Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5792. 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 22-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_endo_optimisationB3L.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76677 0.65495 0. C 2.08311 1.18386 0.63549 C 2.08299 -1.4209 0.63505 C 0.7668 -0.8916 -0.00051 H -0.0946 1.03737 0.57588 H 0.65042 1.04743 -1.02395 H -0.09475 -1.27447 0.57476 H 0.65093 -1.2834 -1.02479 C 2.20619 0.55192 2.00621 H 2.28392 1.1907 2.87131 C 2.20609 -0.78944 2.00597 H 2.28374 -1.42853 2.87084 H 2.09989 -2.52698 0.68055 H 2.10028 2.28992 0.6813 C 3.23482 -0.89783 -0.26622 H 3.21212 -1.35204 -1.27445 C 3.23481 0.66093 -0.26611 H 3.21177 1.11533 -1.27426 O 4.52983 1.03354 0.25285 O 4.52971 -1.27056 0.25309 C 5.1325 -0.11846 0.87187 H 6.1955 -0.11848 0.59612 H 4.91354 -0.11839 1.94885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,4) 1.5466 estimate D2E/DX2 ! ! R3 R(1,5) 1.1045 estimate D2E/DX2 ! ! R4 R(1,6) 1.1027 estimate D2E/DX2 ! ! R5 R(2,9) 1.5144 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5533 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.5144 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5533 estimate D2E/DX2 ! ! R12 R(4,7) 1.1044 estimate D2E/DX2 ! ! R13 R(4,8) 1.1028 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.3414 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.106 estimate D2E/DX2 ! ! R18 R(15,17) 1.5588 estimate D2E/DX2 ! ! R19 R(15,20) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,19) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8994 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2358 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.3562 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2693 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.8308 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.1785 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.27 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.7135 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.0234 estimate D2E/DX2 ! ! A10 A(9,2,14) 112.2201 estimate D2E/DX2 ! ! A11 A(9,2,17) 108.9435 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4169 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.2759 estimate D2E/DX2 ! ! A14 A(4,3,13) 111.7091 estimate D2E/DX2 ! ! A15 A(4,3,15) 106.0204 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.218 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.9402 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4237 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8999 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2717 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.8294 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.2386 estimate D2E/DX2 ! ! A23 A(3,4,8) 110.3499 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.1806 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.005 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.6532 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.3418 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.6542 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.0037 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.3421 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0501 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6768 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.6765 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2501 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.8994 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9566 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6757 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0435 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.6828 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2528 estimate D2E/DX2 ! ! A41 A(15,17,19) 104.9547 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.9009 estimate D2E/DX2 ! ! A43 A(17,19,21) 108.8687 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.8678 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2692 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2891 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7447 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2946 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7394 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0346 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.764 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.1357 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 61.5307 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.3356 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -57.0361 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -177.3697 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -177.2904 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3379 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -60.9957 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0175 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.4996 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -122.2192 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.4592 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0228 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.3041 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 122.2628 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.2552 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0261 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -122.3363 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.6634 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7234 estimate D2E/DX2 ! ! D22 D(14,2,9,11) -179.2769 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 123.3131 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -56.6872 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -61.4011 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 66.5816 estimate D2E/DX2 ! ! D27 D(1,2,17,19) -177.3198 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 53.7579 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -178.2594 estimate D2E/DX2 ! ! D30 D(9,2,17,19) -62.1609 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 177.426 estimate D2E/DX2 ! ! D32 D(14,2,17,18) -54.5914 estimate D2E/DX2 ! ! D33 D(14,2,17,19) 61.5072 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7379 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.3666 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 177.2587 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.1082 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 57.0037 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.371 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -61.5543 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 177.3411 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 60.9664 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.6603 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 122.3428 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.2829 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.714 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 56.6883 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -123.3086 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -66.5966 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 61.3883 estimate D2E/DX2 ! ! D51 D(4,3,15,20) 177.3064 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 178.2406 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -53.7744 estimate D2E/DX2 ! ! D54 D(11,3,15,20) 62.1436 estimate D2E/DX2 ! ! D55 D(13,3,15,16) 54.573 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -177.4421 estimate D2E/DX2 ! ! D57 D(13,3,15,20) -61.5241 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0028 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 179.9994 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -179.9975 estimate D2E/DX2 ! ! D61 D(10,9,11,12) -0.0009 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0113 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.7342 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.12 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 126.7644 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.019 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -113.1269 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -120.0916 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 113.1629 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0171 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -103.888 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 135.1458 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 14.8773 estimate D2E/DX2 ! ! D74 D(2,17,19,21) 103.8602 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -14.906 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -135.1774 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 24.4533 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 138.9838 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -94.1379 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -24.441 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -138.9677 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 94.1538 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 0.766773 0.654952 0.000000 2 6 0 2.083111 1.183859 0.635490 3 6 0 2.082987 -1.420900 0.635047 4 6 0 0.766803 -0.891605 -0.000508 5 1 0 -0.094600 1.037371 0.575882 6 1 0 0.650419 1.047433 -1.023948 7 1 0 -0.094753 -1.274469 0.574758 8 1 0 0.650928 -1.283397 -1.024787 9 6 0 2.206189 0.551924 2.006209 10 1 0 2.283922 1.190695 2.871305 11 6 0 2.206090 -0.789441 2.005975 12 1 0 2.283742 -1.428531 2.870844 13 1 0 2.099886 -2.526978 0.680546 14 1 0 2.100277 2.289921 0.681304 15 6 0 3.234816 -0.897831 -0.266222 16 1 0 3.212115 -1.352038 -1.274451 17 6 0 3.234811 0.660933 -0.266114 18 1 0 3.211774 1.115330 -1.274256 19 8 0 4.529829 1.033543 0.252851 20 8 0 4.529707 -1.270560 0.253087 21 6 0 5.132498 -0.118460 0.871867 22 1 0 6.195498 -0.118478 0.596119 23 1 0 4.913535 -0.118394 1.948846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554457 0.000000 3 C 2.538674 2.604759 0.000000 4 C 1.546557 2.538644 1.554485 0.000000 5 H 1.104467 2.183446 3.284582 2.189792 0.000000 6 H 1.102746 2.196578 3.301088 2.195642 1.764826 7 H 2.189803 3.284837 2.183490 1.104443 2.311840 8 H 2.195633 3.300761 2.196531 1.102758 2.916148 9 C 2.471317 1.514385 2.405680 2.860511 2.752294 10 H 3.291376 2.244825 3.444075 3.858100 3.309055 11 C 2.860392 2.405674 1.514377 2.471428 3.267351 12 H 3.857958 3.444073 2.244805 3.291513 4.123595 13 H 3.516392 3.711148 1.107142 2.217068 4.187040 14 H 2.217100 1.107144 3.711150 3.516408 2.529324 15 C 2.928010 2.544198 1.553254 2.482283 3.941974 16 H 3.410562 3.369466 2.219427 2.795439 4.479662 17 C 2.482350 1.553304 2.544173 2.927795 3.454800 18 H 2.795301 2.219393 3.369282 3.410001 3.789617 19 O 3.790495 2.481015 3.486746 4.234472 4.635699 20 O 4.234539 3.486580 2.480914 3.790431 5.178316 21 C 4.518614 3.324255 3.324447 4.518637 5.361540 22 H 5.515851 4.313857 4.313996 5.515833 6.395446 23 H 4.646687 3.381134 3.381507 4.646851 5.319985 6 7 8 9 10 6 H 0.000000 7 H 2.915883 0.000000 8 H 2.330830 1.764841 0.000000 9 C 3.442063 3.267889 3.869648 0.000000 10 H 4.226328 4.124228 4.895644 1.078175 0.000000 11 C 3.869710 2.752728 3.442098 1.341365 2.162358 12 H 4.895666 3.309529 4.226474 2.162362 2.619226 13 H 4.216950 2.529113 2.560104 3.353852 4.319072 14 H 2.560029 4.187408 4.216629 2.187973 2.457260 15 C 3.322245 3.454726 2.720397 2.885101 3.887186 16 H 3.518878 3.789587 2.574242 3.924244 4.951194 17 C 2.720804 3.941934 3.321514 2.496677 3.320879 18 H 2.574452 4.479187 3.517678 3.477079 4.248796 19 O 4.084144 5.178542 4.695364 2.950512 3.453273 20 O 4.696039 4.635636 4.083877 3.434184 4.237498 21 C 5.004244 5.361789 5.003883 3.209273 3.718336 22 H 5.893375 6.395626 5.892930 4.283968 4.710715 23 H 5.326426 5.320486 5.326307 2.789684 3.078881 11 12 13 14 15 11 C 0.000000 12 H 1.078176 0.000000 13 H 2.187939 2.457192 0.000000 14 H 3.353866 4.319101 4.816899 0.000000 15 C 2.496579 3.320748 2.199672 3.513794 0.000000 16 H 3.477038 4.248670 2.537627 4.280774 1.106049 17 C 2.885176 3.887274 3.513829 2.199630 1.558764 18 H 3.924216 4.951194 4.280649 2.537578 2.251551 19 O 3.434600 4.237995 4.331842 2.768534 2.382583 20 O 2.950134 3.452820 2.768635 4.331573 1.444075 21 C 3.209405 3.718549 3.877409 3.876980 2.346031 22 H 4.284071 4.710886 4.752056 4.751682 3.180670 23 H 2.789951 3.079343 3.914905 3.914213 2.886546 16 17 18 19 20 16 H 0.000000 17 C 2.251513 0.000000 18 H 2.467368 1.106055 0.000000 19 O 3.124103 1.444034 2.018914 0.000000 20 O 2.018925 2.382644 3.124451 2.304103 0.000000 21 C 3.133092 2.345990 3.133251 1.439966 1.439993 22 H 3.731123 3.180659 3.731380 2.054127 2.054221 23 H 3.847902 2.886436 3.847915 2.085806 2.085763 21 22 23 21 C 0.000000 22 H 1.098183 0.000000 23 H 1.099013 1.863679 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 2.040221 -0.773453 -0.536343 2 6 0 0.723883 -1.302360 0.099147 3 6 0 0.724007 1.302399 0.098704 4 6 0 2.040191 0.773104 -0.536851 5 1 0 2.901594 -1.155872 0.039539 6 1 0 2.156575 -1.165934 -1.560291 7 1 0 2.901747 1.155968 0.038415 8 1 0 2.156066 1.164896 -1.561130 9 6 0 0.600805 -0.670425 1.469866 10 1 0 0.523072 -1.309196 2.334962 11 6 0 0.600904 0.670940 1.469632 12 1 0 0.523252 1.310030 2.334501 13 1 0 0.707108 2.408477 0.144203 14 1 0 0.706717 -2.408422 0.144961 15 6 0 -0.427822 0.779330 -0.802565 16 1 0 -0.405121 1.233537 -1.810794 17 6 0 -0.427817 -0.779434 -0.802457 18 1 0 -0.404780 -1.233831 -1.810599 19 8 0 -1.722835 -1.152044 -0.283492 20 8 0 -1.722713 1.152059 -0.283256 21 6 0 -2.325504 -0.000041 0.335524 22 1 0 -3.388504 -0.000023 0.059776 23 1 0 -2.106541 -0.000107 1.412503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269129 1.1689709 1.0615605 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 673.3957368324 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= 8.89D-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=164758057. 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) = -500.580886318 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14338 -19.14337 -10.27060 -10.23982 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49655 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42451 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37523 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26335 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09037 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13863 0.14088 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23269 0.23914 Alpha virt. eigenvalues -- 0.25362 0.28705 0.30580 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56052 0.56512 0.58067 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65559 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73103 0.74872 Alpha virt. eigenvalues -- 0.79249 0.80416 0.81913 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88540 0.89104 0.90077 0.91516 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97228 0.98338 1.01660 Alpha virt. eigenvalues -- 1.06266 1.10886 1.11575 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21367 1.26272 1.28298 1.30350 Alpha virt. eigenvalues -- 1.39417 1.39422 1.47800 1.48992 1.50921 Alpha virt. eigenvalues -- 1.58531 1.62198 1.64345 1.68471 1.70453 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74900 1.75297 1.76024 Alpha virt. eigenvalues -- 1.80418 1.82723 1.83030 1.86333 1.86747 Alpha virt. eigenvalues -- 1.92174 1.95435 1.96245 1.96576 1.98462 Alpha virt. eigenvalues -- 2.02642 2.03329 2.05959 2.06123 2.10107 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20951 2.21995 2.22737 Alpha virt. eigenvalues -- 2.24044 2.27071 2.29011 2.30057 2.36057 Alpha virt. eigenvalues -- 2.39369 2.40472 2.43588 2.43880 2.46793 Alpha virt. eigenvalues -- 2.47786 2.54224 2.59413 2.61430 2.65745 Alpha virt. eigenvalues -- 2.66301 2.69371 2.69577 2.70084 2.74811 Alpha virt. eigenvalues -- 2.77571 2.84214 2.86883 2.89207 2.92715 Alpha virt. eigenvalues -- 2.97418 3.13473 4.00058 4.17361 4.18045 Alpha virt. eigenvalues -- 4.26865 4.30016 4.42951 4.43199 4.56434 Alpha virt. eigenvalues -- 4.56628 4.71904 4.98232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119574 0.324300 -0.043302 0.350661 0.365773 0.360634 2 C 0.324300 5.078328 0.006078 -0.043299 -0.025623 -0.035453 3 C -0.043302 0.006078 5.078289 0.324307 0.001582 0.001165 4 C 0.350661 -0.043299 0.324307 5.119589 -0.031499 -0.033263 5 H 0.365773 -0.025623 0.001582 -0.031499 0.590344 -0.037344 6 H 0.360634 -0.035453 0.001165 -0.033263 -0.037344 0.608063 7 H -0.031497 0.001587 -0.025612 0.365775 -0.010912 0.004489 8 H -0.033264 0.001160 -0.035466 0.360639 0.004491 -0.008947 9 C -0.031787 0.358597 -0.042512 -0.031496 -0.004831 0.005333 10 H 0.003128 -0.044147 0.005173 -0.000074 0.000597 -0.000189 11 C -0.031490 -0.042521 0.358594 -0.031777 0.002186 0.000990 12 H -0.000074 0.005174 -0.044146 0.003129 -0.000019 0.000019 13 H 0.005142 0.000119 0.369025 -0.035479 -0.000131 -0.000145 14 H -0.035472 0.369020 0.000119 0.005142 -0.002446 -0.001912 15 C -0.015255 -0.047082 0.340603 -0.036225 0.000212 0.001406 16 H 0.000281 0.002813 -0.057024 0.000324 0.000020 -0.000350 17 C -0.036219 0.340590 -0.047079 -0.015261 0.003856 -0.004648 18 H 0.000327 -0.057032 0.002811 0.000281 -0.000217 0.005100 19 O 0.002984 -0.050802 0.000030 0.000216 -0.000063 0.000057 20 O 0.000216 0.000024 -0.050818 0.002984 0.000001 0.000001 21 C -0.000067 -0.000443 -0.000438 -0.000067 0.000002 -0.000004 22 H 0.000013 -0.000392 -0.000393 0.000013 0.000000 0.000000 23 H -0.000109 0.002880 0.002879 -0.000109 0.000002 -0.000003 7 8 9 10 11 12 1 C -0.031497 -0.033264 -0.031787 0.003128 -0.031490 -0.000074 2 C 0.001587 0.001160 0.358597 -0.044147 -0.042521 0.005174 3 C -0.025612 -0.035466 -0.042512 0.005173 0.358594 -0.044146 4 C 0.365775 0.360639 -0.031496 -0.000074 -0.031777 0.003129 5 H -0.010912 0.004491 -0.004831 0.000597 0.002186 -0.000019 6 H 0.004489 -0.008947 0.005333 -0.000189 0.000990 0.000019 7 H 0.590324 -0.037342 0.002184 -0.000019 -0.004828 0.000595 8 H -0.037342 0.608073 0.000990 0.000019 0.005332 -0.000189 9 C 0.002184 0.000990 4.947642 0.369105 0.660057 -0.046767 10 H -0.000019 0.000019 0.369105 0.589131 -0.046767 -0.006059 11 C -0.004828 0.005332 0.660057 -0.046767 4.947611 0.369106 12 H 0.000595 -0.000189 -0.046767 -0.006059 0.369106 0.589130 13 H -0.002448 -0.001909 0.005950 -0.000128 -0.036213 -0.005898 14 H -0.000131 -0.000145 -0.036211 -0.005898 0.005950 -0.000128 15 C 0.003855 -0.004651 -0.027343 0.000099 -0.026556 0.002319 16 H -0.000217 0.005103 0.000678 0.000017 0.005471 -0.000168 17 C 0.000212 0.001408 -0.026547 0.002319 -0.027349 0.000099 18 H 0.000020 -0.000351 0.005469 -0.000168 0.000678 0.000017 19 O 0.000001 0.000001 0.005841 0.000197 -0.001080 -0.000030 20 O -0.000063 0.000057 -0.001083 -0.000030 0.005850 0.000197 21 C 0.000002 -0.000004 -0.000449 -0.000157 -0.000451 -0.000156 22 H 0.000000 0.000000 0.000435 -0.000003 0.000435 -0.000003 23 H 0.000002 -0.000003 0.001996 0.000419 0.001985 0.000418 13 14 15 16 17 18 1 C 0.005142 -0.035472 -0.015255 0.000281 -0.036219 0.000327 2 C 0.000119 0.369020 -0.047082 0.002813 0.340590 -0.057032 3 C 0.369025 0.000119 0.340603 -0.057024 -0.047079 0.002811 4 C -0.035479 0.005142 -0.036225 0.000324 -0.015261 0.000281 5 H -0.000131 -0.002446 0.000212 0.000020 0.003856 -0.000217 6 H -0.000145 -0.001912 0.001406 -0.000350 -0.004648 0.005100 7 H -0.002448 -0.000131 0.003855 -0.000217 0.000212 0.000020 8 H -0.001909 -0.000145 -0.004651 0.005103 0.001408 -0.000351 9 C 0.005950 -0.036211 -0.027343 0.000678 -0.026547 0.005469 10 H -0.000128 -0.005898 0.000099 0.000017 0.002319 -0.000168 11 C -0.036213 0.005950 -0.026556 0.005471 -0.027349 0.000678 12 H -0.005898 -0.000128 0.002319 -0.000168 0.000099 0.000017 13 H 0.605006 0.000002 -0.035645 -0.003873 0.005010 -0.000145 14 H 0.000002 0.605004 0.005011 -0.000145 -0.035654 -0.003870 15 C -0.035645 0.005011 4.900720 0.365948 0.324440 -0.032253 16 H -0.003873 -0.000145 0.365948 0.615769 -0.032261 -0.004910 17 C 0.005010 -0.035654 0.324440 -0.032261 4.900700 0.365952 18 H -0.000145 -0.003870 -0.032253 -0.004910 0.365952 0.615763 19 O -0.000059 0.000565 -0.036127 0.002222 0.239162 -0.042974 20 O 0.000563 -0.000059 0.239144 -0.042976 -0.036112 0.002223 21 C -0.000357 -0.000358 -0.054754 0.006336 -0.054751 0.006337 22 H -0.000002 -0.000002 0.003501 0.000139 0.003505 0.000138 23 H 0.000105 0.000106 0.000773 -0.000474 0.000766 -0.000474 19 20 21 22 23 1 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 2 C -0.050802 0.000024 -0.000443 -0.000392 0.002880 3 C 0.000030 -0.050818 -0.000438 -0.000393 0.002879 4 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 5 H -0.000063 0.000001 0.000002 0.000000 0.000002 6 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 7 H 0.000001 -0.000063 0.000002 0.000000 0.000002 8 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 9 C 0.005841 -0.001083 -0.000449 0.000435 0.001996 10 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 11 C -0.001080 0.005850 -0.000451 0.000435 0.001985 12 H -0.000030 0.000197 -0.000156 -0.000003 0.000418 13 H -0.000059 0.000563 -0.000357 -0.000002 0.000105 14 H 0.000565 -0.000059 -0.000358 -0.000002 0.000106 15 C -0.036127 0.239144 -0.054754 0.003501 0.000773 16 H 0.002222 -0.042976 0.006336 0.000139 -0.000474 17 C 0.239162 -0.036112 -0.054751 0.003505 0.000766 18 H -0.042974 0.002223 0.006337 0.000138 -0.000474 19 O 8.276326 -0.048564 0.254597 -0.033378 -0.049096 20 O -0.048564 8.276394 0.254583 -0.033372 -0.049108 21 C 0.254597 0.254583 4.665041 0.363691 0.353324 22 H -0.033378 -0.033372 0.363691 0.608158 -0.058016 23 H -0.049096 -0.049108 0.353324 -0.058016 0.656752 Mulliken charges: 1 1 C -0.274498 2 C -0.143874 3 C -0.143863 4 C -0.274511 5 H 0.144019 6 H 0.135002 7 H 0.144024 8 H 0.134999 9 C -0.115251 10 H 0.133435 11 C -0.115211 12 H 0.133437 13 H 0.131512 14 H 0.131513 15 C 0.127861 16 H 0.137279 17 C 0.127861 18 H 0.137279 19 O -0.520024 20 O -0.520053 21 C 0.208542 22 H 0.145532 23 H 0.134987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004524 2 C -0.012361 3 C -0.012351 4 C 0.004513 9 C 0.018184 11 C 0.018227 15 C 0.265140 17 C 0.265140 19 O -0.520024 20 O -0.520053 21 C 0.489061 Electronic spatial extent (au): = 1341.5727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= -0.0002 Z= 0.1980 Tot= 1.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1528 YY= -66.7135 ZZ= -61.9963 XY= 0.0005 XZ= -2.0731 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1986 YY= -1.7593 ZZ= 2.9579 XY= 0.0005 XZ= -2.0731 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7902 YYY= 0.0013 ZZZ= -1.9851 XYY= 6.9869 XXY= 0.0011 XXZ= 3.6065 XZZ= -5.4058 YZZ= -0.0008 YYZ= 1.8680 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7938 YYYY= -449.8741 ZZZZ= -349.8867 XXXY= 0.0025 XXXZ= -5.3622 YYYX= 0.0052 YYYZ= 0.0042 ZZZX= 2.1520 ZZZY= 0.0002 XXYY= -251.4198 XXZZ= -221.3315 YYZZ= -127.8383 XXYZ= -0.0010 YYXZ= 1.2571 ZZXY= -0.0028 N-N= 6.733957368324D+02 E-N=-2.512010049517D+03 KE= 4.958019400495D+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 -0.008736805 0.008361020 -0.000699837 2 6 -0.001096420 0.001552392 -0.004344457 3 6 -0.001125971 -0.001550652 -0.004346335 4 6 -0.008713653 -0.008358890 -0.000715436 5 1 0.005087290 -0.001280740 -0.003090911 6 1 0.001665676 -0.000841212 0.002903694 7 1 0.005077046 0.001280319 -0.003081855 8 1 0.001658835 0.000839377 0.002912906 9 6 0.000467729 -0.003007115 -0.006798781 10 1 0.000524048 -0.000148924 0.007344596 11 6 0.000461972 0.003008542 -0.006793248 12 1 0.000523842 0.000148181 0.007344642 13 1 0.000210271 0.008756461 -0.001310695 14 1 0.000198650 -0.008756546 -0.001308311 15 6 0.013457893 -0.006286446 0.003718366 16 1 -0.006653732 0.005504012 0.005093724 17 6 0.013430838 0.006277357 0.003722327 18 1 -0.006643323 -0.005510172 0.005097297 19 8 0.002072180 -0.012026630 0.005433065 20 8 0.002074679 0.012047749 0.005424027 21 6 -0.020150318 -0.000007920 -0.023250227 22 1 -0.001512309 -0.000003852 0.008232326 23 1 0.007721580 0.000003690 -0.001486874 ------------------------------------------------------------------- Cartesian Forces: Max 0.023250227 RMS 0.006502061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014020240 RMS 0.002962872 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20526 0.23535 0.24176 Eigenvalues --- 0.25531 0.25751 0.27097 0.27427 0.28073 Eigenvalues --- 0.30085 0.32904 0.32904 0.33021 0.33022 Eigenvalues --- 0.33193 0.33196 0.33379 0.33380 0.33792 Eigenvalues --- 0.33884 0.35836 0.36037 0.36216 0.36216 Eigenvalues --- 0.38999 0.39094 0.50958 RFO step: Lambda=-7.60716905D-03 EMin= 3.63908669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03188051 RMS(Int)= 0.00079506 Iteration 2 RMS(Cart)= 0.00076536 RMS(Int)= 0.00031441 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93750 0.00091 0.00000 0.00466 0.00466 2.94215 R2 2.92257 0.00291 0.00000 0.01421 0.01419 2.93676 R3 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R4 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R5 2.86177 -0.00009 0.00000 -0.00165 -0.00179 2.85999 R6 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R7 2.93532 -0.00285 0.00000 -0.01027 -0.01016 2.92516 R8 2.93755 0.00090 0.00000 0.00464 0.00463 2.94218 R9 2.86176 -0.00008 0.00000 -0.00164 -0.00178 2.85998 R10 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R11 2.93522 -0.00284 0.00000 -0.01022 -0.01010 2.92513 R12 2.08709 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R13 2.08391 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R14 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R15 2.53481 -0.00474 0.00000 -0.01004 -0.01037 2.52444 R16 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R17 2.09013 -0.00677 0.00000 -0.02003 -0.02003 2.07010 R18 2.94564 -0.00411 0.00000 -0.01639 -0.01622 2.92942 R19 2.72891 -0.00608 0.00000 -0.01548 -0.01552 2.71338 R20 2.09014 -0.00677 0.00000 -0.02004 -0.02004 2.07010 R21 2.72883 -0.00607 0.00000 -0.01546 -0.01550 2.71333 R22 2.72114 -0.01401 0.00000 -0.03413 -0.03399 2.68715 R23 2.72119 -0.01402 0.00000 -0.03415 -0.03401 2.68719 R24 2.07527 -0.00353 0.00000 -0.01019 -0.01019 2.06507 R25 2.07683 -0.00300 0.00000 -0.00867 -0.00867 2.06816 A1 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A2 1.90652 0.00021 0.00000 0.00164 0.00169 1.90822 A3 1.92608 -0.00037 0.00000 -0.01054 -0.01058 1.91550 A4 1.92456 0.00121 0.00000 0.01302 0.01297 1.93753 A5 1.93436 0.00067 0.00000 0.00214 0.00202 1.93638 A6 1.85316 -0.00005 0.00000 0.00521 0.00517 1.85834 A7 1.87221 0.00145 0.00000 0.01384 0.01385 1.88606 A8 1.94977 -0.00170 0.00000 -0.01091 -0.01088 1.93889 A9 1.85046 0.00146 0.00000 0.00681 0.00670 1.85716 A10 1.95861 0.00058 0.00000 0.00288 0.00279 1.96140 A11 1.90142 -0.00120 0.00000 0.00088 0.00095 1.90237 A12 1.92714 -0.00051 0.00000 -0.01245 -0.01252 1.91462 A13 1.87232 0.00145 0.00000 0.01381 0.01382 1.88614 A14 1.94969 -0.00169 0.00000 -0.01086 -0.01084 1.93885 A15 1.85040 0.00146 0.00000 0.00684 0.00673 1.85714 A16 1.95857 0.00058 0.00000 0.00290 0.00281 1.96138 A17 1.90137 -0.00120 0.00000 0.00088 0.00095 1.90232 A18 1.92726 -0.00051 0.00000 -0.01251 -0.01258 1.91467 A19 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90731 A20 1.92460 0.00120 0.00000 0.01301 0.01295 1.93755 A21 1.93434 0.00067 0.00000 0.00214 0.00203 1.93636 A22 1.90657 0.00021 0.00000 0.00165 0.00171 1.90828 A23 1.92597 -0.00037 0.00000 -0.01052 -0.01057 1.91540 A24 1.85320 -0.00005 0.00000 0.00518 0.00514 1.85834 A25 2.07703 0.00461 0.00000 0.03020 0.03019 2.10722 A26 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A27 2.20508 -0.00452 0.00000 -0.02427 -0.02429 2.18079 A28 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99519 A29 2.07701 0.00462 0.00000 0.03022 0.03020 2.10721 A30 2.20509 -0.00452 0.00000 -0.02428 -0.02430 2.18079 A31 1.95564 -0.00292 0.00000 -0.03973 -0.04117 1.91447 A32 1.91422 0.00013 0.00000 -0.00345 -0.00356 1.91066 A33 1.94912 0.00291 0.00000 0.03658 0.03648 1.98560 A34 1.99404 -0.00023 0.00000 -0.02961 -0.03092 1.96312 A35 1.81339 0.00194 0.00000 0.04138 0.04217 1.85556 A36 1.83184 -0.00146 0.00000 0.00244 0.00219 1.83403 A37 1.91420 0.00013 0.00000 -0.00342 -0.00353 1.91067 A38 1.95553 -0.00292 0.00000 -0.03968 -0.04112 1.91441 A39 1.94923 0.00291 0.00000 0.03654 0.03643 1.98567 A40 1.99409 -0.00024 0.00000 -0.02964 -0.03095 1.96314 A41 1.83181 -0.00145 0.00000 0.00247 0.00223 1.83404 A42 1.81341 0.00194 0.00000 0.04133 0.04212 1.85553 A43 1.90012 -0.00075 0.00000 -0.01070 -0.01047 1.88965 A44 1.90010 -0.00074 0.00000 -0.01067 -0.01044 1.88966 A45 1.85475 0.00460 0.00000 0.02646 0.02614 1.88089 A46 1.87255 0.00103 0.00000 0.01718 0.01651 1.88906 A47 1.91541 0.00086 0.00000 0.00900 0.00872 1.92413 A48 1.87264 0.00102 0.00000 0.01712 0.01645 1.88909 A49 1.91531 0.00086 0.00000 0.00905 0.00877 1.92409 A50 2.02519 -0.00736 0.00000 -0.07065 -0.07063 1.95455 D1 -0.95581 -0.00017 0.00000 -0.00502 -0.00507 -0.96089 D2 -3.10905 -0.00081 0.00000 -0.01114 -0.01101 -3.12007 D3 1.07391 -0.00015 0.00000 0.00588 0.00610 1.08002 D4 1.15778 0.00045 0.00000 0.00532 0.00520 1.16297 D5 -0.99547 -0.00019 0.00000 -0.00079 -0.00074 -0.99621 D6 -3.09568 0.00047 0.00000 0.01623 0.01637 -3.07931 D7 -3.09430 0.00030 0.00000 0.00655 0.00638 -3.08792 D8 1.03564 -0.00034 0.00000 0.00044 0.00044 1.03608 D9 -1.06458 0.00032 0.00000 0.01746 0.01755 -1.04702 D10 0.00031 0.00000 0.00000 -0.00005 -0.00005 0.00026 D11 2.10311 0.00000 0.00000 0.00337 0.00331 2.10642 D12 -2.13313 0.00109 0.00000 0.01911 0.01910 -2.11403 D13 -2.10241 0.00000 0.00000 -0.00345 -0.00339 -2.10580 D14 0.00040 0.00000 0.00000 -0.00004 -0.00004 0.00036 D15 2.04734 0.00109 0.00000 0.01571 0.01576 2.06310 D16 2.13389 -0.00110 0.00000 -0.01924 -0.01923 2.11466 D17 -2.04649 -0.00109 0.00000 -0.01582 -0.01587 -2.06236 D18 0.00046 0.00000 0.00000 -0.00008 -0.00008 0.00038 D19 -2.13517 0.00098 0.00000 0.00966 0.00971 -2.12546 D20 1.00642 0.00104 0.00000 0.00749 0.00754 1.01396 D21 0.01263 0.00022 0.00000 0.00737 0.00744 0.02007 D22 -3.12897 0.00028 0.00000 0.00520 0.00527 -3.12370 D23 2.15222 -0.00089 0.00000 -0.00589 -0.00593 2.14629 D24 -0.98938 -0.00083 0.00000 -0.00806 -0.00809 -0.99747 D25 -1.07165 -0.00100 0.00000 -0.01073 -0.01088 -1.08253 D26 1.16207 -0.00346 0.00000 -0.08327 -0.08273 1.07934 D27 -3.09482 -0.00102 0.00000 -0.03325 -0.03349 -3.12830 D28 0.93825 0.00086 0.00000 0.00925 0.00921 0.94746 D29 -3.11121 -0.00159 0.00000 -0.06329 -0.06264 3.10933 D30 -1.08491 0.00085 0.00000 -0.01326 -0.01340 -1.09831 D31 3.09667 0.00044 0.00000 0.00525 0.00513 3.10180 D32 -0.95280 -0.00202 0.00000 -0.06729 -0.06672 -1.01952 D33 1.07350 0.00043 0.00000 -0.01727 -0.01748 1.05603 D34 0.95536 0.00017 0.00000 0.00510 0.00515 0.96051 D35 -1.15832 -0.00045 0.00000 -0.00524 -0.00512 -1.16343 D36 3.09375 -0.00030 0.00000 -0.00645 -0.00628 3.08747 D37 3.10857 0.00081 0.00000 0.01125 0.01112 3.11970 D38 0.99490 0.00019 0.00000 0.00091 0.00086 0.99576 D39 -1.03622 0.00034 0.00000 -0.00030 -0.00030 -1.03652 D40 -1.07433 0.00015 0.00000 -0.00581 -0.00603 -1.08035 D41 3.09519 -0.00047 0.00000 -0.01615 -0.01629 3.07889 D42 1.06407 -0.00032 0.00000 -0.01736 -0.01745 1.04661 D43 -1.00636 -0.00104 0.00000 -0.00755 -0.00760 -1.01396 D44 2.13528 -0.00098 0.00000 -0.00968 -0.00973 2.12556 D45 3.12908 -0.00028 0.00000 -0.00531 -0.00538 3.12370 D46 -0.01246 -0.00022 0.00000 -0.00744 -0.00751 -0.01997 D47 0.98940 0.00082 0.00000 0.00803 0.00805 0.99745 D48 -2.15214 0.00089 0.00000 0.00590 0.00593 -2.14621 D49 -1.16233 0.00346 0.00000 0.08328 0.08273 -1.07960 D50 1.07143 0.00100 0.00000 0.01071 0.01086 1.08229 D51 3.09458 0.00101 0.00000 0.03319 0.03343 3.12801 D52 3.11089 0.00159 0.00000 0.06331 0.06266 -3.10964 D53 -0.93854 -0.00086 0.00000 -0.00926 -0.00922 -0.94776 D54 1.08461 -0.00085 0.00000 0.01322 0.01336 1.09797 D55 0.95248 0.00202 0.00000 0.06733 0.06676 1.01923 D56 -3.09695 -0.00044 0.00000 -0.00524 -0.00512 -3.10207 D57 -1.07380 -0.00043 0.00000 0.01724 0.01745 -1.05635 D58 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D59 3.14158 -0.00007 0.00000 0.00234 0.00226 -3.13934 D60 -3.14155 0.00007 0.00000 -0.00233 -0.00225 3.13939 D61 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D62 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D63 -2.21193 0.00401 0.00000 0.07951 0.07916 -2.13277 D64 2.09649 0.00268 0.00000 0.04279 0.04266 2.13915 D65 2.21246 -0.00401 0.00000 -0.07956 -0.07921 2.13324 D66 0.00033 0.00000 0.00000 -0.00006 -0.00006 0.00027 D67 -1.97444 -0.00134 0.00000 -0.03678 -0.03656 -2.01100 D68 -2.09599 -0.00268 0.00000 -0.04279 -0.04266 -2.13866 D69 1.97507 0.00134 0.00000 0.03671 0.03649 2.01155 D70 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D71 -1.81319 -0.00154 0.00000 -0.03114 -0.03124 -1.84443 D72 2.35874 -0.00076 0.00000 -0.02814 -0.02890 2.32984 D73 0.25966 -0.00074 0.00000 -0.01467 -0.01440 0.24526 D74 1.81270 0.00155 0.00000 0.03119 0.03130 1.84400 D75 -0.26016 0.00074 0.00000 0.01469 0.01442 -0.24573 D76 -2.35929 0.00077 0.00000 0.02820 0.02896 -2.33033 D77 0.42679 0.00030 0.00000 -0.01738 -0.01722 0.40957 D78 2.42572 0.00414 0.00000 0.02276 0.02316 2.44889 D79 -1.64302 -0.00379 0.00000 -0.04790 -0.04807 -1.69108 D80 -0.42658 -0.00030 0.00000 0.01736 0.01720 -0.40937 D81 -2.42544 -0.00415 0.00000 -0.02282 -0.02322 -2.44867 D82 1.64329 0.00378 0.00000 0.04785 0.04801 1.69131 Item Value Threshold Converged? Maximum Force 0.014020 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.177258 0.001800 NO RMS Displacement 0.031921 0.001200 NO Predicted change in Energy=-4.143080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765452 0.658707 -0.015032 2 6 0 2.077597 1.172586 0.646941 3 6 0 2.077458 -1.409644 0.646485 4 6 0 0.765468 -0.895358 -0.015513 5 1 0 -0.096081 1.051187 0.535349 6 1 0 0.687128 1.051492 -1.037196 7 1 0 -0.096247 -1.288221 0.534306 8 1 0 0.687535 -1.287496 -1.037956 9 6 0 2.184928 0.549164 2.021832 10 1 0 2.252307 1.171435 2.909976 11 6 0 2.184804 -0.786714 2.021596 12 1 0 2.252095 -1.409312 2.909518 13 1 0 2.098263 -2.502192 0.681660 14 1 0 2.098601 2.265119 0.682470 15 6 0 3.242212 -0.893545 -0.232727 16 1 0 3.156912 -1.312296 -1.241380 17 6 0 3.242194 0.656637 -0.232603 18 1 0 3.156613 1.075568 -1.241156 19 8 0 4.541716 1.030232 0.250388 20 8 0 4.541631 -1.267189 0.250589 21 6 0 5.150198 -0.118440 0.826870 22 1 0 6.208241 -0.118478 0.553497 23 1 0 5.007336 -0.118363 1.911931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556921 0.000000 3 C 2.537132 2.582230 0.000000 4 C 1.554065 2.537108 1.556936 0.000000 5 H 1.095080 2.179924 3.285166 2.198807 0.000000 6 H 1.097831 2.187324 3.290135 2.200045 1.756790 7 H 2.198824 3.285400 2.179983 1.095077 2.339408 8 H 2.200033 3.289856 2.187270 1.097832 2.925539 9 C 2.485101 1.513440 2.395841 2.872679 2.768513 10 H 3.321039 2.269769 3.437431 3.878248 3.341892 11 C 2.872570 2.395835 1.513438 2.485183 3.284700 12 H 3.878118 3.437426 2.269761 3.321146 4.147851 13 H 3.500434 3.675000 1.093312 2.200979 4.178882 14 H 2.200990 1.093312 3.675000 3.500434 2.512350 15 C 2.931077 2.529633 1.547909 2.486251 3.939051 16 H 3.332845 3.302320 2.176863 2.719483 4.395996 17 C 2.486280 1.547930 2.529609 2.930868 3.448116 18 H 2.719339 2.176833 3.302127 3.332316 3.706290 19 O 3.803768 2.499881 3.490338 4.247194 4.646591 20 O 4.247253 3.490138 2.499835 3.803745 5.192719 21 C 4.531969 3.337663 3.337885 4.532005 5.382978 22 H 5.527313 4.328718 4.328871 5.527305 6.411937 23 H 4.723410 3.442400 3.442810 4.723580 5.413658 6 7 8 9 10 6 H 0.000000 7 H 2.925329 0.000000 8 H 2.338988 1.756793 0.000000 9 C 3.442875 3.285191 3.870117 0.000000 10 H 4.247862 4.148424 4.907241 1.086537 0.000000 11 C 3.870174 2.768888 3.442885 1.335878 2.151308 12 H 4.907262 3.342306 4.247969 2.151307 2.580747 13 H 4.192187 2.512233 2.534308 3.333818 4.299378 14 H 2.534245 4.179179 4.191902 2.178496 2.486273 15 C 3.310407 3.448103 2.707391 2.877897 3.888526 16 H 3.424765 3.706303 2.477866 3.880507 4.921482 17 C 2.707701 3.939012 3.309763 2.492356 3.334771 18 H 2.478011 4.395550 3.423698 3.445049 4.249572 19 O 4.064010 5.192932 4.678291 2.987288 3.512085 20 O 4.678874 4.646596 4.063843 3.462728 4.273200 21 C 4.976190 5.383230 4.975905 3.265953 3.794849 22 H 5.863602 6.412117 5.863235 4.334605 4.781871 23 H 5.360047 5.414147 5.359980 2.902354 3.201540 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 2.178481 2.486242 0.000000 14 H 3.333823 4.299389 4.767311 0.000000 15 C 2.492287 3.334674 2.175424 3.481751 0.000000 16 H 3.445031 4.249477 2.496932 4.197514 1.095449 17 C 2.877977 3.888620 3.481761 2.175403 1.550182 18 H 3.880472 4.921471 4.197343 2.496950 2.213969 19 O 3.463164 4.273724 4.316767 2.771363 2.371293 20 O 2.986964 3.511706 2.771480 4.316494 1.435860 21 C 3.266117 3.795099 3.875263 3.874848 2.316019 22 H 4.334732 4.782069 4.752940 4.752611 3.164839 23 H 2.902655 3.202044 3.957134 3.956425 2.883770 16 17 18 19 20 16 H 0.000000 17 C 2.213956 0.000000 18 H 2.387864 1.095448 0.000000 19 O 3.103304 1.435831 2.035993 0.000000 20 O 2.036039 2.371312 3.103560 2.297421 0.000000 21 C 3.110649 2.315967 3.110749 1.421980 1.421998 22 H 3.735960 3.164837 3.736169 2.046635 2.046675 23 H 3.846156 2.883640 3.846115 2.072872 2.072858 21 22 23 21 C 0.000000 22 H 1.092789 0.000000 23 H 1.094425 1.813150 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 2.038868 -0.777235 -0.565594 2 6 0 0.730579 -1.291093 0.103982 3 6 0 0.730749 1.291137 0.103510 4 6 0 2.038870 0.776830 -0.566084 5 1 0 2.903575 -1.169723 -0.020217 6 1 0 2.111258 -1.170027 -1.588192 7 1 0 2.903765 1.169685 -0.021276 8 1 0 2.110877 1.168960 -1.588964 9 6 0 0.631233 -0.667661 1.479468 10 1 0 0.568999 -1.289926 2.367992 11 6 0 0.631373 0.668217 1.479224 12 1 0 0.569242 1.290820 2.367517 13 1 0 0.710163 2.383685 0.138798 14 1 0 0.709767 -2.383626 0.139639 15 6 0 -0.439092 0.775048 -0.768929 16 1 0 -0.359638 1.193792 -1.778062 17 6 0 -0.439094 -0.775134 -0.768795 18 1 0 -0.359370 -1.194072 -1.777825 19 8 0 -1.735797 -1.148710 -0.278272 20 8 0 -1.735681 1.148712 -0.278086 21 6 0 -2.340909 -0.000026 0.301722 22 1 0 -3.400521 0.000024 0.034492 23 1 0 -2.191756 -0.000098 1.385936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391058 1.1590876 1.0567570 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 674.1551695878 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000005 -0.003056 0.000004 Ang= 0.35 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=164758057. 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) = -500.585292996 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742646 0.001050403 -0.000621972 2 6 -0.000116671 0.000418371 0.000885813 3 6 -0.000129490 -0.000418197 0.000887491 4 6 -0.000734006 -0.001050829 -0.000623872 5 1 0.000690872 -0.000214172 0.000185900 6 1 0.000558848 -0.000228133 0.000033164 7 1 0.000690921 0.000213905 0.000188627 8 1 0.000554039 0.000227627 0.000033955 9 6 0.000043686 0.003887570 -0.001279729 10 1 0.000090559 -0.001080790 0.000857833 11 6 0.000043856 -0.003887879 -0.001279842 12 1 0.000090375 0.001080859 0.000858478 13 1 -0.000084429 -0.000379073 -0.000027961 14 1 -0.000088129 0.000378971 -0.000025952 15 6 0.005349366 -0.002314236 0.001608527 16 1 -0.001185713 0.000408839 -0.000778566 17 6 0.005333982 0.002315642 0.001604541 18 1 -0.001183980 -0.000410905 -0.000779450 19 8 -0.003070606 -0.005459984 0.001081599 20 8 -0.003074897 0.005467308 0.001074213 21 6 -0.007259244 -0.000005422 -0.008446283 22 1 0.002181720 -0.000000823 0.002028216 23 1 0.002041587 0.000000946 0.002535273 ------------------------------------------------------------------- Cartesian Forces: Max 0.008446283 RMS 0.002243271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005047131 RMS 0.000915664 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3558D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09279 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20630 0.23434 0.24217 Eigenvalues --- 0.25527 0.25744 0.27029 0.27415 0.28050 Eigenvalues --- 0.30101 0.31994 0.32904 0.32979 0.33022 Eigenvalues --- 0.33185 0.33194 0.33358 0.33380 0.33846 Eigenvalues --- 0.34374 0.34768 0.35897 0.36216 0.36249 Eigenvalues --- 0.38957 0.39032 0.51774 RFO step: Lambda=-5.07130605D-04 EMin= 3.65857863D-03 Quartic linear search produced a step of 0.17038. Iteration 1 RMS(Cart)= 0.00720773 RMS(Int)= 0.00008174 Iteration 2 RMS(Cart)= 0.00005038 RMS(Int)= 0.00006309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94215 -0.00008 0.00079 -0.00103 -0.00024 2.94191 R2 2.93676 0.00115 0.00242 0.00265 0.00506 2.94182 R3 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R4 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07347 R5 2.85999 -0.00047 -0.00030 -0.00169 -0.00201 2.85797 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.92516 -0.00015 -0.00173 0.00076 -0.00095 2.92421 R8 2.94218 -0.00008 0.00079 -0.00105 -0.00026 2.94192 R9 2.85998 -0.00047 -0.00030 -0.00169 -0.00201 2.85797 R10 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R11 2.92513 -0.00014 -0.00172 0.00078 -0.00092 2.92420 R12 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06640 R13 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R14 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R15 2.52444 0.00257 -0.00177 0.00622 0.00439 2.52883 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.07010 0.00065 -0.00341 0.00443 0.00102 2.07112 R18 2.92942 0.00010 -0.00276 0.00522 0.00245 2.93187 R19 2.71338 -0.00505 -0.00264 -0.01310 -0.01576 2.69763 R20 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R21 2.71333 -0.00504 -0.00264 -0.01307 -0.01572 2.69761 R22 2.68715 -0.00399 -0.00579 -0.00937 -0.01511 2.67204 R23 2.68719 -0.00399 -0.00579 -0.00938 -0.01513 2.67205 R24 2.06507 0.00160 -0.00174 0.00661 0.00488 2.06995 R25 2.06816 0.00225 -0.00148 0.00870 0.00722 2.07538 A1 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A2 1.90822 -0.00025 0.00029 -0.00366 -0.00336 1.90486 A3 1.91550 -0.00019 -0.00180 -0.00208 -0.00389 1.91160 A4 1.93753 -0.00001 0.00221 -0.00103 0.00117 1.93870 A5 1.93638 -0.00003 0.00034 -0.00148 -0.00116 1.93523 A6 1.85834 0.00031 0.00088 0.00500 0.00587 1.86421 A7 1.88606 0.00029 0.00236 0.00014 0.00249 1.88854 A8 1.93889 0.00019 -0.00185 0.00173 -0.00012 1.93877 A9 1.85716 -0.00084 0.00114 -0.00788 -0.00676 1.85040 A10 1.96140 -0.00001 0.00048 0.00273 0.00318 1.96458 A11 1.90237 -0.00003 0.00016 -0.00152 -0.00134 1.90103 A12 1.91462 0.00035 -0.00213 0.00410 0.00195 1.91657 A13 1.88614 0.00029 0.00235 0.00012 0.00246 1.88860 A14 1.93885 0.00019 -0.00185 0.00175 -0.00009 1.93876 A15 1.85714 -0.00084 0.00115 -0.00787 -0.00674 1.85039 A16 1.96138 -0.00001 0.00048 0.00274 0.00319 1.96457 A17 1.90232 -0.00003 0.00016 -0.00151 -0.00134 1.90098 A18 1.91467 0.00035 -0.00214 0.00408 0.00192 1.91659 A19 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A20 1.93755 -0.00001 0.00221 -0.00104 0.00116 1.93871 A21 1.93636 -0.00003 0.00035 -0.00147 -0.00115 1.93522 A22 1.90828 -0.00025 0.00029 -0.00368 -0.00338 1.90490 A23 1.91540 -0.00019 -0.00180 -0.00204 -0.00385 1.91155 A24 1.85834 0.00031 0.00088 0.00499 0.00586 1.86420 A25 2.10722 0.00143 0.00514 0.00589 0.01104 2.11825 A26 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A27 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16796 A28 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99697 A29 2.10721 0.00143 0.00515 0.00590 0.01104 2.11825 A30 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16796 A31 1.91447 -0.00037 -0.00701 0.00027 -0.00703 1.90744 A32 1.91066 0.00037 -0.00061 0.00248 0.00186 1.91252 A33 1.98560 0.00005 0.00622 -0.00603 0.00018 1.98578 A34 1.96312 -0.00019 -0.00527 -0.00184 -0.00734 1.95578 A35 1.85556 0.00078 0.00718 0.00755 0.01489 1.87044 A36 1.83403 -0.00065 0.00037 -0.00264 -0.00232 1.83171 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91441 -0.00037 -0.00701 0.00028 -0.00700 1.90741 A39 1.98567 0.00005 0.00621 -0.00602 0.00018 1.98584 A40 1.96314 -0.00019 -0.00527 -0.00185 -0.00736 1.95578 A41 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83171 A42 1.85553 0.00078 0.00718 0.00756 0.01489 1.87042 A43 1.88965 0.00052 -0.00178 0.00362 0.00189 1.89154 A44 1.88966 0.00052 -0.00178 0.00362 0.00189 1.89156 A45 1.88089 0.00033 0.00445 -0.00018 0.00419 1.88508 A46 1.88906 0.00062 0.00281 0.00623 0.00886 1.89792 A47 1.92413 0.00046 0.00149 0.00394 0.00534 1.92946 A48 1.88909 0.00062 0.00280 0.00623 0.00884 1.89794 A49 1.92409 0.00046 0.00149 0.00395 0.00535 1.92944 A50 1.95455 -0.00240 -0.01203 -0.01944 -0.03145 1.92310 D1 -0.96089 0.00027 -0.00086 0.00563 0.00476 -0.95612 D2 -3.12007 -0.00004 -0.00188 0.00100 -0.00085 -3.12092 D3 1.08002 -0.00006 0.00104 -0.00013 0.00095 1.08097 D4 1.16297 0.00020 0.00089 0.00404 0.00490 1.16787 D5 -0.99621 -0.00010 -0.00013 -0.00060 -0.00072 -0.99692 D6 -3.07931 -0.00012 0.00279 -0.00172 0.00109 -3.07822 D7 -3.08792 0.00032 0.00109 0.00678 0.00784 -3.08009 D8 1.03608 0.00001 0.00007 0.00214 0.00222 1.03830 D9 -1.04702 0.00000 0.00299 0.00102 0.00402 -1.04300 D10 0.00026 0.00000 -0.00001 -0.00010 -0.00011 0.00015 D11 2.10642 -0.00021 0.00056 -0.00329 -0.00274 2.10369 D12 -2.11403 0.00015 0.00325 0.00133 0.00458 -2.10944 D13 -2.10580 0.00021 -0.00058 0.00306 0.00249 -2.10331 D14 0.00036 0.00000 -0.00001 -0.00013 -0.00014 0.00022 D15 2.06310 0.00036 0.00268 0.00449 0.00718 2.07028 D16 2.11466 -0.00015 -0.00328 -0.00157 -0.00485 2.10981 D17 -2.06236 -0.00036 -0.00270 -0.00477 -0.00748 -2.06984 D18 0.00038 0.00000 -0.00001 -0.00015 -0.00016 0.00022 D19 -2.12546 -0.00043 0.00165 -0.00715 -0.00550 -2.13096 D20 1.01396 -0.00041 0.00128 -0.00597 -0.00468 1.00928 D21 0.02007 0.00000 0.00127 -0.00307 -0.00179 0.01827 D22 -3.12370 0.00002 0.00090 -0.00189 -0.00097 -3.12467 D23 2.14629 0.00042 -0.00101 0.00287 0.00185 2.14815 D24 -0.99747 0.00044 -0.00138 0.00405 0.00267 -0.99480 D25 -1.08253 -0.00008 -0.00185 0.00065 -0.00124 -1.08376 D26 1.07934 -0.00031 -0.01410 0.00018 -0.01382 1.06552 D27 -3.12830 0.00046 -0.00571 0.00607 0.00033 -3.12797 D28 0.94746 -0.00020 0.00157 -0.00412 -0.00256 0.94491 D29 3.10933 -0.00043 -0.01067 -0.00459 -0.01514 3.09419 D30 -1.09831 0.00033 -0.00228 0.00130 -0.00099 -1.09930 D31 3.10180 0.00000 0.00087 0.00094 0.00179 3.10359 D32 -1.01952 -0.00024 -0.01137 0.00047 -0.01079 -1.03031 D33 1.05603 0.00053 -0.00298 0.00636 0.00336 1.05938 D34 0.96051 -0.00027 0.00088 -0.00549 -0.00461 0.95590 D35 -1.16343 -0.00020 -0.00087 -0.00387 -0.00472 -1.16815 D36 3.08747 -0.00032 -0.00107 -0.00660 -0.00764 3.07983 D37 3.11970 0.00004 0.00189 -0.00084 0.00102 3.12072 D38 0.99576 0.00011 0.00015 0.00078 0.00091 0.99667 D39 -1.03652 -0.00001 -0.00005 -0.00196 -0.00201 -1.03854 D40 -1.08035 0.00006 -0.00103 0.00027 -0.00080 -1.08116 D41 3.07889 0.00012 -0.00278 0.00189 -0.00091 3.07798 D42 1.04661 0.00000 -0.00297 -0.00085 -0.00384 1.04277 D43 -1.01396 0.00041 -0.00129 0.00600 0.00470 -1.00926 D44 2.12556 0.00043 -0.00166 0.00712 0.00546 2.13102 D45 3.12370 -0.00003 -0.00092 0.00191 0.00097 3.12467 D46 -0.01997 0.00000 -0.00128 0.00303 0.00173 -0.01824 D47 0.99745 -0.00044 0.00137 -0.00401 -0.00264 0.99481 D48 -2.14621 -0.00042 0.00101 -0.00289 -0.00188 -2.14809 D49 -1.07960 0.00031 0.01410 -0.00011 0.01389 -1.06571 D50 1.08229 0.00008 0.00185 -0.00058 0.00131 1.08359 D51 3.12801 -0.00045 0.00570 -0.00597 -0.00024 3.12777 D52 -3.10964 0.00043 0.01068 0.00467 0.01522 -3.09441 D53 -0.94776 0.00020 -0.00157 0.00420 0.00264 -0.94511 D54 1.09797 -0.00033 0.00228 -0.00119 0.00110 1.09906 D55 1.01923 0.00024 0.01137 -0.00039 0.01088 1.03011 D56 -3.10207 0.00000 -0.00087 -0.00085 -0.00170 -3.10377 D57 -1.05635 -0.00053 0.00297 -0.00625 -0.00325 -1.05959 D58 0.00007 0.00000 0.00000 -0.00005 -0.00004 0.00003 D59 -3.13934 -0.00003 0.00038 -0.00124 -0.00087 -3.14021 D60 3.13939 0.00003 -0.00038 0.00121 0.00084 3.14022 D61 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 D62 0.00021 0.00000 0.00000 -0.00007 -0.00006 0.00014 D63 -2.13277 0.00034 0.01349 -0.00093 0.01248 -2.12028 D64 2.13915 -0.00012 0.00727 -0.00747 -0.00022 2.13893 D65 2.13324 -0.00034 -0.01350 0.00079 -0.01263 2.12061 D66 0.00027 0.00000 -0.00001 -0.00007 -0.00008 0.00019 D67 -2.01100 -0.00045 -0.00623 -0.00661 -0.01279 -2.02379 D68 -2.13866 0.00012 -0.00727 0.00733 0.00008 -2.13858 D69 2.01155 0.00045 0.00622 0.00646 0.01263 2.02418 D70 0.00029 0.00000 0.00000 -0.00008 -0.00008 0.00021 D71 -1.84443 -0.00018 -0.00532 0.00003 -0.00531 -1.84974 D72 2.32984 -0.00029 -0.00492 -0.00186 -0.00693 2.32291 D73 0.24526 -0.00013 -0.00245 -0.00205 -0.00445 0.24081 D74 1.84400 0.00018 0.00533 0.00008 0.00542 1.84942 D75 -0.24573 0.00013 0.00246 0.00218 0.00458 -0.24115 D76 -2.33033 0.00029 0.00493 0.00200 0.00708 -2.32325 D77 0.40957 -0.00005 -0.00293 -0.00343 -0.00635 0.40322 D78 2.44889 0.00119 0.00395 0.00708 0.01114 2.46003 D79 -1.69108 -0.00109 -0.00819 -0.01044 -0.01869 -1.70978 D80 -0.40937 0.00005 0.00293 0.00338 0.00630 -0.40307 D81 -2.44867 -0.00119 -0.00396 -0.00713 -0.01121 -2.45988 D82 1.69131 0.00109 0.00818 0.01039 0.01863 1.70994 Item Value Threshold Converged? Maximum Force 0.005047 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029425 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-3.570957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770073 0.660031 -0.018528 2 6 0 2.077852 1.175786 0.650289 3 6 0 2.077746 -1.412825 0.649831 4 6 0 0.770071 -0.896714 -0.018923 5 1 0 -0.091421 1.053175 0.528275 6 1 0 0.702251 1.051364 -1.041359 7 1 0 -0.091542 -1.290148 0.527485 8 1 0 0.702469 -1.287519 -1.041971 9 6 0 2.184917 0.550332 2.023103 10 1 0 2.253621 1.161515 2.919651 11 6 0 2.184842 -0.787869 2.022867 12 1 0 2.253492 -1.399377 2.919197 13 1 0 2.097467 -2.505257 0.683553 14 1 0 2.097690 2.268204 0.684390 15 6 0 3.240571 -0.894155 -0.229561 16 1 0 3.141340 -1.305632 -1.240517 17 6 0 3.240563 0.657326 -0.229387 18 1 0 3.141141 1.069035 -1.240228 19 8 0 4.533692 1.025526 0.250234 20 8 0 4.533613 -1.262456 0.250250 21 6 0 5.141251 -0.118477 0.817222 22 1 0 6.204829 -0.118503 0.555235 23 1 0 5.019831 -0.118482 1.908735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556794 0.000000 3 C 2.540363 2.588611 0.000000 4 C 1.556745 2.540352 1.556797 0.000000 5 H 1.093493 2.176159 3.286520 2.200831 0.000000 6 H 1.097235 2.183903 3.290036 2.201132 1.758884 7 H 2.200842 3.286666 2.176195 1.093494 2.343322 8 H 2.201127 3.289878 2.183869 1.097236 2.928274 9 C 2.486379 1.512374 2.398196 2.874996 2.769310 10 H 3.329459 2.276204 3.436603 3.882325 3.351065 11 C 2.874940 2.398199 1.512372 2.486430 3.287038 12 H 3.882258 3.436605 2.276200 3.329528 4.150919 13 H 3.503419 3.681245 1.093130 2.200651 4.180643 14 H 2.200655 1.093130 3.681245 3.503416 2.508561 15 C 2.926328 2.531937 1.547421 2.479465 3.933012 16 H 3.313608 3.295996 2.171667 2.698597 4.375311 17 C 2.479474 1.547426 2.531934 2.926203 3.439893 18 H 2.698481 2.171643 3.295870 3.313265 3.684740 19 O 3.790864 2.492743 3.483806 4.234654 4.633545 20 O 4.234671 3.483650 2.492701 3.790840 5.179805 21 C 4.517937 3.329775 3.329928 4.517965 5.370020 22 H 5.520136 4.326218 4.326319 5.520133 6.404399 23 H 4.730843 3.451674 3.451960 4.730959 5.422485 6 7 8 9 10 6 H 0.000000 7 H 2.928149 0.000000 8 H 2.338884 1.758878 0.000000 9 C 3.440968 3.287325 3.869112 0.000000 10 H 4.255407 4.151252 4.909001 1.087227 0.000000 11 C 3.869152 2.769544 3.440976 1.338201 2.146870 12 H 4.909021 3.351328 4.255471 2.146870 2.560892 13 H 4.191838 2.508507 2.531074 3.337464 4.297643 14 H 2.531040 4.180816 4.191674 2.179644 2.499094 15 C 3.299566 3.439899 2.693828 2.876707 3.888108 16 H 3.397683 3.684779 2.447006 3.874347 4.917505 17 C 2.693992 3.932992 3.299187 2.489889 3.338368 18 H 2.447048 4.375018 3.397024 3.439876 4.254508 19 O 4.043367 5.179961 4.658137 2.980875 3.513261 20 O 4.658471 4.633539 4.043282 3.456238 4.266111 21 C 4.952533 5.370185 4.952378 3.262111 3.794338 22 H 5.847741 6.404515 5.847532 4.331475 4.779222 23 H 5.358460 5.422802 5.358445 2.914983 3.211271 11 12 13 14 15 11 C 0.000000 12 H 1.087227 0.000000 13 H 2.179637 2.499083 0.000000 14 H 3.337469 4.297649 4.773461 0.000000 15 C 2.489838 3.338300 2.176261 3.484537 0.000000 16 H 3.439861 4.254442 2.496161 4.191274 1.095990 17 C 2.876766 3.888176 3.484546 2.176252 1.551481 18 H 3.874324 4.917498 4.191151 2.496187 2.210305 19 O 3.456548 4.266477 4.311541 2.768906 2.363798 20 O 2.980626 3.512973 2.768956 4.311352 1.427522 21 C 3.262211 3.794490 3.870298 3.870033 2.304347 22 H 4.331546 4.779332 4.752208 4.752015 3.162968 23 H 2.915179 3.211597 3.967112 3.966636 2.887861 16 17 18 19 20 16 H 0.000000 17 C 2.210302 0.000000 18 H 2.374667 1.095988 0.000000 19 O 3.097625 1.427511 2.040237 0.000000 20 O 2.040263 2.363809 3.097798 2.287982 0.000000 21 C 3.105361 2.304317 3.105435 1.413983 1.413990 22 H 3.744191 3.162976 3.744346 2.048056 2.048074 23 H 3.854328 2.887774 3.854302 2.072610 2.072597 21 22 23 21 C 0.000000 22 H 1.095370 0.000000 23 H 1.098246 1.798940 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 2.032688 -0.778524 -0.569080 2 6 0 0.728836 -1.294290 0.107353 3 6 0 0.728965 1.294321 0.106986 4 6 0 2.032703 0.778221 -0.569420 5 1 0 2.897360 -1.171695 -0.027336 6 1 0 2.094526 -1.169821 -1.592304 7 1 0 2.897499 1.171627 -0.028044 8 1 0 2.094326 1.169062 -1.592831 9 6 0 0.629804 -0.668884 1.480791 10 1 0 0.566336 -1.280098 2.377704 11 6 0 0.629890 0.669317 1.480602 12 1 0 0.566487 1.280794 2.377340 13 1 0 0.709452 2.386752 0.140862 14 1 0 0.709186 -2.386709 0.141530 15 6 0 -0.438987 0.775693 -0.765611 16 1 0 -0.345663 1.187205 -1.777116 17 6 0 -0.438993 -0.775788 -0.765493 18 1 0 -0.345485 -1.187462 -1.776912 19 8 0 -1.729299 -1.143993 -0.278334 20 8 0 -1.729198 1.143989 -0.278238 21 6 0 -2.333523 -0.000004 0.292236 22 1 0 -3.398614 0.000042 0.036472 23 1 0 -2.205724 -0.000039 1.383022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387895 1.1641886 1.0614433 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 675.1301260047 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000124 -0.000003 Ang= -0.01 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=164758057. 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) = -500.585670172 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021294 -0.000312896 -0.000027366 2 6 -0.000288006 -0.000620482 0.000758505 3 6 -0.000289791 0.000621133 0.000758297 4 6 0.000023096 0.000311761 -0.000027963 5 1 -0.000459705 -0.000082695 0.000173870 6 1 -0.000015890 -0.000056599 -0.000165012 7 1 -0.000458255 0.000083114 0.000175431 8 1 -0.000017883 0.000056893 -0.000165140 9 6 -0.000153207 0.001027506 -0.000226920 10 1 0.000027298 -0.000409547 -0.000181342 11 6 -0.000156051 -0.001027031 -0.000227138 12 1 0.000026850 0.000409729 -0.000180954 13 1 0.000009376 -0.000483321 0.000034712 14 1 0.000008115 0.000483343 0.000035570 15 6 0.001294820 -0.001190393 0.000412093 16 1 0.000099830 -0.000151999 -0.000570470 17 6 0.001289958 0.001188802 0.000409557 18 1 0.000101102 0.000151631 -0.000570979 19 8 -0.001062694 -0.000985123 -0.000138442 20 8 -0.001063128 0.000987594 -0.000142685 21 6 0.000247034 -0.000002151 -0.000773645 22 1 0.000705231 0.000000059 -0.000119438 23 1 0.000110608 0.000000672 0.000759459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294820 RMS 0.000527621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838952 RMS 0.000254735 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5809D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09076 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23414 0.24225 Eigenvalues --- 0.25537 0.25597 0.27290 0.27648 0.28065 Eigenvalues --- 0.30086 0.32571 0.32904 0.33022 0.33094 Eigenvalues --- 0.33183 0.33194 0.33356 0.33380 0.33846 Eigenvalues --- 0.34073 0.35490 0.35891 0.36216 0.36478 Eigenvalues --- 0.37856 0.39044 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21532291D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07323 -0.07323 Iteration 1 RMS(Cart)= 0.00578095 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94356 R2 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R3 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R4 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R5 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R6 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R7 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R8 2.94192 0.00045 -0.00002 0.00165 0.00164 2.94356 R9 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R10 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R11 2.92420 0.00084 -0.00007 0.00328 0.00321 2.92741 R12 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R15 2.52883 0.00035 0.00032 0.00050 0.00081 2.52965 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R17 2.07112 0.00057 0.00007 0.00160 0.00167 2.07280 R18 2.93187 0.00063 0.00018 0.00269 0.00287 2.93475 R19 2.69763 -0.00072 -0.00115 -0.00205 -0.00320 2.69443 R20 2.07112 0.00057 0.00007 0.00160 0.00168 2.07279 R21 2.69761 -0.00072 -0.00115 -0.00204 -0.00319 2.69442 R22 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R23 2.67205 -0.00006 -0.00111 -0.00045 -0.00155 2.67050 R24 2.06995 0.00071 0.00036 0.00208 0.00244 2.07238 R25 2.07538 0.00074 0.00053 0.00219 0.00272 2.07810 A1 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A2 1.90486 0.00016 -0.00025 0.00209 0.00184 1.90670 A3 1.91160 0.00001 -0.00029 0.00043 0.00015 1.91175 A4 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A5 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A6 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A7 1.88854 -0.00017 0.00018 -0.00056 -0.00038 1.88817 A8 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A9 1.85040 0.00011 -0.00050 0.00115 0.00065 1.85105 A10 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A11 1.90103 0.00010 -0.00010 0.00041 0.00031 1.90134 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.88860 -0.00017 0.00018 -0.00059 -0.00041 1.88819 A14 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A15 1.85039 0.00011 -0.00049 0.00116 0.00066 1.85105 A16 1.96457 0.00001 0.00023 -0.00035 -0.00012 1.96445 A17 1.90098 0.00010 -0.00010 0.00042 0.00033 1.90131 A18 1.91659 -0.00010 0.00014 -0.00035 -0.00021 1.91639 A19 1.90860 0.00005 0.00009 -0.00004 0.00006 1.90865 A20 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93683 A21 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A22 1.90490 0.00016 -0.00025 0.00207 0.00182 1.90672 A23 1.91155 0.00001 -0.00028 0.00046 0.00017 1.91173 A24 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A25 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A26 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A27 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.11825 0.00021 0.00081 0.00182 0.00262 2.12088 A30 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A31 1.90744 0.00001 -0.00051 0.00030 -0.00023 1.90722 A32 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A33 1.98578 0.00044 0.00001 0.00320 0.00322 1.98900 A34 1.95578 0.00007 -0.00054 -0.00084 -0.00137 1.95441 A35 1.87044 -0.00010 0.00109 -0.00093 0.00016 1.87061 A36 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A37 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A38 1.90741 0.00001 -0.00051 0.00031 -0.00021 1.90720 A39 1.98584 0.00044 0.00001 0.00319 0.00321 1.98905 A40 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A41 1.83171 -0.00026 -0.00017 -0.00079 -0.00097 1.83074 A42 1.87042 -0.00010 0.00109 -0.00093 0.00016 1.87059 A43 1.89154 0.00062 0.00014 0.00442 0.00452 1.89606 A44 1.89156 0.00063 0.00014 0.00441 0.00452 1.89608 A45 1.88508 -0.00062 0.00031 -0.00112 -0.00085 1.88423 A46 1.89792 0.00027 0.00065 0.00134 0.00199 1.89991 A47 1.92946 0.00011 0.00039 0.00007 0.00047 1.92993 A48 1.89794 0.00027 0.00065 0.00135 0.00199 1.89993 A49 1.92944 0.00011 0.00039 0.00008 0.00048 1.92991 A50 1.92310 -0.00013 -0.00230 -0.00166 -0.00396 1.91914 D1 -0.95612 0.00001 0.00035 -0.00023 0.00011 -0.95601 D2 -3.12092 0.00008 -0.00006 0.00073 0.00067 -3.12025 D3 1.08097 0.00010 0.00007 0.00055 0.00062 1.08159 D4 1.16787 -0.00012 0.00036 -0.00135 -0.00099 1.16689 D5 -0.99692 -0.00006 -0.00005 -0.00038 -0.00043 -0.99735 D6 -3.07822 -0.00004 0.00008 -0.00056 -0.00048 -3.07870 D7 -3.08009 0.00001 0.00057 0.00068 0.00126 -3.07883 D8 1.03830 0.00008 0.00016 0.00165 0.00182 1.04011 D9 -1.04300 0.00010 0.00029 0.00147 0.00177 -1.04123 D10 0.00015 0.00000 -0.00001 -0.00006 -0.00007 0.00008 D11 2.10369 0.00009 -0.00020 0.00125 0.00105 2.10473 D12 -2.10944 -0.00002 0.00034 -0.00001 0.00033 -2.10911 D13 -2.10331 -0.00009 0.00018 -0.00140 -0.00122 -2.10453 D14 0.00022 0.00000 -0.00001 -0.00009 -0.00010 0.00012 D15 2.07028 -0.00011 0.00053 -0.00135 -0.00082 2.06946 D16 2.10981 0.00002 -0.00036 -0.00015 -0.00050 2.10931 D17 -2.06984 0.00011 -0.00055 0.00116 0.00061 -2.06923 D18 0.00022 0.00000 -0.00001 -0.00009 -0.00010 0.00011 D19 -2.13096 0.00002 -0.00040 -0.00095 -0.00136 -2.13232 D20 1.00928 0.00001 -0.00034 0.00039 0.00005 1.00933 D21 0.01827 -0.00002 -0.00013 -0.00185 -0.00198 0.01630 D22 -3.12467 -0.00003 -0.00007 -0.00050 -0.00057 -3.12524 D23 2.14815 -0.00007 0.00014 -0.00222 -0.00209 2.14606 D24 -0.99480 -0.00008 0.00020 -0.00088 -0.00068 -0.99548 D25 -1.08376 0.00004 -0.00009 0.00013 0.00004 -1.08372 D26 1.06552 0.00003 -0.00101 -0.00133 -0.00234 1.06318 D27 -3.12797 0.00020 0.00002 -0.00021 -0.00018 -3.12815 D28 0.94491 -0.00005 -0.00019 0.00028 0.00009 0.94500 D29 3.09419 -0.00006 -0.00111 -0.00118 -0.00229 3.09190 D30 -1.09930 0.00010 -0.00007 -0.00006 -0.00013 -1.09943 D31 3.10359 -0.00004 0.00013 -0.00011 0.00001 3.10361 D32 -1.03031 -0.00005 -0.00079 -0.00158 -0.00237 -1.03267 D33 1.05938 0.00012 0.00025 -0.00046 -0.00021 1.05918 D34 0.95590 -0.00001 -0.00034 0.00033 -0.00001 0.95589 D35 -1.16815 0.00012 -0.00035 0.00147 0.00112 -1.16703 D36 3.07983 -0.00001 -0.00056 -0.00057 -0.00113 3.07870 D37 3.12072 -0.00008 0.00007 -0.00065 -0.00057 3.12015 D38 0.99667 0.00006 0.00007 0.00049 0.00055 0.99723 D39 -1.03854 -0.00008 -0.00015 -0.00155 -0.00170 -1.04023 D40 -1.08116 -0.00010 -0.00006 -0.00047 -0.00053 -1.08169 D41 3.07798 0.00004 -0.00007 0.00066 0.00060 3.07858 D42 1.04277 -0.00010 -0.00028 -0.00137 -0.00165 1.04112 D43 -1.00926 -0.00001 0.00034 -0.00042 -0.00007 -1.00934 D44 2.13102 -0.00002 0.00040 0.00092 0.00132 2.13235 D45 3.12467 0.00003 0.00007 0.00048 0.00055 3.12522 D46 -0.01824 0.00002 0.00013 0.00182 0.00195 -0.01629 D47 0.99481 0.00008 -0.00019 0.00086 0.00066 0.99547 D48 -2.14809 0.00007 -0.00014 0.00220 0.00206 -2.14603 D49 -1.06571 -0.00003 0.00102 0.00139 0.00241 -1.06330 D50 1.08359 -0.00004 0.00010 -0.00008 0.00002 1.08361 D51 3.12777 -0.00020 -0.00002 0.00027 0.00025 3.12802 D52 -3.09441 0.00006 0.00111 0.00126 0.00237 -3.09204 D53 -0.94511 0.00005 0.00019 -0.00021 -0.00001 -0.94513 D54 1.09906 -0.00010 0.00008 0.00014 0.00021 1.09928 D55 1.03011 0.00005 0.00080 0.00165 0.00244 1.03255 D56 -3.10377 0.00004 -0.00012 0.00018 0.00005 -3.10372 D57 -1.05959 -0.00012 -0.00024 0.00053 0.00028 -1.05931 D58 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D59 -3.14021 0.00001 -0.00006 -0.00139 -0.00145 3.14152 D60 3.14022 -0.00001 0.00006 0.00139 0.00145 -3.14151 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D63 -2.12028 0.00005 0.00091 0.00078 0.00170 -2.11859 D64 2.13893 0.00028 -0.00002 0.00276 0.00275 2.14167 D65 2.12061 -0.00005 -0.00093 -0.00089 -0.00182 2.11880 D66 0.00019 0.00000 -0.00001 -0.00006 -0.00007 0.00012 D67 -2.02379 0.00023 -0.00094 0.00192 0.00098 -2.02281 D68 -2.13858 -0.00028 0.00001 -0.00287 -0.00286 -2.14144 D69 2.02418 -0.00023 0.00092 -0.00204 -0.00112 2.02307 D70 0.00021 0.00000 -0.00001 -0.00006 -0.00007 0.00014 D71 -1.84974 0.00005 -0.00039 -0.00747 -0.00787 -1.85761 D72 2.32291 -0.00017 -0.00051 -0.00919 -0.00971 2.31320 D73 0.24081 -0.00007 -0.00033 -0.00738 -0.00772 0.23309 D74 1.84942 -0.00004 0.00040 0.00757 0.00797 1.85739 D75 -0.24115 0.00007 0.00034 0.00749 0.00783 -0.23332 D76 -2.32325 0.00017 0.00052 0.00929 0.00982 -2.31343 D77 0.40322 -0.00028 -0.00047 -0.01316 -0.01363 0.38959 D78 2.46003 -0.00016 0.00082 -0.01145 -0.01063 2.44940 D79 -1.70978 -0.00009 -0.00137 -0.01259 -0.01396 -1.72373 D80 -0.40307 0.00028 0.00046 0.01312 0.01358 -0.38949 D81 -2.45988 0.00016 -0.00082 0.01141 0.01059 -2.44929 D82 1.70994 0.00009 0.00136 0.01254 0.01390 1.72384 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045630 0.001800 NO RMS Displacement 0.005780 0.001200 NO Predicted change in Energy=-3.099495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768487 0.659770 -0.019900 2 6 0 2.075362 1.175918 0.652399 3 6 0 2.075285 -1.412944 0.651940 4 6 0 0.768475 -0.896478 -0.020240 5 1 0 -0.095948 1.051209 0.524460 6 1 0 0.703534 1.050054 -1.043458 7 1 0 -0.096029 -1.288148 0.523845 8 1 0 0.703633 -1.286314 -1.043977 9 6 0 2.178684 0.550556 2.024467 10 1 0 2.246388 1.158928 2.922466 11 6 0 2.178626 -0.788076 2.024231 12 1 0 2.246288 -1.396770 2.922014 13 1 0 2.094415 -2.506023 0.686162 14 1 0 2.094565 2.268984 0.687007 15 6 0 3.242102 -0.894891 -0.225515 16 1 0 3.143680 -1.305281 -1.237953 17 6 0 3.242102 0.658109 -0.225304 18 1 0 3.143560 1.068781 -1.237614 19 8 0 4.534062 1.024516 0.253822 20 8 0 4.533998 -1.261433 0.253694 21 6 0 5.149571 -0.118504 0.812109 22 1 0 6.211544 -0.118506 0.538481 23 1 0 5.043977 -0.118573 1.906710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557665 0.000000 3 C 2.540715 2.588862 0.000000 4 C 1.556248 2.540713 1.557663 0.000000 5 H 1.093984 2.178649 3.286724 2.199412 0.000000 6 H 1.097366 2.184877 3.289747 2.200041 1.759984 7 H 2.199416 3.286805 2.178666 1.093984 2.339358 8 H 2.200041 3.289668 2.184856 1.097367 2.926318 9 C 2.485964 1.511398 2.397884 2.874616 2.770311 10 H 3.330295 2.276564 3.434979 3.881808 3.353889 11 C 2.874582 2.397886 1.511397 2.485988 3.287244 12 H 3.881766 3.434981 2.276563 3.330327 4.150535 13 H 3.504119 3.682145 1.093782 2.201762 4.180639 14 H 2.201765 1.093782 3.682145 3.504120 2.511522 15 C 2.928826 2.533824 1.549119 2.482131 3.936033 16 H 3.314607 3.297132 2.173650 2.700285 4.376567 17 C 2.482130 1.549119 2.533828 2.928758 3.443727 18 H 2.700202 2.173631 3.297057 3.314404 3.687768 19 O 3.793088 2.495393 3.485009 4.236150 4.637990 20 O 4.236148 3.484901 2.495361 3.793072 5.182474 21 C 4.526792 3.339430 3.339530 4.526814 5.382048 22 H 5.526697 4.335494 4.335561 5.526700 6.415052 23 H 4.753679 3.472993 3.473180 4.753755 5.449573 6 7 8 9 10 6 H 0.000000 7 H 2.926248 0.000000 8 H 2.336367 1.759979 0.000000 9 C 3.440600 3.287403 3.868489 0.000000 10 H 4.256854 4.150720 4.908356 1.086785 0.000000 11 C 3.868505 2.770431 3.440602 1.338632 2.145284 12 H 4.908361 3.354022 4.256884 2.145283 2.555698 13 H 4.191875 2.511496 2.532854 3.337788 4.296046 14 H 2.532838 4.180731 4.191794 2.179190 2.500510 15 C 3.300935 3.443736 2.695722 2.877950 3.888368 16 H 3.397019 3.687810 2.447818 3.875401 4.917981 17 C 2.695798 3.936021 3.300732 2.490762 3.339270 18 H 2.447810 4.376391 3.396647 3.441034 4.256678 19 O 4.044321 5.182574 4.657939 2.984565 3.517553 20 O 4.658115 4.637979 4.044288 3.459255 4.267745 21 C 4.957409 5.382145 4.957337 3.277747 3.809713 22 H 5.848610 6.415120 5.848507 4.349685 4.799759 23 H 5.376675 5.449760 5.376687 2.944742 3.238869 11 12 13 14 15 11 C 0.000000 12 H 1.086785 0.000000 13 H 2.179187 2.500507 0.000000 14 H 3.337791 4.296048 4.775006 0.000000 15 C 2.490732 3.339232 2.178092 3.487068 0.000000 16 H 3.441028 4.256643 2.498991 4.193028 1.096876 17 C 2.877993 3.888417 3.487074 2.178089 1.553001 18 H 3.875390 4.917982 4.192952 2.499009 2.211349 19 O 3.459467 4.267995 4.313177 2.772633 2.362847 20 O 2.984400 3.517366 2.772651 4.313054 1.425829 21 C 3.277816 3.809818 3.879443 3.879280 2.306052 22 H 4.349736 4.799838 4.761596 4.761479 3.162918 23 H 2.944874 3.239089 3.986172 3.985867 2.897552 16 17 18 19 20 16 H 0.000000 17 C 2.211345 0.000000 18 H 2.374062 1.096874 0.000000 19 O 3.096209 1.425824 2.039567 0.000000 20 O 2.039588 2.362854 3.096323 2.285949 0.000000 21 C 3.103996 2.306033 3.104044 1.413163 1.413168 22 H 3.738442 3.162924 3.738541 2.049751 2.049768 23 H 3.861129 2.897495 3.861110 2.073332 2.073324 21 22 23 21 C 0.000000 22 H 1.096658 0.000000 23 H 1.099683 1.798684 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 2.033301 -0.778229 -0.573190 2 6 0 0.730928 -1.294422 0.107757 3 6 0 0.731019 1.294440 0.107500 4 6 0 2.033320 0.778019 -0.573408 5 1 0 2.901339 -1.169717 -0.034628 6 1 0 2.091433 -1.168434 -1.597188 7 1 0 2.901431 1.169641 -0.035062 8 1 0 2.091346 1.167933 -1.597524 9 6 0 0.636750 -0.669166 1.480531 10 1 0 0.575024 -1.277608 2.378914 11 6 0 0.636815 0.669466 1.480399 12 1 0 0.575137 1.278090 2.378661 13 1 0 0.712124 2.387516 0.141934 14 1 0 0.711949 -2.387490 0.142407 15 6 0 -0.441619 0.776463 -0.762206 16 1 0 -0.349938 1.186931 -1.775245 17 6 0 -0.441628 -0.776538 -0.762116 18 1 0 -0.349832 -1.187131 -1.775092 19 8 0 -1.730371 -1.142974 -0.274425 20 8 0 -1.730293 1.142975 -0.274376 21 6 0 -2.342140 0.000007 0.288037 22 1 0 -3.405913 0.000036 0.021488 23 1 0 -2.229260 -0.000011 1.381911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401016 1.1612058 1.0588905 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 674.8119792098 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000674 -0.000002 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585700896 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000250685 -0.000136216 -0.000056849 2 6 -0.000094223 0.000003453 0.000341953 3 6 -0.000093913 -0.000002960 0.000341448 4 6 0.000250734 0.000135934 -0.000058025 5 1 -0.000019163 0.000070521 0.000043740 6 1 -0.000037797 0.000047218 -0.000024235 7 1 -0.000018476 -0.000070478 0.000044735 8 1 -0.000038699 -0.000046685 -0.000024216 9 6 0.000130868 0.000141619 -0.000073676 10 1 -0.000002833 -0.000024469 -0.000076634 11 6 0.000130547 -0.000141213 -0.000073734 12 1 -0.000002945 0.000024413 -0.000076476 13 1 -0.000004484 -0.000090513 -0.000029301 14 1 -0.000004933 0.000090473 -0.000029187 15 6 0.000249707 -0.000266323 -0.000242657 16 1 0.000014261 -0.000034292 -0.000067152 17 6 0.000248518 0.000265561 -0.000244888 18 1 0.000014776 0.000033689 -0.000067812 19 8 -0.000525250 0.000195235 0.000162265 20 8 -0.000524236 -0.000194118 0.000159197 21 6 0.000247717 -0.000000725 0.000264689 22 1 -0.000060286 -0.000000398 -0.000270461 23 1 -0.000110572 0.000000274 0.000057275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525250 RMS 0.000164092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385659 RMS 0.000088202 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 1 2 3 4 DE= -3.07D-05 DEPred=-3.10D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 8.4853D-01 1.2599D-01 Trust test= 9.91D-01 RLast= 4.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12400 0.15076 0.16000 Eigenvalues --- 0.16866 0.18519 0.21754 0.23583 0.24234 Eigenvalues --- 0.25352 0.25538 0.27285 0.28067 0.28765 Eigenvalues --- 0.29825 0.32496 0.32904 0.33022 0.33090 Eigenvalues --- 0.33192 0.33195 0.33348 0.33380 0.33764 Eigenvalues --- 0.33932 0.34901 0.35910 0.36216 0.36248 Eigenvalues --- 0.37237 0.39071 0.51355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00216514D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98574 0.03367 -0.01942 Iteration 1 RMS(Cart)= 0.00126768 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R2 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R3 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R4 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R5 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R8 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R9 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R10 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R11 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R12 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R17 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R18 2.93475 0.00025 0.00001 0.00177 0.00178 2.93652 R19 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R22 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67064 R23 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A2 1.90670 -0.00006 -0.00009 -0.00029 -0.00039 1.90631 A3 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A4 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A5 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A6 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A7 1.88817 0.00005 0.00005 0.00071 0.00077 1.88893 A8 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A9 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.90134 -0.00006 -0.00003 -0.00084 -0.00087 1.90047 A12 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A13 1.88819 0.00005 0.00005 0.00070 0.00075 1.88895 A14 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A15 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A16 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A17 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A18 1.91639 0.00001 0.00004 -0.00010 -0.00006 1.91632 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A21 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A22 1.90672 -0.00006 -0.00009 -0.00031 -0.00040 1.90633 A23 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A24 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A25 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A26 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A27 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A28 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A29 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A30 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A33 1.98900 -0.00024 -0.00004 -0.00204 -0.00208 1.98692 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.87061 0.00008 0.00029 0.00065 0.00094 1.87154 A36 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A38 1.90720 0.00010 -0.00013 0.00093 0.00080 1.90799 A39 1.98905 -0.00024 -0.00004 -0.00206 -0.00210 1.98695 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A43 1.89606 -0.00012 -0.00003 0.00094 0.00090 1.89697 A44 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88486 A46 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A49 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.95601 0.00009 0.00009 0.00087 0.00096 -0.95504 D2 -3.12025 0.00002 -0.00003 0.00005 0.00003 -3.12022 D3 1.08159 0.00002 0.00001 0.00022 0.00023 1.08182 D4 1.16689 0.00008 0.00011 0.00069 0.00080 1.16769 D5 -0.99735 0.00000 -0.00001 -0.00013 -0.00014 -0.99749 D6 -3.07870 0.00000 0.00003 0.00004 0.00007 -3.07863 D7 -3.07883 0.00003 0.00013 0.00033 0.00047 -3.07836 D8 1.04011 -0.00004 0.00002 -0.00049 -0.00047 1.03964 D9 -1.04123 -0.00004 0.00005 -0.00032 -0.00027 -1.04150 D10 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D11 2.10473 -0.00005 -0.00007 -0.00035 -0.00042 2.10431 D12 -2.10911 -0.00004 0.00008 -0.00061 -0.00053 -2.10964 D13 -2.10453 0.00005 0.00007 0.00026 0.00032 -2.10421 D14 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D15 2.06946 0.00001 0.00015 -0.00032 -0.00017 2.06929 D16 2.10931 0.00004 -0.00009 0.00052 0.00043 2.10974 D17 -2.06923 -0.00001 -0.00015 0.00021 0.00005 -2.06917 D18 0.00011 0.00000 0.00000 -0.00005 -0.00006 0.00006 D19 -2.13232 -0.00006 -0.00009 -0.00092 -0.00101 -2.13333 D20 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D21 0.01630 0.00002 -0.00001 -0.00025 -0.00026 0.01604 D22 -3.12524 -0.00002 -0.00001 -0.00026 -0.00027 -3.12551 D23 2.14606 0.00000 0.00007 -0.00079 -0.00072 2.14534 D24 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99621 D25 -1.08372 0.00001 -0.00002 0.00012 0.00010 -1.08363 D26 1.06318 0.00004 -0.00024 0.00134 0.00110 1.06428 D27 -3.12815 0.00005 0.00001 0.00148 0.00149 -3.12666 D28 0.94500 0.00001 -0.00005 0.00051 0.00046 0.94545 D29 3.09190 0.00004 -0.00026 0.00173 0.00147 3.09337 D30 -1.09943 0.00005 -0.00002 0.00187 0.00185 -1.09758 D31 3.10361 0.00000 0.00003 0.00023 0.00026 3.10387 D32 -1.03267 0.00003 -0.00018 0.00145 0.00127 -1.03140 D33 1.05918 0.00004 0.00007 0.00159 0.00166 1.06084 D34 0.95589 -0.00009 -0.00009 -0.00082 -0.00091 0.95498 D35 -1.16703 -0.00008 -0.00011 -0.00063 -0.00073 -1.16776 D36 3.07870 -0.00003 -0.00013 -0.00027 -0.00040 3.07829 D37 3.12015 -0.00002 0.00003 0.00000 0.00002 3.12017 D38 0.99723 0.00000 0.00001 0.00019 0.00020 0.99743 D39 -1.04023 0.00004 -0.00001 0.00054 0.00053 -1.03970 D40 -1.08169 -0.00002 -0.00001 -0.00017 -0.00018 -1.08187 D41 3.07858 0.00000 -0.00003 0.00002 0.00000 3.07857 D42 1.04112 0.00004 -0.00005 0.00038 0.00032 1.04144 D43 -1.00934 0.00010 0.00009 0.00093 0.00102 -1.00831 D44 2.13235 0.00006 0.00009 0.00091 0.00099 2.13334 D45 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D46 -0.01629 -0.00002 0.00001 0.00024 0.00025 -0.01603 D47 0.99547 0.00003 -0.00006 0.00080 0.00074 0.99622 D48 -2.14603 0.00000 -0.00007 0.00078 0.00071 -2.14532 D49 -1.06330 -0.00004 0.00024 -0.00129 -0.00106 -1.06436 D50 1.08361 -0.00001 0.00003 -0.00008 -0.00005 1.08356 D51 3.12802 -0.00005 -0.00001 -0.00144 -0.00144 3.12658 D52 -3.09204 -0.00004 0.00026 -0.00167 -0.00141 -3.09345 D53 -0.94513 -0.00001 0.00005 -0.00046 -0.00041 -0.94554 D54 1.09928 -0.00005 0.00002 -0.00182 -0.00180 1.09748 D55 1.03255 -0.00003 0.00018 -0.00140 -0.00122 1.03133 D56 -3.10372 0.00000 -0.00003 -0.00019 -0.00022 -3.10394 D57 -1.05931 -0.00004 -0.00007 -0.00154 -0.00161 -1.06092 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 3.14152 0.00004 0.00000 0.00001 0.00002 3.14154 D60 -3.14151 -0.00004 0.00000 -0.00002 -0.00003 -3.14154 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D63 -2.11859 -0.00011 0.00022 -0.00146 -0.00124 -2.11983 D64 2.14167 -0.00023 -0.00004 -0.00257 -0.00262 2.13906 D65 2.11880 0.00011 -0.00022 0.00138 0.00116 2.11996 D66 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00007 D67 -2.02281 -0.00013 -0.00026 -0.00116 -0.00142 -2.02423 D68 -2.14144 0.00023 0.00004 0.00249 0.00253 -2.13891 D69 2.02307 0.00013 0.00026 0.00106 0.00133 2.02439 D70 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D71 -1.85761 0.00004 0.00001 -0.00188 -0.00187 -1.85948 D72 2.31320 0.00002 0.00000 -0.00222 -0.00222 2.31098 D73 0.23309 -0.00004 0.00002 -0.00327 -0.00325 0.22984 D74 1.85739 -0.00004 -0.00001 0.00196 0.00195 1.85934 D75 -0.23332 0.00004 -0.00002 0.00335 0.00333 -0.22999 D76 -2.31343 -0.00001 0.00000 0.00230 0.00230 -2.31113 D77 0.38959 -0.00005 0.00007 -0.00559 -0.00552 0.38407 D78 2.44940 -0.00016 0.00037 -0.00680 -0.00643 2.44296 D79 -1.72373 -0.00001 -0.00016 -0.00569 -0.00585 -1.72958 D80 -0.38949 0.00005 -0.00007 0.00556 0.00549 -0.38401 D81 -2.44929 0.00016 -0.00037 0.00677 0.00640 -2.44289 D82 1.72384 0.00001 0.00016 0.00565 0.00581 1.72966 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-5.058472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768478 0.659702 -0.020299 2 6 0 2.074905 1.176160 0.652285 3 6 0 2.074849 -1.413175 0.651829 4 6 0 0.768464 -0.896425 -0.020606 5 1 0 -0.096054 1.051144 0.524167 6 1 0 0.703371 1.050197 -1.043836 7 1 0 -0.096109 -1.288068 0.523649 8 1 0 0.703408 -1.286513 -1.044303 9 6 0 2.179590 0.550633 2.023795 10 1 0 2.248194 1.158537 2.921876 11 6 0 2.179553 -0.788138 2.023560 12 1 0 2.248127 -1.396361 2.921426 13 1 0 2.093739 -2.506434 0.685939 14 1 0 2.093843 2.269405 0.686780 15 6 0 3.241887 -0.895347 -0.225649 16 1 0 3.144752 -1.306293 -1.238192 17 6 0 3.241892 0.658593 -0.225415 18 1 0 3.144686 1.069850 -1.237823 19 8 0 4.531889 1.024841 0.256939 20 8 0 4.531839 -1.261755 0.256713 21 6 0 5.148755 -0.118524 0.813224 22 1 0 6.209797 -0.118510 0.535368 23 1 0 5.046507 -0.118638 1.908416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557513 0.000000 3 C 2.540704 2.589335 0.000000 4 C 1.556126 2.540704 1.557511 0.000000 5 H 1.094114 2.178326 3.286637 2.199361 0.000000 6 H 1.097430 2.184902 3.290050 2.200130 1.760032 7 H 2.199363 3.286680 2.178334 1.094114 2.339211 8 H 2.200129 3.290010 2.184892 1.097431 2.926410 9 C 2.486253 1.511054 2.397875 2.874862 2.770911 10 H 3.330883 2.276265 3.434657 3.882096 3.355002 11 C 2.874844 2.397876 1.511053 2.486265 3.287783 12 H 3.882074 3.434657 2.276265 3.330900 4.151182 13 H 3.504212 3.682795 1.093954 2.201747 4.180636 14 H 2.201749 1.093954 3.682796 3.504213 2.511225 15 C 2.928839 2.534513 1.549223 2.481908 3.936102 16 H 3.315882 3.298643 2.174464 2.701343 4.377926 17 C 2.481905 1.549223 2.534516 2.928801 3.443523 18 H 2.701286 2.174452 3.298598 3.315763 3.688814 19 O 3.791233 2.493184 3.483807 4.234580 4.635726 20 O 4.234573 3.483737 2.493160 3.791222 5.180581 21 C 4.526281 3.339260 3.339322 4.526296 5.381421 22 H 5.524702 4.334417 4.334457 5.524705 6.413421 23 H 4.756814 3.476318 3.476434 4.756862 5.452565 6 7 8 9 10 6 H 0.000000 7 H 2.926373 0.000000 8 H 2.336710 1.760030 0.000000 9 C 3.440806 3.287866 3.868778 0.000000 10 H 4.257356 4.151279 4.908686 1.086647 0.000000 11 C 3.868785 2.770974 3.440808 1.338771 2.145047 12 H 4.908688 3.355071 4.257373 2.145046 2.554898 13 H 4.192239 2.511213 2.532777 3.338097 4.295961 14 H 2.532767 4.180684 4.192197 2.179252 2.500701 15 C 3.301308 3.443530 2.695752 2.877383 3.887516 16 H 3.398699 3.688848 2.449111 3.875600 4.917862 17 C 2.695785 3.936095 3.301199 2.489797 3.338086 18 H 2.449088 4.377820 3.398489 3.440807 4.256132 19 O 4.043539 5.180642 4.657559 2.979927 3.512125 20 O 4.657651 4.635715 4.043530 3.455489 4.263325 21 C 4.957420 5.381476 4.957389 3.275545 3.806646 22 H 5.846408 6.413459 5.846359 4.348073 4.797976 23 H 5.380036 5.452673 5.380055 2.946260 3.238647 11 12 13 14 15 11 C 0.000000 12 H 1.086647 0.000000 13 H 2.179251 2.500700 0.000000 14 H 3.338098 4.295962 4.775839 0.000000 15 C 2.489777 3.338062 2.178264 3.488007 0.000000 16 H 3.440802 4.256110 2.499449 4.194705 1.097066 17 C 2.877409 3.887546 3.488010 2.178264 1.553940 18 H 3.875592 4.917862 4.194657 2.499460 2.212678 19 O 3.455623 4.263482 4.312600 2.770880 2.363074 20 O 2.979817 3.512002 2.770883 4.312525 1.425097 21 C 3.275585 3.806709 3.879618 3.879521 2.306264 22 H 4.348102 4.798022 4.760965 4.760898 3.160872 23 H 2.946339 3.238780 3.989343 3.989157 2.900718 16 17 18 19 20 16 H 0.000000 17 C 2.212675 0.000000 18 H 2.376142 1.097065 0.000000 19 O 3.097378 1.425095 2.039773 0.000000 20 O 2.039788 2.363079 3.097452 2.286596 0.000000 21 C 3.104050 2.306253 3.104081 1.413244 1.413247 22 H 3.735083 3.160876 3.735146 2.049427 2.049439 23 H 3.863721 2.900682 3.863709 2.073584 2.073577 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799585 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 2.033592 -0.778131 -0.571651 2 6 0 0.730872 -1.294662 0.108027 3 6 0 0.730929 1.294673 0.107857 4 6 0 2.033608 0.777996 -0.571787 5 1 0 2.901096 -1.169634 -0.031977 6 1 0 2.093087 -1.168513 -1.595573 7 1 0 2.901152 1.169578 -0.032236 8 1 0 2.093051 1.168197 -1.595781 9 6 0 0.633708 -0.669287 1.480159 10 1 0 0.570027 -1.277291 2.378535 11 6 0 0.633746 0.669484 1.480072 12 1 0 0.570096 1.277607 2.378368 13 1 0 0.712228 2.387928 0.142191 14 1 0 0.712122 -2.387912 0.142504 15 6 0 -0.440903 0.776943 -0.763268 16 1 0 -0.349319 1.188001 -1.776282 17 6 0 -0.440909 -0.776997 -0.763205 18 1 0 -0.349254 -1.188142 -1.776177 19 8 0 -1.728243 -1.143298 -0.273827 20 8 0 -1.728190 1.143298 -0.273801 21 6 0 -2.342048 0.000006 0.285957 22 1 0 -3.404597 0.000025 0.013921 23 1 0 -2.233798 -0.000001 1.380572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400916 1.1622027 1.0594411 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 674.9022461908 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000435 -0.000003 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707237 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059951 -0.000033554 0.000041086 2 6 -0.000077859 0.000026947 -0.000001020 3 6 -0.000077071 -0.000026595 -0.000001443 4 6 0.000059647 0.000033657 0.000040177 5 1 0.000006714 0.000023180 -0.000016816 6 1 -0.000010010 0.000025773 0.000014107 7 1 0.000007030 -0.000023232 -0.000016255 8 1 -0.000010321 -0.000025547 0.000014232 9 6 0.000024562 -0.000096796 0.000004650 10 1 0.000011913 0.000044876 -0.000011928 11 6 0.000023869 0.000097111 0.000004889 12 1 0.000011883 -0.000045047 -0.000011839 13 1 0.000004621 0.000022668 -0.000017091 14 1 0.000004578 -0.000022757 -0.000017179 15 6 -0.000024573 0.000053111 -0.000167824 16 1 0.000001978 0.000042627 0.000022370 17 6 -0.000024525 -0.000053589 -0.000169240 18 1 0.000002126 -0.000043132 0.000021888 19 8 -0.000128563 0.000132598 0.000148828 20 8 -0.000127515 -0.000131938 0.000146440 21 6 0.000418150 -0.000000324 0.000186715 22 1 -0.000082540 -0.000000353 -0.000078929 23 1 -0.000074043 0.000000315 -0.000135818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418150 RMS 0.000083624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134215 RMS 0.000032747 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 1 2 3 4 5 DE= -6.34D-06 DEPred=-5.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5114D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00722 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08779 0.09214 0.10140 0.10352 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21838 0.23898 0.24231 Eigenvalues --- 0.25538 0.25941 0.27247 0.28068 0.28841 Eigenvalues --- 0.29996 0.32698 0.32904 0.33022 0.33085 Eigenvalues --- 0.33194 0.33200 0.33362 0.33380 0.33875 Eigenvalues --- 0.34488 0.35560 0.35922 0.36216 0.37140 Eigenvalues --- 0.39082 0.39458 0.52169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.45012071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39791 -0.35790 -0.06344 0.02343 Iteration 1 RMS(Cart)= 0.00122246 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R2 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R3 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R4 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R5 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R7 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R9 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R10 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R11 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R12 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R16 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R19 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R22 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A3 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A4 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A5 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A6 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A7 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A8 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A9 1.85085 0.00002 0.00010 0.00017 0.00027 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A12 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A13 1.88895 0.00001 0.00023 0.00015 0.00037 1.88932 A14 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A16 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A17 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A18 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A19 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A20 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90633 -0.00001 -0.00001 -0.00008 -0.00009 1.90624 A23 1.91189 -0.00001 0.00016 -0.00026 -0.00009 1.91180 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A26 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A27 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A31 1.90801 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98692 -0.00007 -0.00071 -0.00047 -0.00117 1.98575 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A35 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91151 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90799 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98576 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89698 0.00001 0.00049 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A48 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89927 A49 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.95504 0.00001 0.00028 0.00004 0.00032 -0.95472 D2 -3.12022 -0.00001 0.00006 -0.00022 -0.00017 -3.12039 D3 1.08182 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D4 1.16769 0.00002 0.00016 0.00034 0.00050 1.16819 D5 -0.99749 0.00001 -0.00005 0.00007 0.00001 -0.99748 D6 -3.07863 0.00000 -0.00002 0.00013 0.00011 -3.07853 D7 -3.07836 0.00000 0.00005 0.00000 0.00005 -3.07831 D8 1.03964 -0.00002 -0.00017 -0.00027 -0.00043 1.03921 D9 -1.04150 -0.00002 -0.00013 -0.00021 -0.00034 -1.04184 D10 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00001 D11 2.10431 0.00000 -0.00006 0.00005 -0.00001 2.10431 D12 -2.10964 0.00000 -0.00030 0.00020 -0.00010 -2.10974 D13 -2.10421 0.00000 0.00002 -0.00009 -0.00007 -2.10428 D14 0.00006 0.00000 -0.00002 -0.00002 -0.00005 0.00002 D15 2.06929 0.00000 -0.00027 0.00012 -0.00014 2.06915 D16 2.10974 0.00000 0.00027 -0.00024 0.00003 2.10977 D17 -2.06917 0.00000 0.00022 -0.00017 0.00005 -2.06912 D18 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D19 -2.13333 0.00000 -0.00033 -0.00064 -0.00096 -2.13429 D20 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D21 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D22 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D23 2.14534 -0.00002 -0.00042 -0.00075 -0.00116 2.14417 D24 -0.99621 -0.00002 -0.00038 -0.00018 -0.00057 -0.99678 D25 -1.08363 0.00001 0.00007 0.00014 0.00020 -1.08342 D26 1.06428 0.00000 0.00067 -0.00028 0.00039 1.06467 D27 -3.12666 0.00001 0.00058 0.00018 0.00076 -3.12590 D28 0.94545 0.00002 0.00025 0.00025 0.00049 0.94595 D29 3.09337 0.00001 0.00085 -0.00017 0.00067 3.09404 D30 -1.09758 0.00002 0.00076 0.00029 0.00105 -1.09653 D31 3.10387 0.00001 0.00006 0.00013 0.00019 3.10406 D32 -1.03140 0.00000 0.00066 -0.00029 0.00038 -1.03102 D33 1.06084 0.00000 0.00057 0.00017 0.00075 1.06159 D34 0.95498 -0.00001 -0.00025 -0.00002 -0.00027 0.95471 D35 -1.16776 -0.00002 -0.00014 -0.00031 -0.00045 -1.16821 D36 3.07829 0.00000 -0.00003 0.00002 0.00000 3.07829 D37 3.12017 0.00001 -0.00004 0.00024 0.00020 3.12037 D38 0.99743 -0.00001 0.00008 -0.00005 0.00003 0.99746 D39 -1.03970 0.00002 0.00019 0.00029 0.00047 -1.03923 D40 -1.08187 0.00001 -0.00007 0.00019 0.00011 -1.08176 D41 3.07857 0.00000 0.00004 -0.00010 -0.00006 3.07851 D42 1.04144 0.00002 0.00015 0.00023 0.00038 1.04183 D43 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D44 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D45 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D46 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01544 D47 0.99622 0.00002 0.00038 0.00018 0.00057 0.99678 D48 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D49 -1.06436 0.00000 -0.00065 0.00030 -0.00035 -1.06471 D50 1.08356 -0.00001 -0.00005 -0.00011 -0.00017 1.08339 D51 3.12658 -0.00001 -0.00056 -0.00015 -0.00071 3.12586 D52 -3.09345 -0.00001 -0.00082 0.00020 -0.00062 -3.09408 D53 -0.94554 -0.00002 -0.00022 -0.00022 -0.00044 -0.94598 D54 1.09748 -0.00002 -0.00073 -0.00026 -0.00099 1.09649 D55 1.03133 0.00000 -0.00064 0.00031 -0.00033 1.03100 D56 -3.10394 -0.00001 -0.00005 -0.00011 -0.00015 -3.10409 D57 -1.06092 0.00000 -0.00055 -0.00015 -0.00070 -1.06162 D58 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D59 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D60 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D63 -2.11983 -0.00002 -0.00072 0.00015 -0.00057 -2.12040 D64 2.13906 -0.00006 -0.00093 -0.00045 -0.00138 2.13768 D65 2.11996 0.00002 0.00069 -0.00019 0.00049 2.12045 D66 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D67 -2.02423 -0.00004 -0.00023 -0.00063 -0.00085 -2.02508 D68 -2.13891 0.00006 0.00089 0.00041 0.00130 -2.13761 D69 2.02439 0.00004 0.00019 0.00057 0.00076 2.02515 D70 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D71 -1.85948 -0.00002 -0.00094 -0.00202 -0.00296 -1.86244 D72 2.31098 -0.00003 -0.00111 -0.00217 -0.00328 2.30770 D73 0.22984 -0.00003 -0.00150 -0.00209 -0.00359 0.22625 D74 1.85934 0.00002 0.00097 0.00207 0.00304 1.86238 D75 -0.22999 0.00003 0.00153 0.00214 0.00367 -0.22632 D76 -2.31113 0.00003 0.00114 0.00222 0.00337 -2.30776 D77 0.38407 -0.00007 -0.00259 -0.00365 -0.00624 0.37783 D78 2.44296 -0.00007 -0.00325 -0.00275 -0.00600 2.43696 D79 -1.72958 0.00003 -0.00245 -0.00260 -0.00505 -1.73463 D80 -0.38401 0.00007 0.00258 0.00363 0.00621 -0.37780 D81 -2.44289 0.00007 0.00323 0.00273 0.00596 -2.43693 D82 1.72966 -0.00003 0.00243 0.00258 0.00501 1.73466 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008337 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-1.529933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768107 0.659644 -0.020625 2 6 0 2.074164 1.176140 0.652205 3 6 0 2.074128 -1.413146 0.651752 4 6 0 0.768091 -0.896380 -0.020906 5 1 0 -0.096574 1.051272 0.523555 6 1 0 0.703219 1.050371 -1.044106 7 1 0 -0.096607 -1.288187 0.523117 8 1 0 0.703210 -1.286734 -1.044530 9 6 0 2.179236 0.550655 2.023589 10 1 0 2.248628 1.158697 2.921484 11 6 0 2.179214 -0.788143 2.023355 12 1 0 2.248588 -1.396501 2.921039 13 1 0 2.093012 -2.506444 0.685653 14 1 0 2.093078 2.269426 0.686487 15 6 0 3.241768 -0.895388 -0.225149 16 1 0 3.145726 -1.306250 -1.237847 17 6 0 3.241778 0.658657 -0.224894 18 1 0 3.145708 1.069855 -1.237452 19 8 0 4.530645 1.025115 0.259890 20 8 0 4.530610 -1.262025 0.259568 21 6 0 5.149913 -0.118541 0.813485 22 1 0 6.209804 -0.118513 0.531328 23 1 0 5.050918 -0.118698 1.908848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557323 0.000000 3 C 2.540520 2.589287 0.000000 4 C 1.556024 2.540522 1.557321 0.000000 5 H 1.094155 2.178130 3.286600 2.199416 0.000000 6 H 1.097448 2.184669 3.290022 2.200224 1.759895 7 H 2.199416 3.286613 2.178130 1.094156 2.339459 8 H 2.200223 3.290012 2.184667 1.097448 2.926571 9 C 2.486357 1.510948 2.397811 2.874926 2.771287 10 H 3.331217 2.276043 3.434606 3.882396 3.355828 11 C 2.874920 2.397811 1.510949 2.486360 3.288169 12 H 3.882388 3.434605 2.276043 3.331221 4.152024 13 H 3.504043 3.682785 1.093986 2.201579 4.180659 14 H 2.201579 1.093986 3.682785 3.504044 2.510980 15 C 2.928985 2.534616 1.549327 2.482095 3.936314 16 H 3.316540 3.298909 2.174933 2.702237 4.378693 17 C 2.482091 1.549327 2.534618 2.928973 3.443677 18 H 2.702208 2.174927 3.298890 3.316494 3.689700 19 O 3.790640 2.492191 3.483268 4.234124 4.634798 20 O 4.234117 3.483237 2.492178 3.790635 5.179948 21 C 4.527863 3.341024 3.341050 4.527871 5.383136 22 H 5.524694 4.335234 4.335250 5.524698 6.413958 23 H 4.761424 3.480923 3.480973 4.761445 5.457522 6 7 8 9 10 6 H 0.000000 7 H 2.926561 0.000000 8 H 2.337105 1.759894 0.000000 9 C 3.440798 3.288194 3.868851 0.000000 10 H 4.257456 4.152053 4.908944 1.086622 0.000000 11 C 3.868851 2.771303 3.440800 1.338798 2.145144 12 H 4.908943 3.355846 4.257462 2.145144 2.555199 13 H 4.192198 2.510977 2.532347 3.338167 4.296094 14 H 2.532342 4.180672 4.192187 2.179320 2.500625 15 C 3.301651 3.443681 2.696074 2.876949 3.886759 16 H 3.399564 3.689721 2.450232 3.875456 4.917396 17 C 2.696077 3.936310 3.301618 2.489244 3.337077 18 H 2.450207 4.378650 3.399490 3.440643 4.255514 19 O 4.043542 5.179973 4.657834 2.977393 3.508494 20 O 4.657860 4.634790 4.043547 3.453482 4.260650 21 C 4.958840 5.383156 4.958838 3.276751 3.806896 22 H 5.845576 6.413971 5.845567 4.349725 4.799482 23 H 5.384158 5.457562 5.384173 2.950891 3.241913 11 12 13 14 15 11 C 0.000000 12 H 1.086622 0.000000 13 H 2.179320 2.500625 0.000000 14 H 3.338167 4.296094 4.775870 0.000000 15 C 2.489235 3.337067 2.178234 3.488068 0.000000 16 H 3.440642 4.255506 2.499705 4.194829 1.097082 17 C 2.876960 3.886772 3.488069 2.178234 1.554045 18 H 3.875453 4.917396 4.194809 2.499709 2.212728 19 O 3.453541 4.260719 4.312220 2.769842 2.363218 20 O 2.977343 3.508438 2.769839 4.312188 1.424952 21 C 3.276768 3.806922 3.881116 3.881077 2.307222 22 H 4.349736 4.799500 4.761723 4.761697 3.159910 23 H 2.950925 3.241970 3.993337 3.993260 2.903484 16 17 18 19 20 16 H 0.000000 17 C 2.212727 0.000000 18 H 2.376105 1.097081 0.000000 19 O 3.097819 1.424951 2.040119 0.000000 20 O 2.040125 2.363221 3.097852 2.287140 0.000000 21 C 3.104091 2.307217 3.104105 1.413475 1.413477 22 H 3.732194 3.159912 3.732223 2.049668 2.049674 23 H 3.865453 2.903468 3.865449 2.073176 2.073172 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099827 1.800160 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 2.034084 -0.778042 -0.570896 2 6 0 0.731199 -1.294641 0.107978 3 6 0 0.731224 1.294646 0.107899 4 6 0 2.034093 0.777982 -0.570953 5 1 0 2.901309 -1.169745 -0.030835 6 1 0 2.094172 -1.168621 -1.594727 7 1 0 2.901332 1.169714 -0.030936 8 1 0 2.094170 1.168484 -1.594814 9 6 0 0.632559 -0.669354 1.479930 10 1 0 0.567381 -1.277526 2.378054 11 6 0 0.632575 0.669444 1.479889 12 1 0 0.567411 1.277672 2.377976 13 1 0 0.712495 2.387938 0.142046 14 1 0 0.712450 -2.387932 0.142191 15 6 0 -0.440515 0.777009 -0.763590 16 1 0 -0.349225 1.188018 -1.776668 17 6 0 -0.440518 -0.777036 -0.763559 18 1 0 -0.349198 -1.188088 -1.776616 19 8 0 -1.727095 -1.143570 -0.272788 20 8 0 -1.727070 1.143571 -0.272779 21 6 0 -2.343764 0.000004 0.283872 22 1 0 -3.404967 0.000012 0.006689 23 1 0 -2.239632 0.000004 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404774 1.1623278 1.0593465 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 674.9088716220 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000236 -0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709199 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000019223 0.000026654 0.000028439 2 6 -0.000011165 0.000041162 -0.000101937 3 6 -0.000010571 -0.000040983 -0.000101823 4 6 -0.000019492 -0.000026436 0.000028067 5 1 0.000014921 -0.000007346 -0.000019232 6 1 -0.000003078 -0.000002606 0.000007314 7 1 0.000014968 0.000007347 -0.000019145 8 1 -0.000003065 0.000002614 0.000007394 9 6 0.000014630 -0.000122579 0.000036980 10 1 0.000004115 0.000033885 0.000014017 11 6 0.000014350 0.000122480 0.000037107 12 1 0.000004126 -0.000033882 0.000013929 13 1 0.000002987 0.000043368 0.000004032 14 1 0.000003067 -0.000043325 0.000004004 15 6 -0.000046047 0.000167288 -0.000032700 16 1 -0.000001606 0.000024792 0.000026129 17 6 -0.000045687 -0.000167634 -0.000033325 18 1 -0.000001522 -0.000025045 0.000025904 19 8 0.000065453 0.000093396 0.000071634 20 8 0.000066194 -0.000092964 0.000070447 21 6 -0.000025517 -0.000000223 -0.000002282 22 1 -0.000044884 -0.000000188 -0.000008019 23 1 0.000027048 0.000000225 -0.000056933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167634 RMS 0.000050674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111098 RMS 0.000021365 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 1 2 3 4 5 6 DE= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1767D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09268 0.10145 0.10579 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16847 0.18526 0.21790 0.24094 0.24230 Eigenvalues --- 0.25538 0.25927 0.27386 0.28068 0.28676 Eigenvalues --- 0.30309 0.32828 0.32904 0.33022 0.33153 Eigenvalues --- 0.33194 0.33212 0.33380 0.33384 0.33901 Eigenvalues --- 0.34223 0.35735 0.35935 0.36216 0.37037 Eigenvalues --- 0.39095 0.39569 0.52346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57628186D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34852 -0.40187 0.04054 0.01281 0.00001 Iteration 1 RMS(Cart)= 0.00072182 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R3 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R4 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A2 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A3 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A4 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A5 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A6 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A7 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A17 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A18 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A21 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A22 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A23 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A26 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A27 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A40 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.95472 -0.00001 0.00006 -0.00004 0.00002 -0.95471 D2 -3.12039 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D3 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D4 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D5 -0.99748 0.00000 0.00002 0.00001 0.00003 -0.99745 D6 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D7 -3.07831 0.00000 -0.00002 0.00006 0.00003 -3.07828 D8 1.03921 0.00000 -0.00015 0.00012 -0.00003 1.03918 D9 -1.04184 -0.00001 -0.00013 -0.00001 -0.00013 -1.04197 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 2.10431 0.00001 0.00001 0.00008 0.00009 2.10440 D12 -2.10974 0.00001 -0.00001 0.00001 0.00000 -2.10975 D13 -2.10428 -0.00001 -0.00003 -0.00009 -0.00012 -2.10440 D14 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D15 2.06915 0.00000 -0.00003 -0.00008 -0.00011 2.06904 D16 2.10977 -0.00001 -0.00001 -0.00002 -0.00002 2.10975 D17 -2.06912 0.00000 0.00001 0.00007 0.00008 -2.06904 D18 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 D19 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D20 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D21 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D22 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D23 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D24 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D25 -1.08342 0.00000 0.00007 0.00006 0.00013 -1.08330 D26 1.06467 -0.00001 0.00011 -0.00003 0.00007 1.06475 D27 -3.12590 -0.00002 0.00019 -0.00014 0.00005 -3.12585 D28 0.94595 0.00002 0.00015 0.00016 0.00031 0.94625 D29 3.09404 0.00001 0.00019 0.00006 0.00025 3.09429 D30 -1.09653 0.00000 0.00027 -0.00005 0.00022 -1.09631 D31 3.10406 0.00000 0.00005 -0.00006 -0.00001 3.10406 D32 -1.03102 -0.00001 0.00009 -0.00016 -0.00006 -1.03109 D33 1.06159 -0.00002 0.00018 -0.00027 -0.00009 1.06150 D34 0.95471 0.00001 -0.00005 0.00005 0.00000 0.95471 D35 -1.16821 0.00000 -0.00013 0.00006 -0.00007 -1.16828 D36 3.07829 0.00000 0.00004 -0.00005 -0.00001 3.07827 D37 3.12037 0.00001 0.00008 -0.00001 0.00006 3.12044 D38 0.99746 0.00000 -0.00001 0.00000 -0.00001 0.99745 D39 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D40 -1.08176 0.00002 0.00006 0.00011 0.00016 -1.08160 D41 3.07851 0.00001 -0.00003 0.00012 0.00009 3.07860 D42 1.04183 0.00001 0.00014 0.00001 0.00015 1.04197 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00017 -0.00003 0.00014 -0.01529 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14369 D49 -1.06471 0.00001 -0.00010 0.00004 -0.00005 -1.06476 D50 1.08339 0.00000 -0.00005 -0.00005 -0.00011 1.08329 D51 3.12586 0.00002 -0.00017 0.00015 -0.00002 3.12584 D52 -3.09408 -0.00001 -0.00017 -0.00005 -0.00022 -3.09430 D53 -0.94598 -0.00002 -0.00013 -0.00015 -0.00028 -0.94626 D54 1.09649 0.00000 -0.00025 0.00006 -0.00019 1.09630 D55 1.03100 0.00001 -0.00008 0.00017 0.00008 1.03108 D56 -3.10409 0.00000 -0.00004 0.00007 0.00003 -3.10406 D57 -1.06162 0.00002 -0.00016 0.00028 0.00011 -1.06151 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D60 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D63 -2.12040 0.00000 -0.00015 0.00005 -0.00010 -2.12050 D64 2.13768 -0.00001 -0.00038 0.00001 -0.00037 2.13731 D65 2.12045 0.00000 0.00013 -0.00007 0.00006 2.12052 D66 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D67 -2.02508 -0.00001 -0.00023 -0.00005 -0.00029 -2.02536 D68 -2.13761 0.00001 0.00035 -0.00003 0.00032 -2.13729 D69 2.02515 0.00001 0.00021 0.00003 0.00024 2.02539 D70 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D71 -1.86244 -0.00002 -0.00083 -0.00090 -0.00173 -1.86417 D72 2.30770 -0.00001 -0.00090 -0.00080 -0.00170 2.30600 D73 0.22625 -0.00001 -0.00098 -0.00079 -0.00176 0.22449 D74 1.86238 0.00002 0.00085 0.00092 0.00177 1.86415 D75 -0.22632 0.00001 0.00100 0.00081 0.00181 -0.22451 D76 -2.30776 0.00001 0.00092 0.00082 0.00174 -2.30602 D77 0.37783 -0.00001 -0.00171 -0.00127 -0.00298 0.37485 D78 2.43696 -0.00001 -0.00161 -0.00147 -0.00308 2.43387 D79 -1.73463 -0.00003 -0.00127 -0.00187 -0.00313 -1.73776 D80 -0.37780 0.00000 0.00170 0.00126 0.00296 -0.37484 D81 -2.43693 0.00001 0.00160 0.00146 0.00306 -2.43386 D82 1.73466 0.00003 0.00126 0.00185 0.00311 1.73778 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.139555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767865 0.659619 -0.020839 2 6 0 2.073804 1.176055 0.652142 3 6 0 2.073777 -1.413056 0.651693 4 6 0 0.767849 -0.896360 -0.021110 5 1 0 -0.096919 1.051280 0.523115 6 1 0 0.703121 1.050337 -1.044334 7 1 0 -0.096942 -1.288193 0.522709 8 1 0 0.703097 -1.286721 -1.044740 9 6 0 2.178922 0.550635 2.023632 10 1 0 2.248521 1.158867 2.921417 11 6 0 2.178908 -0.788114 2.023400 12 1 0 2.248494 -1.396659 2.920974 13 1 0 2.092729 -2.506310 0.685566 14 1 0 2.092777 2.269297 0.686394 15 6 0 3.241774 -0.895263 -0.224699 16 1 0 3.146239 -1.305991 -1.237472 17 6 0 3.241786 0.658543 -0.224435 18 1 0 3.146248 1.069618 -1.237066 19 8 0 4.530194 1.025372 0.261340 20 8 0 4.530169 -1.262280 0.260968 21 6 0 5.150448 -0.118550 0.813430 22 1 0 6.209638 -0.118514 0.528834 23 1 0 5.053861 -0.118729 1.908925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289910 2.200184 1.759819 7 H 2.199387 3.286550 2.178130 1.094137 2.339473 8 H 2.200183 3.289911 2.184630 1.097449 2.926507 9 C 2.486529 1.511021 2.397781 2.875046 2.771579 10 H 3.331436 2.276056 3.434672 3.882630 3.356265 11 C 2.875045 2.397781 1.511022 2.486529 3.288406 12 H 3.882628 3.434672 2.276056 3.331436 4.152480 13 H 3.503909 3.682565 1.093943 2.201508 4.180597 14 H 2.201508 1.093943 3.682565 3.503909 2.510975 15 C 2.929069 2.534435 1.549318 2.482288 3.936385 16 H 3.316698 3.298683 2.174990 2.702605 4.378866 17 C 2.482285 1.549319 2.534436 2.929066 3.443839 18 H 2.702594 2.174988 3.298677 3.316685 3.690082 19 O 3.790584 2.491844 3.483144 4.234156 4.634585 20 O 4.234152 3.483134 2.491839 3.790583 5.179886 21 C 4.528641 3.341819 3.341827 4.528644 5.384017 22 H 5.524539 4.335463 4.335467 5.524541 6.414134 23 H 4.764408 3.483778 3.483794 4.764415 5.460763 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288407 3.868960 0.000000 10 H 4.257607 4.152482 4.909139 1.086650 0.000000 11 C 3.868959 2.771579 3.440946 1.338749 2.145231 12 H 4.909138 3.356265 4.257608 2.145231 2.555526 13 H 4.192053 2.510974 2.532279 3.338078 4.296140 14 H 2.532277 4.180598 4.192052 2.179318 2.500527 15 C 3.301806 3.443841 2.696402 2.876677 3.886393 16 H 3.399767 3.690092 2.450808 3.875250 4.917091 17 C 2.696397 3.936383 3.301802 2.489002 3.336657 18 H 2.450793 4.378854 3.399751 3.440526 4.255216 19 O 4.043748 5.179893 4.658143 2.976496 3.507116 20 O 4.658144 4.634581 4.043755 3.452826 4.259795 21 C 4.959466 5.384022 4.959471 3.277554 3.807437 22 H 5.844895 6.414136 5.844898 4.350730 4.800687 23 H 5.386780 5.460771 5.386789 2.954062 3.244584 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500527 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178155 3.487797 0.000000 16 H 3.440525 4.255213 2.499745 4.194488 1.097057 17 C 2.876680 3.886396 3.487797 2.178155 1.553806 18 H 3.875249 4.917090 4.194482 2.499746 2.212413 19 O 3.452844 4.259817 4.312074 2.769300 2.363282 20 O 2.976479 3.507096 2.769298 4.312065 1.424969 21 C 3.277559 3.807445 3.881674 3.881663 2.307387 22 H 4.350733 4.800692 4.761835 4.761829 3.159014 23 H 2.954072 3.244601 3.995680 3.995656 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097906 1.424969 2.040217 0.000000 20 O 2.040220 2.363283 3.097917 2.287652 0.000000 21 C 3.103719 2.307385 3.103723 1.413533 1.413534 22 H 3.730194 3.159015 3.730203 2.049526 2.049529 23 H 3.866320 2.904994 3.866318 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 2.034368 -0.777999 -0.570700 2 6 0 0.731371 -1.294555 0.107872 3 6 0 0.731379 1.294556 0.107844 4 6 0 2.034372 0.777979 -0.570717 5 1 0 2.901512 -1.169743 -0.030576 6 1 0 2.094661 -1.168551 -1.594530 7 1 0 2.901518 1.169730 -0.030601 8 1 0 2.094668 1.168508 -1.594556 9 6 0 0.632216 -0.669359 1.479908 10 1 0 0.566527 -1.277738 2.377888 11 6 0 0.632221 0.669390 1.479894 12 1 0 0.566535 1.277788 2.377861 13 1 0 0.712568 2.387805 0.141978 14 1 0 0.712555 -2.387802 0.142028 15 6 0 -0.440415 0.776898 -0.763543 16 1 0 -0.349290 1.187791 -1.776655 17 6 0 -0.440416 -0.776908 -0.763532 18 1 0 -0.349281 -1.187818 -1.776636 19 8 0 -1.726697 -1.143826 -0.272217 20 8 0 -1.726688 1.143826 -0.272216 21 6 0 -2.344550 0.000002 0.282753 22 1 0 -3.404968 0.000004 0.002766 23 1 0 -2.243199 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622973 1.0592404 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 674.9066046965 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000088 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 -0.000011518 0.000032019 0.000011168 2 6 0.000002155 0.000024235 -0.000058904 3 6 0.000002380 -0.000024164 -0.000058696 4 6 -0.000011636 -0.000031871 0.000011055 5 1 0.000009804 -0.000003223 -0.000003603 6 1 0.000003065 -0.000002683 0.000004470 7 1 0.000009780 0.000003214 -0.000003639 8 1 0.000003141 0.000002629 0.000004482 9 6 0.000001308 -0.000043854 0.000021284 10 1 0.000001146 0.000011031 0.000005479 11 6 0.000001182 0.000043781 0.000021287 12 1 0.000001158 -0.000011031 0.000005471 13 1 0.000002310 0.000015228 0.000005305 14 1 0.000002383 -0.000015240 0.000005317 15 6 -0.000056044 0.000081900 -0.000014240 16 1 -0.000008440 0.000006836 0.000005186 17 6 -0.000055876 -0.000081946 -0.000014407 18 1 -0.000008434 -0.000006940 0.000005097 19 8 0.000045113 -0.000011860 0.000043800 20 8 0.000045453 0.000012089 0.000043423 21 6 -0.000004350 -0.000000139 -0.000061316 22 1 0.000015831 -0.000000082 0.000024712 23 1 0.000010089 0.000000069 -0.000002731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081946 RMS 0.000026886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066609 RMS 0.000011609 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 1 2 3 4 5 6 7 DE= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09664 0.10147 0.10449 Eigenvalues --- 0.11750 0.12152 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24229 0.24782 Eigenvalues --- 0.25538 0.25809 0.27424 0.28067 0.28578 Eigenvalues --- 0.30132 0.32888 0.32904 0.33022 0.33194 Eigenvalues --- 0.33195 0.33229 0.33339 0.33380 0.33904 Eigenvalues --- 0.34493 0.35081 0.35943 0.36216 0.36341 Eigenvalues --- 0.39100 0.39365 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18927797D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12533 -0.02653 -0.18766 0.08308 0.00578 Iteration 1 RMS(Cart)= 0.00014354 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R3 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R4 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A3 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A4 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A5 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A16 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A26 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D2 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D3 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D4 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D5 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D6 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D7 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D8 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D9 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D12 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D13 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D16 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D17 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D20 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D21 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D22 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D23 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D24 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D25 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D26 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D27 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D28 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D29 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09431 D30 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D31 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D32 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D33 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D34 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D36 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D41 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D44 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D49 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D52 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D53 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D54 1.09630 0.00000 0.00004 -0.00004 -0.00001 1.09629 D55 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D56 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D57 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D60 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00003 -0.00011 -0.00007 2.13724 D65 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D66 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D67 -2.02536 0.00000 0.00000 -0.00011 -0.00011 -2.02547 D68 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13723 D69 2.02539 0.00000 -0.00001 0.00010 0.00009 2.02548 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D72 2.30600 -0.00001 -0.00028 -0.00010 -0.00038 2.30561 D73 0.22449 0.00000 -0.00024 -0.00015 -0.00040 0.22409 D74 1.86415 0.00001 0.00030 0.00015 0.00045 1.86460 D75 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D76 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 -1.73776 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43386 -0.00001 0.00034 0.00007 0.00042 -2.43344 D82 1.73778 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.967691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2239 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5384 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8463 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2597 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0766 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0691 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0768 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8344 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2239 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5385 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8328 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4405 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7007 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7879 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.971 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9377 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1495 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3907 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3722 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.5406 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7005 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5731 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8797 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5472 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8797 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5473 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.2999 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7489 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1265 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.0683 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0054 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0983 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2162 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2899 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.8138 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8494 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0769 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 60.8194 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7006 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9377 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3722 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7878 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5406 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9709 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3908 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7006 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7489 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2999 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0751 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.8761 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1266 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8246 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.006 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.0677 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0976 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2905 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2168 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.8131 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0765 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8497 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -60.8199 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4956 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4591 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0006 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0447 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -122.4578 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0461 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8092 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.124 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.8623 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 106.808 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.8636 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1253 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 139.4507 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -99.5666 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4766 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4501 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 99.5672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767865 0.659619 -0.020839 2 6 0 2.073804 1.176055 0.652142 3 6 0 2.073777 -1.413056 0.651693 4 6 0 0.767849 -0.896360 -0.021110 5 1 0 -0.096919 1.051280 0.523115 6 1 0 0.703121 1.050337 -1.044334 7 1 0 -0.096942 -1.288193 0.522709 8 1 0 0.703097 -1.286721 -1.044740 9 6 0 2.178922 0.550635 2.023632 10 1 0 2.248521 1.158867 2.921417 11 6 0 2.178908 -0.788114 2.023400 12 1 0 2.248494 -1.396659 2.920974 13 1 0 2.092729 -2.506310 0.685566 14 1 0 2.092777 2.269297 0.686394 15 6 0 3.241774 -0.895263 -0.224699 16 1 0 3.146239 -1.305991 -1.237472 17 6 0 3.241786 0.658543 -0.224435 18 1 0 3.146248 1.069618 -1.237066 19 8 0 4.530194 1.025372 0.261340 20 8 0 4.530169 -1.262280 0.260968 21 6 0 5.150448 -0.118550 0.813430 22 1 0 6.209638 -0.118514 0.528834 23 1 0 5.053861 -0.118729 1.908925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289910 2.200184 1.759819 7 H 2.199387 3.286550 2.178130 1.094137 2.339473 8 H 2.200183 3.289911 2.184630 1.097449 2.926507 9 C 2.486529 1.511021 2.397781 2.875046 2.771579 10 H 3.331436 2.276056 3.434672 3.882630 3.356265 11 C 2.875045 2.397781 1.511022 2.486529 3.288406 12 H 3.882628 3.434672 2.276056 3.331436 4.152480 13 H 3.503909 3.682565 1.093943 2.201508 4.180597 14 H 2.201508 1.093943 3.682565 3.503909 2.510975 15 C 2.929069 2.534435 1.549318 2.482288 3.936385 16 H 3.316698 3.298683 2.174990 2.702605 4.378866 17 C 2.482285 1.549319 2.534436 2.929066 3.443839 18 H 2.702594 2.174988 3.298677 3.316685 3.690082 19 O 3.790584 2.491844 3.483144 4.234156 4.634585 20 O 4.234152 3.483134 2.491839 3.790583 5.179886 21 C 4.528641 3.341819 3.341827 4.528644 5.384017 22 H 5.524539 4.335463 4.335467 5.524541 6.414134 23 H 4.764408 3.483778 3.483794 4.764415 5.460763 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288407 3.868960 0.000000 10 H 4.257607 4.152482 4.909139 1.086650 0.000000 11 C 3.868959 2.771579 3.440946 1.338749 2.145231 12 H 4.909138 3.356265 4.257608 2.145231 2.555526 13 H 4.192053 2.510974 2.532279 3.338078 4.296140 14 H 2.532277 4.180598 4.192052 2.179318 2.500527 15 C 3.301806 3.443841 2.696402 2.876677 3.886393 16 H 3.399767 3.690092 2.450808 3.875250 4.917091 17 C 2.696397 3.936383 3.301802 2.489002 3.336657 18 H 2.450793 4.378854 3.399751 3.440526 4.255216 19 O 4.043748 5.179893 4.658143 2.976496 3.507116 20 O 4.658144 4.634581 4.043755 3.452826 4.259795 21 C 4.959466 5.384022 4.959471 3.277554 3.807437 22 H 5.844895 6.414136 5.844898 4.350730 4.800687 23 H 5.386780 5.460771 5.386789 2.954062 3.244584 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500527 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178155 3.487797 0.000000 16 H 3.440525 4.255213 2.499745 4.194488 1.097057 17 C 2.876680 3.886396 3.487797 2.178155 1.553806 18 H 3.875249 4.917090 4.194482 2.499746 2.212413 19 O 3.452844 4.259817 4.312074 2.769300 2.363282 20 O 2.976479 3.507096 2.769298 4.312065 1.424969 21 C 3.277559 3.807445 3.881674 3.881663 2.307387 22 H 4.350733 4.800692 4.761835 4.761829 3.159014 23 H 2.954072 3.244601 3.995680 3.995656 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097906 1.424969 2.040217 0.000000 20 O 2.040220 2.363283 3.097917 2.287652 0.000000 21 C 3.103719 2.307385 3.103723 1.413533 1.413534 22 H 3.730194 3.159015 3.730203 2.049526 2.049529 23 H 3.866320 2.904994 3.866318 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 2.034368 -0.777999 -0.570700 2 6 0 0.731371 -1.294555 0.107872 3 6 0 0.731379 1.294556 0.107844 4 6 0 2.034372 0.777979 -0.570717 5 1 0 2.901512 -1.169743 -0.030576 6 1 0 2.094661 -1.168551 -1.594530 7 1 0 2.901518 1.169730 -0.030601 8 1 0 2.094668 1.168508 -1.594556 9 6 0 0.632216 -0.669359 1.479908 10 1 0 0.566527 -1.277738 2.377888 11 6 0 0.632221 0.669390 1.479894 12 1 0 0.566535 1.277788 2.377861 13 1 0 0.712568 2.387805 0.141978 14 1 0 0.712555 -2.387802 0.142028 15 6 0 -0.440415 0.776898 -0.763543 16 1 0 -0.349290 1.187791 -1.776655 17 6 0 -0.440416 -0.776908 -0.763532 18 1 0 -0.349281 -1.187818 -1.776636 19 8 0 -1.726697 -1.143826 -0.272217 20 8 0 -1.726688 1.143826 -0.272216 21 6 0 -2.344550 0.000002 0.282753 22 1 0 -3.404968 0.000004 0.002766 23 1 0 -2.243199 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622973 1.0592404 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.043914 0.351543 0.367222 0.360620 2 C 0.327552 5.082384 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082383 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111680 -0.030269 -0.032473 5 H 0.367222 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036319 0.360620 0.004279 -0.008683 9 C -0.029883 0.360506 -0.045470 -0.030771 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343218 -0.048107 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 O 0.002811 -0.049861 0.000024 0.000215 -0.000061 0.000069 20 O 0.000215 0.000023 -0.049862 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 22 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 23 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036319 -0.045470 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030771 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605968 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941696 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941697 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001858 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028432 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 23 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331144 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331144 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 20 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 21 C -0.000365 -0.000365 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 5 H -0.000061 0.000001 0.000002 0.000000 0.000001 6 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 7 H 0.000001 -0.000061 0.000002 0.000000 0.000001 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 C 0.005344 -0.000935 0.001171 0.000368 0.001422 10 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 11 C -0.000935 0.005344 0.001171 0.000368 0.001422 12 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 13 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 14 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 15 C -0.036360 0.246286 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 17 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049625 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049625 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147984 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113997 10 H 0.131078 11 C -0.113997 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508717 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016119 3 C -0.016118 4 C 0.006286 9 C 0.017080 11 C 0.017081 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7032 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0002 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066046965D+02 E-N=-2.515053739445D+03 KE= 4.960199760604D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|FP1615|22- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.7678645773,0.6596185039,-0.020 83924|C,2.0738040227,1.1760547736,0.6521420225|C,2.0737772405,-1.41305 58911,0.651692657|C,0.7678490383,-0.8963602757,-0.021109707|H,-0.09691 90729,1.051279676,0.5231151484|H,0.703121038,1.05033703,-1.0443341183| H,-0.0969424877,-1.2881930192,0.5227086053|H,0.7030971304,-1.286721326 3,-1.0447404541|C,2.1789220819,0.5506349938,2.023632249|H,2.2485213812 ,1.1588671747,2.921416832|C,2.178907808,-0.7881138306,2.0234000445|H,2 .2484941712,-1.3966589435,2.9209735641|H,2.0927288375,-2.5063100599,0. 685566403|H,2.0927766614,2.2692967877,0.6863941537|C,3.241773802,-0.89 52633701,-0.2246991266|H,3.1462394217,-1.305991216,-1.2374721734|C,3.2 417863008,0.6585426288,-0.2244346885|H,3.1462481265,1.0696177741,-1.23 70662412|O,4.5301942494,1.0253717328,0.2613401776|O,4.5301690882,-1.26 22798232,0.2609684963|C,5.1504478547,-0.1185501318,0.8134304088|H,6.20 96379764,-0.1185139548,0.5288339164|H,5.0538614325,-0.118728623,1.9089 250705||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.295e -009|RMSF=2.689e-005|Dipole=-0.6590048,0.0000023,0.0375379|Quadrupole= -0.6955107,-1.3340944,2.0296051,-0.0002503,1.4607138,-0.0005555|PG=C01 [X(C9H12O2)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 10 minutes 41.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 09:44:01 2018. 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7678645773,0.6596185039,-0.02083924 C,0,2.0738040227,1.1760547736,0.6521420225 C,0,2.0737772405,-1.4130558911,0.651692657 C,0,0.7678490383,-0.8963602757,-0.021109707 H,0,-0.0969190729,1.051279676,0.5231151484 H,0,0.703121038,1.05033703,-1.0443341183 H,0,-0.0969424877,-1.2881930192,0.5227086053 H,0,0.7030971304,-1.2867213263,-1.0447404541 C,0,2.1789220819,0.5506349938,2.023632249 H,0,2.2485213812,1.1588671747,2.921416832 C,0,2.178907808,-0.7881138306,2.0234000445 H,0,2.2484941712,-1.3966589435,2.9209735641 H,0,2.0927288375,-2.5063100599,0.685566403 H,0,2.0927766614,2.2692967877,0.6863941537 C,0,3.241773802,-0.8952633701,-0.2246991266 H,0,3.1462394217,-1.305991216,-1.2374721734 C,0,3.2417863008,0.6585426288,-0.2244346885 H,0,3.1462481265,1.0696177741,-1.2370662412 O,0,4.5301942494,1.0253717328,0.2613401776 O,0,4.5301690882,-1.2622798232,0.2609684963 C,0,5.1504478547,-0.1185501318,0.8134304088 H,0,6.2096379764,-0.1185139548,0.5288339164 H,0,5.0538614325,-0.118728623,1.9089250705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.511 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3387 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.2239 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.5384 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.98 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8463 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.069 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.0766 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.5826 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.8346 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.2598 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.0768 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.8344 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.98 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.8462 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.5385 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.5123 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4404 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 124.0472 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3557 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.7503 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7007 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7879 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 61.971 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9377 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.1495 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -176.3907 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.3722 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.5406 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -59.7005 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.5731 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.8797 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.5731 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5472 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8797 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.5473 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -122.2999 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7489 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.876 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.0752 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 122.8247 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -57.1265 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -62.0683 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 61.0054 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) -179.0983 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 54.2162 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) 177.2899 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) -62.8138 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 177.8494 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -59.0769 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) 60.8194 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7006 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9377 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.3722 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7878 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.1495 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.5406 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -61.9709 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 176.3908 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.7489 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 122.2999 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.0751 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.8761 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 57.1266 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -122.8246 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -61.006 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 62.0677 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) 179.0976 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) -177.2905 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -54.2168 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) 62.8131 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 59.0765 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -177.8497 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) -60.8199 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 179.9498 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -179.9498 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0004 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4956 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 122.4591 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.4966 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -116.0447 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -122.4578 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 116.0461 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0008 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -106.8092 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 132.124 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 12.8623 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 106.808 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -12.8636 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -132.1253 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 21.4772 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 139.4507 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -99.5666 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -21.4766 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -139.4501 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 99.5672 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 0.767865 0.659619 -0.020839 2 6 0 2.073804 1.176055 0.652142 3 6 0 2.073777 -1.413056 0.651693 4 6 0 0.767849 -0.896360 -0.021110 5 1 0 -0.096919 1.051280 0.523115 6 1 0 0.703121 1.050337 -1.044334 7 1 0 -0.096942 -1.288193 0.522709 8 1 0 0.703097 -1.286721 -1.044740 9 6 0 2.178922 0.550635 2.023632 10 1 0 2.248521 1.158867 2.921417 11 6 0 2.178908 -0.788114 2.023400 12 1 0 2.248494 -1.396659 2.920974 13 1 0 2.092729 -2.506310 0.685566 14 1 0 2.092777 2.269297 0.686394 15 6 0 3.241774 -0.895263 -0.224699 16 1 0 3.146239 -1.305991 -1.237472 17 6 0 3.241786 0.658543 -0.224435 18 1 0 3.146248 1.069618 -1.237066 19 8 0 4.530194 1.025372 0.261340 20 8 0 4.530169 -1.262280 0.260968 21 6 0 5.150448 -0.118550 0.813430 22 1 0 6.209638 -0.118514 0.528834 23 1 0 5.053861 -0.118729 1.908925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289910 2.200184 1.759819 7 H 2.199387 3.286550 2.178130 1.094137 2.339473 8 H 2.200183 3.289911 2.184630 1.097449 2.926507 9 C 2.486529 1.511021 2.397781 2.875046 2.771579 10 H 3.331436 2.276056 3.434672 3.882630 3.356265 11 C 2.875045 2.397781 1.511022 2.486529 3.288406 12 H 3.882628 3.434672 2.276056 3.331436 4.152480 13 H 3.503909 3.682565 1.093943 2.201508 4.180597 14 H 2.201508 1.093943 3.682565 3.503909 2.510975 15 C 2.929069 2.534435 1.549318 2.482288 3.936385 16 H 3.316698 3.298683 2.174990 2.702605 4.378866 17 C 2.482285 1.549319 2.534436 2.929066 3.443839 18 H 2.702594 2.174988 3.298677 3.316685 3.690082 19 O 3.790584 2.491844 3.483144 4.234156 4.634585 20 O 4.234152 3.483134 2.491839 3.790583 5.179886 21 C 4.528641 3.341819 3.341827 4.528644 5.384017 22 H 5.524539 4.335463 4.335467 5.524541 6.414134 23 H 4.764408 3.483778 3.483794 4.764415 5.460763 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288407 3.868960 0.000000 10 H 4.257607 4.152482 4.909139 1.086650 0.000000 11 C 3.868959 2.771579 3.440946 1.338749 2.145231 12 H 4.909138 3.356265 4.257608 2.145231 2.555526 13 H 4.192053 2.510974 2.532279 3.338078 4.296140 14 H 2.532277 4.180598 4.192052 2.179318 2.500527 15 C 3.301806 3.443841 2.696402 2.876677 3.886393 16 H 3.399767 3.690092 2.450808 3.875250 4.917091 17 C 2.696397 3.936383 3.301802 2.489002 3.336657 18 H 2.450793 4.378854 3.399751 3.440526 4.255216 19 O 4.043748 5.179893 4.658143 2.976496 3.507116 20 O 4.658144 4.634581 4.043755 3.452826 4.259795 21 C 4.959466 5.384022 4.959471 3.277554 3.807437 22 H 5.844895 6.414136 5.844898 4.350730 4.800687 23 H 5.386780 5.460771 5.386789 2.954062 3.244584 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500527 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.488999 3.336654 2.178155 3.487797 0.000000 16 H 3.440525 4.255213 2.499745 4.194488 1.097057 17 C 2.876680 3.886396 3.487797 2.178155 1.553806 18 H 3.875249 4.917090 4.194482 2.499746 2.212413 19 O 3.452844 4.259817 4.312074 2.769300 2.363282 20 O 2.976479 3.507096 2.769298 4.312065 1.424969 21 C 3.277559 3.807445 3.881674 3.881663 2.307387 22 H 4.350733 4.800692 4.761835 4.761829 3.159014 23 H 2.954072 3.244601 3.995680 3.995656 2.904999 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097906 1.424969 2.040217 0.000000 20 O 2.040220 2.363283 3.097917 2.287652 0.000000 21 C 3.103719 2.307385 3.103723 1.413533 1.413534 22 H 3.730194 3.159015 3.730203 2.049526 2.049529 23 H 3.866320 2.904994 3.866318 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 2.034368 -0.777999 -0.570700 2 6 0 0.731371 -1.294555 0.107872 3 6 0 0.731379 1.294556 0.107844 4 6 0 2.034372 0.777979 -0.570717 5 1 0 2.901512 -1.169743 -0.030576 6 1 0 2.094661 -1.168551 -1.594530 7 1 0 2.901518 1.169730 -0.030601 8 1 0 2.094668 1.168508 -1.594556 9 6 0 0.632216 -0.669359 1.479908 10 1 0 0.566527 -1.277738 2.377888 11 6 0 0.632221 0.669390 1.479894 12 1 0 0.566535 1.277788 2.377861 13 1 0 0.712568 2.387805 0.141978 14 1 0 0.712555 -2.387802 0.142028 15 6 0 -0.440415 0.776898 -0.763543 16 1 0 -0.349290 1.187791 -1.776655 17 6 0 -0.440416 -0.776908 -0.763532 18 1 0 -0.349281 -1.187818 -1.776636 19 8 0 -1.726697 -1.143826 -0.272217 20 8 0 -1.726688 1.143826 -0.272216 21 6 0 -2.344550 0.000002 0.282753 22 1 0 -3.404968 0.000004 0.002766 23 1 0 -2.243199 0.000002 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406879 1.1622973 1.0592404 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 674.9066046965 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationB3L.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=164758057. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-13 8.26D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.043914 0.351543 0.367222 0.360620 2 C 0.327552 5.082384 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082383 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111680 -0.030269 -0.032473 5 H 0.367222 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036319 0.360620 0.004279 -0.008683 9 C -0.029883 0.360506 -0.045470 -0.030771 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343218 -0.048107 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 O 0.002811 -0.049861 0.000024 0.000215 -0.000061 0.000069 20 O 0.000215 0.000023 -0.049862 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 22 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 23 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036319 -0.045470 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030771 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605968 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941698 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941697 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001858 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028432 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 23 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343218 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 20 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 21 C -0.000365 -0.000365 -0.059602 0.006308 -0.059601 0.006309 22 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 23 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 2 C -0.049861 0.000023 0.000408 -0.000444 0.002649 3 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 4 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 5 H -0.000061 0.000001 0.000002 0.000000 0.000001 6 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 7 H 0.000001 -0.000061 0.000002 0.000000 0.000001 8 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 9 C 0.005344 -0.000935 0.001171 0.000368 0.001422 10 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 11 C -0.000935 0.005344 0.001171 0.000368 0.001422 12 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 13 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 14 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 15 C -0.036360 0.246286 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 17 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049625 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049625 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147983 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113998 10 H 0.131078 11 C -0.113997 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016118 4 C 0.006286 9 C 0.017079 11 C 0.017081 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.091033 2 C 0.049084 3 C 0.049086 4 C 0.091033 5 H -0.040329 6 H -0.042335 7 H -0.040329 8 H -0.042335 9 C -0.035102 10 H 0.011831 11 C -0.035100 12 H 0.011830 13 H -0.043183 14 H -0.043183 15 C 0.434933 16 H -0.070862 17 C 0.434935 18 H -0.070861 19 O -0.688288 20 O -0.688288 21 C 0.839485 22 H -0.079992 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005901 3 C 0.005903 4 C 0.008369 9 C -0.023271 11 C -0.023270 15 C 0.364071 17 C 0.364074 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7033 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0002 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066046965D+02 E-N=-2.515053737116D+03 KE= 4.960199752662D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8826 -0.0010 -0.0008 -0.0007 8.7559 9.7001 Low frequencies --- 82.0108 179.8669 221.6562 Diagonal vibrational polarizability: 11.8387343 3.6652749 7.4612198 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 -- 82.0106 179.8622 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1525 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 2 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 6 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 7 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 8 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 9 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 10 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 11 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 12 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 13 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 14 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 15 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 17 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 18 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 19 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 20 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0779 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9129 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 2 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 6 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 7 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 8 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 9 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 10 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 11 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 12 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 13 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 14 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 19 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 22 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3576 482.8097 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 6 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 7 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 8 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 10 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 11 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 12 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 13 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 14 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9138 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 2 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 4 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 5 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 6 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 7 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 8 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 9 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 10 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 11 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 12 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 13 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 14 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 15 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 16 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 17 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 18 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 19 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 20 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 21 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3304 791.6756 812.5853 Red. masses -- 7.1270 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8484 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 2 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 4 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 6 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 7 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 8 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 9 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 10 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 11 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 12 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 13 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 14 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 15 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 19 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7070 859.3931 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 4 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 5 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 6 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 7 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 8 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 9 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 10 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 11 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 12 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 13 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 14 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 15 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 16 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 17 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 18 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 19 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 20 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2202 959.8048 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2330 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 2 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 6 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 7 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 8 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 9 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 10 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 11 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 12 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 13 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 14 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 15 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 17 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 19 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5425 999.6209 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1178 9.9721 3.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 5 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 6 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 7 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 8 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 9 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 10 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 11 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 12 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 13 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 14 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 15 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 16 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 17 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 18 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6204 1055.8822 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1456 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 5 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 6 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 7 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 8 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 9 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 10 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 11 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 12 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 13 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 14 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 16 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 18 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7008 1114.8395 1140.4489 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0134 0.1833 165.7558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 2 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 0.03 0.00 0.00 3 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 5 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 0.07 0.14 -0.03 6 1 0.00 -0.05 0.01 -0.26 0.10 0.05 -0.03 -0.02 0.02 7 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 0.07 -0.14 -0.03 8 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 -0.03 0.02 0.02 9 6 -0.03 0.00 -0.03 0.01 0.03 0.01 -0.01 0.00 0.00 10 1 0.02 0.07 0.02 -0.01 0.18 0.11 0.02 0.03 0.02 11 6 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 12 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 0.02 -0.03 0.02 13 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 -0.23 0.00 -0.19 14 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 -0.23 0.00 -0.19 15 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 0.10 -0.05 -0.03 16 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 0.22 0.08 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 0.10 0.05 -0.03 18 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 -0.22 0.08 19 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 0.11 20 8 -0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 -0.24 22 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 0.34 23 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8859 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4130 112.9489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 5 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 6 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 7 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 8 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 9 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 10 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 11 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 12 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 13 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 14 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 15 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 16 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 18 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2295 1223.0187 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 2 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 4 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 5 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 6 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 7 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 8 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 9 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 13 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 14 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 16 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 19 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1748 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 2 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 6 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 7 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 8 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 9 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 10 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 11 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 12 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 14 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 15 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 19 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9294 1359.2494 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 5 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 6 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 7 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 8 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 9 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 10 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 13 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 14 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 16 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 17 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1699 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 2 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 -0.02 0.02 0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 5 1 -0.07 -0.11 0.05 0.17 0.18 -0.09 0.03 0.07 0.01 6 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 7 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 8 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 9 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 10 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 11 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 12 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 13 1 0.01 -0.02 0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 14 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 15 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 0.04 0.06 0.00 16 1 0.53 -0.02 0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 17 6 0.05 0.00 0.02 0.03 0.10 0.01 0.04 -0.06 0.00 18 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 19 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9339 1457.1120 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 2 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 5 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 6 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 7 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 8 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 9 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 11 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 0.00 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 16 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 17 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 19 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 23 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6856 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 6 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 8 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 13 1 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.07 -0.28 14 1 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.03 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 23 1 0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0857 3042.4287 3046.0019 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7853 1.1428 32.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 5 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 6 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 7 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 8 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 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 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 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 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9043 3061.7871 3075.8341 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0163 102.5485 88.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 6 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 7 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 8 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 14 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 16 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 18 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 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 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4876 3098.4029 3099.9982 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4494 68.3982 10.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 6 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 7 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 8 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 13 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 14 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 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 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2458 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 10 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 13 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 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 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 884.378841552.736331703.80707 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150375D-76 -76.822824 -176.891089 Total V=0 0.147909D+16 15.169995 34.930205 Vib (Bot) 0.372539D-90 -90.428828 -208.220071 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111675D+01 0.047954 0.110419 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885552D+00 -0.052786 -0.121544 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366430D+02 1.563991 3.601223 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172357D+01 0.236429 0.544397 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011506 0.000032031 0.000011160 2 6 0.000002147 0.000024255 -0.000058983 3 6 0.000002398 -0.000024167 -0.000058674 4 6 -0.000011613 -0.000031910 0.000011074 5 1 0.000009789 -0.000003216 -0.000003593 6 1 0.000003063 -0.000002681 0.000004470 7 1 0.000009771 0.000003221 -0.000003642 8 1 0.000003135 0.000002637 0.000004482 9 6 0.000001308 -0.000043827 0.000021298 10 1 0.000001151 0.000011053 0.000005507 11 6 0.000001177 0.000043648 0.000021249 12 1 0.000001159 -0.000010998 0.000005458 13 1 0.000002307 0.000015260 0.000005304 14 1 0.000002382 -0.000015233 0.000005327 15 6 -0.000056056 0.000081872 -0.000014202 16 1 -0.000008441 0.000006841 0.000005176 17 6 -0.000055869 -0.000081939 -0.000014391 18 1 -0.000008440 -0.000006934 0.000005086 19 8 0.000045134 -0.000011884 0.000043817 20 8 0.000045463 0.000012131 0.000043439 21 6 -0.000004389 -0.000000160 -0.000061330 22 1 0.000015833 -0.000000079 0.000024712 23 1 0.000010097 0.000000076 -0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081939 RMS 0.000026886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066598 RMS 0.000011609 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014951 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R4 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A3 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A4 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A5 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A17 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A26 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95478 D2 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D3 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D4 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D5 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D6 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D7 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D8 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D9 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D12 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D13 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D16 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D17 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D20 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D21 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D22 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D23 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D24 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D25 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D26 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D27 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D28 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D29 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D30 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D31 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D32 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D33 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D34 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D35 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D36 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D37 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D38 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D41 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D49 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D52 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D53 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D54 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D55 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D56 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D57 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D60 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -2.12050 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D64 2.13731 0.00000 0.00000 -0.00007 -0.00007 2.13724 D65 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -2.02536 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D68 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D69 2.02539 0.00000 0.00000 0.00004 0.00004 2.02542 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.86417 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D72 2.30600 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D73 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D74 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D75 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 -1.73776 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43386 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73778 0.00000 0.00000 0.00061 0.00061 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.087737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2239 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5384 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8463 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2597 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0766 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5826 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0691 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0768 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8344 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2239 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5385 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8328 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4405 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3557 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7503 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7007 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7879 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.971 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9377 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1495 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3907 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3722 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.5406 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7005 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5731 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8797 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5472 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8797 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5473 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.2999 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7489 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1265 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.0683 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0054 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0983 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2162 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2899 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.8138 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8494 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0769 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 60.8194 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7006 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9377 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3722 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7878 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5406 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9709 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3908 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7006 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7489 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2999 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0751 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.8761 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1266 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8246 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.006 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.0677 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0976 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2905 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2168 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.8131 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0765 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8497 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -60.8199 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0004 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4956 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4591 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0006 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0447 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -122.4578 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0461 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0008 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8092 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.124 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.8623 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 106.808 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.8636 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1253 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 139.4507 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -99.5666 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4766 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4501 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 99.5672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|FP1615|22- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7678645773,0.6596185039,-0.02 083924|C,2.0738040227,1.1760547736,0.6521420225|C,2.0737772405,-1.4130 558911,0.651692657|C,0.7678490383,-0.8963602757,-0.021109707|H,-0.0969 190729,1.051279676,0.5231151484|H,0.703121038,1.05033703,-1.0443341183 |H,-0.0969424877,-1.2881930192,0.5227086053|H,0.7030971304,-1.28672132 63,-1.0447404541|C,2.1789220819,0.5506349938,2.023632249|H,2.248521381 2,1.1588671747,2.921416832|C,2.178907808,-0.7881138306,2.0234000445|H, 2.2484941712,-1.3966589435,2.9209735641|H,2.0927288375,-2.5063100599,0 .685566403|H,2.0927766614,2.2692967877,0.6863941537|C,3.241773802,-0.8 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Job cpu time: 0 days 0 hours 10 minutes 30.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 09:54:31 2018.