ! R12 R(3,16) 2.3182 estimate D2E/DX2 ! ! R13 R(4,8) 1.0854 estimate D2E/DX2 ! ! R14 R(9,10) 1.1107 estimate D2E/DX2 ! ! R15 R(9,11) 1.1087 estimate D2E/DX2 ! ! R16 R(9,12) 1.5404 estimate D2E/DX2 ! ! R17 R(11,22) 2.2928 estimate D2E/DX2 ! ! R18 R(12,13) 1.1107 estimate D2E/DX2 ! ! R19 R(12,14) 1.1087 estimate D2E/DX2 ! ! R20 R(15,16) 1.0717 estimate D2E/DX2 ! ! R21 R(15,17) 1.3799 estimate D2E/DX2 ! ! R22 R(15,20) 1.4122 estimate D2E/DX2 ! ! R23 R(17,18) 1.0719 estimate D2E/DX2 ! ! R24 R(17,19) 1.4126 estimate D2E/DX2 ! ! R25 R(19,21) 1.4536 estimate D2E/DX2 ! ! R26 R(20,21) 1.4537 estimate D2E/DX2 ! ! R27 R(21,22) 1.0973 estimate D2E/DX2 ! ! R28 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.2234 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.856 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0173 estimate D2E/DX2 ! ! A4 A(1,2,6) 121.2041 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.2724 estimate D2E/DX2 ! ! A6 A(1,2,17) 94.64 estimate D2E/DX2 ! ! A7 A(1,2,18) 87.6406 estimate D2E/DX2 ! ! A8 A(6,2,12) 114.5338 estimate D2E/DX2 ! ! A9 A(6,2,17) 97.5026 estimate D2E/DX2 ! ! A10 A(6,2,18) 78.6817 estimate D2E/DX2 ! ! A11 A(12,2,17) 95.2015 estimate D2E/DX2 ! ! A12 A(12,2,18) 121.0534 estimate D2E/DX2 ! ! A13 A(4,3,7) 121.2096 estimate D2E/DX2 ! ! A14 A(4,3,9) 121.3236 estimate D2E/DX2 ! ! A15 A(4,3,15) 94.5279 estimate D2E/DX2 ! ! A16 A(4,3,16) 87.5763 estimate D2E/DX2 ! ! A17 A(7,3,9) 114.5448 estimate D2E/DX2 ! ! A18 A(7,3,15) 97.5872 estimate D2E/DX2 ! ! A19 A(7,3,16) 78.764 estimate D2E/DX2 ! ! A20 A(9,3,15) 95.0338 estimate D2E/DX2 ! ! A21 A(9,3,16) 120.8433 estimate D2E/DX2 ! ! A22 A(1,4,3) 118.2442 estimate D2E/DX2 ! ! A23 A(1,4,8) 119.0069 estimate D2E/DX2 ! ! A24 A(3,4,8) 121.8504 estimate D2E/DX2 ! ! A25 A(3,9,10) 107.5676 estimate D2E/DX2 ! ! A26 A(3,9,11) 110.0298 estimate D2E/DX2 ! ! A27 A(3,9,12) 113.1711 estimate D2E/DX2 ! ! A28 A(10,9,11) 105.68 estimate D2E/DX2 ! ! A29 A(10,9,12) 109.5006 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.5736 estimate D2E/DX2 ! ! A31 A(9,11,22) 124.2288 estimate D2E/DX2 ! ! A32 A(2,12,9) 113.171 estimate D2E/DX2 ! ! A33 A(2,12,13) 107.5519 estimate D2E/DX2 ! ! A34 A(2,12,14) 110.0433 estimate D2E/DX2 ! ! A35 A(9,12,13) 109.4989 estimate D2E/DX2 ! ! A36 A(9,12,14) 110.5751 estimate D2E/DX2 ! ! A37 A(13,12,14) 105.6819 estimate D2E/DX2 ! ! A38 A(3,15,17) 107.7919 estimate D2E/DX2 ! ! A39 A(3,15,20) 102.1921 estimate D2E/DX2 ! ! A40 A(16,15,17) 134.1905 estimate D2E/DX2 ! ! A41 A(16,15,20) 111.4166 estimate D2E/DX2 ! ! A42 A(17,15,20) 109.664 estimate D2E/DX2 ! ! A43 A(2,17,15) 107.8585 estimate D2E/DX2 ! ! A44 A(2,17,19) 102.1974 estimate D2E/DX2 ! ! A45 A(15,17,18) 134.1142 estimate D2E/DX2 ! ! A46 A(15,17,19) 109.6379 estimate D2E/DX2 ! ! A47 A(18,17,19) 111.3779 estimate D2E/DX2 ! ! A48 A(17,19,21) 107.0804 estimate D2E/DX2 ! ! A49 A(15,20,21) 107.0779 estimate D2E/DX2 ! ! A50 A(19,21,20) 106.5249 estimate D2E/DX2 ! ! A51 A(19,21,22) 108.7036 estimate D2E/DX2 ! ! A52 A(19,21,23) 108.3021 estimate D2E/DX2 ! ! A53 A(20,21,22) 108.6959 estimate D2E/DX2 ! ! A54 A(20,21,23) 108.2984 estimate D2E/DX2 ! ! A55 A(22,21,23) 115.9238 estimate D2E/DX2 ! ! A56 A(11,22,21) 101.9799 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -168.6817 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 31.9489 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -67.0091 estimate D2E/DX2 ! ! D4 D(4,1,2,18) -93.4321 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.3282 estimate D2E/DX2 ! ! D6 D(5,1,2,12) -159.0412 estimate D2E/DX2 ! ! D7 D(5,1,2,17) 102.0008 estimate D2E/DX2 ! ! D8 D(5,1,2,18) 75.5778 estimate D2E/DX2 ! ! D9 D(2,1,4,3) -0.0406 estimate D2E/DX2 ! ! D10 D(2,1,4,8) 169.3165 estimate D2E/DX2 ! ! D11 D(5,1,4,3) -169.3697 estimate D2E/DX2 ! ! D12 D(5,1,4,8) -0.0126 estimate D2E/DX2 ! ! D13 D(1,2,12,9) -30.5316 estimate D2E/DX2 ! ! D14 D(1,2,12,13) 90.5447 estimate D2E/DX2 ! ! D15 D(1,2,12,14) -154.7995 estimate D2E/DX2 ! ! D16 D(6,2,12,9) 168.8147 estimate D2E/DX2 ! ! D17 D(6,2,12,13) -70.109 estimate D2E/DX2 ! ! D18 D(6,2,12,14) 44.5468 estimate D2E/DX2 ! ! D19 D(17,2,12,9) 68.1143 estimate D2E/DX2 ! ! D20 D(17,2,12,13) -170.8094 estimate D2E/DX2 ! ! D21 D(17,2,12,14) -56.1537 estimate D2E/DX2 ! ! D22 D(18,2,12,9) 77.4963 estimate D2E/DX2 ! ! D23 D(18,2,12,13) -161.4274 estimate D2E/DX2 ! ! D24 D(18,2,12,14) -46.7717 estimate D2E/DX2 ! ! D25 D(1,2,17,15) 58.4093 estimate D2E/DX2 ! ! D26 D(1,2,17,19) 173.9332 estimate D2E/DX2 ! ! D27 D(6,2,17,15) -179.2489 estimate D2E/DX2 ! ! D28 D(6,2,17,19) -63.725 estimate D2E/DX2 ! ! D29 D(12,2,17,15) -63.6202 estimate D2E/DX2 ! ! D30 D(12,2,17,19) 51.9037 estimate D2E/DX2 ! ! D31 D(7,3,4,1) 168.5834 estimate D2E/DX2 ! ! D32 D(7,3,4,8) -0.4549 estimate D2E/DX2 ! ! D33 D(9,3,4,1) -31.8179 estimate D2E/DX2 ! ! D34 D(9,3,4,8) 159.1437 estimate D2E/DX2 ! ! D35 D(15,3,4,1) 66.8804 estimate D2E/DX2 ! ! D36 D(15,3,4,8) -102.158 estimate D2E/DX2 ! ! D37 D(16,3,4,1) 93.2781 estimate D2E/DX2 ! ! D38 D(16,3,4,8) -75.7602 estimate D2E/DX2 ! ! D39 D(4,3,9,10) -90.8012 estimate D2E/DX2 ! ! D40 D(4,3,9,11) 154.5437 estimate D2E/DX2 ! ! D41 D(4,3,9,12) 30.2881 estimate D2E/DX2 ! ! D42 D(7,3,9,10) 70.0658 estimate D2E/DX2 ! ! D43 D(7,3,9,11) -44.5893 estimate D2E/DX2 ! ! D44 D(7,3,9,12) -168.8449 estimate D2E/DX2 ! ! D45 D(15,3,9,10) 170.7817 estimate D2E/DX2 ! ! D46 D(15,3,9,11) 56.1266 estimate D2E/DX2 ! ! D47 D(15,3,9,12) -68.129 estimate D2E/DX2 ! ! D48 D(16,3,9,10) 161.3956 estimate D2E/DX2 ! ! D49 D(16,3,9,11) 46.7405 estimate D2E/DX2 ! ! D50 D(16,3,9,12) -77.5151 estimate D2E/DX2 ! ! D51 D(4,3,15,17) -58.3484 estimate D2E/DX2 ! ! D52 D(4,3,15,20) -173.8729 estimate D2E/DX2 ! ! D53 D(7,3,15,17) 179.3123 estimate D2E/DX2 ! ! D54 D(7,3,15,20) 63.7878 estimate D2E/DX2 ! ! D55 D(9,3,15,17) 63.6904 estimate D2E/DX2 ! ! D56 D(9,3,15,20) -51.834 estimate D2E/DX2 ! ! D57 D(3,9,11,22) -101.2905 estimate D2E/DX2 ! ! D58 D(10,9,11,22) 142.8595 estimate D2E/DX2 ! ! D59 D(12,9,11,22) 24.4544 estimate D2E/DX2 ! ! D60 D(3,9,12,2) 0.141 estimate D2E/DX2 ! ! D61 D(3,9,12,13) -119.8287 estimate D2E/DX2 ! ! D62 D(3,9,12,14) 124.1185 estimate D2E/DX2 ! ! D63 D(10,9,12,2) 120.1319 estimate D2E/DX2 ! ! D64 D(10,9,12,13) 0.1622 estimate D2E/DX2 ! ! D65 D(10,9,12,14) -115.8907 estimate D2E/DX2 ! ! D66 D(11,9,12,2) -123.8175 estimate D2E/DX2 ! ! D67 D(11,9,12,13) 116.2128 estimate D2E/DX2 ! ! D68 D(11,9,12,14) 0.16 estimate D2E/DX2 ! ! D69 D(9,11,22,21) 70.4305 estimate D2E/DX2 ! ! D70 D(3,15,17,2) -0.0293 estimate D2E/DX2 ! ! D71 D(3,15,17,18) 97.1876 estimate D2E/DX2 ! ! D72 D(3,15,17,19) -110.5564 estimate D2E/DX2 ! ! D73 D(16,15,17,2) -96.8844 estimate D2E/DX2 ! ! D74 D(16,15,17,18) 0.3325 estimate D2E/DX2 ! ! D75 D(16,15,17,19) 152.5884 estimate D2E/DX2 ! ! D76 D(20,15,17,2) 110.4708 estimate D2E/DX2 ! ! D77 D(20,15,17,18) -152.3123 estimate D2E/DX2 ! ! D78 D(20,15,17,19) -0.0564 estimate D2E/DX2 ! ! D79 D(3,15,20,21) 113.4458 estimate D2E/DX2 ! ! D80 D(16,15,20,21) -159.9805 estimate D2E/DX2 ! ! D81 D(17,15,20,21) -0.7075 estimate D2E/DX2 ! ! D82 D(2,17,19,21) -113.4242 estimate D2E/DX2 ! ! D83 D(15,17,19,21) 0.7969 estimate D2E/DX2 ! ! D84 D(18,17,19,21) 159.7631 estimate D2E/DX2 ! ! D85 D(17,19,21,20) -1.2008 estimate D2E/DX2 ! ! D86 D(17,19,21,22) 115.7638 estimate D2E/DX2 ! ! D87 D(17,19,21,23) -117.5009 estimate D2E/DX2 ! ! D88 D(15,20,21,19) 1.1679 estimate D2E/DX2 ! ! D89 D(15,20,21,22) -115.8018 estimate D2E/DX2 ! ! D90 D(15,20,21,23) 117.4704 estimate D2E/DX2 ! ! D91 D(19,21,22,11) -88.9649 estimate D2E/DX2 ! ! D92 D(20,21,22,11) 26.6033 estimate D2E/DX2 ! ! D93 D(23,21,22,11) 148.8137 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022183 0.718590 -0.697933 2 6 0 1.126596 1.362906 0.116358 3 6 0 1.133573 -1.362847 0.109454 4 6 0 2.025367 -0.709898 -0.701728 5 1 0 2.593080 1.248368 -1.453897 6 1 0 0.952770 2.435841 0.027639 7 1 0 0.963531 -2.435719 0.013918 8 1 0 2.598529 -1.232954 -1.460726 9 6 0 0.696011 -0.774715 1.425269 10 1 0 1.391995 -1.146857 2.206812 11 1 0 -0.303369 -1.166563 1.702792 12 6 0 0.693866 0.765637 1.429869 13 1 0 1.391045 1.135024 2.211672 14 1 0 -0.305751 1.153035 1.712491 15 6 0 -0.641108 -0.687020 -1.003878 16 1 0 -0.312381 -1.431541 -1.701174 17 6 0 -0.641613 0.692842 -0.999118 18 1 0 -0.316997 1.441501 -1.694171 19 8 0 -1.700314 1.164402 -0.191560 20 8 0 -1.698237 -1.165406 -0.198884 21 6 0 -2.379603 -0.002737 0.346216 22 1 0 -2.262942 -0.006132 1.437295 23 1 0 -3.412733 -0.002512 -0.026158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371236 0.000000 3 C 2.402890 2.725771 0.000000 4 C 1.428497 2.402826 1.371005 0.000000 5 H 1.085389 2.151603 3.375303 2.173215 0.000000 6 H 2.149197 1.090539 3.803868 3.402663 2.509115 7 H 3.402520 3.803503 1.090457 2.148977 4.287471 8 H 2.173143 3.375244 2.151379 1.085440 2.481337 9 C 2.914906 2.543241 1.506230 2.509084 3.997666 10 H 3.509213 3.277094 2.124228 3.008604 4.536573 11 H 3.837379 3.310557 2.154543 3.378353 4.917926 12 C 2.508821 1.506418 2.543085 2.914413 3.486567 13 H 3.006252 2.124195 3.274900 3.506280 3.859292 14 H 3.379077 2.154833 3.312257 3.838370 4.293987 15 C 3.026956 2.929488 2.201305 2.683637 3.795816 16 H 3.328625 3.630842 2.318162 2.642863 3.960399 17 C 2.680892 2.195412 2.933611 3.028020 3.313408 18 H 2.643266 2.316928 3.636150 3.331686 2.926360 19 O 3.783140 2.850550 3.809004 4.201663 4.475911 20 O 4.200002 3.804132 2.855381 3.784913 5.081020 21 C 4.581078 3.769781 3.774700 4.582797 5.434450 22 H 4.842181 3.886915 3.891035 4.843583 5.789103 23 H 5.523548 4.742382 4.747399 5.525371 6.298645 6 7 8 9 10 6 H 0.000000 7 H 4.871591 0.000000 8 H 4.287635 2.508872 0.000000 9 C 3.510978 2.195999 3.486908 0.000000 10 H 4.216330 2.579444 3.861861 1.110717 0.000000 11 H 4.166694 2.463349 4.293398 1.108749 1.768809 12 C 2.196101 3.510885 3.997205 1.540360 2.179142 13 H 2.579576 4.214629 4.533414 2.179129 2.281886 14 H 2.463370 4.168379 4.919054 2.191402 2.901068 15 C 3.654687 2.582387 3.316927 2.774227 3.827987 16 H 4.421091 2.361751 2.927567 3.350063 4.272973 17 C 2.575720 3.659320 3.797406 3.133786 4.218772 18 H 2.359163 4.426077 3.963269 3.958371 4.983766 19 O 2.950163 4.483209 5.083124 3.480903 4.544940 20 O 4.477514 2.957024 4.478728 2.919407 3.916280 21 C 4.141602 4.148056 5.436936 3.349583 4.358415 22 H 4.276817 4.282409 5.791159 3.057167 3.905378 23 H 5.000608 5.007373 6.301368 4.425462 5.420433 11 12 13 14 15 11 H 0.000000 12 C 2.191429 0.000000 13 H 2.902981 1.110730 0.000000 14 H 2.319620 1.108687 1.768791 0.000000 15 C 2.769493 3.132969 4.217731 3.298019 0.000000 16 H 3.414276 3.955193 4.979888 4.281727 1.071725 17 C 3.297289 2.772865 3.825754 2.770813 1.379870 18 H 4.282703 3.352352 4.273985 3.418872 2.261007 19 O 3.312616 2.918928 3.915723 2.360158 2.282442 20 O 2.358396 3.479069 4.543833 3.311728 1.412229 21 C 2.739624 3.348270 4.358006 2.739230 2.305073 22 H 2.292818 3.055879 3.905575 2.291287 3.008867 23 H 3.743318 4.424277 5.420162 3.743197 3.017680 16 17 18 19 20 16 H 0.000000 17 C 2.261477 0.000000 18 H 2.873054 1.071898 0.000000 19 O 3.308204 1.412574 2.061114 0.000000 20 O 2.061140 2.282524 3.307517 2.329820 0.000000 21 C 3.241403 2.305290 3.240887 1.453565 1.453683 22 H 3.960614 3.008884 3.960861 2.083235 2.083240 23 H 3.802629 3.018157 3.801450 2.078804 2.078859 21 22 23 21 C 0.000000 22 H 1.097303 0.000000 23 H 1.098189 1.861109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022183 0.718590 -0.697933 2 6 0 1.126596 1.362906 0.116358 3 6 0 1.133573 -1.362847 0.109454 4 6 0 2.025367 -0.709898 -0.701728 5 1 0 2.593080 1.248368 -1.453897 6 1 0 0.952770 2.435841 0.027639 7 1 0 0.963531 -2.435719 0.013918 8 1 0 2.598529 -1.232954 -1.460726 9 6 0 0.696011 -0.774715 1.425269 10 1 0 1.391995 -1.146857 2.206812 11 1 0 -0.303369 -1.166563 1.702792 12 6 0 0.693866 0.765637 1.429869 13 1 0 1.391045 1.135024 2.211672 14 1 0 -0.305751 1.153035 1.712491 15 6 0 -0.641108 -0.687020 -1.003878 16 1 0 -0.312381 -1.431541 -1.701174 17 6 0 -0.641613 0.692842 -0.999118 18 1 0 -0.316997 1.441501 -1.694171 19 8 0 -1.700314 1.164402 -0.191560 20 8 0 -1.698237 -1.165406 -0.198884 21 6 0 -2.379603 -0.002737 0.346216 22 1 0 -2.262942 -0.006132 1.437295 23 1 0 -3.412733 -0.002512 -0.026158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006374 1.0919341 1.0151645 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.8874200328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.14D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.475085981 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17113 -19.17100 -10.29390 -10.23748 -10.23686 Alpha occ. eigenvalues -- -10.18643 -10.18631 -10.18054 -10.18034 -10.16675 Alpha occ. eigenvalues -- -10.16631 -1.08859 -0.99932 -0.83497 -0.76151 Alpha occ. eigenvalues -- -0.73488 -0.73368 -0.64272 -0.61266 -0.60190 Alpha occ. eigenvalues -- -0.58617 -0.52890 -0.51172 -0.49447 -0.47015 Alpha occ. eigenvalues -- -0.44294 -0.44268 -0.43564 -0.40946 -0.40290 Alpha occ. eigenvalues -- -0.38864 -0.38312 -0.37195 -0.35621 -0.34765 Alpha occ. eigenvalues -- -0.32535 -0.31694 -0.31404 -0.28115 -0.20045 Alpha occ. eigenvalues -- -0.18207 Alpha virt. eigenvalues -- -0.00394 0.02106 0.08007 0.10662 0.11295 Alpha virt. eigenvalues -- 0.12154 0.12403 0.13122 0.14058 0.14684 Alpha virt. eigenvalues -- 0.16377 0.16740 0.17511 0.19222 0.19276 Alpha virt. eigenvalues -- 0.20304 0.22762 0.23598 0.24613 0.25215 Alpha virt. eigenvalues -- 0.30326 0.32479 0.33140 0.36787 0.43955 Alpha virt. eigenvalues -- 0.46862 0.48800 0.49067 0.51204 0.52799 Alpha virt. eigenvalues -- 0.54278 0.54514 0.55325 0.55918 0.57779 Alpha virt. eigenvalues -- 0.60396 0.61858 0.64932 0.64951 0.67545 Alpha virt. eigenvalues -- 0.69389 0.71310 0.71936 0.75122 0.76530 Alpha virt. eigenvalues -- 0.77653 0.80148 0.80638 0.81572 0.83435 Alpha virt. eigenvalues -- 0.84970 0.85488 0.85848 0.88149 0.88422 Alpha virt. eigenvalues -- 0.89164 0.89338 0.89771 0.91227 0.92772 Alpha virt. eigenvalues -- 0.94450 0.95361 0.99885 1.02545 1.02716 Alpha virt. eigenvalues -- 1.04078 1.09140 1.10092 1.13210 1.17882 Alpha virt. eigenvalues -- 1.18030 1.22208 1.23998 1.27695 1.29861 Alpha virt. eigenvalues -- 1.37851 1.38523 1.42030 1.42335 1.44494 Alpha virt. eigenvalues -- 1.48203 1.48729 1.52184 1.53019 1.60485 Alpha virt. eigenvalues -- 1.65026 1.67263 1.70536 1.73307 1.77896 Alpha virt. eigenvalues -- 1.78332 1.79006 1.86486 1.86682 1.89996 Alpha virt. eigenvalues -- 1.91620 1.92939 1.96467 1.98266 1.98721 Alpha virt. eigenvalues -- 2.00726 2.02968 2.03889 2.04184 2.10891 Alpha virt. eigenvalues -- 2.13144 2.14884 2.17213 2.20702 2.24016 Alpha virt. eigenvalues -- 2.25416 2.26640 2.29767 2.31276 2.33042 Alpha virt. eigenvalues -- 2.38001 2.41051 2.41969 2.44166 2.46645 Alpha virt. eigenvalues -- 2.47505 2.52758 2.54623 2.60038 2.64818 Alpha virt. eigenvalues -- 2.66831 2.69117 2.70043 2.70876 2.73414 Alpha virt. eigenvalues -- 2.76078 2.84480 2.85830 2.87460 2.95408 Alpha virt. eigenvalues -- 3.12766 3.15941 4.01827 4.14544 4.15175 Alpha virt. eigenvalues -- 4.24448 4.27582 4.37370 4.41508 4.46331 Alpha virt. eigenvalues -- 4.50038 4.67565 4.91967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924344 0.547771 -0.042728 0.518580 0.368815 -0.042891 2 C 0.547771 5.024907 -0.025193 -0.042540 -0.054278 0.363359 3 C -0.042728 -0.025193 5.024056 0.548675 0.006253 0.000189 4 C 0.518580 -0.042540 0.548675 4.922331 -0.050499 0.007003 5 H 0.368815 -0.054278 0.006253 -0.050499 0.623250 -0.007687 6 H -0.042891 0.363359 0.000189 0.007003 -0.007687 0.610724 7 H 0.007000 0.000185 0.363378 -0.042916 -0.000142 0.000000 8 H -0.050564 0.006256 -0.054259 0.368773 -0.007226 -0.000142 9 C -0.031002 -0.034128 0.375982 -0.021689 -0.000152 0.005360 10 H 0.001904 0.002200 -0.038948 -0.005960 0.000005 -0.000123 11 H 0.001073 0.001639 -0.033294 0.003531 0.000016 -0.000175 12 C -0.021588 0.375807 -0.034206 -0.030996 0.005637 -0.051248 13 H -0.006002 -0.038916 0.002169 0.001925 -0.000073 -0.000636 14 H 0.003553 -0.033290 0.001664 0.001063 -0.000191 -0.000797 15 C -0.032260 -0.011811 0.117533 -0.033650 -0.000006 0.001771 16 H 0.002191 0.001410 -0.026527 -0.007171 -0.000011 -0.000040 17 C -0.034440 0.118190 -0.011740 -0.031977 0.000679 -0.011908 18 H -0.007225 -0.026927 0.001419 0.002155 0.000781 -0.001581 19 O 0.001022 -0.015998 -0.000495 0.000914 -0.000027 0.001169 20 O 0.000925 -0.000509 -0.015865 0.000989 0.000002 -0.000020 21 C -0.000121 0.000035 0.000038 -0.000122 0.000000 -0.000077 22 H -0.000061 0.000700 0.000691 -0.000060 0.000000 0.000011 23 H 0.000012 -0.000102 -0.000101 0.000012 0.000000 0.000000 7 8 9 10 11 12 1 C 0.007000 -0.050564 -0.031002 0.001904 0.001073 -0.021588 2 C 0.000185 0.006256 -0.034128 0.002200 0.001639 0.375807 3 C 0.363378 -0.054259 0.375982 -0.038948 -0.033294 -0.034206 4 C -0.042916 0.368773 -0.021689 -0.005960 0.003531 -0.030996 5 H -0.000142 -0.007226 -0.000152 0.000005 0.000016 0.005637 6 H 0.000000 -0.000142 0.005360 -0.000123 -0.000175 -0.051248 7 H 0.610754 -0.007688 -0.051291 -0.000635 -0.000792 0.005364 8 H -0.007688 0.623292 0.005641 -0.000073 -0.000191 -0.000154 9 C -0.051291 0.005641 5.062671 0.372978 0.351662 0.338571 10 H -0.000635 -0.000073 0.372978 0.603612 -0.040630 -0.032698 11 H -0.000792 -0.000191 0.351662 -0.040630 0.605902 -0.030410 12 C 0.005364 -0.000154 0.338571 -0.032698 -0.030410 5.062704 13 H -0.000124 0.000005 -0.032652 -0.013404 0.004603 0.372945 14 H -0.000175 0.000016 -0.030446 0.004595 -0.013701 0.351744 15 C -0.011751 0.000682 -0.007403 0.002391 -0.012836 -0.017527 16 H -0.001514 0.000767 0.000890 -0.000091 0.000697 0.000338 17 C 0.001731 0.000001 -0.017360 0.000372 0.001023 -0.007627 18 H -0.000040 -0.000011 0.000330 0.000005 -0.000066 0.000942 19 O -0.000020 0.000002 0.000814 -0.000036 0.000152 -0.008699 20 O 0.001151 -0.000027 -0.008757 0.000151 0.017216 0.000844 21 C -0.000074 0.000000 -0.000269 -0.000038 -0.000546 -0.000250 22 H 0.000010 0.000000 0.000864 0.000033 -0.001964 0.000844 23 H 0.000000 0.000000 0.000076 -0.000002 0.000347 0.000078 13 14 15 16 17 18 1 C -0.006002 0.003553 -0.032260 0.002191 -0.034440 -0.007225 2 C -0.038916 -0.033290 -0.011811 0.001410 0.118190 -0.026927 3 C 0.002169 0.001664 0.117533 -0.026527 -0.011740 0.001419 4 C 0.001925 0.001063 -0.033650 -0.007171 -0.031977 0.002155 5 H -0.000073 -0.000191 -0.000006 -0.000011 0.000679 0.000781 6 H -0.000636 -0.000797 0.001771 -0.000040 -0.011908 -0.001581 7 H -0.000124 -0.000175 -0.011751 -0.001514 0.001731 -0.000040 8 H 0.000005 0.000016 0.000682 0.000767 0.000001 -0.000011 9 C -0.032652 -0.030446 -0.007403 0.000890 -0.017360 0.000330 10 H -0.013404 0.004595 0.002391 -0.000091 0.000372 0.000005 11 H 0.004603 -0.013701 -0.012836 0.000697 0.001023 -0.000066 12 C 0.372945 0.351744 -0.017527 0.000338 -0.007627 0.000942 13 H 0.603504 -0.040581 0.000374 0.000005 0.002406 -0.000092 14 H -0.040581 0.605846 0.001023 -0.000065 -0.012705 0.000697 15 C 0.000374 0.001023 4.954078 0.385484 0.489432 -0.039270 16 H 0.000005 -0.000065 0.385484 0.539735 -0.039314 -0.000428 17 C 0.002406 -0.012705 0.489432 -0.039314 4.954762 0.385542 18 H -0.000092 0.000697 -0.039270 -0.000428 0.385542 0.540226 19 O 0.000151 0.017112 -0.032919 0.002467 0.207211 -0.038081 20 O -0.000036 0.000146 0.207525 -0.038043 -0.032977 0.002464 21 C -0.000038 -0.000548 -0.051716 0.005749 -0.051779 0.005739 22 H 0.000034 -0.001949 0.005453 -0.000338 0.005429 -0.000340 23 H -0.000002 0.000345 0.003206 0.000078 0.003227 0.000081 19 20 21 22 23 1 C 0.001022 0.000925 -0.000121 -0.000061 0.000012 2 C -0.015998 -0.000509 0.000035 0.000700 -0.000102 3 C -0.000495 -0.015865 0.000038 0.000691 -0.000101 4 C 0.000914 0.000989 -0.000122 -0.000060 0.000012 5 H -0.000027 0.000002 0.000000 0.000000 0.000000 6 H 0.001169 -0.000020 -0.000077 0.000011 0.000000 7 H -0.000020 0.001151 -0.000074 0.000010 0.000000 8 H 0.000002 -0.000027 0.000000 0.000000 0.000000 9 C 0.000814 -0.008757 -0.000269 0.000864 0.000076 10 H -0.000036 0.000151 -0.000038 0.000033 -0.000002 11 H 0.000152 0.017216 -0.000546 -0.001964 0.000347 12 C -0.008699 0.000844 -0.000250 0.000844 0.000078 13 H 0.000151 -0.000036 -0.000038 0.000034 -0.000002 14 H 0.017112 0.000146 -0.000548 -0.001949 0.000345 15 C -0.032919 0.207525 -0.051716 0.005453 0.003206 16 H 0.002467 -0.038043 0.005749 -0.000338 0.000078 17 C 0.207211 -0.032977 -0.051779 0.005429 0.003227 18 H -0.038081 0.002464 0.005739 -0.000340 0.000081 19 O 8.239149 -0.040322 0.246213 -0.046810 -0.038388 20 O -0.040322 8.238526 0.246088 -0.046777 -0.038374 21 C 0.246213 0.246088 4.679219 0.358105 0.364589 22 H -0.046810 -0.046777 0.358105 0.637580 -0.062069 23 H -0.038388 -0.038374 0.364589 -0.062069 0.611978 Mulliken charges: 1 1 C -0.108308 2 C -0.158766 3 C -0.158692 4 C -0.108374 5 H 0.114853 6 H 0.127739 7 H 0.127589 8 H 0.114899 9 C -0.280691 10 H 0.144392 11 H 0.146745 12 C -0.280414 13 H 0.144436 14 H 0.146640 15 C 0.082199 16 H 0.173731 17 C 0.081821 18 H 0.173677 19 O -0.494580 20 O -0.494320 21 C 0.199805 22 H 0.150613 23 H 0.155007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006545 2 C -0.031027 3 C -0.031103 4 C 0.006525 9 C 0.010445 12 C 0.010662 15 C 0.255930 17 C 0.255498 19 O -0.494580 20 O -0.494320 21 C 0.505425 Electronic spatial extent (au): = 1395.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3455 Y= -0.0002 Z= -0.1872 Tot= 0.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0183 YY= -65.9954 ZZ= -61.7874 XY= 0.0056 XZ= -2.8859 YZ= -0.0170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4179 YY= -1.3950 ZZ= 2.8130 XY= 0.0056 XZ= -2.8859 YZ= -0.0170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.2947 YYY= 0.0507 ZZZ= -2.2603 XYY= 4.9140 XXY= -0.0590 XXZ= 1.3328 XZZ= -3.1554 YZZ= -0.0183 YYZ= -5.1776 XYZ= 0.0351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -936.7720 YYYY= -455.6382 ZZZZ= -405.1730 XXXY= 0.1134 XXXZ= -20.0819 YYYX= -0.0378 YYYZ= -0.0281 ZZZX= -1.3578 ZZZY= 0.0795 XXYY= -256.6992 XXZZ= -216.8689 YYZZ= -137.6979 XXYZ= -0.0766 YYXZ= -3.6510 ZZXY= -0.0197 N-N= 6.598874200328D+02 E-N=-2.484888327372D+03 KE= 4.958949969320D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021406453 -0.025529207 -0.001239891 2 6 -0.012107948 0.005111289 0.002549702 3 6 -0.012146493 -0.005149112 0.002546472 4 6 0.021189287 0.025695100 -0.001175348 5 1 -0.001005439 0.001775521 -0.001862456 6 1 0.004489069 -0.000173485 -0.000283501 7 1 0.004458268 0.000139357 -0.000303309 8 1 -0.001008257 -0.001769257 -0.001847654 9 6 -0.000664484 -0.008898011 0.012910277 10 1 -0.004675869 0.001787869 -0.004708835 11 1 0.008925838 0.000228335 -0.002968650 12 6 -0.000610586 0.008822567 0.012979236 13 1 -0.004686734 -0.001772276 -0.004739562 14 1 0.008900499 -0.000184765 -0.002997254 15 6 -0.012060585 -0.018113825 0.014131765 16 1 -0.004243139 0.005913837 -0.009874908 17 6 -0.012049411 0.017992298 0.014203785 18 1 -0.004244152 -0.005911784 -0.009854623 19 8 -0.006862730 -0.016803187 -0.001183238 20 8 -0.006887053 0.016781044 -0.001080819 21 6 0.022304993 0.000096709 -0.021299678 22 1 -0.007388820 -0.000006705 -0.001938651 23 1 -0.001032705 -0.000032311 0.008037137 ------------------------------------------------------------------- Cartesian Forces: Max 0.025695100 RMS 0.009914582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018270447 RMS 0.003983007 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 --- 0.00823 0.01086 0.01872 0.02173 0.02177 Eigenvalues --- 0.02361 0.02480 0.02596 0.02655 0.02985 Eigenvalues --- 0.03296 0.04027 0.04128 0.04388 0.04655 Eigenvalues --- 0.04766 0.05655 0.06028 0.06159 0.06526 Eigenvalues --- 0.07147 0.07825 0.07925 0.07964 0.08310 Eigenvalues --- 0.08514 0.09007 0.09996 0.10211 0.11541 Eigenvalues --- 0.11858 0.12441 0.13228 0.15026 0.15723 Eigenvalues --- 0.15757 0.16384 0.18967 0.24059 0.27407 Eigenvalues --- 0.28937 0.29732 0.31073 0.32180 0.32523 Eigenvalues --- 0.32524 0.32739 0.32903 0.32999 0.33883 Eigenvalues --- 0.34750 0.34760 0.34819 0.35345 0.35351 Eigenvalues --- 0.36432 0.40181 0.41453 0.43782 0.44713 Eigenvalues --- 0.494131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45124138D-02 EMin= 8.23082141D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02799648 RMS(Int)= 0.00110331 Iteration 2 RMS(Cart)= 0.00079186 RMS(Int)= 0.00064538 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00064538 Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00002823 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00003393 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00003509 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59126 0.01818 0.00000 0.03274 0.03287 2.62413 R2 2.69947 -0.01711 0.00000 -0.04569 -0.04536 2.65411 R3 2.05109 0.00163 0.00000 0.00444 0.00444 2.05553 R4 2.06082 -0.00086 0.00000 -0.00238 -0.00238 2.05844 R5 2.84672 0.00236 0.00000 0.01030 0.01025 2.85697 R6 4.14873 0.00676 0.00000 0.00000 0.00000 4.14873 R7 4.37836 0.00758 0.00000 0.10371 0.10425 4.48261 R8 2.59082 0.01827 0.00000 0.03276 0.03294 2.62376 R9 2.06066 -0.00081 0.00000 -0.00222 -0.00222 2.05844 R10 2.84636 0.00311 0.00000 0.01323 0.01314 2.85950 R11 4.15986 0.00548 0.00000 0.00000 -0.00001 4.15986 R12 4.38069 0.00748 0.00000 0.11567 0.11625 4.49695 R13 2.05118 0.00161 0.00000 0.00438 0.00438 2.05557 R14 2.09895 -0.00684 0.00000 -0.02014 -0.02014 2.07881 R15 2.09523 -0.00640 0.00000 -0.02135 -0.02142 2.07382 R16 2.91086 0.00437 0.00000 0.02395 0.02378 2.93464 R17 4.33280 0.00365 0.00000 0.06724 0.06719 4.39999 R18 2.09898 -0.00687 0.00000 -0.02021 -0.02021 2.07876 R19 2.09511 -0.00885 0.00000 -0.02589 -0.02589 2.06922 R20 2.02527 0.00018 0.00000 0.00107 0.00125 2.02652 R21 2.60758 0.00365 0.00000 0.01191 0.01204 2.61962 R22 2.66873 -0.00959 0.00000 -0.01810 -0.01797 2.65076 R23 2.02559 0.00027 0.00000 0.00129 0.00130 2.02690 R24 2.66938 -0.00827 0.00000 -0.01635 -0.01623 2.65315 R25 2.74684 -0.01219 0.00000 -0.03687 -0.03710 2.70974 R26 2.74706 -0.01410 0.00000 -0.03989 -0.04012 2.70694 R27 2.07360 -0.00116 0.00000 -0.00584 -0.00585 2.06776 R28 2.07528 -0.00175 0.00000 -0.00496 -0.00496 2.07031 A1 2.06339 -0.00018 0.00000 -0.00588 -0.00629 2.05710 A2 2.12679 -0.00130 0.00000 -0.00804 -0.00814 2.11865 A3 2.07724 0.00110 0.00000 0.00769 0.00750 2.08474 A4 2.11541 -0.00124 0.00000 -0.02382 -0.02436 2.09105 A5 2.11660 0.00029 0.00000 -0.00669 -0.00770 2.10890 A6 1.65178 0.00522 0.00000 0.05167 0.05143 1.70321 A7 1.52962 0.00306 0.00000 0.03515 0.03561 1.56523 A8 1.99899 -0.00018 0.00000 0.00907 0.00843 2.00742 A9 1.70174 -0.00026 0.00000 0.00405 0.00424 1.70599 A10 1.37325 0.00158 0.00000 0.01513 0.01577 1.38902 A11 1.66158 -0.00191 0.00000 0.00484 0.00539 1.66697 A12 2.11278 -0.00208 0.00000 0.00152 0.00125 2.11403 A13 2.11551 -0.00143 0.00000 -0.02410 -0.02455 2.09096 A14 2.11750 -0.00018 0.00000 -0.00619 -0.00700 2.11050 A15 1.64982 0.00544 0.00000 0.05093 0.05066 1.70048 A16 1.52850 0.00282 0.00000 0.02942 0.03005 1.55855 A17 1.99918 0.00058 0.00000 0.01095 0.01041 2.00960 A18 1.70322 -0.00076 0.00000 0.00116 0.00134 1.70456 A19 1.37469 0.00133 0.00000 0.01675 0.01740 1.39209 A20 1.65865 -0.00193 0.00000 0.00294 0.00345 1.66210 A21 2.10911 -0.00183 0.00000 0.00077 0.00013 2.10924 A22 2.06375 -0.00005 0.00000 -0.00581 -0.00622 2.05753 A23 2.07706 0.00112 0.00000 0.00747 0.00716 2.08422 A24 2.12669 -0.00148 0.00000 -0.00860 -0.00873 2.11796 A25 1.87741 0.00095 0.00000 0.00474 0.00491 1.88232 A26 1.92038 -0.00200 0.00000 -0.01564 -0.01558 1.90480 A27 1.97521 -0.00111 0.00000 -0.01371 -0.01388 1.96133 A28 1.84446 0.00023 0.00000 0.00028 0.00015 1.84461 A29 1.91115 -0.00018 0.00000 0.00713 0.00704 1.91818 A30 1.92987 0.00217 0.00000 0.01796 0.01797 1.94784 A31 2.16820 0.00005 0.00000 0.00609 0.00595 2.17415 A32 1.97521 -0.00154 0.00000 -0.01482 -0.01507 1.96014 A33 1.87713 0.00115 0.00000 0.00689 0.00700 1.88414 A34 1.92062 -0.00194 0.00000 -0.01698 -0.01675 1.90387 A35 1.91112 0.00054 0.00000 0.01109 0.01109 1.92220 A36 1.92990 0.00241 0.00000 0.01853 0.01845 1.94835 A37 1.84450 -0.00058 0.00000 -0.00408 -0.00425 1.84025 A38 1.88132 -0.00107 0.00000 -0.00820 -0.00846 1.87286 A39 1.78359 0.00481 0.00000 0.03783 0.03784 1.82143 A40 2.34207 -0.00651 0.00000 -0.06297 -0.06381 2.27825 A41 1.94459 0.00634 0.00000 0.02886 0.02548 1.97006 A42 1.91400 -0.00146 0.00000 -0.00353 -0.00396 1.91003 A43 1.88249 -0.00091 0.00000 -0.00527 -0.00551 1.87698 A44 1.78368 0.00559 0.00000 0.04330 0.04329 1.82697 A45 2.34073 -0.00605 0.00000 -0.06356 -0.06435 2.27639 A46 1.91354 -0.00230 0.00000 -0.00684 -0.00732 1.90622 A47 1.94391 0.00665 0.00000 0.03202 0.02850 1.97241 A48 1.86891 -0.00125 0.00000 -0.00584 -0.00535 1.86356 A49 1.86886 -0.00066 0.00000 -0.00624 -0.00582 1.86304 A50 1.85921 0.00563 0.00000 0.02177 0.02127 1.88048 A51 1.89724 -0.00005 0.00000 0.00700 0.00728 1.90452 A52 1.89023 0.00107 0.00000 0.01838 0.01766 1.90789 A53 1.89710 -0.00090 0.00000 0.00070 0.00088 1.89798 A54 1.89016 0.00064 0.00000 0.01682 0.01597 1.90613 A55 2.02325 -0.00542 0.00000 -0.05830 -0.05829 1.96497 A56 1.77988 0.00075 0.00000 0.00160 0.00151 1.78140 D1 -2.94405 -0.00060 0.00000 -0.01205 -0.01106 -2.95511 D2 0.55761 0.00322 0.00000 0.05761 0.05756 0.61517 D3 -1.16953 0.00215 0.00000 0.02063 0.02039 -1.14914 D4 -1.63070 0.00348 0.00000 0.03312 0.03324 -1.59745 D5 0.00573 -0.00275 0.00000 -0.04871 -0.04784 -0.04211 D6 -2.77579 0.00106 0.00000 0.02094 0.02077 -2.75502 D7 1.78025 0.00000 0.00000 -0.01604 -0.01640 1.76385 D8 1.31908 0.00132 0.00000 -0.00355 -0.00354 1.31554 D9 -0.00071 0.00037 0.00000 0.00466 0.00461 0.00390 D10 2.95513 -0.00222 0.00000 -0.03697 -0.03749 2.91764 D11 -2.95606 0.00273 0.00000 0.04199 0.04238 -2.91368 D12 -0.00022 0.00013 0.00000 0.00035 0.00028 0.00006 D13 -0.53288 -0.00316 0.00000 -0.06099 -0.06075 -0.59363 D14 1.58030 -0.00266 0.00000 -0.05160 -0.05154 1.52876 D15 -2.70176 -0.00371 0.00000 -0.06141 -0.06139 -2.76315 D16 2.94637 0.00063 0.00000 0.01049 0.01094 2.95732 D17 -1.22363 0.00114 0.00000 0.01988 0.02015 -1.20348 D18 0.77749 0.00009 0.00000 0.01007 0.01031 0.78780 D19 1.18882 0.00187 0.00000 0.00203 0.00201 1.19083 D20 -2.98119 0.00237 0.00000 0.01141 0.01122 -2.96996 D21 -0.98007 0.00132 0.00000 0.00161 0.00138 -0.97868 D22 1.35257 -0.00027 0.00000 -0.01483 -0.01481 1.33775 D23 -2.81744 0.00024 0.00000 -0.00544 -0.00560 -2.82304 D24 -0.81632 -0.00081 0.00000 -0.01525 -0.01544 -0.83176 D25 1.01944 -0.00219 0.00000 -0.02057 -0.02049 0.99894 D26 3.03571 -0.00255 0.00000 -0.01039 -0.01073 3.02498 D27 -3.12848 -0.00242 0.00000 -0.03354 -0.03315 3.12155 D28 -1.11221 -0.00278 0.00000 -0.02336 -0.02339 -1.13560 D29 -1.11038 -0.00301 0.00000 -0.02269 -0.02276 -1.13315 D30 0.90589 -0.00338 0.00000 -0.01251 -0.01300 0.89289 D31 2.94234 0.00022 0.00000 0.00559 0.00462 2.94696 D32 -0.00794 0.00260 0.00000 0.04666 0.04579 0.03785 D33 -0.55533 -0.00314 0.00000 -0.05755 -0.05746 -0.61278 D34 2.77758 -0.00077 0.00000 -0.01648 -0.01629 2.76130 D35 1.16728 -0.00204 0.00000 -0.02317 -0.02288 1.14440 D36 -1.78299 0.00034 0.00000 0.01790 0.01829 -1.76471 D37 1.62801 -0.00345 0.00000 -0.03792 -0.03835 1.58966 D38 -1.32227 -0.00107 0.00000 0.00315 0.00282 -1.31945 D39 -1.58478 0.00250 0.00000 0.04057 0.04046 -1.54432 D40 2.69730 0.00274 0.00000 0.04572 0.04564 2.74294 D41 0.52863 0.00224 0.00000 0.04419 0.04393 0.57256 D42 1.22288 -0.00103 0.00000 -0.02513 -0.02541 1.19746 D43 -0.77823 -0.00079 0.00000 -0.01998 -0.02023 -0.79846 D44 -2.94690 -0.00129 0.00000 -0.02150 -0.02194 -2.96884 D45 2.98070 -0.00270 0.00000 -0.02049 -0.02035 2.96035 D46 0.97959 -0.00246 0.00000 -0.01534 -0.01517 0.96443 D47 -1.18908 -0.00296 0.00000 -0.01686 -0.01688 -1.20595 D48 2.81688 0.00013 0.00000 0.00293 0.00301 2.81990 D49 0.81578 0.00037 0.00000 0.00808 0.00820 0.82397 D50 -1.35289 -0.00013 0.00000 0.00655 0.00649 -1.34641 D51 -1.01837 0.00154 0.00000 0.00656 0.00631 -1.01206 D52 -3.03465 0.00138 0.00000 -0.00361 -0.00332 -3.03797 D53 3.12959 0.00201 0.00000 0.02046 0.02002 -3.13357 D54 1.11331 0.00185 0.00000 0.01029 0.01039 1.12370 D55 1.11161 0.00191 0.00000 0.00853 0.00849 1.12010 D56 -0.90467 0.00175 0.00000 -0.00165 -0.00114 -0.90581 D57 -1.76785 0.00132 0.00000 0.01885 0.01901 -1.74884 D58 2.49337 0.00106 0.00000 0.02079 0.02074 2.51411 D59 0.42681 0.00001 0.00000 0.00277 0.00263 0.42944 D60 0.00246 0.00055 0.00000 0.01150 0.01138 0.01384 D61 -2.09140 -0.00028 0.00000 0.00472 0.00475 -2.08666 D62 2.16628 -0.00129 0.00000 -0.00759 -0.00777 2.15851 D63 2.09670 0.00091 0.00000 0.01351 0.01337 2.11007 D64 0.00283 0.00008 0.00000 0.00673 0.00673 0.00956 D65 -2.02267 -0.00093 0.00000 -0.00558 -0.00578 -2.02846 D66 -2.16102 0.00233 0.00000 0.02844 0.02848 -2.13254 D67 2.02830 0.00150 0.00000 0.02166 0.02185 2.05014 D68 0.00279 0.00049 0.00000 0.00935 0.00933 0.01212 D69 1.22924 -0.00013 0.00000 -0.00900 -0.00914 1.22010 D70 -0.00051 0.00044 0.00000 0.00836 0.00832 0.00781 D71 1.69624 -0.00205 0.00000 0.05391 0.05201 1.74825 D72 -1.92957 -0.00452 0.00000 -0.03613 -0.03581 -1.96538 D73 -1.69095 0.00243 0.00000 -0.04403 -0.04215 -1.73310 D74 0.00580 -0.00006 0.00000 0.00152 0.00154 0.00734 D75 2.66317 -0.00252 0.00000 -0.08852 -0.08628 2.57689 D76 1.92808 0.00480 0.00000 0.04659 0.04621 1.97429 D77 -2.65835 0.00231 0.00000 0.09213 0.08990 -2.56845 D78 -0.00098 -0.00015 0.00000 0.00209 0.00208 0.00110 D79 1.98000 -0.00012 0.00000 -0.01130 -0.01172 1.96828 D80 -2.79219 0.00439 0.00000 0.07465 0.07712 -2.71507 D81 -0.01235 -0.00068 0.00000 -0.01908 -0.01920 -0.03155 D82 -1.97963 0.00012 0.00000 0.00330 0.00375 -1.97587 D83 0.01391 0.00091 0.00000 0.01575 0.01588 0.02979 D84 2.78839 -0.00415 0.00000 -0.07859 -0.08122 2.70717 D85 -0.02096 -0.00139 0.00000 -0.02716 -0.02783 -0.04878 D86 2.02046 0.00052 0.00000 -0.01126 -0.01134 2.00912 D87 -2.05078 -0.00557 0.00000 -0.06704 -0.06748 -2.11826 D88 0.02038 0.00130 0.00000 0.02837 0.02902 0.04940 D89 -2.02112 -0.00117 0.00000 0.00827 0.00841 -2.01271 D90 2.05025 0.00576 0.00000 0.06929 0.06976 2.12001 D91 -1.55273 -0.00206 0.00000 0.00189 0.00183 -1.55090 D92 0.46431 0.00410 0.00000 0.03181 0.03165 0.49597 D93 2.59729 0.00041 0.00000 0.01334 0.01345 2.61074 Item Value Threshold Converged? Maximum Force 0.017940 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 0.100061 0.001800 NO RMS Displacement 0.028065 0.001200 NO Predicted change in Energy=-8.454768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067257 0.705030 -0.681313 2 6 0 1.128169 1.352642 0.110522 3 6 0 1.129467 -1.350282 0.106633 4 6 0 2.069353 -0.699463 -0.681279 5 1 0 2.636479 1.240611 -1.437830 6 1 0 0.979425 2.426581 0.005376 7 1 0 0.979389 -2.423406 -0.004765 8 1 0 2.640395 -1.232900 -1.437966 9 6 0 0.700213 -0.776018 1.439181 10 1 0 1.388179 -1.157570 2.208111 11 1 0 -0.288130 -1.174627 1.701120 12 6 0 0.710166 0.776888 1.444480 13 1 0 1.409258 1.148461 2.208207 14 1 0 -0.267360 1.185885 1.720440 15 6 0 -0.664137 -0.688187 -0.984395 16 1 0 -0.362094 -1.378591 -1.747370 17 6 0 -0.665507 0.698009 -0.973001 18 1 0 -0.369881 1.400086 -1.728075 19 8 0 -1.739256 1.152687 -0.191012 20 8 0 -1.735420 -1.162385 -0.212957 21 6 0 -2.396169 -0.011873 0.327086 22 1 0 -2.293601 -0.026442 1.416380 23 1 0 -3.442696 -0.011891 0.002986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388629 0.000000 3 C 2.392617 2.702927 0.000000 4 C 1.404495 2.392470 1.388436 0.000000 5 H 1.087740 2.164473 3.371821 2.158215 0.000000 6 H 2.149107 1.089277 3.781198 3.381064 2.497037 7 H 3.380575 3.780737 1.089279 2.148877 4.269033 8 H 2.157911 3.371894 2.163900 1.087758 2.473514 9 C 2.925544 2.545521 1.513183 2.525224 4.011622 10 H 3.504168 3.281562 2.126095 3.003736 4.538987 11 H 3.841478 3.304996 2.140754 3.385164 4.923385 12 C 2.523065 1.511842 2.547646 2.923329 3.497632 13 H 2.996485 2.126261 3.276983 3.492804 3.848136 14 H 3.383797 2.137088 3.314761 3.844869 4.290681 15 C 3.081140 2.928512 2.201301 2.750268 3.849666 16 H 3.373381 3.623849 2.379681 2.740383 3.993429 17 C 2.748296 2.195413 2.929682 3.085043 3.378401 18 H 2.741981 2.372097 3.630251 3.384340 3.024546 19 O 3.863979 2.890161 3.818772 4.263370 4.550752 20 O 4.262270 3.824936 2.888775 3.861336 5.136945 21 C 4.631738 3.785467 3.777572 4.629306 5.478248 22 H 4.894125 3.913521 3.896843 4.887587 5.835892 23 H 5.598377 4.771407 4.765156 5.596755 6.371898 6 7 8 9 10 6 H 0.000000 7 H 4.849998 0.000000 8 H 4.270112 2.496058 0.000000 9 C 3.520000 2.208350 3.500146 0.000000 10 H 4.226731 2.581912 3.855852 1.100060 0.000000 11 H 4.177433 2.464975 4.293427 1.097417 1.751383 12 C 2.205677 3.523447 4.009180 1.552946 2.187454 13 H 2.582792 4.223775 4.525612 2.190380 2.306127 14 H 2.456674 4.190191 4.927584 2.205531 2.910397 15 C 3.658240 2.582990 3.379699 2.782604 3.824188 16 H 4.398991 2.434726 3.021903 3.412579 4.331066 17 C 2.578950 3.658743 3.856629 3.139517 4.216666 18 H 2.424700 4.405613 4.009806 3.988990 5.012578 19 O 3.008754 4.496016 5.140745 3.511188 4.568799 20 O 4.505411 3.000618 4.544598 2.968358 3.952020 21 C 4.176625 4.161732 5.474787 3.377611 4.378603 22 H 4.326772 4.298554 5.826418 3.086309 3.932149 23 H 5.049882 5.036895 6.369553 4.450869 5.432541 11 12 13 14 15 11 H 0.000000 12 C 2.207005 0.000000 13 H 2.921473 1.100034 0.000000 14 H 2.360682 1.094984 1.746530 0.000000 15 C 2.754995 3.151918 4.226695 3.314469 0.000000 16 H 3.455309 3.997967 5.016998 4.314072 1.072389 17 C 3.286351 2.782609 3.824610 2.766075 1.386243 18 H 4.288964 3.408810 4.327004 3.456681 2.236187 19 O 3.332015 2.969130 3.958461 2.412722 2.274677 20 O 2.399686 3.533945 4.592499 3.377513 1.402721 21 C 2.771966 3.394118 4.400712 2.812096 2.275373 22 H 2.328373 3.109461 3.964663 2.380723 2.976035 23 H 3.766550 4.466133 5.454436 3.803560 3.025342 16 17 18 19 20 16 H 0.000000 17 C 2.236956 0.000000 18 H 2.778755 1.072587 0.000000 19 O 3.275087 1.403986 2.073392 0.000000 20 O 2.070553 2.276718 3.275139 2.315179 0.000000 21 C 3.210724 2.278015 3.212967 1.433932 1.432451 22 H 3.945674 2.980716 3.952629 2.069143 2.063171 23 H 3.797595 3.028084 3.799006 2.072579 2.070039 21 22 23 21 C 0.000000 22 H 1.094209 0.000000 23 H 1.095563 1.821624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067866 0.686826 -0.713436 2 6 0 1.138702 1.349494 0.077650 3 6 0 1.128402 -1.353203 0.111370 4 6 0 2.063953 -0.717527 -0.693873 5 1 0 2.632559 1.209345 -1.482379 6 1 0 0.993616 2.422514 -0.041103 7 1 0 0.972742 -2.427100 0.016261 8 1 0 2.625893 -1.263924 -1.448123 9 6 0 0.713587 -0.758616 1.439570 10 1 0 1.406789 -1.132483 2.207572 11 1 0 -0.274061 -1.149196 1.715834 12 6 0 0.730231 0.794155 1.423167 13 1 0 1.437733 1.173212 2.175384 14 1 0 -0.243021 1.211242 1.702112 15 6 0 -0.672074 -0.698426 -0.972732 16 1 0 -0.379848 -1.400676 -1.728687 17 6 0 -0.667412 0.687787 -0.980621 18 1 0 -0.375575 1.378009 -1.747999 19 8 0 -1.732144 1.157997 -0.195494 20 8 0 -1.738408 -1.157150 -0.185249 21 6 0 -2.389356 0.003644 0.344599 22 1 0 -2.277077 0.003744 1.433033 23 1 0 -3.438740 0.003734 0.029875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9176425 1.0670707 0.9952787 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.9880858420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006783 -0.003491 0.001911 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485811011 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010106420 -0.009695809 0.000108065 2 6 -0.010457308 0.002147217 -0.002900743 3 6 -0.011000651 -0.001589903 -0.002720136 4 6 0.009767209 0.009806190 -0.000118072 5 1 -0.000700620 0.001276030 0.000092124 6 1 0.003037432 0.000556384 0.000813901 7 1 0.003044259 -0.000531717 0.001111745 8 1 -0.000689908 -0.001314992 0.000100808 9 6 0.001826258 -0.002098269 0.003071855 10 1 -0.000357257 0.000942024 -0.000271589 11 1 0.001654868 0.000103966 -0.000313997 12 6 0.002112436 0.001542510 0.002890113 13 1 0.000149065 -0.001310568 -0.000468702 14 1 -0.000161843 0.000021604 -0.000112984 15 6 0.000905966 -0.019189452 0.010883205 16 1 -0.003448383 0.002920285 -0.007483030 17 6 0.000324311 0.018438082 0.011499188 18 1 -0.003901712 -0.002781308 -0.007418052 19 8 -0.002221954 -0.009058430 -0.003431411 20 8 -0.001906158 0.008830785 -0.003903246 21 6 0.008117272 0.000203631 -0.005768525 22 1 -0.003928586 0.000590923 0.001601712 23 1 -0.002271117 0.000190819 0.002737771 ------------------------------------------------------------------- Cartesian Forces: Max 0.019189452 RMS 0.005575245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008664563 RMS 0.001833416 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= -1.07D-02 DEPred=-8.45D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D-01 1.2127D+00 Trust test= 1.27D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00833 0.01099 0.01874 0.02035 0.02179 Eigenvalues --- 0.02252 0.02396 0.02531 0.02681 0.02996 Eigenvalues --- 0.03235 0.04089 0.04154 0.04258 0.04689 Eigenvalues --- 0.04764 0.05706 0.05916 0.06384 0.06477 Eigenvalues --- 0.07266 0.07668 0.07765 0.07960 0.08194 Eigenvalues --- 0.08431 0.08945 0.09868 0.10149 0.10820 Eigenvalues --- 0.11322 0.12439 0.12619 0.14706 0.15587 Eigenvalues --- 0.15636 0.16485 0.18886 0.24312 0.27126 Eigenvalues --- 0.27935 0.29803 0.31090 0.32122 0.32523 Eigenvalues --- 0.32577 0.32720 0.32833 0.33404 0.34127 Eigenvalues --- 0.34753 0.34764 0.34974 0.35347 0.35377 Eigenvalues --- 0.36541 0.40006 0.40958 0.44493 0.45166 Eigenvalues --- 0.470321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92387759D-03 EMin= 8.33329543D-03 Quartic linear search produced a step of 0.91429. Iteration 1 RMS(Cart)= 0.03842062 RMS(Int)= 0.00287752 Iteration 2 RMS(Cart)= 0.00187337 RMS(Int)= 0.00203086 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00203084 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00203084 Iteration 1 RMS(Cart)= 0.00012977 RMS(Int)= 0.00008869 Iteration 2 RMS(Cart)= 0.00004629 RMS(Int)= 0.00009837 Iteration 3 RMS(Cart)= 0.00001653 RMS(Int)= 0.00010596 Iteration 4 RMS(Cart)= 0.00000594 RMS(Int)= 0.00010914 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00011036 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62413 0.00787 0.03005 0.00436 0.03485 2.65897 R2 2.65411 -0.00476 -0.04147 0.00720 -0.03324 2.62088 R3 2.05553 0.00020 0.00406 -0.00214 0.00192 2.05745 R4 2.05844 0.00006 -0.00218 0.00200 -0.00018 2.05826 R5 2.85697 0.00156 0.00937 0.00392 0.01294 2.86991 R6 4.14873 -0.00064 0.00000 0.00000 0.00000 4.14873 R7 4.48261 0.00369 0.09532 0.11101 0.20771 4.69032 R8 2.62376 0.00799 0.03012 0.00440 0.03504 2.65881 R9 2.05844 -0.00001 -0.00203 0.00154 -0.00049 2.05795 R10 2.85950 0.00144 0.01201 -0.00071 0.01091 2.87041 R11 4.15986 -0.00117 -0.00001 0.00000 0.00000 4.15986 R12 4.49695 0.00355 0.10629 0.10256 0.21022 4.70717 R13 2.05557 0.00021 0.00401 -0.00202 0.00199 2.05755 R14 2.07881 -0.00074 -0.01841 0.01024 -0.00817 2.07064 R15 2.07382 -0.00022 -0.01958 0.01125 -0.00843 2.06539 R16 2.93464 0.00010 0.02175 -0.00985 0.01139 2.94603 R17 4.39999 0.00181 0.06143 0.03130 0.09295 4.49293 R18 2.07876 -0.00067 -0.01848 0.01067 -0.00781 2.07095 R19 2.06922 0.00012 -0.02367 0.01927 -0.00440 2.06482 R20 2.02652 0.00174 0.00115 0.00804 0.00987 2.03639 R21 2.61962 0.00866 0.01101 0.03101 0.04271 2.66233 R22 2.65076 -0.00456 -0.01643 -0.00207 -0.01795 2.63281 R23 2.02690 0.00168 0.00119 0.00741 0.00905 2.03595 R24 2.65315 -0.00409 -0.01484 -0.00275 -0.01712 2.63603 R25 2.70974 -0.00347 -0.03392 0.00180 -0.03303 2.67671 R26 2.70694 -0.00302 -0.03668 0.00798 -0.02972 2.67722 R27 2.06776 0.00145 -0.00535 0.01266 0.00783 2.07559 R28 2.07031 0.00136 -0.00454 0.01098 0.00644 2.07675 A1 2.05710 -0.00008 -0.00575 0.00160 -0.00522 2.05188 A2 2.11865 -0.00140 -0.00744 -0.01070 -0.01805 2.10060 A3 2.08474 0.00133 0.00685 0.00970 0.01629 2.10103 A4 2.09105 -0.00003 -0.02227 0.00048 -0.02352 2.06753 A5 2.10890 -0.00127 -0.00704 -0.01925 -0.02872 2.08018 A6 1.70321 0.00275 0.04702 0.01106 0.05761 1.76082 A7 1.56523 0.00164 0.03256 0.01104 0.04538 1.61061 A8 2.00742 0.00034 0.00771 0.00598 0.01144 2.01886 A9 1.70599 0.00020 0.00388 0.01289 0.01672 1.72271 A10 1.38902 0.00100 0.01442 0.02111 0.03737 1.42639 A11 1.66697 -0.00072 0.00493 0.00709 0.01398 1.68094 A12 2.11403 -0.00024 0.00114 0.00180 0.00146 2.11548 A13 2.09096 -0.00001 -0.02244 0.00196 -0.02204 2.06892 A14 2.11050 -0.00116 -0.00640 -0.01721 -0.02588 2.08462 A15 1.70048 0.00266 0.04631 0.00995 0.05574 1.75622 A16 1.55855 0.00134 0.02748 0.01093 0.04051 1.59905 A17 2.00960 0.00024 0.00952 0.00189 0.00951 2.01911 A18 1.70456 0.00006 0.00123 0.01443 0.01554 1.72011 A19 1.39209 0.00101 0.01591 0.02153 0.03921 1.43130 A20 1.66210 -0.00051 0.00315 0.00888 0.01389 1.67599 A21 2.10924 0.00004 0.00012 0.00365 0.00169 2.11094 A22 2.05753 0.00008 -0.00568 0.00216 -0.00458 2.05296 A23 2.08422 0.00128 0.00655 0.01017 0.01633 2.10055 A24 2.11796 -0.00152 -0.00799 -0.01096 -0.01889 2.09907 A25 1.88232 0.00030 0.00449 0.00661 0.01150 1.89382 A26 1.90480 -0.00028 -0.01425 0.00914 -0.00555 1.89925 A27 1.96133 0.00012 -0.01269 0.00429 -0.00868 1.95265 A28 1.84461 0.00026 0.00014 0.00576 0.00604 1.85065 A29 1.91818 -0.00041 0.00644 -0.01240 -0.00628 1.91191 A30 1.94784 0.00003 0.01643 -0.01266 0.00411 1.95195 A31 2.17415 0.00048 0.00544 0.00116 0.00582 2.17997 A32 1.96014 0.00041 -0.01378 0.00657 -0.00795 1.95219 A33 1.88414 0.00034 0.00640 0.00225 0.00904 1.89317 A34 1.90387 -0.00032 -0.01531 0.01363 -0.00150 1.90237 A35 1.92220 -0.00060 0.01014 -0.01933 -0.00921 1.91299 A36 1.94835 -0.00014 0.01687 -0.01488 0.00225 1.95060 A37 1.84025 0.00032 -0.00388 0.01275 0.00862 1.84887 A38 1.87286 -0.00063 -0.00773 -0.00052 -0.00890 1.86396 A39 1.82143 0.00300 0.03460 0.01587 0.05018 1.87161 A40 2.27825 -0.00360 -0.05834 -0.02616 -0.08821 2.19005 A41 1.97006 0.00366 0.02329 0.00389 0.01455 1.98462 A42 1.91003 -0.00206 -0.00362 -0.01394 -0.01881 1.89123 A43 1.87698 -0.00076 -0.00503 -0.00224 -0.00785 1.86912 A44 1.82697 0.00326 0.03958 0.01275 0.05198 1.87896 A45 2.27639 -0.00340 -0.05883 -0.02658 -0.08907 2.18732 A46 1.90622 -0.00198 -0.00669 -0.00825 -0.01636 1.88986 A47 1.97241 0.00339 0.02606 -0.00257 0.01061 1.98302 A48 1.86356 0.00162 -0.00489 0.01983 0.01568 1.87924 A49 1.86304 0.00174 -0.00532 0.02125 0.01651 1.87955 A50 1.88048 0.00059 0.01945 -0.02129 -0.00373 1.87675 A51 1.90452 0.00053 0.00666 0.01154 0.01893 1.92345 A52 1.90789 0.00026 0.01614 -0.00732 0.00805 1.91593 A53 1.89798 0.00078 0.00081 0.02384 0.02522 1.92321 A54 1.90613 0.00030 0.01460 -0.00161 0.01239 1.91852 A55 1.96497 -0.00233 -0.05329 -0.00587 -0.05907 1.90589 A56 1.78140 -0.00105 0.00138 -0.00162 -0.00018 1.78122 D1 -2.95511 -0.00096 -0.01011 -0.01502 -0.02276 -2.97787 D2 0.61517 0.00153 0.05262 0.01785 0.06977 0.68494 D3 -1.14914 0.00097 0.01864 0.00725 0.02539 -1.12375 D4 -1.59745 0.00116 0.03039 0.01589 0.04767 -1.54979 D5 -0.04211 -0.00154 -0.04374 -0.01073 -0.05246 -0.09457 D6 -2.75502 0.00095 0.01899 0.02214 0.04007 -2.71495 D7 1.76385 0.00039 -0.01499 0.01153 -0.00430 1.75955 D8 1.31554 0.00058 -0.00324 0.02017 0.01797 1.33351 D9 0.00390 0.00004 0.00421 -0.00326 0.00089 0.00479 D10 2.91764 -0.00092 -0.03428 0.00183 -0.03379 2.88385 D11 -2.91368 0.00097 0.03875 -0.00472 0.03524 -2.87844 D12 0.00006 0.00002 0.00026 0.00036 0.00055 0.00062 D13 -0.59363 -0.00165 -0.05555 -0.01420 -0.06885 -0.66248 D14 1.52876 -0.00191 -0.04713 -0.03272 -0.07930 1.44946 D15 -2.76315 -0.00152 -0.05612 -0.00962 -0.06514 -2.82829 D16 2.95732 0.00079 0.01001 0.01810 0.02896 2.98628 D17 -1.20348 0.00053 0.01843 -0.00042 0.01851 -1.18497 D18 0.78780 0.00092 0.00943 0.02268 0.03267 0.82047 D19 1.19083 0.00086 0.00184 -0.00099 0.00069 1.19153 D20 -2.96996 0.00060 0.01026 -0.01951 -0.00976 -2.97972 D21 -0.97868 0.00099 0.00126 0.00359 0.00440 -0.97428 D22 1.33775 -0.00057 -0.01354 -0.01335 -0.02698 1.31077 D23 -2.82304 -0.00084 -0.00512 -0.03187 -0.03743 -2.86047 D24 -0.83176 -0.00045 -0.01412 -0.00877 -0.02327 -0.85504 D25 0.99894 -0.00118 -0.01873 -0.00455 -0.02285 0.97609 D26 3.02498 -0.00221 -0.00981 -0.00884 -0.01995 3.00502 D27 3.12155 -0.00049 -0.03031 0.00172 -0.02735 3.09420 D28 -1.13560 -0.00152 -0.02139 -0.00257 -0.02445 -1.16005 D29 -1.13315 -0.00026 -0.02081 0.01150 -0.00943 -1.14258 D30 0.89289 -0.00129 -0.01189 0.00722 -0.00654 0.88635 D31 2.94696 0.00087 0.00423 0.01945 0.02148 2.96844 D32 0.03785 0.00146 0.04187 0.01132 0.05130 0.08915 D33 -0.61278 -0.00163 -0.05253 -0.01696 -0.06880 -0.68159 D34 2.76130 -0.00104 -0.01489 -0.02509 -0.03899 2.72231 D35 1.14440 -0.00084 -0.02092 -0.00431 -0.02461 1.11978 D36 -1.76471 -0.00025 0.01672 -0.01244 0.00520 -1.75950 D37 1.58966 -0.00109 -0.03506 -0.01170 -0.04856 1.54110 D38 -1.31945 -0.00050 0.00258 -0.01983 -0.01874 -1.33818 D39 -1.54432 0.00168 0.03699 0.02835 0.06477 -1.47955 D40 2.74294 0.00136 0.04173 0.01344 0.05445 2.79739 D41 0.57256 0.00145 0.04017 0.02001 0.05922 0.63178 D42 1.19746 -0.00075 -0.02324 -0.00618 -0.02988 1.16759 D43 -0.79846 -0.00107 -0.01850 -0.02110 -0.04020 -0.83866 D44 -2.96884 -0.00098 -0.02006 -0.01452 -0.03543 -3.00427 D45 2.96035 -0.00089 -0.01861 0.01473 -0.00346 2.95689 D46 0.96443 -0.00121 -0.01387 -0.00019 -0.01378 0.95064 D47 -1.20595 -0.00112 -0.01543 0.00639 -0.00902 -1.21497 D48 2.81990 0.00070 0.00275 0.02412 0.02720 2.84710 D49 0.82397 0.00038 0.00749 0.00921 0.01688 0.84085 D50 -1.34641 0.00047 0.00593 0.01579 0.02165 -1.32476 D51 -1.01206 0.00079 0.00577 0.00816 0.01324 -0.99881 D52 -3.03797 0.00198 -0.00303 0.01672 0.01484 -3.02313 D53 -3.13357 0.00016 0.01831 0.00037 0.01735 -3.11622 D54 1.12370 0.00135 0.00950 0.00892 0.01895 1.14265 D55 1.12010 0.00000 0.00776 -0.00573 0.00186 1.12196 D56 -0.90581 0.00119 -0.00104 0.00282 0.00346 -0.90236 D57 -1.74884 0.00015 0.01738 0.01408 0.03223 -1.71661 D58 2.51411 -0.00020 0.01897 -0.00098 0.01838 2.53249 D59 0.42944 0.00012 0.00241 0.01736 0.01998 0.44942 D60 0.01384 0.00013 0.01040 -0.00389 0.00642 0.02027 D61 -2.08666 -0.00016 0.00434 0.00223 0.00651 -2.08015 D62 2.15851 -0.00009 -0.00710 0.00770 0.00030 2.15881 D63 2.11007 0.00031 0.01222 -0.00121 0.01101 2.12107 D64 0.00956 0.00003 0.00616 0.00490 0.01110 0.02066 D65 -2.02846 0.00009 -0.00529 0.01037 0.00488 -2.02357 D66 -2.13254 0.00039 0.02604 -0.00957 0.01700 -2.11554 D67 2.05014 0.00010 0.01997 -0.00346 0.01709 2.06723 D68 0.01212 0.00017 0.00853 0.00202 0.01088 0.02300 D69 1.22010 -0.00070 -0.00836 -0.01093 -0.01966 1.20044 D70 0.00781 0.00027 0.00761 -0.00210 0.00544 0.01326 D71 1.74825 0.00069 0.04755 0.06404 0.10572 1.85397 D72 -1.96538 -0.00217 -0.03274 -0.01177 -0.04306 -2.00844 D73 -1.73310 -0.00042 -0.03853 -0.06371 -0.09641 -1.82951 D74 0.00734 0.00000 0.00141 0.00243 0.00387 0.01121 D75 2.57689 -0.00286 -0.07888 -0.07338 -0.14491 2.43199 D76 1.97429 0.00245 0.04225 0.00938 0.05014 2.02443 D77 -2.56845 0.00286 0.08219 0.07551 0.15042 -2.41804 D78 0.00110 0.00000 0.00190 -0.00030 0.00164 0.00274 D79 1.96828 -0.00101 -0.01072 -0.02429 -0.03716 1.93112 D80 -2.71507 0.00361 0.07051 0.04305 0.11876 -2.59631 D81 -0.03155 -0.00090 -0.01755 -0.02553 -0.04350 -0.07505 D82 -1.97587 0.00101 0.00343 0.02586 0.03127 -1.94461 D83 0.02979 0.00089 0.01452 0.02601 0.04089 0.07068 D84 2.70717 -0.00350 -0.07426 -0.04373 -0.12314 2.58403 D85 -0.04878 -0.00148 -0.02544 -0.04081 -0.06755 -0.11633 D86 2.00912 0.00007 -0.01037 -0.01808 -0.02879 1.98033 D87 -2.11826 -0.00231 -0.06170 -0.02261 -0.08476 -2.20302 D88 0.04940 0.00149 0.02653 0.04070 0.06864 0.11805 D89 -2.01271 0.00012 0.00769 0.02584 0.03394 -1.97877 D90 2.12001 0.00230 0.06378 0.01888 0.08308 2.20309 D91 -1.55090 -0.00044 0.00168 -0.00064 0.00092 -1.54998 D92 0.49597 0.00099 0.02894 -0.00620 0.02246 0.51842 D93 2.61074 0.00040 0.01230 0.00445 0.01660 2.62734 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.181981 0.001800 NO RMS Displacement 0.039204 0.001200 NO Predicted change in Energy=-5.145063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117599 0.696501 -0.652295 2 6 0 1.123936 1.347419 0.101881 3 6 0 1.124757 -1.343010 0.100986 4 6 0 2.119561 -0.690403 -0.650056 5 1 0 2.694245 1.246742 -1.393985 6 1 0 1.009629 2.424777 -0.010161 7 1 0 1.007938 -2.419569 -0.014485 8 1 0 2.698414 -1.240978 -1.389855 9 6 0 0.716528 -0.777441 1.450323 10 1 0 1.411277 -1.153428 2.209659 11 1 0 -0.266004 -1.175223 1.716686 12 6 0 0.731920 0.781447 1.455551 13 1 0 1.449318 1.139609 2.202584 14 1 0 -0.236440 1.195144 1.747143 15 6 0 -0.684180 -0.699952 -0.976023 16 1 0 -0.449849 -1.315495 -1.828928 17 6 0 -0.688005 0.708804 -0.960606 18 1 0 -0.466182 1.341615 -1.803864 19 8 0 -1.787665 1.135252 -0.215817 20 8 0 -1.781639 -1.149793 -0.245067 21 6 0 -2.420134 -0.015759 0.314749 22 1 0 -2.326522 -0.029628 1.409019 23 1 0 -3.485004 -0.013387 0.043119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407069 0.000000 3 C 2.390140 2.690429 0.000000 4 C 1.386907 2.389435 1.406981 0.000000 5 H 1.088756 2.171088 3.377136 2.153189 0.000000 6 H 2.151016 1.089183 3.771183 3.368347 2.478037 7 H 3.368686 3.770570 1.089018 2.151667 4.264796 8 H 2.152944 3.376989 2.170118 1.088809 2.487727 9 C 2.925151 2.549373 1.518957 2.527384 4.012327 10 H 3.480217 3.283219 2.136478 2.982286 4.515869 11 H 3.846686 3.302007 2.138424 3.395209 4.930038 12 C 2.523953 1.518691 2.549997 2.919841 3.490999 13 H 2.965346 2.135887 3.268860 3.454812 3.807444 14 H 3.398153 2.140256 3.317365 3.853906 4.296308 15 C 3.147197 2.936476 2.201301 2.822643 3.921489 16 H 3.467619 3.646359 2.490926 2.895229 4.079162 17 C 2.822520 2.195413 2.936499 3.152245 3.452074 18 H 2.901414 2.482010 3.656057 3.485174 3.188307 19 O 3.953999 2.936557 3.837232 4.334513 4.635519 20 O 4.333439 3.846922 2.933296 3.948977 5.205472 21 C 4.693986 3.803156 3.791245 4.689864 5.538100 22 H 4.952423 3.938341 3.917556 4.944094 5.890166 23 H 5.690052 4.805993 4.798035 5.687705 6.468100 6 7 8 9 10 6 H 0.000000 7 H 4.844348 0.000000 8 H 4.265361 2.477585 0.000000 9 C 3.531730 2.219723 3.494188 0.000000 10 H 4.229949 2.590871 3.823727 1.095734 0.000000 11 H 4.191568 2.483602 4.294496 1.092955 1.748362 12 C 2.219452 3.533227 4.006699 1.558972 2.184936 13 H 2.596386 4.216392 4.486987 2.185853 2.293363 14 H 2.480484 4.209270 4.938503 2.210733 2.905973 15 C 3.683180 2.597094 3.450494 2.802703 3.839941 16 H 4.407678 2.576106 3.179606 3.521850 4.449746 17 C 2.594200 3.682130 3.931124 3.161363 4.233849 18 H 2.562934 4.418304 4.105588 4.059425 5.085121 19 O 3.087074 4.526885 5.210541 3.564464 4.621063 20 O 4.541355 3.073636 4.624903 3.042012 4.027457 21 C 4.221973 4.199806 5.532302 3.421744 4.423198 22 H 4.378137 4.342442 5.878013 3.133861 3.984356 23 H 5.113630 5.097014 6.464908 4.496317 5.474226 11 12 13 14 15 11 H 0.000000 12 C 2.211923 0.000000 13 H 2.921793 1.095900 0.000000 14 H 2.370747 1.092654 1.747080 0.000000 15 C 2.766123 3.180006 4.247275 3.347760 0.000000 16 H 3.553147 4.072045 5.087972 4.374601 1.077614 17 C 3.300839 2.803441 3.841811 2.787892 1.408846 18 H 4.332300 3.517531 4.445399 3.561445 2.213785 19 O 3.374658 3.044169 4.040636 2.502619 2.272348 20 O 2.479168 3.597189 4.655259 3.443149 1.393222 21 C 2.819585 3.445637 4.457740 2.878639 2.268865 22 H 2.377558 3.164503 4.031603 2.445984 2.972380 23 H 3.809547 4.517651 5.508195 3.862307 3.058534 16 17 18 19 20 16 H 0.000000 17 C 2.215511 0.000000 18 H 2.657279 1.077377 0.000000 19 O 3.224599 1.394927 2.076246 0.000000 20 O 2.075991 2.272095 3.219843 2.285240 0.000000 21 C 3.188524 2.269756 3.185736 1.416455 1.416722 22 H 3.957228 2.974078 3.957751 2.070605 2.070668 23 H 3.796341 3.058141 3.789547 2.065763 2.067829 21 22 23 21 C 0.000000 22 H 1.098354 0.000000 23 H 1.098971 1.791097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111367 0.671820 -0.725225 2 6 0 1.141722 1.342982 0.042350 3 6 0 1.127498 -1.346933 0.092946 4 6 0 2.105644 -0.714777 -0.696485 5 1 0 2.671187 1.204355 -1.492297 6 1 0 1.030499 2.418694 -0.087238 7 1 0 1.001645 -2.424760 0.001237 8 1 0 2.661573 -1.282817 -1.440648 9 6 0 0.758392 -0.753365 1.441526 10 1 0 1.470940 -1.119086 2.189293 11 1 0 -0.218930 -1.140027 1.741333 12 6 0 0.782621 0.805218 1.416497 13 1 0 1.521583 1.173128 2.137313 14 1 0 -0.175333 1.230267 1.725608 15 6 0 -0.705771 -0.713444 -0.947988 16 1 0 -0.497602 -1.346490 -1.794847 17 6 0 -0.701319 0.695348 -0.959451 18 1 0 -0.498427 1.310667 -1.820239 19 8 0 -1.778425 1.142551 -0.194158 20 8 0 -1.785936 -1.142631 -0.179801 21 6 0 -2.403005 0.005696 0.374880 22 1 0 -2.280460 0.012042 1.466358 23 1 0 -3.474679 0.009393 0.131495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9317825 1.0357414 0.9704861 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.6306879202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002508 -0.006652 0.000533 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491667302 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0094 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 0.000101344 0.000364880 -0.001613441 2 6 -0.013643660 -0.001294006 -0.006146626 3 6 -0.013692466 0.001733964 -0.006446632 4 6 -0.000033869 -0.000546006 -0.001786999 5 1 0.000708146 -0.000006132 0.001044671 6 1 0.001434280 0.000351463 0.001871699 7 1 0.001562843 -0.000459853 0.001958695 8 1 0.000712208 0.000006534 0.001034773 9 6 0.001352749 0.000741820 -0.002346191 10 1 0.001181762 -0.000498713 0.000964935 11 1 -0.001353379 -0.000270558 0.001037019 12 6 0.000935574 -0.000844932 -0.002083860 13 1 0.001363839 0.000314117 0.000754218 14 1 -0.001783568 0.000182108 0.000790103 15 6 0.013238759 -0.010466099 0.009166258 16 1 -0.001583930 0.000056525 -0.002557937 17 6 0.013005304 0.010657673 0.009113666 18 1 -0.001657297 0.000156926 -0.002765902 19 8 0.000702004 0.003031283 -0.002242745 20 8 -0.000186746 -0.003264790 -0.001931515 21 6 -0.003505677 0.000267413 0.002533546 22 1 0.001338462 0.000014280 0.000437262 23 1 -0.000196679 -0.000227897 -0.000784997 ------------------------------------------------------------------- Cartesian Forces: Max 0.013692466 RMS 0.004356683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009391498 RMS 0.001488300 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.86D-03 DEPred=-5.15D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 8.4853D-01 1.7796D+00 Trust test= 1.14D+00 RLast= 5.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00843 0.01102 0.01706 0.01885 0.02181 Eigenvalues --- 0.02261 0.02455 0.02629 0.02710 0.03004 Eigenvalues --- 0.03264 0.04181 0.04248 0.04407 0.04734 Eigenvalues --- 0.04834 0.05740 0.05940 0.06415 0.06703 Eigenvalues --- 0.07273 0.07565 0.07766 0.07919 0.07954 Eigenvalues --- 0.08352 0.08828 0.09855 0.10068 0.10668 Eigenvalues --- 0.10814 0.12271 0.12376 0.14456 0.15522 Eigenvalues --- 0.15541 0.16316 0.18840 0.24437 0.27175 Eigenvalues --- 0.27877 0.29832 0.31053 0.31741 0.32228 Eigenvalues --- 0.32524 0.32606 0.32838 0.33417 0.34086 Eigenvalues --- 0.34752 0.34760 0.34919 0.35348 0.35382 Eigenvalues --- 0.36665 0.39964 0.41191 0.44289 0.44735 Eigenvalues --- 0.473861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68521717D-04 EMin= 8.43390541D-03 Quartic linear search produced a step of 0.20663. Iteration 1 RMS(Cart)= 0.01464593 RMS(Int)= 0.00051542 Iteration 2 RMS(Cart)= 0.00022996 RMS(Int)= 0.00045068 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00045068 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00002464 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002536 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65897 0.00130 0.00720 0.00373 0.01100 2.66997 R2 2.62088 0.00117 -0.00687 0.00512 -0.00158 2.61929 R3 2.05745 -0.00034 0.00040 -0.00091 -0.00051 2.05694 R4 2.05826 0.00000 -0.00004 -0.00020 -0.00024 2.05802 R5 2.86991 -0.00037 0.00267 -0.00240 0.00019 2.87010 R6 4.14873 -0.00939 0.00000 0.00000 0.00000 4.14873 R7 4.69032 -0.00236 0.04292 0.04006 0.08324 4.77356 R8 2.65881 0.00113 0.00724 0.00337 0.01069 2.66950 R9 2.05795 0.00008 -0.00010 0.00010 0.00000 2.05795 R10 2.87041 -0.00072 0.00225 -0.00347 -0.00131 2.86910 R11 4.15986 -0.00878 0.00000 0.00000 0.00000 4.15986 R12 4.70717 -0.00240 0.04344 0.03264 0.07636 4.78353 R13 2.05755 -0.00033 0.00041 -0.00088 -0.00047 2.05708 R14 2.07064 0.00159 -0.00169 0.00469 0.00300 2.07364 R15 2.06539 0.00057 -0.00174 0.00406 0.00232 2.06770 R16 2.94603 0.00022 0.00235 0.00062 0.00285 2.94889 R17 4.49293 -0.00130 0.01921 0.00527 0.02459 4.51752 R18 2.07095 0.00151 -0.00161 0.00435 0.00274 2.07369 R19 2.06482 0.00186 -0.00091 0.00467 0.00376 2.06858 R20 2.03639 0.00253 0.00204 0.00433 0.00655 2.04295 R21 2.66233 0.00843 0.00883 0.01659 0.02571 2.68804 R22 2.63281 0.00123 -0.00371 0.00238 -0.00119 2.63161 R23 2.03595 0.00271 0.00187 0.00492 0.00700 2.04295 R24 2.63603 -0.00003 -0.00354 0.00025 -0.00317 2.63286 R25 2.67671 0.00355 -0.00682 0.01026 0.00318 2.67989 R26 2.67722 0.00404 -0.00614 0.00906 0.00261 2.67982 R27 2.07559 0.00010 0.00162 0.00202 0.00380 2.07939 R28 2.07675 0.00038 0.00133 0.00019 0.00152 2.07827 A1 2.05188 0.00010 -0.00108 0.00257 0.00130 2.05318 A2 2.10060 0.00003 -0.00373 0.00292 -0.00080 2.09980 A3 2.10103 0.00004 0.00337 -0.00039 0.00292 2.10395 A4 2.06753 0.00044 -0.00486 0.00426 -0.00111 2.06642 A5 2.08018 -0.00096 -0.00593 -0.00733 -0.01365 2.06653 A6 1.76082 0.00002 0.01190 -0.00334 0.00849 1.76931 A7 1.61061 -0.00051 0.00938 -0.00212 0.00765 1.61826 A8 2.01886 -0.00001 0.00236 -0.00339 -0.00162 2.01724 A9 1.72271 0.00056 0.00346 0.01227 0.01561 1.73832 A10 1.42639 0.00038 0.00772 0.01640 0.02454 1.45093 A11 1.68094 0.00048 0.00289 0.00399 0.00734 1.68829 A12 2.11548 0.00145 0.00030 0.00170 0.00151 2.11699 A13 2.06892 0.00047 -0.00456 0.00360 -0.00146 2.06745 A14 2.08462 -0.00072 -0.00535 -0.00681 -0.01256 2.07206 A15 1.75622 -0.00008 0.01152 -0.00261 0.00885 1.76506 A16 1.59905 -0.00044 0.00837 0.00047 0.00925 1.60830 A17 2.01911 -0.00035 0.00196 -0.00360 -0.00215 2.01696 A18 1.72011 0.00080 0.00321 0.01390 0.01699 1.73710 A19 1.43130 0.00055 0.00810 0.01568 0.02418 1.45548 A20 1.67599 0.00051 0.00287 0.00265 0.00594 1.68193 A21 2.11094 0.00136 0.00035 0.00032 0.00018 2.11112 A22 2.05296 0.00002 -0.00095 0.00229 0.00116 2.05411 A23 2.10055 0.00004 0.00337 -0.00002 0.00328 2.10383 A24 2.09907 0.00014 -0.00390 0.00353 -0.00039 2.09868 A25 1.89382 -0.00036 0.00238 -0.00284 -0.00040 1.89343 A26 1.89925 0.00040 -0.00115 0.00272 0.00144 1.90069 A27 1.95265 0.00042 -0.00179 0.00410 0.00228 1.95494 A28 1.85065 -0.00010 0.00125 0.00114 0.00246 1.85312 A29 1.91191 0.00015 -0.00130 0.00032 -0.00101 1.91090 A30 1.95195 -0.00053 0.00085 -0.00557 -0.00468 1.94727 A31 2.17997 -0.00071 0.00120 -0.00455 -0.00355 2.17643 A32 1.95219 0.00062 -0.00164 0.00396 0.00217 1.95435 A33 1.89317 -0.00058 0.00187 -0.00548 -0.00353 1.88964 A34 1.90237 0.00043 -0.00031 0.00467 0.00436 1.90673 A35 1.91299 -0.00016 -0.00190 -0.00153 -0.00340 1.90959 A36 1.95060 -0.00056 0.00047 -0.00266 -0.00215 1.94845 A37 1.84887 0.00023 0.00178 0.00074 0.00249 1.85136 A38 1.86396 -0.00004 -0.00184 0.00108 -0.00090 1.86307 A39 1.87161 0.00061 0.01037 0.00377 0.01407 1.88568 A40 2.19005 -0.00127 -0.01823 -0.00767 -0.02701 2.16303 A41 1.98462 -0.00028 0.00301 -0.00965 -0.00961 1.97500 A42 1.89123 -0.00052 -0.00389 0.00162 -0.00256 1.88866 A43 1.86912 -0.00010 -0.00162 -0.00021 -0.00195 1.86718 A44 1.87896 0.00026 0.01074 0.00277 0.01342 1.89238 A45 2.18732 -0.00137 -0.01840 -0.00617 -0.02576 2.16156 A46 1.88986 -0.00030 -0.00338 -0.00027 -0.00397 1.88589 A47 1.98302 -0.00037 0.00219 -0.01065 -0.01150 1.97153 A48 1.87924 0.00046 0.00324 -0.00223 0.00106 1.88029 A49 1.87955 -0.00010 0.00341 -0.00392 -0.00047 1.87909 A50 1.87675 0.00041 -0.00077 0.00329 0.00210 1.87886 A51 1.92345 -0.00013 0.00391 -0.00391 0.00013 1.92357 A52 1.91593 -0.00044 0.00166 -0.00097 0.00071 1.91664 A53 1.92321 0.00003 0.00521 -0.00187 0.00344 1.92665 A54 1.91852 -0.00050 0.00256 -0.00570 -0.00307 1.91545 A55 1.90589 0.00062 -0.01221 0.00893 -0.00325 1.90264 A56 1.78122 -0.00094 -0.00004 0.00989 0.00991 1.79113 D1 -2.97787 -0.00091 -0.00470 -0.01375 -0.01810 -2.99597 D2 0.68494 0.00019 0.01442 0.00057 0.01482 0.69975 D3 -1.12375 -0.00007 0.00525 0.00034 0.00548 -1.11827 D4 -1.54979 -0.00077 0.00985 0.00361 0.01397 -1.53581 D5 -0.09457 -0.00021 -0.01084 0.00794 -0.00264 -0.09721 D6 -2.71495 0.00089 0.00828 0.02226 0.03027 -2.68468 D7 1.75955 0.00062 -0.00089 0.02202 0.02093 1.78048 D8 1.33351 -0.00007 0.00371 0.02530 0.02943 1.36294 D9 0.00479 -0.00020 0.00018 -0.00249 -0.00230 0.00250 D10 2.88385 0.00065 -0.00698 0.02244 0.01527 2.89912 D11 -2.87844 -0.00090 0.00728 -0.02469 -0.01722 -2.89565 D12 0.00062 -0.00004 0.00011 0.00024 0.00035 0.00097 D13 -0.66248 -0.00008 -0.01423 0.00155 -0.01251 -0.67499 D14 1.44946 -0.00028 -0.01639 -0.00153 -0.01775 1.43171 D15 -2.82829 -0.00009 -0.01346 -0.00112 -0.01440 -2.84268 D16 2.98628 0.00086 0.00598 0.01322 0.01921 3.00549 D17 -1.18497 0.00066 0.00383 0.01014 0.01398 -1.17099 D18 0.82047 0.00084 0.00675 0.01054 0.01733 0.83780 D19 1.19153 -0.00003 0.00014 -0.00197 -0.00192 1.18960 D20 -2.97972 -0.00023 -0.00202 -0.00505 -0.00716 -2.98688 D21 -0.97428 -0.00004 0.00091 -0.00465 -0.00381 -0.97809 D22 1.31077 -0.00042 -0.00557 -0.00664 -0.01233 1.29844 D23 -2.86047 -0.00062 -0.00773 -0.00972 -0.01756 -2.87804 D24 -0.85504 -0.00043 -0.00481 -0.00931 -0.01421 -0.86925 D25 0.97609 0.00017 -0.00472 0.00270 -0.00189 0.97420 D26 3.00502 -0.00009 -0.00412 0.00367 -0.00077 3.00425 D27 3.09420 0.00082 -0.00565 0.01013 0.00471 3.09891 D28 -1.16005 0.00055 -0.00505 0.01110 0.00582 -1.15423 D29 -1.14258 0.00104 -0.00195 0.01004 0.00810 -1.13448 D30 0.88635 0.00077 -0.00135 0.01101 0.00922 0.89557 D31 2.96844 0.00116 0.00444 0.01732 0.02143 2.98987 D32 0.08915 0.00032 0.01060 -0.00703 0.00334 0.09249 D33 -0.68159 -0.00023 -0.01422 0.00181 -0.01225 -0.69383 D34 2.72231 -0.00107 -0.00806 -0.02254 -0.03034 2.69197 D35 1.11978 0.00009 -0.00509 0.00112 -0.00386 1.11593 D36 -1.75950 -0.00075 0.00108 -0.02322 -0.02195 -1.78145 D37 1.54110 0.00080 -0.01003 -0.00062 -0.01117 1.52993 D38 -1.33818 -0.00004 -0.00387 -0.02497 -0.02926 -1.36745 D39 -1.47955 0.00038 0.01338 -0.00016 0.01306 -1.46649 D40 2.79739 0.00048 0.01125 -0.00143 0.00960 2.80699 D41 0.63178 0.00058 0.01224 0.00092 0.01298 0.64475 D42 1.16759 -0.00074 -0.00617 -0.01318 -0.01936 1.14823 D43 -0.83866 -0.00064 -0.00831 -0.01445 -0.02282 -0.86148 D44 -3.00427 -0.00053 -0.00732 -0.01210 -0.01944 -3.02371 D45 2.95689 0.00036 -0.00072 0.00312 0.00246 2.95935 D46 0.95064 0.00046 -0.00285 0.00185 -0.00100 0.94964 D47 -1.21497 0.00056 -0.00186 0.00420 0.00238 -1.21259 D48 2.84710 0.00048 0.00562 0.00484 0.01057 2.85767 D49 0.84085 0.00059 0.00349 0.00357 0.00710 0.84796 D50 -1.32476 0.00069 0.00447 0.00593 0.01049 -1.31428 D51 -0.99881 0.00021 0.00274 0.00558 0.00817 -0.99064 D52 -3.02313 0.00053 0.00307 0.00135 0.00468 -3.01845 D53 -3.11622 -0.00052 0.00359 -0.00180 0.00155 -3.11467 D54 1.14265 -0.00020 0.00392 -0.00603 -0.00194 1.14071 D55 1.12196 -0.00042 0.00038 -0.00141 -0.00109 1.12086 D56 -0.90236 -0.00010 0.00071 -0.00564 -0.00458 -0.90694 D57 -1.71661 -0.00036 0.00666 0.00825 0.01509 -1.70152 D58 2.53249 -0.00008 0.00380 0.00962 0.01354 2.54604 D59 0.44942 0.00010 0.00413 0.01162 0.01583 0.46526 D60 0.02027 -0.00026 0.00133 -0.00189 -0.00055 0.01971 D61 -2.08015 0.00018 0.00135 0.00347 0.00477 -2.07538 D62 2.15881 0.00033 0.00006 0.00513 0.00513 2.16393 D63 2.12107 -0.00035 0.00227 -0.00260 -0.00025 2.12082 D64 0.02066 0.00009 0.00229 0.00276 0.00507 0.02573 D65 -2.02357 0.00025 0.00101 0.00443 0.00543 -2.01814 D66 -2.11554 -0.00070 0.00351 -0.00436 -0.00067 -2.11621 D67 2.06723 -0.00026 0.00353 0.00100 0.00465 2.07188 D68 0.02300 -0.00010 0.00225 0.00267 0.00501 0.02801 D69 1.20044 -0.00039 -0.00406 -0.00172 -0.00586 1.19458 D70 0.01326 -0.00023 0.00112 -0.00481 -0.00370 0.00956 D71 1.85397 0.00255 0.02185 0.01974 0.04039 1.89437 D72 -2.00844 -0.00033 -0.00890 -0.00780 -0.01635 -2.02479 D73 -1.82951 -0.00275 -0.01992 -0.02442 -0.04316 -1.87266 D74 0.01121 0.00004 0.00080 0.00013 0.00094 0.01215 D75 2.43199 -0.00285 -0.02994 -0.02741 -0.05581 2.37618 D76 2.02443 0.00021 0.01036 0.00091 0.01094 2.03537 D77 -2.41804 0.00299 0.03108 0.02546 0.05503 -2.36300 D78 0.00274 0.00011 0.00034 -0.00208 -0.00171 0.00102 D79 1.93112 -0.00027 -0.00768 -0.00100 -0.00911 1.92201 D80 -2.59631 0.00273 0.02454 0.01685 0.04194 -2.55437 D81 -0.07505 -0.00027 -0.00899 -0.00498 -0.01400 -0.08905 D82 -1.94461 0.00027 0.00646 0.00728 0.01414 -1.93047 D83 0.07068 0.00013 0.00845 0.00833 0.01677 0.08745 D84 2.58403 -0.00284 -0.02544 -0.01423 -0.04012 2.54391 D85 -0.11633 -0.00036 -0.01396 -0.01168 -0.02579 -0.14212 D86 1.98033 -0.00016 -0.00595 -0.01421 -0.02025 1.96008 D87 -2.20302 0.00024 -0.01751 -0.00623 -0.02375 -2.22677 D88 0.11805 0.00039 0.01418 0.01026 0.02460 0.14265 D89 -1.97877 0.00029 0.00701 0.01408 0.02115 -1.95761 D90 2.20309 -0.00017 0.01717 0.00782 0.02496 2.22805 D91 -1.54998 -0.00061 0.00019 -0.00545 -0.00523 -1.55521 D92 0.51842 -0.00017 0.00464 -0.00497 -0.00042 0.51800 D93 2.62734 -0.00038 0.00343 -0.00749 -0.00413 2.62321 Item Value Threshold Converged? Maximum Force 0.007165 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.073143 0.001800 NO RMS Displacement 0.014715 0.001200 NO Predicted change in Energy=-6.007335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123618 0.696920 -0.645988 2 6 0 1.118440 1.351126 0.100928 3 6 0 1.121390 -1.346853 0.099082 4 6 0 2.125746 -0.689149 -0.645392 5 1 0 2.717765 1.250743 -1.370607 6 1 0 1.018451 2.430908 0.000353 7 1 0 1.021171 -2.426235 -0.005082 8 1 0 2.722378 -1.241694 -1.369056 9 6 0 0.725518 -0.779536 1.450587 10 1 0 1.428735 -1.154602 2.204859 11 1 0 -0.256889 -1.174314 1.726736 12 6 0 0.739115 0.780877 1.456529 13 1 0 1.468260 1.136428 2.195518 14 1 0 -0.228071 1.191793 1.763037 15 6 0 -0.690864 -0.707340 -0.974461 16 1 0 -0.488552 -1.302776 -1.853814 17 6 0 -0.694051 0.715054 -0.962145 18 1 0 -0.504887 1.325210 -1.834303 19 8 0 -1.803463 1.138049 -0.233159 20 8 0 -1.797543 -1.151309 -0.255114 21 6 0 -2.428887 -0.013579 0.308793 22 1 0 -2.326365 -0.021860 1.404339 23 1 0 -3.497515 -0.014617 0.048917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412888 0.000000 3 C 2.395120 2.697981 0.000000 4 C 1.386070 2.394656 1.412639 0.000000 5 H 1.088487 2.175622 3.384657 2.153974 0.000000 6 H 2.155427 1.089057 3.780453 3.373106 2.481932 7 H 3.373462 3.780100 1.089018 2.155819 4.273554 8 H 2.153964 3.384698 2.174776 1.088561 2.492441 9 C 2.920655 2.552584 1.518265 2.522288 4.006272 10 H 3.469628 3.286560 2.136754 2.970926 4.497915 11 H 3.846836 3.303426 2.139785 3.396959 4.931835 12 C 2.518824 1.518791 2.552651 2.915783 3.482604 13 H 2.949036 2.134426 3.268339 3.440317 3.780420 14 H 3.402755 2.145014 3.321824 3.857321 4.301296 15 C 3.162459 2.944031 2.201303 2.835826 3.950920 16 H 3.504434 3.666965 2.531336 2.944721 4.127277 17 C 2.835409 2.195412 2.945079 3.165971 3.477685 18 H 2.952267 2.526060 3.677320 3.520140 3.256692 19 O 3.973284 2.948649 3.852258 4.352847 4.663474 20 O 4.352498 3.859002 2.946840 3.969649 5.234710 21 C 4.705498 3.806462 3.798166 4.702292 5.559399 22 H 4.952054 3.930732 3.917438 4.946511 5.896023 23 H 5.708442 4.814041 4.807458 5.705973 6.499684 6 7 8 9 10 6 H 0.000000 7 H 4.857148 0.000000 8 H 4.273950 2.481465 0.000000 9 C 3.534959 2.217657 3.485889 0.000000 10 H 4.228955 2.582053 3.801837 1.097322 0.000000 11 H 4.195774 2.489967 4.297034 1.094182 1.752233 12 C 2.218351 3.535736 4.001006 1.560483 2.186699 13 H 2.587809 4.211305 4.464802 2.185750 2.291389 14 H 2.489233 4.216275 4.943381 2.212034 2.906163 15 C 3.704136 2.612539 3.477277 2.809307 3.847183 16 H 4.432764 2.638037 3.247890 3.559047 4.491189 17 C 2.608299 3.704815 3.958083 3.173366 4.246380 18 H 2.628515 4.443900 4.149782 4.090765 5.118906 19 O 3.112750 4.553537 5.238003 3.592754 4.652664 20 O 4.563701 3.103724 4.656041 3.068138 4.057136 21 C 4.237310 4.221650 5.555085 3.441025 4.447274 22 H 4.378932 4.355857 5.888083 3.144870 4.003088 23 H 5.135845 5.122240 6.496417 4.514841 5.496871 11 12 13 14 15 11 H 0.000000 12 C 2.210838 0.000000 13 H 2.921544 1.097348 0.000000 14 H 2.366561 1.094645 1.751469 0.000000 15 C 2.775403 3.188940 4.255591 3.363744 0.000000 16 H 3.590336 4.099652 5.116240 4.401402 1.081082 17 C 3.315252 2.812166 3.850192 2.805536 1.422450 18 H 4.357766 3.559974 4.490925 3.610441 2.214763 19 O 3.402954 3.073649 4.074634 2.543530 2.278786 20 O 2.510353 3.619074 4.680257 3.467896 1.392590 21 C 2.841732 3.461891 4.479955 2.900231 2.269089 22 H 2.390569 3.169271 4.045587 2.450399 2.967058 23 H 3.829050 4.534668 5.530978 3.883670 3.066669 16 17 18 19 20 16 H 0.000000 17 C 2.215613 0.000000 18 H 2.628109 1.081080 0.000000 19 O 3.211408 1.393248 2.070022 0.000000 20 O 2.071773 2.280547 3.209041 2.289471 0.000000 21 C 3.178647 2.270648 3.176002 1.418137 1.418102 22 H 3.953969 2.967783 3.952364 2.073696 2.075835 23 H 3.785974 3.068237 3.781201 2.068337 2.067464 21 22 23 21 C 0.000000 22 H 1.100364 0.000000 23 H 1.099774 1.791316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114344 0.677886 -0.729593 2 6 0 1.138638 1.347042 0.042728 3 6 0 1.128413 -1.350712 0.076217 4 6 0 2.109756 -0.708050 -0.710867 5 1 0 2.685903 1.219111 -1.481391 6 1 0 1.040498 2.425946 -0.068528 7 1 0 1.019428 -2.430806 -0.010261 8 1 0 2.678455 -1.273085 -1.447264 9 6 0 0.782017 -0.763835 1.432945 10 1 0 1.508927 -1.132822 2.167496 11 1 0 -0.192219 -1.149782 1.747813 12 6 0 0.803392 0.796429 1.417923 13 1 0 1.559239 1.157652 2.126715 14 1 0 -0.150673 1.216411 1.752025 15 6 0 -0.716560 -0.715555 -0.942795 16 1 0 -0.547505 -1.323402 -1.820679 17 6 0 -0.712410 0.706876 -0.949059 18 1 0 -0.550390 1.304666 -1.835135 19 8 0 -1.794027 1.145165 -0.188041 20 8 0 -1.799990 -1.144284 -0.180117 21 6 0 -2.406031 0.003992 0.390137 22 1 0 -2.265934 0.009365 1.481533 23 1 0 -3.482956 0.005258 0.167131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9274926 1.0276143 0.9621209 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.9606755825 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002907 -0.003313 -0.000285 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492454635 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0096 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 -0.001169266 -0.000890639 -0.001642444 2 6 -0.015444760 -0.003882235 -0.008211269 3 6 -0.015154483 0.004036557 -0.008624037 4 6 -0.001085076 0.000779574 -0.001531202 5 1 0.000647525 -0.000147250 0.000715103 6 1 0.001006526 0.000219894 0.001346019 7 1 0.001057645 -0.000239433 0.001347680 8 1 0.000643441 0.000172455 0.000722263 9 6 0.000240750 0.001067019 -0.001049372 10 1 0.000331486 -0.000225611 0.000381137 11 1 -0.000625659 -0.000292006 0.000975305 12 6 0.000430750 -0.000891670 -0.000832570 13 1 0.000410048 0.000241077 0.000374091 14 1 -0.000644350 -0.000098498 0.000368034 15 6 0.015986375 -0.006744765 0.007992761 16 1 -0.000204813 0.000230419 -0.000463300 17 6 0.015514699 0.006526107 0.007973126 18 1 0.000018322 -0.000266985 -0.000615852 19 8 -0.000118874 0.001397614 -0.000570221 20 8 0.000040682 -0.001197265 -0.000692539 21 6 -0.004153188 0.000340139 0.003623154 22 1 0.001682164 -0.000188058 -0.000796876 23 1 0.000590056 0.000053562 -0.000788993 ------------------------------------------------------------------- Cartesian Forces: Max 0.015986375 RMS 0.004530903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011808370 RMS 0.001566913 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.87D-04 DEPred=-6.01D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.4270D+00 6.6220D-01 Trust test= 1.31D+00 RLast= 2.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00845 0.01095 0.01326 0.01886 0.02176 Eigenvalues --- 0.02276 0.02514 0.02658 0.02718 0.03001 Eigenvalues --- 0.03272 0.04198 0.04287 0.04454 0.04728 Eigenvalues --- 0.04888 0.05746 0.05928 0.06371 0.06543 Eigenvalues --- 0.07240 0.07274 0.07776 0.07821 0.07964 Eigenvalues --- 0.08337 0.08744 0.09706 0.10058 0.10446 Eigenvalues --- 0.10853 0.12163 0.12380 0.14554 0.15573 Eigenvalues --- 0.15602 0.16364 0.18835 0.24446 0.27201 Eigenvalues --- 0.27924 0.29801 0.31138 0.31392 0.31998 Eigenvalues --- 0.32524 0.32532 0.32771 0.33308 0.34161 Eigenvalues --- 0.34741 0.34758 0.34836 0.35347 0.35361 Eigenvalues --- 0.36472 0.39927 0.40977 0.43350 0.44289 Eigenvalues --- 0.475991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03176245D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44178 -0.44178 Iteration 1 RMS(Cart)= 0.00902115 RMS(Int)= 0.00014098 Iteration 2 RMS(Cart)= 0.00009002 RMS(Int)= 0.00010783 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010783 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66997 0.00003 0.00486 0.00042 0.00528 2.67526 R2 2.61929 -0.00134 -0.00070 -0.00368 -0.00435 2.61494 R3 2.05694 -0.00020 -0.00022 -0.00043 -0.00066 2.05628 R4 2.05802 0.00000 -0.00011 -0.00007 -0.00017 2.05784 R5 2.87010 -0.00009 0.00008 -0.00006 -0.00002 2.87008 R6 4.14873 -0.01181 0.00000 0.00000 0.00000 4.14873 R7 4.77356 -0.00462 0.03678 0.00131 0.03814 4.81170 R8 2.66950 -0.00012 0.00472 0.00038 0.00512 2.67462 R9 2.05795 0.00001 0.00000 -0.00008 -0.00008 2.05787 R10 2.86910 -0.00026 -0.00058 -0.00001 -0.00060 2.86850 R11 4.15986 -0.01103 0.00000 0.00000 0.00000 4.15986 R12 4.78353 -0.00459 0.03374 -0.00055 0.03328 4.81681 R13 2.05708 -0.00021 -0.00021 -0.00052 -0.00073 2.05635 R14 2.07364 0.00055 0.00133 0.00060 0.00193 2.07556 R15 2.06770 -0.00054 0.00102 0.00074 0.00178 2.06949 R16 2.94889 -0.00099 0.00126 -0.00365 -0.00246 2.94643 R17 4.51752 -0.00198 0.01086 -0.01128 -0.00036 4.51716 R18 2.07369 0.00060 0.00121 0.00089 0.00210 2.07578 R19 2.06858 0.00064 0.00166 0.00046 0.00213 2.07071 R20 2.04295 0.00210 0.00290 0.00014 0.00307 2.04602 R21 2.68804 0.00340 0.01136 0.00177 0.01323 2.70127 R22 2.63161 0.00182 -0.00053 0.00335 0.00284 2.63446 R23 2.04295 0.00217 0.00309 0.00035 0.00351 2.04646 R24 2.63286 0.00133 -0.00140 0.00387 0.00248 2.63534 R25 2.67989 0.00177 0.00140 0.00369 0.00504 2.68493 R26 2.67982 0.00292 0.00115 0.00484 0.00589 2.68571 R27 2.07939 -0.00130 0.00168 -0.00238 -0.00066 2.07873 R28 2.07827 -0.00039 0.00067 -0.00226 -0.00159 2.07668 A1 2.05318 -0.00003 0.00058 0.00114 0.00169 2.05487 A2 2.09980 0.00025 -0.00036 0.00368 0.00317 2.10297 A3 2.10395 -0.00010 0.00129 -0.00077 0.00035 2.10429 A4 2.06642 0.00010 -0.00049 0.00091 0.00022 2.06664 A5 2.06653 -0.00006 -0.00603 0.00039 -0.00566 2.06087 A6 1.76931 -0.00053 0.00375 -0.00548 -0.00176 1.76755 A7 1.61826 -0.00121 0.00338 -0.00668 -0.00322 1.61504 A8 2.01724 -0.00039 -0.00072 -0.00392 -0.00487 2.01237 A9 1.73832 0.00046 0.00690 0.00870 0.01560 1.75392 A10 1.45093 0.00025 0.01084 0.01036 0.02131 1.47224 A11 1.68829 0.00073 0.00324 0.00175 0.00509 1.69338 A12 2.11699 0.00166 0.00067 0.00218 0.00265 2.11964 A13 2.06745 0.00018 -0.00065 0.00048 -0.00040 2.06705 A14 2.07206 0.00017 -0.00555 0.00020 -0.00540 2.06666 A15 1.76506 -0.00068 0.00391 -0.00475 -0.00085 1.76421 A16 1.60830 -0.00107 0.00409 -0.00330 0.00084 1.60914 A17 2.01696 -0.00076 -0.00095 -0.00398 -0.00514 2.01181 A18 1.73710 0.00079 0.00751 0.00998 0.01747 1.75457 A19 1.45548 0.00040 0.01068 0.00921 0.01999 1.47547 A20 1.68193 0.00069 0.00262 0.00118 0.00387 1.68581 A21 2.11112 0.00151 0.00008 0.00105 0.00100 2.11212 A22 2.05411 -0.00013 0.00051 0.00118 0.00165 2.05577 A23 2.10383 -0.00010 0.00145 -0.00094 0.00033 2.10415 A24 2.09868 0.00039 -0.00017 0.00387 0.00353 2.10221 A25 1.89343 -0.00008 -0.00017 -0.00057 -0.00074 1.89269 A26 1.90069 0.00058 0.00064 0.00369 0.00431 1.90501 A27 1.95494 -0.00026 0.00101 0.00071 0.00174 1.95668 A28 1.85312 -0.00046 0.00109 -0.00183 -0.00073 1.85239 A29 1.91090 0.00040 -0.00045 -0.00003 -0.00046 1.91044 A30 1.94727 -0.00019 -0.00207 -0.00207 -0.00419 1.94308 A31 2.17643 -0.00107 -0.00157 -0.00693 -0.00853 2.16790 A32 1.95435 0.00002 0.00096 0.00150 0.00244 1.95680 A33 1.88964 -0.00031 -0.00156 -0.00050 -0.00205 1.88759 A34 1.90673 0.00048 0.00193 0.00176 0.00369 1.91042 A35 1.90959 0.00012 -0.00150 0.00067 -0.00079 1.90880 A36 1.94845 -0.00032 -0.00095 -0.00231 -0.00331 1.94514 A37 1.85136 0.00001 0.00110 -0.00122 -0.00013 1.85123 A38 1.86307 0.00026 -0.00040 0.00071 0.00027 1.86333 A39 1.88568 0.00020 0.00622 0.00015 0.00638 1.89206 A40 2.16303 -0.00127 -0.01193 0.00095 -0.01128 2.15176 A41 1.97500 -0.00022 -0.00425 0.00140 -0.00351 1.97150 A42 1.88866 -0.00070 -0.00113 -0.00256 -0.00378 1.88489 A43 1.86718 0.00011 -0.00086 -0.00059 -0.00146 1.86571 A44 1.89238 -0.00032 0.00593 -0.00211 0.00380 1.89618 A45 2.16156 -0.00168 -0.01138 -0.00028 -0.01197 2.14959 A46 1.88589 -0.00009 -0.00175 0.00017 -0.00167 1.88422 A47 1.97153 -0.00030 -0.00508 0.00153 -0.00419 1.96733 A48 1.88029 0.00087 0.00047 0.00244 0.00284 1.88313 A49 1.87909 0.00072 -0.00021 0.00411 0.00386 1.88295 A50 1.87886 -0.00086 0.00093 -0.00559 -0.00477 1.87408 A51 1.92357 0.00039 0.00006 -0.00078 -0.00067 1.92290 A52 1.91664 -0.00038 0.00031 -0.00291 -0.00260 1.91404 A53 1.92665 0.00035 0.00152 -0.00079 0.00070 1.92735 A54 1.91545 -0.00003 -0.00136 -0.00094 -0.00227 1.91318 A55 1.90264 0.00052 -0.00144 0.01075 0.00932 1.91196 A56 1.79113 -0.00099 0.00438 0.01017 0.01457 1.80570 D1 -2.99597 -0.00054 -0.00800 -0.01063 -0.01863 -3.01460 D2 0.69975 0.00024 0.00655 -0.00442 0.00210 0.70186 D3 -1.11827 -0.00028 0.00242 -0.00330 -0.00093 -1.11920 D4 -1.53581 -0.00090 0.00617 -0.00246 0.00386 -1.53195 D5 -0.09721 0.00003 -0.00117 0.00759 0.00642 -0.09080 D6 -2.68468 0.00081 0.01337 0.01380 0.02715 -2.65753 D7 1.78048 0.00029 0.00925 0.01492 0.02412 1.80460 D8 1.36294 -0.00033 0.01300 0.01576 0.02890 1.39185 D9 0.00250 -0.00018 -0.00102 -0.00046 -0.00147 0.00103 D10 2.89912 0.00056 0.00675 0.01873 0.02545 2.92457 D11 -2.89565 -0.00081 -0.00761 -0.01938 -0.02695 -2.92260 D12 0.00097 -0.00006 0.00016 -0.00018 -0.00003 0.00095 D13 -0.67499 0.00000 -0.00553 0.00546 -0.00007 -0.67506 D14 1.43171 -0.00005 -0.00784 0.00689 -0.00090 1.43081 D15 -2.84268 0.00004 -0.00636 0.00610 -0.00021 -2.84290 D16 3.00549 0.00060 0.00849 0.01004 0.01843 3.02392 D17 -1.17099 0.00055 0.00618 0.01148 0.01760 -1.15338 D18 0.83780 0.00064 0.00766 0.01069 0.01829 0.85609 D19 1.18960 -0.00021 -0.00085 0.00019 -0.00073 1.18888 D20 -2.98688 -0.00025 -0.00316 0.00163 -0.00155 -2.98843 D21 -0.97809 -0.00016 -0.00168 0.00084 -0.00087 -0.97896 D22 1.29844 -0.00040 -0.00545 -0.00201 -0.00751 1.29093 D23 -2.87804 -0.00045 -0.00776 -0.00057 -0.00834 -2.88638 D24 -0.86925 -0.00035 -0.00628 -0.00136 -0.00766 -0.87691 D25 0.97420 0.00050 -0.00083 0.00407 0.00328 0.97749 D26 3.00425 0.00030 -0.00034 0.00290 0.00248 3.00673 D27 3.09891 0.00060 0.00208 0.00625 0.00833 3.10724 D28 -1.15423 0.00039 0.00257 0.00507 0.00752 -1.14670 D29 -1.13448 0.00048 0.00358 0.00454 0.00814 -1.12633 D30 0.89557 0.00027 0.00407 0.00337 0.00734 0.90292 D31 2.98987 0.00076 0.00947 0.01159 0.02104 3.01092 D32 0.09249 0.00009 0.00147 -0.00684 -0.00537 0.08712 D33 -0.69383 -0.00029 -0.00541 0.00390 -0.00149 -0.69532 D34 2.69197 -0.00096 -0.01340 -0.01453 -0.02790 2.66406 D35 1.11593 0.00017 -0.00170 0.00245 0.00078 1.11671 D36 -1.78145 -0.00050 -0.00970 -0.01598 -0.02564 -1.80709 D37 1.52993 0.00088 -0.00493 0.00291 -0.00216 1.52778 D38 -1.36745 0.00022 -0.01293 -0.01552 -0.02857 -1.39602 D39 -1.46649 0.00020 0.00577 -0.00254 0.00318 -1.46331 D40 2.80699 0.00047 0.00424 -0.00203 0.00214 2.80913 D41 0.64475 0.00048 0.00573 -0.00251 0.00321 0.64796 D42 1.14823 -0.00054 -0.00855 -0.00872 -0.01722 1.13101 D43 -0.86148 -0.00026 -0.01008 -0.00820 -0.01825 -0.87973 D44 -3.02371 -0.00026 -0.00859 -0.00868 -0.01718 -3.04090 D45 2.95935 0.00054 0.00109 0.00227 0.00335 2.96270 D46 0.94964 0.00081 -0.00044 0.00279 0.00232 0.95196 D47 -1.21259 0.00081 0.00105 0.00230 0.00338 -1.20921 D48 2.85767 0.00033 0.00467 0.00114 0.00583 2.86350 D49 0.84796 0.00060 0.00314 0.00166 0.00480 0.85276 D50 -1.31428 0.00060 0.00463 0.00117 0.00586 -1.30841 D51 -0.99064 -0.00013 0.00361 0.00163 0.00520 -0.98544 D52 -3.01845 0.00045 0.00207 0.00418 0.00629 -3.01215 D53 -3.11467 -0.00036 0.00068 -0.00071 -0.00004 -3.11471 D54 1.14071 0.00022 -0.00086 0.00184 0.00105 1.14176 D55 1.12086 0.00009 -0.00048 0.00101 0.00048 1.12134 D56 -0.90694 0.00067 -0.00203 0.00355 0.00157 -0.90538 D57 -1.70152 -0.00018 0.00667 0.00099 0.00770 -1.69382 D58 2.54604 -0.00014 0.00598 0.00080 0.00680 2.55284 D59 0.46526 -0.00023 0.00699 0.00310 0.01011 0.47536 D60 0.01971 -0.00025 -0.00024 -0.00190 -0.00214 0.01757 D61 -2.07538 0.00004 0.00211 -0.00268 -0.00060 -2.07598 D62 2.16393 0.00016 0.00227 -0.00021 0.00202 2.16595 D63 2.12082 -0.00026 -0.00011 -0.00218 -0.00225 2.11857 D64 0.02573 0.00004 0.00224 -0.00296 -0.00072 0.02501 D65 -2.01814 0.00015 0.00240 -0.00048 0.00191 -2.01624 D66 -2.11621 -0.00068 -0.00030 -0.00570 -0.00594 -2.12216 D67 2.07188 -0.00039 0.00205 -0.00648 -0.00441 2.06747 D68 0.02801 -0.00027 0.00221 -0.00400 -0.00178 0.02623 D69 1.19458 -0.00024 -0.00259 0.00507 0.00248 1.19706 D70 0.00956 -0.00022 -0.00163 -0.00309 -0.00473 0.00483 D71 1.89437 0.00267 0.01784 -0.00285 0.01476 1.90913 D72 -2.02479 0.00014 -0.00722 -0.00041 -0.00756 -2.03236 D73 -1.87266 -0.00298 -0.01907 -0.00371 -0.02254 -1.89520 D74 0.01215 -0.00009 0.00041 -0.00347 -0.00305 0.00910 D75 2.37618 -0.00262 -0.02466 -0.00103 -0.02537 2.35080 D76 2.03537 -0.00021 0.00483 -0.00382 0.00095 2.03632 D77 -2.36300 0.00269 0.02431 -0.00358 0.02044 -2.34256 D78 0.00102 0.00016 -0.00076 -0.00114 -0.00188 -0.00086 D79 1.92201 -0.00026 -0.00403 -0.00497 -0.00908 1.91292 D80 -2.55437 0.00262 0.01853 -0.00468 0.01381 -2.54056 D81 -0.08905 -0.00030 -0.00618 -0.00455 -0.01074 -0.09979 D82 -1.93047 0.00017 0.00625 0.00806 0.01438 -1.91609 D83 0.08745 0.00009 0.00741 0.00637 0.01376 0.10121 D84 2.54391 -0.00282 -0.01772 0.00771 -0.00997 2.53394 D85 -0.14212 -0.00020 -0.01140 -0.00863 -0.02001 -0.16213 D86 1.96008 -0.00008 -0.00895 -0.01349 -0.02247 1.93760 D87 -2.22677 0.00057 -0.01049 -0.00252 -0.01301 -2.23978 D88 0.14265 0.00030 0.01087 0.00808 0.01894 0.16158 D89 -1.95761 0.00015 0.00934 0.01295 0.02229 -1.93533 D90 2.22805 -0.00069 0.01103 0.00073 0.01174 2.23979 D91 -1.55521 -0.00016 -0.00231 -0.00280 -0.00509 -1.56030 D92 0.51800 -0.00076 -0.00019 -0.01070 -0.01097 0.50703 D93 2.62321 -0.00026 -0.00182 -0.00552 -0.00738 2.61583 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.036747 0.001800 NO RMS Displacement 0.009021 0.001200 NO Predicted change in Energy=-2.071820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119989 0.696912 -0.647319 2 6 0 1.112370 1.352701 0.100215 3 6 0 1.118890 -1.349706 0.096473 4 6 0 2.123353 -0.686853 -0.648433 5 1 0 2.732286 1.252342 -1.354874 6 1 0 1.024244 2.434622 0.013474 7 1 0 1.034303 -2.431525 0.004923 8 1 0 2.739081 -1.238047 -1.356382 9 6 0 0.729326 -0.781475 1.449069 10 1 0 1.438369 -1.154975 2.200142 11 1 0 -0.251966 -1.174800 1.734827 12 6 0 0.739182 0.777664 1.455485 13 1 0 1.471940 1.134261 2.192039 14 1 0 -0.228978 1.183178 1.770030 15 6 0 -0.694101 -0.712183 -0.977010 16 1 0 -0.506672 -1.300725 -1.866249 17 6 0 -0.697026 0.717242 -0.968481 18 1 0 -0.519802 1.315281 -1.853749 19 8 0 -1.812794 1.140629 -0.246948 20 8 0 -1.806873 -1.149456 -0.260050 21 6 0 -2.433989 -0.009001 0.310869 22 1 0 -2.314165 -0.012032 1.404334 23 1 0 -3.503469 -0.010809 0.058172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415684 0.000000 3 C 2.396679 2.702417 0.000000 4 C 1.383769 2.396317 1.415346 0.000000 5 H 1.088138 2.179790 3.388231 2.151822 0.000000 6 H 2.157995 1.088965 3.786421 3.374873 2.487482 7 H 3.375093 3.786230 1.088976 2.157959 4.278209 8 H 2.151769 3.388191 2.179053 1.088176 2.490399 9 C 2.917947 2.553592 1.517947 2.520274 4.001294 10 H 3.464408 3.287005 2.136682 2.966938 4.484143 11 H 3.847609 3.304789 2.143371 3.400024 4.933866 12 C 2.516930 1.518780 2.552801 2.913282 3.477916 13 H 2.945029 2.133714 3.268965 3.436434 3.766034 14 H 3.405537 2.148543 3.321602 3.857388 4.305682 15 C 3.164387 2.947456 2.201303 2.836661 3.967653 16 H 3.517910 3.678171 2.548947 2.962591 4.155780 17 C 2.835337 2.195412 2.950246 3.166773 3.492251 18 H 2.967550 2.546245 3.686575 3.528115 3.290732 19 O 3.977935 2.953318 3.861927 4.358226 4.679502 20 O 4.356524 3.861679 2.954200 3.976370 5.250833 21 C 4.706926 3.804638 3.803472 4.706283 5.572798 22 H 4.936963 3.912079 3.909698 4.935666 5.888849 23 H 5.711556 4.813200 4.812517 5.711169 6.517430 6 7 8 9 10 6 H 0.000000 7 H 4.866165 0.000000 8 H 4.278512 2.486726 0.000000 9 C 3.534287 2.213873 3.481110 0.000000 10 H 4.223532 2.571348 3.787824 1.098341 0.000000 11 H 4.197582 2.495278 4.301852 1.095125 1.753324 12 C 2.214987 3.534136 3.996158 1.559183 2.185971 13 H 2.576338 4.205928 4.452503 2.184839 2.289497 14 H 2.494428 4.216344 4.944306 2.209349 2.903791 15 C 3.719697 2.628252 3.493879 2.813682 3.851985 16 H 4.453075 2.674808 3.286153 3.576122 4.509985 17 C 2.622290 3.722868 3.972462 3.182009 4.255030 18 H 2.668993 4.461890 4.169794 4.106740 5.135234 19 O 3.129062 4.574897 5.254380 3.610171 4.672056 20 O 4.575550 3.128289 4.677124 3.080391 4.072367 21 C 4.244892 4.241612 5.572336 3.449460 4.458448 22 H 4.366415 4.361712 5.887271 3.139567 4.002642 23 H 5.146097 5.143353 6.517400 4.521624 5.506262 11 12 13 14 15 11 H 0.000000 12 C 2.207379 0.000000 13 H 2.917646 1.098457 0.000000 14 H 2.358353 1.095771 1.753171 0.000000 15 C 2.786316 3.192331 4.259573 3.369713 0.000000 16 H 3.612268 4.111663 5.129694 4.412416 1.082708 17 C 3.329531 2.818148 3.855802 2.817022 1.429453 18 H 4.376085 3.581215 4.513115 3.637830 2.215776 19 O 3.424153 3.089111 4.091232 2.564856 2.284158 20 O 2.529409 3.624810 4.688147 3.471622 1.394096 21 C 2.854464 3.463813 4.483540 2.900433 2.276029 22 H 2.390380 3.154229 4.033492 2.431104 2.964054 23 H 3.839052 4.535886 5.533469 3.883086 3.075074 16 17 18 19 20 16 H 0.000000 17 C 2.216847 0.000000 18 H 2.616069 1.082940 0.000000 19 O 3.207538 1.394563 2.069817 0.000000 20 O 2.072024 2.284337 3.204896 2.290130 0.000000 21 C 3.181658 2.276226 3.178585 1.420806 1.421218 22 H 3.952780 2.962639 3.949253 2.075266 2.078762 23 H 3.787885 3.075743 3.783678 2.068160 2.067903 21 22 23 21 C 0.000000 22 H 1.100014 0.000000 23 H 1.098930 1.796274 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110189 0.686745 -0.729913 2 6 0 1.133250 1.350156 0.050880 3 6 0 1.131535 -1.352232 0.063105 4 6 0 2.109366 -0.697006 -0.722853 5 1 0 2.697208 1.236033 -1.463218 6 1 0 1.045176 2.431827 -0.038987 7 1 0 1.040340 -2.434294 -0.018723 8 1 0 2.696486 -1.254332 -1.450042 9 6 0 0.794621 -0.774806 1.425908 10 1 0 1.530183 -1.146161 2.152130 11 1 0 -0.176450 -1.163286 1.750564 12 6 0 0.809377 0.784304 1.422599 13 1 0 1.570280 1.142868 2.129046 14 1 0 -0.145101 1.194772 1.770739 15 6 0 -0.718483 -0.715206 -0.945541 16 1 0 -0.566262 -1.309568 -1.837629 17 6 0 -0.716808 0.714246 -0.945482 18 1 0 -0.571084 1.306495 -1.840336 19 8 0 -1.803489 1.145455 -0.185227 20 8 0 -1.804918 -1.144675 -0.184806 21 6 0 -2.406788 0.001130 0.402345 22 1 0 -2.246092 0.004145 1.490554 23 1 0 -3.484985 0.001276 0.189887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9236563 1.0242362 0.9593494 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1321127735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003469 -0.001425 -0.000815 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492710374 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0096 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 -0.000716138 -0.000442143 -0.000848088 2 6 -0.016546242 -0.005103029 -0.009470541 3 6 -0.016274050 0.005009127 -0.009718043 4 6 -0.000570001 0.000465498 -0.000620812 5 1 0.000190220 0.000104573 0.000235803 6 1 0.000601199 0.000160747 0.000612050 7 1 0.000574890 -0.000152319 0.000548023 8 1 0.000192285 -0.000103055 0.000246031 9 6 -0.000169932 0.000854400 0.000031955 10 1 -0.000054314 -0.000120588 -0.000036280 11 1 -0.000088022 -0.000509165 0.000489257 12 6 0.000201565 -0.000437771 0.000189210 13 1 -0.000123657 0.000159683 0.000009436 14 1 0.000035972 0.000060689 -0.000067154 15 6 0.015736472 -0.004897306 0.009121217 16 1 0.000159797 0.000284157 0.000524230 17 6 0.015697075 0.005065226 0.008807446 18 1 0.000493041 -0.000372417 0.000542869 19 8 -0.000076508 0.000399918 -0.000143908 20 8 -0.000119400 -0.000380905 -0.000012149 21 6 -0.000666891 0.000301697 0.000494145 22 1 0.001151316 -0.000343698 -0.000792925 23 1 0.000371321 -0.000003321 -0.000141772 ------------------------------------------------------------------- Cartesian Forces: Max 0.016546242 RMS 0.004644348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012757248 RMS 0.001641112 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.56D-04 DEPred=-2.07D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2415D-01 Trust test= 1.23D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00843 0.00965 0.01312 0.01901 0.02170 Eigenvalues --- 0.02306 0.02564 0.02666 0.02725 0.02997 Eigenvalues --- 0.03269 0.04190 0.04307 0.04434 0.04692 Eigenvalues --- 0.04918 0.05661 0.05862 0.06036 0.06438 Eigenvalues --- 0.07094 0.07279 0.07718 0.07783 0.07978 Eigenvalues --- 0.08340 0.08722 0.09606 0.10062 0.10338 Eigenvalues --- 0.10709 0.12111 0.12359 0.14682 0.15645 Eigenvalues --- 0.15731 0.16703 0.18856 0.24621 0.27222 Eigenvalues --- 0.27949 0.29939 0.31201 0.31600 0.31884 Eigenvalues --- 0.32524 0.32542 0.32718 0.33387 0.34170 Eigenvalues --- 0.34751 0.34762 0.34846 0.35347 0.35381 Eigenvalues --- 0.36519 0.39909 0.41625 0.44267 0.44589 Eigenvalues --- 0.477951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53905575D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40487 -0.49572 0.09086 Iteration 1 RMS(Cart)= 0.00469376 RMS(Int)= 0.00003837 Iteration 2 RMS(Cart)= 0.00002947 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002345 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67526 -0.00049 0.00114 0.00021 0.00136 2.67662 R2 2.61494 -0.00135 -0.00162 0.00063 -0.00096 2.61398 R3 2.05628 0.00001 -0.00022 0.00008 -0.00014 2.05614 R4 2.05784 0.00006 -0.00005 0.00025 0.00020 2.05805 R5 2.87008 0.00007 -0.00002 0.00031 0.00027 2.87035 R6 4.14873 -0.01276 0.00000 0.00000 0.00000 4.14873 R7 4.81170 -0.00578 0.00788 -0.00608 0.00179 4.81349 R8 2.67462 -0.00056 0.00110 0.00030 0.00141 2.67603 R9 2.05787 0.00006 -0.00003 0.00027 0.00023 2.05810 R10 2.86850 -0.00018 -0.00012 0.00043 0.00031 2.86882 R11 4.15986 -0.01188 0.00000 0.00000 0.00000 4.15986 R12 4.81681 -0.00560 0.00654 -0.00533 0.00121 4.81802 R13 2.05635 0.00000 -0.00025 0.00008 -0.00017 2.05618 R14 2.07556 -0.00002 0.00051 0.00009 0.00060 2.07616 R15 2.06949 -0.00145 0.00051 0.00009 0.00060 2.07008 R16 2.94643 -0.00068 -0.00125 -0.00005 -0.00134 2.94509 R17 4.51716 -0.00253 -0.00238 -0.01250 -0.01486 4.50231 R18 2.07578 -0.00002 0.00060 -0.00003 0.00057 2.07635 R19 2.07071 -0.00003 0.00052 0.00010 0.00062 2.07133 R20 2.04602 0.00185 0.00065 -0.00112 -0.00048 2.04554 R21 2.70127 0.00146 0.00302 0.00012 0.00312 2.70439 R22 2.63446 0.00075 0.00126 -0.00118 0.00008 2.63454 R23 2.04646 0.00185 0.00079 -0.00120 -0.00042 2.04604 R24 2.63534 0.00006 0.00129 -0.00154 -0.00026 2.63508 R25 2.68493 0.00005 0.00175 0.00008 0.00186 2.68679 R26 2.68571 0.00101 0.00215 -0.00078 0.00137 2.68708 R27 2.07873 -0.00148 -0.00061 -0.00079 -0.00140 2.07733 R28 2.07668 -0.00033 -0.00078 -0.00069 -0.00147 2.07520 A1 2.05487 -0.00020 0.00056 0.00050 0.00106 2.05593 A2 2.10297 0.00001 0.00136 -0.00079 0.00049 2.10346 A3 2.10429 0.00022 -0.00012 0.00140 0.00119 2.10548 A4 2.06664 -0.00025 0.00019 -0.00044 -0.00024 2.06640 A5 2.06087 0.00036 -0.00105 0.00022 -0.00082 2.06005 A6 1.76755 -0.00058 -0.00149 -0.00316 -0.00464 1.76290 A7 1.61504 -0.00131 -0.00200 -0.00415 -0.00615 1.60888 A8 2.01237 -0.00034 -0.00183 -0.00108 -0.00293 2.00944 A9 1.75392 0.00030 0.00490 0.00490 0.00982 1.76375 A10 1.47224 0.00001 0.00640 0.00527 0.01166 1.48390 A11 1.69338 0.00073 0.00139 0.00070 0.00207 1.69545 A12 2.11964 0.00163 0.00094 0.00146 0.00240 2.12204 A13 2.06705 -0.00015 -0.00003 -0.00051 -0.00054 2.06651 A14 2.06666 0.00051 -0.00104 -0.00047 -0.00151 2.06515 A15 1.76421 -0.00070 -0.00115 -0.00230 -0.00344 1.76077 A16 1.60914 -0.00113 -0.00050 -0.00182 -0.00233 1.60681 A17 2.01181 -0.00068 -0.00189 -0.00081 -0.00271 2.00910 A18 1.75457 0.00063 0.00553 0.00514 0.01069 1.76525 A19 1.47547 0.00013 0.00590 0.00440 0.01029 1.48576 A20 1.68581 0.00068 0.00103 0.00053 0.00153 1.68733 A21 2.11212 0.00149 0.00039 0.00088 0.00128 2.11340 A22 2.05577 -0.00026 0.00056 0.00074 0.00130 2.05707 A23 2.10415 0.00021 -0.00017 0.00134 0.00108 2.10524 A24 2.10221 0.00010 0.00146 -0.00093 0.00044 2.10265 A25 1.89269 0.00008 -0.00026 -0.00090 -0.00116 1.89153 A26 1.90501 0.00028 0.00162 -0.00131 0.00031 1.90532 A27 1.95668 -0.00051 0.00050 0.00064 0.00115 1.95782 A28 1.85239 -0.00054 -0.00052 -0.00053 -0.00105 1.85134 A29 1.91044 0.00055 -0.00009 0.00107 0.00098 1.91142 A30 1.94308 0.00014 -0.00127 0.00091 -0.00038 1.94270 A31 2.16790 -0.00150 -0.00313 -0.00665 -0.00976 2.15814 A32 1.95680 -0.00032 0.00079 0.00073 0.00152 1.95832 A33 1.88759 -0.00017 -0.00051 -0.00037 -0.00089 1.88670 A34 1.91042 0.00027 0.00110 -0.00182 -0.00072 1.90971 A35 1.90880 0.00032 -0.00001 0.00128 0.00128 1.91007 A36 1.94514 0.00000 -0.00115 0.00080 -0.00035 1.94478 A37 1.85123 -0.00009 -0.00028 -0.00072 -0.00099 1.85024 A38 1.86333 0.00036 0.00019 0.00050 0.00068 1.86401 A39 1.89206 0.00017 0.00130 0.00083 0.00215 1.89421 A40 2.15176 -0.00136 -0.00211 0.00027 -0.00180 2.14996 A41 1.97150 -0.00052 -0.00055 -0.00100 -0.00146 1.97004 A42 1.88489 -0.00043 -0.00130 0.00179 0.00050 1.88538 A43 1.86571 0.00033 -0.00041 0.00044 0.00003 1.86575 A44 1.89618 -0.00036 0.00032 -0.00001 0.00031 1.89649 A45 2.14959 -0.00171 -0.00251 0.00114 -0.00131 2.14828 A46 1.88422 -0.00001 -0.00032 0.00044 0.00012 1.88434 A47 1.96733 -0.00049 -0.00065 0.00056 0.00002 1.96735 A48 1.88313 0.00044 0.00105 -0.00318 -0.00218 1.88096 A49 1.88295 0.00014 0.00161 -0.00390 -0.00234 1.88061 A50 1.87408 -0.00016 -0.00212 0.00341 0.00126 1.87534 A51 1.92290 0.00046 -0.00028 -0.00066 -0.00089 1.92201 A52 1.91404 -0.00034 -0.00112 -0.00022 -0.00136 1.91268 A53 1.92735 0.00029 -0.00003 -0.00266 -0.00272 1.92462 A54 1.91318 -0.00002 -0.00064 -0.00102 -0.00165 1.91153 A55 1.91196 -0.00023 0.00407 0.00117 0.00523 1.91719 A56 1.80570 -0.00117 0.00500 0.00807 0.01307 1.81878 D1 -3.01460 -0.00009 -0.00590 -0.00494 -0.01086 -3.02546 D2 0.70186 0.00045 -0.00049 -0.00223 -0.00272 0.69914 D3 -1.11920 -0.00019 -0.00087 -0.00123 -0.00210 -1.12130 D4 -1.53195 -0.00078 0.00029 -0.00118 -0.00092 -1.53288 D5 -0.09080 0.00010 0.00284 0.00092 0.00375 -0.08705 D6 -2.65753 0.00064 0.00824 0.00363 0.01189 -2.64564 D7 1.80460 -0.00001 0.00786 0.00462 0.01251 1.81711 D8 1.39185 -0.00060 0.00903 0.00468 0.01369 1.40553 D9 0.00103 -0.00018 -0.00039 -0.00021 -0.00059 0.00043 D10 2.92457 0.00009 0.00892 0.00551 0.01443 2.93900 D11 -2.92260 -0.00034 -0.00934 -0.00579 -0.01513 -2.93773 D12 0.00095 -0.00006 -0.00004 -0.00007 -0.00011 0.00084 D13 -0.67506 -0.00015 0.00111 0.00325 0.00435 -0.67071 D14 1.43081 -0.00006 0.00125 0.00505 0.00630 1.43711 D15 -2.84290 -0.00012 0.00122 0.00304 0.00426 -2.83864 D16 3.02392 0.00035 0.00572 0.00569 0.01139 3.03531 D17 -1.15338 0.00044 0.00586 0.00749 0.01333 -1.14005 D18 0.85609 0.00039 0.00583 0.00548 0.01130 0.86739 D19 1.18888 -0.00028 -0.00012 0.00004 -0.00009 1.18879 D20 -2.98843 -0.00020 0.00002 0.00184 0.00186 -2.98657 D21 -0.97896 -0.00025 0.00000 -0.00017 -0.00018 -0.97913 D22 1.29093 -0.00036 -0.00192 -0.00130 -0.00322 1.28770 D23 -2.88638 -0.00028 -0.00178 0.00050 -0.00128 -2.88766 D24 -0.87691 -0.00033 -0.00181 -0.00151 -0.00331 -0.88022 D25 0.97749 0.00069 0.00150 0.00274 0.00423 0.98172 D26 3.00673 0.00066 0.00107 0.00347 0.00454 3.01128 D27 3.10724 0.00033 0.00294 0.00290 0.00582 3.11305 D28 -1.14670 0.00030 0.00252 0.00364 0.00613 -1.14057 D29 -1.12633 0.00025 0.00256 0.00312 0.00568 -1.12066 D30 0.90292 0.00022 0.00214 0.00386 0.00599 0.90890 D31 3.01092 0.00031 0.00657 0.00528 0.01187 3.02279 D32 0.08712 0.00002 -0.00248 -0.00073 -0.00321 0.08391 D33 -0.69532 -0.00049 0.00051 0.00168 0.00220 -0.69312 D34 2.66406 -0.00078 -0.00854 -0.00433 -0.01288 2.65118 D35 1.11671 0.00006 0.00067 0.00076 0.00143 1.11814 D36 -1.80709 -0.00023 -0.00839 -0.00525 -0.01365 -1.82074 D37 1.52778 0.00077 0.00014 0.00126 0.00142 1.52920 D38 -1.39602 0.00048 -0.00891 -0.00475 -0.01366 -1.40968 D39 -1.46331 0.00024 0.00010 -0.00160 -0.00150 -1.46482 D40 2.80913 0.00069 0.00000 0.00021 0.00020 2.80933 D41 0.64796 0.00066 0.00012 -0.00046 -0.00034 0.64762 D42 1.13101 -0.00038 -0.00521 -0.00500 -0.01019 1.12082 D43 -0.87973 0.00006 -0.00532 -0.00318 -0.00849 -0.88822 D44 -3.04090 0.00003 -0.00519 -0.00385 -0.00903 -3.04993 D45 2.96270 0.00051 0.00113 0.00090 0.00203 2.96473 D46 0.95196 0.00096 0.00103 0.00272 0.00373 0.95569 D47 -1.20921 0.00093 0.00115 0.00205 0.00320 -1.20601 D48 2.86350 0.00018 0.00140 0.00068 0.00208 2.86558 D49 0.85276 0.00062 0.00130 0.00250 0.00379 0.85654 D50 -1.30841 0.00059 0.00142 0.00183 0.00325 -1.30516 D51 -0.98544 -0.00016 0.00136 0.00185 0.00321 -0.98223 D52 -3.01215 0.00006 0.00212 -0.00091 0.00120 -3.01095 D53 -3.11471 0.00002 -0.00016 0.00139 0.00126 -3.11346 D54 1.14176 0.00024 0.00060 -0.00136 -0.00075 1.14101 D55 1.12134 0.00040 0.00029 0.00093 0.00121 1.12255 D56 -0.90538 0.00063 0.00105 -0.00183 -0.00079 -0.90617 D57 -1.69382 -0.00006 0.00175 -0.00035 0.00141 -1.69241 D58 2.55284 -0.00001 0.00152 0.00164 0.00317 2.55601 D59 0.47536 -0.00042 0.00265 0.00016 0.00283 0.47820 D60 0.01757 -0.00031 -0.00082 -0.00190 -0.00272 0.01485 D61 -2.07598 -0.00011 -0.00068 -0.00276 -0.00344 -2.07942 D62 2.16595 -0.00020 0.00035 -0.00315 -0.00280 2.16315 D63 2.11857 -0.00017 -0.00089 -0.00189 -0.00277 2.11579 D64 0.02501 0.00003 -0.00075 -0.00275 -0.00349 0.02152 D65 -2.01624 -0.00006 0.00028 -0.00313 -0.00285 -2.01909 D66 -2.12216 -0.00041 -0.00234 -0.00133 -0.00368 -2.12584 D67 2.06747 -0.00021 -0.00221 -0.00219 -0.00440 2.06307 D68 0.02623 -0.00030 -0.00118 -0.00258 -0.00376 0.02247 D69 1.19706 -0.00014 0.00154 0.00512 0.00670 1.20376 D70 0.00483 -0.00029 -0.00158 -0.00244 -0.00402 0.00080 D71 1.90913 0.00264 0.00231 -0.00555 -0.00321 1.90592 D72 -2.03236 -0.00003 -0.00158 -0.00287 -0.00446 -2.03681 D73 -1.89520 -0.00300 -0.00520 0.00056 -0.00467 -1.89987 D74 0.00910 -0.00006 -0.00132 -0.00254 -0.00386 0.00524 D75 2.35080 -0.00274 -0.00520 0.00013 -0.00510 2.34570 D76 2.03632 -0.00012 -0.00061 -0.00033 -0.00093 2.03539 D77 -2.34256 0.00282 0.00328 -0.00344 -0.00012 -2.34268 D78 -0.00086 0.00014 -0.00061 -0.00076 -0.00136 -0.00222 D79 1.91292 0.00011 -0.00285 -0.00197 -0.00484 1.90808 D80 -2.54056 0.00280 0.00178 -0.00518 -0.00340 -2.54396 D81 -0.09979 -0.00018 -0.00308 -0.00392 -0.00701 -0.10680 D82 -1.91609 -0.00019 0.00454 0.00439 0.00891 -1.90718 D83 0.10121 0.00000 0.00405 0.00513 0.00917 0.11038 D84 2.53394 -0.00301 -0.00039 0.00780 0.00740 2.54134 D85 -0.16213 -0.00010 -0.00576 -0.00793 -0.01368 -0.17582 D86 1.93760 0.00042 -0.00726 -0.00946 -0.01673 1.92087 D87 -2.23978 0.00021 -0.00311 -0.00857 -0.01169 -2.25147 D88 0.16158 0.00017 0.00543 0.00737 0.01280 0.17439 D89 -1.93533 -0.00046 0.00710 0.00762 0.01469 -1.92064 D90 2.23979 -0.00034 0.00248 0.00851 0.01099 2.25077 D91 -1.56030 -0.00061 -0.00159 -0.00557 -0.00718 -1.56748 D92 0.50703 -0.00035 -0.00440 -0.00342 -0.00786 0.49917 D93 2.61583 -0.00034 -0.00261 -0.00562 -0.00827 2.60756 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.031467 0.001800 NO RMS Displacement 0.004694 0.001200 NO Predicted change in Energy=-5.075579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114191 0.697383 -0.649903 2 6 0 1.108240 1.353808 0.100677 3 6 0 1.116540 -1.351721 0.095372 4 6 0 2.118179 -0.685869 -0.652076 5 1 0 2.734184 1.254718 -1.349093 6 1 0 1.027153 2.437006 0.022049 7 1 0 1.041003 -2.434892 0.010682 8 1 0 2.742056 -1.237200 -1.352605 9 6 0 0.729833 -0.782741 1.448658 10 1 0 1.441755 -1.156009 2.197581 11 1 0 -0.249994 -1.177805 1.738232 12 6 0 0.736564 0.775707 1.455216 13 1 0 1.468048 1.135126 2.192114 14 1 0 -0.232819 1.179012 1.769981 15 6 0 -0.696306 -0.713679 -0.978047 16 1 0 -0.510358 -1.302554 -1.867068 17 6 0 -0.698083 0.717414 -0.972653 18 1 0 -0.518014 1.312062 -1.859358 19 8 0 -1.816062 1.143410 -0.256360 20 8 0 -1.811016 -1.149144 -0.262911 21 6 0 -2.431688 -0.005764 0.310995 22 1 0 -2.297513 -0.006888 1.402050 23 1 0 -3.502392 -0.008135 0.067024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416404 0.000000 3 C 2.397825 2.705546 0.000000 4 C 1.383259 2.397268 1.416092 0.000000 5 H 1.088064 2.180676 3.390690 2.152017 0.000000 6 H 2.158579 1.089072 3.790491 3.375964 2.488331 7 H 3.376278 3.790365 1.089100 2.158388 4.281248 8 H 2.151886 3.390384 2.179921 1.088085 2.491933 9 C 2.917391 2.554425 1.518112 2.519915 3.999510 10 H 3.463436 3.287463 2.136200 2.966332 4.478937 11 H 3.848232 3.306879 2.143980 3.400561 4.934984 12 C 2.517046 1.518921 2.553332 2.913030 3.476218 13 H 2.947233 2.133400 3.271742 3.439203 3.762653 14 H 3.405329 2.148388 3.321099 3.856337 4.305516 15 C 3.161909 2.948650 2.201304 2.833435 3.972471 16 H 3.517030 3.680780 2.549585 2.960694 4.163532 17 C 2.830805 2.195413 2.952093 3.162800 3.494405 18 H 2.961270 2.547191 3.686255 3.521189 3.292484 19 O 3.975010 2.953521 3.866464 4.356730 4.680940 20 O 4.355075 3.862515 2.956348 3.975506 5.255207 21 C 4.699229 3.797863 3.801055 4.700142 5.570542 22 H 4.916263 3.891558 3.895092 4.917193 5.871833 23 H 5.705940 4.807697 4.810464 5.706772 6.518825 6 7 8 9 10 6 H 0.000000 7 H 4.871932 0.000000 8 H 4.281397 2.487288 0.000000 9 C 3.534174 2.212285 3.478886 0.000000 10 H 4.220733 2.564892 3.781692 1.098657 0.000000 11 H 4.200387 2.496271 4.302228 1.095440 1.753138 12 C 2.213216 3.533739 3.994703 1.558476 2.186304 13 H 2.568747 4.205478 4.451524 2.185384 2.291292 14 H 2.495064 4.216404 4.943532 2.208715 2.905058 15 C 3.727912 2.637879 3.498100 2.815589 3.853774 16 H 4.462849 2.686048 3.293500 3.578032 4.511495 17 C 2.631135 3.732078 3.974851 3.186245 4.258991 18 H 2.681927 4.468473 4.169364 4.109537 5.137199 19 O 3.136044 4.586761 5.257899 3.619216 4.682149 20 O 4.582236 3.140385 4.682484 3.085391 4.078553 21 C 4.244314 4.248581 5.572399 3.448650 4.459353 22 H 4.350911 4.356237 5.873589 3.125531 3.991926 23 H 5.147574 5.151191 6.520666 4.518922 5.504678 11 12 13 14 15 11 H 0.000000 12 C 2.206718 0.000000 13 H 2.916733 1.098758 0.000000 14 H 2.357094 1.096100 1.753018 0.000000 15 C 2.791555 3.192516 4.260567 3.368792 0.000000 16 H 3.616840 4.112366 5.131602 4.411726 1.082455 17 C 3.337893 2.820666 3.857766 2.819855 1.431104 18 H 4.383369 3.584417 4.515548 3.642957 2.216331 19 O 3.437877 3.095253 4.096397 2.571766 2.285490 20 O 2.538146 3.625904 4.690128 3.470399 1.394140 21 C 2.858404 3.457999 4.477519 2.892639 2.274714 22 H 2.382519 3.133832 4.013458 2.409293 2.954367 23 H 3.839161 4.528823 5.525245 3.872918 3.076375 16 17 18 19 20 16 H 0.000000 17 C 2.217091 0.000000 18 H 2.614639 1.082717 0.000000 19 O 3.206553 1.394426 2.069534 0.000000 20 O 2.070885 2.286130 3.205937 2.292569 0.000000 21 C 3.180743 2.275109 3.179503 1.421790 1.421943 22 H 3.944592 2.953304 3.942465 2.074923 2.076903 23 H 3.790580 3.077580 3.789509 2.067449 2.066764 21 22 23 21 C 0.000000 22 H 1.099276 0.000000 23 H 1.098151 1.798342 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104349 0.693257 -0.730106 2 6 0 1.129678 1.352024 0.058717 3 6 0 1.132688 -1.353518 0.054849 4 6 0 2.105653 -0.690001 -0.731536 5 1 0 2.697639 1.249011 -1.453312 6 1 0 1.047618 2.435330 -0.017390 7 1 0 1.051872 -2.436593 -0.026127 8 1 0 2.700692 -1.242919 -1.455510 9 6 0 0.800136 -0.783026 1.421821 10 1 0 1.540030 -1.157215 2.142644 11 1 0 -0.168389 -1.176061 1.749652 12 6 0 0.810041 0.775410 1.427100 13 1 0 1.570388 1.133863 2.134669 14 1 0 -0.145566 1.180738 1.779178 15 6 0 -0.719453 -0.712650 -0.947449 16 1 0 -0.569433 -1.302389 -1.842664 17 6 0 -0.718333 0.718446 -0.942918 18 1 0 -0.571877 1.312241 -1.836358 19 8 0 -1.806716 1.146978 -0.183835 20 8 0 -1.806232 -1.145585 -0.189091 21 6 0 -2.401896 -0.000697 0.407848 22 1 0 -2.225263 -0.001449 1.492840 23 1 0 -3.481305 -0.001174 0.205832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202594 1.0246650 0.9597402 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0204167963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002585 -0.000689 -0.000457 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492786139 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0097 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 -0.000160940 -0.000345604 -0.000188283 2 6 -0.016477033 -0.005822822 -0.009874019 3 6 -0.016282655 0.005719841 -0.009957405 4 6 -0.000013495 0.000356089 -0.000028458 5 1 -0.000061903 0.000076829 -0.000061897 6 1 0.000279932 0.000050212 0.000188269 7 1 0.000225563 -0.000025623 0.000119873 8 1 -0.000055331 -0.000084894 -0.000058126 9 6 -0.000293174 0.000587259 0.000278610 10 1 -0.000118217 0.000022578 -0.000119137 11 1 0.000022903 -0.000459401 0.000392963 12 6 -0.000006179 -0.000135171 0.000386905 13 1 -0.000195506 0.000005233 -0.000066720 14 1 0.000184448 0.000038577 -0.000086221 15 6 0.016053667 -0.004892736 0.009330704 16 1 0.000269075 0.000194103 0.000351706 17 6 0.015960992 0.004838537 0.009359496 18 1 0.000468468 -0.000285928 0.000428544 19 8 -0.000243715 -0.000540821 -0.000104174 20 8 -0.000046500 0.000615688 -0.000173952 21 6 -0.000246532 0.000238777 0.000081855 22 1 0.000683552 -0.000204227 -0.000380544 23 1 0.000052579 0.000053503 0.000180012 ------------------------------------------------------------------- Cartesian Forces: Max 0.016477033 RMS 0.004721759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012983783 RMS 0.001672896 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.58D-05 DEPred=-5.08D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.4270D+00 2.2938D-01 Trust test= 1.49D+00 RLast= 7.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00653 0.00851 0.01356 0.01912 0.02165 Eigenvalues --- 0.02266 0.02558 0.02659 0.02723 0.02920 Eigenvalues --- 0.03215 0.04187 0.04281 0.04367 0.04659 Eigenvalues --- 0.04922 0.05332 0.05859 0.06003 0.06425 Eigenvalues --- 0.07096 0.07377 0.07698 0.07773 0.07994 Eigenvalues --- 0.08357 0.08910 0.09462 0.10066 0.10282 Eigenvalues --- 0.10392 0.12250 0.12372 0.14754 0.15678 Eigenvalues --- 0.15780 0.16928 0.18852 0.24458 0.27240 Eigenvalues --- 0.28038 0.30110 0.31071 0.31519 0.31872 Eigenvalues --- 0.32525 0.32615 0.32825 0.33396 0.34096 Eigenvalues --- 0.34750 0.34762 0.34834 0.35348 0.35381 Eigenvalues --- 0.36813 0.39918 0.41788 0.44293 0.46101 Eigenvalues --- 0.490861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.72018731D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54973 -0.41763 -0.26219 0.13009 Iteration 1 RMS(Cart)= 0.00544803 RMS(Int)= 0.00005877 Iteration 2 RMS(Cart)= 0.00004269 RMS(Int)= 0.00004168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004168 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67662 -0.00057 0.00002 0.00067 0.00070 2.67731 R2 2.61398 -0.00153 -0.00090 -0.00047 -0.00134 2.61264 R3 2.05614 0.00004 -0.00010 0.00011 0.00001 2.05616 R4 2.05805 0.00002 0.00012 0.00004 0.00016 2.05821 R5 2.87035 0.00012 0.00012 0.00068 0.00076 2.87110 R6 4.14873 -0.01298 0.00000 0.00000 0.00000 4.14873 R7 4.81349 -0.00586 -0.00481 -0.00133 -0.00617 4.80732 R8 2.67603 -0.00063 0.00006 0.00065 0.00073 2.67676 R9 2.05810 0.00000 0.00012 0.00001 0.00013 2.05823 R10 2.86882 -0.00006 0.00026 0.00100 0.00126 2.87008 R11 4.15986 -0.01218 0.00000 0.00000 0.00000 4.15986 R12 4.81802 -0.00569 -0.00487 0.00011 -0.00477 4.81325 R13 2.05618 0.00005 -0.00013 0.00015 0.00002 2.05620 R14 2.07616 -0.00017 0.00019 -0.00018 0.00001 2.07617 R15 2.07008 -0.00144 0.00026 0.00010 0.00034 2.07042 R16 2.94509 -0.00083 -0.00143 -0.00016 -0.00162 2.94347 R17 4.50231 -0.00243 -0.01141 -0.01148 -0.02288 4.47943 R18 2.07635 -0.00017 0.00023 -0.00028 -0.00005 2.07630 R19 2.07133 -0.00017 0.00013 -0.00008 0.00006 2.07138 R20 2.04554 0.00206 -0.00071 -0.00028 -0.00102 2.04453 R21 2.70439 0.00069 0.00012 -0.00060 -0.00054 2.70386 R22 2.63454 0.00067 0.00058 -0.00060 -0.00002 2.63453 R23 2.04604 0.00201 -0.00068 -0.00049 -0.00118 2.04486 R24 2.63508 0.00020 0.00060 -0.00059 -0.00001 2.63507 R25 2.68679 -0.00041 0.00127 -0.00102 0.00030 2.68710 R26 2.68708 0.00073 0.00119 -0.00068 0.00053 2.68761 R27 2.07733 -0.00127 -0.00135 0.00048 -0.00084 2.07649 R28 2.07520 -0.00009 -0.00122 0.00017 -0.00105 2.07416 A1 2.05593 -0.00029 0.00064 -0.00012 0.00050 2.05642 A2 2.10346 0.00003 0.00079 -0.00102 -0.00026 2.10320 A3 2.10548 0.00024 0.00032 0.00101 0.00129 2.10678 A4 2.06640 -0.00034 0.00004 -0.00135 -0.00123 2.06518 A5 2.06005 0.00049 0.00058 0.00031 0.00092 2.06097 A6 1.76290 -0.00043 -0.00389 -0.00039 -0.00426 1.75864 A7 1.60888 -0.00122 -0.00480 -0.00176 -0.00659 1.60229 A8 2.00944 -0.00035 -0.00204 -0.00060 -0.00262 2.00682 A9 1.76375 0.00016 0.00543 0.00261 0.00807 1.77182 A10 1.48390 -0.00016 0.00603 0.00336 0.00937 1.49327 A11 1.69545 0.00067 0.00085 0.00074 0.00154 1.69699 A12 2.12204 0.00159 0.00147 0.00109 0.00259 2.12463 A13 2.06651 -0.00025 -0.00016 -0.00134 -0.00143 2.06507 A14 2.06515 0.00064 0.00009 -0.00029 -0.00019 2.06496 A15 1.76077 -0.00056 -0.00315 0.00015 -0.00298 1.75779 A16 1.60681 -0.00109 -0.00237 -0.00038 -0.00276 1.60405 A17 2.00910 -0.00066 -0.00189 -0.00034 -0.00219 2.00691 A18 1.76525 0.00046 0.00597 0.00247 0.00845 1.77370 A19 1.48576 -0.00005 0.00515 0.00267 0.00779 1.49355 A20 1.68733 0.00063 0.00058 0.00100 0.00153 1.68886 A21 2.11340 0.00149 0.00081 0.00105 0.00188 2.11528 A22 2.05707 -0.00036 0.00078 -0.00029 0.00049 2.05756 A23 2.10524 0.00024 0.00021 0.00114 0.00132 2.10656 A24 2.10265 0.00011 0.00076 -0.00102 -0.00029 2.10236 A25 1.89153 0.00010 -0.00068 -0.00060 -0.00127 1.89026 A26 1.90532 0.00042 0.00055 -0.00005 0.00050 1.90582 A27 1.95782 -0.00064 0.00056 -0.00017 0.00040 1.95823 A28 1.85134 -0.00058 -0.00099 -0.00027 -0.00125 1.85009 A29 1.91142 0.00060 0.00061 -0.00013 0.00046 1.91188 A30 1.94270 0.00010 -0.00015 0.00117 0.00101 1.94371 A31 2.15814 -0.00133 -0.00603 -0.00667 -0.01269 2.14545 A32 1.95832 -0.00041 0.00088 -0.00031 0.00057 1.95889 A33 1.88670 -0.00011 -0.00030 0.00008 -0.00023 1.88648 A34 1.90971 0.00031 -0.00047 -0.00046 -0.00094 1.90877 A35 1.91007 0.00034 0.00104 0.00001 0.00104 1.91112 A36 1.94478 -0.00001 -0.00035 0.00099 0.00065 1.94543 A37 1.85024 -0.00010 -0.00089 -0.00033 -0.00122 1.84902 A38 1.86401 0.00040 0.00052 -0.00009 0.00042 1.86443 A39 1.89421 0.00026 0.00019 0.00268 0.00291 1.89711 A40 2.14996 -0.00147 0.00104 -0.00185 -0.00070 2.14925 A41 1.97004 -0.00035 -0.00002 0.00080 0.00102 1.97106 A42 1.88538 -0.00061 0.00011 -0.00085 -0.00073 1.88466 A43 1.86575 0.00035 0.00008 0.00003 0.00013 1.86588 A44 1.89649 -0.00025 -0.00108 0.00212 0.00105 1.89753 A45 2.14828 -0.00183 0.00105 -0.00186 -0.00069 2.14760 A46 1.88434 -0.00010 0.00036 -0.00029 0.00007 1.88441 A47 1.96735 -0.00041 0.00095 0.00113 0.00233 1.96968 A48 1.88096 0.00077 -0.00096 -0.00006 -0.00109 1.87986 A49 1.88061 0.00057 -0.00072 0.00025 -0.00054 1.88007 A50 1.87534 -0.00068 -0.00021 -0.00155 -0.00179 1.87355 A51 1.92201 0.00062 -0.00060 0.00037 -0.00012 1.92188 A52 1.91268 -0.00014 -0.00118 0.00086 -0.00036 1.91232 A53 1.92462 0.00055 -0.00185 0.00070 -0.00122 1.92340 A54 1.91153 0.00021 -0.00081 0.00135 0.00058 1.91212 A55 1.91719 -0.00056 0.00453 -0.00170 0.00280 1.92000 A56 1.81878 -0.00148 0.00782 0.00774 0.01556 1.83434 D1 -3.02546 0.00013 -0.00608 -0.00274 -0.00884 -3.03430 D2 0.69914 0.00060 -0.00314 0.00037 -0.00277 0.69636 D3 -1.12130 -0.00009 -0.00199 -0.00038 -0.00234 -1.12365 D4 -1.53288 -0.00071 -0.00181 0.00014 -0.00173 -1.53461 D5 -0.08705 0.00007 0.00325 -0.00336 -0.00011 -0.08716 D6 -2.64564 0.00054 0.00618 -0.00024 0.00596 -2.63968 D7 1.81711 -0.00015 0.00734 -0.00099 0.00639 1.82349 D8 1.40553 -0.00077 0.00751 -0.00048 0.00700 1.41253 D9 0.00043 -0.00017 -0.00022 0.00008 -0.00013 0.00030 D10 2.93900 -0.00015 0.00931 -0.00095 0.00837 2.94737 D11 -2.93773 -0.00008 -0.00964 0.00094 -0.00869 -2.94642 D12 0.00084 -0.00006 -0.00011 -0.00008 -0.00019 0.00065 D13 -0.67071 -0.00031 0.00401 0.00052 0.00453 -0.66619 D14 1.43711 -0.00021 0.00565 0.00039 0.00603 1.44314 D15 -2.83864 -0.00023 0.00419 -0.00020 0.00398 -2.83466 D16 3.03531 0.00016 0.00619 0.00379 0.00999 3.04530 D17 -1.14005 0.00026 0.00784 0.00366 0.01150 -1.12855 D18 0.86739 0.00024 0.00637 0.00307 0.00944 0.87683 D19 1.18879 -0.00028 0.00011 0.00060 0.00072 1.18951 D20 -2.98657 -0.00018 0.00175 0.00047 0.00223 -2.98435 D21 -0.97913 -0.00020 0.00028 -0.00012 0.00017 -0.97896 D22 1.28770 -0.00032 -0.00116 -0.00083 -0.00198 1.28572 D23 -2.88766 -0.00022 0.00048 -0.00096 -0.00047 -2.88813 D24 -0.88022 -0.00024 -0.00098 -0.00155 -0.00253 -0.88275 D25 0.98172 0.00065 0.00301 0.00120 0.00419 0.98591 D26 3.01128 0.00059 0.00293 0.00195 0.00487 3.01615 D27 3.11305 0.00018 0.00369 0.00053 0.00419 3.11724 D28 -1.14057 0.00013 0.00360 0.00128 0.00487 -1.13570 D29 -1.12066 0.00005 0.00314 0.00075 0.00387 -1.11678 D30 0.90890 0.00000 0.00306 0.00150 0.00455 0.91346 D31 3.02279 0.00006 0.00652 0.00258 0.00912 3.03191 D32 0.08391 0.00003 -0.00291 0.00335 0.00044 0.08435 D33 -0.69312 -0.00065 0.00260 -0.00113 0.00148 -0.69164 D34 2.65118 -0.00068 -0.00682 -0.00037 -0.00720 2.64399 D35 1.11814 -0.00003 0.00139 0.00005 0.00143 1.11957 D36 -1.82074 -0.00006 -0.00804 0.00081 -0.00725 -1.82799 D37 1.52920 0.00071 0.00195 -0.00025 0.00175 1.53095 D38 -1.40968 0.00067 -0.00748 0.00051 -0.00693 -1.41661 D39 -1.46482 0.00036 -0.00211 0.00260 0.00051 -1.46431 D40 2.80933 0.00077 -0.00086 0.00327 0.00241 2.81174 D41 0.64762 0.00078 -0.00145 0.00193 0.00048 0.64810 D42 1.12082 -0.00021 -0.00536 -0.00132 -0.00667 1.11415 D43 -0.88822 0.00020 -0.00411 -0.00065 -0.00476 -0.89299 D44 -3.04993 0.00021 -0.00470 -0.00199 -0.00670 -3.05663 D45 2.96473 0.00046 0.00124 0.00191 0.00314 2.96787 D46 0.95569 0.00088 0.00249 0.00258 0.00504 0.96074 D47 -1.20601 0.00089 0.00189 0.00123 0.00311 -1.20291 D48 2.86558 0.00013 0.00054 0.00254 0.00307 2.86866 D49 0.85654 0.00054 0.00179 0.00321 0.00498 0.86152 D50 -1.30516 0.00055 0.00120 0.00186 0.00304 -1.30212 D51 -0.98223 -0.00025 0.00139 0.00059 0.00198 -0.98025 D52 -3.01095 0.00013 0.00088 0.00029 0.00115 -3.00980 D53 -3.11346 0.00006 0.00048 0.00112 0.00162 -3.11183 D54 1.14101 0.00043 -0.00002 0.00081 0.00079 1.14180 D55 1.12255 0.00047 0.00087 0.00062 0.00148 1.12403 D56 -0.90617 0.00084 0.00037 0.00031 0.00065 -0.90552 D57 -1.69241 -0.00010 -0.00017 -0.00054 -0.00067 -1.69308 D58 2.55601 -0.00012 0.00088 0.00033 0.00124 2.55725 D59 0.47820 -0.00055 0.00083 0.00001 0.00090 0.47910 D60 0.01485 -0.00029 -0.00171 -0.00154 -0.00325 0.01160 D61 -2.07942 -0.00012 -0.00259 -0.00145 -0.00404 -2.08347 D62 2.16315 -0.00019 -0.00194 -0.00164 -0.00358 2.15958 D63 2.11579 -0.00016 -0.00179 -0.00250 -0.00428 2.11151 D64 0.02152 0.00001 -0.00268 -0.00240 -0.00507 0.01645 D65 -2.01909 -0.00007 -0.00202 -0.00259 -0.00461 -2.02370 D66 -2.12584 -0.00044 -0.00272 -0.00221 -0.00494 -2.13077 D67 2.06307 -0.00027 -0.00361 -0.00212 -0.00572 2.05735 D68 0.02247 -0.00035 -0.00295 -0.00231 -0.00526 0.01720 D69 1.20376 -0.00017 0.00477 0.00616 0.01101 1.21477 D70 0.00080 -0.00023 -0.00236 -0.00102 -0.00337 -0.00257 D71 1.90592 0.00269 -0.00507 -0.00282 -0.00780 1.89811 D72 -2.03681 -0.00008 -0.00132 -0.00336 -0.00470 -2.04151 D73 -1.89987 -0.00297 0.00007 -0.00015 -0.00015 -1.90002 D74 0.00524 -0.00004 -0.00265 -0.00194 -0.00458 0.00066 D75 2.34570 -0.00281 0.00110 -0.00249 -0.00147 2.34422 D76 2.03539 -0.00002 -0.00181 0.00163 -0.00014 2.03526 D77 -2.34268 0.00290 -0.00452 -0.00016 -0.00457 -2.34725 D78 -0.00222 0.00013 -0.00077 -0.00071 -0.00146 -0.00368 D79 1.90808 0.00006 -0.00267 -0.00607 -0.00877 1.89931 D80 -2.54396 0.00292 -0.00550 -0.00411 -0.00962 -2.55359 D81 -0.10680 -0.00023 -0.00345 -0.00691 -0.01039 -0.11719 D82 -1.90718 -0.00015 0.00496 0.00706 0.01198 -1.89520 D83 0.11038 0.00008 0.00468 0.00805 0.01272 0.12310 D84 2.54134 -0.00311 0.00797 0.00614 0.01409 2.55543 D85 -0.17582 -0.00015 -0.00681 -0.01219 -0.01898 -0.19480 D86 1.92087 0.00046 -0.00953 -0.01207 -0.02162 1.89926 D87 -2.25147 0.00007 -0.00505 -0.01339 -0.01845 -2.26991 D88 0.17439 0.00023 0.00634 0.01178 0.01814 0.19252 D89 -1.92064 -0.00043 0.00827 0.01187 0.02007 -1.90057 D90 2.25077 -0.00021 0.00434 0.01267 0.01699 2.26777 D91 -1.56748 -0.00039 -0.00394 -0.00463 -0.00862 -1.57610 D92 0.49917 -0.00050 -0.00571 -0.00588 -0.01166 0.48752 D93 2.60756 -0.00025 -0.00498 -0.00485 -0.00990 2.59766 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.040554 0.001800 NO RMS Displacement 0.005449 0.001200 NO Predicted change in Energy=-3.265669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109169 0.697596 -0.651632 2 6 0 1.104332 1.353697 0.101415 3 6 0 1.114396 -1.352706 0.094456 4 6 0 2.114012 -0.684941 -0.654723 5 1 0 2.732897 1.256999 -1.345844 6 1 0 1.029263 2.437844 0.028949 7 1 0 1.046556 -2.436820 0.014560 8 1 0 2.742178 -1.236658 -1.351120 9 6 0 0.728668 -0.783827 1.448813 10 1 0 1.443396 -1.155990 2.195621 11 1 0 -0.249039 -1.182212 1.741654 12 6 0 0.731898 0.773774 1.455417 13 1 0 1.460600 1.135883 2.193715 14 1 0 -0.238737 1.175572 1.768348 15 6 0 -0.697492 -0.714435 -0.980449 16 1 0 -0.508794 -1.303982 -1.867789 17 6 0 -0.698366 0.716382 -0.977449 18 1 0 -0.510741 1.308471 -1.863540 19 8 0 -1.819608 1.144382 -0.267490 20 8 0 -1.815267 -1.147028 -0.268378 21 6 0 -2.428180 -0.002535 0.312304 22 1 0 -2.276053 -0.001651 1.400551 23 1 0 -3.501591 -0.004569 0.083169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416773 0.000000 3 C 2.397907 2.706430 0.000000 4 C 1.382549 2.397341 1.416478 0.000000 5 H 1.088071 2.180856 3.391838 2.152162 0.000000 6 H 2.158205 1.089157 3.792071 3.375778 2.487332 7 H 3.376022 3.791952 1.089169 2.157888 4.282376 8 H 2.152051 3.391509 2.180099 1.088096 2.493680 9 C 2.917579 2.554528 1.518780 2.520678 3.999001 10 H 3.462064 3.286212 2.135845 2.965817 4.475188 11 H 3.850018 3.309506 2.145061 3.402045 4.937037 12 C 2.518399 1.519321 2.553514 2.913894 3.476286 13 H 2.951057 2.133562 3.274113 3.443246 3.763228 14 H 3.405499 2.148075 3.320402 3.855932 4.305279 15 C 3.159003 2.948588 2.201306 2.830463 3.973365 16 H 3.512703 3.680108 2.547062 2.955309 4.164085 17 C 2.826440 2.195413 2.952322 3.158691 3.493071 18 H 2.950562 2.543926 3.681940 3.510593 3.285094 19 O 3.972715 2.954543 3.869732 4.355426 4.679832 20 O 4.353242 3.861921 2.959202 3.975175 5.256051 21 C 4.691150 3.789787 3.797402 4.693861 5.565303 22 H 4.891888 3.866746 3.876387 4.895274 5.849484 23 H 5.702069 4.802057 4.808839 5.704593 6.519392 6 7 8 9 10 6 H 0.000000 7 H 4.874716 0.000000 8 H 4.282597 2.486082 0.000000 9 C 3.533488 2.211453 3.478348 0.000000 10 H 4.216826 2.560280 3.777924 1.098664 0.000000 11 H 4.203834 2.497091 4.302975 1.095618 1.752458 12 C 2.211869 3.533128 3.994960 1.557618 2.185892 13 H 2.562687 4.205277 4.453902 2.185381 2.291939 14 H 2.495328 4.216293 4.943256 2.208443 2.906599 15 C 3.733287 2.645440 3.498777 2.817812 3.855618 16 H 4.468165 2.691779 3.292461 3.577950 4.510460 17 C 2.638366 3.737849 3.973831 3.189639 4.261607 18 H 2.688608 4.469859 4.161939 4.109201 5.135077 19 O 3.142767 4.595591 5.258659 3.627313 4.691036 20 O 4.585964 3.151769 4.685154 3.090674 4.085371 21 C 4.241421 4.253021 5.569797 3.444962 4.457179 22 H 4.330998 4.346349 5.854876 3.105234 3.974787 23 H 5.147520 5.158119 6.523793 4.513017 5.499192 11 12 13 14 15 11 H 0.000000 12 C 2.206819 0.000000 13 H 2.915611 1.098733 0.000000 14 H 2.357958 1.096129 1.752216 0.000000 15 C 2.798172 3.192392 4.261028 3.367264 0.000000 16 H 3.620826 4.110971 5.131011 4.409377 1.081917 17 C 3.346651 2.822726 3.859196 2.821615 1.430820 18 H 4.389694 3.584066 4.514122 3.644483 2.215147 19 O 3.452012 3.100958 4.100898 2.577743 2.285313 20 O 2.548438 3.626155 4.690937 3.468165 1.394132 21 C 2.860653 3.448979 4.467473 2.881261 2.274487 22 H 2.370413 3.106777 3.985683 2.381551 2.944329 23 H 3.836210 4.517888 5.511658 3.857302 3.081909 16 17 18 19 20 16 H 0.000000 17 C 2.215967 0.000000 18 H 2.612457 1.082096 0.000000 19 O 3.205257 1.394421 2.070612 0.000000 20 O 2.071140 2.285289 3.205590 2.291415 0.000000 21 C 3.182862 2.274326 3.182704 1.421950 1.422223 22 H 3.937171 2.942711 3.935357 2.074632 2.075942 23 H 3.801519 3.082653 3.802491 2.066911 2.067000 21 22 23 21 C 0.000000 22 H 1.098829 0.000000 23 H 1.097596 1.799290 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099277 0.698797 -0.729882 2 6 0 1.126140 1.352874 0.065375 3 6 0 1.134143 -1.353494 0.048946 4 6 0 2.103086 -0.683724 -0.737798 5 1 0 2.694791 1.260216 -1.446869 6 1 0 1.048912 2.437298 -0.000363 7 1 0 1.062419 -2.437298 -0.031773 8 1 0 2.702219 -1.233414 -1.460870 9 6 0 0.803865 -0.788989 1.419692 10 1 0 1.547961 -1.164041 2.135737 11 1 0 -0.161463 -1.187853 1.750491 12 6 0 0.808378 0.768579 1.431378 13 1 0 1.566574 1.127816 2.140816 14 1 0 -0.148547 1.169822 1.784646 15 6 0 -0.719307 -0.710662 -0.949670 16 1 0 -0.567028 -1.297308 -1.845885 17 6 0 -0.719123 0.720137 -0.941842 18 1 0 -0.567092 1.315116 -1.832807 19 8 0 -1.810461 1.146321 -0.185696 20 8 0 -1.807659 -1.145076 -0.194436 21 6 0 -2.395843 -0.002231 0.414386 22 1 0 -2.199838 -0.005098 1.495588 23 1 0 -3.477642 -0.002935 0.228837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9179319 1.0251043 0.9608150 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0518043736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001925 -0.000425 -0.000516 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492833564 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 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 0.000172270 0.000156619 0.000365846 2 6 -0.016145501 -0.006110179 -0.009950939 3 6 -0.016108242 0.006050317 -0.009813737 4 6 0.000250713 -0.000151050 0.000387395 5 1 -0.000202181 0.000024681 -0.000217242 6 1 -0.000055419 -0.000009768 -0.000135953 7 1 -0.000117878 0.000028678 -0.000170079 8 1 -0.000199470 -0.000023740 -0.000217374 9 6 -0.000219160 0.000229015 0.000162740 10 1 -0.000056394 0.000067218 -0.000091539 11 1 0.000037341 -0.000357304 0.000266364 12 6 -0.000085184 0.000126443 0.000236018 13 1 -0.000103501 -0.000065818 -0.000053682 14 1 0.000161777 0.000030986 -0.000068497 15 6 0.016037451 -0.005217070 0.009870642 16 1 0.000109667 -0.000061627 0.000106014 17 6 0.016072659 0.005254829 0.009993059 18 1 0.000154653 0.000024348 0.000177794 19 8 -0.000279802 -0.000428085 -0.000245617 20 8 -0.000264052 0.000424769 -0.000244364 21 6 0.000496087 0.000160194 -0.000516510 22 1 0.000407064 -0.000151065 -0.000078543 23 1 -0.000062897 -0.000002392 0.000238203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016145501 RMS 0.004754436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013041620 RMS 0.001679434 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.74D-05 DEPred=-3.27D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 1.4270D+00 2.4237D-01 Trust test= 1.45D+00 RLast= 8.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00433 0.00850 0.01337 0.01658 0.02069 Eigenvalues --- 0.02164 0.02642 0.02696 0.02807 0.02998 Eigenvalues --- 0.03213 0.04175 0.04311 0.04581 0.04742 Eigenvalues --- 0.04941 0.05514 0.05872 0.06222 0.06413 Eigenvalues --- 0.07089 0.07411 0.07686 0.07784 0.07996 Eigenvalues --- 0.08376 0.09092 0.09345 0.10128 0.10162 Eigenvalues --- 0.10354 0.12116 0.12398 0.14789 0.15680 Eigenvalues --- 0.15767 0.17219 0.18847 0.24337 0.27216 Eigenvalues --- 0.28019 0.29704 0.31107 0.31567 0.31898 Eigenvalues --- 0.32525 0.32579 0.32865 0.33322 0.34124 Eigenvalues --- 0.34750 0.34763 0.34843 0.35348 0.35374 Eigenvalues --- 0.37054 0.39892 0.41918 0.43527 0.44307 Eigenvalues --- 0.477901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.23598503D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20157 -1.41600 -0.07628 0.40835 -0.11764 Iteration 1 RMS(Cart)= 0.00680732 RMS(Int)= 0.00008109 Iteration 2 RMS(Cart)= 0.00007135 RMS(Int)= 0.00004576 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004576 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67731 -0.00071 0.00030 -0.00049 -0.00018 2.67713 R2 2.61264 -0.00118 -0.00033 0.00006 -0.00026 2.61238 R3 2.05616 0.00004 0.00018 -0.00010 0.00008 2.05624 R4 2.05821 0.00000 0.00017 -0.00001 0.00017 2.05837 R5 2.87110 0.00003 0.00088 -0.00004 0.00078 2.87189 R6 4.14873 -0.01304 0.00000 0.00000 -0.00001 4.14872 R7 4.80732 -0.00575 -0.00909 -0.00009 -0.00920 4.79812 R8 2.67676 -0.00071 0.00034 -0.00041 -0.00007 2.67669 R9 2.05823 -0.00001 0.00013 -0.00003 0.00010 2.05833 R10 2.87008 -0.00027 0.00147 -0.00021 0.00125 2.87132 R11 4.15986 -0.01227 0.00000 0.00000 0.00000 4.15986 R12 4.81325 -0.00561 -0.00668 -0.00062 -0.00727 4.80598 R13 2.05620 0.00004 0.00022 -0.00014 0.00008 2.05628 R14 2.07617 -0.00012 -0.00032 0.00011 -0.00021 2.07596 R15 2.07042 -0.00146 0.00003 0.00012 0.00010 2.07052 R16 2.94347 -0.00067 -0.00061 -0.00032 -0.00096 2.94251 R17 4.47943 -0.00240 -0.02131 -0.01121 -0.03250 4.44693 R18 2.07630 -0.00013 -0.00047 0.00020 -0.00027 2.07604 R19 2.07138 -0.00015 -0.00024 -0.00004 -0.00028 2.07110 R20 2.04453 0.00227 -0.00124 0.00031 -0.00092 2.04361 R21 2.70386 0.00115 -0.00214 0.00024 -0.00186 2.70200 R22 2.63453 0.00055 -0.00101 0.00030 -0.00064 2.63388 R23 2.04486 0.00222 -0.00152 0.00028 -0.00119 2.04367 R24 2.63507 -0.00003 -0.00105 0.00018 -0.00086 2.63422 R25 2.68710 -0.00041 -0.00113 0.00012 -0.00101 2.68609 R26 2.68761 0.00061 -0.00106 0.00007 -0.00101 2.68660 R27 2.07649 -0.00108 -0.00008 0.00018 0.00017 2.07665 R28 2.07416 0.00001 -0.00030 -0.00043 -0.00074 2.07342 A1 2.05642 -0.00030 0.00004 0.00001 0.00005 2.05647 A2 2.10320 0.00006 -0.00143 0.00025 -0.00110 2.10209 A3 2.10678 0.00020 0.00154 -0.00066 0.00096 2.10774 A4 2.06518 -0.00033 -0.00162 0.00025 -0.00140 2.06378 A5 2.06097 0.00038 0.00132 0.00010 0.00141 2.06239 A6 1.75864 -0.00028 -0.00262 -0.00060 -0.00322 1.75542 A7 1.60229 -0.00104 -0.00476 -0.00080 -0.00553 1.59677 A8 2.00682 -0.00024 -0.00129 -0.00021 -0.00153 2.00529 A9 1.77182 0.00002 0.00489 -0.00022 0.00466 1.77648 A10 1.49327 -0.00037 0.00545 -0.00008 0.00539 1.49865 A11 1.69699 0.00062 0.00079 0.00060 0.00139 1.69838 A12 2.12463 0.00158 0.00200 0.00072 0.00266 2.12729 A13 2.06507 -0.00024 -0.00166 0.00038 -0.00131 2.06377 A14 2.06496 0.00056 0.00018 -0.00004 0.00011 2.06507 A15 1.75779 -0.00043 -0.00155 -0.00052 -0.00206 1.75574 A16 1.60405 -0.00095 -0.00197 -0.00032 -0.00225 1.60180 A17 2.00691 -0.00057 -0.00081 -0.00041 -0.00123 2.00568 A18 1.77370 0.00030 0.00478 -0.00031 0.00445 1.77815 A19 1.49355 -0.00025 0.00419 -0.00053 0.00367 1.49723 A20 1.68886 0.00061 0.00108 0.00097 0.00206 1.69092 A21 2.11528 0.00152 0.00171 0.00105 0.00271 2.11799 A22 2.05756 -0.00035 -0.00003 -0.00010 -0.00014 2.05742 A23 2.10656 0.00019 0.00165 -0.00069 0.00104 2.10759 A24 2.10236 0.00014 -0.00152 0.00047 -0.00097 2.10138 A25 1.89026 0.00010 -0.00111 -0.00025 -0.00134 1.88892 A26 1.90582 0.00041 -0.00056 0.00077 0.00015 1.90597 A27 1.95823 -0.00061 0.00000 -0.00012 -0.00009 1.95814 A28 1.85009 -0.00055 -0.00078 -0.00024 -0.00100 1.84909 A29 1.91188 0.00060 0.00036 -0.00063 -0.00030 1.91158 A30 1.94371 0.00005 0.00196 0.00045 0.00242 1.94613 A31 2.14545 -0.00125 -0.01109 -0.00530 -0.01643 2.12902 A32 1.95889 -0.00037 -0.00010 0.00007 -0.00004 1.95885 A33 1.88648 -0.00011 0.00010 0.00006 0.00018 1.88666 A34 1.90877 0.00032 -0.00153 0.00065 -0.00089 1.90788 A35 1.91112 0.00031 0.00081 -0.00071 0.00009 1.91121 A36 1.94543 -0.00006 0.00156 -0.00004 0.00154 1.94697 A37 1.84902 -0.00007 -0.00092 -0.00004 -0.00097 1.84805 A38 1.86443 0.00038 0.00017 -0.00004 0.00011 1.86453 A39 1.89711 0.00033 0.00283 0.00176 0.00464 1.90175 A40 2.14925 -0.00145 -0.00036 0.00046 0.00002 2.14928 A41 1.97106 -0.00047 0.00143 -0.00121 0.00007 1.97113 A42 1.88466 -0.00058 -0.00018 -0.00012 -0.00036 1.88429 A43 1.86588 0.00033 0.00035 -0.00017 0.00021 1.86609 A44 1.89753 -0.00012 0.00167 0.00153 0.00319 1.90072 A45 2.14760 -0.00174 -0.00010 0.00048 0.00031 2.14790 A46 1.88441 -0.00013 0.00008 -0.00008 -0.00007 1.88434 A47 1.96968 -0.00056 0.00267 -0.00126 0.00126 1.97094 A48 1.87986 0.00066 -0.00155 -0.00102 -0.00270 1.87716 A49 1.88007 0.00040 -0.00132 -0.00099 -0.00245 1.87762 A50 1.87355 -0.00040 -0.00079 -0.00017 -0.00111 1.87244 A51 1.92188 0.00055 0.00025 0.00040 0.00084 1.92272 A52 1.91232 -0.00015 0.00070 -0.00072 -0.00003 1.91230 A53 1.92340 0.00056 -0.00068 0.00055 -0.00014 1.92326 A54 1.91212 0.00010 0.00135 -0.00101 0.00041 1.91253 A55 1.92000 -0.00066 -0.00084 0.00090 0.00001 1.92000 A56 1.83434 -0.00164 0.01283 0.00675 0.01959 1.85393 D1 -3.03430 0.00028 -0.00501 0.00022 -0.00476 -3.03906 D2 0.69636 0.00068 -0.00162 0.00005 -0.00158 0.69478 D3 -1.12365 0.00000 -0.00145 -0.00033 -0.00177 -1.12541 D4 -1.53461 -0.00069 -0.00136 -0.00030 -0.00160 -1.53621 D5 -0.08716 0.00007 -0.00311 -0.00209 -0.00520 -0.09235 D6 -2.63968 0.00047 0.00028 -0.00226 -0.00202 -2.64170 D7 1.82349 -0.00021 0.00044 -0.00264 -0.00220 1.82129 D8 1.41253 -0.00090 0.00053 -0.00261 -0.00204 1.41050 D9 0.00030 -0.00018 0.00012 -0.00049 -0.00036 -0.00006 D10 2.94737 -0.00029 0.00136 -0.00230 -0.00092 2.94645 D11 -2.94642 0.00004 -0.00139 0.00172 0.00032 -2.94610 D12 0.00065 -0.00006 -0.00015 -0.00010 -0.00024 0.00041 D13 -0.66619 -0.00039 0.00306 0.00092 0.00400 -0.66219 D14 1.44314 -0.00031 0.00407 0.00012 0.00421 1.44736 D15 -2.83466 -0.00029 0.00224 0.00044 0.00270 -2.83196 D16 3.04530 0.00003 0.00647 0.00061 0.00707 3.05237 D17 -1.12855 0.00012 0.00748 -0.00020 0.00729 -1.12127 D18 0.87683 0.00013 0.00565 0.00013 0.00577 0.88260 D19 1.18951 -0.00025 0.00087 0.00060 0.00147 1.19097 D20 -2.98435 -0.00016 0.00189 -0.00020 0.00168 -2.98267 D21 -0.97896 -0.00015 0.00005 0.00012 0.00017 -0.97880 D22 1.28572 -0.00025 -0.00095 0.00045 -0.00051 1.28522 D23 -2.88813 -0.00016 0.00006 -0.00036 -0.00029 -2.88843 D24 -0.88275 -0.00015 -0.00177 -0.00003 -0.00181 -0.88455 D25 0.98591 0.00058 0.00295 0.00097 0.00393 0.98984 D26 3.01615 0.00054 0.00407 0.00157 0.00558 3.02173 D27 3.11724 0.00013 0.00192 0.00095 0.00289 3.12013 D28 -1.13570 0.00009 0.00304 0.00154 0.00454 -1.13116 D29 -1.11678 0.00007 0.00202 0.00085 0.00287 -1.11392 D30 0.91346 0.00003 0.00314 0.00144 0.00452 0.91797 D31 3.03191 -0.00009 0.00482 0.00016 0.00497 3.03687 D32 0.08435 0.00001 0.00318 0.00210 0.00529 0.08964 D33 -0.69164 -0.00073 0.00030 -0.00011 0.00022 -0.69143 D34 2.64399 -0.00063 -0.00134 0.00183 0.00054 2.64452 D35 1.11957 -0.00008 0.00073 0.00072 0.00145 1.12102 D36 -1.82799 0.00002 -0.00091 0.00266 0.00177 -1.82622 D37 1.53095 0.00071 0.00111 0.00093 0.00200 1.53295 D38 -1.41661 0.00081 -0.00053 0.00288 0.00232 -1.41429 D39 -1.46431 0.00044 0.00154 0.00212 0.00365 -1.46066 D40 2.81174 0.00081 0.00336 0.00214 0.00547 2.81721 D41 0.64810 0.00087 0.00124 0.00109 0.00232 0.65042 D42 1.11415 -0.00009 -0.00310 0.00211 -0.00099 1.11316 D43 -0.89299 0.00029 -0.00128 0.00213 0.00083 -0.89216 D44 -3.05663 0.00034 -0.00341 0.00108 -0.00233 -3.05895 D45 2.96787 0.00042 0.00265 0.00215 0.00480 2.97267 D46 0.96074 0.00080 0.00447 0.00217 0.00662 0.96735 D47 -1.20291 0.00085 0.00234 0.00113 0.00346 -1.19944 D48 2.86866 0.00007 0.00279 0.00174 0.00455 2.87320 D49 0.86152 0.00044 0.00461 0.00176 0.00636 0.86789 D50 -1.30212 0.00050 0.00249 0.00072 0.00321 -1.29891 D51 -0.98025 -0.00020 0.00114 0.00024 0.00138 -0.97887 D52 -3.00980 0.00010 -0.00015 -0.00049 -0.00060 -3.01040 D53 -3.11183 0.00011 0.00188 0.00013 0.00197 -3.10986 D54 1.14180 0.00041 0.00058 -0.00060 -0.00001 1.14179 D55 1.12403 0.00046 0.00125 0.00035 0.00157 1.12560 D56 -0.90552 0.00076 -0.00004 -0.00037 -0.00040 -0.90593 D57 -1.69308 -0.00013 -0.00157 0.00047 -0.00101 -1.69409 D58 2.55725 -0.00016 0.00043 0.00051 0.00101 2.55826 D59 0.47910 -0.00058 -0.00060 0.00116 0.00066 0.47976 D60 0.01160 -0.00029 -0.00277 -0.00136 -0.00413 0.00747 D61 -2.08347 -0.00013 -0.00338 -0.00099 -0.00439 -2.08786 D62 2.15958 -0.00020 -0.00368 -0.00048 -0.00418 2.15540 D63 2.11151 -0.00016 -0.00393 -0.00217 -0.00608 2.10544 D64 0.01645 0.00001 -0.00454 -0.00181 -0.00634 0.01011 D65 -2.02370 -0.00006 -0.00484 -0.00129 -0.00613 -2.02982 D66 -2.13077 -0.00042 -0.00349 -0.00259 -0.00604 -2.13682 D67 2.05735 -0.00026 -0.00411 -0.00223 -0.00631 2.05104 D68 0.01720 -0.00033 -0.00441 -0.00172 -0.00610 0.01111 D69 1.21477 -0.00021 0.01038 0.00379 0.01424 1.22901 D70 -0.00257 -0.00022 -0.00225 -0.00073 -0.00298 -0.00555 D71 1.89811 0.00277 -0.00823 -0.00077 -0.00905 1.88906 D72 -2.04151 -0.00018 -0.00441 -0.00238 -0.00677 -2.04828 D73 -1.90002 -0.00299 0.00230 -0.00037 0.00199 -1.89803 D74 0.00066 0.00001 -0.00368 -0.00041 -0.00409 -0.00343 D75 2.34422 -0.00295 0.00013 -0.00203 -0.00181 2.34242 D76 2.03526 0.00008 0.00105 0.00124 0.00230 2.03756 D77 -2.34725 0.00307 -0.00493 0.00120 -0.00378 -2.35102 D78 -0.00368 0.00011 -0.00112 -0.00041 -0.00149 -0.00517 D79 1.89931 0.00011 -0.00794 -0.00524 -0.01322 1.88609 D80 -2.55359 0.00299 -0.00992 -0.00539 -0.01530 -2.56889 D81 -0.11719 -0.00021 -0.00951 -0.00605 -0.01558 -0.13277 D82 -1.89520 -0.00017 0.00997 0.00615 0.01608 -1.87912 D83 0.12310 0.00009 0.01130 0.00671 0.01795 0.14105 D84 2.55543 -0.00315 0.01352 0.00608 0.01958 2.57501 D85 -0.19480 -0.00018 -0.01709 -0.01047 -0.02758 -0.22238 D86 1.89926 0.00058 -0.01824 -0.00968 -0.02794 1.87132 D87 -2.26991 0.00001 -0.01867 -0.00877 -0.02741 -2.29733 D88 0.19252 0.00023 0.01643 0.01022 0.02668 0.21920 D89 -1.90057 -0.00052 0.01698 0.00952 0.02642 -1.87415 D90 2.26777 -0.00012 0.01759 0.00870 0.02623 2.29400 D91 -1.57610 -0.00052 -0.00796 -0.00448 -0.01248 -1.58858 D92 0.48752 -0.00032 -0.00918 -0.00410 -0.01342 0.47410 D93 2.59766 -0.00026 -0.00847 -0.00443 -0.01299 2.58467 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.053716 0.001800 NO RMS Displacement 0.006812 0.001200 NO Predicted change in Energy=-1.729465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105443 0.697881 -0.650797 2 6 0 1.100725 1.353061 0.103029 3 6 0 1.111977 -1.353020 0.094591 4 6 0 2.110828 -0.684515 -0.654881 5 1 0 2.727883 1.258945 -1.344893 6 1 0 1.029313 2.437759 0.033859 7 1 0 1.048510 -2.437603 0.016787 8 1 0 2.737955 -1.236478 -1.352085 9 6 0 0.726607 -0.784819 1.450074 10 1 0 1.444790 -1.154759 2.194503 11 1 0 -0.248236 -1.188085 1.745963 12 6 0 0.725978 0.772276 1.456488 13 1 0 1.451486 1.136320 2.196768 14 1 0 -0.245777 1.173229 1.766487 15 6 0 -0.698088 -0.714651 -0.983320 16 1 0 -0.504496 -1.305357 -1.868237 17 6 0 -0.697857 0.715184 -0.982348 18 1 0 -0.500859 1.305801 -1.866614 19 8 0 -1.824028 1.144832 -0.282143 20 8 0 -1.820637 -1.144777 -0.277960 21 6 0 -2.421498 0.000390 0.312591 22 1 0 -2.247628 0.003024 1.397663 23 1 0 -3.498893 -0.001391 0.105033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416677 0.000000 3 C 2.397660 2.706118 0.000000 4 C 1.382412 2.397176 1.416443 0.000000 5 H 1.088115 2.180133 3.391995 2.152652 0.000000 6 H 2.157310 1.089244 3.792166 3.375297 2.485096 7 H 3.375505 3.792005 1.089221 2.157076 4.282399 8 H 2.152584 3.391695 2.179509 1.088138 2.495454 9 C 2.917747 2.554413 1.519439 2.521302 3.999240 10 H 3.458969 3.283566 2.135346 2.963735 4.472094 11 H 3.852419 3.313058 2.145790 3.403354 4.939498 12 C 2.519744 1.519737 2.553555 2.915122 3.477386 13 H 2.954406 2.133953 3.275855 3.447038 3.766642 14 H 3.405504 2.147674 3.319739 3.855882 4.304729 15 C 3.156835 2.948104 2.201305 2.828214 3.970277 16 H 3.508120 3.678290 2.543217 2.949169 4.159064 17 C 2.822891 2.195410 2.951739 3.155171 3.487522 18 H 2.939488 2.539055 3.676533 3.500081 3.270957 19 O 3.971953 2.957346 3.873153 4.355288 4.675719 20 O 4.352987 3.862474 2.963508 3.976220 5.254071 21 C 4.680578 3.778849 3.790078 4.684771 5.554039 22 H 4.860889 3.835381 3.850168 4.866394 5.818476 23 H 5.698144 4.794897 4.804908 5.702027 6.516401 6 7 8 9 10 6 H 0.000000 7 H 4.875429 0.000000 8 H 4.282559 2.484097 0.000000 9 C 3.533030 2.211250 3.478737 0.000000 10 H 4.212741 2.558353 3.775876 1.098553 0.000000 11 H 4.208346 2.496576 4.303206 1.095670 1.751753 12 C 2.211270 3.532717 3.996402 1.557109 2.185137 13 H 2.559326 4.205666 4.458646 2.184897 2.291089 14 H 2.495374 4.216009 4.943161 2.208982 2.908736 15 C 3.735807 2.649412 3.494951 2.820653 3.858002 16 H 4.470062 2.692048 3.283999 3.577396 4.508686 17 C 2.642547 3.740071 3.968689 3.193083 4.263801 18 H 2.689712 4.467753 4.149439 4.108258 5.131528 19 O 3.148503 4.601594 5.256149 3.637288 4.701815 20 O 4.588464 3.160740 4.684326 3.099052 4.095874 21 C 4.233976 4.251149 5.560661 3.438166 4.452432 22 H 4.304211 4.327586 5.826964 3.077258 3.950869 23 H 5.143848 5.159631 6.522800 4.503082 5.489640 11 12 13 14 15 11 H 0.000000 12 C 2.208145 0.000000 13 H 2.914642 1.098592 0.000000 14 H 2.361405 1.095979 1.751344 0.000000 15 C 2.806330 3.192425 4.261422 3.366023 0.000000 16 H 3.625170 4.109066 5.129514 4.406988 1.081430 17 C 3.356824 2.824621 3.860544 2.823167 1.429835 18 H 4.397045 3.582288 4.511258 3.644457 2.213896 19 O 3.469702 3.108724 4.107805 2.586226 2.284089 20 O 2.563315 3.628864 4.694089 3.468876 1.393792 21 C 2.861834 3.436701 4.454264 2.867600 2.271742 22 H 2.353215 3.072058 3.950490 2.347939 2.930053 23 H 3.829839 4.502725 5.493268 3.837046 3.088327 16 17 18 19 20 16 H 0.000000 17 C 2.214673 0.000000 18 H 2.611162 1.081464 0.000000 19 O 3.203168 1.393967 2.070564 0.000000 20 O 2.070505 2.283911 3.204835 2.289615 0.000000 21 C 3.183690 2.271285 3.184634 1.421417 1.421687 22 H 3.926381 2.928039 3.924785 2.074828 2.075447 23 H 3.815827 3.088961 3.818947 2.066133 2.066534 21 22 23 21 C 0.000000 22 H 1.098917 0.000000 23 H 1.097207 1.799049 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094671 0.703798 -0.729845 2 6 0 1.123101 1.353055 0.071087 3 6 0 1.135142 -1.352896 0.043516 4 6 0 2.100469 -0.678533 -0.743687 5 1 0 2.686370 1.270069 -1.446241 6 1 0 1.048307 2.438150 0.012539 7 1 0 1.068846 -2.436964 -0.038955 8 1 0 2.697195 -1.225238 -1.471063 9 6 0 0.808318 -0.794299 1.418235 10 1 0 1.558083 -1.168822 2.128447 11 1 0 -0.152691 -1.200297 1.753081 12 6 0 0.807296 0.762715 1.435405 13 1 0 1.563886 1.122191 2.146217 14 1 0 -0.150364 1.160822 1.789759 15 6 0 -0.719981 -0.708453 -0.950946 16 1 0 -0.564462 -1.292926 -1.847436 17 6 0 -0.720323 0.721342 -0.940127 18 1 0 -0.561881 1.318162 -1.827971 19 8 0 -1.815447 1.145351 -0.189086 20 8 0 -1.810895 -1.144229 -0.200838 21 6 0 -2.386233 -0.003583 0.422945 22 1 0 -2.165750 -0.008276 1.499506 23 1 0 -3.471573 -0.004721 0.262012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9157388 1.0256099 0.9621512 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1666148626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001699 -0.000686 -0.000448 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492876806 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0096 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 0.000225935 0.000356986 0.000511160 2 6 -0.015762844 -0.006081435 -0.009737509 3 6 -0.015846563 0.006082829 -0.009473400 4 6 0.000202750 -0.000376969 0.000431559 5 1 -0.000150544 -0.000060265 -0.000200634 6 1 -0.000316531 -0.000059114 -0.000301979 7 1 -0.000353384 0.000059203 -0.000307392 8 1 -0.000153108 0.000067357 -0.000204135 9 6 -0.000030104 -0.000082019 -0.000095776 10 1 0.000017664 0.000056766 -0.000008995 11 1 -0.000033124 -0.000165433 0.000204448 12 6 -0.000038060 0.000261675 -0.000001441 13 1 0.000010081 -0.000065722 -0.000007550 14 1 0.000051405 0.000004116 -0.000006075 15 6 0.016228846 -0.005887538 0.009879062 16 1 0.000000901 -0.000239561 -0.000111004 17 6 0.016273883 0.005900447 0.010097980 18 1 -0.000093902 0.000250433 -0.000103931 19 8 -0.000294291 -0.000144487 -0.000187415 20 8 -0.000300662 0.000141928 -0.000236131 21 6 0.000065363 0.000092714 -0.000254578 22 1 0.000339432 -0.000096967 -0.000043530 23 1 -0.000043144 -0.000014943 0.000157265 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273883 RMS 0.004751218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013006673 RMS 0.001676740 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.32D-05 DEPred=-1.73D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.4270D+00 2.9873D-01 Trust test= 2.50D+00 RLast= 9.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00851 0.01312 0.01403 0.02048 Eigenvalues --- 0.02164 0.02634 0.02684 0.02769 0.03038 Eigenvalues --- 0.03267 0.04156 0.04335 0.04621 0.04790 Eigenvalues --- 0.04953 0.05602 0.05862 0.06360 0.06747 Eigenvalues --- 0.07108 0.07373 0.07685 0.07832 0.07969 Eigenvalues --- 0.08372 0.08728 0.09292 0.10049 0.10313 Eigenvalues --- 0.10377 0.12326 0.12415 0.14787 0.15685 Eigenvalues --- 0.15919 0.17194 0.18813 0.24117 0.27177 Eigenvalues --- 0.28158 0.30164 0.31539 0.31648 0.31956 Eigenvalues --- 0.32525 0.32581 0.32720 0.33309 0.34146 Eigenvalues --- 0.34747 0.34762 0.34818 0.35347 0.35369 Eigenvalues --- 0.36554 0.39862 0.41651 0.43812 0.44341 Eigenvalues --- 0.490931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.02828141D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61854 -2.40633 0.64903 0.27494 -0.13618 Iteration 1 RMS(Cart)= 0.00846295 RMS(Int)= 0.00013011 Iteration 2 RMS(Cart)= 0.00011901 RMS(Int)= 0.00006255 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006255 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67713 -0.00068 -0.00031 -0.00032 -0.00061 2.67652 R2 2.61238 -0.00094 0.00018 0.00049 0.00071 2.61310 R3 2.05624 0.00001 0.00005 0.00003 0.00008 2.05632 R4 2.05837 -0.00002 0.00009 -0.00004 0.00005 2.05843 R5 2.87189 -0.00010 0.00063 -0.00029 0.00026 2.87214 R6 4.14872 -0.01301 -0.00001 0.00000 0.00000 4.14873 R7 4.79812 -0.00556 -0.00509 -0.00154 -0.00669 4.79143 R8 2.67669 -0.00069 -0.00018 -0.00040 -0.00056 2.67613 R9 2.05833 -0.00002 0.00001 0.00002 0.00003 2.05836 R10 2.87132 -0.00046 0.00090 -0.00036 0.00052 2.87185 R11 4.15986 -0.01229 -0.00001 0.00000 0.00000 4.15986 R12 4.80598 -0.00549 -0.00364 -0.00241 -0.00601 4.79997 R13 2.05628 0.00001 0.00004 0.00002 0.00005 2.05634 R14 2.07596 -0.00001 -0.00017 0.00013 -0.00005 2.07592 R15 2.07052 -0.00134 0.00006 0.00017 0.00014 2.07066 R16 2.94251 -0.00055 -0.00043 0.00063 0.00013 2.94264 R17 4.44693 -0.00228 -0.03257 -0.00992 -0.04245 4.40448 R18 2.07604 -0.00002 -0.00019 0.00006 -0.00013 2.07591 R19 2.07110 -0.00005 -0.00030 0.00000 -0.00030 2.07080 R20 2.04361 0.00241 -0.00021 0.00000 -0.00022 2.04339 R21 2.70200 0.00186 -0.00122 0.00085 -0.00035 2.70164 R22 2.63388 0.00077 -0.00065 0.00071 0.00015 2.63403 R23 2.04367 0.00238 -0.00047 0.00007 -0.00037 2.04331 R24 2.63422 0.00021 -0.00101 0.00089 -0.00011 2.63410 R25 2.68609 -0.00006 -0.00144 0.00037 -0.00104 2.68505 R26 2.68660 0.00092 -0.00145 0.00042 -0.00105 2.68555 R27 2.07665 -0.00111 0.00104 -0.00059 0.00053 2.07718 R28 2.07342 0.00001 -0.00038 -0.00053 -0.00090 2.07252 A1 2.05647 -0.00028 -0.00023 0.00019 -0.00005 2.05642 A2 2.10209 0.00014 -0.00122 0.00044 -0.00081 2.10128 A3 2.10774 0.00010 0.00042 -0.00077 -0.00040 2.10734 A4 2.06378 -0.00023 -0.00123 0.00096 -0.00029 2.06348 A5 2.06239 0.00023 0.00091 -0.00027 0.00066 2.06305 A6 1.75542 -0.00020 -0.00145 -0.00068 -0.00214 1.75328 A7 1.59677 -0.00091 -0.00334 -0.00047 -0.00380 1.59296 A8 2.00529 -0.00018 -0.00067 0.00018 -0.00053 2.00476 A9 1.77648 -0.00008 0.00195 -0.00158 0.00039 1.77686 A10 1.49865 -0.00050 0.00262 -0.00174 0.00089 1.49954 A11 1.69838 0.00061 0.00145 0.00074 0.00216 1.70054 A12 2.12729 0.00159 0.00229 0.00091 0.00316 2.13045 A13 2.06377 -0.00015 -0.00096 0.00091 -0.00007 2.06369 A14 2.06507 0.00043 -0.00020 -0.00040 -0.00063 2.06444 A15 1.75574 -0.00036 -0.00062 -0.00084 -0.00142 1.75432 A16 1.60180 -0.00086 -0.00103 -0.00058 -0.00159 1.60021 A17 2.00568 -0.00051 -0.00058 0.00034 -0.00023 2.00545 A18 1.77815 0.00019 0.00143 -0.00164 -0.00022 1.77793 A19 1.49723 -0.00038 0.00110 -0.00194 -0.00084 1.49639 A20 1.69092 0.00062 0.00245 0.00097 0.00339 1.69431 A21 2.11799 0.00155 0.00287 0.00121 0.00405 2.12204 A22 2.05742 -0.00031 -0.00057 0.00016 -0.00042 2.05700 A23 2.10759 0.00007 0.00053 -0.00077 -0.00028 2.10731 A24 2.10138 0.00021 -0.00092 0.00052 -0.00045 2.10094 A25 1.88892 0.00007 -0.00110 -0.00020 -0.00127 1.88765 A26 1.90597 0.00046 0.00040 0.00009 0.00044 1.90641 A27 1.95814 -0.00054 -0.00039 0.00016 -0.00017 1.95797 A28 1.84909 -0.00050 -0.00058 -0.00036 -0.00090 1.84819 A29 1.91158 0.00059 -0.00105 0.00000 -0.00109 1.91049 A30 1.94613 -0.00006 0.00260 0.00026 0.00284 1.94896 A31 2.12902 -0.00107 -0.01640 -0.00356 -0.01996 2.10906 A32 1.95885 -0.00029 -0.00039 0.00006 -0.00033 1.95852 A33 1.88666 -0.00014 0.00031 -0.00012 0.00020 1.88686 A34 1.90788 0.00034 -0.00010 -0.00014 -0.00025 1.90763 A35 1.91121 0.00029 -0.00095 0.00021 -0.00074 1.91047 A36 1.94697 -0.00014 0.00157 0.00014 0.00172 1.94868 A37 1.84805 -0.00004 -0.00048 -0.00018 -0.00066 1.84739 A38 1.86453 0.00036 -0.00022 0.00015 -0.00011 1.86442 A39 1.90175 0.00034 0.00579 0.00092 0.00681 1.90856 A40 2.14928 -0.00139 -0.00069 0.00130 0.00061 2.14989 A41 1.97113 -0.00050 -0.00097 -0.00063 -0.00162 1.96950 A42 1.88429 -0.00062 -0.00060 -0.00035 -0.00102 1.88327 A43 1.86609 0.00027 0.00002 -0.00012 -0.00005 1.86604 A44 1.90072 -0.00006 0.00482 0.00090 0.00573 1.90645 A45 2.14790 -0.00164 -0.00041 0.00113 0.00074 2.14864 A46 1.88434 -0.00019 -0.00041 -0.00031 -0.00082 1.88352 A47 1.97094 -0.00062 -0.00037 -0.00064 -0.00098 1.96997 A48 1.87716 0.00069 -0.00282 -0.00020 -0.00328 1.87388 A49 1.87762 0.00045 -0.00269 -0.00011 -0.00308 1.87453 A50 1.87244 -0.00036 -0.00122 -0.00057 -0.00205 1.87039 A51 1.92272 0.00046 0.00148 -0.00147 0.00032 1.92304 A52 1.91230 -0.00014 0.00007 0.00070 0.00072 1.91302 A53 1.92326 0.00054 0.00121 -0.00092 0.00023 1.92350 A54 1.91253 0.00007 0.00013 0.00083 0.00108 1.91361 A55 1.92000 -0.00056 -0.00165 0.00141 -0.00033 1.91968 A56 1.85393 -0.00170 0.01961 0.00684 0.02648 1.88040 D1 -3.03906 0.00034 -0.00177 0.00168 -0.00010 -3.03916 D2 0.69478 0.00070 0.00029 0.00010 0.00038 0.69516 D3 -1.12541 0.00003 -0.00085 -0.00028 -0.00111 -1.12652 D4 -1.53621 -0.00071 -0.00057 -0.00056 -0.00112 -1.53734 D5 -0.09235 0.00012 -0.00797 0.00080 -0.00717 -0.09952 D6 -2.64170 0.00048 -0.00591 -0.00078 -0.00670 -2.64840 D7 1.82129 -0.00019 -0.00704 -0.00116 -0.00818 1.81311 D8 1.41050 -0.00093 -0.00677 -0.00144 -0.00820 1.40230 D9 -0.00006 -0.00020 -0.00059 -0.00031 -0.00089 -0.00095 D10 2.94645 -0.00028 -0.00661 -0.00084 -0.00745 2.93901 D11 -2.94610 0.00002 0.00579 0.00044 0.00626 -2.93985 D12 0.00041 -0.00006 -0.00023 -0.00009 -0.00030 0.00011 D13 -0.66219 -0.00043 0.00229 0.00049 0.00278 -0.65940 D14 1.44736 -0.00034 0.00106 0.00071 0.00179 1.44914 D15 -2.83196 -0.00030 0.00061 0.00036 0.00099 -2.83097 D16 3.05237 -0.00006 0.00450 -0.00131 0.00318 3.05555 D17 -1.12127 0.00003 0.00328 -0.00109 0.00218 -1.11909 D18 0.88260 0.00008 0.00283 -0.00143 0.00138 0.88398 D19 1.19097 -0.00024 0.00172 0.00005 0.00176 1.19273 D20 -2.98267 -0.00015 0.00050 0.00027 0.00076 -2.98191 D21 -0.97880 -0.00010 0.00004 -0.00007 -0.00004 -0.97884 D22 1.28522 -0.00022 0.00016 0.00032 0.00050 1.28572 D23 -2.88843 -0.00013 -0.00106 0.00054 -0.00050 -2.88892 D24 -0.88455 -0.00008 -0.00151 0.00020 -0.00130 -0.88585 D25 0.98984 0.00050 0.00292 0.00020 0.00312 0.99295 D26 3.02173 0.00039 0.00490 0.00023 0.00506 3.02679 D27 3.12013 0.00016 0.00171 0.00043 0.00216 3.12229 D28 -1.13116 0.00004 0.00369 0.00046 0.00410 -1.12706 D29 -1.11392 0.00013 0.00191 0.00044 0.00235 -1.11157 D30 0.91797 0.00002 0.00389 0.00048 0.00429 0.92227 D31 3.03687 -0.00015 0.00207 -0.00160 0.00049 3.03736 D32 0.08964 -0.00005 0.00792 -0.00092 0.00700 0.09664 D33 -0.69143 -0.00074 -0.00133 0.00004 -0.00126 -0.69268 D34 2.64452 -0.00065 0.00453 0.00071 0.00526 2.64978 D35 1.12102 -0.00009 0.00113 0.00055 0.00169 1.12270 D36 -1.82622 0.00001 0.00698 0.00122 0.00820 -1.81802 D37 1.53295 0.00074 0.00137 0.00093 0.00229 1.53524 D38 -1.41429 0.00084 0.00722 0.00160 0.00880 -1.40549 D39 -1.46066 0.00045 0.00615 0.00050 0.00665 -1.45401 D40 2.81721 0.00077 0.00721 0.00099 0.00817 2.82538 D41 0.65042 0.00089 0.00386 0.00048 0.00432 0.65474 D42 1.11316 -0.00002 0.00273 0.00228 0.00502 1.11818 D43 -0.89216 0.00030 0.00379 0.00277 0.00654 -0.88561 D44 -3.05895 0.00042 0.00043 0.00226 0.00270 -3.05626 D45 2.97267 0.00038 0.00547 0.00102 0.00647 2.97915 D46 0.96735 0.00071 0.00654 0.00151 0.00800 0.97535 D47 -1.19944 0.00083 0.00318 0.00099 0.00415 -1.19529 D48 2.87320 0.00003 0.00545 0.00069 0.00614 2.87935 D49 0.86789 0.00036 0.00651 0.00118 0.00767 0.87555 D50 -1.29891 0.00048 0.00315 0.00066 0.00382 -1.29509 D51 -0.97887 -0.00017 0.00094 -0.00014 0.00079 -0.97808 D52 -3.01040 0.00020 -0.00118 -0.00028 -0.00143 -3.01183 D53 -3.10986 0.00006 0.00173 -0.00024 0.00146 -3.10840 D54 1.14179 0.00043 -0.00039 -0.00038 -0.00075 1.14104 D55 1.12560 0.00036 0.00128 -0.00048 0.00074 1.12635 D56 -0.90593 0.00073 -0.00084 -0.00063 -0.00147 -0.90740 D57 -1.69409 -0.00016 -0.00025 0.00069 0.00055 -1.69354 D58 2.55826 -0.00020 0.00114 0.00107 0.00230 2.56056 D59 0.47976 -0.00057 0.00134 0.00115 0.00262 0.48237 D60 0.00747 -0.00028 -0.00403 -0.00068 -0.00472 0.00275 D61 -2.08786 -0.00011 -0.00353 -0.00071 -0.00426 -2.09211 D62 2.15540 -0.00016 -0.00328 -0.00070 -0.00401 2.15139 D63 2.10544 -0.00015 -0.00638 -0.00082 -0.00717 2.09826 D64 0.01011 0.00002 -0.00588 -0.00085 -0.00671 0.00340 D65 -2.02982 -0.00003 -0.00563 -0.00084 -0.00646 -2.03629 D66 -2.13682 -0.00044 -0.00619 -0.00111 -0.00727 -2.14408 D67 2.05104 -0.00027 -0.00569 -0.00113 -0.00680 2.04424 D68 0.01111 -0.00031 -0.00544 -0.00113 -0.00656 0.00455 D69 1.22901 -0.00025 0.01379 0.00368 0.01759 1.24660 D70 -0.00555 -0.00019 -0.00225 -0.00008 -0.00232 -0.00787 D71 1.88906 0.00287 -0.00605 -0.00073 -0.00679 1.88226 D72 -2.04828 -0.00017 -0.00767 -0.00091 -0.00857 -2.05685 D73 -1.89803 -0.00302 0.00091 0.00088 0.00182 -1.89621 D74 -0.00343 0.00004 -0.00289 0.00023 -0.00265 -0.00608 D75 2.34242 -0.00300 -0.00451 0.00005 -0.00442 2.33799 D76 2.03756 0.00008 0.00409 0.00090 0.00504 2.04260 D77 -2.35102 0.00314 0.00029 0.00025 0.00057 -2.35045 D78 -0.00517 0.00010 -0.00133 0.00007 -0.00120 -0.00638 D79 1.88609 0.00010 -0.01505 -0.00320 -0.01833 1.86775 D80 -2.56889 0.00302 -0.01484 -0.00462 -0.01946 -2.58836 D81 -0.13277 -0.00017 -0.01751 -0.00368 -0.02123 -0.15400 D82 -1.87912 -0.00012 0.01730 0.00341 0.02063 -1.85849 D83 0.14105 0.00006 0.01963 0.00358 0.02315 0.16420 D84 2.57501 -0.00316 0.01821 0.00429 0.02243 2.59744 D85 -0.22238 -0.00014 -0.03051 -0.00582 -0.03632 -0.25870 D86 1.87132 0.00055 -0.02893 -0.00812 -0.03709 1.83423 D87 -2.29733 0.00006 -0.02999 -0.00686 -0.03682 -2.33415 D88 0.21920 0.00019 0.02969 0.00588 0.03559 0.25479 D89 -1.87415 -0.00046 0.02794 0.00853 0.03631 -1.83784 D90 2.29400 -0.00015 0.02914 0.00683 0.03587 2.32986 D91 -1.58858 -0.00048 -0.01310 -0.00249 -0.01568 -1.60426 D92 0.47410 -0.00032 -0.01294 -0.00467 -0.01786 0.45624 D93 2.58467 -0.00024 -0.01308 -0.00332 -0.01658 2.56810 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.068678 0.001800 NO RMS Displacement 0.008469 0.001200 NO Predicted change in Energy=-1.367409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102977 0.698139 -0.647018 2 6 0 1.097101 1.352358 0.105492 3 6 0 1.109115 -1.353215 0.095829 4 6 0 2.108524 -0.684631 -0.652269 5 1 0 2.721734 1.259510 -1.344218 6 1 0 1.025948 2.437145 0.037020 7 1 0 1.045826 -2.437795 0.017635 8 1 0 2.731834 -1.235684 -1.353647 9 6 0 0.724507 -0.785869 1.452195 10 1 0 1.447046 -1.152587 2.193962 11 1 0 -0.246949 -1.194569 1.752024 12 6 0 0.719767 0.771290 1.458264 13 1 0 1.442599 1.136606 2.200429 14 1 0 -0.252941 1.171446 1.765726 15 6 0 -0.697860 -0.715023 -0.987357 16 1 0 -0.498878 -1.307300 -1.869885 17 6 0 -0.696664 0.714624 -0.987913 18 1 0 -0.491173 1.304724 -1.870354 19 8 0 -1.830489 1.144676 -0.300546 20 8 0 -1.828054 -1.142307 -0.292399 21 6 0 -2.413569 0.002891 0.312003 22 1 0 -2.211285 0.007293 1.392416 23 1 0 -3.495619 0.001523 0.133169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416355 0.000000 3 C 2.397423 2.705618 0.000000 4 C 1.382790 2.397186 1.416147 0.000000 5 H 1.088158 2.179384 3.391255 2.152790 0.000000 6 H 2.156860 1.089272 3.791729 3.375289 2.484016 7 H 3.375412 3.791518 1.089235 2.156776 4.281749 8 H 2.152779 3.391077 2.178993 1.088166 2.495233 9 C 2.917045 2.554301 1.519715 2.520818 3.999052 10 H 3.453491 3.280080 2.134622 2.959319 4.467859 11 H 3.854853 3.317285 2.146407 3.404250 4.941892 12 C 2.520086 1.519873 2.553692 2.915939 3.478525 13 H 2.955724 2.134169 3.277158 3.449384 3.770387 14 H 3.405246 2.147492 3.319287 3.855935 4.304440 15 C 3.155558 2.947926 2.201304 2.826481 3.964815 16 H 3.505259 3.677370 2.540036 2.944291 4.151769 17 C 2.820367 2.195411 2.951490 3.152721 3.479842 18 H 2.931572 2.535517 3.673070 3.492805 3.256015 19 O 3.973864 2.962901 3.877866 4.357281 4.671743 20 O 4.354997 3.864997 2.970213 3.979399 5.251249 21 C 4.669291 3.766765 3.780881 4.674595 5.540172 22 H 4.821765 3.796155 3.815387 4.829104 5.778572 23 H 5.695458 4.787337 4.800030 5.700362 6.513116 6 7 8 9 10 6 H 0.000000 7 H 4.875019 0.000000 8 H 4.281784 2.483567 0.000000 9 C 3.532904 2.211350 3.479144 0.000000 10 H 4.209027 2.559128 3.774005 1.098528 0.000000 11 H 4.213176 2.494992 4.303490 1.095746 1.751196 12 C 2.211053 3.532697 3.997900 1.557178 2.184374 13 H 2.558386 4.206942 4.463333 2.184358 2.289207 14 H 2.495191 4.215357 4.943040 2.210155 2.911094 15 C 3.735911 2.649224 3.488274 2.824812 3.861719 16 H 4.470152 2.688282 3.272481 3.578377 4.508371 17 C 2.642907 3.739671 3.961320 3.197707 4.266884 18 H 2.687398 4.464674 4.136234 4.109475 5.129692 19 O 3.153357 4.605271 5.252612 3.650631 4.716166 20 O 4.589806 3.167585 4.682685 3.112270 4.111980 21 C 4.222735 4.243939 5.548300 3.430700 4.447612 22 H 4.268602 4.298517 5.789670 3.041637 3.920610 23 H 5.136737 5.156388 6.520925 4.491022 5.478026 11 12 13 14 15 11 H 0.000000 12 C 2.210302 0.000000 13 H 2.913763 1.098522 0.000000 14 H 2.366062 1.095819 1.750725 0.000000 15 C 2.817356 3.193722 4.262872 3.366925 0.000000 16 H 3.632411 4.108797 5.129276 4.407078 1.081314 17 C 3.369647 2.827237 3.862646 2.826323 1.429648 18 H 4.407690 3.581986 4.509879 3.646312 2.213997 19 O 3.491806 3.120359 4.119229 2.599779 2.283208 20 O 2.585013 3.635666 4.701575 3.474235 1.393871 21 C 2.863882 3.423762 4.440889 2.854320 2.268788 22 H 2.330752 3.029702 3.908849 2.308619 2.911275 23 H 3.821673 4.485298 5.472474 3.814304 3.097817 16 17 18 19 20 16 H 0.000000 17 C 2.214762 0.000000 18 H 2.612036 1.081271 0.000000 19 O 3.201281 1.393908 2.069705 0.000000 20 O 2.069394 2.282975 3.203928 2.286999 0.000000 21 C 3.184852 2.268063 3.186387 1.420870 1.421130 22 H 3.911918 2.908670 3.909959 2.074793 2.075343 23 H 3.834801 3.098304 3.839157 2.065808 2.066453 21 22 23 21 C 0.000000 22 H 1.099196 0.000000 23 H 1.096729 1.798680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090377 0.708048 -0.730684 2 6 0 1.120419 1.353161 0.074965 3 6 0 1.135856 -1.352170 0.038748 4 6 0 2.097659 -0.674595 -0.749479 5 1 0 2.674529 1.277209 -1.451038 6 1 0 1.044533 2.438414 0.020373 7 1 0 1.070487 -2.436073 -0.046771 8 1 0 2.687762 -1.217759 -1.484909 9 6 0 0.815257 -0.798504 1.417227 10 1 0 1.572723 -1.170905 2.120311 11 1 0 -0.140280 -1.211882 1.758881 12 6 0 0.808568 0.758515 1.438476 13 1 0 1.565292 1.118111 2.148976 14 1 0 -0.149022 1.153879 1.795584 15 6 0 -0.721421 -0.707110 -0.951281 16 1 0 -0.563709 -1.290572 -1.847907 17 6 0 -0.722312 0.722478 -0.938156 18 1 0 -0.559795 1.321349 -1.823644 19 8 0 -1.822845 1.143811 -0.193654 20 8 0 -1.816732 -1.143136 -0.207607 21 6 0 -2.374543 -0.004861 0.434878 22 1 0 -2.121202 -0.010371 1.504466 23 1 0 -3.463859 -0.006574 0.307592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9132183 1.0255354 0.9630922 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1967426025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001303 -0.001157 -0.000420 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492913936 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0096 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 0.000124066 0.000144925 0.000237279 2 6 -0.015634103 -0.005896554 -0.009505152 3 6 -0.015800276 0.005923174 -0.009204362 4 6 0.000018065 -0.000155472 0.000137485 5 1 0.000001956 -0.000079432 -0.000053837 6 1 -0.000387498 -0.000081953 -0.000343813 7 1 -0.000386820 0.000077852 -0.000318945 8 1 -0.000001240 0.000084653 -0.000058829 9 6 0.000155075 -0.000244776 -0.000164614 10 1 0.000037379 0.000039856 0.000041424 11 1 -0.000099260 0.000079182 0.000140855 12 6 0.000059169 0.000210366 -0.000079033 13 1 0.000061029 -0.000053521 0.000020376 14 1 -0.000039178 -0.000032005 0.000039071 15 6 0.016160547 -0.006227298 0.009736688 16 1 -0.000043827 -0.000210286 -0.000139811 17 6 0.016203388 0.006231489 0.009928433 18 1 -0.000208932 0.000244304 -0.000172932 19 8 -0.000171173 0.000149704 -0.000052428 20 8 -0.000185100 -0.000131761 -0.000134083 21 6 -0.000131233 0.000071500 0.000111112 22 1 0.000235200 -0.000111984 -0.000103247 23 1 0.000032768 -0.000031964 -0.000061637 ------------------------------------------------------------------- Cartesian Forces: Max 0.016203388 RMS 0.004716673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012961823 RMS 0.001672811 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.71D-05 DEPred=-1.37D-05 R= 2.72D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8583D-01 Trust test= 2.72D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00851 0.01231 0.01360 0.02054 Eigenvalues --- 0.02165 0.02587 0.02663 0.02733 0.03000 Eigenvalues --- 0.03295 0.04132 0.04362 0.04552 0.04684 Eigenvalues --- 0.04933 0.05493 0.05856 0.06178 0.06451 Eigenvalues --- 0.07041 0.07299 0.07629 0.07816 0.07964 Eigenvalues --- 0.08199 0.08491 0.09304 0.10008 0.10257 Eigenvalues --- 0.10322 0.12386 0.12429 0.14775 0.15685 Eigenvalues --- 0.15963 0.17241 0.18795 0.24095 0.27175 Eigenvalues --- 0.28190 0.30353 0.31329 0.31645 0.31934 Eigenvalues --- 0.32525 0.32629 0.32896 0.33355 0.34117 Eigenvalues --- 0.34748 0.34763 0.34812 0.35348 0.35377 Eigenvalues --- 0.36707 0.39800 0.42162 0.44285 0.45624 Eigenvalues --- 0.502301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.87448985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92704 -1.65088 0.51555 0.32658 -0.11829 Iteration 1 RMS(Cart)= 0.00326943 RMS(Int)= 0.00004041 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003765 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67652 -0.00052 -0.00042 0.00010 -0.00032 2.67620 R2 2.61310 -0.00104 0.00102 -0.00068 0.00031 2.61341 R3 2.05632 0.00000 -0.00001 0.00002 0.00002 2.05634 R4 2.05843 -0.00003 -0.00008 -0.00009 -0.00017 2.05826 R5 2.87214 -0.00011 -0.00045 0.00026 -0.00013 2.87201 R6 4.14873 -0.01296 0.00001 0.00000 0.00000 4.14873 R7 4.79143 -0.00544 0.00196 -0.00043 0.00158 4.79301 R8 2.67613 -0.00055 -0.00046 0.00007 -0.00039 2.67574 R9 2.05836 -0.00003 -0.00005 -0.00012 -0.00017 2.05819 R10 2.87185 -0.00053 -0.00064 0.00030 -0.00034 2.87151 R11 4.15986 -0.01228 0.00000 0.00000 0.00000 4.15986 R12 4.79997 -0.00543 0.00082 -0.00019 0.00062 4.80059 R13 2.05634 0.00000 -0.00003 0.00004 0.00001 2.05635 R14 2.07592 0.00004 0.00018 -0.00008 0.00010 2.07601 R15 2.07066 -0.00130 0.00006 0.00018 0.00029 2.07095 R16 2.94264 -0.00059 0.00100 -0.00030 0.00074 2.94338 R17 4.40448 -0.00224 -0.01282 -0.00533 -0.01817 4.38631 R18 2.07591 0.00004 0.00015 -0.00009 0.00006 2.07597 R19 2.07080 0.00003 -0.00001 -0.00002 -0.00003 2.07076 R20 2.04339 0.00237 0.00062 -0.00027 0.00035 2.04374 R21 2.70164 0.00223 0.00150 0.00009 0.00158 2.70323 R22 2.63403 0.00082 0.00062 -0.00025 0.00032 2.63435 R23 2.04331 0.00234 0.00072 -0.00026 0.00042 2.04373 R24 2.63410 0.00031 0.00049 0.00005 0.00054 2.63465 R25 2.68505 0.00018 -0.00007 -0.00012 -0.00022 2.68484 R26 2.68555 0.00112 -0.00019 -0.00016 -0.00034 2.68520 R27 2.07718 -0.00123 0.00038 -0.00031 0.00001 2.07719 R28 2.07252 -0.00002 -0.00026 -0.00019 -0.00045 2.07206 A1 2.05642 -0.00027 -0.00006 -0.00019 -0.00024 2.05618 A2 2.10128 0.00019 0.00016 0.00044 0.00058 2.10186 A3 2.10734 0.00006 -0.00119 -0.00007 -0.00129 2.10605 A4 2.06348 -0.00017 0.00097 -0.00001 0.00094 2.06442 A5 2.06305 0.00015 -0.00070 0.00010 -0.00062 2.06242 A6 1.75328 -0.00019 0.00069 -0.00011 0.00058 1.75386 A7 1.59296 -0.00087 0.00112 0.00002 0.00113 1.59410 A8 2.00476 -0.00015 0.00081 0.00032 0.00115 2.00591 A9 1.77686 -0.00012 -0.00353 -0.00135 -0.00490 1.77197 A10 1.49954 -0.00053 -0.00365 -0.00154 -0.00519 1.49436 A11 1.70054 0.00063 0.00092 0.00077 0.00171 1.70226 A12 2.13045 0.00160 0.00075 0.00070 0.00149 2.13193 A13 2.06369 -0.00011 0.00111 -0.00002 0.00108 2.06477 A14 2.06444 0.00036 -0.00080 0.00008 -0.00070 2.06373 A15 1.75432 -0.00037 0.00038 -0.00042 -0.00006 1.75426 A16 1.60021 -0.00086 0.00046 -0.00077 -0.00033 1.59988 A17 2.00545 -0.00049 0.00081 0.00038 0.00118 2.00663 A18 1.77793 0.00017 -0.00392 -0.00145 -0.00537 1.77256 A19 1.49639 -0.00039 -0.00384 -0.00124 -0.00508 1.49131 A20 1.69431 0.00065 0.00151 0.00115 0.00268 1.69699 A21 2.12204 0.00157 0.00155 0.00117 0.00275 2.12479 A22 2.05700 -0.00027 -0.00024 -0.00012 -0.00035 2.05664 A23 2.10731 0.00001 -0.00116 -0.00013 -0.00131 2.10600 A24 2.10094 0.00025 0.00040 0.00038 0.00076 2.10170 A25 1.88765 0.00006 -0.00009 0.00005 -0.00005 1.88759 A26 1.90641 0.00048 0.00023 0.00101 0.00128 1.90769 A27 1.95797 -0.00050 -0.00004 -0.00028 -0.00036 1.95761 A28 1.84819 -0.00046 0.00002 -0.00033 -0.00033 1.84786 A29 1.91049 0.00058 -0.00077 -0.00040 -0.00114 1.90934 A30 1.94896 -0.00014 0.00063 -0.00005 0.00058 1.94954 A31 2.10906 -0.00096 -0.00513 -0.00063 -0.00574 2.10332 A32 1.95852 -0.00024 -0.00022 -0.00018 -0.00039 1.95813 A33 1.88686 -0.00015 0.00000 0.00027 0.00025 1.88711 A34 1.90763 0.00035 0.00053 0.00035 0.00088 1.90851 A35 1.91047 0.00028 -0.00082 -0.00023 -0.00105 1.90942 A36 1.94868 -0.00019 0.00030 -0.00022 0.00007 1.94876 A37 1.84739 -0.00003 0.00022 0.00005 0.00027 1.84767 A38 1.86442 0.00035 -0.00019 -0.00016 -0.00032 1.86410 A39 1.90856 0.00029 0.00260 0.00003 0.00258 1.91114 A40 2.14989 -0.00138 0.00048 0.00021 0.00069 2.15058 A41 1.96950 -0.00050 -0.00194 -0.00001 -0.00196 1.96754 A42 1.88327 -0.00062 -0.00047 -0.00006 -0.00050 1.88277 A43 1.86604 0.00022 -0.00022 -0.00019 -0.00043 1.86561 A44 1.90645 -0.00009 0.00282 0.00013 0.00295 1.90940 A45 2.14864 -0.00160 0.00046 0.00003 0.00047 2.14911 A46 1.88352 -0.00019 -0.00071 0.00003 -0.00063 1.88288 A47 1.96997 -0.00064 -0.00230 0.00014 -0.00220 1.96777 A48 1.87388 0.00066 -0.00111 -0.00043 -0.00139 1.87249 A49 1.87453 0.00044 -0.00125 -0.00029 -0.00139 1.87314 A50 1.87039 -0.00032 -0.00057 0.00009 -0.00035 1.87004 A51 1.92304 0.00042 -0.00039 0.00031 -0.00026 1.92278 A52 1.91302 -0.00018 0.00060 -0.00065 -0.00002 1.91300 A53 1.92350 0.00053 0.00025 -0.00013 0.00017 1.92367 A54 1.91361 -0.00002 0.00038 -0.00086 -0.00055 1.91306 A55 1.91968 -0.00043 -0.00027 0.00119 0.00096 1.92064 A56 1.88040 -0.00174 0.00867 0.00346 0.01216 1.89256 D1 -3.03916 0.00034 0.00391 0.00121 0.00513 -3.03402 D2 0.69516 0.00069 0.00175 0.00040 0.00216 0.69732 D3 -1.12652 0.00001 0.00049 -0.00048 -0.00001 -1.12653 D4 -1.53734 -0.00072 0.00037 -0.00052 -0.00016 -1.53750 D5 -0.09952 0.00020 -0.00242 0.00219 -0.00023 -0.09975 D6 -2.64840 0.00055 -0.00458 0.00137 -0.00320 -2.65159 D7 1.81311 -0.00013 -0.00584 0.00049 -0.00537 1.80775 D8 1.40230 -0.00086 -0.00596 0.00046 -0.00552 1.39678 D9 -0.00095 -0.00021 -0.00061 0.00019 -0.00042 -0.00137 D10 2.93901 -0.00019 -0.00628 0.00099 -0.00528 2.93372 D11 -2.93985 -0.00008 0.00559 -0.00084 0.00473 -2.93512 D12 0.00011 -0.00006 -0.00008 -0.00005 -0.00013 -0.00003 D13 -0.65940 -0.00043 -0.00074 -0.00051 -0.00126 -0.66067 D14 1.44914 -0.00033 -0.00190 -0.00073 -0.00265 1.44649 D15 -2.83097 -0.00027 -0.00136 -0.00035 -0.00173 -2.83270 D16 3.05555 -0.00007 -0.00290 -0.00119 -0.00409 3.05146 D17 -1.11909 0.00002 -0.00407 -0.00141 -0.00548 -1.12456 D18 0.88398 0.00009 -0.00353 -0.00103 -0.00456 0.87943 D19 1.19273 -0.00023 0.00041 -0.00015 0.00026 1.19299 D20 -2.98191 -0.00014 -0.00076 -0.00037 -0.00113 -2.98304 D21 -0.97884 -0.00007 -0.00022 0.00001 -0.00021 -0.97905 D22 1.28572 -0.00023 0.00086 0.00018 0.00104 1.28675 D23 -2.88892 -0.00014 -0.00030 -0.00004 -0.00034 -2.88927 D24 -0.88585 -0.00007 0.00024 0.00034 0.00057 -0.88528 D25 0.99295 0.00048 -0.00033 -0.00041 -0.00073 0.99222 D26 3.02679 0.00032 0.00017 -0.00041 -0.00019 3.02659 D27 3.12229 0.00018 -0.00028 -0.00093 -0.00121 3.12109 D28 -1.12706 0.00003 0.00023 -0.00094 -0.00067 -1.12773 D29 -1.11157 0.00018 -0.00003 -0.00070 -0.00073 -1.11229 D30 0.92227 0.00003 0.00047 -0.00071 -0.00019 0.92208 D31 3.03736 -0.00015 -0.00364 -0.00157 -0.00522 3.03214 D32 0.09664 -0.00013 0.00219 -0.00230 -0.00012 0.09652 D33 -0.69268 -0.00073 -0.00137 -0.00067 -0.00206 -0.69474 D34 2.64978 -0.00072 0.00446 -0.00140 0.00304 2.65282 D35 1.12270 -0.00007 0.00039 0.00046 0.00085 1.12355 D36 -1.81802 -0.00006 0.00622 -0.00028 0.00594 -1.81207 D37 1.53524 0.00076 0.00048 0.00026 0.00074 1.53598 D38 -1.40549 0.00077 0.00631 -0.00048 0.00584 -1.39965 D39 -1.45401 0.00042 0.00324 0.00110 0.00434 -1.44967 D40 2.82538 0.00069 0.00314 0.00093 0.00409 2.82948 D41 0.65474 0.00088 0.00219 0.00046 0.00266 0.65740 D42 1.11818 -0.00003 0.00555 0.00184 0.00739 1.12557 D43 -0.88561 0.00024 0.00546 0.00167 0.00714 -0.87848 D44 -3.05626 0.00043 0.00451 0.00120 0.00570 -3.05055 D45 2.97915 0.00037 0.00211 0.00089 0.00301 2.98216 D46 0.97535 0.00064 0.00201 0.00072 0.00276 0.97811 D47 -1.19529 0.00082 0.00107 0.00025 0.00133 -1.19396 D48 2.87935 0.00004 0.00201 0.00117 0.00317 2.88252 D49 0.87555 0.00031 0.00191 0.00100 0.00293 0.87848 D50 -1.29509 0.00049 0.00097 0.00053 0.00149 -1.29360 D51 -0.97808 -0.00016 -0.00030 -0.00117 -0.00147 -0.97955 D52 -3.01183 0.00023 -0.00099 -0.00102 -0.00203 -3.01386 D53 -3.10840 0.00003 -0.00026 -0.00048 -0.00074 -3.10914 D54 1.14104 0.00042 -0.00095 -0.00033 -0.00130 1.13974 D55 1.12635 0.00031 -0.00061 -0.00086 -0.00144 1.12491 D56 -0.90740 0.00070 -0.00130 -0.00071 -0.00200 -0.90940 D57 -1.69354 -0.00016 0.00154 0.00278 0.00423 -1.68931 D58 2.56056 -0.00021 0.00152 0.00240 0.00384 2.56440 D59 0.48237 -0.00055 0.00210 0.00311 0.00511 0.48748 D60 0.00275 -0.00028 -0.00103 0.00008 -0.00095 0.00181 D61 -2.09211 -0.00011 -0.00033 0.00002 -0.00030 -2.09241 D62 2.15139 -0.00014 -0.00028 0.00023 -0.00003 2.15136 D63 2.09826 -0.00013 -0.00169 -0.00031 -0.00201 2.09625 D64 0.00340 0.00003 -0.00099 -0.00037 -0.00137 0.00203 D65 -2.03629 0.00001 -0.00093 -0.00015 -0.00110 -2.03738 D66 -2.14408 -0.00042 -0.00177 -0.00099 -0.00279 -2.14687 D67 2.04424 -0.00026 -0.00107 -0.00106 -0.00214 2.04209 D68 0.00455 -0.00029 -0.00101 -0.00084 -0.00187 0.00268 D69 1.24660 -0.00031 0.00449 -0.00271 0.00170 1.24830 D70 -0.00787 -0.00019 0.00023 0.00090 0.00112 -0.00675 D71 1.88226 0.00292 0.00150 0.00055 0.00204 1.88430 D72 -2.05685 -0.00010 -0.00259 0.00083 -0.00177 -2.05862 D73 -1.89621 -0.00306 -0.00027 0.00095 0.00067 -1.89554 D74 -0.00608 0.00005 0.00100 0.00060 0.00159 -0.00448 D75 2.33799 -0.00298 -0.00309 0.00088 -0.00222 2.33577 D76 2.04260 0.00002 0.00293 0.00081 0.00371 2.04632 D77 -2.35045 0.00313 0.00420 0.00047 0.00463 -2.34582 D78 -0.00638 0.00010 0.00011 0.00075 0.00082 -0.00556 D79 1.86775 0.00011 -0.00617 -0.00215 -0.00826 1.85949 D80 -2.58836 0.00304 -0.00537 -0.00217 -0.00753 -2.59589 D81 -0.15400 -0.00012 -0.00707 -0.00194 -0.00898 -0.16298 D82 -1.85849 -0.00008 0.00604 0.00088 0.00696 -1.85154 D83 0.16420 0.00003 0.00690 0.00073 0.00766 0.17186 D84 2.59744 -0.00316 0.00456 0.00094 0.00553 2.60297 D85 -0.25870 -0.00008 -0.01137 -0.00196 -0.01335 -0.27205 D86 1.83423 0.00061 -0.01164 -0.00189 -0.01350 1.82073 D87 -2.33415 0.00022 -0.01183 -0.00063 -0.01248 -2.34663 D88 0.25479 0.00012 0.01142 0.00246 0.01387 0.26866 D89 -1.83784 -0.00049 0.01209 0.00211 0.01429 -1.82355 D90 2.32986 -0.00029 0.01202 0.00126 0.01334 2.34320 D91 -1.60426 -0.00047 -0.00456 0.00007 -0.00444 -1.60870 D92 0.45624 -0.00027 -0.00534 0.00029 -0.00492 0.45132 D93 2.56810 -0.00023 -0.00488 -0.00010 -0.00488 2.56322 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.024589 0.001800 NO RMS Displacement 0.003270 0.001200 NO Predicted change in Energy=-1.981353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103355 0.697757 -0.644250 2 6 0 1.096432 1.352036 0.106485 3 6 0 1.107550 -1.352784 0.097286 4 6 0 2.108300 -0.685179 -0.649498 5 1 0 2.720474 1.257658 -1.344097 6 1 0 1.021768 2.436298 0.034919 7 1 0 1.039505 -2.436771 0.016154 8 1 0 2.729390 -1.235278 -1.353598 9 6 0 0.724219 -0.785711 1.453928 10 1 0 1.448682 -1.150947 2.194624 11 1 0 -0.246219 -1.195138 1.756613 12 6 0 0.719235 0.771842 1.459592 13 1 0 1.442831 1.136394 2.201436 14 1 0 -0.253189 1.171993 1.767893 15 6 0 -0.697282 -0.714901 -0.989646 16 1 0 -0.496714 -1.307376 -1.871909 17 6 0 -0.696285 0.715586 -0.989390 18 1 0 -0.490741 1.306763 -1.871371 19 8 0 -1.833372 1.144340 -0.306029 20 8 0 -1.831066 -1.142117 -0.300175 21 6 0 -2.410895 0.002220 0.310876 22 1 0 -2.198273 0.005798 1.389311 23 1 0 -3.494207 0.000760 0.141405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416184 0.000000 3 C 2.397128 2.704858 0.000000 4 C 1.382956 2.397005 1.415939 0.000000 5 H 1.088168 2.179589 3.390209 2.152171 0.000000 6 H 2.157226 1.089183 3.790566 3.375292 2.485252 7 H 3.375378 3.790311 1.089146 2.157194 4.280740 8 H 2.152143 3.390072 2.179275 1.088172 2.492969 9 C 2.916341 2.554232 1.519537 2.519957 3.998666 10 H 3.450436 3.278617 2.134464 2.956529 4.465576 11 H 3.855865 3.318693 2.147303 3.404877 4.942861 12 C 2.519410 1.519803 2.553567 2.915592 3.478742 13 H 2.954086 2.134318 3.276564 3.448014 3.770660 14 H 3.405383 2.148061 3.319193 3.856099 4.305170 15 C 3.155705 2.948074 2.201303 2.826284 3.962030 16 H 3.505434 3.677584 2.540365 2.944065 4.148287 17 C 2.820890 2.195414 2.951751 3.153310 3.477628 18 H 2.933607 2.536352 3.674688 3.495115 3.254587 19 O 3.976386 2.965983 3.879086 4.359116 4.672038 20 O 4.356971 3.867352 2.972847 3.981134 5.250258 21 C 4.666314 3.763657 3.776388 4.670970 5.535883 22 H 4.808137 3.783263 3.800466 4.814641 5.764785 23 H 5.695240 4.785512 4.796894 5.699485 6.512202 6 7 8 9 10 6 H 0.000000 7 H 4.873137 0.000000 8 H 4.280703 2.485058 0.000000 9 C 3.533194 2.211922 3.479227 0.000000 10 H 4.208908 2.562518 3.773221 1.098579 0.000000 11 H 4.214184 2.494782 4.304564 1.095901 1.751142 12 C 2.211704 3.532886 3.997911 1.557571 2.183914 13 H 2.561414 4.207807 4.462995 2.183955 2.287359 14 H 2.495432 4.214597 4.943120 2.210544 2.911102 15 C 3.732951 2.644409 3.485016 2.827850 3.864567 16 H 4.467312 2.683335 3.268271 3.581062 4.510624 17 C 2.638515 3.736500 3.959010 3.200238 4.268813 18 H 2.682811 4.463009 4.135131 4.112443 5.131668 19 O 3.152337 4.602345 5.251550 3.655655 4.721598 20 O 4.588682 3.164866 4.681468 3.119838 4.120783 21 C 4.217115 4.235658 5.542960 3.428752 4.446868 22 H 4.255629 4.281929 5.774572 3.028469 3.909843 23 H 5.131980 5.148960 6.518895 4.487357 5.474878 11 12 13 14 15 11 H 0.000000 12 C 2.211184 0.000000 13 H 2.913211 1.098554 0.000000 14 H 2.367168 1.095801 1.750917 0.000000 15 C 2.824185 3.196201 4.265019 3.370699 0.000000 16 H 3.638890 4.111032 5.130886 4.410752 1.081500 17 C 3.375493 2.829200 3.864487 2.829709 1.430487 18 H 4.413793 3.584063 4.511706 3.649499 2.215225 19 O 3.499529 3.126016 4.125645 2.607469 2.283595 20 O 2.597100 3.641986 4.708298 3.481625 1.394041 21 C 2.865247 3.421926 4.439793 2.854288 2.267617 22 H 2.321136 3.017220 3.898132 2.299280 2.903759 23 H 3.819489 4.481661 5.468797 3.810702 3.100683 16 17 18 19 20 16 H 0.000000 17 C 2.216087 0.000000 18 H 2.614145 1.081494 0.000000 19 O 3.201491 1.394195 2.068655 0.000000 20 O 2.068370 2.283376 3.203457 2.286465 0.000000 21 C 3.184915 2.267040 3.186067 1.420754 1.420948 22 H 3.905802 2.901377 3.903873 2.074514 2.075311 23 H 3.840523 3.101297 3.844180 2.065513 2.065720 21 22 23 21 C 0.000000 22 H 1.099201 0.000000 23 H 1.096489 1.799094 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089623 0.706544 -0.733288 2 6 0 1.120602 1.352803 0.072271 3 6 0 1.134831 -1.351824 0.039835 4 6 0 2.096133 -0.676291 -0.750378 5 1 0 2.670261 1.273317 -1.458365 6 1 0 1.041020 2.437491 0.013623 7 1 0 1.064254 -2.435215 -0.046888 8 1 0 2.681995 -1.219434 -1.489214 9 6 0 0.819013 -0.796717 1.418642 10 1 0 1.580063 -1.166835 2.119134 11 1 0 -0.134546 -1.210336 1.765979 12 6 0 0.812255 0.760724 1.437616 13 1 0 1.571529 1.120357 2.145420 14 1 0 -0.144080 1.156604 1.797453 15 6 0 -0.722899 -0.708073 -0.950194 16 1 0 -0.565879 -1.292842 -1.846314 17 6 0 -0.723785 0.722362 -0.937986 18 1 0 -0.563351 1.321208 -1.824143 19 8 0 -1.825875 1.143438 -0.195105 20 8 0 -1.820250 -1.142980 -0.208557 21 6 0 -2.370339 -0.004775 0.440275 22 1 0 -2.104104 -0.009792 1.506734 23 1 0 -3.460763 -0.006714 0.325123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121454 1.0250013 0.9630065 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1224318632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000566 -0.000758 0.000065 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492930328 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0096 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 0.000045925 -0.000036592 -0.000085991 2 6 -0.015949393 -0.005682755 -0.009506003 3 6 -0.016120568 0.005660906 -0.009309749 4 6 -0.000035253 0.000059978 -0.000133804 5 1 0.000057767 0.000001740 0.000061271 6 1 -0.000184366 -0.000033547 -0.000176778 7 1 -0.000163162 0.000027801 -0.000152781 8 1 0.000056786 -0.000006445 0.000060783 9 6 0.000160259 -0.000171835 -0.000047317 10 1 0.000011329 -0.000005117 0.000007577 11 1 -0.000042035 0.000142990 0.000020107 12 6 0.000075087 0.000085687 -0.000038407 13 1 0.000016177 -0.000001376 -0.000008229 14 1 -0.000033900 -0.000005295 -0.000000511 15 6 0.016062845 -0.005912626 0.009659782 16 1 0.000054325 -0.000052739 -0.000060622 17 6 0.016088095 0.005916390 0.009781896 18 1 -0.000072056 0.000090209 -0.000071079 19 8 0.000040338 0.000051513 -0.000008107 20 8 0.000017722 -0.000067695 -0.000041527 21 6 -0.000238524 0.000072727 0.000138348 22 1 0.000139890 -0.000133756 -0.000070567 23 1 0.000012714 -0.000000161 -0.000018293 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120568 RMS 0.004711774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012986571 RMS 0.001674744 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 3 4 5 6 7 8 9 10 DE= -1.64D-05 DEPred=-1.98D-06 R= 8.27D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 1.4270D+00 1.6197D-01 Trust test= 8.27D+00 RLast= 5.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00851 0.01056 0.01483 0.02112 Eigenvalues --- 0.02166 0.02322 0.02655 0.02707 0.02867 Eigenvalues --- 0.03177 0.03719 0.04131 0.04395 0.04659 Eigenvalues --- 0.04931 0.05198 0.05565 0.05887 0.06346 Eigenvalues --- 0.07054 0.07325 0.07585 0.07775 0.07987 Eigenvalues --- 0.08145 0.08508 0.09048 0.09995 0.10235 Eigenvalues --- 0.10332 0.12195 0.12380 0.14749 0.15673 Eigenvalues --- 0.15729 0.17444 0.18778 0.24209 0.27213 Eigenvalues --- 0.27717 0.29779 0.31032 0.31623 0.31933 Eigenvalues --- 0.32525 0.32599 0.32837 0.33331 0.34089 Eigenvalues --- 0.34745 0.34762 0.34795 0.35348 0.35379 Eigenvalues --- 0.36649 0.39777 0.41895 0.44223 0.44366 Eigenvalues --- 0.480411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.67538966D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67507 -0.68125 -0.23895 0.48142 -0.23628 Iteration 1 RMS(Cart)= 0.00215311 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67620 -0.00040 0.00000 0.00027 0.00027 2.67647 R2 2.61341 -0.00107 -0.00005 0.00021 0.00017 2.61358 R3 2.05634 -0.00001 0.00000 0.00000 -0.00001 2.05633 R4 2.05826 -0.00001 -0.00012 0.00002 -0.00010 2.05816 R5 2.87201 -0.00012 -0.00010 -0.00025 -0.00037 2.87165 R6 4.14873 -0.01299 0.00000 0.00000 0.00000 4.14873 R7 4.79301 -0.00551 0.00191 -0.00049 0.00141 4.79442 R8 2.67574 -0.00042 -0.00007 0.00028 0.00021 2.67595 R9 2.05819 -0.00001 -0.00011 0.00002 -0.00009 2.05810 R10 2.87151 -0.00050 -0.00024 -0.00020 -0.00044 2.87107 R11 4.15986 -0.01231 0.00000 0.00000 0.00000 4.15986 R12 4.80059 -0.00550 0.00111 -0.00054 0.00058 4.80118 R13 2.05635 0.00000 -0.00001 0.00001 0.00000 2.05634 R14 2.07601 0.00001 0.00012 -0.00004 0.00008 2.07609 R15 2.07095 -0.00138 0.00025 -0.00024 0.00001 2.07096 R16 2.94338 -0.00060 0.00035 0.00026 0.00060 2.94398 R17 4.38631 -0.00226 -0.00944 -0.00389 -0.01332 4.37299 R18 2.07597 0.00001 0.00010 -0.00009 0.00001 2.07598 R19 2.07076 0.00003 0.00006 0.00001 0.00007 2.07083 R20 2.04374 0.00232 0.00022 0.00003 0.00025 2.04399 R21 2.70323 0.00192 0.00140 -0.00017 0.00122 2.70445 R22 2.63435 0.00080 0.00037 -0.00017 0.00021 2.63456 R23 2.04373 0.00228 0.00030 0.00004 0.00035 2.04408 R24 2.63465 0.00027 0.00057 -0.00024 0.00033 2.63498 R25 2.68484 0.00016 0.00018 0.00007 0.00026 2.68509 R26 2.68520 0.00112 0.00015 -0.00004 0.00010 2.68530 R27 2.07719 -0.00129 -0.00024 0.00007 -0.00015 2.07704 R28 2.07206 -0.00001 -0.00037 0.00004 -0.00033 2.07174 A1 2.05618 -0.00029 -0.00006 -0.00009 -0.00015 2.05603 A2 2.10186 0.00013 0.00060 -0.00017 0.00044 2.10230 A3 2.10605 0.00015 -0.00080 0.00042 -0.00037 2.10568 A4 2.06442 -0.00020 0.00069 0.00003 0.00072 2.06514 A5 2.06242 0.00020 -0.00056 -0.00011 -0.00066 2.06176 A6 1.75386 -0.00025 0.00019 0.00005 0.00024 1.75410 A7 1.59410 -0.00095 0.00059 0.00024 0.00083 1.59493 A8 2.00591 -0.00019 0.00054 0.00038 0.00091 2.00682 A9 1.77197 -0.00002 -0.00254 -0.00071 -0.00324 1.76872 A10 1.49436 -0.00041 -0.00261 -0.00096 -0.00357 1.49078 A11 1.70226 0.00062 0.00117 0.00014 0.00130 1.70355 A12 2.13193 0.00159 0.00094 0.00016 0.00109 2.13303 A13 2.06477 -0.00013 0.00071 0.00004 0.00074 2.06551 A14 2.06373 0.00040 -0.00054 -0.00034 -0.00089 2.06284 A15 1.75426 -0.00042 -0.00023 -0.00021 -0.00043 1.75383 A16 1.59988 -0.00093 -0.00032 -0.00057 -0.00088 1.59900 A17 2.00663 -0.00052 0.00058 0.00048 0.00106 2.00769 A18 1.77256 0.00027 -0.00272 -0.00071 -0.00343 1.76913 A19 1.49131 -0.00027 -0.00248 -0.00052 -0.00300 1.48830 A20 1.69699 0.00063 0.00165 0.00064 0.00228 1.69927 A21 2.12479 0.00156 0.00161 0.00082 0.00241 2.12720 A22 2.05664 -0.00028 -0.00009 0.00001 -0.00008 2.05656 A23 2.10600 0.00011 -0.00083 0.00043 -0.00039 2.10561 A24 2.10170 0.00018 0.00069 -0.00026 0.00043 2.10213 A25 1.88759 0.00003 0.00000 -0.00009 -0.00009 1.88750 A26 1.90769 0.00048 0.00094 -0.00024 0.00069 1.90838 A27 1.95761 -0.00050 -0.00012 0.00008 -0.00004 1.95757 A28 1.84786 -0.00047 -0.00027 0.00009 -0.00018 1.84768 A29 1.90934 0.00062 -0.00058 0.00031 -0.00028 1.90907 A30 1.94954 -0.00015 0.00002 -0.00014 -0.00013 1.94941 A31 2.10332 -0.00092 -0.00272 0.00050 -0.00221 2.10111 A32 1.95813 -0.00025 -0.00012 -0.00001 -0.00013 1.95799 A33 1.88711 -0.00018 0.00007 -0.00009 -0.00002 1.88709 A34 1.90851 0.00033 0.00059 -0.00034 0.00026 1.90876 A35 1.90942 0.00031 -0.00048 0.00022 -0.00026 1.90916 A36 1.94876 -0.00017 -0.00018 0.00009 -0.00009 1.94867 A37 1.84767 -0.00003 0.00014 0.00014 0.00027 1.84794 A38 1.86410 0.00040 -0.00014 0.00000 -0.00015 1.86395 A39 1.91114 0.00022 0.00125 -0.00015 0.00111 1.91225 A40 2.15058 -0.00143 0.00029 -0.00013 0.00016 2.15074 A41 1.96754 -0.00045 -0.00109 0.00030 -0.00079 1.96675 A42 1.88277 -0.00061 -0.00042 0.00017 -0.00025 1.88252 A43 1.86561 0.00025 -0.00031 0.00012 -0.00019 1.86542 A44 1.90940 -0.00016 0.00142 -0.00013 0.00129 1.91069 A45 2.14911 -0.00165 0.00008 0.00016 0.00023 2.14934 A46 1.88288 -0.00018 -0.00039 -0.00015 -0.00054 1.88234 A47 1.96777 -0.00059 -0.00124 0.00023 -0.00100 1.96676 A48 1.87249 0.00074 -0.00052 0.00007 -0.00046 1.87203 A49 1.87314 0.00051 -0.00045 -0.00019 -0.00066 1.87248 A50 1.87004 -0.00048 -0.00037 -0.00017 -0.00056 1.86949 A51 1.92278 0.00047 -0.00041 0.00040 0.00002 1.92280 A52 1.91300 -0.00012 -0.00009 0.00020 0.00010 1.91310 A53 1.92367 0.00057 -0.00014 -0.00039 -0.00055 1.92312 A54 1.91306 0.00006 -0.00034 0.00033 0.00000 1.91305 A55 1.92064 -0.00049 0.00131 -0.00035 0.00096 1.92160 A56 1.89256 -0.00180 0.00692 0.00173 0.00867 1.90123 D1 -3.03402 0.00026 0.00254 0.00092 0.00347 -3.03056 D2 0.69732 0.00066 0.00119 0.00027 0.00146 0.69878 D3 -1.12653 0.00000 -0.00012 0.00011 0.00000 -1.12652 D4 -1.53750 -0.00071 -0.00012 -0.00004 -0.00016 -1.53765 D5 -0.09975 0.00019 0.00114 0.00184 0.00298 -0.09677 D6 -2.65159 0.00059 -0.00022 0.00119 0.00097 -2.65062 D7 1.80775 -0.00007 -0.00152 0.00104 -0.00048 1.80726 D8 1.39678 -0.00078 -0.00152 0.00088 -0.00064 1.39613 D9 -0.00137 -0.00020 -0.00022 -0.00001 -0.00023 -0.00161 D10 2.93372 -0.00014 -0.00132 0.00090 -0.00041 2.93331 D11 -2.93512 -0.00012 0.00102 -0.00087 0.00015 -2.93497 D12 -0.00003 -0.00006 -0.00008 0.00005 -0.00003 -0.00006 D13 -0.66067 -0.00040 -0.00078 -0.00003 -0.00081 -0.66147 D14 1.44649 -0.00029 -0.00140 0.00017 -0.00123 1.44526 D15 -2.83270 -0.00025 -0.00089 0.00011 -0.00078 -2.83349 D16 3.05146 -0.00001 -0.00215 -0.00055 -0.00271 3.04875 D17 -1.12456 0.00011 -0.00278 -0.00035 -0.00313 -1.12769 D18 0.87943 0.00014 -0.00227 -0.00041 -0.00269 0.87674 D19 1.19299 -0.00026 -0.00003 0.00008 0.00005 1.19304 D20 -2.98304 -0.00014 -0.00065 0.00028 -0.00037 -2.98341 D21 -0.97905 -0.00011 -0.00014 0.00021 0.00007 -0.97897 D22 1.28675 -0.00028 0.00036 0.00035 0.00070 1.28746 D23 -2.88927 -0.00017 -0.00027 0.00055 0.00028 -2.88899 D24 -0.88528 -0.00013 0.00024 0.00049 0.00073 -0.88455 D25 0.99222 0.00052 -0.00048 -0.00049 -0.00098 0.99125 D26 3.02659 0.00036 -0.00038 -0.00066 -0.00105 3.02554 D27 3.12109 0.00021 -0.00055 -0.00068 -0.00123 3.11985 D28 -1.12773 0.00005 -0.00044 -0.00085 -0.00131 -1.12904 D29 -1.11229 0.00019 -0.00029 -0.00042 -0.00072 -1.11302 D30 0.92208 0.00003 -0.00019 -0.00060 -0.00080 0.92128 D31 3.03214 -0.00007 -0.00259 -0.00085 -0.00344 3.02871 D32 0.09652 -0.00012 -0.00131 -0.00184 -0.00316 0.09337 D33 -0.69474 -0.00070 -0.00109 -0.00039 -0.00147 -0.69622 D34 2.65282 -0.00075 0.00019 -0.00139 -0.00119 2.65163 D35 1.12355 -0.00008 0.00054 0.00012 0.00067 1.12422 D36 -1.81207 -0.00013 0.00182 -0.00087 0.00095 -1.81113 D37 1.53598 0.00073 0.00041 0.00005 0.00046 1.53644 D38 -1.39965 0.00068 0.00168 -0.00094 0.00074 -1.39891 D39 -1.44967 0.00038 0.00211 0.00026 0.00237 -1.44729 D40 2.82948 0.00067 0.00194 0.00033 0.00226 2.83174 D41 0.65740 0.00086 0.00131 0.00064 0.00195 0.65935 D42 1.12557 -0.00012 0.00362 0.00057 0.00420 1.12976 D43 -0.87848 0.00017 0.00345 0.00064 0.00409 -0.87439 D44 -3.05055 0.00036 0.00282 0.00095 0.00377 -3.04678 D45 2.98216 0.00038 0.00156 0.00023 0.00178 2.98394 D46 0.97811 0.00067 0.00139 0.00030 0.00167 0.97979 D47 -1.19396 0.00086 0.00076 0.00060 0.00136 -1.19261 D48 2.88252 0.00007 0.00172 0.00071 0.00243 2.88495 D49 0.87848 0.00036 0.00154 0.00078 0.00232 0.88080 D50 -1.29360 0.00056 0.00091 0.00109 0.00201 -1.29159 D51 -0.97955 -0.00018 -0.00087 -0.00061 -0.00148 -0.98103 D52 -3.01386 0.00021 -0.00094 -0.00073 -0.00167 -3.01553 D53 -3.10914 0.00002 -0.00061 -0.00033 -0.00094 -3.11007 D54 1.13974 0.00041 -0.00068 -0.00045 -0.00113 1.13861 D55 1.12491 0.00031 -0.00102 -0.00084 -0.00186 1.12304 D56 -0.90940 0.00070 -0.00109 -0.00096 -0.00206 -0.91146 D57 -1.68931 -0.00021 0.00294 0.00087 0.00382 -1.68548 D58 2.56440 -0.00023 0.00263 0.00104 0.00368 2.56808 D59 0.48748 -0.00061 0.00348 0.00069 0.00419 0.49167 D60 0.00181 -0.00028 -0.00037 -0.00043 -0.00080 0.00101 D61 -2.09241 -0.00011 -0.00006 -0.00045 -0.00051 -2.09293 D62 2.15136 -0.00016 0.00018 -0.00081 -0.00063 2.15073 D63 2.09625 -0.00015 -0.00084 -0.00029 -0.00112 2.09513 D64 0.00203 0.00003 -0.00053 -0.00031 -0.00083 0.00120 D65 -2.03738 -0.00003 -0.00029 -0.00066 -0.00095 -2.03833 D66 -2.14687 -0.00043 -0.00152 -0.00007 -0.00159 -2.14846 D67 2.04209 -0.00026 -0.00121 -0.00009 -0.00130 2.04080 D68 0.00268 -0.00031 -0.00097 -0.00045 -0.00142 0.00126 D69 1.24830 -0.00030 0.00015 -0.00136 -0.00120 1.24710 D70 -0.00675 -0.00020 0.00070 0.00062 0.00132 -0.00542 D71 1.88430 0.00290 0.00180 0.00042 0.00222 1.88652 D72 -2.05862 -0.00005 -0.00059 0.00078 0.00019 -2.05843 D73 -1.89554 -0.00307 -0.00008 0.00109 0.00102 -1.89452 D74 -0.00448 0.00003 0.00101 0.00090 0.00191 -0.00257 D75 2.33577 -0.00292 -0.00138 0.00125 -0.00012 2.33566 D76 2.04632 -0.00005 0.00188 0.00053 0.00241 2.04873 D77 -2.34582 0.00305 0.00297 0.00033 0.00331 -2.34251 D78 -0.00556 0.00010 0.00058 0.00069 0.00128 -0.00428 D79 1.85949 0.00014 -0.00430 -0.00107 -0.00539 1.85411 D80 -2.59589 0.00305 -0.00349 -0.00137 -0.00487 -2.60076 D81 -0.16298 -0.00011 -0.00457 -0.00108 -0.00566 -0.16863 D82 -1.85154 -0.00009 0.00346 -0.00001 0.00345 -1.84809 D83 0.17186 0.00002 0.00363 -0.00002 0.00361 0.17547 D84 2.60297 -0.00315 0.00212 0.00028 0.00241 2.60539 D85 -0.27205 -0.00003 -0.00651 -0.00064 -0.00715 -0.27920 D86 1.82073 0.00063 -0.00714 -0.00099 -0.00814 1.81258 D87 -2.34663 0.00024 -0.00584 -0.00104 -0.00688 -2.35351 D88 0.26866 0.00007 0.00689 0.00103 0.00792 0.27658 D89 -1.82355 -0.00053 0.00769 0.00088 0.00854 -1.81500 D90 2.34320 -0.00031 0.00637 0.00135 0.00771 2.35092 D91 -1.60870 -0.00036 -0.00188 0.00099 -0.00091 -1.60961 D92 0.45132 -0.00031 -0.00268 0.00078 -0.00192 0.44940 D93 2.56322 -0.00019 -0.00234 0.00071 -0.00166 2.56156 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014894 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-3.465011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103355 0.697298 -0.643020 2 6 0 1.095886 1.352052 0.106839 3 6 0 1.105902 -1.352694 0.098194 4 6 0 2.107618 -0.685732 -0.648083 5 1 0 2.721260 1.256449 -1.342764 6 1 0 1.018991 2.435961 0.033112 7 1 0 1.034594 -2.436284 0.015207 8 1 0 2.728932 -1.235864 -1.351957 9 6 0 0.724304 -0.785367 1.454958 10 1 0 1.450020 -1.150111 2.194729 11 1 0 -0.245572 -1.194584 1.759746 12 6 0 0.719315 0.772505 1.460180 13 1 0 1.443520 1.137005 2.201463 14 1 0 -0.252991 1.172661 1.768979 15 6 0 -0.697169 -0.714632 -0.991549 16 1 0 -0.495229 -1.306704 -1.873933 17 6 0 -0.696358 0.716501 -0.990326 18 1 0 -0.491283 1.308611 -1.872018 19 8 0 -1.834922 1.143982 -0.308270 20 8 0 -1.833043 -1.142165 -0.305503 21 6 0 -2.409617 0.001252 0.310456 22 1 0 -2.190392 0.002956 1.387491 23 1 0 -3.493623 0.000150 0.146627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416327 0.000000 3 C 2.397243 2.704777 0.000000 4 C 1.383046 2.397096 1.416051 0.000000 5 H 1.088164 2.179984 3.390187 2.152024 0.000000 6 H 2.157765 1.089132 3.790210 3.375515 2.486364 7 H 3.375626 3.789939 1.089101 2.157723 4.280796 8 H 2.151988 3.390019 2.179636 1.088170 2.492342 9 C 2.915748 2.554224 1.519304 2.519179 3.998012 10 H 3.448563 3.278036 2.134225 2.954601 4.463345 11 H 3.856158 3.319181 2.147611 3.405006 4.943200 12 C 2.518863 1.519610 2.553610 2.915238 3.478288 13 H 2.952931 2.134138 3.276633 3.447217 3.769407 14 H 3.405300 2.148106 3.318964 3.855941 4.305361 15 C 3.155622 2.948336 2.201301 2.825886 3.961587 16 H 3.504827 3.677512 2.540673 2.943319 4.147011 17 C 2.821238 2.195413 2.952047 3.153675 3.477912 18 H 2.935351 2.537099 3.676313 3.497100 3.256266 19 O 3.977638 2.967363 3.879052 4.359695 4.673502 20 O 4.358069 3.869078 2.974002 3.981770 5.250803 21 C 4.664816 3.762270 3.773208 4.668635 5.534850 22 H 4.800140 3.776209 3.790201 4.805282 5.757592 23 H 5.695237 4.784644 4.794597 5.698763 6.513168 6 7 8 9 10 6 H 0.000000 7 H 4.872303 0.000000 8 H 4.280725 2.486147 0.000000 9 C 3.533474 2.212394 3.478541 0.000000 10 H 4.209310 2.564593 3.771200 1.098619 0.000000 11 H 4.214408 2.494806 4.304889 1.095907 1.751062 12 C 2.212106 3.533224 3.997526 1.557889 2.184020 13 H 2.563056 4.208958 4.462015 2.184046 2.287135 14 H 2.495415 4.214033 4.942984 2.210789 2.911491 15 C 3.731136 2.641334 3.484213 2.830369 3.866838 16 H 4.465113 2.680515 3.266909 3.583374 4.512486 17 C 2.635601 3.734614 3.959181 3.202078 4.270334 18 H 2.679807 4.462529 4.136980 4.114750 5.133460 19 O 3.151280 4.599681 5.251829 3.658004 4.724268 20 O 4.588217 3.162426 4.681395 3.125148 4.126709 21 C 4.214271 4.229816 5.540646 3.427844 4.446675 22 H 4.248999 4.270081 5.765327 3.020175 3.903049 23 H 5.129303 5.143757 6.518718 4.485496 5.473338 11 12 13 14 15 11 H 0.000000 12 C 2.211376 0.000000 13 H 2.912808 1.098559 0.000000 14 H 2.367274 1.095838 1.751132 0.000000 15 C 2.829120 3.198278 4.266900 3.373379 0.000000 16 H 3.643971 4.112729 5.132184 4.413246 1.081633 17 C 3.379104 2.830591 3.865672 2.831681 1.431134 18 H 4.417699 3.585597 4.512888 3.651318 2.216107 19 O 3.503086 3.128823 4.128800 2.611185 2.283813 20 O 2.605391 3.646660 4.713317 3.486897 1.394149 21 C 2.865930 3.421537 4.439877 2.854912 2.267198 22 H 2.314087 3.010628 3.892805 2.295052 2.899049 23 H 3.818295 4.480045 5.467191 3.809003 3.102663 16 17 18 19 20 16 H 0.000000 17 C 2.216884 0.000000 18 H 2.615319 1.081680 0.000000 19 O 3.201866 1.394370 2.068279 0.000000 20 O 2.068040 2.283784 3.203216 2.286149 0.000000 21 C 3.185465 2.266908 3.186281 1.420890 1.421001 22 H 3.902010 2.897464 3.900783 2.074585 2.074905 23 H 3.844594 3.103307 3.847213 2.065569 2.065631 21 22 23 21 C 0.000000 22 H 1.099121 0.000000 23 H 1.096317 1.799490 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089169 0.704267 -0.735963 2 6 0 1.120913 1.352689 0.069028 3 6 0 1.133383 -1.351925 0.042062 4 6 0 2.094655 -0.678693 -0.750350 5 1 0 2.669650 1.268844 -1.462870 6 1 0 1.039159 2.436947 0.006497 7 1 0 1.059066 -2.435051 -0.044283 8 1 0 2.679522 -1.223342 -1.488864 9 6 0 0.821489 -0.794002 1.420368 10 1 0 1.584699 -1.162538 2.119407 11 1 0 -0.130978 -1.206569 1.771945 12 6 0 0.815098 0.763794 1.436103 13 1 0 1.576092 1.124474 2.141532 14 1 0 -0.140462 1.160551 1.797142 15 6 0 -0.724056 -0.709319 -0.949253 16 1 0 -0.567147 -1.295336 -1.844739 17 6 0 -0.724724 0.721775 -0.938645 18 1 0 -0.565924 1.319914 -1.825800 19 8 0 -1.827146 1.143187 -0.196118 20 8 0 -1.822665 -1.142924 -0.208512 21 6 0 -2.368014 -0.004367 0.443812 22 1 0 -2.093664 -0.009378 1.508131 23 1 0 -3.459012 -0.005933 0.335963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9113071 1.0246833 0.9629341 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0576942359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000846 -0.000495 0.000132 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492934970 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0096 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 0.000019202 -0.000144595 -0.000122933 2 6 -0.016107798 -0.005674873 -0.009735923 3 6 -0.016255809 0.005658715 -0.009599681 4 6 -0.000011592 0.000161119 -0.000152551 5 1 0.000037159 0.000027041 0.000062134 6 1 -0.000027411 -0.000007459 -0.000058270 7 1 -0.000004345 0.000007292 -0.000028305 8 1 0.000038249 -0.000031048 0.000059701 9 6 0.000097907 -0.000081327 0.000047551 10 1 -0.000001114 0.000005264 -0.000008568 11 1 -0.000051446 0.000134677 -0.000015736 12 6 0.000009597 0.000002373 0.000002471 13 1 -0.000009507 0.000000299 -0.000001227 14 1 -0.000007301 -0.000008780 -0.000000332 15 6 0.016040091 -0.005690511 0.009697192 16 1 0.000071257 0.000029184 0.000004212 17 6 0.016046870 0.005662438 0.009822753 18 1 -0.000017922 -0.000008358 0.000018373 19 8 0.000046647 -0.000007004 0.000055276 20 8 0.000062285 -0.000017197 -0.000014281 21 6 -0.000018135 0.000051723 -0.000018564 22 1 0.000045730 -0.000077422 -0.000008463 23 1 -0.000002614 0.000008449 -0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.016255809 RMS 0.004731645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013035241 RMS 0.001680466 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 4 5 6 7 8 9 10 11 DE= -4.64D-06 DEPred=-3.47D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9207D-02 Trust test= 1.34D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00802 0.00916 0.01486 0.01939 Eigenvalues --- 0.02167 0.02492 0.02580 0.02712 0.02777 Eigenvalues --- 0.03134 0.03637 0.04145 0.04446 0.04664 Eigenvalues --- 0.04934 0.05091 0.05516 0.05939 0.06342 Eigenvalues --- 0.07054 0.07311 0.07577 0.07766 0.07982 Eigenvalues --- 0.08156 0.08490 0.08956 0.09993 0.10230 Eigenvalues --- 0.10311 0.12128 0.12379 0.14746 0.15685 Eigenvalues --- 0.15799 0.17397 0.18767 0.24147 0.27203 Eigenvalues --- 0.27656 0.29648 0.31081 0.31626 0.31937 Eigenvalues --- 0.32524 0.32568 0.32712 0.33316 0.34096 Eigenvalues --- 0.34743 0.34762 0.34794 0.35348 0.35377 Eigenvalues --- 0.36421 0.39756 0.41746 0.43183 0.44291 Eigenvalues --- 0.486971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.60389320D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62815 -0.61951 -0.31413 0.58336 -0.27787 Iteration 1 RMS(Cart)= 0.00104722 RMS(Int)= 0.00001102 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001095 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67647 -0.00041 0.00030 0.00008 0.00039 2.67686 R2 2.61358 -0.00118 -0.00018 -0.00011 -0.00028 2.61329 R3 2.05633 0.00000 -0.00001 -0.00002 -0.00002 2.05631 R4 2.05816 0.00000 -0.00003 0.00000 -0.00003 2.05813 R5 2.87165 -0.00006 -0.00009 -0.00006 -0.00017 2.87148 R6 4.14873 -0.01304 0.00000 0.00000 0.00000 4.14873 R7 4.79442 -0.00558 0.00038 -0.00037 0.00001 4.79443 R8 2.67595 -0.00044 0.00028 0.00008 0.00036 2.67631 R9 2.05810 0.00000 -0.00004 -0.00001 -0.00004 2.05806 R10 2.87107 -0.00041 -0.00009 0.00003 -0.00007 2.87100 R11 4.15986 -0.01235 0.00000 0.00000 0.00000 4.15986 R12 4.80118 -0.00556 0.00019 -0.00007 0.00013 4.80131 R13 2.05634 0.00000 0.00000 -0.00001 0.00000 2.05634 R14 2.07609 -0.00001 0.00000 -0.00001 -0.00001 2.07608 R15 2.07096 -0.00139 -0.00001 0.00001 0.00000 2.07096 R16 2.94398 -0.00069 0.00008 -0.00002 0.00004 2.94403 R17 4.37299 -0.00228 -0.00459 -0.00214 -0.00672 4.36627 R18 2.07598 -0.00001 -0.00003 0.00000 -0.00002 2.07595 R19 2.07083 0.00000 0.00006 -0.00001 0.00005 2.07088 R20 2.04399 0.00227 -0.00003 0.00004 0.00001 2.04400 R21 2.70445 0.00167 0.00037 -0.00017 0.00020 2.70465 R22 2.63456 0.00074 -0.00009 -0.00009 -0.00017 2.63439 R23 2.04408 0.00222 0.00000 0.00003 0.00004 2.04412 R24 2.63498 0.00022 0.00001 -0.00003 -0.00002 2.63496 R25 2.68509 0.00002 0.00020 -0.00020 0.00001 2.68510 R26 2.68530 0.00104 0.00010 0.00003 0.00013 2.68543 R27 2.07704 -0.00130 -0.00021 0.00013 -0.00006 2.07698 R28 2.07174 0.00000 -0.00014 0.00007 -0.00007 2.07167 A1 2.05603 -0.00029 -0.00007 0.00000 -0.00007 2.05596 A2 2.10230 0.00009 0.00022 -0.00015 0.00008 2.10238 A3 2.10568 0.00018 0.00014 0.00017 0.00032 2.10599 A4 2.06514 -0.00024 0.00016 -0.00015 0.00001 2.06515 A5 2.06176 0.00026 -0.00023 0.00007 -0.00016 2.06160 A6 1.75410 -0.00026 -0.00009 0.00025 0.00016 1.75426 A7 1.59493 -0.00099 0.00016 0.00047 0.00064 1.59557 A8 2.00682 -0.00022 0.00032 0.00014 0.00045 2.00727 A9 1.76872 0.00004 -0.00090 -0.00013 -0.00103 1.76769 A10 1.49078 -0.00033 -0.00106 -0.00042 -0.00148 1.48930 A11 1.70355 0.00060 0.00056 -0.00022 0.00033 1.70388 A12 2.13303 0.00156 0.00047 -0.00024 0.00022 2.13324 A13 2.06551 -0.00016 0.00013 -0.00013 0.00001 2.06551 A14 2.06284 0.00044 -0.00034 -0.00001 -0.00035 2.06249 A15 1.75383 -0.00043 -0.00041 0.00003 -0.00037 1.75346 A16 1.59900 -0.00095 -0.00070 -0.00029 -0.00098 1.59802 A17 2.00769 -0.00056 0.00040 0.00011 0.00052 2.00820 A18 1.76913 0.00034 -0.00090 -0.00015 -0.00105 1.76809 A19 1.48830 -0.00019 -0.00065 0.00005 -0.00061 1.48770 A20 1.69927 0.00060 0.00099 0.00017 0.00115 1.70042 A21 2.12720 0.00153 0.00106 0.00026 0.00130 2.12850 A22 2.05656 -0.00031 0.00004 -0.00010 -0.00007 2.05650 A23 2.10561 0.00016 0.00012 0.00021 0.00033 2.10594 A24 2.10213 0.00016 0.00014 -0.00011 0.00004 2.10216 A25 1.88750 0.00003 -0.00004 0.00002 -0.00001 1.88749 A26 1.90838 0.00050 0.00036 0.00008 0.00043 1.90881 A27 1.95757 -0.00052 0.00000 0.00000 0.00001 1.95759 A28 1.84768 -0.00047 -0.00011 0.00019 0.00009 1.84777 A29 1.90907 0.00062 0.00007 -0.00007 -0.00001 1.90906 A30 1.94941 -0.00014 -0.00027 -0.00021 -0.00048 1.94893 A31 2.10111 -0.00094 0.00009 0.00086 0.00094 2.10205 A32 1.95799 -0.00028 0.00000 -0.00010 -0.00010 1.95790 A33 1.88709 -0.00017 -0.00002 0.00010 0.00008 1.88717 A34 1.90876 0.00034 0.00000 0.00010 0.00010 1.90886 A35 1.90916 0.00031 0.00008 -0.00005 0.00003 1.90919 A36 1.94867 -0.00014 -0.00015 -0.00004 -0.00019 1.94847 A37 1.84794 -0.00005 0.00011 0.00000 0.00010 1.84805 A38 1.86395 0.00041 -0.00003 -0.00010 -0.00014 1.86380 A39 1.91225 0.00021 -0.00007 -0.00010 -0.00016 1.91209 A40 2.15074 -0.00146 -0.00007 0.00001 -0.00005 2.15069 A41 1.96675 -0.00044 0.00000 0.00022 0.00023 1.96698 A42 1.88252 -0.00060 0.00005 -0.00004 0.00001 1.88253 A43 1.86542 0.00027 -0.00005 0.00008 0.00003 1.86545 A44 1.91069 -0.00017 -0.00003 0.00003 0.00000 1.91069 A45 2.14934 -0.00170 0.00001 -0.00003 -0.00001 2.14933 A46 1.88234 -0.00015 -0.00011 0.00010 -0.00003 1.88232 A47 1.96676 -0.00058 0.00000 0.00001 0.00002 1.96678 A48 1.87203 0.00073 -0.00005 -0.00003 -0.00012 1.87191 A49 1.87248 0.00050 -0.00017 -0.00003 -0.00024 1.87224 A50 1.86949 -0.00049 -0.00004 0.00005 -0.00002 1.86946 A51 1.92280 0.00048 0.00014 -0.00020 -0.00001 1.92279 A52 1.91310 -0.00012 -0.00017 0.00010 -0.00008 1.91302 A53 1.92312 0.00061 -0.00046 0.00019 -0.00028 1.92284 A54 1.91305 0.00007 -0.00022 0.00030 0.00010 1.91315 A55 1.92160 -0.00055 0.00071 -0.00042 0.00028 1.92188 A56 1.90123 -0.00186 0.00291 0.00030 0.00321 1.90444 D1 -3.03056 0.00021 0.00093 0.00019 0.00112 -3.02944 D2 0.69878 0.00064 0.00038 0.00004 0.00042 0.69919 D3 -1.12652 0.00000 -0.00015 0.00013 -0.00001 -1.12654 D4 -1.53765 -0.00069 -0.00020 -0.00003 -0.00022 -1.53787 D5 -0.09677 0.00015 0.00262 0.00029 0.00290 -0.09387 D6 -2.65062 0.00058 0.00207 0.00014 0.00220 -2.64842 D7 1.80726 -0.00006 0.00154 0.00023 0.00177 1.80903 D8 1.39613 -0.00075 0.00149 0.00007 0.00156 1.39770 D9 -0.00161 -0.00019 0.00002 0.00012 0.00015 -0.00146 D10 2.93331 -0.00013 0.00172 0.00007 0.00178 2.93509 D11 -2.93497 -0.00012 -0.00169 0.00007 -0.00161 -2.93658 D12 -0.00006 -0.00006 0.00001 0.00001 0.00002 -0.00004 D13 -0.66147 -0.00038 -0.00026 -0.00007 -0.00032 -0.66180 D14 1.44526 -0.00028 -0.00017 -0.00013 -0.00029 1.44497 D15 -2.83349 -0.00025 -0.00006 -0.00002 -0.00008 -2.83356 D16 3.04875 0.00005 -0.00074 -0.00012 -0.00086 3.04789 D17 -1.12769 0.00015 -0.00066 -0.00017 -0.00083 -1.12853 D18 0.87674 0.00018 -0.00054 -0.00007 -0.00062 0.87612 D19 1.19304 -0.00025 -0.00010 0.00012 0.00002 1.19305 D20 -2.98341 -0.00015 -0.00001 0.00006 0.00005 -2.98336 D21 -0.97897 -0.00012 0.00010 0.00016 0.00026 -0.97871 D22 1.28746 -0.00028 0.00016 0.00048 0.00064 1.28810 D23 -2.88899 -0.00018 0.00024 0.00042 0.00067 -2.88832 D24 -0.88455 -0.00015 0.00036 0.00052 0.00088 -0.88367 D25 0.99125 0.00053 -0.00048 -0.00077 -0.00125 0.99000 D26 3.02554 0.00041 -0.00066 -0.00059 -0.00126 3.02428 D27 3.11985 0.00020 -0.00064 -0.00089 -0.00153 3.11832 D28 -1.12904 0.00008 -0.00082 -0.00071 -0.00155 -1.13059 D29 -1.11302 0.00016 -0.00038 -0.00084 -0.00122 -1.11424 D30 0.92128 0.00003 -0.00056 -0.00067 -0.00124 0.92004 D31 3.02871 -0.00001 -0.00097 -0.00019 -0.00116 3.02755 D32 0.09337 -0.00007 -0.00265 -0.00017 -0.00282 0.09055 D33 -0.69622 -0.00069 -0.00050 -0.00019 -0.00068 -0.69690 D34 2.65163 -0.00074 -0.00218 -0.00018 -0.00235 2.64928 D35 1.12422 -0.00008 0.00031 0.00002 0.00033 1.12455 D36 -1.81113 -0.00014 -0.00137 0.00004 -0.00133 -1.81246 D37 1.53644 0.00071 0.00015 -0.00008 0.00006 1.53650 D38 -1.39891 0.00066 -0.00153 -0.00007 -0.00160 -1.40051 D39 -1.44729 0.00038 0.00051 0.00024 0.00075 -1.44655 D40 2.83174 0.00066 0.00048 -0.00004 0.00043 2.83217 D41 0.65935 0.00084 0.00057 0.00016 0.00073 0.66008 D42 1.12976 -0.00016 0.00089 0.00015 0.00105 1.13081 D43 -0.87439 0.00012 0.00086 -0.00013 0.00073 -0.87366 D44 -3.04678 0.00031 0.00095 0.00008 0.00103 -3.04575 D45 2.98394 0.00039 0.00050 0.00010 0.00060 2.98454 D46 0.97979 0.00067 0.00047 -0.00018 0.00028 0.98007 D47 -1.19261 0.00086 0.00056 0.00003 0.00058 -1.19203 D48 2.88495 0.00009 0.00094 0.00045 0.00139 2.88634 D49 0.88080 0.00037 0.00091 0.00017 0.00107 0.88187 D50 -1.29159 0.00056 0.00100 0.00037 0.00137 -1.29022 D51 -0.98103 -0.00019 -0.00080 -0.00076 -0.00156 -0.98259 D52 -3.01553 0.00018 -0.00080 -0.00061 -0.00140 -3.01693 D53 -3.11007 0.00002 -0.00049 -0.00058 -0.00107 -3.11114 D54 1.13861 0.00039 -0.00050 -0.00042 -0.00091 1.13770 D55 1.12304 0.00034 -0.00097 -0.00071 -0.00169 1.12136 D56 -0.91146 0.00072 -0.00097 -0.00055 -0.00153 -0.91299 D57 -1.68548 -0.00022 0.00199 0.00047 0.00249 -1.68299 D58 2.56808 -0.00025 0.00192 0.00031 0.00226 2.57034 D59 0.49167 -0.00063 0.00206 0.00039 0.00248 0.49415 D60 0.00101 -0.00028 -0.00022 -0.00002 -0.00024 0.00077 D61 -2.09293 -0.00010 -0.00024 -0.00005 -0.00030 -2.09323 D62 2.15073 -0.00015 -0.00033 0.00001 -0.00033 2.15040 D63 2.09513 -0.00016 -0.00022 -0.00005 -0.00026 2.09487 D64 0.00120 0.00002 -0.00025 -0.00008 -0.00032 0.00088 D65 -2.03833 -0.00003 -0.00034 -0.00001 -0.00035 -2.03868 D66 -2.14846 -0.00045 -0.00048 0.00002 -0.00045 -2.14891 D67 2.04080 -0.00027 -0.00051 -0.00001 -0.00051 2.04029 D68 0.00126 -0.00031 -0.00060 0.00005 -0.00054 0.00073 D69 1.24710 -0.00029 -0.00215 -0.00101 -0.00314 1.24396 D70 -0.00542 -0.00020 0.00072 0.00081 0.00154 -0.00389 D71 1.88652 0.00289 0.00097 0.00059 0.00155 1.88808 D72 -2.05843 -0.00006 0.00084 0.00069 0.00153 -2.05690 D73 -1.89452 -0.00306 0.00064 0.00095 0.00159 -1.89293 D74 -0.00257 0.00002 0.00089 0.00072 0.00161 -0.00097 D75 2.33566 -0.00292 0.00076 0.00082 0.00159 2.33724 D76 2.04873 -0.00005 0.00065 0.00062 0.00127 2.05000 D77 -2.34251 0.00304 0.00089 0.00039 0.00129 -2.34122 D78 -0.00428 0.00010 0.00076 0.00049 0.00127 -0.00301 D79 1.85411 0.00016 -0.00153 -0.00048 -0.00202 1.85208 D80 -2.60076 0.00307 -0.00143 -0.00049 -0.00192 -2.60268 D81 -0.16863 -0.00010 -0.00147 -0.00029 -0.00177 -0.17040 D82 -1.84809 -0.00012 0.00039 -0.00065 -0.00027 -1.84836 D83 0.17547 0.00003 0.00025 -0.00049 -0.00025 0.17523 D84 2.60539 -0.00317 0.00015 -0.00042 -0.00028 2.60511 D85 -0.27920 -0.00002 -0.00117 0.00032 -0.00085 -0.28006 D86 1.81258 0.00070 -0.00166 0.00046 -0.00121 1.81137 D87 -2.35351 0.00025 -0.00080 -0.00012 -0.00092 -2.35443 D88 0.27658 0.00006 0.00163 0.00000 0.00164 0.27822 D89 -1.81500 -0.00057 0.00174 0.00010 0.00182 -1.81319 D90 2.35092 -0.00033 0.00129 0.00031 0.00159 2.35250 D91 -1.60961 -0.00038 0.00071 0.00061 0.00131 -1.60830 D92 0.44940 -0.00031 0.00048 0.00066 0.00111 0.45051 D93 2.56156 -0.00018 0.00037 0.00089 0.00123 2.56279 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005591 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-4.282769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103278 0.696751 -0.643225 2 6 0 1.095855 1.352057 0.106597 3 6 0 1.104818 -1.352554 0.098497 4 6 0 2.107054 -0.686131 -0.647929 5 1 0 2.722493 1.255791 -1.341880 6 1 0 1.018589 2.435850 0.031827 7 1 0 1.032376 -2.436005 0.014982 8 1 0 2.729303 -1.236974 -1.350416 9 6 0 0.724254 -0.784807 1.455336 10 1 0 1.450363 -1.149557 2.194712 11 1 0 -0.245655 -1.193205 1.761104 12 6 0 0.719681 0.773091 1.460199 13 1 0 1.444223 1.137594 2.201133 14 1 0 -0.252518 1.173389 1.769240 15 6 0 -0.697307 -0.714227 -0.992657 16 1 0 -0.494266 -1.305471 -1.875352 17 6 0 -0.696777 0.717010 -0.990225 18 1 0 -0.492255 1.309905 -1.871542 19 8 0 -1.835100 1.143649 -0.307264 20 8 0 -1.833565 -1.142539 -0.307915 21 6 0 -2.409306 0.000101 0.310417 22 1 0 -2.188580 -0.000002 1.387114 23 1 0 -3.493459 -0.000471 0.147805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416531 0.000000 3 C 2.397233 2.704638 0.000000 4 C 1.382895 2.397091 1.416244 0.000000 5 H 1.088151 2.180207 3.390431 2.152067 0.000000 6 H 2.157941 1.089114 3.789972 3.375439 2.486543 7 H 3.375534 3.789701 1.089077 2.157880 4.280996 8 H 2.152050 3.390298 2.179830 1.088168 2.492789 9 C 2.915592 2.554089 1.519269 2.519047 3.997676 10 H 3.448048 3.277799 2.134180 2.954084 4.462230 11 H 3.856192 3.318945 2.147890 3.405261 4.943278 12 C 2.518841 1.519522 2.553612 2.915191 3.477916 13 H 2.952807 2.134112 3.276753 3.447097 3.768407 14 H 3.405429 2.148118 3.318755 3.855918 4.305409 15 C 3.155351 2.948443 2.201303 2.825610 3.962065 16 H 3.503465 3.676828 2.540742 2.942281 4.146347 17 C 2.821548 2.195412 2.951976 3.153957 3.479275 18 H 2.936241 2.537106 3.677008 3.498256 3.258538 19 O 3.977865 2.967358 3.877989 4.359442 4.674897 20 O 4.358228 3.869926 2.973781 3.981507 5.251546 21 C 4.664566 3.762377 3.771427 4.667639 5.535540 22 H 4.798727 3.775618 3.786344 4.802566 5.757000 23 H 5.695201 4.784646 4.793195 5.698164 6.514247 6 7 8 9 10 6 H 0.000000 7 H 4.871904 0.000000 8 H 4.280978 2.486273 0.000000 9 C 3.533503 2.212694 3.478063 0.000000 10 H 4.209471 2.565324 3.769783 1.098614 0.000000 11 H 4.214114 2.495367 4.305096 1.095905 1.751113 12 C 2.212320 3.533374 3.997312 1.557912 2.184029 13 H 2.563694 4.209452 4.461335 2.184077 2.287168 14 H 2.495622 4.213799 4.943011 2.210690 2.911512 15 C 3.730530 2.640390 3.484669 2.831694 3.867986 16 H 4.463580 2.679945 3.266749 3.584601 4.513458 17 C 2.634670 3.733888 3.960533 3.202430 4.270610 18 H 2.678286 4.462658 4.139638 4.115317 5.133920 19 O 3.150922 4.597846 5.252553 3.657321 4.723658 20 O 4.588581 3.160844 4.681399 3.127214 4.128846 21 C 4.214375 4.226946 5.540219 3.427262 4.446271 22 H 4.249248 4.265139 5.762789 3.017478 3.900717 23 H 5.129103 5.141270 6.518925 4.484855 5.472805 11 12 13 14 15 11 H 0.000000 12 C 2.211049 0.000000 13 H 2.912376 1.098548 0.000000 14 H 2.366618 1.095862 1.751211 0.000000 15 C 2.831362 3.199449 4.267984 3.374760 0.000000 16 H 3.646673 4.113391 5.132644 4.414322 1.081640 17 C 3.379682 2.830915 3.865947 2.832013 1.431239 18 H 4.418426 3.585730 4.512906 3.651220 2.216212 19 O 3.502195 3.128601 4.128687 2.611001 2.283865 20 O 2.608614 3.648963 4.715742 3.489672 1.394060 21 C 2.865285 3.421998 4.440539 2.855960 2.266982 22 H 2.310532 3.010148 3.892815 2.295910 2.897813 23 H 3.817536 4.480103 5.467362 3.809291 3.102993 16 17 18 19 20 16 H 0.000000 17 C 2.216955 0.000000 18 H 2.615380 1.081699 0.000000 19 O 3.202331 1.394359 2.068295 0.000000 20 O 2.068121 2.283803 3.202894 2.286189 0.000000 21 C 3.185825 2.266801 3.186161 1.420896 1.421070 22 H 3.901106 2.896778 3.900284 2.074561 2.074741 23 H 3.845952 3.103437 3.847347 2.065491 2.065733 21 22 23 21 C 0.000000 22 H 1.099088 0.000000 23 H 1.096280 1.799610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089251 0.701308 -0.738372 2 6 0 1.121515 1.352533 0.065339 3 6 0 1.132048 -1.352011 0.045444 4 6 0 2.093802 -0.681539 -0.749065 5 1 0 2.671051 1.263833 -1.465797 6 1 0 1.039681 2.436553 -0.000786 7 1 0 1.056179 -2.435175 -0.038751 8 1 0 2.679254 -1.228867 -1.485127 9 6 0 0.821821 -0.790263 1.422534 10 1 0 1.585505 -1.157384 2.121792 11 1 0 -0.130654 -1.200853 1.776389 12 6 0 0.816354 0.767597 1.434160 13 1 0 1.578014 1.129714 2.138114 14 1 0 -0.138837 1.165679 1.794793 15 6 0 -0.724625 -0.710884 -0.948266 16 1 0 -0.567119 -1.298266 -1.842759 17 6 0 -0.725028 0.720331 -0.939863 18 1 0 -0.566846 1.317073 -1.828092 19 8 0 -1.826781 1.143044 -0.197104 20 8 0 -1.823591 -1.143120 -0.207421 21 6 0 -2.367392 -0.003605 0.444674 22 1 0 -2.091218 -0.007966 1.508490 23 1 0 -3.458509 -0.004539 0.338405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110546 1.0246384 0.9629801 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0469535326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001138 -0.000135 0.000165 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492936246 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0096 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 0.000016538 -0.000034176 -0.000006685 2 6 -0.016132816 -0.005699051 -0.009904414 3 6 -0.016251744 0.005704351 -0.009790930 4 6 0.000003255 0.000039491 -0.000039637 5 1 0.000001043 0.000017796 0.000015241 6 1 0.000022044 0.000004646 -0.000001572 7 1 0.000039450 -0.000007795 0.000032228 8 1 -0.000000686 -0.000014296 0.000011787 9 6 0.000040073 -0.000052629 0.000044857 10 1 -0.000004308 -0.000000985 -0.000008796 11 1 -0.000037889 0.000082734 -0.000031002 12 6 -0.000027783 0.000001181 0.000000045 13 1 -0.000007735 0.000004580 0.000002070 14 1 0.000005549 -0.000001820 -0.000004542 15 6 0.016116567 -0.005658150 0.009771789 16 1 0.000043692 0.000028188 0.000010079 17 6 0.016147622 0.005663650 0.009863182 18 1 -0.000021105 -0.000012012 0.000023215 19 8 0.000026341 -0.000033195 0.000028305 20 8 -0.000006312 0.000008160 0.000009173 21 6 0.000018672 0.000022161 -0.000040589 22 1 0.000015851 -0.000051521 0.000013411 23 1 -0.000006318 -0.000011306 0.000002784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016251744 RMS 0.004756010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013070224 RMS 0.001685170 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 4 5 6 7 8 9 10 11 12 DE= -1.28D-06 DEPred=-4.28D-07 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.4270D+00 4.5011D-02 Trust test= 2.98D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00527 0.00891 0.01314 0.01632 Eigenvalues --- 0.02166 0.02366 0.02586 0.02728 0.02866 Eigenvalues --- 0.03221 0.03857 0.04138 0.04378 0.04661 Eigenvalues --- 0.04873 0.05126 0.05534 0.05915 0.06312 Eigenvalues --- 0.07047 0.07258 0.07571 0.07783 0.07985 Eigenvalues --- 0.08140 0.08430 0.08997 0.10021 0.10158 Eigenvalues --- 0.10310 0.12111 0.12440 0.14749 0.15593 Eigenvalues --- 0.15699 0.17442 0.18779 0.24079 0.27184 Eigenvalues --- 0.27843 0.29881 0.31086 0.31634 0.31930 Eigenvalues --- 0.32497 0.32527 0.32664 0.33316 0.34111 Eigenvalues --- 0.34753 0.34771 0.34851 0.35348 0.35379 Eigenvalues --- 0.36616 0.39817 0.41198 0.43570 0.44301 Eigenvalues --- 0.476251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.59794647D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57974 -0.64505 0.03848 0.02526 0.00156 Iteration 1 RMS(Cart)= 0.00082498 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67686 -0.00049 0.00022 -0.00004 0.00018 2.67704 R2 2.61329 -0.00111 -0.00019 0.00006 -0.00013 2.61317 R3 2.05631 0.00000 -0.00001 0.00001 -0.00001 2.05630 R4 2.05813 0.00000 -0.00001 0.00001 0.00000 2.05813 R5 2.87148 -0.00005 -0.00007 -0.00001 -0.00008 2.87140 R6 4.14873 -0.01307 0.00000 0.00000 0.00000 4.14873 R7 4.79443 -0.00561 -0.00012 -0.00017 -0.00028 4.79415 R8 2.67631 -0.00051 0.00021 -0.00001 0.00020 2.67651 R9 2.05806 0.00000 -0.00002 0.00001 0.00000 2.05805 R10 2.87100 -0.00040 0.00000 -0.00001 -0.00001 2.87099 R11 4.15986 -0.01239 0.00000 0.00000 0.00000 4.15986 R12 4.80131 -0.00558 0.00003 -0.00011 -0.00008 4.80123 R13 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R14 2.07608 -0.00001 -0.00001 -0.00002 -0.00003 2.07605 R15 2.07096 -0.00138 -0.00001 -0.00001 -0.00001 2.07095 R16 2.94403 -0.00067 -0.00003 0.00012 0.00008 2.94411 R17 4.36627 -0.00227 -0.00247 -0.00200 -0.00447 4.36180 R18 2.07595 0.00000 -0.00002 0.00001 -0.00001 2.07594 R19 2.07088 -0.00001 0.00002 -0.00002 0.00000 2.07088 R20 2.04400 0.00228 -0.00002 -0.00001 -0.00003 2.04398 R21 2.70465 0.00165 -0.00001 -0.00009 -0.00009 2.70456 R22 2.63439 0.00078 -0.00012 0.00003 -0.00010 2.63430 R23 2.04412 0.00223 -0.00001 -0.00001 -0.00003 2.04409 R24 2.63496 0.00023 -0.00005 0.00001 -0.00003 2.63492 R25 2.68510 0.00003 0.00000 0.00000 0.00000 2.68510 R26 2.68543 0.00098 0.00008 -0.00013 -0.00005 2.68539 R27 2.07698 -0.00131 -0.00003 0.00003 0.00001 2.07698 R28 2.07167 0.00001 0.00000 0.00002 0.00002 2.07169 A1 2.05596 -0.00029 -0.00003 0.00002 -0.00001 2.05595 A2 2.10238 0.00009 0.00000 -0.00011 -0.00011 2.10227 A3 2.10599 0.00017 0.00024 0.00006 0.00030 2.10630 A4 2.06515 -0.00024 -0.00006 -0.00007 -0.00013 2.06502 A5 2.06160 0.00026 -0.00003 0.00000 -0.00003 2.06157 A6 1.75426 -0.00026 0.00007 0.00017 0.00024 1.75450 A7 1.59557 -0.00098 0.00029 0.00042 0.00071 1.59628 A8 2.00727 -0.00023 0.00017 0.00008 0.00026 2.00753 A9 1.76769 0.00007 -0.00026 0.00002 -0.00024 1.76744 A10 1.48930 -0.00031 -0.00049 -0.00023 -0.00072 1.48859 A11 1.70388 0.00058 0.00005 -0.00022 -0.00017 1.70371 A12 2.13324 0.00155 0.00001 -0.00027 -0.00026 2.13298 A13 2.06551 -0.00016 -0.00007 -0.00001 -0.00009 2.06543 A14 2.06249 0.00045 -0.00013 0.00000 -0.00013 2.06236 A15 1.75346 -0.00042 -0.00018 -0.00003 -0.00022 1.75324 A16 1.59802 -0.00094 -0.00050 -0.00026 -0.00076 1.59727 A17 2.00820 -0.00058 0.00020 -0.00002 0.00018 2.00838 A18 1.76809 0.00036 -0.00024 0.00003 -0.00021 1.76788 A19 1.48770 -0.00017 -0.00002 0.00021 0.00019 1.48788 A20 1.70042 0.00059 0.00044 0.00006 0.00050 1.70091 A21 2.12850 0.00151 0.00052 0.00012 0.00064 2.12914 A22 2.05650 -0.00031 -0.00002 -0.00001 -0.00003 2.05646 A23 2.10594 0.00015 0.00025 0.00004 0.00029 2.10623 A24 2.10216 0.00016 -0.00003 -0.00007 -0.00010 2.10206 A25 1.88749 0.00003 0.00000 -0.00003 -0.00003 1.88746 A26 1.90881 0.00051 0.00017 -0.00006 0.00010 1.90891 A27 1.95759 -0.00053 0.00002 0.00001 0.00002 1.95761 A28 1.84777 -0.00048 0.00007 0.00004 0.00011 1.84787 A29 1.90906 0.00062 0.00004 0.00005 0.00009 1.90914 A30 1.94893 -0.00013 -0.00029 0.00001 -0.00028 1.94865 A31 2.10205 -0.00094 0.00088 0.00082 0.00170 2.10375 A32 1.95790 -0.00028 -0.00004 -0.00003 -0.00006 1.95784 A33 1.88717 -0.00017 0.00004 0.00003 0.00007 1.88724 A34 1.90886 0.00034 0.00002 -0.00003 -0.00002 1.90884 A35 1.90919 0.00030 0.00006 0.00002 0.00009 1.90927 A36 1.94847 -0.00013 -0.00011 0.00001 -0.00010 1.94837 A37 1.84805 -0.00005 0.00004 0.00000 0.00003 1.84808 A38 1.86380 0.00041 -0.00006 -0.00005 -0.00011 1.86369 A39 1.91209 0.00022 -0.00025 -0.00011 -0.00036 1.91172 A40 2.15069 -0.00146 -0.00006 0.00000 -0.00006 2.15063 A41 1.96698 -0.00045 0.00024 0.00004 0.00028 1.96725 A42 1.88253 -0.00060 0.00003 0.00013 0.00016 1.88269 A43 1.86545 0.00028 0.00004 0.00009 0.00013 1.86558 A44 1.91069 -0.00015 -0.00017 0.00009 -0.00009 1.91061 A45 2.14933 -0.00170 -0.00004 0.00009 0.00005 2.14939 A46 1.88232 -0.00018 0.00004 -0.00014 -0.00010 1.88221 A47 1.96678 -0.00058 0.00014 0.00000 0.00014 1.96692 A48 1.87191 0.00075 0.00000 0.00013 0.00013 1.87204 A49 1.87224 0.00051 -0.00005 -0.00005 -0.00010 1.87214 A50 1.86946 -0.00050 0.00004 -0.00001 0.00003 1.86949 A51 1.92279 0.00049 0.00000 0.00009 0.00008 1.92288 A52 1.91302 -0.00011 -0.00005 0.00017 0.00012 1.91315 A53 1.92284 0.00062 -0.00013 -0.00003 -0.00017 1.92267 A54 1.91315 0.00006 0.00007 -0.00014 -0.00008 1.91307 A55 1.92188 -0.00056 0.00008 -0.00008 0.00000 1.92188 A56 1.90444 -0.00189 0.00093 0.00029 0.00121 1.90566 D1 -3.02944 0.00019 0.00028 0.00006 0.00034 -3.02910 D2 0.69919 0.00063 0.00009 0.00000 0.00009 0.69928 D3 -1.12654 0.00001 -0.00001 0.00016 0.00015 -1.12639 D4 -1.53787 -0.00069 -0.00011 0.00003 -0.00008 -1.53796 D5 -0.09387 0.00011 0.00151 -0.00012 0.00139 -0.09248 D6 -2.64842 0.00055 0.00131 -0.00018 0.00113 -2.64729 D7 1.80903 -0.00006 0.00122 -0.00002 0.00120 1.81023 D8 1.39770 -0.00077 0.00111 -0.00015 0.00096 1.39866 D9 -0.00146 -0.00019 0.00011 0.00004 0.00016 -0.00130 D10 2.93509 -0.00015 0.00121 -0.00021 0.00100 2.93609 D11 -2.93658 -0.00010 -0.00108 0.00024 -0.00084 -2.93742 D12 -0.00004 -0.00006 0.00002 -0.00001 0.00000 -0.00003 D13 -0.66180 -0.00037 -0.00010 -0.00004 -0.00014 -0.66194 D14 1.44497 -0.00028 -0.00002 -0.00001 -0.00003 1.44494 D15 -2.83356 -0.00025 0.00005 -0.00001 0.00004 -2.83352 D16 3.04789 0.00007 -0.00022 -0.00005 -0.00027 3.04762 D17 -1.12853 0.00016 -0.00014 -0.00002 -0.00015 -1.12868 D18 0.87612 0.00019 -0.00006 -0.00002 -0.00009 0.87604 D19 1.19305 -0.00025 0.00000 0.00003 0.00002 1.19308 D20 -2.98336 -0.00016 0.00008 0.00006 0.00014 -2.98322 D21 -0.97871 -0.00013 0.00015 0.00005 0.00021 -0.97850 D22 1.28810 -0.00028 0.00030 0.00035 0.00065 1.28874 D23 -2.88832 -0.00018 0.00038 0.00038 0.00076 -2.88756 D24 -0.88367 -0.00016 0.00045 0.00038 0.00083 -0.88284 D25 0.99000 0.00053 -0.00065 -0.00061 -0.00126 0.98874 D26 3.02428 0.00040 -0.00067 -0.00069 -0.00135 3.02293 D27 3.11832 0.00021 -0.00078 -0.00062 -0.00140 3.11692 D28 -1.13059 0.00008 -0.00080 -0.00070 -0.00150 -1.13208 D29 -1.11424 0.00015 -0.00065 -0.00060 -0.00124 -1.11548 D30 0.92004 0.00002 -0.00067 -0.00067 -0.00134 0.91871 D31 3.02755 0.00001 -0.00031 0.00004 -0.00027 3.02728 D32 0.09055 -0.00003 -0.00144 0.00028 -0.00116 0.08939 D33 -0.69690 -0.00068 -0.00024 -0.00003 -0.00027 -0.69717 D34 2.64928 -0.00072 -0.00137 0.00021 -0.00116 2.64812 D35 1.12455 -0.00010 0.00012 0.00002 0.00015 1.12470 D36 -1.81246 -0.00013 -0.00101 0.00026 -0.00074 -1.81320 D37 1.53650 0.00071 -0.00002 -0.00006 -0.00008 1.53642 D38 -1.40051 0.00067 -0.00115 0.00018 -0.00096 -1.40148 D39 -1.44655 0.00038 0.00015 -0.00006 0.00009 -1.44646 D40 2.83217 0.00067 -0.00002 -0.00006 -0.00008 2.83209 D41 0.66008 0.00084 0.00022 -0.00002 0.00019 0.66027 D42 1.13081 -0.00017 0.00013 -0.00012 0.00000 1.13082 D43 -0.87366 0.00012 -0.00004 -0.00012 -0.00016 -0.87382 D44 -3.04575 0.00029 0.00019 -0.00008 0.00011 -3.04564 D45 2.98454 0.00039 0.00014 -0.00006 0.00008 2.98462 D46 0.98007 0.00068 -0.00003 -0.00005 -0.00008 0.97998 D47 -1.19203 0.00085 0.00021 -0.00002 0.00019 -1.19184 D48 2.88634 0.00008 0.00055 0.00021 0.00076 2.88710 D49 0.88187 0.00038 0.00038 0.00021 0.00059 0.88247 D50 -1.29022 0.00054 0.00062 0.00025 0.00086 -1.28936 D51 -0.98259 -0.00018 -0.00077 -0.00052 -0.00129 -0.98388 D52 -3.01693 0.00018 -0.00064 -0.00059 -0.00123 -3.01816 D53 -3.11114 0.00001 -0.00054 -0.00051 -0.00105 -3.11220 D54 1.13770 0.00038 -0.00042 -0.00057 -0.00099 1.13670 D55 1.12136 0.00036 -0.00082 -0.00052 -0.00133 1.12002 D56 -0.91299 0.00072 -0.00070 -0.00058 -0.00128 -0.91427 D57 -1.68299 -0.00024 0.00108 0.00026 0.00134 -1.68165 D58 2.57034 -0.00026 0.00096 0.00031 0.00127 2.57160 D59 0.49415 -0.00064 0.00102 0.00022 0.00125 0.49540 D60 0.00077 -0.00028 -0.00005 0.00005 0.00000 0.00076 D61 -2.09323 -0.00009 -0.00013 0.00002 -0.00011 -2.09333 D62 2.15040 -0.00014 -0.00014 0.00000 -0.00014 2.15026 D63 2.09487 -0.00017 -0.00001 0.00005 0.00003 2.09491 D64 0.00088 0.00002 -0.00008 0.00001 -0.00007 0.00081 D65 -2.03868 -0.00003 -0.00010 -0.00001 -0.00011 -2.03879 D66 -2.14891 -0.00046 -0.00007 0.00012 0.00006 -2.14885 D67 2.04029 -0.00027 -0.00014 0.00009 -0.00005 2.04024 D68 0.00073 -0.00032 -0.00016 0.00007 -0.00008 0.00064 D69 1.24396 -0.00028 -0.00181 -0.00103 -0.00284 1.24112 D70 -0.00389 -0.00020 0.00078 0.00062 0.00139 -0.00249 D71 1.88808 0.00290 0.00071 0.00062 0.00132 1.88940 D72 -2.05690 -0.00008 0.00094 0.00054 0.00148 -2.05542 D73 -1.89293 -0.00308 0.00084 0.00073 0.00157 -1.89136 D74 -0.00097 0.00002 0.00077 0.00073 0.00150 0.00053 D75 2.33724 -0.00296 0.00099 0.00066 0.00165 2.33889 D76 2.05000 -0.00003 0.00047 0.00052 0.00099 2.05100 D77 -2.34122 0.00306 0.00041 0.00052 0.00092 -2.34030 D78 -0.00301 0.00009 0.00063 0.00045 0.00108 -0.00193 D79 1.85208 0.00018 -0.00057 -0.00031 -0.00088 1.85120 D80 -2.60268 0.00309 -0.00056 -0.00042 -0.00099 -2.60367 D81 -0.17040 -0.00010 -0.00038 -0.00026 -0.00065 -0.17105 D82 -1.84836 -0.00012 -0.00060 -0.00052 -0.00112 -1.84948 D83 0.17523 0.00004 -0.00062 -0.00045 -0.00107 0.17416 D84 2.60511 -0.00319 -0.00050 -0.00046 -0.00096 2.60415 D85 -0.28006 -0.00003 0.00039 0.00028 0.00066 -0.27940 D86 1.81137 0.00070 0.00025 0.00028 0.00053 1.81190 D87 -2.35443 0.00025 0.00031 0.00036 0.00067 -2.35376 D88 0.27822 0.00007 0.00001 -0.00003 -0.00003 0.27819 D89 -1.81319 -0.00058 0.00006 -0.00011 -0.00005 -1.81324 D90 2.35250 -0.00032 0.00000 0.00009 0.00010 2.35260 D91 -1.60830 -0.00037 0.00096 0.00081 0.00178 -1.60652 D92 0.45051 -0.00030 0.00093 0.00083 0.00177 0.45227 D93 2.56279 -0.00019 0.00098 0.00058 0.00157 2.56436 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005239 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-3.416654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103431 0.696298 -0.643533 2 6 0 1.096206 1.352159 0.106250 3 6 0 1.104135 -1.352431 0.098676 4 6 0 2.106748 -0.686519 -0.647896 5 1 0 2.723364 1.255240 -1.341622 6 1 0 1.019191 2.435928 0.030877 7 1 0 1.031216 -2.435850 0.015186 8 1 0 2.729357 -1.238015 -1.349548 9 6 0 0.724040 -0.784250 1.455459 10 1 0 1.450086 -1.149222 2.194763 11 1 0 -0.246088 -1.191934 1.761461 12 6 0 0.720059 0.773695 1.460028 13 1 0 1.444770 1.138151 2.200813 14 1 0 -0.252012 1.174319 1.769046 15 6 0 -0.697372 -0.713745 -0.993293 16 1 0 -0.493478 -1.304226 -1.876284 17 6 0 -0.697031 0.717440 -0.989771 18 1 0 -0.493147 1.311072 -1.870720 19 8 0 -1.834901 1.143264 -0.305585 20 8 0 -1.833677 -1.142927 -0.309278 21 6 0 -2.409310 -0.001044 0.310495 22 1 0 -2.188625 -0.002774 1.387202 23 1 0 -3.493465 -0.001384 0.147834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416627 0.000000 3 C 2.397239 2.704612 0.000000 4 C 1.382827 2.397111 1.416349 0.000000 5 H 1.088146 2.180223 3.390621 2.152184 0.000000 6 H 2.157943 1.089113 3.789917 3.375380 2.486360 7 H 3.375486 3.789660 1.089075 2.157917 4.281172 8 H 2.152163 3.390506 2.179860 1.088166 2.493275 9 C 2.915564 2.554039 1.519264 2.519035 3.997559 10 H 3.448003 3.277807 2.134141 2.953982 4.461916 11 H 3.856119 3.318717 2.147956 3.405332 4.943220 12 C 2.518865 1.519481 2.553665 2.915215 3.477695 13 H 2.952859 2.134125 3.276890 3.447141 3.767938 14 H 3.405459 2.148071 3.318695 3.855915 4.305306 15 C 3.155162 2.948538 2.201304 2.825443 3.962281 16 H 3.502243 3.676128 2.540700 2.941373 4.145456 17 C 2.821864 2.195411 2.951826 3.154229 3.480249 18 H 2.937032 2.536956 3.677510 3.499304 3.260216 19 O 3.977996 2.967261 3.876835 4.359115 4.675863 20 O 4.358359 3.870702 2.973391 3.981196 5.252006 21 C 4.664899 3.763179 3.770332 4.667245 5.536432 22 H 4.799410 3.777142 3.784725 4.802017 5.758187 23 H 5.695460 4.785278 4.792251 5.697805 6.515102 6 7 8 9 10 6 H 0.000000 7 H 4.871818 0.000000 8 H 4.281133 2.486160 0.000000 9 C 3.533567 2.212809 3.477825 0.000000 10 H 4.209676 2.565427 3.769159 1.098597 0.000000 11 H 4.213933 2.495657 4.305087 1.095898 1.751165 12 C 2.212458 3.533492 3.997246 1.557957 2.184121 13 H 2.563975 4.209688 4.461098 2.184177 2.287387 14 H 2.495765 4.213789 4.943030 2.210658 2.911565 15 C 3.730409 2.640206 3.484860 2.832273 3.868451 16 H 4.462531 2.680097 3.266267 3.585142 4.513855 17 C 2.634453 3.733632 3.961487 3.202135 4.270339 18 H 2.677413 4.463155 4.141739 4.115263 5.133941 19 O 3.151195 4.596475 5.252885 3.655786 4.722115 20 O 4.589418 3.159832 4.681077 3.128077 4.129571 21 C 4.215642 4.225246 5.540012 3.426695 4.445640 22 H 4.251702 4.262589 5.762133 3.016452 3.899578 23 H 5.130130 5.139743 6.518813 4.484430 5.472307 11 12 13 14 15 11 H 0.000000 12 C 2.210882 0.000000 13 H 2.912272 1.098543 0.000000 14 H 2.366273 1.095862 1.751228 0.000000 15 C 2.832135 3.200058 4.268560 3.375448 0.000000 16 H 3.647876 4.113564 5.132712 4.414740 1.081626 17 C 3.379103 2.830693 3.865765 2.831581 1.431190 18 H 4.418011 3.585321 4.512517 3.650308 2.216184 19 O 3.500023 3.127586 4.127748 2.609713 2.283725 20 O 2.609751 3.650404 4.717212 3.491522 1.394009 21 C 2.864097 3.422659 4.441283 2.857059 2.266834 22 H 2.308164 3.011420 3.894256 2.298223 2.897598 23 H 3.816629 4.480668 5.468036 3.810200 3.102864 16 17 18 19 20 16 H 0.000000 17 C 2.216861 0.000000 18 H 2.615304 1.081684 0.000000 19 O 3.202612 1.394340 2.068359 0.000000 20 O 2.068250 2.283856 3.202691 2.286194 0.000000 21 C 3.186016 2.266894 3.186067 1.420894 1.421045 22 H 3.900980 2.897165 3.900628 2.074622 2.074604 23 H 3.846346 3.103368 3.846948 2.065585 2.065664 21 22 23 21 C 0.000000 22 H 1.099092 0.000000 23 H 1.096290 1.799623 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089714 0.698533 -0.740096 2 6 0 1.122393 1.352392 0.062146 3 6 0 1.130889 -1.352173 0.048583 4 6 0 2.093297 -0.684270 -0.747482 5 1 0 2.672500 1.259190 -1.468165 6 1 0 1.041193 2.436277 -0.006903 7 1 0 1.054137 -2.435452 -0.033260 8 1 0 2.678969 -1.234040 -1.481543 9 6 0 0.821294 -0.786944 1.424385 10 1 0 1.584747 -1.153090 2.124381 11 1 0 -0.131557 -1.195705 1.779323 12 6 0 0.816996 0.770986 1.432373 13 1 0 1.578931 1.134263 2.135424 14 1 0 -0.137929 1.170526 1.792094 15 6 0 -0.724927 -0.712093 -0.947400 16 1 0 -0.566777 -1.300673 -1.840976 17 6 0 -0.724918 0.719082 -0.940944 18 1 0 -0.567097 1.314609 -1.830033 19 8 0 -1.826020 1.142977 -0.197928 20 8 0 -1.824169 -1.143201 -0.206403 21 6 0 -2.367376 -0.002855 0.444678 22 1 0 -2.091282 -0.006685 1.508521 23 1 0 -3.458494 -0.003367 0.338324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9110488 1.0246549 0.9630026 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0492801346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001013 -0.000002 0.000185 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492936789 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0096 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 0.000009252 0.000028125 0.000052053 2 6 -0.016128043 -0.005723002 -0.009961543 3 6 -0.016204992 0.005741021 -0.009880963 4 6 -0.000000725 -0.000032036 0.000030730 5 1 -0.000012317 -0.000001285 -0.000013981 6 1 0.000030705 0.000005864 0.000027136 7 1 0.000044489 -0.000009980 0.000051934 8 1 -0.000014911 0.000005052 -0.000017521 9 6 0.000002541 -0.000018874 0.000023731 10 1 -0.000003377 -0.000000073 0.000000521 11 1 -0.000026855 0.000052510 -0.000025301 12 6 -0.000038304 -0.000008244 0.000000056 13 1 -0.000002918 -0.000000070 0.000002584 14 1 0.000000374 -0.000002532 -0.000002532 15 6 0.016177339 -0.005704690 0.009799643 16 1 0.000017549 0.000014972 0.000007587 17 6 0.016179485 0.005672834 0.009898153 18 1 -0.000028475 -0.000003986 0.000009806 19 8 -0.000015952 -0.000005698 0.000016753 20 8 -0.000007550 0.000007114 -0.000010528 21 6 0.000015126 0.000001806 -0.000023185 22 1 0.000010676 -0.000020164 0.000012368 23 1 -0.000003117 0.000001335 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016204992 RMS 0.004766322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085838 RMS 0.001687359 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -5.44D-07 DEPred=-3.42D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.04D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00358 0.00879 0.01295 0.01481 Eigenvalues --- 0.02165 0.02322 0.02564 0.02748 0.02919 Eigenvalues --- 0.03254 0.03885 0.03964 0.04295 0.04657 Eigenvalues --- 0.04822 0.05173 0.05554 0.05866 0.06301 Eigenvalues --- 0.07107 0.07288 0.07569 0.07785 0.08050 Eigenvalues --- 0.08122 0.08437 0.08909 0.10031 0.10227 Eigenvalues --- 0.10515 0.12137 0.12442 0.14759 0.15585 Eigenvalues --- 0.15780 0.17561 0.18767 0.24091 0.27191 Eigenvalues --- 0.27664 0.29762 0.31066 0.31637 0.31936 Eigenvalues --- 0.32469 0.32527 0.32659 0.33316 0.34087 Eigenvalues --- 0.34751 0.34768 0.34849 0.35348 0.35382 Eigenvalues --- 0.36542 0.39851 0.41270 0.43985 0.44279 Eigenvalues --- 0.479461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.59862687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90626 -1.04057 -0.01388 0.22292 -0.07473 Iteration 1 RMS(Cart)= 0.00075626 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67704 -0.00052 0.00005 0.00000 0.00005 2.67708 R2 2.61317 -0.00109 -0.00008 0.00004 -0.00004 2.61312 R3 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R4 2.05813 0.00000 0.00001 0.00000 0.00001 2.05813 R5 2.87140 -0.00005 0.00000 -0.00002 -0.00002 2.87138 R6 4.14873 -0.01309 0.00000 0.00000 0.00000 4.14873 R7 4.79415 -0.00560 -0.00035 0.00016 -0.00019 4.79396 R8 2.67651 -0.00056 0.00007 -0.00003 0.00004 2.67655 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.87099 -0.00038 0.00004 0.00001 0.00005 2.87104 R11 4.15986 -0.01240 0.00000 0.00000 0.00000 4.15986 R12 4.80123 -0.00558 -0.00013 0.00007 -0.00005 4.80117 R13 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R14 2.07605 0.00000 -0.00003 0.00001 -0.00002 2.07603 R15 2.07095 -0.00137 0.00001 -0.00005 -0.00004 2.07091 R16 2.94411 -0.00069 0.00004 -0.00004 0.00000 2.94411 R17 4.36180 -0.00226 -0.00254 -0.00238 -0.00491 4.35688 R18 2.07594 0.00000 0.00000 0.00000 -0.00001 2.07594 R19 2.07088 0.00000 -0.00002 0.00002 0.00000 2.07088 R20 2.04398 0.00228 -0.00004 0.00000 -0.00004 2.04394 R21 2.70456 0.00168 -0.00017 0.00006 -0.00012 2.70444 R22 2.63430 0.00078 -0.00007 -0.00001 -0.00008 2.63422 R23 2.04409 0.00224 -0.00005 0.00002 -0.00003 2.04405 R24 2.63492 0.00026 -0.00004 0.00007 0.00003 2.63495 R25 2.68510 0.00003 -0.00006 -0.00001 -0.00007 2.68503 R26 2.68539 0.00100 -0.00010 0.00009 -0.00001 2.68537 R27 2.07698 -0.00131 0.00004 -0.00001 0.00003 2.07701 R28 2.07169 0.00000 0.00004 -0.00002 0.00002 2.07171 A1 2.05595 -0.00028 0.00001 0.00003 0.00004 2.05599 A2 2.10227 0.00011 -0.00013 0.00002 -0.00011 2.10216 A3 2.10630 0.00015 0.00019 -0.00005 0.00014 2.10643 A4 2.06502 -0.00023 -0.00016 0.00002 -0.00014 2.06488 A5 2.06157 0.00026 0.00005 0.00001 0.00006 2.06163 A6 1.75450 -0.00026 0.00020 0.00007 0.00027 1.75477 A7 1.59628 -0.00098 0.00052 0.00023 0.00076 1.59704 A8 2.00753 -0.00024 0.00012 -0.00008 0.00004 2.00757 A9 1.76744 0.00007 0.00003 0.00017 0.00020 1.76765 A10 1.48859 -0.00030 -0.00031 0.00006 -0.00024 1.48835 A11 1.70371 0.00058 -0.00026 -0.00015 -0.00041 1.70330 A12 2.13298 0.00155 -0.00031 -0.00020 -0.00052 2.13247 A13 2.06543 -0.00015 -0.00011 0.00003 -0.00008 2.06535 A14 2.06236 0.00045 0.00001 -0.00003 -0.00002 2.06234 A15 1.75324 -0.00042 -0.00009 -0.00010 -0.00018 1.75306 A16 1.59727 -0.00093 -0.00045 -0.00023 -0.00068 1.59659 A17 2.00838 -0.00058 0.00002 -0.00010 -0.00008 2.00830 A18 1.76788 0.00036 0.00006 0.00023 0.00029 1.76817 A19 1.48788 -0.00017 0.00032 0.00037 0.00068 1.48857 A20 1.70091 0.00058 0.00016 0.00005 0.00021 1.70113 A21 2.12914 0.00150 0.00025 0.00008 0.00033 2.12948 A22 2.05646 -0.00031 -0.00004 0.00000 -0.00003 2.05643 A23 2.10623 0.00013 0.00018 -0.00005 0.00013 2.10636 A24 2.10206 0.00018 -0.00010 0.00003 -0.00007 2.10199 A25 1.88746 0.00002 -0.00002 0.00003 0.00001 1.88747 A26 1.90891 0.00051 0.00003 -0.00002 0.00001 1.90892 A27 1.95761 -0.00052 0.00000 0.00006 0.00006 1.95767 A28 1.84787 -0.00049 0.00009 0.00000 0.00009 1.84796 A29 1.90914 0.00061 0.00004 0.00004 0.00007 1.90922 A30 1.94865 -0.00013 -0.00013 -0.00011 -0.00024 1.94841 A31 2.10375 -0.00095 0.00131 0.00035 0.00167 2.10542 A32 1.95784 -0.00028 -0.00005 -0.00001 -0.00006 1.95778 A33 1.88724 -0.00017 0.00007 0.00001 0.00008 1.88732 A34 1.90884 0.00034 0.00000 -0.00002 -0.00002 1.90882 A35 1.90927 0.00030 0.00004 0.00001 0.00005 1.90932 A36 1.94837 -0.00013 -0.00004 -0.00003 -0.00007 1.94830 A37 1.84808 -0.00005 -0.00001 0.00005 0.00004 1.84812 A38 1.86369 0.00041 -0.00008 0.00000 -0.00009 1.86360 A39 1.91172 0.00023 -0.00028 0.00003 -0.00025 1.91147 A40 2.15063 -0.00145 -0.00002 0.00002 0.00000 2.15063 A41 1.96725 -0.00046 0.00019 0.00003 0.00022 1.96747 A42 1.88269 -0.00061 0.00014 -0.00010 0.00005 1.88274 A43 1.86558 0.00027 0.00011 0.00001 0.00012 1.86570 A44 1.91061 -0.00014 -0.00005 0.00009 0.00004 1.91065 A45 2.14939 -0.00170 0.00005 -0.00005 0.00000 2.14938 A46 1.88221 -0.00017 -0.00006 0.00005 0.00000 1.88221 A47 1.96692 -0.00059 0.00011 -0.00015 -0.00005 1.96687 A48 1.87204 0.00074 0.00010 -0.00006 0.00004 1.87208 A49 1.87214 0.00051 -0.00007 0.00001 -0.00006 1.87208 A50 1.86949 -0.00049 0.00009 -0.00006 0.00002 1.86951 A51 1.92288 0.00049 0.00005 -0.00007 -0.00001 1.92286 A52 1.91315 -0.00012 0.00011 -0.00007 0.00004 1.91318 A53 1.92267 0.00062 -0.00002 0.00001 -0.00001 1.92266 A54 1.91307 0.00006 -0.00012 0.00016 0.00004 1.91311 A55 1.92188 -0.00056 -0.00011 0.00003 -0.00007 1.92181 A56 1.90566 -0.00190 0.00029 0.00063 0.00092 1.90658 D1 -3.02910 0.00018 0.00003 -0.00020 -0.00017 -3.02927 D2 0.69928 0.00063 -0.00003 -0.00008 -0.00011 0.69917 D3 -1.12639 0.00001 0.00014 0.00005 0.00019 -1.12620 D4 -1.53796 -0.00069 -0.00003 0.00000 -0.00004 -1.53799 D5 -0.09248 0.00009 0.00041 -0.00024 0.00017 -0.09231 D6 -2.64729 0.00054 0.00035 -0.00012 0.00023 -2.64706 D7 1.81023 -0.00007 0.00052 0.00001 0.00053 1.81076 D8 1.39866 -0.00078 0.00034 -0.00004 0.00030 1.39896 D9 -0.00130 -0.00019 0.00012 0.00003 0.00016 -0.00114 D10 2.93609 -0.00016 0.00033 -0.00006 0.00028 2.93636 D11 -2.93742 -0.00009 -0.00021 0.00006 -0.00015 -2.93757 D12 -0.00003 -0.00006 -0.00001 -0.00003 -0.00003 -0.00007 D13 -0.66194 -0.00037 -0.00006 0.00008 0.00002 -0.66192 D14 1.44494 -0.00028 0.00000 0.00010 0.00009 1.44504 D15 -2.83352 -0.00025 0.00003 0.00014 0.00017 -2.83335 D16 3.04762 0.00007 -0.00003 0.00017 0.00013 3.04776 D17 -1.12868 0.00016 0.00003 0.00018 0.00021 -1.12847 D18 0.87604 0.00019 0.00006 0.00023 0.00029 0.87633 D19 1.19308 -0.00025 0.00003 0.00008 0.00011 1.19319 D20 -2.98322 -0.00016 0.00009 0.00009 0.00018 -2.98304 D21 -0.97850 -0.00013 0.00013 0.00014 0.00026 -0.97824 D22 1.28874 -0.00027 0.00047 0.00026 0.00074 1.28948 D23 -2.88756 -0.00018 0.00053 0.00028 0.00081 -2.88675 D24 -0.88284 -0.00015 0.00057 0.00032 0.00089 -0.88195 D25 0.98874 0.00052 -0.00088 -0.00043 -0.00132 0.98742 D26 3.02293 0.00040 -0.00092 -0.00031 -0.00123 3.02169 D27 3.11692 0.00021 -0.00097 -0.00033 -0.00130 3.11561 D28 -1.13208 0.00009 -0.00100 -0.00021 -0.00122 -1.13330 D29 -1.11548 0.00015 -0.00091 -0.00042 -0.00133 -1.11681 D30 0.91871 0.00002 -0.00094 -0.00030 -0.00125 0.91746 D31 3.02728 0.00002 0.00003 0.00027 0.00030 3.02758 D32 0.08939 -0.00001 -0.00021 0.00037 0.00016 0.08954 D33 -0.69717 -0.00068 -0.00009 0.00005 -0.00004 -0.69721 D34 2.64812 -0.00070 -0.00033 0.00015 -0.00018 2.64793 D35 1.12470 -0.00010 0.00005 0.00004 0.00009 1.12479 D36 -1.81320 -0.00012 -0.00019 0.00014 -0.00005 -1.81325 D37 1.53642 0.00071 -0.00009 -0.00002 -0.00012 1.53631 D38 -1.40148 0.00068 -0.00033 0.00008 -0.00026 -1.40173 D39 -1.44646 0.00038 -0.00005 -0.00013 -0.00018 -1.44664 D40 2.83209 0.00067 -0.00016 -0.00014 -0.00030 2.83179 D41 0.66027 0.00083 -0.00001 -0.00003 -0.00005 0.66022 D42 1.13082 -0.00017 -0.00021 -0.00031 -0.00051 1.13030 D43 -0.87382 0.00013 -0.00032 -0.00032 -0.00063 -0.87445 D44 -3.04564 0.00029 -0.00017 -0.00020 -0.00038 -3.04602 D45 2.98462 0.00039 -0.00005 -0.00004 -0.00009 2.98453 D46 0.97998 0.00069 -0.00016 -0.00005 -0.00021 0.97977 D47 -1.19184 0.00084 -0.00001 0.00006 0.00005 -1.19179 D48 2.88710 0.00008 0.00038 0.00015 0.00053 2.88763 D49 0.88247 0.00038 0.00027 0.00014 0.00041 0.88288 D50 -1.28936 0.00053 0.00041 0.00025 0.00067 -1.28869 D51 -0.98388 -0.00018 -0.00085 -0.00041 -0.00126 -0.98513 D52 -3.01816 0.00019 -0.00083 -0.00031 -0.00114 -3.01930 D53 -3.11220 0.00001 -0.00073 -0.00048 -0.00121 -3.11340 D54 1.13670 0.00038 -0.00071 -0.00038 -0.00109 1.13562 D55 1.12002 0.00036 -0.00081 -0.00044 -0.00126 1.11876 D56 -0.91427 0.00073 -0.00079 -0.00035 -0.00114 -0.91541 D57 -1.68165 -0.00025 0.00063 0.00009 0.00072 -1.68093 D58 2.57160 -0.00027 0.00059 0.00006 0.00065 2.57225 D59 0.49540 -0.00064 0.00056 0.00008 0.00064 0.49604 D60 0.00076 -0.00028 0.00008 -0.00002 0.00005 0.00082 D61 -2.09333 -0.00009 0.00000 -0.00004 -0.00004 -2.09337 D62 2.15026 -0.00014 0.00001 -0.00008 -0.00008 2.15018 D63 2.09491 -0.00017 0.00008 0.00008 0.00016 2.09507 D64 0.00081 0.00002 0.00000 0.00007 0.00006 0.00087 D65 -2.03879 -0.00003 0.00001 0.00002 0.00003 -2.03876 D66 -2.14885 -0.00046 0.00014 0.00003 0.00017 -2.14868 D67 2.04024 -0.00028 0.00005 0.00002 0.00008 2.04031 D68 0.00064 -0.00033 0.00007 -0.00003 0.00004 0.00068 D69 1.24112 -0.00027 -0.00185 -0.00016 -0.00201 1.23911 D70 -0.00249 -0.00020 0.00094 0.00045 0.00139 -0.00110 D71 1.88940 0.00290 0.00082 0.00055 0.00136 1.89076 D72 -2.05542 -0.00009 0.00097 0.00031 0.00128 -2.05414 D73 -1.89136 -0.00309 0.00110 0.00038 0.00149 -1.88987 D74 0.00053 0.00001 0.00098 0.00048 0.00146 0.00199 D75 2.33889 -0.00298 0.00114 0.00024 0.00138 2.34027 D76 2.05100 -0.00002 0.00065 0.00044 0.00109 2.05208 D77 -2.34030 0.00307 0.00052 0.00054 0.00105 -2.33924 D78 -0.00193 0.00009 0.00068 0.00029 0.00097 -0.00096 D79 1.85120 0.00017 -0.00035 -0.00056 -0.00090 1.85029 D80 -2.60367 0.00310 -0.00048 -0.00047 -0.00096 -2.60463 D81 -0.17105 -0.00010 -0.00018 -0.00052 -0.00070 -0.17175 D82 -1.84948 -0.00012 -0.00097 -0.00004 -0.00101 -1.85049 D83 0.17416 0.00004 -0.00090 0.00005 -0.00085 0.17331 D84 2.60415 -0.00319 -0.00078 -0.00013 -0.00090 2.60325 D85 -0.27940 -0.00004 0.00078 -0.00035 0.00042 -0.27897 D86 1.81190 0.00070 0.00084 -0.00042 0.00042 1.81232 D87 -2.35376 0.00024 0.00081 -0.00047 0.00034 -2.35342 D88 0.27819 0.00007 -0.00038 0.00056 0.00018 0.27837 D89 -1.81324 -0.00057 -0.00049 0.00068 0.00019 -1.81305 D90 2.35260 -0.00032 -0.00027 0.00053 0.00026 2.35286 D91 -1.60652 -0.00038 0.00124 0.00017 0.00141 -1.60511 D92 0.45227 -0.00031 0.00137 0.00006 0.00142 0.45370 D93 2.56436 -0.00019 0.00114 0.00029 0.00142 2.56578 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004657 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.762657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103652 0.695883 -0.643773 2 6 0 1.096659 1.352259 0.105917 3 6 0 1.103666 -1.352339 0.098832 4 6 0 2.106578 -0.686914 -0.647818 5 1 0 2.723869 1.254618 -1.341777 6 1 0 1.020198 2.436054 0.030301 7 1 0 1.030668 -2.435791 0.015768 8 1 0 2.729135 -1.238870 -1.349154 9 6 0 0.723662 -0.783704 1.455481 10 1 0 1.449406 -1.148892 2.194957 11 1 0 -0.246753 -1.190734 1.761372 12 6 0 0.720249 0.774242 1.459798 13 1 0 1.444983 1.138601 2.200604 14 1 0 -0.251753 1.175196 1.768599 15 6 0 -0.697288 -0.713316 -0.993849 16 1 0 -0.492631 -1.303068 -1.877127 17 6 0 -0.697208 0.717803 -0.989224 18 1 0 -0.494062 1.312141 -1.869846 19 8 0 -1.834740 1.142889 -0.303985 20 8 0 -1.833701 -1.143279 -0.310587 21 6 0 -2.409211 -0.002129 0.310633 22 1 0 -2.188487 -0.005239 1.387346 23 1 0 -3.493394 -0.002168 0.148089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416651 0.000000 3 C 2.397216 2.704616 0.000000 4 C 1.382806 2.397139 1.416371 0.000000 5 H 1.088146 2.180175 3.390668 2.152248 0.000000 6 H 2.157879 1.089117 3.789931 3.375351 2.486138 7 H 3.375451 3.789697 1.089081 2.157892 4.281235 8 H 2.152222 3.390598 2.179837 1.088167 2.493504 9 C 2.915547 2.553974 1.519291 2.519065 3.997528 10 H 3.448133 3.277846 2.134167 2.954093 4.462018 11 H 3.855963 3.318448 2.147973 3.405319 4.943063 12 C 2.518920 1.519468 2.553740 2.915293 3.477654 13 H 2.953020 2.134172 3.276999 3.447277 3.767953 14 H 3.405469 2.148041 3.318693 3.855937 4.305238 15 C 3.154942 2.948615 2.201304 2.825261 3.962087 16 H 3.501093 3.675468 2.540670 2.940533 4.144180 17 C 2.822169 2.195411 2.951695 3.154522 3.480838 18 H 2.937881 2.536857 3.678027 3.500414 3.261478 19 O 3.978216 2.967314 3.875907 4.358943 4.676580 20 O 4.358472 3.871459 2.973122 3.980929 5.252114 21 C 4.665196 3.763961 3.769382 4.666895 5.537001 22 H 4.799945 3.778498 3.783282 4.801474 5.759044 23 H 5.695722 4.785900 4.791487 5.697546 6.515640 6 7 8 9 10 6 H 0.000000 7 H 4.871877 0.000000 8 H 4.281171 2.486046 0.000000 9 C 3.533540 2.212785 3.477798 0.000000 10 H 4.209725 2.565213 3.769155 1.098586 0.000000 11 H 4.213711 2.495818 4.305067 1.095878 1.751200 12 C 2.212476 3.533539 3.997307 1.557956 2.184164 13 H 2.563989 4.209684 4.461188 2.184208 2.287504 14 H 2.495857 4.213817 4.943056 2.210604 2.911548 15 C 3.730573 2.640469 3.484656 2.832538 3.868657 16 H 4.461834 2.680774 3.265372 3.585441 4.514106 17 C 2.634635 3.733727 3.962064 3.201559 4.269838 18 H 2.677073 4.464004 4.143402 4.114999 5.133846 19 O 3.151934 4.595623 5.253009 3.654162 4.720444 20 O 4.590487 3.159383 4.680517 3.128641 4.129961 21 C 4.217128 4.224030 5.539588 3.425848 4.444623 22 H 4.254073 4.260489 5.761361 3.015172 3.898005 23 H 5.131404 5.138790 6.518515 4.483708 5.471373 11 12 13 14 15 11 H 0.000000 12 C 2.210695 0.000000 13 H 2.912163 1.098540 0.000000 14 H 2.365947 1.095860 1.751251 0.000000 15 C 2.832341 3.200411 4.268893 3.375811 0.000000 16 H 3.648528 4.113559 5.132639 4.414877 1.081606 17 C 3.378047 2.830209 3.865366 2.830765 1.431127 18 H 4.417158 3.584748 4.512047 3.649075 2.216111 19 O 3.497599 3.126468 4.126689 2.608160 2.283682 20 O 2.610301 3.651549 4.718350 3.492979 1.393969 21 C 2.862456 3.422989 4.441629 2.857689 2.266747 22 H 2.305564 3.012239 3.895107 2.299939 2.897436 23 H 3.815239 4.480868 5.468248 3.810574 3.102896 16 17 18 19 20 16 H 0.000000 17 C 2.216787 0.000000 18 H 2.615220 1.081666 0.000000 19 O 3.202926 1.394355 2.068328 0.000000 20 O 2.068345 2.283811 3.202345 2.286178 0.000000 21 C 3.186224 2.266911 3.185843 1.420859 1.421039 22 H 3.900907 2.897376 3.900751 2.074593 2.074604 23 H 3.846872 3.103304 3.846487 2.065590 2.065696 21 22 23 21 C 0.000000 22 H 1.099108 0.000000 23 H 1.096299 1.799597 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090230 0.695888 -0.741619 2 6 0 1.123274 1.352295 0.059022 3 6 0 1.129967 -1.352303 0.051763 4 6 0 2.092974 -0.686909 -0.745718 5 1 0 2.673566 1.254587 -1.470753 6 1 0 1.042986 2.436083 -0.012617 7 1 0 1.052801 -2.435762 -0.027349 8 1 0 2.678501 -1.238901 -1.478227 9 6 0 0.820505 -0.783584 1.426186 10 1 0 1.583471 -1.148708 2.127228 11 1 0 -0.132812 -1.190612 1.781802 12 6 0 0.817284 0.774362 1.430571 13 1 0 1.579293 1.138785 2.132944 14 1 0 -0.137486 1.175319 1.789121 15 6 0 -0.725018 -0.713388 -0.946513 16 1 0 -0.566227 -1.303196 -1.839141 17 6 0 -0.724732 0.717731 -0.941993 18 1 0 -0.567339 1.312014 -1.831969 19 8 0 -1.825374 1.142842 -0.198963 20 8 0 -1.824627 -1.143327 -0.205457 21 6 0 -2.367319 -0.002146 0.444574 22 1 0 -2.091295 -0.005179 1.508454 23 1 0 -3.458448 -0.002217 0.338227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111028 1.0247007 0.9630365 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0580948105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001017 0.000038 0.000160 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492937168 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0096 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 0.000001114 0.000055321 0.000062900 2 6 -0.016124315 -0.005727822 -0.009947853 3 6 -0.016159059 0.005752415 -0.009890314 4 6 -0.000009790 -0.000056915 0.000053747 5 1 -0.000012936 -0.000012134 -0.000021498 6 1 0.000019720 0.000004305 0.000028874 7 1 0.000028257 -0.000006811 0.000041782 8 1 -0.000014347 0.000014561 -0.000024091 9 6 -0.000013996 0.000002581 0.000004847 10 1 -0.000002316 -0.000001778 0.000004425 11 1 -0.000020284 0.000021375 -0.000014809 12 6 -0.000028064 -0.000013196 0.000001094 13 1 0.000000712 0.000000339 0.000001868 14 1 -0.000000143 -0.000000947 -0.000000812 15 6 0.016187564 -0.005729495 0.009826129 16 1 -0.000002253 0.000005059 0.000002240 17 6 0.016194978 0.005716919 0.009880629 18 1 -0.000019981 0.000003930 -0.000003762 19 8 -0.000010151 0.000004104 -0.000011390 20 8 -0.000024295 -0.000004199 -0.000000346 21 6 -0.000001771 -0.000008354 0.000007051 22 1 0.000009553 -0.000013896 0.000004094 23 1 0.000001804 -0.000005362 -0.000004807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016194978 RMS 0.004766751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013088477 RMS 0.001687653 Search for a local minimum. Step number 14 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 4 5 6 7 8 9 10 11 12 13 14 DE= -3.78D-07 DEPred=-1.76D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 9.25D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00278 0.00868 0.01260 0.01429 Eigenvalues --- 0.02164 0.02284 0.02553 0.02716 0.02769 Eigenvalues --- 0.03072 0.03544 0.03967 0.04271 0.04666 Eigenvalues --- 0.04837 0.05114 0.05509 0.05739 0.06292 Eigenvalues --- 0.07096 0.07304 0.07573 0.07794 0.08053 Eigenvalues --- 0.08103 0.08444 0.08756 0.10009 0.10159 Eigenvalues --- 0.10430 0.12145 0.12533 0.14755 0.15675 Eigenvalues --- 0.16122 0.17658 0.18768 0.24077 0.27239 Eigenvalues --- 0.27627 0.29588 0.30994 0.31700 0.31949 Eigenvalues --- 0.32498 0.32527 0.32653 0.33317 0.34095 Eigenvalues --- 0.34750 0.34764 0.34926 0.35348 0.35383 Eigenvalues --- 0.36398 0.40069 0.41713 0.43249 0.44280 Eigenvalues --- 0.494651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.59771544D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27645 -1.32413 -0.46551 0.62664 -0.11344 Iteration 1 RMS(Cart)= 0.00067257 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67708 -0.00053 -0.00012 -0.00002 -0.00014 2.67694 R2 2.61312 -0.00108 0.00012 -0.00005 0.00007 2.61319 R3 2.05630 0.00000 0.00001 -0.00001 0.00000 2.05630 R4 2.05813 0.00000 0.00002 0.00000 0.00001 2.05814 R5 2.87138 -0.00005 0.00002 0.00004 0.00005 2.87143 R6 4.14873 -0.01309 0.00000 0.00000 0.00000 4.14873 R7 4.79396 -0.00560 -0.00007 0.00020 0.00013 4.79409 R8 2.67655 -0.00057 -0.00012 -0.00003 -0.00014 2.67641 R9 2.05806 0.00000 0.00003 -0.00001 0.00002 2.05808 R10 2.87104 -0.00038 0.00005 0.00003 0.00008 2.87112 R11 4.15986 -0.01240 0.00000 0.00000 0.00000 4.15986 R12 4.80117 -0.00558 -0.00007 0.00009 0.00003 4.80120 R13 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R14 2.07603 0.00000 -0.00001 0.00001 0.00000 2.07603 R15 2.07091 -0.00137 -0.00004 0.00003 -0.00001 2.07090 R16 2.94411 -0.00068 0.00004 -0.00011 -0.00007 2.94404 R17 4.35688 -0.00225 -0.00412 -0.00093 -0.00505 4.35183 R18 2.07594 0.00000 0.00001 0.00000 0.00001 2.07595 R19 2.07088 0.00000 -0.00002 0.00001 -0.00001 2.07086 R20 2.04394 0.00228 -0.00002 -0.00001 -0.00003 2.04391 R21 2.70444 0.00171 -0.00011 0.00006 -0.00005 2.70439 R22 2.63422 0.00080 0.00002 0.00000 0.00002 2.63424 R23 2.04405 0.00225 -0.00002 0.00002 0.00000 2.04405 R24 2.63495 0.00025 0.00009 -0.00001 0.00008 2.63503 R25 2.68503 0.00007 -0.00006 0.00009 0.00003 2.68507 R26 2.68537 0.00100 -0.00007 0.00001 -0.00006 2.68531 R27 2.07701 -0.00132 0.00005 -0.00003 0.00002 2.07703 R28 2.07171 0.00000 0.00002 -0.00002 0.00000 2.07171 A1 2.05599 -0.00028 0.00007 -0.00002 0.00005 2.05604 A2 2.10216 0.00012 -0.00013 0.00011 -0.00002 2.10213 A3 2.10643 0.00014 -0.00004 -0.00008 -0.00012 2.10631 A4 2.06488 -0.00022 -0.00010 0.00004 -0.00006 2.06483 A5 2.06163 0.00025 0.00008 0.00002 0.00010 2.06173 A6 1.75477 -0.00026 0.00027 -0.00002 0.00025 1.75502 A7 1.59704 -0.00098 0.00070 0.00000 0.00070 1.59774 A8 2.00757 -0.00024 -0.00009 -0.00008 -0.00017 2.00740 A9 1.76765 0.00007 0.00043 0.00004 0.00048 1.76812 A10 1.48835 -0.00031 0.00008 0.00006 0.00014 1.48849 A11 1.70330 0.00058 -0.00053 0.00001 -0.00052 1.70278 A12 2.13247 0.00155 -0.00064 -0.00001 -0.00065 2.13181 A13 2.06535 -0.00015 -0.00002 0.00002 0.00000 2.06535 A14 2.06234 0.00045 0.00006 0.00004 0.00010 2.06245 A15 1.75306 -0.00042 -0.00008 -0.00005 -0.00013 1.75293 A16 1.59659 -0.00093 -0.00042 -0.00006 -0.00048 1.59611 A17 2.00830 -0.00058 -0.00025 -0.00006 -0.00031 2.00799 A18 1.76817 0.00036 0.00053 0.00008 0.00061 1.76879 A19 1.48857 -0.00018 0.00083 0.00012 0.00095 1.48951 A20 1.70113 0.00058 -0.00008 -0.00003 -0.00012 1.70101 A21 2.12948 0.00150 0.00000 -0.00004 -0.00004 2.12943 A22 2.05643 -0.00031 -0.00002 0.00003 0.00001 2.05644 A23 2.10636 0.00012 -0.00006 -0.00010 -0.00016 2.10620 A24 2.10199 0.00019 -0.00006 0.00008 0.00002 2.10201 A25 1.88747 0.00002 0.00002 0.00002 0.00004 1.88751 A26 1.90892 0.00051 -0.00013 0.00006 -0.00007 1.90885 A27 1.95767 -0.00052 0.00007 0.00000 0.00007 1.95774 A28 1.84796 -0.00049 0.00005 -0.00001 0.00003 1.84800 A29 1.90922 0.00061 0.00006 -0.00002 0.00004 1.90925 A30 1.94841 -0.00012 -0.00006 -0.00005 -0.00011 1.94830 A31 2.10542 -0.00096 0.00132 0.00015 0.00147 2.10688 A32 1.95778 -0.00028 -0.00004 0.00001 -0.00003 1.95775 A33 1.88732 -0.00017 0.00006 -0.00001 0.00004 1.88736 A34 1.90882 0.00034 -0.00005 0.00003 -0.00002 1.90880 A35 1.90932 0.00030 0.00001 0.00000 0.00001 1.90933 A36 1.94830 -0.00013 0.00000 -0.00004 -0.00004 1.94826 A37 1.84812 -0.00005 0.00003 0.00000 0.00003 1.84815 A38 1.86360 0.00041 -0.00005 0.00000 -0.00005 1.86356 A39 1.91147 0.00023 -0.00009 -0.00005 -0.00013 1.91134 A40 2.15063 -0.00145 0.00005 -0.00006 -0.00001 2.15061 A41 1.96747 -0.00047 0.00006 -0.00004 0.00002 1.96749 A42 1.88274 -0.00060 0.00002 0.00007 0.00010 1.88283 A43 1.86570 0.00027 0.00011 -0.00003 0.00008 1.86578 A44 1.91065 -0.00014 0.00021 0.00002 0.00022 1.91088 A45 2.14938 -0.00170 0.00003 0.00000 0.00003 2.14941 A46 1.88221 -0.00018 -0.00005 -0.00006 -0.00011 1.88210 A47 1.96687 -0.00058 -0.00019 -0.00001 -0.00020 1.96667 A48 1.87208 0.00074 0.00006 0.00000 0.00006 1.87214 A49 1.87208 0.00051 -0.00002 -0.00006 -0.00009 1.87199 A50 1.86951 -0.00049 -0.00003 0.00001 -0.00001 1.86950 A51 1.92286 0.00049 -0.00002 0.00007 0.00005 1.92292 A52 1.91318 -0.00012 0.00009 -0.00004 0.00006 1.91324 A53 1.92266 0.00062 0.00008 -0.00008 0.00000 1.92266 A54 1.91311 0.00005 0.00001 -0.00009 -0.00008 1.91303 A55 1.92181 -0.00055 -0.00013 0.00012 -0.00001 1.92180 A56 1.90658 -0.00190 0.00046 0.00018 0.00064 1.90722 D1 -3.02927 0.00018 -0.00041 -0.00010 -0.00051 -3.02977 D2 0.69917 0.00063 -0.00019 -0.00004 -0.00023 0.69894 D3 -1.12620 0.00001 0.00024 -0.00004 0.00020 -1.12599 D4 -1.53799 -0.00070 0.00005 -0.00003 0.00003 -1.53796 D5 -0.09231 0.00009 -0.00100 -0.00005 -0.00105 -0.09336 D6 -2.64706 0.00054 -0.00078 0.00001 -0.00077 -2.64783 D7 1.81076 -0.00008 -0.00034 0.00001 -0.00034 1.81042 D8 1.39896 -0.00078 -0.00053 0.00002 -0.00051 1.39845 D9 -0.00114 -0.00019 0.00009 0.00000 0.00009 -0.00105 D10 2.93636 -0.00016 -0.00066 0.00008 -0.00058 2.93579 D11 -2.93757 -0.00010 0.00069 -0.00007 0.00062 -2.93695 D12 -0.00007 -0.00006 -0.00006 0.00001 -0.00005 -0.00012 D13 -0.66192 -0.00037 0.00010 -0.00002 0.00008 -0.66184 D14 1.44504 -0.00028 0.00013 -0.00003 0.00011 1.44514 D15 -2.83335 -0.00025 0.00017 -0.00001 0.00016 -2.83319 D16 3.04776 0.00007 0.00032 -0.00001 0.00031 3.04807 D17 -1.12847 0.00016 0.00035 -0.00001 0.00034 -1.12813 D18 0.87633 0.00019 0.00038 0.00001 0.00039 0.87672 D19 1.19319 -0.00025 0.00013 -0.00004 0.00009 1.19328 D20 -2.98304 -0.00016 0.00016 -0.00004 0.00012 -2.98292 D21 -0.97824 -0.00013 0.00020 -0.00002 0.00017 -0.97807 D22 1.28948 -0.00027 0.00066 -0.00002 0.00064 1.29011 D23 -2.88675 -0.00018 0.00069 -0.00003 0.00066 -2.88609 D24 -0.88195 -0.00015 0.00073 -0.00001 0.00072 -0.88124 D25 0.98742 0.00053 -0.00109 0.00001 -0.00108 0.98635 D26 3.02169 0.00039 -0.00098 -0.00006 -0.00104 3.02065 D27 3.11561 0.00022 -0.00095 0.00006 -0.00089 3.11473 D28 -1.13330 0.00009 -0.00084 -0.00001 -0.00085 -1.13416 D29 -1.11681 0.00016 -0.00109 0.00000 -0.00110 -1.11791 D30 0.91746 0.00002 -0.00098 -0.00008 -0.00106 0.91640 D31 3.02758 0.00001 0.00060 0.00011 0.00070 3.02828 D32 0.08954 -0.00001 0.00134 0.00005 0.00139 0.09093 D33 -0.69721 -0.00068 0.00014 0.00009 0.00023 -0.69698 D34 2.64793 -0.00070 0.00089 0.00003 0.00092 2.64885 D35 1.12479 -0.00010 0.00002 0.00003 0.00005 1.12483 D36 -1.81325 -0.00012 0.00076 -0.00003 0.00074 -1.81251 D37 1.53631 0.00071 -0.00012 0.00001 -0.00012 1.53619 D38 -1.40173 0.00069 0.00063 -0.00005 0.00057 -1.40116 D39 -1.44664 0.00038 -0.00035 -0.00013 -0.00048 -1.44712 D40 2.83179 0.00068 -0.00035 -0.00015 -0.00050 2.83129 D41 0.66022 0.00083 -0.00022 -0.00014 -0.00036 0.65986 D42 1.13030 -0.00016 -0.00072 -0.00012 -0.00084 1.12946 D43 -0.87445 0.00014 -0.00071 -0.00015 -0.00086 -0.87531 D44 -3.04602 0.00029 -0.00059 -0.00014 -0.00072 -3.04674 D45 2.98453 0.00039 -0.00023 -0.00006 -0.00029 2.98424 D46 0.97977 0.00069 -0.00022 -0.00009 -0.00031 0.97946 D47 -1.19179 0.00084 -0.00010 -0.00008 -0.00017 -1.19197 D48 2.88763 0.00008 0.00020 -0.00004 0.00016 2.88779 D49 0.88288 0.00038 0.00021 -0.00007 0.00014 0.88302 D50 -1.28869 0.00053 0.00033 -0.00005 0.00028 -1.28841 D51 -0.98513 -0.00017 -0.00091 -0.00002 -0.00093 -0.98606 D52 -3.01930 0.00020 -0.00086 -0.00008 -0.00095 -3.02025 D53 -3.11340 0.00001 -0.00105 -0.00005 -0.00110 -3.11450 D54 1.13562 0.00038 -0.00100 -0.00011 -0.00111 1.13450 D55 1.11876 0.00036 -0.00089 0.00000 -0.00089 1.11787 D56 -0.91541 0.00073 -0.00084 -0.00007 -0.00091 -0.91632 D57 -1.68093 -0.00025 0.00001 0.00006 0.00006 -1.68087 D58 2.57225 -0.00027 0.00003 0.00001 0.00004 2.57229 D59 0.49604 -0.00064 -0.00004 0.00007 0.00003 0.49606 D60 0.00082 -0.00027 0.00010 0.00010 0.00020 0.00102 D61 -2.09337 -0.00008 0.00005 0.00010 0.00015 -2.09322 D62 2.15018 -0.00013 0.00000 0.00012 0.00013 2.15031 D63 2.09507 -0.00017 0.00021 0.00011 0.00032 2.09538 D64 0.00087 0.00002 0.00016 0.00011 0.00027 0.00114 D65 -2.03876 -0.00003 0.00011 0.00013 0.00024 -2.03851 D66 -2.14868 -0.00046 0.00027 0.00005 0.00032 -2.14836 D67 2.04031 -0.00028 0.00021 0.00006 0.00027 2.04058 D68 0.00068 -0.00033 0.00017 0.00008 0.00025 0.00093 D69 1.23911 -0.00027 -0.00096 -0.00010 -0.00105 1.23806 D70 -0.00110 -0.00021 0.00107 0.00002 0.00109 0.00000 D71 1.89076 0.00289 0.00113 0.00014 0.00127 1.89203 D72 -2.05414 -0.00010 0.00080 0.00004 0.00084 -2.05330 D73 -1.88987 -0.00309 0.00113 -0.00003 0.00110 -1.88877 D74 0.00199 0.00001 0.00118 0.00009 0.00127 0.00326 D75 2.34027 -0.00298 0.00085 -0.00001 0.00085 2.34112 D76 2.05208 -0.00003 0.00096 0.00000 0.00096 2.05304 D77 -2.33924 0.00307 0.00101 0.00012 0.00113 -2.33811 D78 -0.00096 0.00008 0.00069 0.00003 0.00071 -0.00025 D79 1.85029 0.00018 -0.00068 -0.00006 -0.00074 1.84955 D80 -2.60463 0.00310 -0.00074 -0.00003 -0.00077 -2.60540 D81 -0.17175 -0.00010 -0.00059 -0.00008 -0.00067 -0.17242 D82 -1.85049 -0.00011 -0.00071 0.00009 -0.00062 -1.85112 D83 0.17331 0.00004 -0.00050 0.00003 -0.00047 0.17284 D84 2.60325 -0.00319 -0.00069 -0.00005 -0.00073 2.60251 D85 -0.27897 -0.00004 0.00014 -0.00009 0.00005 -0.27892 D86 1.81232 0.00069 0.00021 -0.00014 0.00006 1.81238 D87 -2.35342 0.00024 0.00009 0.00003 0.00012 -2.35330 D88 0.27837 0.00007 0.00028 0.00009 0.00038 0.27875 D89 -1.81305 -0.00058 0.00028 0.00005 0.00032 -1.81273 D90 2.35286 -0.00033 0.00038 0.00001 0.00039 2.35325 D91 -1.60511 -0.00038 0.00094 0.00006 0.00099 -1.60411 D92 0.45370 -0.00031 0.00094 0.00006 0.00101 0.45470 D93 2.56578 -0.00019 0.00092 -0.00002 0.00090 2.56667 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-7.940071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103948 0.695587 -0.643862 2 6 0 1.097203 1.352381 0.105654 3 6 0 1.103444 -1.352267 0.098986 4 6 0 2.106527 -0.687249 -0.647652 5 1 0 2.723980 1.253923 -1.342352 6 1 0 1.021413 2.436236 0.030141 7 1 0 1.030619 -2.435793 0.016620 8 1 0 2.728598 -1.239342 -1.349315 9 6 0 0.723129 -0.783226 1.455425 10 1 0 1.448351 -1.148649 2.195298 11 1 0 -0.247631 -1.189742 1.760881 12 6 0 0.720305 0.774685 1.459569 13 1 0 1.445002 1.138864 2.200505 14 1 0 -0.251634 1.176001 1.768075 15 6 0 -0.697095 -0.712936 -0.994198 16 1 0 -0.491933 -1.302123 -1.877714 17 6 0 -0.697205 0.718155 -0.988734 18 1 0 -0.494835 1.313060 -1.869152 19 8 0 -1.834615 1.142557 -0.302789 20 8 0 -1.833663 -1.143579 -0.311601 21 6 0 -2.409025 -0.003053 0.310824 22 1 0 -2.188153 -0.007255 1.387513 23 1 0 -3.493231 -0.002990 0.148438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416576 0.000000 3 C 2.397193 2.704663 0.000000 4 C 1.382843 2.397143 1.416295 0.000000 5 H 1.088149 2.180096 3.390548 2.152209 0.000000 6 H 2.157782 1.089123 3.790016 3.375356 2.486028 7 H 3.375472 3.789805 1.089090 2.157832 4.281154 8 H 2.152162 3.390488 2.179784 1.088169 2.493279 9 C 2.915570 2.553943 1.519333 2.519113 3.997616 10 H 3.448455 3.277967 2.134232 2.954395 4.462572 11 H 3.855798 3.318244 2.147955 3.405229 4.942876 12 C 2.518958 1.519497 2.553802 2.915346 3.477807 13 H 2.953155 2.134233 3.277007 3.447361 3.768402 14 H 3.405438 2.148049 3.318770 3.855951 4.305242 15 C 3.154760 2.948680 2.201303 2.825075 3.961502 16 H 3.500262 3.674982 2.540686 2.939918 4.142714 17 C 2.822394 2.195411 2.951630 3.154744 3.480891 18 H 2.938755 2.536925 3.678590 3.501482 3.262174 19 O 3.978492 2.967560 3.875275 4.358867 4.676952 20 O 4.358636 3.872195 2.973000 3.980737 5.251911 21 C 4.665452 3.764695 3.768645 4.666584 5.537212 22 H 4.800272 3.779595 3.782059 4.800892 5.759495 23 H 5.695977 4.786537 4.790867 5.697302 6.515826 6 7 8 9 10 6 H 0.000000 7 H 4.872056 0.000000 8 H 4.281034 2.486042 0.000000 9 C 3.533460 2.212621 3.478004 0.000000 10 H 4.209700 2.564738 3.769820 1.098587 0.000000 11 H 4.213508 2.495799 4.305080 1.095871 1.751217 12 C 2.212393 3.533492 3.997421 1.557919 2.184161 13 H 2.563802 4.209423 4.461469 2.184187 2.287521 14 H 2.495847 4.213885 4.943055 2.210539 2.911437 15 C 3.730927 2.641020 3.484047 2.832424 3.868549 16 H 4.461553 2.681767 3.264195 3.585449 4.514165 17 C 2.635063 3.734100 3.962063 3.200844 4.269242 18 H 2.677283 4.465092 4.144334 4.114688 5.133784 19 O 3.152990 4.595235 5.252768 3.652672 4.718891 20 O 4.591658 3.159377 4.679770 3.128805 4.129914 21 C 4.218627 4.223261 5.538921 3.424787 4.443307 22 H 4.256104 4.258832 5.760444 3.013687 3.896082 23 H 5.132818 5.138203 6.517897 4.482708 5.470045 11 12 13 14 15 11 H 0.000000 12 C 2.210580 0.000000 13 H 2.912161 1.098544 0.000000 14 H 2.365758 1.095854 1.751271 0.000000 15 C 2.831929 3.200471 4.268942 3.375896 0.000000 16 H 3.648519 4.113407 5.132447 4.414819 1.081589 17 C 3.376769 2.829615 3.864880 2.829868 1.431101 18 H 4.416137 3.584243 4.511698 3.647924 2.216103 19 O 3.495264 3.125517 4.125820 2.606804 2.283605 20 O 2.610136 3.652333 4.719097 3.494041 1.393980 21 C 2.860510 3.423039 4.441665 2.857985 2.266654 22 H 2.302891 3.012599 3.895429 2.301093 2.897204 23 H 3.813433 4.480818 5.468177 3.810668 3.102904 16 17 18 19 20 16 H 0.000000 17 C 2.216742 0.000000 18 H 2.615199 1.081666 0.000000 19 O 3.203068 1.394396 2.068230 0.000000 20 O 2.068354 2.283878 3.202109 2.286153 0.000000 21 C 3.186303 2.267006 3.185682 1.420876 1.421005 22 H 3.900713 2.897533 3.900824 2.074652 2.074581 23 H 3.847184 3.103380 3.846171 2.065645 2.065609 21 22 23 21 C 0.000000 22 H 1.099119 0.000000 23 H 1.096299 1.799598 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090781 0.693858 -0.742538 2 6 0 1.124157 1.352206 0.056776 3 6 0 1.129299 -1.352450 0.054149 4 6 0 2.092779 -0.688983 -0.744230 5 1 0 2.674169 1.250858 -1.472933 6 1 0 1.044877 2.435967 -0.016479 7 1 0 1.052030 -2.436080 -0.022613 8 1 0 2.677735 -1.242416 -1.476111 9 6 0 0.819508 -0.781112 1.427457 10 1 0 1.581772 -1.145616 2.129585 11 1 0 -0.134344 -1.186793 1.783159 12 6 0 0.817331 0.776804 1.429233 13 1 0 1.579328 1.141904 2.131274 14 1 0 -0.137319 1.178960 1.786741 15 6 0 -0.724976 -0.714216 -0.945879 16 1 0 -0.565754 -1.304884 -1.837839 17 6 0 -0.724410 0.716881 -0.942720 18 1 0 -0.567489 1.310310 -1.833349 19 8 0 -1.824865 1.142783 -0.199790 20 8 0 -1.824999 -1.143364 -0.204958 21 6 0 -2.367225 -0.001641 0.444437 22 1 0 -2.091194 -0.004207 1.508327 23 1 0 -3.458355 -0.001448 0.338106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111846 1.0247645 0.9630728 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0694207329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000736 0.000063 0.000141 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492937431 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0096 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 -0.000003573 0.000023964 0.000012813 2 6 -0.016142108 -0.005706731 -0.009858005 3 6 -0.016136608 0.005735932 -0.009824602 4 6 -0.000008088 -0.000022187 0.000018373 5 1 -0.000001106 -0.000006068 -0.000004498 6 1 -0.000001349 0.000000949 0.000007624 7 1 0.000000689 -0.000000539 0.000004623 8 1 -0.000000270 0.000004275 -0.000003492 9 6 -0.000007350 0.000006079 -0.000000787 10 1 -0.000002725 -0.000003231 0.000002874 11 1 -0.000008092 0.000003333 -0.000006734 12 6 0.000000279 -0.000008880 0.000003499 13 1 0.000000462 0.000002126 -0.000001072 14 1 -0.000000122 0.000002444 -0.000001160 15 6 0.016167613 -0.005753476 0.009812998 16 1 -0.000005178 -0.000001414 -0.000002741 17 6 0.016147637 0.005716080 0.009851880 18 1 0.000001981 -0.000000184 -0.000006647 19 8 -0.000006598 0.000006783 -0.000001903 20 8 0.000009973 -0.000001057 -0.000005123 21 6 -0.000015092 -0.000002413 0.000009610 22 1 0.000007650 0.000000552 -0.000003288 23 1 0.000001977 0.000003664 -0.000004242 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167613 RMS 0.004756993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013076070 RMS 0.001686047 Search for a local minimum. Step number 15 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.64D-07 DEPred=-7.94D-08 R= 3.32D+00 Trust test= 3.32D+00 RLast= 8.54D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00286 0.00814 0.01134 0.01379 Eigenvalues --- 0.01991 0.02166 0.02450 0.02563 0.02796 Eigenvalues --- 0.03130 0.03584 0.03973 0.04267 0.04661 Eigenvalues --- 0.04841 0.05048 0.05436 0.05681 0.06291 Eigenvalues --- 0.07001 0.07261 0.07575 0.07822 0.08047 Eigenvalues --- 0.08123 0.08436 0.08675 0.09856 0.10078 Eigenvalues --- 0.10292 0.12151 0.12553 0.14749 0.15677 Eigenvalues --- 0.15783 0.17748 0.18792 0.24063 0.27231 Eigenvalues --- 0.27726 0.29674 0.30958 0.31701 0.31950 Eigenvalues --- 0.32509 0.32528 0.32661 0.33311 0.34097 Eigenvalues --- 0.34748 0.34764 0.34858 0.35348 0.35375 Eigenvalues --- 0.36341 0.40076 0.41429 0.42867 0.44308 Eigenvalues --- 0.483781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.59122641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09753 -0.06503 -0.22217 0.21426 -0.02459 Iteration 1 RMS(Cart)= 0.00009050 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67694 -0.00050 -0.00004 -0.00001 -0.00005 2.67690 R2 2.61319 -0.00109 0.00002 0.00003 0.00005 2.61324 R3 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R4 2.05814 0.00000 0.00000 0.00000 0.00000 2.05815 R5 2.87143 -0.00006 0.00002 0.00000 0.00002 2.87145 R6 4.14873 -0.01308 0.00000 0.00000 0.00000 4.14873 R7 4.79409 -0.00559 0.00006 0.00003 0.00009 4.79419 R8 2.67641 -0.00055 -0.00004 -0.00001 -0.00005 2.67636 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.87112 -0.00039 0.00001 0.00000 0.00001 2.87113 R11 4.15986 -0.01239 0.00000 0.00000 0.00000 4.15986 R12 4.80120 -0.00557 0.00002 0.00003 0.00005 4.80126 R13 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R14 2.07603 0.00000 0.00001 0.00000 0.00001 2.07603 R15 2.07090 -0.00137 0.00000 0.00000 0.00000 2.07090 R16 2.94404 -0.00068 -0.00002 0.00001 -0.00001 2.94403 R17 4.35183 -0.00223 0.00003 -0.00034 -0.00031 4.35153 R18 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R19 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R20 2.04391 0.00229 0.00000 0.00001 0.00001 2.04391 R21 2.70439 0.00172 0.00001 0.00001 0.00003 2.70441 R22 2.63424 0.00078 0.00001 -0.00001 0.00001 2.63425 R23 2.04405 0.00225 0.00001 0.00001 0.00001 2.04406 R24 2.63503 0.00025 0.00001 0.00001 0.00002 2.63505 R25 2.68507 0.00006 0.00000 0.00001 0.00001 2.68507 R26 2.68531 0.00102 0.00001 0.00002 0.00003 2.68533 R27 2.07703 -0.00132 0.00000 -0.00001 -0.00001 2.07702 R28 2.07171 0.00000 0.00000 0.00000 -0.00001 2.07170 A1 2.05604 -0.00028 0.00001 0.00000 0.00000 2.05604 A2 2.10213 0.00011 0.00002 0.00002 0.00004 2.10217 A3 2.10631 0.00014 -0.00006 -0.00001 -0.00007 2.10624 A4 2.06483 -0.00022 0.00002 0.00003 0.00005 2.06487 A5 2.06173 0.00025 0.00001 -0.00003 -0.00001 2.06172 A6 1.75502 -0.00026 -0.00001 -0.00001 -0.00002 1.75500 A7 1.59774 -0.00099 -0.00003 -0.00002 -0.00004 1.59769 A8 2.00740 -0.00024 -0.00005 0.00000 -0.00006 2.00735 A9 1.76812 0.00006 0.00007 -0.00001 0.00006 1.76819 A10 1.48849 -0.00032 0.00011 0.00001 0.00011 1.48860 A11 1.70278 0.00059 -0.00002 0.00002 -0.00001 1.70277 A12 2.13181 0.00156 -0.00003 0.00002 -0.00001 2.13181 A13 2.06535 -0.00015 0.00001 0.00002 0.00003 2.06538 A14 2.06245 0.00044 0.00002 0.00001 0.00003 2.06248 A15 1.75293 -0.00042 0.00001 -0.00001 0.00001 1.75294 A16 1.59611 -0.00093 0.00005 0.00000 0.00006 1.59616 A17 2.00799 -0.00057 -0.00005 0.00000 -0.00005 2.00794 A18 1.76879 0.00035 0.00008 0.00000 0.00008 1.76887 A19 1.48951 -0.00019 0.00006 0.00000 0.00006 1.48958 A20 1.70101 0.00059 -0.00007 -0.00005 -0.00012 1.70089 A21 2.12943 0.00151 -0.00008 -0.00005 -0.00013 2.12930 A22 2.05644 -0.00031 0.00001 0.00002 0.00003 2.05647 A23 2.10620 0.00013 -0.00006 -0.00002 -0.00007 2.10613 A24 2.10201 0.00018 0.00002 0.00000 0.00002 2.10203 A25 1.88751 0.00002 0.00001 0.00000 0.00001 1.88752 A26 1.90885 0.00051 -0.00002 -0.00004 -0.00005 1.90880 A27 1.95774 -0.00052 0.00000 0.00000 0.00001 1.95775 A28 1.84800 -0.00049 -0.00001 0.00000 -0.00001 1.84799 A29 1.90925 0.00061 -0.00001 0.00004 0.00002 1.90928 A30 1.94830 -0.00012 0.00002 0.00000 0.00002 1.94832 A31 2.10688 -0.00096 -0.00010 0.00010 0.00000 2.10688 A32 1.95775 -0.00028 0.00000 0.00002 0.00002 1.95777 A33 1.88736 -0.00017 0.00000 -0.00003 -0.00003 1.88733 A34 1.90880 0.00034 0.00000 -0.00003 -0.00003 1.90877 A35 1.90933 0.00030 -0.00001 0.00004 0.00002 1.90936 A36 1.94826 -0.00013 0.00001 0.00001 0.00002 1.94828 A37 1.84815 -0.00005 0.00000 -0.00001 0.00000 1.84815 A38 1.86356 0.00041 0.00001 0.00001 0.00002 1.86358 A39 1.91134 0.00023 0.00004 -0.00004 0.00001 1.91135 A40 2.15061 -0.00144 0.00001 -0.00001 0.00000 2.15061 A41 1.96749 -0.00047 -0.00004 0.00002 -0.00002 1.96747 A42 1.88283 -0.00061 -0.00002 -0.00001 -0.00003 1.88280 A43 1.86578 0.00027 -0.00001 0.00000 -0.00001 1.86577 A44 1.91088 -0.00015 0.00004 -0.00003 0.00001 1.91089 A45 2.14941 -0.00170 -0.00001 -0.00002 -0.00003 2.14938 A46 1.88210 -0.00017 0.00001 0.00001 0.00001 1.88212 A47 1.96667 -0.00058 -0.00005 0.00002 -0.00003 1.96664 A48 1.87214 0.00074 -0.00002 0.00001 -0.00001 1.87213 A49 1.87199 0.00051 0.00000 0.00002 0.00002 1.87202 A50 1.86950 -0.00049 -0.00001 -0.00001 -0.00002 1.86948 A51 1.92292 0.00049 -0.00001 -0.00003 -0.00004 1.92288 A52 1.91324 -0.00013 -0.00002 0.00000 -0.00002 1.91322 A53 1.92266 0.00062 0.00002 -0.00003 -0.00001 1.92265 A54 1.91303 0.00006 0.00001 0.00002 0.00003 1.91307 A55 1.92180 -0.00055 0.00000 0.00004 0.00004 1.92184 A56 1.90722 -0.00189 -0.00006 -0.00004 -0.00010 1.90713 D1 -3.02977 0.00019 -0.00009 -0.00001 -0.00010 -3.02987 D2 0.69894 0.00063 -0.00003 -0.00001 -0.00004 0.69889 D3 -1.12599 0.00001 0.00000 -0.00001 -0.00002 -1.12601 D4 -1.53796 -0.00070 0.00001 -0.00001 0.00000 -1.53796 D5 -0.09336 0.00011 -0.00029 0.00001 -0.00028 -0.09364 D6 -2.64783 0.00055 -0.00023 0.00001 -0.00022 -2.64805 D7 1.81042 -0.00008 -0.00020 0.00000 -0.00020 1.81023 D8 1.39845 -0.00078 -0.00018 0.00001 -0.00018 1.39828 D9 -0.00105 -0.00018 -0.00001 0.00003 0.00001 -0.00103 D10 2.93579 -0.00015 -0.00019 0.00004 -0.00015 2.93563 D11 -2.93695 -0.00010 0.00018 0.00001 0.00018 -2.93677 D12 -0.00012 -0.00006 -0.00001 0.00002 0.00001 -0.00010 D13 -0.66184 -0.00037 0.00003 -0.00008 -0.00005 -0.66189 D14 1.44514 -0.00028 0.00001 -0.00004 -0.00003 1.44511 D15 -2.83319 -0.00025 0.00001 -0.00008 -0.00007 -2.83326 D16 3.04807 0.00006 0.00006 -0.00009 -0.00003 3.04804 D17 -1.12813 0.00016 0.00005 -0.00005 -0.00001 -1.12814 D18 0.87672 0.00018 0.00005 -0.00009 -0.00004 0.87668 D19 1.19328 -0.00025 0.00001 -0.00009 -0.00008 1.19320 D20 -2.98292 -0.00016 -0.00001 -0.00005 -0.00006 -2.98298 D21 -0.97807 -0.00013 -0.00001 -0.00009 -0.00010 -0.97816 D22 1.29011 -0.00028 -0.00002 -0.00011 -0.00013 1.28998 D23 -2.88609 -0.00018 -0.00004 -0.00007 -0.00011 -2.88620 D24 -0.88124 -0.00016 -0.00004 -0.00011 -0.00015 -0.88138 D25 0.98635 0.00053 0.00006 0.00000 0.00006 0.98641 D26 3.02065 0.00040 0.00008 0.00000 0.00008 3.02073 D27 3.11473 0.00022 0.00010 0.00003 0.00013 3.11486 D28 -1.13416 0.00009 0.00012 0.00002 0.00015 -1.13401 D29 -1.11791 0.00016 0.00006 0.00003 0.00008 -1.11782 D30 0.91640 0.00003 0.00008 0.00002 0.00010 0.91650 D31 3.02828 0.00000 0.00010 -0.00002 0.00008 3.02836 D32 0.09093 -0.00003 0.00029 -0.00004 0.00026 0.09119 D33 -0.69698 -0.00068 0.00006 0.00003 0.00008 -0.69690 D34 2.64885 -0.00071 0.00025 0.00002 0.00026 2.64912 D35 1.12483 -0.00009 -0.00001 -0.00003 -0.00004 1.12479 D36 -1.81251 -0.00012 0.00018 -0.00004 0.00014 -1.81237 D37 1.53619 0.00071 0.00000 -0.00003 -0.00003 1.53616 D38 -1.40116 0.00068 0.00019 -0.00004 0.00015 -1.40100 D39 -1.44712 0.00038 -0.00005 -0.00016 -0.00021 -1.44733 D40 2.83129 0.00068 -0.00003 -0.00014 -0.00018 2.83111 D41 0.65986 0.00083 -0.00006 -0.00011 -0.00017 0.65969 D42 1.12946 -0.00016 -0.00007 -0.00011 -0.00018 1.12928 D43 -0.87531 0.00015 -0.00006 -0.00009 -0.00015 -0.87546 D44 -3.04674 0.00030 -0.00008 -0.00006 -0.00014 -3.04688 D45 2.98424 0.00039 -0.00003 -0.00013 -0.00016 2.98408 D46 0.97946 0.00069 -0.00001 -0.00011 -0.00012 0.97934 D47 -1.19197 0.00084 -0.00004 -0.00008 -0.00012 -1.19209 D48 2.88779 0.00008 -0.00008 -0.00013 -0.00021 2.88758 D49 0.88302 0.00038 -0.00006 -0.00011 -0.00017 0.88284 D50 -1.28841 0.00053 -0.00008 -0.00009 -0.00017 -1.28858 D51 -0.98606 -0.00017 0.00007 0.00002 0.00010 -0.98596 D52 -3.02025 0.00020 0.00007 0.00004 0.00011 -3.02013 D53 -3.11450 0.00001 0.00003 0.00001 0.00003 -3.11446 D54 1.13450 0.00039 0.00002 0.00003 0.00005 1.13455 D55 1.11787 0.00036 0.00008 0.00002 0.00010 1.11797 D56 -0.91632 0.00073 0.00008 0.00004 0.00012 -0.91620 D57 -1.68087 -0.00025 -0.00016 -0.00012 -0.00028 -1.68115 D58 2.57229 -0.00026 -0.00016 -0.00010 -0.00026 2.57202 D59 0.49606 -0.00063 -0.00015 -0.00015 -0.00030 0.49577 D60 0.00102 -0.00027 0.00002 0.00013 0.00014 0.00116 D61 -2.09322 -0.00009 0.00003 0.00012 0.00015 -2.09307 D62 2.15031 -0.00014 0.00003 0.00010 0.00013 2.15044 D63 2.09538 -0.00016 0.00002 0.00015 0.00017 2.09556 D64 0.00114 0.00002 0.00003 0.00015 0.00018 0.00133 D65 -2.03851 -0.00003 0.00004 0.00013 0.00016 -2.03835 D66 -2.14836 -0.00046 0.00001 0.00017 0.00019 -2.14817 D67 2.04058 -0.00027 0.00003 0.00017 0.00020 2.04078 D68 0.00093 -0.00033 0.00003 0.00015 0.00018 0.00111 D69 1.23806 -0.00026 0.00029 0.00019 0.00048 1.23854 D70 0.00000 -0.00021 -0.00007 0.00000 -0.00008 -0.00008 D71 1.89203 0.00289 -0.00005 0.00001 -0.00004 1.89199 D72 -2.05330 -0.00009 -0.00012 0.00002 -0.00010 -2.05339 D73 -1.88877 -0.00310 -0.00010 -0.00004 -0.00014 -1.88891 D74 0.00326 0.00000 -0.00007 -0.00002 -0.00009 0.00317 D75 2.34112 -0.00298 -0.00015 -0.00001 -0.00015 2.34097 D76 2.05304 -0.00003 -0.00003 -0.00004 -0.00007 2.05297 D77 -2.33811 0.00306 0.00000 -0.00003 -0.00003 -2.33814 D78 -0.00025 0.00009 -0.00007 -0.00002 -0.00009 -0.00034 D79 1.84955 0.00017 0.00002 0.00003 0.00005 1.84960 D80 -2.60540 0.00309 0.00003 0.00005 0.00008 -2.60532 D81 -0.17242 -0.00010 -0.00001 0.00004 0.00003 -0.17238 D82 -1.85112 -0.00011 0.00011 -0.00001 0.00010 -1.85101 D83 0.17284 0.00004 0.00012 -0.00002 0.00011 0.17294 D84 2.60251 -0.00319 0.00007 -0.00003 0.00005 2.60257 D85 -0.27892 -0.00004 -0.00013 0.00005 -0.00008 -0.27901 D86 1.81238 0.00069 -0.00011 -0.00001 -0.00012 1.81226 D87 -2.35330 0.00024 -0.00013 0.00003 -0.00010 -2.35340 D88 0.27875 0.00007 0.00009 -0.00006 0.00003 0.27878 D89 -1.81273 -0.00057 0.00009 0.00000 0.00009 -1.81263 D90 2.35325 -0.00033 0.00007 -0.00005 0.00002 2.35327 D91 -1.60411 -0.00039 -0.00016 -0.00003 -0.00019 -1.60430 D92 0.45470 -0.00032 -0.00016 -0.00007 -0.00024 0.45447 D93 2.56667 -0.00019 -0.00013 -0.00004 -0.00017 2.56650 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.025226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 -DE/DX = -0.0005 ! ! R2 R(1,4) 1.3828 -DE/DX = -0.0011 ! ! R3 R(1,5) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5195 -DE/DX = -0.0001 ! ! R6 R(2,17) 2.1954 -DE/DX = -0.0131 ! ! R7 R(2,18) 2.5369 -DE/DX = -0.0056 ! ! R8 R(3,4) 1.4163 -DE/DX = -0.0006 ! ! R9 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5193 -DE/DX = -0.0004 ! ! R11 R(3,15) 2.2013 -DE/DX = -0.0124 ! ! R12 R(3,16) 2.5407 -DE/DX = -0.0056 ! ! R13 R(4,8) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0959 -DE/DX = -0.0014 ! ! R16 R(9,12) 1.5579 -DE/DX = -0.0007 ! ! R17 R(11,22) 2.3029 -DE/DX = -0.0022 ! ! R18 R(12,13) 1.0985 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0959 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0816 -DE/DX = 0.0023 ! ! R21 R(15,17) 1.4311 -DE/DX = 0.0017 ! ! R22 R(15,20) 1.394 -DE/DX = 0.0008 ! ! R23 R(17,18) 1.0817 -DE/DX = 0.0023 ! ! R24 R(17,19) 1.3944 -DE/DX = 0.0002 ! ! R25 R(19,21) 1.4209 -DE/DX = 0.0001 ! ! R26 R(20,21) 1.421 -DE/DX = 0.001 ! ! R27 R(21,22) 1.0991 -DE/DX = -0.0013 ! ! R28 R(21,23) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.8023 -DE/DX = -0.0003 ! ! A2 A(2,1,5) 120.4434 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 120.6826 -DE/DX = 0.0001 ! ! A4 A(1,2,6) 118.3058 -DE/DX = -0.0002 ! ! A5 A(1,2,12) 118.1287 -DE/DX = 0.0003 ! ! A6 A(1,2,17) 100.5552 -DE/DX = -0.0003 ! ! A7 A(1,2,18) 91.5435 -DE/DX = -0.001 ! ! A8 A(6,2,12) 115.0158 -DE/DX = -0.0002 ! ! A9 A(6,2,17) 101.3061 -DE/DX = 0.0001 ! ! A10 A(6,2,18) 85.284 -DE/DX = -0.0003 ! ! A11 A(12,2,17) 97.5621 -DE/DX = 0.0006 ! ! A12 A(12,2,18) 122.144 -DE/DX = 0.0016 ! ! A13 A(4,3,7) 118.3357 -DE/DX = -0.0001 ! ! A14 A(4,3,9) 118.1694 -DE/DX = 0.0004 ! ! A15 A(4,3,15) 100.4356 -DE/DX = -0.0004 ! ! A16 A(4,3,16) 91.4502 -DE/DX = -0.0009 ! ! A17 A(7,3,9) 115.0496 -DE/DX = -0.0006 ! ! A18 A(7,3,15) 101.3439 -DE/DX = 0.0003 ! ! A19 A(7,3,16) 85.3429 -DE/DX = -0.0002 ! ! A20 A(9,3,15) 97.4605 -DE/DX = 0.0006 ! ! A21 A(9,3,16) 122.0075 -DE/DX = 0.0015 ! ! A22 A(1,4,3) 117.8254 -DE/DX = -0.0003 ! ! A23 A(1,4,8) 120.6765 -DE/DX = 0.0001 ! ! A24 A(3,4,8) 120.4364 -DE/DX = 0.0002 ! ! A25 A(3,9,10) 108.1464 -DE/DX = 0.0 ! ! A26 A(3,9,11) 109.3692 -DE/DX = 0.0005 ! ! A27 A(3,9,12) 112.1703 -DE/DX = -0.0005 ! ! A28 A(10,9,11) 105.8824 -DE/DX = -0.0005 ! ! A29 A(10,9,12) 109.3922 -DE/DX = 0.0006 ! ! A30 A(11,9,12) 111.6295 -DE/DX = -0.0001 ! ! A31 A(9,11,22) 120.7156 -DE/DX = -0.001 ! ! A32 A(2,12,9) 112.1707 -DE/DX = -0.0003 ! ! A33 A(2,12,13) 108.1379 -DE/DX = -0.0002 ! ! A34 A(2,12,14) 109.3663 -DE/DX = 0.0003 ! ! A35 A(9,12,13) 109.3968 -DE/DX = 0.0003 ! ! A36 A(9,12,14) 111.6273 -DE/DX = -0.0001 ! ! A37 A(13,12,14) 105.8913 -DE/DX = 0.0 ! ! A38 A(3,15,17) 106.774 -DE/DX = 0.0004 ! ! A39 A(3,15,20) 109.5118 -DE/DX = 0.0002 ! ! A40 A(16,15,17) 123.2211 -DE/DX = -0.0014 ! ! A41 A(16,15,20) 112.7289 -DE/DX = -0.0005 ! ! A42 A(17,15,20) 107.8783 -DE/DX = -0.0006 ! ! A43 A(2,17,15) 106.9014 -DE/DX = 0.0003 ! ! A44 A(2,17,19) 109.4851 -DE/DX = -0.0001 ! ! A45 A(15,17,18) 123.1521 -DE/DX = -0.0017 ! ! A46 A(15,17,19) 107.8365 -DE/DX = -0.0002 ! ! A47 A(18,17,19) 112.6822 -DE/DX = -0.0006 ! ! A48 A(17,19,21) 107.2657 -DE/DX = 0.0007 ! ! A49 A(15,20,21) 107.2572 -DE/DX = 0.0005 ! ! A50 A(19,21,20) 107.1145 -DE/DX = -0.0005 ! ! A51 A(19,21,22) 110.1749 -DE/DX = 0.0005 ! ! A52 A(19,21,23) 109.6207 -DE/DX = -0.0001 ! ! A53 A(20,21,22) 110.1601 -DE/DX = 0.0006 ! ! A54 A(20,21,23) 109.6088 -DE/DX = 0.0001 ! ! A55 A(22,21,23) 110.1108 -DE/DX = -0.0005 ! ! A56 A(11,22,21) 109.2759 -DE/DX = -0.0019 ! ! D1 D(4,1,2,6) -173.5933 -DE/DX = 0.0002 ! ! D2 D(4,1,2,12) 40.0461 -DE/DX = 0.0006 ! ! D3 D(4,1,2,17) -64.5147 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) -88.1189 -DE/DX = -0.0007 ! ! D5 D(5,1,2,6) -5.3489 -DE/DX = 0.0001 ! ! D6 D(5,1,2,12) -151.7095 -DE/DX = 0.0006 ! ! D7 D(5,1,2,17) 103.7297 -DE/DX = -0.0001 ! ! D8 D(5,1,2,18) 80.1255 -DE/DX = -0.0008 ! ! D9 D(2,1,4,3) -0.06 -DE/DX = -0.0002 ! ! D10 D(2,1,4,8) 168.2083 -DE/DX = -0.0001 ! ! D11 D(5,1,4,3) -168.275 -DE/DX = -0.0001 ! ! D12 D(5,1,4,8) -0.0067 -DE/DX = -0.0001 ! ! D13 D(1,2,12,9) -37.9208 -DE/DX = -0.0004 ! ! D14 D(1,2,12,13) 82.8006 -DE/DX = -0.0003 ! ! D15 D(1,2,12,14) -162.3298 -DE/DX = -0.0003 ! ! D16 D(6,2,12,9) 174.6415 -DE/DX = 0.0001 ! ! D17 D(6,2,12,13) -64.6372 -DE/DX = 0.0002 ! ! D18 D(6,2,12,14) 50.2325 -DE/DX = 0.0002 ! ! D19 D(17,2,12,9) 68.3698 -DE/DX = -0.0003 ! ! D20 D(17,2,12,13) -170.9088 -DE/DX = -0.0002 ! ! D21 D(17,2,12,14) -56.0392 -DE/DX = -0.0001 ! ! D22 D(18,2,12,9) 73.9179 -DE/DX = -0.0003 ! ! D23 D(18,2,12,13) -165.3607 -DE/DX = -0.0002 ! ! D24 D(18,2,12,14) -50.4911 -DE/DX = -0.0002 ! ! D25 D(1,2,17,15) 56.5135 -DE/DX = 0.0005 ! ! D26 D(1,2,17,19) 173.0704 -DE/DX = 0.0004 ! ! D27 D(6,2,17,15) 178.4607 -DE/DX = 0.0002 ! ! D28 D(6,2,17,19) -64.9823 -DE/DX = 0.0001 ! ! D29 D(12,2,17,15) -64.0513 -DE/DX = 0.0002 ! ! D30 D(12,2,17,19) 52.5056 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 173.5078 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.2101 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -39.9342 -DE/DX = -0.0007 ! ! D34 D(9,3,4,8) 151.7681 -DE/DX = -0.0007 ! ! D35 D(15,3,4,1) 64.4483 -DE/DX = -0.0001 ! ! D36 D(15,3,4,8) -103.8494 -DE/DX = -0.0001 ! ! D37 D(16,3,4,1) 88.0173 -DE/DX = 0.0007 ! ! D38 D(16,3,4,8) -80.2804 -DE/DX = 0.0007 ! ! D39 D(4,3,9,10) -82.9139 -DE/DX = 0.0004 ! ! D40 D(4,3,9,11) 162.2209 -DE/DX = 0.0007 ! ! D41 D(4,3,9,12) 37.8072 -DE/DX = 0.0008 ! ! D42 D(7,3,9,10) 64.7135 -DE/DX = -0.0002 ! ! D43 D(7,3,9,11) -50.1517 -DE/DX = 0.0001 ! ! D44 D(7,3,9,12) -174.5654 -DE/DX = 0.0003 ! ! D45 D(15,3,9,10) 170.9842 -DE/DX = 0.0004 ! ! D46 D(15,3,9,11) 56.119 -DE/DX = 0.0007 ! ! D47 D(15,3,9,12) -68.2947 -DE/DX = 0.0008 ! ! D48 D(16,3,9,10) 165.4583 -DE/DX = 0.0001 ! ! D49 D(16,3,9,11) 50.5931 -DE/DX = 0.0004 ! ! D50 D(16,3,9,12) -73.8205 -DE/DX = 0.0005 ! ! D51 D(4,3,15,17) -56.4972 -DE/DX = -0.0002 ! ! D52 D(4,3,15,20) -173.0475 -DE/DX = 0.0002 ! ! D53 D(7,3,15,17) -178.4476 -DE/DX = 0.0 ! ! D54 D(7,3,15,20) 65.0021 -DE/DX = 0.0004 ! ! D55 D(9,3,15,17) 64.0493 -DE/DX = 0.0004 ! ! D56 D(9,3,15,20) -52.501 -DE/DX = 0.0007 ! ! D57 D(3,9,11,22) -96.3067 -DE/DX = -0.0002 ! ! D58 D(10,9,11,22) 147.3813 -DE/DX = -0.0003 ! ! D59 D(12,9,11,22) 28.4224 -DE/DX = -0.0006 ! ! D60 D(3,9,12,2) 0.0582 -DE/DX = -0.0003 ! ! D61 D(3,9,12,13) -119.9328 -DE/DX = -0.0001 ! ! D62 D(3,9,12,14) 123.2035 -DE/DX = -0.0001 ! ! D63 D(10,9,12,2) 120.0566 -DE/DX = -0.0002 ! ! D64 D(10,9,12,13) 0.0656 -DE/DX = 0.0 ! ! D65 D(10,9,12,14) -116.7982 -DE/DX = 0.0 ! ! D66 D(11,9,12,2) -123.0921 -DE/DX = -0.0005 ! ! D67 D(11,9,12,13) 116.9169 -DE/DX = -0.0003 ! ! D68 D(11,9,12,14) 0.0531 -DE/DX = -0.0003 ! ! D69 D(9,11,22,21) 70.9354 -DE/DX = -0.0003 ! ! D70 D(3,15,17,2) -0.0003 -DE/DX = -0.0002 ! ! D71 D(3,15,17,18) 108.4052 -DE/DX = 0.0029 ! ! D72 D(3,15,17,19) -117.6452 -DE/DX = -0.0001 ! ! D73 D(16,15,17,2) -108.2188 -DE/DX = -0.0031 ! ! D74 D(16,15,17,18) 0.1867 -DE/DX = 0.0 ! ! D75 D(16,15,17,19) 134.1363 -DE/DX = -0.003 ! ! D76 D(20,15,17,2) 117.6307 -DE/DX = 0.0 ! ! D77 D(20,15,17,18) -133.9637 -DE/DX = 0.0031 ! ! D78 D(20,15,17,19) -0.0142 -DE/DX = 0.0001 ! ! D79 D(3,15,20,21) 105.9715 -DE/DX = 0.0002 ! ! D80 D(16,15,20,21) -149.2782 -DE/DX = 0.0031 ! ! D81 D(17,15,20,21) -9.8788 -DE/DX = -0.0001 ! ! D82 D(2,17,19,21) -106.0612 -DE/DX = -0.0001 ! ! D83 D(15,17,19,21) 9.9028 -DE/DX = 0.0 ! ! D84 D(18,17,19,21) 149.1131 -DE/DX = -0.0032 ! ! D85 D(17,19,21,20) -15.9812 -DE/DX = 0.0 ! ! D86 D(17,19,21,22) 103.8419 -DE/DX = 0.0007 ! ! D87 D(17,19,21,23) -134.834 -DE/DX = 0.0002 ! ! D88 D(15,20,21,19) 15.971 -DE/DX = 0.0001 ! ! D89 D(15,20,21,22) -103.8616 -DE/DX = -0.0006 ! ! D90 D(15,20,21,23) 134.8314 -DE/DX = -0.0003 ! ! D91 D(19,21,22,11) -91.909 -DE/DX = -0.0004 ! ! D92 D(20,21,22,11) 26.0526 -DE/DX = -0.0003 ! ! D93 D(23,21,22,11) 147.0596 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103948 0.695587 -0.643862 2 6 0 1.097203 1.352381 0.105654 3 6 0 1.103444 -1.352267 0.098986 4 6 0 2.106527 -0.687249 -0.647652 5 1 0 2.723980 1.253923 -1.342352 6 1 0 1.021413 2.436236 0.030141 7 1 0 1.030619 -2.435793 0.016620 8 1 0 2.728598 -1.239342 -1.349315 9 6 0 0.723129 -0.783226 1.455425 10 1 0 1.448351 -1.148649 2.195298 11 1 0 -0.247631 -1.189742 1.760881 12 6 0 0.720305 0.774685 1.459569 13 1 0 1.445002 1.138864 2.200505 14 1 0 -0.251634 1.176001 1.768075 15 6 0 -0.697095 -0.712936 -0.994198 16 1 0 -0.491933 -1.302123 -1.877714 17 6 0 -0.697205 0.718155 -0.988734 18 1 0 -0.494835 1.313060 -1.869152 19 8 0 -1.834615 1.142557 -0.302789 20 8 0 -1.833663 -1.143579 -0.311601 21 6 0 -2.409025 -0.003053 0.310824 22 1 0 -2.188153 -0.007255 1.387513 23 1 0 -3.493231 -0.002990 0.148438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416576 0.000000 3 C 2.397193 2.704663 0.000000 4 C 1.382843 2.397143 1.416295 0.000000 5 H 1.088149 2.180096 3.390548 2.152209 0.000000 6 H 2.157782 1.089123 3.790016 3.375356 2.486028 7 H 3.375472 3.789805 1.089090 2.157832 4.281154 8 H 2.152162 3.390488 2.179784 1.088169 2.493279 9 C 2.915570 2.553943 1.519333 2.519113 3.997616 10 H 3.448455 3.277967 2.134232 2.954395 4.462572 11 H 3.855798 3.318244 2.147955 3.405229 4.942876 12 C 2.518958 1.519497 2.553802 2.915346 3.477807 13 H 2.953155 2.134233 3.277007 3.447361 3.768402 14 H 3.405438 2.148049 3.318770 3.855951 4.305242 15 C 3.154760 2.948680 2.201303 2.825075 3.961502 16 H 3.500262 3.674982 2.540686 2.939918 4.142714 17 C 2.822394 2.195411 2.951630 3.154744 3.480891 18 H 2.938755 2.536925 3.678590 3.501482 3.262174 19 O 3.978492 2.967560 3.875275 4.358867 4.676952 20 O 4.358636 3.872195 2.973000 3.980737 5.251911 21 C 4.665452 3.764695 3.768645 4.666584 5.537212 22 H 4.800272 3.779595 3.782059 4.800892 5.759495 23 H 5.695977 4.786537 4.790867 5.697302 6.515826 6 7 8 9 10 6 H 0.000000 7 H 4.872056 0.000000 8 H 4.281034 2.486042 0.000000 9 C 3.533460 2.212621 3.478004 0.000000 10 H 4.209700 2.564738 3.769820 1.098587 0.000000 11 H 4.213508 2.495799 4.305080 1.095871 1.751217 12 C 2.212393 3.533492 3.997421 1.557919 2.184161 13 H 2.563802 4.209423 4.461469 2.184187 2.287521 14 H 2.495847 4.213885 4.943055 2.210539 2.911437 15 C 3.730927 2.641020 3.484047 2.832424 3.868549 16 H 4.461553 2.681767 3.264195 3.585449 4.514165 17 C 2.635063 3.734100 3.962063 3.200844 4.269242 18 H 2.677283 4.465092 4.144334 4.114688 5.133784 19 O 3.152990 4.595235 5.252768 3.652672 4.718891 20 O 4.591658 3.159377 4.679770 3.128805 4.129914 21 C 4.218627 4.223261 5.538921 3.424787 4.443307 22 H 4.256104 4.258832 5.760444 3.013687 3.896082 23 H 5.132818 5.138203 6.517897 4.482708 5.470045 11 12 13 14 15 11 H 0.000000 12 C 2.210580 0.000000 13 H 2.912161 1.098544 0.000000 14 H 2.365758 1.095854 1.751271 0.000000 15 C 2.831929 3.200471 4.268942 3.375896 0.000000 16 H 3.648519 4.113407 5.132447 4.414819 1.081589 17 C 3.376769 2.829615 3.864880 2.829868 1.431101 18 H 4.416137 3.584243 4.511698 3.647924 2.216103 19 O 3.495264 3.125517 4.125820 2.606804 2.283605 20 O 2.610136 3.652333 4.719097 3.494041 1.393980 21 C 2.860510 3.423039 4.441665 2.857985 2.266654 22 H 2.302891 3.012599 3.895429 2.301093 2.897204 23 H 3.813433 4.480818 5.468177 3.810668 3.102904 16 17 18 19 20 16 H 0.000000 17 C 2.216742 0.000000 18 H 2.615199 1.081666 0.000000 19 O 3.203068 1.394396 2.068230 0.000000 20 O 2.068354 2.283878 3.202109 2.286153 0.000000 21 C 3.186303 2.267006 3.185682 1.420876 1.421005 22 H 3.900713 2.897533 3.900824 2.074652 2.074581 23 H 3.847184 3.103380 3.846171 2.065645 2.065609 21 22 23 21 C 0.000000 22 H 1.099119 0.000000 23 H 1.096299 1.799598 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090781 0.693858 -0.742538 2 6 0 1.124157 1.352206 0.056776 3 6 0 1.129299 -1.352450 0.054149 4 6 0 2.092779 -0.688983 -0.744230 5 1 0 2.674169 1.250858 -1.472933 6 1 0 1.044877 2.435967 -0.016479 7 1 0 1.052030 -2.436080 -0.022613 8 1 0 2.677735 -1.242416 -1.476111 9 6 0 0.819508 -0.781112 1.427457 10 1 0 1.581772 -1.145616 2.129585 11 1 0 -0.134344 -1.186793 1.783159 12 6 0 0.817331 0.776804 1.429233 13 1 0 1.579328 1.141904 2.131274 14 1 0 -0.137319 1.178960 1.786741 15 6 0 -0.724976 -0.714216 -0.945879 16 1 0 -0.565754 -1.304884 -1.837839 17 6 0 -0.724410 0.716881 -0.942720 18 1 0 -0.567489 1.310310 -1.833349 19 8 0 -1.824865 1.142783 -0.199790 20 8 0 -1.824999 -1.143364 -0.204958 21 6 0 -2.367225 -0.001641 0.444437 22 1 0 -2.091194 -0.004207 1.508327 23 1 0 -3.458355 -0.001448 0.338106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111846 1.0247645 0.9630728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17560 -19.17543 -10.29058 -10.24452 -10.24409 Alpha occ. eigenvalues -- -10.19136 -10.19128 -10.18105 -10.18087 -10.17132 Alpha occ. eigenvalues -- -10.17071 -1.10644 -1.01254 -0.83053 -0.76341 Alpha occ. eigenvalues -- -0.73498 -0.72661 -0.64021 -0.61429 -0.60007 Alpha occ. eigenvalues -- -0.58733 -0.53003 -0.51176 -0.49419 -0.47299 Alpha occ. eigenvalues -- -0.44544 -0.44398 -0.43638 -0.40199 -0.39405 Alpha occ. eigenvalues -- -0.39169 -0.38616 -0.37649 -0.35341 -0.34640 Alpha occ. eigenvalues -- -0.32833 -0.31790 -0.31681 -0.28330 -0.20447 Alpha occ. eigenvalues -- -0.19038 Alpha virt. eigenvalues -- 0.00242 0.00384 0.08378 0.11207 0.11930 Alpha virt. eigenvalues -- 0.12151 0.12432 0.13609 0.14440 0.14921 Alpha virt. eigenvalues -- 0.16540 0.17131 0.17719 0.19252 0.20227 Alpha virt. eigenvalues -- 0.20330 0.23063 0.23416 0.23779 0.24900 Alpha virt. eigenvalues -- 0.29550 0.30874 0.31624 0.35543 0.42570 Alpha virt. eigenvalues -- 0.45664 0.47951 0.49519 0.50937 0.52029 Alpha virt. eigenvalues -- 0.54270 0.54381 0.55101 0.56984 0.57901 Alpha virt. eigenvalues -- 0.60710 0.60955 0.61671 0.62953 0.66519 Alpha virt. eigenvalues -- 0.67592 0.70827 0.72478 0.73476 0.76040 Alpha virt. eigenvalues -- 0.77660 0.80046 0.80308 0.81201 0.82654 Alpha virt. eigenvalues -- 0.83558 0.85460 0.86390 0.87702 0.88234 Alpha virt. eigenvalues -- 0.88380 0.88700 0.89541 0.91855 0.93738 Alpha virt. eigenvalues -- 0.93812 0.95213 0.99827 1.02115 1.02830 Alpha virt. eigenvalues -- 1.03177 1.09506 1.09670 1.11455 1.14584 Alpha virt. eigenvalues -- 1.16245 1.18598 1.21777 1.23954 1.26853 Alpha virt. eigenvalues -- 1.35565 1.37313 1.40645 1.43437 1.45673 Alpha virt. eigenvalues -- 1.47475 1.47891 1.49134 1.52699 1.58787 Alpha virt. eigenvalues -- 1.63180 1.69799 1.71891 1.72696 1.75320 Alpha virt. eigenvalues -- 1.76604 1.78858 1.85453 1.86209 1.86869 Alpha virt. eigenvalues -- 1.93207 1.94398 1.96106 1.97601 1.98330 Alpha virt. eigenvalues -- 1.99385 1.99579 2.01404 2.05625 2.07959 Alpha virt. eigenvalues -- 2.13827 2.14673 2.16320 2.22153 2.26252 Alpha virt. eigenvalues -- 2.27383 2.27818 2.27957 2.30095 2.32385 Alpha virt. eigenvalues -- 2.39116 2.39579 2.42451 2.42810 2.45424 Alpha virt. eigenvalues -- 2.48401 2.50507 2.54178 2.58450 2.59654 Alpha virt. eigenvalues -- 2.64655 2.66819 2.68314 2.68409 2.73982 Alpha virt. eigenvalues -- 2.76894 2.78432 2.83407 2.88898 2.93044 Alpha virt. eigenvalues -- 3.08061 3.09321 3.99322 4.11010 4.12649 Alpha virt. eigenvalues -- 4.25973 4.27227 4.36141 4.37478 4.45761 Alpha virt. eigenvalues -- 4.50750 4.65829 4.89446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914404 0.490654 -0.046796 0.564699 0.367045 -0.041073 2 C 0.490654 5.020632 -0.020277 -0.046645 -0.051116 0.361956 3 C -0.046796 -0.020277 5.020076 0.491461 0.006053 0.000175 4 C 0.564699 -0.046645 0.491461 4.912835 -0.050912 0.007424 5 H 0.367045 -0.051116 0.006053 -0.050912 0.619233 -0.007301 6 H -0.041073 0.361956 0.000175 0.007424 -0.007301 0.612797 7 H 0.007418 0.000171 0.361985 -0.041085 -0.000139 -0.000009 8 H -0.050967 0.006056 -0.051116 0.367007 -0.007680 -0.000139 9 C -0.029771 -0.035693 0.373311 -0.024805 -0.000164 0.005321 10 H 0.002022 0.002195 -0.038531 -0.005938 0.000000 -0.000117 11 H 0.000845 0.001676 -0.035472 0.004156 0.000017 -0.000156 12 C -0.024717 0.373111 -0.035710 -0.029776 0.005227 -0.048709 13 H -0.005948 -0.038443 0.002175 0.002031 0.000006 -0.001152 14 H 0.004168 -0.035513 0.001688 0.000842 -0.000191 -0.000594 15 C -0.024388 -0.010494 0.175252 -0.018517 -0.000085 0.001363 16 H 0.002508 0.001596 -0.025854 -0.003700 0.000035 -0.000049 17 C -0.019008 0.176076 -0.010374 -0.024252 0.001141 -0.013282 18 H -0.003728 -0.026135 0.001598 0.002483 0.000140 -0.000248 19 O 0.000673 -0.016604 -0.000540 0.000535 -0.000018 0.000795 20 O 0.000538 -0.000543 -0.016473 0.000654 0.000001 -0.000014 21 C -0.000169 0.000701 0.000708 -0.000166 0.000000 -0.000065 22 H -0.000089 0.001275 0.001266 -0.000087 0.000000 0.000009 23 H 0.000007 -0.000113 -0.000112 0.000006 0.000000 0.000001 7 8 9 10 11 12 1 C 0.007418 -0.050967 -0.029771 0.002022 0.000845 -0.024717 2 C 0.000171 0.006056 -0.035693 0.002195 0.001676 0.373111 3 C 0.361985 -0.051116 0.373311 -0.038531 -0.035472 -0.035710 4 C -0.041085 0.367007 -0.024805 -0.005938 0.004156 -0.029776 5 H -0.000139 -0.007680 -0.000164 0.000000 0.000017 0.005227 6 H -0.000009 -0.000139 0.005321 -0.000117 -0.000156 -0.048709 7 H 0.612743 -0.007301 -0.048732 -0.001135 -0.000607 0.005319 8 H -0.007301 0.619290 0.005229 0.000006 -0.000191 -0.000165 9 C -0.048732 0.005229 5.055517 0.373972 0.354922 0.338735 10 H -0.001135 0.000006 0.373972 0.604143 -0.042301 -0.034384 11 H -0.000607 -0.000191 0.354922 -0.042301 0.609354 -0.028756 12 C 0.005319 -0.000165 0.338735 -0.034384 -0.028756 5.055994 13 H -0.000117 0.000000 -0.034318 -0.011779 0.004507 0.373930 14 H -0.000156 0.000017 -0.028789 0.004509 -0.012779 0.354889 15 C -0.013115 0.001144 -0.008558 0.002573 -0.010007 -0.015931 16 H -0.000227 0.000134 0.000923 -0.000071 0.000505 0.000276 17 C 0.001339 -0.000082 -0.015828 0.000303 0.001352 -0.008827 18 H -0.000048 0.000035 0.000273 0.000005 -0.000055 0.000945 19 O -0.000014 0.000001 0.000573 -0.000025 -0.000090 -0.002329 20 O 0.000784 -0.000017 -0.002297 -0.000029 0.010680 0.000584 21 C -0.000064 0.000000 -0.000918 0.000009 -0.000274 -0.000917 22 H 0.000009 0.000000 -0.000185 0.000136 -0.001054 -0.000194 23 H 0.000001 0.000000 0.000094 -0.000003 0.000195 0.000095 13 14 15 16 17 18 1 C -0.005948 0.004168 -0.024388 0.002508 -0.019008 -0.003728 2 C -0.038443 -0.035513 -0.010494 0.001596 0.176076 -0.026135 3 C 0.002175 0.001688 0.175252 -0.025854 -0.010374 0.001598 4 C 0.002031 0.000842 -0.018517 -0.003700 -0.024252 0.002483 5 H 0.000006 -0.000191 -0.000085 0.000035 0.001141 0.000140 6 H -0.001152 -0.000594 0.001363 -0.000049 -0.013282 -0.000248 7 H -0.000117 -0.000156 -0.013115 -0.000227 0.001339 -0.000048 8 H 0.000000 0.000017 0.001144 0.000134 -0.000082 0.000035 9 C -0.034318 -0.028789 -0.008558 0.000923 -0.015828 0.000273 10 H -0.011779 0.004509 0.002573 -0.000071 0.000303 0.000005 11 H 0.004507 -0.012779 -0.010007 0.000505 0.001352 -0.000055 12 C 0.373930 0.354889 -0.015931 0.000276 -0.008827 0.000945 13 H 0.603962 -0.042227 0.000303 0.000005 0.002591 -0.000071 14 H -0.042227 0.609257 0.001359 -0.000055 -0.010003 0.000508 15 C 0.000303 0.001359 4.934498 0.376475 0.427206 -0.041934 16 H 0.000005 -0.000055 0.376475 0.558777 -0.041935 -0.001449 17 C 0.002591 -0.010003 0.427206 -0.041935 4.934805 0.376556 18 H -0.000071 0.000508 -0.041934 -0.001449 0.376556 0.559102 19 O -0.000028 0.010735 -0.038073 0.002492 0.235158 -0.037780 20 O -0.000024 -0.000092 0.235559 -0.037746 -0.038115 0.002486 21 C 0.000009 -0.000277 -0.059102 0.005570 -0.059031 0.005570 22 H 0.000136 -0.001054 0.004107 -0.000459 0.004121 -0.000461 23 H -0.000003 0.000197 0.003786 0.000073 0.003782 0.000074 19 20 21 22 23 1 C 0.000673 0.000538 -0.000169 -0.000089 0.000007 2 C -0.016604 -0.000543 0.000701 0.001275 -0.000113 3 C -0.000540 -0.016473 0.000708 0.001266 -0.000112 4 C 0.000535 0.000654 -0.000166 -0.000087 0.000006 5 H -0.000018 0.000001 0.000000 0.000000 0.000000 6 H 0.000795 -0.000014 -0.000065 0.000009 0.000001 7 H -0.000014 0.000784 -0.000064 0.000009 0.000001 8 H 0.000001 -0.000017 0.000000 0.000000 0.000000 9 C 0.000573 -0.002297 -0.000918 -0.000185 0.000094 10 H -0.000025 -0.000029 0.000009 0.000136 -0.000003 11 H -0.000090 0.010680 -0.000274 -0.001054 0.000195 12 C -0.002329 0.000584 -0.000917 -0.000194 0.000095 13 H -0.000028 -0.000024 0.000009 0.000136 -0.000003 14 H 0.010735 -0.000092 -0.000277 -0.001054 0.000197 15 C -0.038073 0.235559 -0.059102 0.004107 0.003786 16 H 0.002492 -0.037746 0.005570 -0.000459 0.000073 17 C 0.235158 -0.038115 -0.059031 0.004121 0.003782 18 H -0.037780 0.002486 0.005570 -0.000461 0.000074 19 O 8.189247 -0.044917 0.256026 -0.052989 -0.032912 20 O -0.044917 8.188550 0.255909 -0.052950 -0.032908 21 C 0.256026 0.255909 4.674566 0.358179 0.368676 22 H -0.052989 -0.052950 0.358179 0.673570 -0.070876 23 H -0.032912 -0.032908 0.368676 -0.070876 0.606652 Mulliken charges: 1 1 C -0.108329 2 C -0.154522 3 C -0.154493 4 C -0.108249 5 H 0.118709 6 H 0.123069 7 H 0.122983 8 H 0.118737 9 C -0.278812 10 H 0.144441 11 H 0.143533 12 C -0.278689 13 H 0.144459 14 H 0.143561 15 C 0.076581 16 H 0.162179 17 C 0.076308 18 H 0.162135 19 O -0.469917 20 O -0.469620 21 C 0.195060 22 H 0.137588 23 H 0.153287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010381 2 C -0.031453 3 C -0.031510 4 C 0.010488 9 C 0.009162 12 C 0.009331 15 C 0.238759 17 C 0.238443 19 O -0.469917 20 O -0.469620 21 C 0.485936 Electronic spatial extent (au): = 1450.7950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0732 Y= -0.0003 Z= -0.1604 Tot= 0.1764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6812 YY= -66.5658 ZZ= -61.3361 XY= 0.0029 XZ= -2.4834 YZ= -0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1535 YY= -2.0381 ZZ= 3.1916 XY= 0.0029 XZ= -2.4834 YZ= -0.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4133 YYY= 0.0210 ZZZ= -5.1798 XYY= 5.4325 XXY= -0.0337 XXZ= 2.6468 XZZ= -5.2501 YZZ= -0.0087 YYZ= -4.0531 XYZ= 0.0257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.1910 YYYY= -452.7319 ZZZZ= -405.4636 XXXY= 0.0351 XXXZ= -25.7795 YYYX= -0.0125 YYYZ= -0.0146 ZZZX= 3.2493 ZZZY= 0.0570 XXYY= -264.4064 XXZZ= -228.0385 YYZZ= -138.2173 XXYZ= -0.0438 YYXZ= -2.6741 ZZXY= 0.0006 N-N= 6.520694207329D+02 E-N=-2.468967796777D+03 KE= 4.957165812296D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|SL7514|02- Mar-2017|0||# opt=modredundant freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine||Title Card Required||0,1|C,2.1039480824,0.6955 865252,-0.643862153|C,1.0972030915,1.3523806121,0.1056541726|C,1.10344 36188,-1.3522666064,0.0989863261|C,2.1065265813,-0.6872489127,-0.64765 19978|H,2.7239796579,1.2539229444,-1.3423522733|H,1.0214126661,2.43623 55806,0.0301408975|H,1.0306194975,-2.4357932621,0.0166197473|H,2.72859 80759,-1.2393417698,-1.3493153457|C,0.7231292177,-0.7832255292,1.45542 45449|H,1.4483505119,-1.1486487042,2.195298391|H,-0.2476306761,-1.1897 42154,1.7608808048|C,0.7203050817,0.7746850592,1.4595691403|H,1.445002 3695,1.1388643246,2.200504674|H,-0.2516344698,1.1760012554,1.768074995 1|C,-0.6970946824,-0.7129358648,-0.994198132|H,-0.4919330545,-1.302123 1191,-1.8777143989|C,-0.697205338,0.7181547706,-0.9887341776|H,-0.4948 347282,1.3130598271,-1.869151956|O,-1.8346153981,1.1425566266,-0.30278 93827|O,-1.8336634415,-1.1435789321,-0.3116011072|C,-2.4090247227,-0.0 030526566,0.3108242303|H,-2.1881534193,-0.007254893,1.387513474|H,-3.4 932305212,-0.0029901219,0.1484375262||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.4929374|RMSD=9.901e-009|RMSF=4.757e-003|Dipole=-0.0255189,- 0.0000159,-0.0645243|Quadrupole=-0.6591309,-1.5152291,2.17436,0.006117 ,-2.0026762,-0.0153935|PG=C01 [X(C9H12O2)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 17 minutes 56.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:55:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1039480824,0.6955865252,-0.643862153 C,0,1.0972030915,1.3523806121,0.1056541726 C,0,1.1034436188,-1.3522666064,0.0989863261 C,0,2.1065265813,-0.6872489127,-0.6476519978 H,0,2.7239796579,1.2539229444,-1.3423522733 H,0,1.0214126661,2.4362355806,0.0301408975 H,0,1.0306194975,-2.4357932621,0.0166197473 H,0,2.7285980759,-1.2393417698,-1.3493153457 C,0,0.7231292177,-0.7832255292,1.4554245449 H,0,1.4483505119,-1.1486487042,2.195298391 H,0,-0.2476306761,-1.189742154,1.7608808048 C,0,0.7203050817,0.7746850592,1.4595691403 H,0,1.4450023695,1.1388643246,2.200504674 H,0,-0.2516344698,1.1760012554,1.7680749951 C,0,-0.6970946824,-0.7129358648,-0.994198132 H,0,-0.4919330545,-1.3021231191,-1.8777143989 C,0,-0.697205338,0.7181547706,-0.9887341776 H,0,-0.4948347282,1.3130598271,-1.869151956 O,0,-1.8346153981,1.1425566266,-0.3027893827 O,0,-1.8336634415,-1.1435789321,-0.3116011072 C,0,-2.4090247227,-0.0030526566,0.3108242303 H,0,-2.1881534193,-0.007254893,1.387513474 H,0,-3.4932305212,-0.0029901219,0.1484375262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5195 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1954 frozen, calculate D2E/DX2 analyt! ! R7 R(2,18) 2.5369 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4163 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5193 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.2013 frozen, calculate D2E/DX2 analyt! ! R12 R(3,16) 2.5407 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0882 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0986 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5579 calculate D2E/DX2 analytically ! ! R17 R(11,22) 2.3029 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0985 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4311 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.394 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.421 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.8023 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4434 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.6826 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.3058 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.1287 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 100.5552 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 91.5435 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 115.0158 calculate D2E/DX2 analytically ! ! A9 A(6,2,17) 101.3061 calculate D2E/DX2 analytically ! ! A10 A(6,2,18) 85.284 calculate D2E/DX2 analytically ! ! A11 A(12,2,17) 97.5621 calculate D2E/DX2 analytically ! ! A12 A(12,2,18) 122.144 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 118.3357 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 118.1694 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 100.4356 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 91.4502 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 115.0496 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 101.3439 calculate D2E/DX2 analytically ! ! A19 A(7,3,16) 85.3429 calculate D2E/DX2 analytically ! ! A20 A(9,3,15) 97.4605 calculate D2E/DX2 analytically ! ! A21 A(9,3,16) 122.0075 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 117.8254 calculate D2E/DX2 analytically ! ! A23 A(1,4,8) 120.6765 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 120.4364 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 108.1464 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 109.3692 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.1703 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.8824 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.3922 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.6295 calculate D2E/DX2 analytically ! ! A31 A(9,11,22) 120.7156 calculate D2E/DX2 analytically ! ! A32 A(2,12,9) 112.1707 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 108.1379 calculate D2E/DX2 analytically ! ! A34 A(2,12,14) 109.3663 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 109.3968 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 111.6273 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.8913 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 106.774 calculate D2E/DX2 analytically ! ! A39 A(3,15,20) 109.5118 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 123.2211 calculate D2E/DX2 analytically ! ! A41 A(16,15,20) 112.7289 calculate D2E/DX2 analytically ! ! A42 A(17,15,20) 107.8783 calculate D2E/DX2 analytically ! ! A43 A(2,17,15) 106.9014 calculate D2E/DX2 analytically ! ! A44 A(2,17,19) 109.4851 calculate D2E/DX2 analytically ! ! A45 A(15,17,18) 123.1521 calculate D2E/DX2 analytically ! ! A46 A(15,17,19) 107.8365 calculate D2E/DX2 analytically ! ! A47 A(18,17,19) 112.6822 calculate D2E/DX2 analytically ! ! A48 A(17,19,21) 107.2657 calculate D2E/DX2 analytically ! ! A49 A(15,20,21) 107.2572 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 107.1145 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 110.1749 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 109.6207 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 110.1601 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 109.6088 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 110.1108 calculate D2E/DX2 analytically ! ! A56 A(11,22,21) 109.2759 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -173.5933 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 40.0461 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -64.5147 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) -88.1189 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -5.3489 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -151.7095 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) 103.7297 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,18) 80.1255 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.06 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 168.2083 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -168.275 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) -0.0067 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -37.9208 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 82.8006 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -162.3298 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 174.6415 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -64.6372 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 50.2325 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,9) 68.3698 calculate D2E/DX2 analytically ! ! D20 D(17,2,12,13) -170.9088 calculate D2E/DX2 analytically ! ! D21 D(17,2,12,14) -56.0392 calculate D2E/DX2 analytically ! ! D22 D(18,2,12,9) 73.9179 calculate D2E/DX2 analytically ! ! D23 D(18,2,12,13) -165.3607 calculate D2E/DX2 analytically ! ! D24 D(18,2,12,14) -50.4911 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) 56.5135 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,19) 173.0704 calculate D2E/DX2 analytically ! ! D27 D(6,2,17,15) 178.4607 calculate D2E/DX2 analytically ! ! D28 D(6,2,17,19) -64.9823 calculate D2E/DX2 analytically ! ! D29 D(12,2,17,15) -64.0513 calculate D2E/DX2 analytically ! ! D30 D(12,2,17,19) 52.5056 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 173.5078 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 5.2101 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -39.9342 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 151.7681 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,1) 64.4483 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,8) -103.8494 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) 88.0173 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,8) -80.2804 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,10) -82.9139 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,11) 162.2209 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,12) 37.8072 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,10) 64.7135 calculate D2E/DX2 analytically ! ! D43 D(7,3,9,11) -50.1517 calculate D2E/DX2 analytically ! ! D44 D(7,3,9,12) -174.5654 calculate D2E/DX2 analytically ! ! D45 D(15,3,9,10) 170.9842 calculate D2E/DX2 analytically ! ! D46 D(15,3,9,11) 56.119 calculate D2E/DX2 analytically ! ! D47 D(15,3,9,12) -68.2947 calculate D2E/DX2 analytically ! ! D48 D(16,3,9,10) 165.4583 calculate D2E/DX2 analytically ! ! D49 D(16,3,9,11) 50.5931 calculate D2E/DX2 analytically ! ! D50 D(16,3,9,12) -73.8205 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,17) -56.4972 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,20) -173.0475 calculate D2E/DX2 analytically ! ! D53 D(7,3,15,17) -178.4476 calculate D2E/DX2 analytically ! ! D54 D(7,3,15,20) 65.0021 calculate D2E/DX2 analytically ! ! D55 D(9,3,15,17) 64.0493 calculate D2E/DX2 analytically ! ! D56 D(9,3,15,20) -52.501 calculate D2E/DX2 analytically ! ! D57 D(3,9,11,22) -96.3067 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,22) 147.3813 calculate D2E/DX2 analytically ! ! D59 D(12,9,11,22) 28.4224 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,2) 0.0582 calculate D2E/DX2 analytically ! ! D61 D(3,9,12,13) -119.9328 calculate D2E/DX2 analytically ! ! D62 D(3,9,12,14) 123.2035 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,2) 120.0566 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,13) 0.0656 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,14) -116.7982 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,2) -123.0921 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,13) 116.9169 calculate D2E/DX2 analytically ! ! D68 D(11,9,12,14) 0.0531 calculate D2E/DX2 analytically ! ! D69 D(9,11,22,21) 70.9354 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D71 D(3,15,17,18) 108.4052 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,19) -117.6452 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,2) -108.2188 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,18) 0.1867 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,19) 134.1363 calculate D2E/DX2 analytically ! ! D76 D(20,15,17,2) 117.6307 calculate D2E/DX2 analytically ! ! D77 D(20,15,17,18) -133.9637 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,19) -0.0142 calculate D2E/DX2 analytically ! ! D79 D(3,15,20,21) 105.9715 calculate D2E/DX2 analytically ! ! D80 D(16,15,20,21) -149.2782 calculate D2E/DX2 analytically ! ! D81 D(17,15,20,21) -9.8788 calculate D2E/DX2 analytically ! ! D82 D(2,17,19,21) -106.0612 calculate D2E/DX2 analytically ! ! D83 D(15,17,19,21) 9.9028 calculate D2E/DX2 analytically ! ! D84 D(18,17,19,21) 149.1131 calculate D2E/DX2 analytically ! ! D85 D(17,19,21,20) -15.9812 calculate D2E/DX2 analytically ! ! D86 D(17,19,21,22) 103.8419 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,23) -134.834 calculate D2E/DX2 analytically ! ! D88 D(15,20,21,19) 15.971 calculate D2E/DX2 analytically ! ! D89 D(15,20,21,22) -103.8616 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,23) 134.8314 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,11) -91.909 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,11) 26.0526 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,11) 147.0596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103948 0.695587 -0.643862 2 6 0 1.097203 1.352381 0.105654 3 6 0 1.103444 -1.352267 0.098986 4 6 0 2.106527 -0.687249 -0.647652 5 1 0 2.723980 1.253923 -1.342352 6 1 0 1.021413 2.436236 0.030141 7 1 0 1.030619 -2.435793 0.016620 8 1 0 2.728598 -1.239342 -1.349315 9 6 0 0.723129 -0.783226 1.455425 10 1 0 1.448351 -1.148649 2.195298 11 1 0 -0.247631 -1.189742 1.760881 12 6 0 0.720305 0.774685 1.459569 13 1 0 1.445002 1.138864 2.200505 14 1 0 -0.251634 1.176001 1.768075 15 6 0 -0.697095 -0.712936 -0.994198 16 1 0 -0.491933 -1.302123 -1.877714 17 6 0 -0.697205 0.718155 -0.988734 18 1 0 -0.494835 1.313060 -1.869152 19 8 0 -1.834615 1.142557 -0.302789 20 8 0 -1.833663 -1.143579 -0.311601 21 6 0 -2.409025 -0.003053 0.310824 22 1 0 -2.188153 -0.007255 1.387513 23 1 0 -3.493231 -0.002990 0.148438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416576 0.000000 3 C 2.397193 2.704663 0.000000 4 C 1.382843 2.397143 1.416295 0.000000 5 H 1.088149 2.180096 3.390548 2.152209 0.000000 6 H 2.157782 1.089123 3.790016 3.375356 2.486028 7 H 3.375472 3.789805 1.089090 2.157832 4.281154 8 H 2.152162 3.390488 2.179784 1.088169 2.493279 9 C 2.915570 2.553943 1.519333 2.519113 3.997616 10 H 3.448455 3.277967 2.134232 2.954395 4.462572 11 H 3.855798 3.318244 2.147955 3.405229 4.942876 12 C 2.518958 1.519497 2.553802 2.915346 3.477807 13 H 2.953155 2.134233 3.277007 3.447361 3.768402 14 H 3.405438 2.148049 3.318770 3.855951 4.305242 15 C 3.154760 2.948680 2.201303 2.825075 3.961502 16 H 3.500262 3.674982 2.540686 2.939918 4.142714 17 C 2.822394 2.195411 2.951630 3.154744 3.480891 18 H 2.938755 2.536925 3.678590 3.501482 3.262174 19 O 3.978492 2.967560 3.875275 4.358867 4.676952 20 O 4.358636 3.872195 2.973000 3.980737 5.251911 21 C 4.665452 3.764695 3.768645 4.666584 5.537212 22 H 4.800272 3.779595 3.782059 4.800892 5.759495 23 H 5.695977 4.786537 4.790867 5.697302 6.515826 6 7 8 9 10 6 H 0.000000 7 H 4.872056 0.000000 8 H 4.281034 2.486042 0.000000 9 C 3.533460 2.212621 3.478004 0.000000 10 H 4.209700 2.564738 3.769820 1.098587 0.000000 11 H 4.213508 2.495799 4.305080 1.095871 1.751217 12 C 2.212393 3.533492 3.997421 1.557919 2.184161 13 H 2.563802 4.209423 4.461469 2.184187 2.287521 14 H 2.495847 4.213885 4.943055 2.210539 2.911437 15 C 3.730927 2.641020 3.484047 2.832424 3.868549 16 H 4.461553 2.681767 3.264195 3.585449 4.514165 17 C 2.635063 3.734100 3.962063 3.200844 4.269242 18 H 2.677283 4.465092 4.144334 4.114688 5.133784 19 O 3.152990 4.595235 5.252768 3.652672 4.718891 20 O 4.591658 3.159377 4.679770 3.128805 4.129914 21 C 4.218627 4.223261 5.538921 3.424787 4.443307 22 H 4.256104 4.258832 5.760444 3.013687 3.896082 23 H 5.132818 5.138203 6.517897 4.482708 5.470045 11 12 13 14 15 11 H 0.000000 12 C 2.210580 0.000000 13 H 2.912161 1.098544 0.000000 14 H 2.365758 1.095854 1.751271 0.000000 15 C 2.831929 3.200471 4.268942 3.375896 0.000000 16 H 3.648519 4.113407 5.132447 4.414819 1.081589 17 C 3.376769 2.829615 3.864880 2.829868 1.431101 18 H 4.416137 3.584243 4.511698 3.647924 2.216103 19 O 3.495264 3.125517 4.125820 2.606804 2.283605 20 O 2.610136 3.652333 4.719097 3.494041 1.393980 21 C 2.860510 3.423039 4.441665 2.857985 2.266654 22 H 2.302891 3.012599 3.895429 2.301093 2.897204 23 H 3.813433 4.480818 5.468177 3.810668 3.102904 16 17 18 19 20 16 H 0.000000 17 C 2.216742 0.000000 18 H 2.615199 1.081666 0.000000 19 O 3.203068 1.394396 2.068230 0.000000 20 O 2.068354 2.283878 3.202109 2.286153 0.000000 21 C 3.186303 2.267006 3.185682 1.420876 1.421005 22 H 3.900713 2.897533 3.900824 2.074652 2.074581 23 H 3.847184 3.103380 3.846171 2.065645 2.065609 21 22 23 21 C 0.000000 22 H 1.099119 0.000000 23 H 1.096299 1.799598 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090781 0.693858 -0.742538 2 6 0 1.124157 1.352206 0.056776 3 6 0 1.129299 -1.352450 0.054149 4 6 0 2.092779 -0.688983 -0.744230 5 1 0 2.674169 1.250858 -1.472933 6 1 0 1.044877 2.435967 -0.016479 7 1 0 1.052030 -2.436080 -0.022613 8 1 0 2.677735 -1.242416 -1.476111 9 6 0 0.819508 -0.781112 1.427457 10 1 0 1.581772 -1.145616 2.129585 11 1 0 -0.134344 -1.186793 1.783159 12 6 0 0.817331 0.776804 1.429233 13 1 0 1.579328 1.141904 2.131274 14 1 0 -0.137319 1.178960 1.786741 15 6 0 -0.724976 -0.714216 -0.945879 16 1 0 -0.565754 -1.304884 -1.837839 17 6 0 -0.724410 0.716881 -0.942720 18 1 0 -0.567489 1.310310 -1.833349 19 8 0 -1.824865 1.142783 -0.199790 20 8 0 -1.824999 -1.143364 -0.204958 21 6 0 -2.367225 -0.001641 0.444437 22 1 0 -2.091194 -0.004207 1.508327 23 1 0 -3.458355 -0.001448 0.338106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111846 1.0247645 0.9630728 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0694207329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Freeze Reactants Diels-Alder Endo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.492937431 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D+02 8.47D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.50D+01 1.20D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-01 8.69D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.16D-04 3.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-06 1.49D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.29D-10 3.42D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.45D-13 1.18D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.95D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17560 -19.17543 -10.29058 -10.24452 -10.24409 Alpha occ. eigenvalues -- -10.19136 -10.19128 -10.18105 -10.18087 -10.17132 Alpha occ. eigenvalues -- -10.17071 -1.10644 -1.01254 -0.83053 -0.76341 Alpha occ. eigenvalues -- -0.73498 -0.72661 -0.64021 -0.61429 -0.60007 Alpha occ. eigenvalues -- -0.58733 -0.53003 -0.51176 -0.49419 -0.47299 Alpha occ. eigenvalues -- -0.44544 -0.44398 -0.43638 -0.40199 -0.39405 Alpha occ. eigenvalues -- -0.39169 -0.38616 -0.37649 -0.35341 -0.34640 Alpha occ. eigenvalues -- -0.32833 -0.31790 -0.31681 -0.28330 -0.20447 Alpha occ. eigenvalues -- -0.19038 Alpha virt. eigenvalues -- 0.00242 0.00384 0.08378 0.11207 0.11930 Alpha virt. eigenvalues -- 0.12151 0.12432 0.13609 0.14440 0.14921 Alpha virt. eigenvalues -- 0.16540 0.17131 0.17719 0.19252 0.20227 Alpha virt. eigenvalues -- 0.20330 0.23063 0.23416 0.23779 0.24900 Alpha virt. eigenvalues -- 0.29550 0.30874 0.31624 0.35543 0.42570 Alpha virt. eigenvalues -- 0.45664 0.47951 0.49519 0.50937 0.52029 Alpha virt. eigenvalues -- 0.54270 0.54381 0.55101 0.56984 0.57901 Alpha virt. eigenvalues -- 0.60710 0.60955 0.61671 0.62953 0.66519 Alpha virt. eigenvalues -- 0.67592 0.70827 0.72478 0.73476 0.76040 Alpha virt. eigenvalues -- 0.77660 0.80046 0.80308 0.81201 0.82654 Alpha virt. eigenvalues -- 0.83558 0.85460 0.86390 0.87702 0.88234 Alpha virt. eigenvalues -- 0.88380 0.88700 0.89541 0.91855 0.93738 Alpha virt. eigenvalues -- 0.93812 0.95213 0.99827 1.02115 1.02830 Alpha virt. eigenvalues -- 1.03177 1.09506 1.09670 1.11455 1.14584 Alpha virt. eigenvalues -- 1.16245 1.18598 1.21777 1.23954 1.26853 Alpha virt. eigenvalues -- 1.35565 1.37313 1.40645 1.43437 1.45673 Alpha virt. eigenvalues -- 1.47475 1.47891 1.49134 1.52699 1.58787 Alpha virt. eigenvalues -- 1.63180 1.69799 1.71891 1.72696 1.75320 Alpha virt. eigenvalues -- 1.76604 1.78858 1.85453 1.86209 1.86869 Alpha virt. eigenvalues -- 1.93207 1.94398 1.96106 1.97601 1.98330 Alpha virt. eigenvalues -- 1.99385 1.99579 2.01404 2.05625 2.07959 Alpha virt. eigenvalues -- 2.13827 2.14673 2.16320 2.22153 2.26252 Alpha virt. eigenvalues -- 2.27383 2.27818 2.27957 2.30095 2.32385 Alpha virt. eigenvalues -- 2.39116 2.39579 2.42451 2.42810 2.45424 Alpha virt. eigenvalues -- 2.48401 2.50507 2.54178 2.58450 2.59654 Alpha virt. eigenvalues -- 2.64655 2.66819 2.68314 2.68409 2.73982 Alpha virt. eigenvalues -- 2.76894 2.78432 2.83407 2.88898 2.93044 Alpha virt. eigenvalues -- 3.08061 3.09321 3.99322 4.11010 4.12649 Alpha virt. eigenvalues -- 4.25973 4.27227 4.36141 4.37478 4.45761 Alpha virt. eigenvalues -- 4.50750 4.65829 4.89446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914405 0.490654 -0.046796 0.564699 0.367045 -0.041073 2 C 0.490654 5.020631 -0.020277 -0.046645 -0.051116 0.361956 3 C -0.046796 -0.020277 5.020077 0.491461 0.006053 0.000175 4 C 0.564699 -0.046645 0.491461 4.912836 -0.050912 0.007424 5 H 0.367045 -0.051116 0.006053 -0.050912 0.619233 -0.007301 6 H -0.041073 0.361956 0.000175 0.007424 -0.007301 0.612797 7 H 0.007418 0.000171 0.361985 -0.041085 -0.000139 -0.000009 8 H -0.050966 0.006056 -0.051116 0.367007 -0.007680 -0.000139 9 C -0.029771 -0.035693 0.373311 -0.024805 -0.000164 0.005321 10 H 0.002022 0.002195 -0.038531 -0.005938 0.000000 -0.000117 11 H 0.000845 0.001676 -0.035472 0.004156 0.000017 -0.000156 12 C -0.024717 0.373111 -0.035710 -0.029776 0.005227 -0.048709 13 H -0.005948 -0.038443 0.002175 0.002031 0.000006 -0.001152 14 H 0.004168 -0.035513 0.001688 0.000842 -0.000191 -0.000594 15 C -0.024388 -0.010494 0.175252 -0.018517 -0.000085 0.001363 16 H 0.002508 0.001596 -0.025854 -0.003700 0.000035 -0.000049 17 C -0.019008 0.176076 -0.010374 -0.024252 0.001140 -0.013282 18 H -0.003728 -0.026135 0.001598 0.002483 0.000140 -0.000248 19 O 0.000673 -0.016604 -0.000540 0.000535 -0.000018 0.000795 20 O 0.000538 -0.000543 -0.016473 0.000654 0.000001 -0.000014 21 C -0.000169 0.000701 0.000708 -0.000166 0.000000 -0.000065 22 H -0.000089 0.001275 0.001266 -0.000087 0.000000 0.000009 23 H 0.000007 -0.000113 -0.000112 0.000006 0.000000 0.000001 7 8 9 10 11 12 1 C 0.007418 -0.050966 -0.029771 0.002022 0.000845 -0.024717 2 C 0.000171 0.006056 -0.035693 0.002195 0.001676 0.373111 3 C 0.361985 -0.051116 0.373311 -0.038531 -0.035472 -0.035710 4 C -0.041085 0.367007 -0.024805 -0.005938 0.004156 -0.029776 5 H -0.000139 -0.007680 -0.000164 0.000000 0.000017 0.005227 6 H -0.000009 -0.000139 0.005321 -0.000117 -0.000156 -0.048709 7 H 0.612743 -0.007301 -0.048732 -0.001135 -0.000607 0.005319 8 H -0.007301 0.619290 0.005229 0.000006 -0.000191 -0.000165 9 C -0.048732 0.005229 5.055517 0.373972 0.354922 0.338735 10 H -0.001135 0.000006 0.373972 0.604143 -0.042301 -0.034384 11 H -0.000607 -0.000191 0.354922 -0.042301 0.609354 -0.028756 12 C 0.005319 -0.000165 0.338735 -0.034384 -0.028756 5.055994 13 H -0.000117 0.000000 -0.034318 -0.011779 0.004507 0.373930 14 H -0.000156 0.000017 -0.028789 0.004509 -0.012779 0.354889 15 C -0.013115 0.001144 -0.008558 0.002573 -0.010007 -0.015931 16 H -0.000227 0.000134 0.000923 -0.000071 0.000505 0.000276 17 C 0.001339 -0.000082 -0.015828 0.000303 0.001352 -0.008827 18 H -0.000048 0.000035 0.000273 0.000005 -0.000055 0.000945 19 O -0.000014 0.000001 0.000573 -0.000025 -0.000090 -0.002329 20 O 0.000784 -0.000017 -0.002297 -0.000029 0.010680 0.000584 21 C -0.000064 0.000000 -0.000918 0.000009 -0.000274 -0.000917 22 H 0.000009 0.000000 -0.000185 0.000136 -0.001054 -0.000194 23 H 0.000001 0.000000 0.000094 -0.000003 0.000195 0.000095 13 14 15 16 17 18 1 C -0.005948 0.004168 -0.024388 0.002508 -0.019008 -0.003728 2 C -0.038443 -0.035513 -0.010494 0.001596 0.176076 -0.026135 3 C 0.002175 0.001688 0.175252 -0.025854 -0.010374 0.001598 4 C 0.002031 0.000842 -0.018517 -0.003700 -0.024252 0.002483 5 H 0.000006 -0.000191 -0.000085 0.000035 0.001140 0.000140 6 H -0.001152 -0.000594 0.001363 -0.000049 -0.013282 -0.000248 7 H -0.000117 -0.000156 -0.013115 -0.000227 0.001339 -0.000048 8 H 0.000000 0.000017 0.001144 0.000134 -0.000082 0.000035 9 C -0.034318 -0.028789 -0.008558 0.000923 -0.015828 0.000273 10 H -0.011779 0.004509 0.002573 -0.000071 0.000303 0.000005 11 H 0.004507 -0.012779 -0.010007 0.000505 0.001352 -0.000055 12 C 0.373930 0.354889 -0.015931 0.000276 -0.008827 0.000945 13 H 0.603962 -0.042227 0.000303 0.000005 0.002591 -0.000071 14 H -0.042227 0.609257 0.001359 -0.000055 -0.010003 0.000508 15 C 0.000303 0.001359 4.934496 0.376475 0.427207 -0.041934 16 H 0.000005 -0.000055 0.376475 0.558777 -0.041935 -0.001449 17 C 0.002591 -0.010003 0.427207 -0.041935 4.934805 0.376556 18 H -0.000071 0.000508 -0.041934 -0.001449 0.376556 0.559102 19 O -0.000028 0.010735 -0.038073 0.002492 0.235158 -0.037780 20 O -0.000024 -0.000092 0.235559 -0.037746 -0.038115 0.002486 21 C 0.000009 -0.000277 -0.059102 0.005570 -0.059031 0.005570 22 H 0.000136 -0.001054 0.004107 -0.000459 0.004121 -0.000461 23 H -0.000003 0.000197 0.003786 0.000073 0.003782 0.000074 19 20 21 22 23 1 C 0.000673 0.000538 -0.000169 -0.000089 0.000007 2 C -0.016604 -0.000543 0.000701 0.001275 -0.000113 3 C -0.000540 -0.016473 0.000708 0.001266 -0.000112 4 C 0.000535 0.000654 -0.000166 -0.000087 0.000006 5 H -0.000018 0.000001 0.000000 0.000000 0.000000 6 H 0.000795 -0.000014 -0.000065 0.000009 0.000001 7 H -0.000014 0.000784 -0.000064 0.000009 0.000001 8 H 0.000001 -0.000017 0.000000 0.000000 0.000000 9 C 0.000573 -0.002297 -0.000918 -0.000185 0.000094 10 H -0.000025 -0.000029 0.000009 0.000136 -0.000003 11 H -0.000090 0.010680 -0.000274 -0.001054 0.000195 12 C -0.002329 0.000584 -0.000917 -0.000194 0.000095 13 H -0.000028 -0.000024 0.000009 0.000136 -0.000003 14 H 0.010735 -0.000092 -0.000277 -0.001054 0.000197 15 C -0.038073 0.235559 -0.059102 0.004107 0.003786 16 H 0.002492 -0.037746 0.005570 -0.000459 0.000073 17 C 0.235158 -0.038115 -0.059031 0.004121 0.003782 18 H -0.037780 0.002486 0.005570 -0.000461 0.000074 19 O 8.189247 -0.044917 0.256026 -0.052989 -0.032912 20 O -0.044917 8.188549 0.255909 -0.052950 -0.032908 21 C 0.256026 0.255909 4.674566 0.358179 0.368675 22 H -0.052989 -0.052950 0.358179 0.673570 -0.070876 23 H -0.032912 -0.032908 0.368675 -0.070876 0.606652 Mulliken charges: 1 1 C -0.108329 2 C -0.154521 3 C -0.154494 4 C -0.108250 5 H 0.118710 6 H 0.123069 7 H 0.122983 8 H 0.118737 9 C -0.278812 10 H 0.144441 11 H 0.143533 12 C -0.278690 13 H 0.144459 14 H 0.143561 15 C 0.076582 16 H 0.162178 17 C 0.076308 18 H 0.162135 19 O -0.469917 20 O -0.469620 21 C 0.195060 22 H 0.137588 23 H 0.153287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010380 2 C -0.031453 3 C -0.031511 4 C 0.010487 9 C 0.009162 12 C 0.009331 15 C 0.238760 17 C 0.238443 19 O -0.469917 20 O -0.469620 21 C 0.485936 APT charges: 1 1 C -0.083809 2 C 0.117977 3 C 0.116944 4 C -0.081739 5 H 0.002573 6 H -0.037071 7 H -0.037164 8 H 0.002505 9 C 0.073387 10 H -0.045688 11 H -0.025848 12 C 0.073311 13 H -0.045535 14 H -0.025769 15 C 0.410162 16 H -0.027017 17 C 0.407533 18 H -0.027054 19 O -0.706226 20 O -0.708152 21 C 0.788685 22 H -0.073997 23 H -0.068011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 2 C 0.080906 3 C 0.079780 4 C -0.079234 9 C 0.001852 12 C 0.002007 15 C 0.383145 17 C 0.380479 19 O -0.706226 20 O -0.708152 21 C 0.646677 Electronic spatial extent (au): = 1450.7950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0732 Y= -0.0003 Z= -0.1604 Tot= 0.1764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6813 YY= -66.5658 ZZ= -61.3361 XY= 0.0029 XZ= -2.4834 YZ= -0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1536 YY= -2.0381 ZZ= 3.1916 XY= 0.0029 XZ= -2.4834 YZ= -0.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4133 YYY= 0.0210 ZZZ= -5.1798 XYY= 5.4325 XXY= -0.0337 XXZ= 2.6468 XZZ= -5.2501 YZZ= -0.0087 YYZ= -4.0531 XYZ= 0.0257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.1911 YYYY= -452.7319 ZZZZ= -405.4636 XXXY= 0.0351 XXXZ= -25.7795 YYYX= -0.0125 YYYZ= -0.0146 ZZZX= 3.2493 ZZZY= 0.0570 XXYY= -264.4065 XXZZ= -228.0385 YYZZ= -138.2173 XXYZ= -0.0438 YYXZ= -2.6741 ZZXY= 0.0006 N-N= 6.520694207329D+02 E-N=-2.468967792713D+03 KE= 4.957165804675D+02 Exact polarizability: 123.207 0.016 95.458 -4.072 -0.018 86.280 Approx polarizability: 213.412 0.103 172.565 -0.009 -0.002 127.350 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -577.7500 -38.7078 -0.0009 -0.0007 0.0003 16.2116 Low frequencies --- 45.8483 51.2273 118.2769 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.3973075 5.6750389 6.5918755 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -577.7500 -38.6850 118.0739 Red. masses -- 7.5028 5.3359 4.9787 Frc consts -- 1.4756 0.0047 0.0409 IR Inten -- 7.9307 0.0618 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.11 -0.02 0.05 0.03 -0.09 -0.05 2 6 0.35 0.08 0.14 0.31 0.11 0.14 0.07 0.02 -0.09 3 6 0.35 -0.08 0.13 -0.31 0.11 -0.14 -0.07 0.02 0.09 4 6 0.01 -0.06 0.04 -0.11 -0.02 -0.05 -0.03 -0.09 0.05 5 1 -0.21 -0.02 -0.20 0.20 -0.07 0.08 0.06 -0.18 -0.09 6 1 0.13 0.05 0.03 0.38 0.11 0.13 0.15 0.02 -0.17 7 1 0.13 -0.05 0.03 -0.38 0.11 -0.13 -0.15 0.02 0.17 8 1 -0.21 0.02 -0.20 -0.20 -0.07 -0.08 -0.06 -0.18 0.09 9 6 0.00 0.00 -0.01 -0.06 0.06 -0.05 -0.04 0.15 0.05 10 1 -0.10 0.03 0.12 0.04 -0.04 -0.21 -0.04 0.16 0.06 11 1 -0.04 -0.02 -0.13 -0.03 0.11 0.08 -0.05 0.21 0.10 12 6 0.00 0.00 -0.01 0.06 0.06 0.05 0.04 0.15 -0.05 13 1 -0.10 -0.03 0.12 -0.04 -0.04 0.21 0.05 0.16 -0.06 14 1 -0.04 0.02 -0.13 0.03 0.11 -0.08 0.05 0.21 -0.10 15 6 -0.29 0.13 -0.20 0.11 -0.02 0.06 0.01 0.07 -0.09 16 1 0.15 -0.16 0.10 0.00 0.02 0.01 0.13 0.18 -0.14 17 6 -0.29 -0.13 -0.20 -0.11 -0.02 -0.06 -0.01 0.07 0.09 18 1 0.15 0.16 0.10 0.01 0.02 -0.01 -0.13 0.18 0.14 19 8 -0.03 0.01 0.02 -0.10 -0.07 -0.08 0.05 -0.05 0.26 20 8 -0.03 -0.01 0.02 0.10 -0.07 0.08 -0.06 -0.05 -0.26 21 6 -0.04 0.00 0.02 0.00 -0.08 0.00 0.00 -0.18 0.00 22 1 -0.01 0.00 0.01 0.00 0.04 0.00 0.00 -0.42 0.00 23 1 -0.04 0.00 0.05 0.00 -0.17 0.00 0.00 -0.11 0.00 4 5 6 A A A Frequencies -- 157.6561 179.3407 196.8212 Red. masses -- 3.3038 2.7223 1.7473 Frc consts -- 0.0484 0.0516 0.0399 IR Inten -- 9.5691 1.2016 0.0138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.03 0.00 -0.05 0.03 -0.02 0.03 2 6 -0.01 0.00 0.06 0.04 0.00 0.03 0.02 0.00 0.02 3 6 -0.01 0.00 0.06 0.03 0.00 0.03 -0.02 0.00 -0.02 4 6 -0.06 0.00 -0.01 -0.03 0.00 -0.05 -0.02 -0.02 -0.03 5 1 -0.12 0.00 -0.05 -0.10 0.00 -0.11 0.06 -0.01 0.07 6 1 -0.01 0.00 0.07 0.04 0.00 0.04 0.04 0.00 0.01 7 1 -0.02 0.00 0.07 0.03 0.00 0.04 -0.04 0.00 -0.01 8 1 -0.12 0.00 -0.06 -0.10 0.00 -0.11 -0.06 -0.01 -0.07 9 6 0.13 0.00 0.09 0.14 0.00 0.05 0.16 0.00 0.03 10 1 0.22 0.01 0.00 0.19 0.00 0.00 0.42 0.19 -0.16 11 1 0.18 -0.01 0.21 0.16 0.01 0.12 0.33 -0.17 0.28 12 6 0.13 0.00 0.09 0.14 0.00 0.05 -0.16 0.00 -0.03 13 1 0.21 0.00 0.01 0.17 0.01 0.00 -0.42 0.19 0.16 14 1 0.17 0.00 0.21 0.15 -0.02 0.11 -0.33 -0.17 -0.29 15 6 0.00 -0.01 0.01 0.02 0.00 0.07 0.00 -0.01 0.01 16 1 0.08 0.00 0.02 0.05 0.01 0.07 -0.01 -0.01 0.02 17 6 0.00 0.01 0.01 0.02 0.00 0.07 0.00 -0.01 -0.02 18 1 0.08 0.00 0.02 0.05 -0.01 0.07 0.01 -0.01 -0.02 19 8 -0.13 -0.02 -0.17 -0.03 0.01 0.00 0.04 0.02 0.02 20 8 -0.13 0.02 -0.17 -0.03 -0.01 0.00 -0.04 0.02 -0.02 21 6 0.12 0.00 0.06 -0.23 0.00 -0.18 0.00 0.01 0.00 22 1 0.54 0.00 -0.05 -0.56 0.00 -0.09 0.00 -0.01 0.00 23 1 0.08 0.00 0.48 -0.20 0.00 -0.52 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 287.9217 306.0854 394.7951 Red. masses -- 6.3176 3.7268 3.4107 Frc consts -- 0.3086 0.2057 0.3132 IR Inten -- 0.4426 1.5645 1.9569 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 0.04 0.22 0.00 0.11 -0.03 0.00 0.11 2 6 0.05 0.09 0.08 0.01 -0.01 -0.10 -0.13 -0.01 -0.01 3 6 -0.05 0.09 -0.08 0.01 0.01 -0.10 -0.13 0.01 -0.01 4 6 -0.02 0.13 -0.04 0.22 0.00 0.11 -0.03 0.00 0.11 5 1 0.03 0.17 0.07 0.46 0.00 0.30 0.05 -0.02 0.16 6 1 -0.07 0.08 0.05 0.03 -0.01 -0.11 -0.21 -0.02 -0.04 7 1 0.07 0.08 -0.06 0.03 0.01 -0.11 -0.21 0.01 -0.05 8 1 -0.02 0.17 -0.06 0.46 -0.01 0.31 0.05 0.02 0.16 9 6 -0.06 0.05 -0.06 0.06 0.00 -0.08 0.12 0.00 0.05 10 1 -0.11 -0.04 -0.05 0.11 0.01 -0.12 0.31 0.00 -0.17 11 1 -0.10 0.10 -0.10 0.08 0.00 -0.02 0.21 0.00 0.30 12 6 0.06 0.05 0.05 0.06 0.00 -0.08 0.12 0.00 0.05 13 1 0.11 -0.04 0.05 0.11 -0.01 -0.12 0.31 0.00 -0.17 14 1 0.10 0.10 0.10 0.08 -0.01 -0.02 0.21 0.00 0.30 15 6 -0.11 -0.25 0.03 -0.08 -0.01 0.05 -0.10 0.01 -0.19 16 1 -0.19 -0.32 0.05 -0.13 0.04 0.01 -0.15 -0.04 -0.17 17 6 0.10 -0.25 -0.02 -0.08 0.01 0.05 -0.10 -0.01 -0.19 18 1 0.19 -0.32 -0.05 -0.14 -0.03 0.01 -0.15 0.04 -0.17 19 8 0.28 -0.05 0.06 -0.15 -0.01 -0.01 0.09 0.02 0.05 20 8 -0.28 -0.05 -0.06 -0.14 0.01 -0.01 0.09 -0.02 0.05 21 6 0.00 0.06 0.00 -0.11 0.00 0.04 0.03 0.00 -0.03 22 1 0.00 -0.05 0.00 -0.03 0.00 0.02 -0.09 0.00 0.00 23 1 0.00 0.33 0.00 -0.11 0.00 0.11 0.04 0.00 -0.15 10 11 12 A A A Frequencies -- 489.6076 560.0676 599.1678 Red. masses -- 4.8855 3.9242 3.7759 Frc consts -- 0.6900 0.7252 0.7987 IR Inten -- 2.9512 3.3948 0.2152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.20 0.23 0.13 0.05 0.01 -0.07 0.18 2 6 0.09 0.05 -0.02 0.00 0.02 -0.14 -0.11 -0.01 0.01 3 6 -0.09 0.05 0.02 0.00 0.01 0.14 0.11 -0.06 -0.02 4 6 0.11 0.07 0.20 -0.23 0.13 -0.05 -0.03 -0.07 -0.16 5 1 -0.23 0.00 -0.34 0.46 0.04 0.17 0.12 0.02 0.34 6 1 -0.02 0.04 0.09 -0.03 0.03 0.08 0.02 -0.01 -0.04 7 1 0.02 0.04 -0.09 0.03 0.03 -0.08 -0.02 -0.05 0.03 8 1 0.23 0.00 0.34 -0.46 0.04 -0.17 -0.13 0.05 -0.33 9 6 -0.02 -0.15 0.08 -0.03 -0.12 0.15 0.02 0.06 -0.06 10 1 0.05 -0.13 0.01 -0.08 -0.07 0.24 -0.15 0.04 0.11 11 1 0.00 -0.13 0.15 -0.07 -0.07 0.11 -0.06 0.08 -0.26 12 6 0.02 -0.15 -0.08 0.03 -0.12 -0.15 -0.01 0.07 0.03 13 1 -0.05 -0.13 -0.02 0.08 -0.07 -0.24 0.17 0.02 -0.14 14 1 0.00 -0.13 -0.15 0.07 -0.07 -0.12 0.07 0.07 0.26 15 6 0.19 -0.01 0.17 -0.02 0.02 0.02 0.19 -0.01 0.17 16 1 0.22 -0.04 0.20 0.10 -0.06 0.10 0.27 -0.08 0.24 17 6 -0.19 -0.01 -0.17 0.02 0.02 -0.02 -0.18 -0.01 -0.16 18 1 -0.22 -0.04 -0.20 -0.10 -0.06 -0.10 -0.25 -0.08 -0.22 19 8 0.06 0.05 0.07 -0.01 -0.01 0.01 0.03 0.05 0.06 20 8 -0.06 0.05 -0.07 0.01 -0.01 -0.01 -0.03 0.05 -0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 23 1 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 602.5147 737.6687 752.7192 Red. masses -- 5.9189 1.3843 6.8614 Frc consts -- 1.2660 0.4438 2.2905 IR Inten -- 0.2136 29.5574 0.8271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 0.16 -0.06 -0.01 -0.07 -0.02 0.00 -0.04 2 6 0.02 0.33 -0.01 0.02 0.06 0.01 0.01 0.01 0.00 3 6 -0.01 -0.32 -0.01 0.02 -0.06 0.01 0.00 -0.01 0.00 4 6 -0.15 -0.01 0.20 -0.06 0.01 -0.07 -0.02 0.00 -0.04 5 1 -0.08 -0.23 0.02 0.41 0.04 0.34 0.25 0.04 0.21 6 1 0.00 0.32 -0.06 0.33 0.10 0.19 0.12 0.02 0.07 7 1 0.01 -0.32 -0.07 0.33 -0.10 0.19 0.12 -0.02 0.07 8 1 -0.05 0.22 0.10 0.40 -0.04 0.34 0.25 -0.04 0.21 9 6 0.04 -0.06 -0.21 0.00 0.00 0.03 -0.01 0.00 0.01 10 1 0.13 0.12 -0.21 -0.03 -0.02 0.05 0.00 0.01 0.01 11 1 0.09 0.04 0.03 -0.02 0.02 0.02 0.00 -0.02 0.01 12 6 0.05 0.04 -0.22 0.00 0.00 0.04 -0.01 0.00 0.01 13 1 0.09 -0.12 -0.18 -0.03 0.02 0.06 -0.01 -0.01 0.01 14 1 0.08 -0.06 -0.03 -0.02 -0.02 0.02 0.00 0.02 0.01 15 6 0.04 0.01 0.07 0.00 -0.03 -0.03 -0.10 -0.04 0.09 16 1 0.12 0.05 0.07 -0.17 0.02 -0.11 0.12 0.22 -0.04 17 6 0.08 -0.01 0.11 0.00 0.03 -0.04 -0.10 0.04 0.09 18 1 0.18 -0.03 0.12 -0.17 -0.02 -0.10 0.12 -0.22 -0.05 19 8 0.01 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.40 0.01 20 8 0.01 0.00 -0.01 0.00 0.04 0.00 0.00 -0.40 0.01 21 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.13 0.00 -0.16 22 1 0.02 0.00 -0.01 -0.04 0.00 0.02 0.34 0.00 -0.25 23 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.15 0.00 -0.05 16 17 18 A A A Frequencies -- 814.3248 825.4372 841.3395 Red. masses -- 3.0271 1.5058 1.7539 Frc consts -- 1.1827 0.6045 0.7315 IR Inten -- 2.5144 2.6596 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.00 0.04 0.00 0.01 -0.05 -0.01 0.03 2 6 -0.03 0.08 -0.01 -0.01 0.08 -0.03 -0.02 -0.06 0.03 3 6 0.03 0.08 0.01 -0.01 -0.08 -0.03 -0.02 0.06 0.03 4 6 0.08 -0.05 0.00 0.04 0.00 0.01 -0.05 0.01 0.03 5 1 0.08 -0.01 0.16 -0.14 -0.10 -0.21 0.02 0.01 0.11 6 1 0.47 0.14 0.23 -0.01 0.08 -0.11 -0.04 -0.06 0.15 7 1 -0.47 0.14 -0.23 -0.02 -0.07 -0.11 -0.04 0.06 0.15 8 1 -0.07 -0.01 -0.16 -0.14 0.10 -0.22 0.02 -0.01 0.11 9 6 0.03 -0.02 0.03 0.04 -0.07 0.07 0.10 0.10 -0.07 10 1 -0.07 -0.03 0.13 -0.19 -0.25 0.23 -0.24 -0.22 0.13 11 1 -0.02 -0.04 -0.13 -0.13 0.13 -0.15 -0.13 0.40 -0.35 12 6 -0.03 -0.02 -0.03 0.04 0.07 0.07 0.10 -0.10 -0.07 13 1 0.07 -0.03 -0.13 -0.19 0.24 0.23 -0.24 0.21 0.13 14 1 0.02 -0.04 0.13 -0.13 -0.13 -0.15 -0.13 -0.40 -0.35 15 6 -0.09 0.15 0.07 0.01 -0.04 -0.02 0.00 0.00 -0.01 16 1 0.09 0.05 0.19 -0.31 0.17 -0.23 0.05 -0.05 0.04 17 6 0.09 0.15 -0.07 0.01 0.04 -0.02 0.00 0.00 -0.01 18 1 -0.08 0.06 -0.18 -0.30 -0.16 -0.23 0.05 0.05 0.04 19 8 0.09 -0.11 -0.07 -0.01 0.02 0.00 0.00 0.00 0.00 20 8 -0.09 -0.11 0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 21 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 860.0194 876.6337 903.5206 Red. masses -- 1.3232 2.1608 2.0683 Frc consts -- 0.5766 0.9784 0.9948 IR Inten -- 4.2515 3.4666 18.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.10 0.02 0.00 -0.01 0.03 0.05 2 6 0.00 -0.03 0.04 0.01 -0.04 0.00 0.01 -0.10 0.05 3 6 0.00 0.03 0.04 -0.01 -0.04 0.00 -0.01 -0.10 -0.05 4 6 0.02 0.01 0.03 -0.10 0.02 0.00 0.01 0.03 -0.05 5 1 -0.24 -0.02 -0.17 -0.18 -0.09 -0.32 -0.16 0.15 0.02 6 1 0.30 0.01 0.29 -0.35 -0.09 -0.22 -0.16 -0.12 0.04 7 1 0.30 -0.01 0.29 0.36 -0.09 0.22 0.14 -0.12 -0.05 8 1 -0.24 0.01 -0.17 0.17 -0.09 0.31 0.17 0.15 -0.01 9 6 -0.02 0.07 -0.05 -0.02 0.02 -0.11 -0.04 0.03 0.10 10 1 0.09 0.16 -0.12 0.07 -0.03 -0.23 -0.01 0.12 0.12 11 1 0.07 -0.03 0.06 0.04 -0.03 0.01 -0.05 0.15 0.21 12 6 -0.02 -0.07 -0.06 0.02 0.02 0.11 0.04 0.03 -0.10 13 1 0.09 -0.16 -0.13 -0.07 -0.03 0.23 0.01 0.13 -0.12 14 1 0.07 0.03 0.06 -0.04 -0.04 -0.01 0.05 0.16 -0.21 15 6 0.02 -0.04 -0.01 -0.05 0.11 0.08 0.07 0.05 0.02 16 1 -0.30 0.17 -0.23 0.12 -0.04 0.23 -0.30 0.32 -0.24 17 6 0.02 0.04 -0.01 0.05 0.11 -0.08 -0.07 0.05 -0.02 18 1 -0.30 -0.16 -0.22 -0.12 -0.04 -0.23 0.31 0.32 0.24 19 8 -0.01 0.01 0.00 0.04 -0.03 -0.02 0.07 -0.04 -0.05 20 8 -0.01 -0.01 0.00 -0.04 -0.03 0.02 -0.07 -0.03 0.05 21 6 -0.01 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 22 1 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 23 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.12 0.00 22 23 24 A A A Frequencies -- 932.7402 954.3005 965.1227 Red. masses -- 1.9031 2.2438 1.8870 Frc consts -- 0.9755 1.2040 1.0356 IR Inten -- 28.0187 19.2419 20.0328 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.03 0.00 0.07 -0.04 0.04 -0.11 2 6 -0.02 0.07 -0.06 0.01 -0.01 0.02 0.01 -0.10 0.02 3 6 0.02 0.07 0.06 -0.01 -0.01 -0.02 -0.01 -0.10 -0.03 4 6 -0.03 -0.02 0.02 -0.03 0.00 -0.07 0.04 0.04 0.11 5 1 0.19 -0.15 0.01 -0.39 0.01 -0.27 0.43 0.14 0.35 6 1 -0.13 0.05 -0.20 0.12 0.00 0.10 -0.07 -0.11 0.05 7 1 0.12 0.06 0.19 -0.10 0.00 -0.09 0.09 -0.11 -0.04 8 1 -0.19 -0.15 0.00 0.39 0.01 0.26 -0.44 0.15 -0.36 9 6 0.03 -0.02 -0.07 0.00 0.00 0.04 -0.03 0.03 -0.04 10 1 0.02 -0.11 -0.10 -0.01 0.04 0.08 0.04 0.08 -0.10 11 1 0.03 -0.14 -0.18 -0.02 0.05 0.03 0.01 0.08 0.12 12 6 -0.03 -0.02 0.06 0.00 0.00 -0.04 0.03 0.04 0.04 13 1 -0.01 -0.11 0.10 0.01 0.04 -0.08 -0.04 0.09 0.10 14 1 -0.03 -0.14 0.18 0.02 0.05 -0.03 -0.02 0.08 -0.12 15 6 0.10 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.02 0.01 16 1 -0.14 0.34 -0.30 0.37 0.01 0.05 0.23 -0.01 0.08 17 6 -0.10 0.00 0.03 0.00 0.00 0.02 0.01 0.03 -0.02 18 1 0.14 0.33 0.30 -0.37 0.02 -0.05 -0.22 0.02 -0.07 19 8 0.04 -0.07 -0.02 -0.04 -0.10 0.04 -0.01 -0.05 0.02 20 8 -0.04 -0.07 0.02 0.04 -0.10 -0.04 0.01 -0.05 -0.02 21 6 0.00 0.09 0.00 0.00 0.24 0.00 0.00 0.10 0.00 22 1 0.00 0.12 0.00 0.00 0.07 0.00 0.00 0.03 0.00 23 1 0.00 0.28 0.00 0.00 0.32 0.00 0.00 0.14 0.00 25 26 27 A A A Frequencies -- 972.8221 1002.6054 1019.5981 Red. masses -- 1.3901 2.5297 3.1426 Frc consts -- 0.7751 1.4982 1.9248 IR Inten -- 4.3395 15.4109 21.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.05 -0.06 -0.10 -0.06 0.05 2 6 0.03 -0.01 0.04 0.00 0.08 0.06 0.06 -0.11 0.02 3 6 0.03 0.00 0.04 0.01 -0.09 0.06 0.06 0.10 0.02 4 6 -0.01 -0.01 -0.02 0.05 -0.05 -0.06 -0.10 0.06 0.05 5 1 0.11 0.06 0.11 0.11 0.03 -0.03 0.00 0.00 0.18 6 1 -0.36 -0.05 -0.10 -0.52 0.04 0.06 0.07 -0.13 -0.24 7 1 -0.37 0.05 -0.11 -0.53 -0.04 0.05 0.05 0.13 -0.26 8 1 0.11 -0.05 0.10 0.12 -0.03 -0.03 0.01 0.00 0.19 9 6 0.00 0.03 -0.02 -0.01 0.10 0.00 0.02 -0.11 -0.04 10 1 0.01 0.11 0.01 0.01 0.25 0.05 0.04 -0.11 -0.07 11 1 0.02 0.00 0.01 0.02 0.11 0.09 0.03 -0.27 -0.18 12 6 0.00 -0.03 -0.01 -0.01 -0.09 0.00 0.02 0.11 -0.04 13 1 0.01 -0.10 0.02 0.01 -0.24 0.05 0.04 0.12 -0.06 14 1 0.02 0.00 0.00 0.02 -0.11 0.09 0.03 0.27 -0.18 15 6 -0.03 0.07 0.06 0.10 -0.05 -0.09 0.10 0.04 -0.06 16 1 -0.19 0.44 -0.23 0.00 -0.17 -0.05 0.04 0.24 -0.22 17 6 -0.03 -0.06 0.06 0.10 0.05 -0.09 0.10 -0.04 -0.07 18 1 -0.21 -0.45 -0.24 0.01 0.17 -0.04 0.04 -0.24 -0.22 19 8 0.03 -0.04 -0.02 -0.04 0.07 0.01 -0.01 0.07 -0.02 20 8 0.03 0.03 -0.02 -0.04 -0.07 0.01 -0.01 -0.07 -0.02 21 6 0.02 0.00 -0.03 -0.10 0.00 0.11 -0.16 0.00 0.18 22 1 0.04 0.00 -0.03 -0.11 0.00 0.11 -0.14 0.00 0.17 23 1 0.02 0.00 -0.02 -0.10 0.00 0.11 -0.16 0.00 0.18 28 29 30 A A A Frequencies -- 1029.3270 1055.0216 1062.3366 Red. masses -- 1.7613 1.9280 2.2716 Frc consts -- 1.0995 1.2644 1.5104 IR Inten -- 9.0188 5.5232 75.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.06 0.03 0.01 -0.06 0.03 0.03 -0.01 2 6 -0.05 -0.09 -0.04 0.07 -0.03 0.06 -0.05 0.04 -0.08 3 6 0.05 -0.09 0.04 -0.07 -0.03 -0.06 -0.05 -0.04 -0.07 4 6 -0.07 0.06 0.06 -0.03 0.01 0.06 0.03 -0.03 -0.01 5 1 -0.06 -0.02 -0.22 0.04 -0.01 -0.07 -0.03 0.01 -0.09 6 1 0.52 -0.01 0.35 -0.17 -0.06 -0.03 0.26 0.09 0.17 7 1 -0.51 -0.01 -0.34 0.18 -0.06 0.04 0.23 -0.09 0.16 8 1 0.05 -0.02 0.22 -0.04 -0.01 0.06 -0.03 -0.01 -0.09 9 6 0.03 0.04 -0.08 0.16 0.02 0.02 -0.02 0.07 0.05 10 1 -0.01 0.05 -0.03 -0.23 -0.04 0.40 -0.01 -0.07 -0.03 11 1 0.03 0.02 -0.09 -0.05 0.14 -0.42 -0.04 0.22 0.17 12 6 -0.03 0.04 0.08 -0.16 0.01 -0.01 -0.01 -0.07 0.05 13 1 0.01 0.05 0.03 0.23 -0.04 -0.40 -0.02 0.08 -0.01 14 1 -0.03 0.02 0.09 0.05 0.13 0.42 -0.04 -0.23 0.15 15 6 0.04 -0.02 0.00 -0.02 0.01 0.02 -0.02 0.11 0.01 16 1 -0.10 0.03 -0.07 -0.05 0.03 0.00 0.36 0.32 -0.05 17 6 -0.04 -0.02 0.01 0.02 0.00 -0.02 -0.03 -0.11 0.01 18 1 0.09 0.05 0.08 0.07 0.01 0.00 0.36 -0.32 -0.05 19 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.06 0.02 -0.05 20 8 -0.01 0.02 0.01 0.01 0.00 -0.01 0.06 -0.02 -0.05 21 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.11 0.00 0.14 22 1 0.00 0.02 0.00 0.00 -0.04 0.00 -0.10 0.00 0.13 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.10 0.00 0.09 31 32 33 A A A Frequencies -- 1117.6381 1130.1855 1158.2660 Red. masses -- 1.7715 2.5626 1.2654 Frc consts -- 1.3037 1.9286 1.0002 IR Inten -- 9.2204 5.1372 0.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.04 -0.01 0.00 0.00 -0.02 0.04 0.02 2 6 0.05 -0.02 -0.07 -0.02 0.01 -0.02 0.06 -0.04 -0.06 3 6 0.05 0.02 -0.07 0.01 0.01 0.02 -0.05 -0.04 0.06 4 6 -0.05 0.08 0.04 0.01 0.00 0.00 0.02 0.04 -0.02 5 1 0.11 -0.41 -0.07 -0.01 0.01 0.01 -0.17 0.35 0.14 6 1 0.11 -0.04 -0.39 0.07 0.02 0.00 0.28 -0.05 -0.47 7 1 0.11 0.04 -0.38 -0.07 0.02 0.00 -0.28 -0.06 0.47 8 1 0.11 0.42 -0.07 0.00 0.00 -0.01 0.16 0.34 -0.14 9 6 -0.01 0.11 0.05 -0.02 0.00 -0.01 0.02 -0.01 -0.02 10 1 -0.01 0.26 0.12 0.02 0.00 -0.05 -0.01 -0.12 -0.04 11 1 0.00 0.13 0.10 0.01 -0.04 0.04 0.01 -0.05 -0.07 12 6 -0.01 -0.11 0.05 0.02 0.00 0.01 -0.02 -0.01 0.02 13 1 -0.01 -0.26 0.12 -0.02 0.01 0.05 0.01 -0.11 0.03 14 1 0.00 -0.14 0.10 -0.01 -0.04 -0.03 -0.01 -0.06 0.08 15 6 0.01 -0.01 0.00 -0.10 -0.02 0.19 0.00 0.00 -0.01 16 1 -0.04 -0.03 0.00 -0.58 0.23 -0.08 0.01 0.00 0.00 17 6 0.02 0.01 -0.01 0.10 -0.02 -0.19 0.00 0.00 0.00 18 1 -0.04 0.03 0.00 0.58 0.23 0.08 -0.01 -0.01 0.00 19 8 -0.01 0.00 0.01 -0.08 -0.03 0.08 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 0.08 -0.03 -0.08 0.00 0.00 0.01 21 6 0.01 0.00 -0.02 0.00 0.10 0.00 -0.01 0.00 -0.01 22 1 0.02 0.00 -0.02 0.00 -0.17 0.00 0.03 -0.01 -0.02 23 1 0.00 0.00 0.02 0.00 -0.16 0.00 -0.01 0.01 0.04 34 35 36 A A A Frequencies -- 1158.4406 1177.9622 1203.9810 Red. masses -- 1.5423 1.1262 1.9856 Frc consts -- 1.2195 0.9207 1.6958 IR Inten -- 21.1305 35.0577 236.6563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.02 0.01 -0.01 -0.02 0.01 0.00 3 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 5 1 -0.02 0.07 0.02 -0.19 0.43 0.16 -0.11 0.23 0.08 6 1 0.01 0.01 0.01 0.14 -0.01 -0.32 0.08 0.00 -0.18 7 1 0.05 0.00 -0.06 0.14 0.01 -0.32 0.08 0.00 -0.18 8 1 -0.05 -0.12 0.04 -0.19 -0.43 0.16 -0.11 -0.23 0.08 9 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 0.00 -0.01 10 1 0.02 -0.06 -0.05 0.01 -0.01 -0.04 -0.07 0.32 0.25 11 1 -0.02 0.07 0.05 -0.04 0.26 0.18 0.02 -0.05 -0.06 12 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 13 1 0.01 0.07 -0.06 0.01 0.01 -0.04 -0.07 -0.32 0.25 14 1 -0.02 -0.07 0.04 -0.04 -0.26 0.18 0.02 0.05 -0.06 15 6 0.04 0.02 -0.02 0.03 0.00 -0.01 -0.07 -0.07 0.05 16 1 0.04 0.04 -0.03 -0.02 0.01 -0.03 -0.26 -0.23 0.12 17 6 0.04 -0.02 -0.02 0.03 0.00 -0.01 -0.07 0.07 0.05 18 1 0.04 -0.04 -0.03 -0.02 -0.01 -0.03 -0.25 0.23 0.12 19 8 0.01 -0.01 0.06 -0.03 0.00 0.01 0.11 0.01 -0.08 20 8 0.01 0.01 0.06 -0.03 0.00 0.01 0.11 -0.01 -0.08 21 6 -0.12 0.00 -0.14 0.05 0.00 0.00 -0.12 0.00 0.06 22 1 0.57 0.00 -0.32 -0.11 0.00 0.05 0.13 0.00 -0.02 23 1 -0.21 0.00 0.64 0.06 0.00 -0.13 -0.13 0.00 0.21 37 38 39 A A A Frequencies -- 1214.7981 1238.3666 1295.7773 Red. masses -- 1.0635 1.2565 1.8613 Frc consts -- 0.9247 1.1353 1.8413 IR Inten -- 0.0497 32.5265 3.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 0.06 0.05 2 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.05 0.02 -0.11 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.06 -0.02 -0.10 4 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.06 0.04 5 1 0.00 0.00 0.00 -0.07 0.14 0.04 -0.10 0.17 0.09 6 1 0.00 0.00 0.01 0.09 0.03 0.02 -0.11 0.02 0.12 7 1 0.00 0.00 -0.01 0.09 -0.03 0.02 -0.10 -0.02 0.09 8 1 0.00 0.00 0.00 -0.07 -0.14 0.04 -0.10 -0.18 0.09 9 6 0.00 0.00 0.00 0.04 0.01 0.01 0.01 0.10 0.08 10 1 -0.01 0.01 0.00 -0.08 0.37 0.32 0.06 -0.36 -0.23 11 1 0.00 -0.02 0.00 0.06 -0.26 -0.24 0.04 -0.24 -0.23 12 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.02 -0.10 0.07 13 1 0.01 0.01 -0.01 -0.08 -0.37 0.32 0.05 0.10 -0.12 14 1 0.00 -0.02 0.00 0.05 0.26 -0.24 0.07 0.47 -0.31 15 6 0.01 0.00 0.00 0.01 0.02 -0.03 0.02 0.01 0.02 16 1 -0.04 -0.05 0.02 0.23 0.15 -0.07 -0.22 -0.11 0.06 17 6 -0.01 0.00 0.00 0.01 -0.02 -0.03 0.03 -0.02 0.01 18 1 0.04 -0.05 -0.02 0.23 -0.15 -0.07 -0.23 0.12 0.06 19 8 -0.03 0.02 -0.02 -0.04 -0.01 0.04 0.00 0.01 -0.01 20 8 0.03 0.02 0.02 -0.04 0.01 0.04 0.00 -0.01 -0.01 21 6 0.00 -0.03 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.71 0.00 0.03 0.00 -0.05 0.01 0.01 -0.03 40 41 42 A A A Frequencies -- 1296.4970 1309.8807 1366.4691 Red. masses -- 1.1088 1.2534 1.3138 Frc consts -- 1.0981 1.2671 1.4453 IR Inten -- 2.0563 0.0404 0.6695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 3 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 -0.03 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.04 -0.02 5 1 -0.03 0.05 0.01 -0.01 0.02 0.00 0.11 -0.24 -0.09 6 1 -0.01 0.00 -0.03 0.00 0.00 0.01 0.16 0.01 -0.28 7 1 -0.02 -0.01 0.07 0.00 0.00 -0.01 -0.16 0.01 0.28 8 1 0.00 0.00 0.02 0.01 0.02 0.00 -0.11 -0.24 0.09 9 6 -0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.08 -0.06 10 1 -0.01 0.45 0.18 -0.01 0.02 0.01 -0.06 0.26 0.20 11 1 0.07 -0.47 -0.20 0.01 -0.01 0.00 -0.04 0.34 0.26 12 6 0.05 -0.02 0.03 0.00 0.00 0.00 -0.01 -0.08 0.06 13 1 0.03 0.53 -0.23 0.01 0.01 -0.01 0.06 0.26 -0.20 14 1 -0.06 -0.36 0.11 -0.01 -0.01 0.00 0.04 0.34 -0.26 15 6 0.01 0.00 0.00 -0.05 -0.06 0.04 0.00 0.00 0.00 16 1 -0.05 -0.03 0.01 0.42 0.45 -0.21 0.00 0.01 -0.01 17 6 0.00 0.00 0.01 0.05 -0.06 -0.04 0.00 0.00 0.00 18 1 -0.02 0.00 0.01 -0.42 0.45 0.21 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 23 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1393.2193 1400.8775 1453.7123 Red. masses -- 1.6259 2.0994 1.8690 Frc consts -- 1.8595 2.4274 2.3271 IR Inten -- 3.1434 70.3606 12.1768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 0.02 0.00 0.04 0.01 -0.04 2 6 -0.05 -0.03 0.10 -0.01 -0.02 -0.02 -0.09 0.04 0.12 3 6 0.05 -0.03 -0.10 -0.01 0.02 -0.03 -0.09 -0.04 0.12 4 6 0.01 0.05 0.00 0.00 -0.02 0.00 0.04 -0.01 -0.04 5 1 0.20 -0.35 -0.15 0.04 -0.05 -0.01 0.09 -0.09 -0.09 6 1 0.22 -0.05 -0.32 0.03 0.00 0.20 0.26 0.04 -0.44 7 1 -0.22 -0.05 0.32 0.03 0.00 0.20 0.26 -0.03 -0.44 8 1 -0.20 -0.35 0.15 0.04 0.05 -0.01 0.09 0.09 -0.09 9 6 -0.02 0.05 0.10 0.01 -0.06 -0.01 0.01 0.07 0.00 10 1 0.06 -0.19 -0.12 -0.03 0.20 0.16 0.04 -0.16 -0.16 11 1 0.00 -0.23 -0.15 -0.03 0.14 0.10 0.04 -0.21 -0.23 12 6 0.02 0.05 -0.10 0.01 0.06 -0.01 0.01 -0.07 0.00 13 1 -0.06 -0.19 0.12 -0.03 -0.20 0.16 0.04 0.16 -0.16 14 1 0.00 -0.23 0.14 -0.03 -0.15 0.10 0.04 0.21 -0.23 15 6 0.00 0.00 0.00 0.06 0.19 0.00 0.01 0.08 -0.01 16 1 0.03 0.00 0.01 -0.46 -0.23 0.21 -0.10 -0.06 0.08 17 6 0.00 0.00 0.00 0.06 -0.19 0.00 0.01 -0.08 -0.01 18 1 -0.03 0.00 -0.01 -0.46 0.23 0.21 -0.10 0.07 0.08 19 8 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.00 21 6 0.00 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 22 1 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1460.2254 1516.3205 1538.8943 Red. masses -- 1.3244 1.3410 1.1648 Frc consts -- 1.6638 1.8166 1.6252 IR Inten -- 4.9637 2.3841 2.3001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 -0.05 0.01 -0.05 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 0.04 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.04 0.02 -0.04 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.05 -0.04 0.05 0.01 0.05 0.00 5 1 0.00 0.01 0.01 -0.05 0.19 0.03 -0.05 0.05 0.04 6 1 -0.01 0.00 0.00 0.05 0.03 -0.09 -0.03 0.01 0.01 7 1 0.01 0.00 0.00 -0.06 0.03 0.09 -0.03 -0.01 0.01 8 1 0.00 0.01 -0.01 0.05 0.19 -0.03 -0.05 -0.04 0.04 9 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.01 0.04 -0.05 10 1 0.01 0.01 0.00 0.33 0.24 -0.21 -0.34 -0.25 0.22 11 1 -0.01 0.03 0.01 -0.25 0.27 -0.30 0.25 -0.24 0.36 12 6 0.00 0.00 0.00 0.01 -0.05 -0.04 0.01 -0.04 -0.05 13 1 -0.01 0.01 0.00 -0.33 0.24 0.21 -0.34 0.25 0.22 14 1 0.01 0.04 -0.01 0.25 0.27 0.30 0.25 0.24 0.35 15 6 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 16 1 -0.11 -0.13 0.05 0.00 0.01 0.00 -0.01 -0.01 0.01 17 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.10 -0.13 -0.05 0.00 0.01 0.00 -0.01 0.01 0.01 19 8 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.04 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.12 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 22 1 0.00 -0.71 0.00 0.00 0.00 0.00 0.12 0.00 -0.04 23 1 0.00 -0.64 0.00 0.00 0.02 0.00 0.01 0.00 -0.12 49 50 51 A A A Frequencies -- 1540.7739 1573.5522 1580.8567 Red. masses -- 1.9603 3.3724 1.0955 Frc consts -- 2.7419 4.9198 1.6131 IR Inten -- 0.6586 1.2203 6.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.09 -0.05 0.31 0.03 0.00 0.00 0.00 2 6 0.08 -0.05 -0.10 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 -0.08 -0.05 0.10 0.00 0.08 0.00 0.00 0.00 0.00 4 6 0.10 0.07 -0.09 -0.05 -0.31 0.03 0.00 0.00 0.00 5 1 0.09 -0.33 -0.05 0.26 -0.26 -0.19 0.00 0.00 0.00 6 1 -0.10 -0.06 0.18 0.19 -0.08 -0.16 0.00 0.00 0.00 7 1 0.10 -0.06 -0.18 0.19 0.08 -0.16 0.00 0.00 0.00 8 1 -0.09 -0.33 0.05 0.26 0.27 -0.19 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.01 -0.01 -0.03 0.00 0.01 -0.01 10 1 0.25 0.17 -0.19 -0.19 -0.06 0.16 -0.06 -0.04 0.05 11 1 -0.17 0.12 -0.35 0.12 -0.07 0.23 0.05 -0.06 0.06 12 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 0.00 -0.01 -0.01 13 1 -0.25 0.17 0.19 -0.19 0.06 0.16 -0.06 0.04 0.05 14 1 0.17 0.13 0.35 0.12 0.07 0.23 0.05 0.06 0.06 15 6 -0.01 0.00 0.00 0.01 -0.06 0.01 -0.01 0.00 0.00 16 1 0.02 0.00 0.01 -0.02 0.04 -0.08 0.00 0.00 0.01 17 6 0.01 0.00 0.00 0.01 0.06 0.01 -0.01 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.02 -0.04 -0.08 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 -0.06 22 1 0.00 -0.01 0.00 0.06 0.00 -0.01 -0.68 0.00 0.17 23 1 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 0.68 52 53 54 A A A Frequencies -- 3020.7210 3022.0595 3039.5051 Red. masses -- 1.0624 1.0713 1.0675 Frc consts -- 5.7118 5.7645 5.8108 IR Inten -- 85.1478 22.1042 75.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 10 1 -0.02 0.01 -0.01 -0.49 0.22 -0.44 0.46 -0.20 0.41 11 1 0.05 0.02 -0.02 0.16 0.05 -0.04 -0.22 -0.08 0.07 12 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 13 1 -0.01 0.00 0.00 0.48 0.21 0.42 0.48 0.21 0.42 14 1 0.05 -0.02 -0.02 -0.15 0.05 0.04 -0.23 0.08 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.27 0.00 0.89 0.00 0.00 -0.01 0.01 0.00 0.05 23 1 -0.34 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3067.3082 3079.7579 3086.4406 Red. masses -- 1.0926 1.1048 1.0981 Frc consts -- 6.0568 6.1738 6.1633 IR Inten -- 7.4543 109.8781 17.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 -0.02 0.01 0.02 0.00 0.00 -0.06 -0.01 0.00 10 1 0.10 -0.06 0.11 -0.04 0.02 -0.05 0.15 -0.08 0.15 11 1 0.61 0.25 -0.22 -0.19 -0.08 0.07 0.54 0.22 -0.20 12 6 0.06 -0.02 -0.01 0.02 0.00 0.00 -0.06 0.01 0.00 13 1 -0.10 -0.06 -0.10 -0.05 -0.02 -0.05 0.15 0.08 0.15 14 1 -0.60 0.24 0.22 -0.20 0.08 0.07 0.55 -0.22 -0.20 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.08 0.00 0.03 0.03 0.00 0.02 22 1 0.00 0.00 0.00 -0.06 0.00 -0.28 -0.04 0.00 -0.16 23 1 0.00 0.00 0.00 -0.89 0.00 -0.10 -0.28 0.00 -0.03 58 59 60 A A A Frequencies -- 3154.3576 3159.1990 3171.6937 Red. masses -- 1.0848 1.0881 1.0904 Frc consts -- 6.3595 6.3987 6.4625 IR Inten -- 12.6400 3.9839 44.5921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.03 2 6 0.00 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.04 0.00 3 6 0.00 -0.04 0.00 -0.01 -0.06 0.00 0.00 -0.04 0.00 4 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.03 -0.02 -0.03 5 1 -0.24 -0.23 0.30 0.12 0.12 -0.15 0.30 0.28 -0.37 6 1 -0.05 0.56 -0.04 0.05 -0.64 0.05 -0.04 0.43 -0.03 7 1 0.04 0.53 0.04 0.05 0.66 0.05 0.04 0.45 0.03 8 1 0.24 -0.22 -0.29 0.14 -0.14 -0.18 -0.30 0.28 0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3187.5796 3234.8199 3250.1065 Red. masses -- 1.0975 1.0898 1.0976 Frc consts -- 6.5701 6.7190 6.8308 IR Inten -- 32.7097 4.0005 8.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.35 -0.34 0.44 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.25 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.02 0.25 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.35 0.34 0.44 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.03 0.05 0.01 -0.04 -0.05 16 1 0.00 0.00 0.00 0.11 -0.38 -0.55 -0.12 0.41 0.59 17 6 0.00 0.00 0.00 0.01 0.04 -0.05 0.01 0.04 -0.05 18 1 0.00 0.00 0.00 -0.12 -0.41 0.59 -0.11 -0.38 0.55 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.305021761.127701873.94064 X 0.99989 -0.00002 -0.01468 Y 0.00001 1.00000 -0.00063 Z 0.01468 0.00063 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09172 0.04918 0.04622 Rotational constants (GHZ): 1.91118 1.02476 0.96307 2 imaginary frequencies ignored. Zero-point vibrational energy 508998.1 (Joules/Mol) 121.65346 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 169.88 226.83 258.03 283.18 414.25 (Kelvin) 440.39 568.02 704.44 805.81 862.07 866.88 1061.34 1082.99 1171.63 1187.62 1210.50 1237.37 1261.28 1299.96 1342.00 1373.02 1388.59 1399.67 1442.52 1466.97 1480.97 1517.94 1528.46 1608.03 1626.08 1666.48 1666.74 1694.82 1732.26 1747.82 1781.73 1864.33 1865.37 1884.62 1966.04 2004.53 2015.55 2091.57 2100.94 2181.64 2214.12 2216.83 2263.99 2274.50 4346.14 4348.06 4373.16 4413.17 4431.08 4440.69 4538.41 4545.38 4563.35 4586.21 4654.18 4676.17 Zero-point correction= 0.193867 (Hartree/Particle) Thermal correction to Energy= 0.202242 Thermal correction to Enthalpy= 0.203186 Thermal correction to Gibbs Free Energy= 0.160602 Sum of electronic and zero-point Energies= -500.299070 Sum of electronic and thermal Energies= -500.290695 Sum of electronic and thermal Enthalpies= -500.289751 Sum of electronic and thermal Free Energies= -500.332335 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.909 34.166 89.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.523 Vibrational 125.131 28.204 19.135 Vibration 1 0.608 1.934 3.132 Vibration 2 0.621 1.894 2.578 Vibration 3 0.629 1.868 2.335 Vibration 4 0.636 1.844 2.163 Vibration 5 0.685 1.696 1.486 Vibration 6 0.696 1.662 1.383 Vibration 7 0.762 1.481 0.982 Vibration 8 0.845 1.273 0.685 Vibration 9 0.916 1.118 0.524 Vibration 10 0.957 1.034 0.451 Vibration 11 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.134361D-73 -73.871726 -170.095936 Total V=0 0.199881D+16 15.300771 35.231327 Vib (Bot) 0.288415D-87 -87.539982 -201.568257 Vib (Bot) 1 0.173153D+01 0.238429 0.549003 Vib (Bot) 2 0.128324D+01 0.108307 0.249387 Vib (Bot) 3 0.112019D+01 0.049293 0.113502 Vib (Bot) 4 0.101430D+01 0.006167 0.014199 Vib (Bot) 5 0.664936D+00 -0.177220 -0.408065 Vib (Bot) 6 0.619175D+00 -0.208187 -0.479367 Vib (Bot) 7 0.453179D+00 -0.343730 -0.791468 Vib (Bot) 8 0.338767D+00 -0.470099 -1.082443 Vib (Bot) 9 0.277488D+00 -0.556755 -1.281976 Vib (Bot) 10 0.249425D+00 -0.603060 -1.388596 Vib (Bot) 11 0.247186D+00 -0.606975 -1.397613 Vib (V=0) 0.429058D+02 1.632516 3.759006 Vib (V=0) 1 0.230227D+01 0.362156 0.833896 Vib (V=0) 2 0.187721D+01 0.273512 0.629785 Vib (V=0) 3 0.172672D+01 0.237221 0.546222 Vib (V=0) 4 0.163084D+01 0.212412 0.489097 Vib (V=0) 5 0.133195D+01 0.124488 0.286644 Vib (V=0) 6 0.129585D+01 0.112555 0.259167 Vib (V=0) 7 0.117481D+01 0.069968 0.161108 Vib (V=0) 8 0.110396D+01 0.042952 0.098900 Vib (V=0) 9 0.107184D+01 0.030130 0.069376 Vib (V=0) 10 0.105876D+01 0.024798 0.057099 Vib (V=0) 11 0.105776D+01 0.024389 0.056158 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.631940D+06 5.800676 13.356550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003572 0.000024174 0.000012824 2 6 -0.016142128 -0.005706728 -0.009857987 3 6 -0.016136772 0.005735903 -0.009824567 4 6 -0.000008003 -0.000022298 0.000018354 5 1 -0.000001097 -0.000006080 -0.000004510 6 1 -0.000001339 0.000000930 0.000007625 7 1 0.000000712 -0.000000550 0.000004622 8 1 -0.000000252 0.000004252 -0.000003519 9 6 -0.000007362 0.000006082 -0.000000779 10 1 -0.000002706 -0.000003235 0.000002885 11 1 -0.000008087 0.000003332 -0.000006736 12 6 0.000000273 -0.000008866 0.000003464 13 1 0.000000471 0.000002125 -0.000001064 14 1 -0.000000119 0.000002440 -0.000001155 15 6 0.016167451 -0.005753402 0.009812978 16 1 -0.000005166 -0.000001385 -0.000002668 17 6 0.016147631 0.005715895 0.009851861 18 1 0.000001979 -0.000000186 -0.000006616 19 8 -0.000006584 0.000006774 -0.000001894 20 8 0.000010162 -0.000001011 -0.000005215 21 6 -0.000015117 -0.000002382 0.000009602 22 1 0.000007642 0.000000553 -0.000003277 23 1 0.000001983 0.000003663 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167451 RMS 0.004756986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013076040 RMS 0.001686044 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00151 0.00205 0.00289 0.00835 0.01052 Eigenvalues --- 0.01227 0.01356 0.01422 0.01625 0.01649 Eigenvalues --- 0.01900 0.02056 0.02192 0.02462 0.02977 Eigenvalues --- 0.03222 0.03728 0.03888 0.04146 0.04787 Eigenvalues --- 0.05005 0.05235 0.05726 0.06044 0.06294 Eigenvalues --- 0.06840 0.07056 0.07354 0.07914 0.08504 Eigenvalues --- 0.08937 0.09535 0.11574 0.11730 0.12357 Eigenvalues --- 0.13823 0.16492 0.16722 0.21202 0.21953 Eigenvalues --- 0.24787 0.25120 0.26781 0.29269 0.29683 Eigenvalues --- 0.30397 0.30999 0.31563 0.32387 0.32541 Eigenvalues --- 0.32846 0.33757 0.34365 0.35106 0.35297 Eigenvalues --- 0.35390 0.35450 0.36811 0.37182 0.37843 Eigenvalues --- 0.446071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 72.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032587 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67694 -0.00050 0.00000 -0.00005 -0.00005 2.67689 R2 2.61319 -0.00109 0.00000 0.00005 0.00005 2.61324 R3 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R4 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R5 2.87143 -0.00006 0.00000 0.00003 0.00003 2.87146 R6 4.14873 -0.01308 0.00000 0.00000 0.00000 4.14873 R7 4.79409 -0.00559 0.00000 0.00008 0.00008 4.79417 R8 2.67641 -0.00055 0.00000 -0.00006 -0.00006 2.67635 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.87112 -0.00039 0.00000 0.00000 0.00000 2.87112 R11 4.15986 -0.01239 0.00000 0.00000 0.00000 4.15986 R12 4.80120 -0.00557 0.00000 0.00018 0.00018 4.80138 R13 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R14 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 R15 2.07090 -0.00137 0.00000 0.00000 0.00000 2.07089 R16 2.94404 -0.00068 0.00000 -0.00003 -0.00003 2.94401 R17 4.35183 -0.00223 0.00000 -0.00195 -0.00195 4.34988 R18 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R19 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R20 2.04391 0.00228 0.00000 0.00001 0.00001 2.04392 R21 2.70439 0.00172 0.00000 0.00003 0.00003 2.70442 R22 2.63424 0.00078 0.00000 0.00000 0.00000 2.63424 R23 2.04405 0.00225 0.00000 0.00001 0.00001 2.04406 R24 2.63503 0.00025 0.00000 0.00002 0.00002 2.63504 R25 2.68507 0.00006 0.00000 -0.00001 -0.00001 2.68506 R26 2.68531 0.00102 0.00000 0.00005 0.00005 2.68536 R27 2.07703 -0.00132 0.00000 -0.00001 -0.00001 2.07702 R28 2.07171 0.00000 0.00000 -0.00002 -0.00002 2.07169 A1 2.05604 -0.00028 0.00000 -0.00002 -0.00002 2.05602 A2 2.10213 0.00011 0.00000 0.00008 0.00008 2.10221 A3 2.10631 0.00014 0.00000 -0.00008 -0.00008 2.10623 A4 2.06483 -0.00022 0.00000 0.00008 0.00008 2.06491 A5 2.06173 0.00025 0.00000 -0.00011 -0.00011 2.06162 A6 1.75502 -0.00026 0.00000 -0.00005 -0.00005 1.75497 A7 1.59774 -0.00099 0.00000 -0.00014 -0.00014 1.59760 A8 2.00740 -0.00024 0.00000 -0.00005 -0.00005 2.00735 A9 1.76812 0.00006 0.00000 0.00003 0.00003 1.76815 A10 1.48849 -0.00032 0.00000 0.00014 0.00014 1.48862 A11 1.70278 0.00059 0.00000 0.00017 0.00017 1.70295 A12 2.13181 0.00156 0.00000 0.00019 0.00019 2.13200 A13 2.06535 -0.00015 0.00000 0.00003 0.00003 2.06537 A14 2.06245 0.00044 0.00000 0.00014 0.00014 2.06258 A15 1.75293 -0.00042 0.00000 0.00007 0.00007 1.75300 A16 1.59611 -0.00093 0.00000 0.00019 0.00019 1.59630 A17 2.00799 -0.00057 0.00000 -0.00004 -0.00004 2.00795 A18 1.76879 0.00035 0.00000 0.00005 0.00005 1.76884 A19 1.48951 -0.00019 0.00000 -0.00001 -0.00001 1.48950 A20 1.70101 0.00059 0.00000 -0.00034 -0.00034 1.70066 A21 2.12943 0.00151 0.00000 -0.00040 -0.00040 2.12904 A22 2.05644 -0.00031 0.00000 0.00005 0.00005 2.05649 A23 2.10620 0.00013 0.00000 -0.00009 -0.00009 2.10612 A24 2.10201 0.00018 0.00000 0.00000 0.00000 2.10201 A25 1.88751 0.00002 0.00000 0.00010 0.00010 1.88761 A26 1.90885 0.00051 0.00000 -0.00012 -0.00012 1.90873 A27 1.95774 -0.00052 0.00000 -0.00002 -0.00002 1.95772 A28 1.84800 -0.00049 0.00000 0.00000 0.00000 1.84800 A29 1.90925 0.00061 0.00000 0.00005 0.00005 1.90930 A30 1.94830 -0.00012 0.00000 -0.00001 -0.00001 1.94830 A31 2.10688 -0.00096 0.00000 0.00043 0.00043 2.10731 A32 1.95775 -0.00028 0.00000 0.00005 0.00005 1.95780 A33 1.88736 -0.00017 0.00000 -0.00010 -0.00010 1.88726 A34 1.90880 0.00034 0.00000 0.00002 0.00002 1.90882 A35 1.90933 0.00030 0.00000 0.00002 0.00002 1.90936 A36 1.94826 -0.00013 0.00000 0.00000 0.00000 1.94826 A37 1.84815 -0.00005 0.00000 0.00001 0.00001 1.84816 A38 1.86356 0.00041 0.00000 0.00002 0.00002 1.86358 A39 1.91134 0.00023 0.00000 -0.00004 -0.00004 1.91130 A40 2.15061 -0.00144 0.00000 0.00000 0.00000 2.15061 A41 1.96749 -0.00047 0.00000 -0.00003 -0.00003 1.96746 A42 1.88283 -0.00061 0.00000 -0.00004 -0.00004 1.88279 A43 1.86578 0.00027 0.00000 -0.00001 -0.00001 1.86577 A44 1.91088 -0.00015 0.00000 0.00002 0.00002 1.91089 A45 2.14941 -0.00170 0.00000 -0.00005 -0.00005 2.14936 A46 1.88210 -0.00017 0.00000 0.00002 0.00002 1.88212 A47 1.96667 -0.00058 0.00000 -0.00001 -0.00001 1.96667 A48 1.87214 0.00074 0.00000 -0.00004 -0.00004 1.87210 A49 1.87199 0.00051 0.00000 0.00001 0.00001 1.87201 A50 1.86950 -0.00049 0.00000 -0.00003 -0.00003 1.86947 A51 1.92292 0.00049 0.00000 -0.00002 -0.00002 1.92290 A52 1.91324 -0.00013 0.00000 -0.00002 -0.00002 1.91322 A53 1.92266 0.00062 0.00000 -0.00003 -0.00003 1.92262 A54 1.91303 0.00006 0.00000 0.00003 0.00003 1.91306 A55 1.92180 -0.00055 0.00000 0.00007 0.00007 1.92186 A56 1.90722 -0.00189 0.00000 -0.00030 -0.00030 1.90693 D1 -3.02977 0.00019 0.00000 -0.00015 -0.00015 -3.02992 D2 0.69894 0.00063 0.00000 0.00001 0.00001 0.69895 D3 -1.12599 0.00001 0.00000 -0.00012 -0.00012 -1.12611 D4 -1.53796 -0.00070 0.00000 -0.00007 -0.00007 -1.53803 D5 -0.09336 0.00011 0.00000 -0.00029 -0.00029 -0.09365 D6 -2.64783 0.00055 0.00000 -0.00013 -0.00013 -2.64796 D7 1.81042 -0.00008 0.00000 -0.00026 -0.00026 1.81016 D8 1.39845 -0.00078 0.00000 -0.00022 -0.00022 1.39824 D9 -0.00105 -0.00018 0.00000 0.00014 0.00014 -0.00091 D10 2.93579 -0.00015 0.00000 -0.00005 -0.00005 2.93574 D11 -2.93695 -0.00010 0.00000 0.00027 0.00027 -2.93669 D12 -0.00012 -0.00006 0.00000 0.00008 0.00008 -0.00004 D13 -0.66184 -0.00037 0.00000 -0.00057 -0.00057 -0.66242 D14 1.44514 -0.00028 0.00000 -0.00058 -0.00058 1.44456 D15 -2.83319 -0.00025 0.00000 -0.00062 -0.00062 -2.83381 D16 3.04807 0.00006 0.00000 -0.00046 -0.00046 3.04761 D17 -1.12813 0.00016 0.00000 -0.00047 -0.00047 -1.12860 D18 0.87672 0.00018 0.00000 -0.00050 -0.00050 0.87622 D19 1.19328 -0.00025 0.00000 -0.00057 -0.00057 1.19271 D20 -2.98292 -0.00016 0.00000 -0.00057 -0.00057 -2.98350 D21 -0.97807 -0.00013 0.00000 -0.00061 -0.00061 -0.97868 D22 1.29011 -0.00028 0.00000 -0.00072 -0.00072 1.28939 D23 -2.88609 -0.00018 0.00000 -0.00072 -0.00072 -2.88681 D24 -0.88124 -0.00016 0.00000 -0.00076 -0.00076 -0.88200 D25 0.98635 0.00053 0.00000 0.00020 0.00020 0.98655 D26 3.02065 0.00040 0.00000 0.00023 0.00023 3.02088 D27 3.11473 0.00022 0.00000 0.00028 0.00028 3.11501 D28 -1.13416 0.00009 0.00000 0.00031 0.00031 -1.13385 D29 -1.11791 0.00016 0.00000 0.00028 0.00028 -1.11762 D30 0.91640 0.00003 0.00000 0.00031 0.00031 0.91671 D31 3.02828 0.00000 0.00000 -0.00004 -0.00004 3.02824 D32 0.09093 -0.00003 0.00000 0.00016 0.00016 0.09109 D33 -0.69698 -0.00068 0.00000 0.00016 0.00016 -0.69682 D34 2.64885 -0.00071 0.00000 0.00036 0.00036 2.64921 D35 1.12483 -0.00009 0.00000 -0.00015 -0.00015 1.12468 D36 -1.81251 -0.00012 0.00000 0.00004 0.00004 -1.81247 D37 1.53619 0.00071 0.00000 -0.00012 -0.00012 1.53607 D38 -1.40116 0.00068 0.00000 0.00007 0.00007 -1.40108 D39 -1.44712 0.00038 0.00000 -0.00083 -0.00083 -1.44795 D40 2.83129 0.00068 0.00000 -0.00082 -0.00082 2.83047 D41 0.65986 0.00083 0.00000 -0.00071 -0.00071 0.65915 D42 1.12946 -0.00016 0.00000 -0.00061 -0.00061 1.12885 D43 -0.87531 0.00015 0.00000 -0.00061 -0.00061 -0.87592 D44 -3.04674 0.00030 0.00000 -0.00050 -0.00050 -3.04724 D45 2.98424 0.00039 0.00000 -0.00074 -0.00074 2.98349 D46 0.97946 0.00069 0.00000 -0.00074 -0.00074 0.97872 D47 -1.19197 0.00084 0.00000 -0.00063 -0.00063 -1.19260 D48 2.88779 0.00008 0.00000 -0.00090 -0.00090 2.88689 D49 0.88302 0.00038 0.00000 -0.00089 -0.00089 0.88212 D50 -1.28841 0.00053 0.00000 -0.00079 -0.00079 -1.28920 D51 -0.98606 -0.00017 0.00000 0.00025 0.00025 -0.98581 D52 -3.02025 0.00020 0.00000 0.00031 0.00031 -3.01994 D53 -3.11450 0.00001 0.00000 0.00018 0.00018 -3.11432 D54 1.13450 0.00039 0.00000 0.00023 0.00023 1.13474 D55 1.11787 0.00036 0.00000 0.00032 0.00032 1.11819 D56 -0.91632 0.00073 0.00000 0.00037 0.00037 -0.91595 D57 -1.68087 -0.00025 0.00000 -0.00078 -0.00078 -1.68165 D58 2.57229 -0.00026 0.00000 -0.00084 -0.00084 2.57145 D59 0.49606 -0.00063 0.00000 -0.00089 -0.00089 0.49517 D60 0.00102 -0.00027 0.00000 0.00085 0.00085 0.00187 D61 -2.09322 -0.00009 0.00000 0.00093 0.00093 -2.09229 D62 2.15031 -0.00014 0.00000 0.00091 0.00091 2.15121 D63 2.09538 -0.00016 0.00000 0.00099 0.00099 2.09638 D64 0.00114 0.00002 0.00000 0.00107 0.00107 0.00222 D65 -2.03851 -0.00003 0.00000 0.00105 0.00105 -2.03746 D66 -2.14836 -0.00046 0.00000 0.00102 0.00102 -2.14734 D67 2.04058 -0.00027 0.00000 0.00110 0.00110 2.04169 D68 0.00093 -0.00033 0.00000 0.00108 0.00108 0.00201 D69 1.23806 -0.00026 0.00000 0.00140 0.00140 1.23945 D70 0.00000 -0.00021 0.00000 -0.00021 -0.00021 -0.00022 D71 1.89203 0.00289 0.00000 -0.00020 -0.00020 1.89183 D72 -2.05330 -0.00009 0.00000 -0.00024 -0.00024 -2.05353 D73 -1.88877 -0.00310 0.00000 -0.00036 -0.00036 -1.88914 D74 0.00326 0.00000 0.00000 -0.00035 -0.00035 0.00291 D75 2.34112 -0.00298 0.00000 -0.00039 -0.00039 2.34073 D76 2.05304 -0.00003 0.00000 -0.00027 -0.00027 2.05278 D77 -2.33811 0.00306 0.00000 -0.00025 -0.00025 -2.33836 D78 -0.00025 0.00009 0.00000 -0.00029 -0.00029 -0.00054 D79 1.84955 0.00017 0.00000 0.00009 0.00009 1.84964 D80 -2.60540 0.00309 0.00000 0.00017 0.00017 -2.60523 D81 -0.17242 -0.00010 0.00000 0.00010 0.00010 -0.17232 D82 -1.85112 -0.00011 0.00000 0.00036 0.00036 -1.85076 D83 0.17284 0.00004 0.00000 0.00037 0.00037 0.17320 D84 2.60251 -0.00319 0.00000 0.00031 0.00031 2.60282 D85 -0.27892 -0.00004 0.00000 -0.00030 -0.00030 -0.27923 D86 1.81238 0.00069 0.00000 -0.00037 -0.00037 1.81202 D87 -2.35330 0.00024 0.00000 -0.00031 -0.00031 -2.35360 D88 0.27875 0.00007 0.00000 0.00013 0.00013 0.27887 D89 -1.81273 -0.00057 0.00000 0.00018 0.00018 -1.81254 D90 2.35325 -0.00033 0.00000 0.00010 0.00010 2.35335 D91 -1.60411 -0.00039 0.00000 -0.00047 -0.00047 -1.60458 D92 0.45470 -0.00032 0.00000 -0.00053 -0.00053 0.45417 D93 2.56667 -0.00019 0.00000 -0.00047 -0.00047 2.56620 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.156708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|SL7514|02- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.1039480824,0.6955865252,-0.64 3862153|C,1.0972030915,1.3523806121,0.1056541726|C,1.1034436188,-1.352 2666064,0.0989863261|C,2.1065265813,-0.6872489127,-0.6476519978|H,2.72 39796579,1.2539229444,-1.3423522733|H,1.0214126661,2.4362355806,0.0301 408975|H,1.0306194975,-2.4357932621,0.0166197473|H,2.7285980759,-1.239 3417698,-1.3493153457|C,0.7231292177,-0.7832255292,1.4554245449|H,1.44 83505119,-1.1486487042,2.195298391|H,-0.2476306761,-1.189742154,1.7608 808048|C,0.7203050817,0.7746850592,1.4595691403|H,1.4450023695,1.13886 43246,2.200504674|H,-0.2516344698,1.1760012554,1.7680749951|C,-0.69709 46824,-0.7129358648,-0.994198132|H,-0.4919330545,-1.3021231191,-1.8777 143989|C,-0.697205338,0.7181547706,-0.9887341776|H,-0.4948347282,1.313 0598271,-1.869151956|O,-1.8346153981,1.1425566266,-0.3027893827|O,-1.8 336634415,-1.1435789321,-0.3116011072|C,-2.4090247227,-0.0030526566,0. 3108242303|H,-2.1881534193,-0.007254893,1.387513474|H,-3.4932305212,-0 .0029901219,0.1484375262||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4 929374|RMSD=5.229e-009|RMSF=4.757e-003|ZeroPoint=0.1938671|Thermal=0.2 02242|Dipole=-0.0255233,-0.0000152,-0.0645258|DipoleDeriv=-0.1334821,- 0.1135053,-0.1572087,-0.0269705,-0.0456765,-0.0157684,-0.1299376,-0.20 29609,-0.0722673,0.0395596,0.0875805,0.0530446,-0.0249449,0.1725296,0. 0037948,0.1002897,0.1458266,0.141842,0.037096,-0.0890298,0.0523483,0.0 266538,0.1726964,-0.002416,0.1000618,-0.1449256,0.1410409,-0.1294529,0 .11407,-0.1559074,0.0265693,-0.0447395,0.0151607,-0.1309319,0.2019619, -0.0710234,0.0073391,-0.0386169,0.0853379,-0.0621022,0.0099455,0.05427 92,0.1377852,0.0789282,-0.0095643,0.0361211,-0.0332888,0.0071362,-0.00 809,-0.1512274,0.0131653,-0.0072536,-0.0085992,0.0038938,0.0355851,0.0 339929,0.0073854,0.0088652,-0.1509156,-0.0140828,-0.0073945,0.0076111, 0.003838,0.0067252,0.0385169,0.0857154,0.0614507,0.0110871,-0.053981,0 .1385211,-0.0781947,-0.0102972,0.1444141,0.0599612,-0.0113689,-0.00606 13,-0.0168199,-0.0074255,0.0190672,-0.0328942,0.0925671,-0.0342861,0.0 580916,-0.1032383,0.019552,0.0196783,0.0152303,-0.1040497,0.0951757,-0 .1224549,-0.0822087,-0.0907791,0.1057154,-0.0407082,-0.0050264,0.00687 64,0.0299355,0.0188906,0.0096924,0.1446854,-0.0591181,-0.01145,0.00638 92,-0.0170363,0.0068819,0.0181251,0.032287,0.0922831,-0.0342954,-0.057 7518,-0.1035175,-0.0194245,0.0198315,-0.0149412,-0.1034219,-0.0942964, -0.1221412,-0.0825286,0.0898039,0.1063685,0.0399922,-0.0044234,-0.0067 939,0.0305469,-0.0189357,0.0096448,0.948702,0.1760955,-0.0204012,0.425 4553,0.1287859,0.0207097,-0.3734683,0.1348006,0.1529991,-0.0785739,-0. 0152185,-0.0226284,-0.0031731,0.0518917,-0.0348798,-0.0378399,-0.08116 97,-0.0543687,0.9418219,-0.1740357,-0.0229615,-0.4229638,0.1279529,-0. 0212809,-0.37708,-0.1359962,0.1528246,-0.0780789,0.0152019,-0.0223179, 0.0047732,0.0508266,0.0362336,-0.0369756,0.0819501,-0.053911,-1.206863 9,0.1297977,0.1632255,0.0967616,-0.5138989,0.1377242,0.5716238,0.04299 37,-0.3979158,-1.213494,-0.1326939,0.1608139,-0.1020206,-0.5131789,-0. 1385809,0.5749691,-0.0429255,-0.3977825,1.0125175,0.0008189,-0.1178472 ,-0.0003604,0.6577421,-0.0009037,-0.4863754,-0.000509,0.6957969,-0.006 5123,0.0003237,-0.0754355,0.0002179,-0.0125909,0.0008444,0.0840567,0.0 008469,-0.2028875,-0.2747904,-0.000217,-0.0028087,0.0001394,0.0525661, 0.0001536,-0.0102535,0.0001347,0.0181908|Polar=123.5278045,0.0300243,9 5.4582684,-2.1514577,-0.003273,85.9588403|PG=C01 [X(C9H12O2)]|NImag=2| |0.42516654,0.01526588,0.69877946,-0.26900924,-0.05970680,0.39647007,- 0.16428063,0.02726085,0.09379606,0.24290873,0.08959475,-0.15247724,-0. 05501347,-0.12583056,0.65651503,0.12043266,-0.04623961,-0.15294570,-0. 20104969,-0.01125326,0.41842058,0.01723019,-0.07190050,-0.02133689,-0. 05636335,0.00527531,0.00309472,0.24228904,-0.02187289,-0.03345204,0.01 801500,-0.00548033,-0.00609262,0.00327041,0.12581638,0.65728606,-0.004 23810,0.01569249,0.00809370,0.00315903,-0.00324992,-0.00601967,-0.2005 8953,0.01190761,0.41879505,-0.08244538,0.01801947,0.03703129,0.0169520 4,0.02209982,-0.00405465,-0.16387811,-0.09047123,0.11995516,0.42510009 ,-0.01702018,-0.37100039,0.02799808,0.07221463,-0.03288042,-0.01584946 ,-0.02799295,-0.15367162,0.04681759,-0.01477497,0.69809422,0.03702571, -0.02938483,-0.09691658,-0.02093317,-0.01829887,0.00786083,0.09373171, 0.05555556,-0.15267181,-0.26947047,0.06009781,0.39755269,-0.13791134,- 0.07415163,0.11267595,-0.00313715,-0.01283481,0.01580876,0.00685798,0. 00060626,0.00397286,0.00312842,-0.00200606,-0.00071325,0.13804588,-0.0 7613900,-0.13010431,0.09325348,0.00795868,0.01055465,-0.01246664,0.002 14572,-0.00563953,-0.00117031,-0.02077095,-0.01160416,0.02191187,0.085 27114,0.13600584,0.11405702,0.09777007,-0.15732371,0.01065270,0.008841 46,-0.00759498,0.00436580,0.00006314,0.00467131,-0.00038652,-0.0046168 7,0.00272663,-0.12589271,-0.10024874,0.16189280,0.00158108,0.02745255, -0.00274752,-0.04144850,0.01694484,0.00997118,0.00038440,-0.00163251,0 .00054810,-0.00225534,-0.00058257,0.00682173,-0.00091425,-0.00082523,- 0.00255019,0.04131066,-0.00221424,-0.01019401,0.00255008,0.02613650,-0 .33036400,0.02267915,-0.00000814,0.00047547,0.00026738,0.00269769,0.00 034097,-0.00099460,-0.00017327,0.00087766,-0.00079595,-0.02601906,0.34 842909,-0.00142776,-0.01655816,0.00247557,0.00956978,0.02033288,-0.048 85270,0.00112196,-0.00130095,-0.00095960,0.00384794,-0.00241229,0.0017 1943,-0.00179006,0.00001709,-0.00090867,-0.00974334,-0.02386511,0.0512 6702,-0.00222199,0.00052018,0.00681574,0.00036171,0.00162612,0.0005644 6,-0.04133011,-0.01621182,0.00997275,0.00167881,-0.02733201,-0.0029156 5,0.00026723,-0.00161331,0.00017704,-0.00001961,-0.00010842,-0.0001228 1,0.04105552,-0.00273341,0.00032796,0.00101364,0.00000745,0.00047430,- 0.00026190,-0.02539858,-0.33030460,-0.02443510,0.00224722,-0.01037522, -0.00264366,0.00002568,-0.00062976,-0.00019667,0.00010919,-0.00001312, 0.00007629,0.02525823,0.34834985,0.00383859,0.00239981,0.00172852,0.00 110407,0.00131099,-0.00094299,0.00948487,-0.02208313,-0.04912087,-0.00 144261,0.01652438,0.00256917,0.00022087,0.00077753,0.00029791,-0.00012 128,-0.00007720,0.00015538,-0.00973806,0.02572919,0.05152337,0.0030497 2,0.00209187,-0.00060388,0.00689176,-0.00057521,0.00397601,-0.00313977 ,0.01269436,0.01581926,-0.13848539,0.07344543,0.11339563,-0.00226105,0 .00004834,-0.00290341,0.00025557,-0.00002308,0.00022374,-0.00092245,0. 00017922,-0.00179193,0.13865045,0.02083657,-0.01142321,-0.02198847,-0. 00212732,-0.00565832,0.00112197,-0.00806828,0.01055637,0.01263772,0.07 544475,-0.12847268,-0.09265320,-0.00004581,0.00128230,0.00050319,0.001 61807,-0.00062034,-0.00077945,0.00083056,0.00087636,-0.00001453,-0.084 54035,0.13424342,-0.00028496,0.00454965,0.00263671,0.00436905,-0.00010 007,0.00467997,0.01066700,-0.00870900,-0.00761188,0.11476310,-0.097163 29,-0.15841558,-0.00289680,-0.00049600,-0.00165024,0.00018053,0.000192 94,0.00029460,-0.00255355,0.00080058,-0.00090897,-0.12670767,0.0995941 3,0.16305484,-0.00499396,0.00793451,0.00123277,0.00658142,-0.00833941, -0.00355016,-0.06445703,0.00621733,0.03097978,-0.01261295,-0.00016021, 0.02733349,-0.00074737,0.00018050,-0.00084821,0.00091472,-0.00048323,0 .00190559,0.00126719,-0.00070309,-0.00123021,-0.00036195,-0.00296033,0 .00532678,0.58171491,0.00348170,-0.00522387,-0.00183224,-0.00478023,-0 .01668057,0.01532382,0.00061540,-0.10317701,-0.03265010,0.00388589,0.0 1657141,0.00997306,-0.00007086,-0.00027277,-0.00097515,-0.00191913,0.0 0074396,-0.00074005,0.00690014,-0.00816439,-0.02974025,-0.00351722,-0. 00084244,0.00026948,0.02256176,0.45858193,0.00018508,-0.00239865,0.002 26100,-0.00078385,0.02922806,0.00489591,0.04234862,-0.04105579,-0.1648 1303,0.00758869,-0.00350730,-0.01813755,-0.00061768,-0.00039047,-0.000 26449,0.00092376,0.00152858,-0.00558780,-0.00099684,0.00160928,0.00017 295,-0.00017523,0.00079254,0.00076753,0.00760127,-0.04350860,0.4981225 3,0.00017653,0.00033100,-0.00033504,-0.00015366,-0.00054146,0.00037101 ,0.00584944,-0.00370758,0.00680898,0.00096333,0.00035500,0.00116675,0. 00002503,-0.00000481,0.00000837,0.00006604,-0.00003649,0.00003428,0.00 037187,-0.00027961,-0.00064244,-0.00020880,0.00008333,-0.00043365,-0.1 6415095,0.05557493,-0.11190129,0.17482898,-0.00057814,0.00080353,0.000 13946,0.00159955,-0.00342628,-0.00216004,-0.00660096,0.00475361,-0.008 40498,-0.00117047,-0.00094523,-0.00012183,-0.00011515,0.00003323,0.000 02108,0.00019854,-0.00022586,0.00149616,-0.00007366,0.00023180,0.00063 280,0.00015686,-0.00006556,0.00032700,0.05333836,-0.07137440,0.0542728 3,-0.05864155,0.08419043,-0.00084225,0.00289855,0.00127391,0.00219715, -0.00029676,-0.00033184,-0.01423029,0.00755809,-0.02645489,-0.00250707 ,-0.00404152,0.00152265,-0.00013623,-0.00000647,-0.00017031,-0.0001564 6,-0.00003439,-0.00009153,0.00013368,-0.00038838,0.00078702,0.00039685 ,-0.00014514,0.00048124,-0.11479694,0.05825139,-0.15864207,0.12381775, -0.05685950,0.17469104,-0.00004819,0.00081596,-0.00018773,0.00066297,0 .00066991,0.00001403,-0.00570178,-0.00233655,0.00261385,-0.00007276,0. 00149442,0.00130088,-0.00006641,-0.00006776,-0.00005317,-0.00014988,0. 00005671,-0.00022786,0.00024226,0.00030954,0.00034314,0.00010960,-0.00 034434,0.00055859,-0.25629482,-0.08435733,0.06234041,-0.02168597,-0.00 765938,0.00556640,0.27887408,0.00078611,-0.00077039,-0.00030140,-0.000 63698,-0.00340202,-0.00191533,0.01123803,0.00604898,-0.00111626,0.0002 2599,0.00079996,-0.00302067,0.00005612,0.00010089,0.00011847,-0.000377 35,-0.00049965,0.00111470,0.00004647,0.00031732,0.00062751,0.00021947, 0.00023869,-0.00044645,-0.08367755,-0.08458564,0.02549661,0.00922432,0 .00390319,-0.00341885,0.08821925,0.09218623,-0.00014178,-0.00094123,0. 00024708,-0.00088521,0.00061874,-0.00055588,0.02755203,0.01271959,-0.0 1209366,0.00221207,-0.00377418,-0.00413454,0.00006843,0.00009048,0.000 12306,0.00012911,0.00012526,-0.00009163,-0.00079494,-0.00023455,0.0007 7394,0.00077178,0.00090624,-0.00132812,0.05855231,0.02597829,-0.065637 98,-0.02088518,-0.00824152,0.00712147,-0.06793015,-0.02610752,0.074236 91,-0.01259364,-0.00014698,0.02738695,-0.06436860,-0.00621231,0.030712 95,0.00651677,0.00847871,-0.00346313,-0.00494753,-0.00790930,0.0011784 8,-0.00040358,0.00293607,0.00533117,0.00127188,0.00073239,-0.00131204, 0.00090892,0.00047292,0.00191190,-0.00074801,-0.00017851,-0.00085414,- 0.07953220,-0.00010790,0.00389080,0.00025618,0.01989848,0.00052382,0.0 0332932,-0.02578805,-0.00009356,0.58211120,-0.00405042,0.01655198,-0.0 0968030,-0.00069182,-0.10355267,0.03302001,0.00487551,-0.01639452,-0.0 1545012,-0.00347775,-0.00527378,0.00179767,0.00351616,-0.00081020,-0.0 0025712,-0.00683353,-0.00835156,0.02971145,0.00191859,0.00075661,0.000 78720,0.00007293,-0.00028044,0.00097153,0.00037998,-0.16041612,0.00500 893,-0.00249172,-0.01536224,-0.00098462,0.00210294,-0.01149393,-0.0009 9409,-0.02207939,0.45794242,0.00755471,0.00369999,-0.01817414,0.042063 41,0.04147555,-0.16431399,-0.00066658,-0.02933752,0.00465180,0.0001592 2,0.00237332,0.00228252,-0.00016267,-0.00080145,0.00074737,-0.00104064 ,-0.00166078,0.00033209,0.00094904,-0.00149220,-0.00558653,-0.00061899 ,0.00038826,-0.00025638,0.00389535,-0.00543222,-0.07629691,0.00107922, 0.01992747,0.00128728,-0.00225877,0.00758284,-0.00052245,0.00741941,0. 04342698,0.49859669,0.00096797,-0.00034838,0.00116622,0.00577881,0.003 65831,0.00677325,-0.00015274,0.00054687,0.00036507,0.00017419,-0.00033 148,-0.00033431,-0.00020459,-0.00008212,-0.00043041,0.00037058,0.00028 501,-0.00063819,0.00006749,0.00003711,0.00004066,0.00002430,0.00000491 ,0.00000799,0.00032241,0.00254124,0.00116401,0.00228117,0.00023821,0.0 0055302,0.00075449,-0.00048279,0.00005554,-0.16406098,-0.05540187,-0.1 1206250,0.17472763,0.00118853,-0.00095643,0.00011118,0.00668951,0.0047 7523,0.00859035,-0.00159749,-0.00343363,0.00214268,0.00058053,0.000816 12,-0.00014347,-0.00015847,-0.00006576,-0.00033023,0.00007761,0.000237 99,-0.00063652,-0.00019396,-0.00021862,-0.00149253,0.00011553,0.000033 87,-0.00001990,-0.01987775,-0.01532072,-0.01998269,-0.00024029,0.00135 987,-0.00074440,-0.00007496,-0.00397794,-0.00061202,-0.05315930,-0.071 19655,-0.05421055,0.05841371,0.08404287,-0.00250193,0.00399362,0.00154 417,-0.01423392,-0.00746131,-0.02639585,0.00217449,0.00028645,-0.00032 097,-0.00082919,-0.00288876,0.00125109,0.00039326,0.00014394,0.0004782 8,0.00012920,0.00038435,0.00079054,-0.00015702,0.00003282,-0.00009958, -0.00013538,0.00000701,-0.00017063,0.00042019,0.00090420,0.00118341,0. 00055037,0.00074627,0.00204161,0.00039188,0.00052517,-0.00001658,-0.11 490160,-0.05816586,-0.15906510,0.12397175,0.05678590,0.17507513,-0.000 06086,-0.00149520,0.00128451,-0.00565421,0.00226473,0.00261231,0.00066 501,-0.00065897,0.00000478,-0.00004708,-0.00081373,-0.00019021,0.00011 096,0.00034034,0.00055879,0.00024151,-0.00031168,0.00034290,-0.0001523 8,-0.00005412,-0.00022554,-0.00006651,0.00006750,-0.00005247,0.0032459 5,-0.00204163,-0.00224625,0.00074966,0.00009263,0.00039302,0.00188250, 0.00002393,-0.00017160,-0.25682444,0.08338508,0.06308144,-0.02167636,0 .00754329,0.00562786,0.27945479,-0.00023573,0.00075558,0.00305550,-0.0 1143021,0.00607166,0.00123966,0.00065485,-0.00341526,0.00190477,-0.000 78278,-0.00078399,0.00029772,-0.00022641,0.00024149,0.00045562,-0.0000 4279,0.00031730,-0.00062807,0.00037897,-0.00049151,-0.00111867,-0.0000 5834,0.00010231,-0.00011974,0.02583541,-0.01137808,-0.00768696,0.00050 117,-0.00396522,-0.00054068,-0.00002341,0.00178552,-0.00022118,0.08272 858,-0.08370292,-0.02546552,-0.00920619,0.00383597,0.00343641,-0.08715 832,0.09127563,0.00218160,0.00380863,-0.00410787,0.02752825,-0.0125118 1,-0.01216556,-0.00088087,-0.00063306,-0.00054896,-0.00014391,0.000932 77,0.00025227,0.00077721,-0.00089571,-0.00132762,-0.00079065,0.0002310 3,0.00077308,0.00013057,-0.00012611,-0.00009853,0.00006905,-0.00009038 ,0.00012288,0.00004183,0.00093001,-0.00055063,0.00005677,0.00058714,-0 .00001898,-0.00017128,0.00022337,0.00117939,0.05926860,-0.02594571,-0. 06604876,-0.02093255,0.00814530,0.00720097,-0.06869662,0.02604704,0.07 464505,-0.00666389,0.02890556,0.00915421,0.02628993,-0.00794260,-0.001 33482,0.06373806,-0.01119121,0.01655329,-0.03792187,-0.03357294,0.0136 1779,-0.00128735,0.00067837,-0.00089380,-0.00189808,0.00038313,-0.0013 5663,-0.00086930,-0.00093585,-0.00049270,-0.00182207,-0.00033941,-0.00 239675,-0.00461206,0.00093892,-0.01194421,-0.00080828,-0.00023828,0.00 128356,-0.00162710,-0.00065600,0.00360719,-0.00263021,-0.00005721,-0.0 0129110,-0.00022387,0.00043745,-0.00070158,-0.00072604,0.00077701,0.00 088861,0.27738679,0.01637500,-0.04191684,-0.01905245,-0.06587846,-0.00 456571,-0.00664299,-0.07645391,-0.02201359,-0.01273895,0.02309369,0.04 015619,-0.02263673,0.00325036,-0.00020967,0.00248937,0.00206611,0.0000 7049,0.00185359,0.01109869,-0.00190139,0.00786460,0.00291671,0.0001699 4,0.00282957,0.00681534,0.00116351,0.00368149,-0.00022547,0.00078732,0 .00127228,0.00005636,-0.00013912,-0.00018211,0.00776671,0.00044096,0.0 0391418,0.00015299,-0.00096081,0.00315743,0.00022333,0.00034992,-0.000 75523,0.04149498,0.57226515,-0.00209368,0.01696460,0.00894291,0.018257 57,-0.00671936,-0.00009509,0.04786258,-0.01019809,-0.01088592,-0.01050 434,-0.01585916,0.00758209,-0.00119836,0.00000975,-0.00087923,-0.00183 238,-0.00043470,-0.00138874,-0.00069807,-0.00022905,-0.00075608,-0.000 87239,-0.00037252,-0.00148390,-0.01685136,0.00397257,-0.01742865,0.000 66947,-0.00240795,-0.00452095,-0.00096178,0.00057177,-0.00127482,-0.00 349036,0.00079114,-0.00071554,0.00024756,0.00058384,-0.00087148,0.0003 5567,-0.00054779,0.00014984,-0.21575666,0.19104752,0.46724273,0.002059 18,-0.00487978,-0.00074858,-0.00618428,-0.00060558,-0.00038188,-0.0118 4308,-0.00348164,-0.00889202,0.00355610,0.00613780,-0.00474096,0.00022 612,-0.00014928,0.00017668,0.00010249,-0.00007986,0.00014276,0.0007555 4,0.00039386,0.00034377,0.00003259,-0.00001770,0.00051408,-0.00107906, 0.00079243,-0.00072717,0.00015925,-0.00033004,-0.00078815,0.00009908,0 .00004787,-0.00035203,0.00062221,0.00041660,0.00058769,0.00002208,-0.0 0007232,0.00025622,0.00009805,-0.00014243,-0.00014420,-0.03541124,0.00 989460,0.04623814,0.05989017,-0.00008627,0.00226057,0.00041592,0.00255 029,-0.00132336,0.00033139,0.00483936,0.00264238,0.00411634,-0.0025313 7,-0.00189961,0.00136486,-0.00021530,0.00000391,-0.00006972,-0.0004338 9,-0.00007662,-0.00034880,-0.00045721,-0.00000827,-0.00016227,-0.00007 577,0.00013521,-0.00021873,0.00068430,-0.00037515,0.00026268,-0.000052 39,0.00017092,0.00048430,-0.00007036,-0.00001704,0.00006066,-0.0001844 1,-0.00022403,0.00005416,0.00001448,0.00010843,-0.00015780,-0.00000687 ,-0.00001295,0.00003532,0.02440925,-0.14275914,-0.14561214,-0.02909446 ,0.14555949,0.00135877,-0.00509791,-0.00137754,-0.00517018,0.00057611, 0.00015022,-0.00919678,-0.00167562,-0.00516633,0.00404875,0.00478893,- 0.00104374,0.00027537,-0.00001995,0.00019477,0.00014248,-0.00001827,0. 00016808,0.00010435,0.00063641,0.00000789,-0.00004446,0.00009100,0.000 27219,-0.00019203,0.00047181,-0.00032589,0.00000345,-0.00017873,-0.000 38076,0.00009034,-0.00005055,-0.00014322,0.00072258,0.00028897,0.00036 710,-0.00002228,-0.00006229,0.00023883,0.00012524,0.00000365,-0.000080 08,0.06469542,-0.15390263,-0.24021550,-0.06213667,0.14740038,0.2507321 4,-0.03822672,0.03342209,0.01381465,0.06402756,0.01134017,0.01683374,0 .02627648,0.00795700,-0.00130576,-0.00663997,-0.02901517,0.00903854,-0 .00182547,0.00034468,-0.00239635,-0.00092443,0.00092178,-0.00052721,-0 .00187248,-0.00038238,-0.00134252,-0.00128737,-0.00067720,-0.00090296, -0.00263469,0.00005445,-0.00129593,-0.00022216,-0.00043388,-0.00070733 ,-0.00072160,-0.00078078,0.00087485,-0.00464917,-0.00088958,-0.0119950 0,-0.00080540,0.00023697,0.00127730,-0.00162197,0.00062602,0.00360986, -0.05457411,0.05567290,0.00302364,0.00362470,0.00676074,-0.00137096,0. 27675923,-0.02329659,0.03993175,0.02291569,0.07674338,-0.02212390,0.01 286739,0.06548329,-0.00434857,0.00648525,-0.01617615,-0.04201306,0.018 75716,-0.00291333,0.00017178,-0.00282882,-0.01123455,-0.00193723,-0.00 797303,-0.00203599,0.00006485,-0.00182898,-0.00325108,-0.00020870,-0.0 0248890,-0.00771758,0.00042792,-0.00390139,-0.00015541,-0.00094070,-0. 00315604,-0.00023290,0.00033920,0.00075049,-0.00672399,0.00118824,-0.0 0357022,0.00022340,0.00077720,-0.00123158,-0.00004376,-0.00013336,0.00 019468,-0.05539286,-0.24907116,-0.02514631,0.00808239,-0.00876026,0.00 913094,-0.04059045,0.57426782,-0.01076289,0.01612856,0.00789552,0.0486 9342,0.01030843,-0.01089434,0.01866196,0.00674481,-0.00001817,-0.00216 285,-0.01733757,0.00896901,-0.00089061,0.00037566,-0.00150957,-0.00081 187,0.00021188,-0.00083262,-0.00183859,0.00043130,-0.00139430,-0.00123 112,-0.00001050,-0.00090460,-0.00353457,-0.00080556,-0.00074276,0.0002 4889,-0.00058896,-0.00089826,0.00034902,0.00055031,0.00015546,-0.01702 481,-0.00395758,-0.01757050,0.00067750,0.00244770,-0.00453574,-0.00094 599,-0.00057772,-0.00127777,0.00273007,0.02398963,-0.08896662,-0.00013 532,-0.02210000,0.00633296,-0.21500975,-0.19043088,0.46497624,0.003585 68,-0.00608857,-0.00478034,-0.01190521,0.00354171,-0.00898358,-0.00616 772,0.00059276,-0.00036659,0.00204236,0.00488661,-0.00073512,0.0000322 7,0.00001583,0.00051539,0.00076761,-0.00039200,0.00034890,0.00009935,0 .00007940,0.00014095,0.00022553,0.00014876,0.00017816,0.00062202,-0.00 041720,0.00058738,0.00002252,0.00007024,0.00025655,0.00009734,0.000142 97,-0.00014218,-0.00109261,-0.00079963,-0.00074146,0.00015900,0.000336 21,-0.00078962,0.00009725,-0.00004645,-0.00034920,0.00360452,-0.008116 02,-0.00017345,-0.00066901,0.00063978,-0.00073951,-0.03516552,-0.00968 541,0.04547858,0.05968765,0.00252117,-0.00184500,-0.00136487,-0.004802 05,0.00266988,-0.00412054,-0.00251068,-0.00132632,-0.00034234,0.000068 98,0.00223090,-0.00039614,0.00007471,0.00013618,0.00021751,0.00045997, 0.00000233,0.00016251,0.00043306,-0.00007750,0.00034803,0.00021378,0.0 0000355,0.00006866,0.00018114,-0.00022422,-0.00005826,-0.00001524,0.00 010843,0.00015755,0.00000456,-0.00001315,-0.00003252,-0.00069201,-0.00 037359,-0.00026949,0.00005122,0.00017308,-0.00048390,0.00006828,-0.000 01703,-0.00005632,-0.00671768,-0.00895443,0.02204229,-0.00064006,0.000 50097,-0.00096181,-0.02436911,-0.14452153,0.14618087,0.02906133,0.1473 9252,0.00409914,-0.00479096,-0.00107360,-0.00929190,0.00173880,-0.0052 5768,-0.00517100,-0.00060838,0.00015809,0.00134673,0.00513290,-0.00136 037,-0.00004598,-0.00009176,0.00027177,0.00011909,-0.00063503,0.000012 14,0.00014256,0.00001768,0.00016869,0.00027740,0.00001955,0.00019621,0 .00072486,-0.00029125,0.00036657,-0.00002218,0.00006134,0.00024075,0.0 0012466,-0.00000353,-0.00007877,-0.00020323,-0.00048009,-0.00033783,0. 00000288,0.00018302,-0.00038485,0.00008961,0.00005107,-0.00013888,-0.0 0142435,-0.00924327,0.00644182,-0.00074159,0.00096273,-0.00025501,0.06 378067,0.15449431,-0.23843193,-0.06119500,-0.14803535,0.24907656,0.002 56698,-0.00014882,-0.00353161,-0.01468496,0.00361042,0.00416424,-0.002 48070,-0.00217642,0.00260086,-0.00593068,0.00387235,-0.00081402,-0.000 41977,-0.00008201,0.00050882,0.00001459,-0.00118605,-0.00034331,0.0000 7407,0.00028058,-0.00022354,0.00045230,0.00024330,0.00010336,-0.000585 41,0.00016442,0.00032826,0.00029898,0.00018953,-0.00033909,0.00060544, 0.00081300,-0.00100821,-0.00170534,0.00045418,0.00475898,0.00137818,-0 .00026358,-0.00060074,0.00156759,-0.00082996,-0.00036196,-0.03670165,0 .02233138,0.01832931,0.00237682,0.00036584,-0.00001738,-0.14957784,0.0 7587308,0.09143767,-0.01583746,0.00515986,0.00786676,0.30384986,0.0013 2153,-0.00117439,-0.00223391,-0.00496358,0.00222747,-0.00014007,-0.004 19875,-0.00068320,-0.00099840,-0.00020657,0.00219452,-0.00121341,0.000 37092,0.00003586,0.00024374,0.00141743,0.00073802,0.00071467,0.0002773 7,0.00023958,0.00039592,0.00044875,0.00001501,0.00024958,0.00013211,-0 .00048585,0.00055362,0.00023836,0.00043006,0.00039379,-0.00012619,0.00 022553,-0.00035737,0.00079230,-0.00010616,0.00025104,-0.00020971,-0.00 002952,0.00033358,-0.00011761,-0.00035846,0.00131442,0.02028016,-0.039 34432,-0.01192234,-0.00041489,-0.00316963,0.00167074,0.04103961,-0.104 07232,0.00001865,-0.01719164,0.01000004,0.00584700,-0.02862276,0.34800 074,-0.00200521,-0.00074276,0.00064583,-0.00352096,0.00089309,0.000194 29,-0.00486762,0.00059680,-0.00137393,0.00262152,0.00135746,-0.0017553 1,0.00012194,-0.00003492,-0.00005339,0.00066005,0.00043969,0.00063717, 0.00019314,0.00005850,0.00037078,0.00000907,-0.00015062,0.00021256,0.0 0130709,0.00027989,0.00012671,-0.00018787,0.00017637,0.00045013,-0.000 58214,-0.00076921,0.00039045,0.00293518,0.00015892,0.00014414,-0.00059 796,-0.00067270,0.00188673,-0.00074195,0.00069523,0.00154060,0.0300926 9,-0.02539123,-0.00073989,0.00007976,-0.00177376,0.00174988,0.07442380 ,-0.02379348,-0.09673701,0.02592176,-0.01281294,-0.00991979,-0.1727615 8,-0.03562033,0.20629719,-0.00598270,-0.00389898,-0.00081838,-0.002481 08,0.00216813,0.00263097,-0.01451476,-0.00359235,0.00411717,0.00260226 ,0.00014329,-0.00350847,0.00045246,-0.00024578,0.00009669,0.00007675,- 0.00028275,-0.00022706,-0.00001458,0.00119277,-0.00035616,-0.00042191, 0.00008160,0.00050866,-0.00173146,-0.00047538,0.00477113,0.00138844,0. 00026542,-0.00061273,0.00159503,0.00084477,-0.00036340,-0.00057820,-0. 00017275,0.00032736,0.00030236,-0.00018733,-0.00033674,0.00060918,-0.0 0081039,-0.00102707,-0.14985114,-0.07673587,0.09120903,-0.01586648,-0. 00525228,0.00778446,-0.03663276,-0.02253401,0.01808771,0.00237082,-0.0 0034171,-0.00002405,0.02013339,0.01644330,-0.00972256,0.30395527,0.000 16139,0.00220130,0.00124591,0.00427407,-0.00067090,0.00101709,0.004943 55,0.00224310,0.00017325,-0.00129343,-0.00120346,0.00220184,-0.0004488 9,0.00001276,-0.00025206,-0.00028223,0.00024344,-0.00040005,-0.0014189 0,0.00073528,-0.00071263,-0.00037337,0.00003583,-0.00024022,-0.0008159 7,-0.00011207,-0.00025226,0.00021215,-0.00003513,-0.00035001,0.0001159 9,-0.00034280,-0.00132247,-0.00014971,-0.00047941,-0.00055775,-0.00023 883,0.00043150,-0.00039486,0.00013738,0.00021342,0.00035664,-0.0418099 1,-0.10451722,0.00011181,0.01699371,0.00998886,-0.00571008,-0.02055712 ,-0.03963197,0.01162542,0.00041522,-0.00316050,-0.00169560,-0.01625700 ,-0.06416790,0.00802074,0.03013664,0.34749305,0.00265804,-0.00134126,- 0.00178255,-0.00490445,-0.00061621,-0.00138634,-0.00350828,-0.00091781 ,0.00015173,-0.00202264,0.00073191,0.00066071,0.00000543,0.00015141,0. 00021367,0.00019567,-0.00005747,0.00037154,0.00066188,-0.00043689,0.00 063805,0.00012333,0.00003539,-0.00005557,0.00293391,-0.00014752,0.0001 6789,-0.00059179,0.00066846,0.00189203,-0.00072237,-0.00070090,0.00153 067,0.00131691,-0.00027866,0.00012116,-0.00019016,-0.00017409,0.000446 47,-0.00058527,0.00077185,0.00040258,0.07438855,0.02383712,-0.09665064 ,0.02598240,0.01298582,-0.00984545,0.02997934,0.02519630,-0.00037005,0 .00006762,0.00172403,0.00173607,-0.00986229,-0.00863751,0.00956512,-0. 17275399,0.03641326,0.20686920,-0.00068688,0.00121267,0.00017147,-0.00 008579,-0.00005944,0.00043425,-0.00006584,0.00005133,0.00042687,-0.000 69786,-0.00121304,0.00017479,0.00006694,0.00007921,-0.00010681,0.00021 495,0.00009830,0.00021733,0.00021613,-0.00009992,0.00021709,0.00006828 ,-0.00007849,-0.00010817,-0.00015033,0.00025498,-0.00063859,-0.0000394 4,-0.00004877,0.00023228,-0.00142588,-0.00001913,-0.00100521,-0.000154 49,-0.00025497,-0.00063852,-0.00003861,0.00004829,0.00023153,-0.001436 25,0.00002300,-0.00100657,-0.03501772,0.02224155,0.03050963,-0.0015687 4,-0.00189236,-0.00058176,-0.03491333,-0.02248600,0.03027422,-0.001577 13,0.00188042,-0.00057968,-0.10253103,-0.01158786,0.02796949,-0.102479 38,0.01134873,0.02801940,0.66225682,-0.00434222,-0.00136647,0.00098883 ,0.00194549,0.00009305,0.00124262,-0.00191817,0.00011219,-0.00124521,0 .00433425,-0.00135604,-0.00097710,0.00025657,-0.00013435,-0.00018521,- 0.00020316,-0.00022818,0.00014432,0.00019711,-0.00022180,-0.00014837,- 0.00025729,-0.00013540,0.00018221,-0.00014336,0.00088363,0.00046808,-0 .00004889,-0.00047632,-0.00026819,0.00113554,-0.00029148,0.00179450,0. 00015483,0.00087817,-0.00046833,0.00004805,-0.00047702,0.00026867,-0.0 0113619,-0.00026426,-0.00181202,0.04948814,0.00857049,-0.01807811,-0.0 0510836,-0.00335273,0.00301936,-0.04962677,0.00819441,0.01828062,0.005 07358,-0.00330668,-0.00304498,-0.02149619,-0.13767467,0.04679345,0.021 14528,-0.13697146,-0.04690693,0.00017738,0.36318587,-0.00118774,0.0007 7470,-0.00021436,0.00085687,0.00041661,0.00205795,0.00084519,-0.000405 36,0.00204150,-0.00113033,-0.00079392,-0.00022800,0.00005288,-0.000155 56,-0.00002296,-0.00013559,-0.00005750,-0.00059747,-0.00014047,0.00006 122,-0.00060045,0.00004922,0.00015511,-0.00002013,-0.00241656,-0.00034 982,0.00138609,0.00106010,-0.00000469,-0.00071311,0.00009318,0.0022373 8,-0.00029845,-0.00241082,0.00033975,0.00137978,0.00105852,0.00000790, -0.00070835,0.00006843,-0.00224237,-0.00032470,0.02183862,-0.01161249, -0.02375591,0.00443798,0.00173306,-0.00099752,0.02136874,0.01183002,-0 .02353956,0.00449029,-0.00173696,-0.00104522,0.03268400,0.03006404,-0. 10392741,0.03278293,-0.03021072,-0.10448630,0.00520018,-0.00100915,0.6 0469613,0.00028503,-0.00060865,-0.00044124,-0.00034842,-0.00008509,0.0 0045913,-0.00035007,0.00008129,0.00046154,0.00028346,0.00061302,-0.000 43849,0.00003120,-0.00000358,-0.00000059,0.00005195,0.00006130,-0.0000 0088,0.00005221,-0.00006088,-0.00000117,0.00003135,0.00000359,-0.00000 020,-0.00068640,-0.00010198,-0.00027837,-0.00005911,-0.00011625,-0.000 12643,-0.00048602,0.00058097,-0.00014770,-0.00068972,0.00010063,-0.000 27586,-0.00005892,0.00011646,-0.00012596,-0.00048594,-0.00058161,-0.00 014643,0.00175275,0.00075283,0.00007219,-0.00070880,-0.00007189,0.0002 0424,0.00174110,-0.00074688,0.00006548,-0.00070782,0.00006982,0.000206 51,0.00620786,-0.00569067,0.02142651,0.00618202,0.00554219,0.02150748, -0.07966813,0.00024656,-0.06828943,0.07417322,0.00055717,0.00012045,-0 .00031795,-0.00014704,-0.00020675,0.00011081,0.00014826,-0.00020785,-0 .00011312,-0.00055663,0.00011423,0.00031652,-0.00004636,0.00000780,-0. 00001040,0.00000839,0.00002535,0.00000718,-0.00000785,0.00002427,-0.00 000781,0.00004702,0.00000795,0.00001015,0.00070537,0.00026134,-0.00008 836,-0.00007540,0.00001038,0.00019735,0.00029229,-0.00042424,0.0000595 9,-0.00071394,0.00025968,0.00009767,0.00008020,0.00001089,-0.00019923, -0.00028958,-0.00043362,-0.00006357,-0.00768815,-0.00311196,-0.0013768 8,0.00143910,0.00064615,-0.00066304,0.00771207,-0.00311647,0.00136142, -0.00144809,0.00064232,0.00067437,-0.00841289,-0.01012566,0.03505356,0 .00837957,-0.00972449,-0.03502522,0.00022544,-0.04419856,0.00091323,-0 .00021642,0.06273792,0.00043842,-0.00072585,-0.00023027,-0.00074701,-0 .00015634,-0.00004765,-0.00074301,0.00014720,-0.00004650,0.00042529,0. 00073135,-0.00022221,-0.00003982,0.00003189,0.00004181,0.00008307,0.00 001308,0.00020189,0.00008455,-0.00001435,0.00020236,-0.00003852,-0.000 03226,0.00004195,0.00069368,0.00004236,-0.00070282,-0.00058937,-0.0000 7515,0.00028452,-0.00049354,-0.00072467,0.00028940,0.00068404,-0.00003 479,-0.00070123,-0.00058879,0.00007180,0.00028309,-0.00049058,0.000717 76,0.00028963,-0.00311598,-0.00209272,0.00083252,0.00065651,0.00020088 ,-0.00036926,-0.00304738,0.00206616,0.00086021,0.00064551,-0.00019521, -0.00036777,0.00610490,0.01461459,-0.01369404,0.00618906,-0.01456993,- 0.01408313,-0.05993734,0.00090914,-0.28017599,0.05731450,-0.00096534,0 .31152105,-0.00055272,0.00043488,0.00001062,0.00064090,0.00023225,0.00 050110,0.00063770,-0.00022880,0.00049577,-0.00054614,-0.00043796,0.000 00863,-0.00006618,-0.00001504,0.00001370,-0.00001469,-0.00005456,-0.00 003804,-0.00001540,0.00005465,-0.00003774,-0.00006618,0.00001482,0.000 01401,-0.00003795,0.00002259,-0.00012400,-0.00010905,-0.00004127,-0.00 011111,0.00002829,-0.00005063,0.00009784,-0.00003776,-0.00002198,-0.00 012377,-0.00010917,0.00004135,-0.00011039,0.00002961,0.00005003,0.0000 9896,-0.00012606,0.00120620,-0.00234196,-0.00029367,0.00016078,-0.0000 8344,-0.00013406,-0.00118861,-0.00235615,-0.00029144,-0.00015975,-0.00 008190,-0.00907120,-0.00943161,0.00722585,-0.00911355,0.00936437,0.007 30130,-0.30028627,0.00007781,-0.05117618,-0.00654280,0.00000745,-0.003 48820,0.32607779,0.00047930,0.00017201,-0.00021092,-0.00061183,0.00004 348,0.00023517,0.00061273,0.00004219,-0.00023027,-0.00048598,0.0001611 5,0.00021044,-0.00002156,0.00000617,0.00004328,0.00003330,0.00000850,0 .00001164,-0.00003235,0.00000798,-0.00001158,0.00002145,0.00000628,-0. 00004318,-0.00008764,-0.00000041,-0.00007199,-0.00000394,0.00003418,0. 00002165,0.00001970,0.00001189,-0.00008306,0.00008481,0.00000007,0.000 07456,0.00000563,0.00003398,-0.00002254,-0.00001884,0.00000783,0.00008 357,-0.00125087,-0.00450860,0.00280910,0.00081802,-0.00003812,0.000262 58,0.00123397,-0.00448394,-0.00284650,-0.00081942,-0.00004026,-0.00026 261,-0.03388226,-0.00271474,0.00723824,0.03372881,-0.00258123,-0.00727 509,0.00009868,-0.05146239,0.00004549,0.00011525,0.00668087,0.00004039 ,-0.00003698,0.05861312,0.00066579,-0.00075267,-0.00006866,-0.00072704 ,-0.00006334,-0.00045950,-0.00072009,0.00006006,-0.00045698,0.00065481 ,0.00075781,-0.00006338,0.00001121,0.00001487,0.00004577,0.00002596,0. 00000758,0.00011223,0.00002627,-0.00000806,0.00011227,0.00001162,-0.00 001504,0.00004532,0.00047112,0.00007585,-0.00032001,-0.00028660,-0.000 01304,0.00014906,-0.00019759,-0.00047280,0.00012826,0.00047089,-0.0000 7360,-0.00032056,-0.00028678,0.00001171,0.00014880,-0.00019809,0.00047 242,0.00013206,0.00185858,-0.00168599,-0.00056295,0.00037258,0.0000347 0,-0.00001376,0.00187601,0.00166124,-0.00056559,0.00036494,-0.00003480 ,-0.00001699,0.02097658,0.00445795,0.00398920,0.02124547,-0.00449734,0 .00389312,-0.05947590,0.00005179,-0.06990556,-0.03144482,0.00002906,-0 .00420755,0.04430508,-0.00001837,0.06820539||0.00000357,-0.00002417,-0 .00001282,0.01614213,0.00570673,0.00985799,0.01613677,-0.00573590,0.00 982457,0.00000800,0.00002230,-0.00001835,0.00000110,0.00000608,0.00000 451,0.00000134,-0.00000093,-0.00000762,-0.00000071,0.00000055,-0.00000 462,0.00000025,-0.00000425,0.00000352,0.00000736,-0.00000608,0.0000007 8,0.00000271,0.00000324,-0.00000288,0.00000809,-0.00000333,0.00000674, -0.00000027,0.00000887,-0.00000346,-0.00000047,-0.00000213,0.00000106, 0.00000012,-0.00000244,0.00000116,-0.01616745,0.00575340,-0.00981298,0 .00000517,0.00000139,0.00000267,-0.01614763,-0.00571590,-0.00985186,-0 .00000198,0.00000019,0.00000662,0.00000658,-0.00000677,0.00000189,-0.0 0001016,0.00000101,0.00000522,0.00001512,0.00000238,-0.00000960,-0.000 00764,-0.00000055,0.00000328,-0.00000198,-0.00000366,0.00000423|||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 12 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:07:26 2017.