Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6892. 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. 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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 04-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transi tion State Diels-Alder Exo DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02351 0.7031 -0.70254 C 1.09424 1.35482 0.10099 C 1.09406 -1.35482 0.10102 C 2.02343 -0.70322 -0.70253 H 2.61822 1.24816 -1.42863 H 0.93488 2.42868 0.00808 H 0.93466 -2.42867 0.00819 H 2.61809 -1.24837 -1.4286 C 0.70318 -0.77044 1.43446 H 1.42196 -1.14214 2.19445 H -0.28815 -1.16034 1.74141 C 0.70313 0.77055 1.4344 H 1.42174 1.14236 2.19449 H -0.2883 1.1604 1.74111 C -0.62814 -0.70036 -0.99619 H -0.36799 -1.41646 -1.75235 C -0.62835 0.70051 -0.99629 H -0.36808 1.41667 -1.75234 O -1.69747 1.165 -0.19875 O -1.69731 -1.16505 -0.19884 C -2.36129 -0.00008 0.35918 H -2.21812 -0.00018 1.44737 H -3.40331 -0.00011 0.01245 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1443 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,22) 2.2709 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.271 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9436 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1537 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6867 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.6307 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 114.8019 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.0238 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 97.234 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.6853 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1833 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 95.6286 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.8026 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 98.0306 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 97.2411 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9426 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1487 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.1543 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.9314 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.9047 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8074 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.764 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5649 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5911 calculate D2E/DX2 analytically ! ! A25 A(9,11,22) 122.9856 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.8068 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.9311 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 109.9048 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5657 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5898 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7653 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 122.9877 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8333 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7796 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.6325 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8436 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2025 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2038 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7544 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8258 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 102.6359 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8499 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2049 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2136 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4023 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7433 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.205 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7365 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2071 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9 calculate D2E/DX2 analytically ! ! A53 A(11,22,14) 61.4551 calculate D2E/DX2 analytically ! ! A54 A(11,22,21) 103.8439 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 103.8296 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.2643 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.2947 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -66.4608 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7986 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -154.6424 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 103.6021 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 170.1675 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1658 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.6163 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 87.5758 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -157.534 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 169.5717 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -69.2363 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 45.654 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 67.235 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -171.573 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -56.6827 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 58.2577 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -75.2851 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 173.456 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -179.6161 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,18) 46.8411 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,19) -64.4178 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -63.1978 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 163.2594 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,19) 52.0005 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2704 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7924 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.3013 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 154.6359 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 66.4604 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -103.6023 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -87.5574 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 157.5538 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.6341 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 69.2423 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -45.6465 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.5661 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 171.5904 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 56.7016 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -67.218 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 75.2788 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -58.2666 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -173.4721 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -46.8469 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) 179.6077 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,20) 64.4022 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -163.2689 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 63.1857 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,20) -52.0199 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,22) -98.6433 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,22) 145.0964 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,22) 26.5568 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) -0.0111 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -120.2696 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 123.5281 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 120.2475 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.011 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.2133 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -123.5516 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.1899 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0124 calculate D2E/DX2 analytically ! ! D65 D(9,11,22,14) -29.1286 calculate D2E/DX2 analytically ! ! D66 D(9,11,22,21) 69.2781 calculate D2E/DX2 analytically ! ! D67 D(2,12,14,22) 98.662 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) -26.5366 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) -145.0772 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,11) 29.1201 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) -69.3104 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 0.0052 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 103.4969 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -110.7737 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -103.5192 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0275 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 145.7019 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 110.7921 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -145.7162 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) 0.0132 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 112.0777 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -155.321 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -2.0917 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -112.0721 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 2.0707 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 155.3308 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -3.2886 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 113.8223 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -119.5105 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 3.2965 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -113.819 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 119.5169 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,11) -89.6409 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -26.1392 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,11) 26.1455 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 89.6472 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,11) 148.251 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) -148.2473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000078 0.359180 22 1 0 -2.218120 -0.000182 1.447373 23 1 0 -3.403305 -0.000112 0.012448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390660 0.000000 3 C 2.396785 2.709639 0.000000 4 C 1.406321 2.396785 1.390676 0.000000 5 H 1.085348 2.161851 3.382064 2.165387 0.000000 6 H 2.160486 1.089580 3.787977 3.390970 2.508257 7 H 3.390971 3.787992 1.089580 2.160486 4.291607 8 H 2.165392 3.382064 2.161871 1.085348 2.496537 9 C 2.912280 2.539258 1.507440 2.512831 3.992423 10 H 3.487017 3.274874 2.129601 2.991131 4.502363 11 H 3.845658 3.305762 2.153890 3.394880 4.929203 12 C 2.512861 1.507431 2.539274 2.912328 3.477446 13 H 2.991295 2.129588 3.275044 3.487250 3.817033 14 H 3.394849 2.153888 3.305620 3.845586 4.301487 15 C 3.014498 2.897277 2.144331 2.667789 3.810854 16 H 3.363614 3.640466 2.361431 2.707350 4.015275 17 C 2.668084 2.144640 2.897437 3.014751 3.320701 18 H 2.707577 2.361578 3.640594 3.363836 3.008513 19 O 3.783233 2.814169 3.772532 4.193945 4.488282 20 O 4.193825 3.772585 2.813836 3.782975 5.095068 21 C 4.565979 3.720636 3.720406 4.565897 5.435977 22 H 4.807093 3.823683 3.823384 4.806984 5.763671 23 H 5.518698 4.698046 4.697806 5.518608 6.316139 6 7 8 9 10 6 H 0.000000 7 H 4.857342 0.000000 8 H 4.291607 2.508259 0.000000 9 C 3.510354 2.199450 3.477415 0.000000 10 H 4.215231 2.583089 3.816862 1.110129 0.000000 11 H 4.169088 2.471435 4.301502 1.108589 1.769194 12 C 2.199432 3.510366 3.992475 1.540984 2.180080 13 H 2.583026 4.215382 4.502622 2.180090 2.284505 14 H 2.471459 4.168936 4.929126 2.192069 2.903818 15 C 3.639023 2.537350 3.320435 2.772255 3.818147 16 H 4.425113 2.412662 3.008277 3.423523 4.342390 17 C 2.537521 3.639191 3.811090 3.137706 4.216623 18 H 2.412665 4.425290 4.015527 4.010831 5.032782 19 O 2.927274 4.459303 5.095188 3.489473 4.558634 20 O 4.459379 2.926917 4.487971 2.930137 3.931685 21 C 4.109362 4.109076 5.435859 3.337758 4.357232 22 H 4.232297 4.231880 5.763512 3.021163 3.887462 23 H 4.971810 4.971501 6.316005 4.413469 5.417427 11 12 13 14 15 11 H 0.000000 12 C 2.192081 0.000000 13 H 2.903699 1.110127 0.000000 14 H 2.320736 1.108595 1.769212 0.000000 15 C 2.796721 3.137460 4.216411 3.327274 0.000000 16 H 3.504046 4.010695 5.032718 4.341750 1.073426 17 C 3.327686 2.772365 3.818269 2.796513 1.400873 18 H 4.342085 3.423496 4.342373 3.503752 2.263013 19 O 3.340305 2.930133 3.931617 2.397679 2.293243 20 O 2.397981 3.489426 4.558577 3.340118 1.412381 21 C 2.748578 3.337759 4.357163 2.748405 2.308946 22 H 2.270949 3.021241 3.887441 2.271000 2.998214 23 H 3.746950 4.413467 5.417347 3.746776 3.034672 16 17 18 19 20 16 H 0.000000 17 C 2.262955 0.000000 18 H 2.833127 1.073429 0.000000 19 O 3.293192 1.412384 2.060161 0.000000 20 O 2.060022 2.293225 3.293247 2.330047 0.000000 21 C 3.230777 2.308934 3.230880 1.452361 1.452378 22 H 3.958160 2.998299 3.958320 2.082895 2.082824 23 H 3.785984 3.034596 3.786073 2.076527 2.076568 21 22 23 21 C 0.000000 22 H 1.097571 0.000000 23 H 1.098190 1.861095 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 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000079 0.359180 22 1 0 -2.218120 -0.000183 1.447373 23 1 0 -3.403305 -0.000113 0.012448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000228 1.0977921 1.0231740 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 660.4890775849 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481865520 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0094 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 with 72 vectors. 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22878 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32788 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72264 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01481 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09770 1.09869 1.12961 1.18740 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23677 1.28179 1.29232 Alpha virt. eigenvalues -- 1.37840 1.37968 1.42828 1.44449 1.45095 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51872 1.53106 1.62214 Alpha virt. eigenvalues -- 1.64711 1.66555 1.71391 1.73664 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86277 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96921 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00539 2.02753 2.03239 2.05748 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16377 2.21806 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30434 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41149 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48405 2.52542 2.54763 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67330 2.69127 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83400 2.84918 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11851 3.14237 4.01453 4.14536 4.14961 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41237 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926651 0.511381 -0.044490 0.551170 0.368705 -0.041429 2 C 0.511381 5.029735 -0.023854 -0.044493 -0.053714 0.363141 3 C -0.044490 -0.023854 5.029765 0.511331 0.006255 0.000206 4 C 0.551170 -0.044493 0.511331 4.926743 -0.050675 0.007152 5 H 0.368705 -0.053714 0.006255 -0.050675 0.622242 -0.007466 6 H -0.041429 0.363141 0.000206 0.007152 -0.007466 0.610288 7 H 0.007152 0.000206 0.363142 -0.041429 -0.000136 -0.000004 8 H -0.050671 0.006254 -0.053714 0.368704 -0.007451 -0.000136 9 C -0.030719 -0.035373 0.375291 -0.021558 -0.000188 0.005445 10 H 0.002114 0.002048 -0.038347 -0.006115 0.000006 -0.000125 11 H 0.000943 0.001753 -0.034008 0.003919 0.000016 -0.000175 12 C -0.021561 0.375294 -0.035364 -0.030723 0.005456 -0.050003 13 H -0.006111 -0.038348 0.002049 0.002113 -0.000043 -0.000811 14 H 0.003918 -0.034008 0.001752 0.000943 -0.000192 -0.000702 15 C -0.033004 -0.011945 0.159169 -0.034467 -0.000002 0.001869 16 H 0.002521 0.001796 -0.031342 -0.006348 0.000003 -0.000049 17 C -0.034424 0.159117 -0.011957 -0.032990 0.001182 -0.014278 18 H -0.006341 -0.031315 0.001795 0.002520 0.000552 -0.001370 19 O 0.001071 -0.021065 -0.000632 0.000993 -0.000032 0.001399 20 O 0.000993 -0.000631 -0.021082 0.001073 0.000002 -0.000023 21 C -0.000148 0.000315 0.000314 -0.000148 0.000000 -0.000094 22 H -0.000070 0.000909 0.000909 -0.000070 0.000000 0.000011 23 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000001 7 8 9 10 11 12 1 C 0.007152 -0.050671 -0.030719 0.002114 0.000943 -0.021561 2 C 0.000206 0.006254 -0.035373 0.002048 0.001753 0.375294 3 C 0.363142 -0.053714 0.375291 -0.038347 -0.034008 -0.035364 4 C -0.041429 0.368704 -0.021558 -0.006115 0.003919 -0.030723 5 H -0.000136 -0.007451 -0.000188 0.000006 0.000016 0.005456 6 H -0.000004 -0.000136 0.005445 -0.000125 -0.000175 -0.050003 7 H 0.610281 -0.007465 -0.049998 -0.000810 -0.000703 0.005444 8 H -0.007465 0.622237 0.005456 -0.000043 -0.000192 -0.000187 9 C -0.049998 0.005456 5.061495 0.372523 0.352027 0.339176 10 H -0.000810 -0.000043 0.372523 0.604329 -0.040776 -0.032923 11 H -0.000703 -0.000192 0.352027 -0.040776 0.608719 -0.030480 12 C 0.005444 -0.000187 0.339176 -0.032923 -0.030480 5.061523 13 H -0.000125 0.000006 -0.032922 -0.013178 0.004662 0.372525 14 H -0.000175 0.000016 -0.030481 0.004663 -0.014024 0.352017 15 C -0.014283 0.001182 -0.009662 0.002675 -0.012447 -0.018637 16 H -0.001371 0.000553 0.001369 -0.000098 0.000686 0.000292 17 C 0.001870 -0.000002 -0.018635 0.000377 0.001400 -0.009647 18 H -0.000049 0.000003 0.000292 0.000006 -0.000069 0.001366 19 O -0.000023 0.000002 0.001087 -0.000035 -0.000046 -0.007169 20 O 0.001401 -0.000032 -0.007161 0.000097 0.016348 0.001087 21 C -0.000094 0.000000 -0.000421 -0.000022 -0.000779 -0.000421 22 H 0.000011 0.000000 0.000554 0.000047 -0.001632 0.000555 23 H 0.000001 0.000000 0.000098 -0.000002 0.000316 0.000098 13 14 15 16 17 18 1 C -0.006111 0.003918 -0.033004 0.002521 -0.034424 -0.006341 2 C -0.038348 -0.034008 -0.011945 0.001796 0.159117 -0.031315 3 C 0.002049 0.001752 0.159169 -0.031342 -0.011957 0.001795 4 C 0.002113 0.000943 -0.034467 -0.006348 -0.032990 0.002520 5 H -0.000043 -0.000192 -0.000002 0.000003 0.001182 0.000552 6 H -0.000811 -0.000702 0.001869 -0.000049 -0.014278 -0.001370 7 H -0.000125 -0.000175 -0.014283 -0.001371 0.001870 -0.000049 8 H 0.000006 0.000016 0.001182 0.000553 -0.000002 0.000003 9 C -0.032922 -0.030481 -0.009662 0.001369 -0.018635 0.000292 10 H -0.013178 0.004663 0.002675 -0.000098 0.000377 0.000006 11 H 0.004662 -0.014024 -0.012447 0.000686 0.001400 -0.000069 12 C 0.372525 0.352017 -0.018637 0.000292 -0.009647 0.001366 13 H 0.604323 -0.040775 0.000377 0.000006 0.002674 -0.000098 14 H -0.040775 0.608714 0.001400 -0.000069 -0.012457 0.000687 15 C 0.000377 0.001400 4.956490 0.382444 0.452958 -0.039910 16 H 0.000006 -0.000069 0.382444 0.551280 -0.039906 -0.001043 17 C 0.002674 -0.012457 0.452958 -0.039906 4.956456 0.382447 18 H -0.000098 0.000687 -0.039910 -0.001043 0.382447 0.551229 19 O 0.000097 0.016359 -0.032244 0.002415 0.209180 -0.037951 20 O -0.000035 -0.000047 0.209164 -0.037957 -0.032247 0.002415 21 C -0.000022 -0.000779 -0.052128 0.005572 -0.052122 0.005571 22 H 0.000047 -0.001635 0.005198 -0.000368 0.005197 -0.000368 23 H -0.000002 0.000316 0.003054 0.000111 0.003054 0.000111 19 20 21 22 23 1 C 0.001071 0.000993 -0.000148 -0.000070 0.000013 2 C -0.021065 -0.000631 0.000315 0.000909 -0.000132 3 C -0.000632 -0.021082 0.000314 0.000909 -0.000132 4 C 0.000993 0.001073 -0.000148 -0.000070 0.000013 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.001399 -0.000023 -0.000094 0.000011 0.000001 7 H -0.000023 0.001401 -0.000094 0.000011 0.000001 8 H 0.000002 -0.000032 0.000000 0.000000 0.000000 9 C 0.001087 -0.007161 -0.000421 0.000554 0.000098 10 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 11 H -0.000046 0.016348 -0.000779 -0.001632 0.000316 12 C -0.007169 0.001087 -0.000421 0.000555 0.000098 13 H 0.000097 -0.000035 -0.000022 0.000047 -0.000002 14 H 0.016359 -0.000047 -0.000779 -0.001635 0.000316 15 C -0.032244 0.209164 -0.052128 0.005198 0.003054 16 H 0.002415 -0.037957 0.005572 -0.000368 0.000111 17 C 0.209180 -0.032247 -0.052122 0.005197 0.003054 18 H -0.037951 0.002415 0.005571 -0.000368 0.000111 19 O 8.238452 -0.040236 0.246433 -0.047741 -0.037518 20 O -0.040236 8.238511 0.246440 -0.047750 -0.037516 21 C 0.246433 0.246440 4.680553 0.357221 0.364835 22 H -0.047741 -0.047750 0.357221 0.641533 -0.062045 23 H -0.037518 -0.037516 0.364835 -0.062045 0.610340 Mulliken charges: 1 1 C -0.107662 2 C -0.157072 3 C -0.157057 4 C -0.107658 5 H 0.115479 6 H 0.127152 7 H 0.127157 8 H 0.115481 9 C -0.277694 10 H 0.143588 11 H 0.144544 12 C -0.277717 13 H 0.143590 14 H 0.144558 15 C 0.082748 16 H 0.169504 17 C 0.082755 18 H 0.169519 19 O -0.492796 20 O -0.492815 21 C 0.199922 22 H 0.149487 23 H 0.154990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C -0.029920 3 C -0.029900 4 C 0.007823 9 C 0.010437 12 C 0.010431 15 C 0.252252 17 C 0.252274 19 O -0.492796 20 O -0.492815 21 C 0.504399 APT charges: 1 1 C -0.484299 2 C -0.592981 3 C -0.592934 4 C -0.484324 5 H 0.584572 6 H 0.460210 7 H 0.460229 8 H 0.584570 9 C -0.861250 10 H 0.546140 11 H 0.334956 12 C -0.861199 13 H 0.546155 14 H 0.334906 15 C -0.365308 16 H 0.517982 17 C -0.365171 18 H 0.518001 19 O -0.345465 20 O -0.345484 21 C -0.539837 22 H 0.319871 23 H 0.630661 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100273 2 C -0.132771 3 C -0.132706 4 C 0.100246 9 C 0.019846 12 C 0.019861 15 C 0.152674 17 C 0.152831 19 O -0.345465 20 O -0.345484 21 C 0.410695 Electronic spatial extent (au): = 1390.8592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3100 Y= 0.0001 Z= -0.2096 Tot= 0.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8586 YY= -66.1587 ZZ= -61.7283 XY= 0.0000 XZ= -2.6015 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5768 ZZ= 2.8536 XY= 0.0000 XZ= -2.6015 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8772 YYY= 0.0006 ZZZ= -2.9518 XYY= 5.2691 XXY= -0.0016 XXZ= 1.4971 XZZ= -3.9426 YZZ= 0.0006 YYZ= -5.0906 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5999 YYYY= -454.7209 ZZZZ= -407.1533 XXXY= 0.0038 XXXZ= -19.5335 YYYX= -0.0021 YYYZ= -0.0024 ZZZX= 0.3743 ZZZY= -0.0010 XXYY= -253.5522 XXZZ= -216.4365 YYZZ= -137.9515 XXYZ= -0.0010 YYXZ= -3.5035 ZZXY= 0.0000 N-N= 6.604890775849D+02 E-N=-2.486031936075D+03 KE= 4.958093532877D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.531 -0.010 175.145 -1.190 0.000 128.424 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018755803 -0.018675421 0.000420974 2 6 -0.019816993 -0.001083526 -0.007022882 3 6 -0.019808393 0.001107792 -0.007029489 4 6 0.018765092 0.018672909 0.000428065 5 1 -0.000352310 0.000821761 -0.002242442 6 1 0.004472765 0.000257852 0.000204173 7 1 0.004466643 -0.000256541 0.000202466 8 1 -0.000352829 -0.000821171 -0.002242907 9 6 -0.000887742 -0.008977175 0.012542090 10 1 -0.004647714 0.001710205 -0.004547126 11 1 0.008478966 0.000242455 -0.003088307 12 6 -0.000894660 0.008973622 0.012535528 13 1 -0.004648108 -0.001712441 -0.004544640 14 1 0.008484807 -0.000238852 -0.003086499 15 6 -0.001357087 -0.021241656 0.022351202 16 1 -0.003588791 0.005365624 -0.009566443 17 6 -0.001323916 0.021214371 0.022384385 18 1 -0.003599049 -0.005362841 -0.009556746 19 8 -0.007520266 -0.017444759 -0.001538435 20 8 -0.007546653 0.017453133 -0.001518863 21 6 0.021046805 -0.000011856 -0.021553566 22 1 -0.007455932 0.000009430 -0.001846156 23 1 -0.000670438 -0.000002917 0.008315617 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384385 RMS 0.010076036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015319890 RMS 0.003644401 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16232 Eigenvalues --- 0.16925 0.18885 0.23093 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28272 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36145 0.38802 0.38926 Eigenvalues --- 0.40716 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D82 1 -0.55214 -0.55199 0.18643 -0.18641 0.13882 D86 R20 D73 D75 D32 1 -0.13881 0.13840 0.11768 -0.11768 -0.11478 RFO step: Lambda0=4.434432198D-03 Lambda=-1.42187514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190733 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052605 RMS(Int)= 0.00021431 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R2 2.65756 -0.01365 0.00000 -0.00166 -0.00218 2.65538 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R5 2.84863 0.00304 0.00000 0.00834 0.00846 2.85710 R6 4.05278 0.00078 0.00000 0.17509 0.17525 4.22804 R7 2.62800 0.01532 0.00000 -0.00359 -0.00384 2.62416 R8 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R9 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R10 4.05220 0.00079 0.00000 0.17513 0.17530 4.22750 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R13 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R14 2.91204 0.00338 0.00000 0.02075 0.02067 2.93271 R15 4.29147 0.00202 0.00000 0.05763 0.05769 4.34917 R16 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 4.29157 0.00202 0.00000 0.05762 0.05769 4.34925 R19 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R20 2.64727 0.00405 0.00000 -0.01758 -0.01703 2.63023 R21 2.66901 -0.00856 0.00000 -0.02609 -0.02629 2.64272 R22 2.02849 0.00228 0.00000 0.00377 0.00377 2.03226 R23 2.66902 -0.00858 0.00000 -0.02613 -0.02633 2.64269 R24 2.74456 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R25 2.74460 -0.01322 0.00000 -0.03749 -0.03754 2.70705 R26 2.07411 -0.00233 0.00000 -0.00115 -0.00142 2.07269 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A2 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A3 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A4 2.10638 -0.00135 0.00000 -0.01239 -0.01280 2.09358 A5 2.09767 -0.00051 0.00000 0.00064 0.00114 2.09880 A6 1.66907 0.00668 0.00000 0.03126 0.03103 1.70010 A7 2.00367 0.00024 0.00000 0.01007 0.01001 2.01369 A8 1.71084 0.00005 0.00000 0.00506 0.00556 1.71640 A9 1.69705 -0.00309 0.00000 -0.03398 -0.03404 1.66301 A10 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A11 2.09759 -0.00051 0.00000 0.00064 0.00114 2.09873 A12 1.66903 0.00668 0.00000 0.03130 0.03107 1.70010 A13 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A14 1.71096 0.00004 0.00000 0.00498 0.00549 1.71644 A15 1.69718 -0.00308 0.00000 -0.03396 -0.03403 1.66315 A16 2.05849 -0.00022 0.00000 0.00588 0.00564 2.06413 A17 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A18 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A19 1.88376 0.00038 0.00000 -0.00510 -0.00514 1.87862 A20 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A21 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A22 1.84593 -0.00035 0.00000 -0.00169 -0.00182 1.84411 A23 1.91227 0.00039 0.00000 -0.00331 -0.00302 1.90925 A24 1.93018 0.00093 0.00000 0.00723 0.00705 1.93722 A25 2.14650 -0.00067 0.00000 0.00472 0.00486 2.15137 A26 1.96885 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A27 1.88375 0.00038 0.00000 -0.00508 -0.00512 1.87863 A28 1.91820 -0.00015 0.00000 0.00338 0.00376 1.92196 A29 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A30 1.93016 0.00093 0.00000 0.00725 0.00707 1.93722 A31 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A32 2.14654 -0.00067 0.00000 0.00472 0.00485 2.15139 A33 1.53298 0.00304 0.00000 0.00498 0.00432 1.53730 A34 1.88111 -0.00064 0.00000 -0.00875 -0.00870 1.87241 A35 1.79128 0.00538 0.00000 0.01993 0.01978 1.81105 A36 2.30111 -0.00511 0.00000 -0.03760 -0.03739 2.26372 A37 1.94085 0.00391 0.00000 0.03392 0.03383 1.97467 A38 1.90597 -0.00242 0.00000 -0.00155 -0.00170 1.90427 A39 1.88067 -0.00062 0.00000 -0.00861 -0.00856 1.87211 A40 1.53285 0.00302 0.00000 0.00496 0.00430 1.53715 A41 1.79133 0.00537 0.00000 0.01993 0.01977 1.81111 A42 2.30122 -0.00510 0.00000 -0.03761 -0.03740 2.26381 A43 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A44 1.94104 0.00390 0.00000 0.03385 0.03375 1.97480 A45 1.87452 0.00012 0.00000 -0.00453 -0.00453 1.87000 A46 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.87000 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87258 A48 1.89793 -0.00031 0.00000 0.00779 0.00755 1.90548 A49 1.88853 0.00115 0.00000 0.01769 0.01733 1.90586 A50 1.89781 -0.00030 0.00000 0.00787 0.00763 1.90544 A51 1.88857 0.00114 0.00000 0.01767 0.01731 1.90588 A52 2.02284 -0.00537 0.00000 -0.05676 -0.05656 1.96628 A53 1.07259 -0.00008 0.00000 -0.00573 -0.00591 1.06668 A54 1.81242 -0.00011 0.00000 -0.00105 -0.00107 1.81135 A55 1.81217 -0.00010 0.00000 -0.00098 -0.00100 1.81117 D1 -2.95422 -0.00061 0.00000 -0.01161 -0.01131 -2.96553 D2 0.61601 0.00369 0.00000 -0.00948 -0.00930 0.60671 D3 -1.15996 0.00334 0.00000 0.01119 0.01150 -1.14846 D4 0.01394 -0.00297 0.00000 -0.04317 -0.04304 -0.02910 D5 -2.69902 0.00133 0.00000 -0.04104 -0.04102 -2.74004 D6 1.80820 0.00098 0.00000 -0.02037 -0.02023 1.78797 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D8 2.96998 -0.00233 0.00000 -0.03190 -0.03217 2.93782 D9 -2.96995 0.00234 0.00000 0.03190 0.03217 -2.93779 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -0.58671 -0.00322 0.00000 0.01123 0.01105 -0.57567 D12 1.52849 -0.00320 0.00000 0.00299 0.00295 1.53143 D13 -2.74949 -0.00349 0.00000 -0.00006 -0.00007 -2.74956 D14 2.95958 0.00120 0.00000 0.01837 0.01822 2.97780 D15 -1.20840 0.00123 0.00000 0.01012 0.01012 -1.19828 D16 0.79681 0.00094 0.00000 0.00708 0.00710 0.80391 D17 1.17347 0.00264 0.00000 0.02737 0.02694 1.20041 D18 -2.99451 0.00267 0.00000 0.01912 0.01884 -2.97567 D19 -0.98930 0.00238 0.00000 0.01608 0.01582 -0.97348 D20 1.01679 -0.00248 0.00000 -0.01741 -0.01716 0.99963 D21 -1.31397 0.00196 0.00000 0.02336 0.02342 -1.29055 D22 3.02738 -0.00298 0.00000 -0.01341 -0.01347 3.01391 D23 -3.13489 -0.00234 0.00000 -0.02200 -0.02169 3.12660 D24 0.81753 0.00210 0.00000 0.01877 0.01889 0.83643 D25 -1.12430 -0.00283 0.00000 -0.01800 -0.01800 -1.14230 D26 -1.10301 -0.00276 0.00000 -0.01803 -0.01764 -1.12065 D27 2.84941 0.00168 0.00000 0.02274 0.02294 2.87236 D28 0.90758 -0.00326 0.00000 -0.01404 -0.01395 0.89363 D29 2.95433 0.00061 0.00000 0.01159 0.01130 2.96562 D30 -0.01383 0.00297 0.00000 0.04316 0.04304 0.02921 D31 -0.61612 -0.00369 0.00000 0.00947 0.00929 -0.60683 D32 2.69891 -0.00134 0.00000 0.04105 0.04103 2.73994 D33 1.15995 -0.00333 0.00000 -0.01115 -0.01146 1.14850 D34 -1.80820 -0.00097 0.00000 0.02042 0.02028 -1.78792 D35 -1.52817 0.00320 0.00000 -0.00299 -0.00295 -1.53112 D36 2.74983 0.00349 0.00000 0.00004 0.00005 2.74988 D37 0.58703 0.00322 0.00000 -0.01124 -0.01106 0.57597 D38 1.20851 -0.00122 0.00000 -0.01011 -0.01011 1.19840 D39 -0.79668 -0.00094 0.00000 -0.00708 -0.00711 -0.80379 D40 -2.95949 -0.00120 0.00000 -0.01836 -0.01821 -2.97770 D41 2.99482 -0.00267 0.00000 -0.01919 -0.01891 2.97591 D42 0.98963 -0.00238 0.00000 -0.01616 -0.01590 0.97373 D43 -1.17318 -0.00265 0.00000 -0.02744 -0.02701 -1.20019 D44 1.31386 -0.00196 0.00000 -0.02338 -0.02345 1.29041 D45 -1.01694 0.00248 0.00000 0.01741 0.01716 -0.99979 D46 -3.02766 0.00299 0.00000 0.01347 0.01352 -3.01414 D47 -0.81763 -0.00211 0.00000 -0.01881 -0.01893 -0.83656 D48 3.13475 0.00233 0.00000 0.02198 0.02167 -3.12676 D49 1.12403 0.00284 0.00000 0.01804 0.01804 1.14207 D50 -2.84958 -0.00168 0.00000 -0.02274 -0.02295 -2.87253 D51 1.10280 0.00276 0.00000 0.01805 0.01765 1.12045 D52 -0.90792 0.00326 0.00000 0.01411 0.01402 -0.89390 D53 -1.72165 0.00041 0.00000 -0.02539 -0.02541 -1.74706 D54 2.53241 0.00023 0.00000 -0.02016 -0.02025 2.51216 D55 0.46350 -0.00052 0.00000 -0.01904 -0.01930 0.44421 D56 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D57 -2.09910 0.00000 0.00000 0.00937 0.00942 -2.08968 D58 2.15597 -0.00034 0.00000 0.00920 0.00935 2.16532 D59 2.09871 -0.00001 0.00000 -0.00937 -0.00942 2.08930 D60 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D61 -2.02830 -0.00035 0.00000 -0.00018 -0.00008 -2.02838 D62 -2.15638 0.00034 0.00000 -0.00919 -0.00934 -2.16572 D63 2.02790 0.00034 0.00000 0.00017 0.00007 2.02796 D64 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D65 -0.50839 0.00079 0.00000 0.02370 0.02383 -0.48456 D66 1.20913 0.00071 0.00000 0.02213 0.02223 1.23136 D67 1.72198 -0.00041 0.00000 0.02538 0.02541 1.74738 D68 -0.46315 0.00052 0.00000 0.01904 0.01930 -0.44385 D69 -2.53208 -0.00023 0.00000 0.02017 0.02026 -2.51182 D70 0.50824 -0.00079 0.00000 -0.02370 -0.02384 0.48441 D71 -1.20969 -0.00070 0.00000 -0.02204 -0.02214 -1.23183 D72 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D73 1.80636 0.00098 0.00000 -0.02188 -0.02157 1.78479 D74 -1.93337 -0.00478 0.00000 -0.01815 -0.01790 -1.95126 D75 -1.80675 -0.00098 0.00000 0.02201 0.02169 -1.78506 D76 -0.00048 0.00001 0.00000 0.00013 0.00013 -0.00035 D77 2.54298 -0.00576 0.00000 0.00387 0.00380 2.54678 D78 1.93369 0.00478 0.00000 0.01806 0.01781 1.95150 D79 -2.54323 0.00576 0.00000 -0.00381 -0.00375 -2.54698 D80 0.00023 0.00000 0.00000 -0.00007 -0.00007 0.00016 D81 1.95612 0.00008 0.00000 -0.01350 -0.01347 1.94265 D82 -2.71086 0.00651 0.00000 0.00813 0.00838 -2.70249 D83 -0.03651 -0.00082 0.00000 -0.01258 -0.01249 -0.04900 D84 -1.95603 -0.00009 0.00000 0.01346 0.01343 -1.94260 D85 0.03614 0.00083 0.00000 0.01270 0.01261 0.04875 D86 2.71103 -0.00650 0.00000 -0.00813 -0.00839 2.70265 D87 -0.05740 -0.00152 0.00000 -0.02048 -0.02052 -0.07791 D88 1.98657 0.00038 0.00000 -0.00154 -0.00163 1.98494 D89 -2.08585 -0.00574 0.00000 -0.05533 -0.05564 -2.14150 D90 0.05753 0.00152 0.00000 0.02043 0.02047 0.07801 D91 -1.98652 -0.00038 0.00000 0.00155 0.00164 -1.98487 D92 2.08596 0.00575 0.00000 0.05529 0.05561 2.14158 D93 -1.56453 -0.00245 0.00000 -0.00748 -0.00743 -1.57196 D94 -0.45622 -0.00257 0.00000 -0.01376 -0.01390 -0.47012 D95 0.45633 0.00258 0.00000 0.01371 0.01386 0.47019 D96 1.56464 0.00246 0.00000 0.00744 0.00739 1.57203 D97 2.58747 0.00006 0.00000 0.00314 0.00324 2.59070 D98 -2.58740 -0.00006 0.00000 -0.00313 -0.00323 -2.59064 Item Value Threshold Converged? Maximum Force 0.015320 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121730 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.917025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072570 0.702533 -0.677880 2 6 0 1.135261 1.360225 0.107740 3 6 0 1.135078 -1.360197 0.107748 4 6 0 2.072495 -0.702636 -0.677873 5 1 0 2.656826 1.246330 -1.416147 6 1 0 0.999299 2.436038 0.006079 7 1 0 0.999049 -2.436010 0.006163 8 1 0 2.656698 -1.246511 -1.416126 9 6 0 0.709996 -0.775903 1.435832 10 1 0 1.412993 -1.141893 2.202108 11 1 0 -0.275646 -1.170067 1.724604 12 6 0 0.709961 0.776021 1.435782 13 1 0 1.412784 1.142101 2.202175 14 1 0 -0.275764 1.170157 1.724316 15 6 0 -0.689407 -0.695890 -1.003354 16 1 0 -0.419120 -1.382858 -1.785380 17 6 0 -0.689566 0.695970 -1.003405 18 1 0 -0.419186 1.383019 -1.785325 19 8 0 -1.746888 1.153659 -0.210776 20 8 0 -1.746769 -1.153733 -0.210839 21 6 0 -2.384069 -0.000088 0.350443 22 1 0 -2.236648 -0.000135 1.437311 23 1 0 -3.445353 -0.000123 0.067360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388634 0.000000 3 C 2.398115 2.720422 0.000000 4 C 1.405169 2.398122 1.388646 0.000000 5 H 1.087249 2.156470 3.381118 2.164477 0.000000 6 H 2.150524 1.089126 3.800023 3.386860 2.487073 7 H 3.386858 3.800035 1.089126 2.150529 4.281450 8 H 2.164482 3.381125 2.156488 1.087248 2.492841 9 C 2.917217 2.551024 1.511920 2.515854 4.001670 10 H 3.482998 3.274768 2.123967 2.987002 4.510266 11 H 3.846125 3.317723 2.154186 3.391777 4.929776 12 C 2.515884 1.511910 2.551044 2.917270 3.484964 13 H 2.987182 2.123972 3.274941 3.483239 3.827631 14 H 3.391739 2.154167 3.317599 3.846061 4.297487 15 C 3.112882 2.965054 2.237096 2.781023 3.891002 16 H 3.432773 3.677568 2.449486 2.810235 4.063300 17 C 2.781259 2.237380 2.965098 3.113045 3.416371 18 H 2.810399 2.449595 3.677594 3.432912 3.101101 19 O 3.874268 2.907043 3.837533 4.272200 4.566640 20 O 4.272142 3.837652 2.906745 3.874066 5.157976 21 C 4.627391 3.780878 3.780634 4.627307 5.484981 22 H 4.851509 3.871448 3.871182 4.851415 5.800172 23 H 5.612181 4.778514 4.778261 5.612089 6.402424 6 7 8 9 10 6 H 0.000000 7 H 4.872048 0.000000 8 H 4.281449 2.487089 0.000000 9 C 3.527670 2.209855 3.484936 0.000000 10 H 4.218445 2.582298 3.827448 1.102421 0.000000 11 H 4.193186 2.486061 4.297518 1.100111 1.755080 12 C 2.209847 3.527680 4.001724 1.551924 2.181720 13 H 2.582262 4.218593 4.510531 2.181727 2.283995 14 H 2.486076 4.193047 4.929705 2.200477 2.902717 15 C 3.698602 2.626409 3.416135 2.813247 3.859273 16 H 4.450304 2.515941 3.100902 3.466916 4.394857 17 C 2.626626 3.698640 3.891150 3.174123 4.251330 18 H 2.515964 4.450371 4.063471 4.038793 5.062774 19 O 3.038595 4.524705 5.158027 3.531403 4.590906 20 O 4.524865 3.038230 4.566381 2.981606 3.975745 21 C 4.183356 4.183029 5.484857 3.369450 4.376078 22 H 4.295896 4.295510 5.800034 3.047053 3.899796 23 H 5.068882 5.068530 6.402283 4.443138 5.428104 11 12 13 14 15 11 H 0.000000 12 C 2.200476 0.000000 13 H 2.902583 1.102421 0.000000 14 H 2.340224 1.100114 1.755087 0.000000 15 C 2.799606 3.173978 4.251215 3.330678 0.000000 16 H 3.519355 4.038746 5.062794 4.342396 1.075428 17 C 3.330984 2.813311 3.859359 2.799383 1.391859 18 H 4.342632 3.466835 4.394804 3.519013 2.237490 19 O 3.363027 2.981589 3.975675 2.430855 2.273164 20 O 2.431134 3.531407 4.590889 3.362907 1.398468 21 C 2.775359 3.369470 4.376025 2.775238 2.277890 22 H 2.301480 3.047118 3.899753 2.301526 2.972352 23 H 3.763279 4.443154 5.428039 3.763157 3.037393 16 17 18 19 20 16 H 0.000000 17 C 2.237442 0.000000 18 H 2.765877 1.075426 0.000000 19 O 3.267455 1.398453 2.072342 0.000000 20 O 2.072276 2.273156 3.267505 2.307392 0.000000 21 C 3.214781 2.277881 3.214849 1.432515 1.432511 22 H 3.949819 2.972393 3.949895 2.070579 2.070548 23 H 3.808239 3.037342 3.808308 2.072042 2.072052 21 22 23 21 C 0.000000 22 H 1.096821 0.000000 23 H 1.098390 1.826947 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 2.068077 0.702456 -0.708322 2 6 0 1.142192 1.360214 0.090675 3 6 0 1.141960 -1.360208 0.090852 4 6 0 2.067977 -0.702712 -0.708229 5 1 0 2.641650 1.246198 -1.454960 6 1 0 1.004799 2.436024 -0.009082 7 1 0 1.004463 -2.436024 -0.008699 8 1 0 2.641477 -1.246643 -1.454785 9 6 0 0.736060 -0.775826 1.424884 10 1 0 1.450013 -1.141783 2.180978 11 1 0 -0.245328 -1.169953 1.727846 12 6 0 0.736052 0.776098 1.424741 13 1 0 1.449846 1.142212 2.180910 14 1 0 -0.245409 1.170271 1.727417 15 6 0 -0.698326 -0.695934 -0.993899 16 1 0 -0.439343 -1.382954 -1.779695 17 6 0 -0.698461 0.695926 -0.994033 18 1 0 -0.439358 1.382923 -1.779807 19 8 0 -1.744249 1.153683 -0.186286 20 8 0 -1.744173 -1.153709 -0.186211 21 6 0 -2.373302 -0.000017 0.384122 22 1 0 -2.210244 -0.000002 1.468754 23 1 0 -3.438553 -0.000050 0.116352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063204 1.0592105 0.9899641 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 656.2991788462 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000031 -0.006236 0.000008 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486815005 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.008256280 -0.006046862 0.001191938 2 6 -0.008650161 -0.000581383 -0.003668226 3 6 -0.008645803 0.000593102 -0.003670687 4 6 0.008260465 0.006045634 0.001195645 5 1 -0.000581399 0.000240252 -0.001145731 6 1 0.002391225 0.000226628 0.000483462 7 1 0.002388291 -0.000226086 0.000482304 8 1 -0.000581866 -0.000239851 -0.001146288 9 6 0.000207445 -0.002874773 0.004858108 10 1 -0.001506836 0.000581536 -0.001408711 11 1 0.003322856 -0.000539049 -0.001798987 12 6 0.000205677 0.002873174 0.004854705 13 1 -0.001507076 -0.000582660 -0.001407684 14 1 0.003325345 0.000540122 -0.001797134 15 6 0.000807994 -0.009564029 0.009110658 16 1 -0.001632065 0.002791578 -0.004254620 17 6 0.000829702 0.009548847 0.009128379 18 1 -0.001638464 -0.002789647 -0.004252002 19 8 -0.004056895 -0.005743905 -0.001402800 20 8 -0.004064671 0.005748797 -0.001395271 21 6 0.007250900 -0.000004942 -0.007835237 22 1 -0.003957804 0.000004369 0.000137515 23 1 -0.000423141 -0.000000850 0.003740664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564029 RMS 0.004102425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754472 RMS 0.001408755 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18898 0.23089 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 -0.55585 -0.55571 0.18265 -0.18262 -0.14311 D82 R20 D73 D75 D32 1 0.14311 0.13456 0.11441 -0.11440 -0.11014 RFO step: Lambda0=7.673229754D-04 Lambda=-3.68819532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752089 RMS(Int)= 0.00035342 Iteration 2 RMS(Cart)= 0.00034722 RMS(Int)= 0.00016658 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R2 2.65538 -0.00454 0.00000 0.00383 0.00356 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R5 2.85710 0.00125 0.00000 0.00509 0.00514 2.86223 R6 4.22804 0.00083 0.00000 0.12822 0.12835 4.35639 R7 2.62416 0.00575 0.00000 -0.00476 -0.00489 2.61927 R8 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R9 2.85711 0.00125 0.00000 0.00508 0.00512 2.86224 R10 4.22750 0.00083 0.00000 0.12848 0.12862 4.35612 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R14 2.93271 0.00133 0.00000 0.01204 0.01196 2.94468 R15 4.34917 0.00153 0.00000 0.07392 0.07392 4.42309 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 4.34925 0.00153 0.00000 0.07387 0.07387 4.42312 R19 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R20 2.63023 0.00241 0.00000 -0.00819 -0.00777 2.62247 R21 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R22 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R24 2.70706 -0.00401 0.00000 -0.01495 -0.01507 2.69199 R25 2.70705 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00056 0.00000 0.00031 0.00031 2.07597 A1 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06749 A2 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A3 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A4 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A5 2.09880 -0.00030 0.00000 0.00093 0.00117 2.09997 A6 1.70010 0.00291 0.00000 0.02259 0.02246 1.72256 A7 2.01369 0.00020 0.00000 0.00482 0.00493 2.01861 A8 1.71640 0.00019 0.00000 0.01639 0.01661 1.73301 A9 1.66301 -0.00130 0.00000 -0.02532 -0.02529 1.63772 A10 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A11 2.09873 -0.00030 0.00000 0.00096 0.00120 2.09993 A12 1.70010 0.00292 0.00000 0.02259 0.02247 1.72257 A13 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A14 1.71644 0.00018 0.00000 0.01632 0.01654 1.73299 A15 1.66315 -0.00130 0.00000 -0.02536 -0.02532 1.63783 A16 2.06413 -0.00015 0.00000 0.00346 0.00334 2.06747 A17 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A19 1.87862 0.00009 0.00000 -0.00034 -0.00037 1.87824 A20 1.92198 -0.00001 0.00000 -0.00740 -0.00716 1.91482 A21 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A22 1.84411 -0.00013 0.00000 -0.00038 -0.00045 1.84367 A23 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A24 1.93722 0.00030 0.00000 0.01024 0.01010 1.94733 A25 2.15137 0.00000 0.00000 0.00513 0.00495 2.15632 A26 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A27 1.87863 0.00009 0.00000 -0.00032 -0.00036 1.87828 A28 1.92196 -0.00001 0.00000 -0.00742 -0.00717 1.91480 A29 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A30 1.93722 0.00030 0.00000 0.01025 0.01011 1.94734 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A32 2.15139 0.00000 0.00000 0.00513 0.00495 2.15635 A33 1.53730 0.00144 0.00000 0.00827 0.00778 1.54507 A34 1.87241 -0.00034 0.00000 -0.00663 -0.00661 1.86580 A35 1.81105 0.00234 0.00000 0.03135 0.03127 1.84232 A36 2.26372 -0.00235 0.00000 -0.03649 -0.03631 2.22741 A37 1.97467 0.00161 0.00000 0.02152 0.02104 1.99572 A38 1.90427 -0.00096 0.00000 -0.00062 -0.00085 1.90341 A39 1.87211 -0.00033 0.00000 -0.00643 -0.00641 1.86571 A40 1.53715 0.00144 0.00000 0.00837 0.00788 1.54503 A41 1.81111 0.00233 0.00000 0.03135 0.03128 1.84238 A42 2.26381 -0.00235 0.00000 -0.03656 -0.03638 2.22744 A43 1.90429 -0.00096 0.00000 -0.00064 -0.00088 1.90341 A44 1.97480 0.00161 0.00000 0.02143 0.02094 1.99574 A45 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A46 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86683 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A49 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A50 1.90544 -0.00010 0.00000 0.01092 0.01097 1.91640 A51 1.90588 0.00047 0.00000 0.01018 0.01010 1.91598 A52 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A53 1.06668 -0.00019 0.00000 -0.00785 -0.00793 1.05875 A54 1.81135 -0.00015 0.00000 -0.00283 -0.00283 1.80853 A55 1.81117 -0.00015 0.00000 -0.00276 -0.00275 1.80842 D1 -2.96553 -0.00042 0.00000 -0.02220 -0.02192 -2.98745 D2 0.60671 0.00163 0.00000 -0.00762 -0.00750 0.59921 D3 -1.14846 0.00144 0.00000 0.00815 0.00827 -1.14020 D4 -0.02910 -0.00160 0.00000 -0.05920 -0.05901 -0.08812 D5 -2.74004 0.00045 0.00000 -0.04461 -0.04460 -2.78464 D6 1.78797 0.00026 0.00000 -0.02884 -0.02883 1.75914 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.93782 -0.00118 0.00000 -0.03714 -0.03730 2.90052 D9 -2.93779 0.00118 0.00000 0.03710 0.03726 -2.90052 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -0.57567 -0.00147 0.00000 0.00834 0.00822 -0.56744 D12 1.53143 -0.00147 0.00000 0.00515 0.00510 1.53653 D13 -2.74956 -0.00157 0.00000 0.00066 0.00067 -2.74888 D14 2.97780 0.00069 0.00000 0.02615 0.02614 3.00394 D15 -1.19828 0.00070 0.00000 0.02296 0.02302 -1.17526 D16 0.80391 0.00059 0.00000 0.01847 0.01859 0.82250 D17 1.20041 0.00110 0.00000 0.01957 0.01935 1.21976 D18 -2.97567 0.00110 0.00000 0.01637 0.01623 -2.95945 D19 -0.97348 0.00100 0.00000 0.01188 0.01180 -0.96168 D20 0.99963 -0.00104 0.00000 -0.01173 -0.01159 0.98804 D21 -1.29055 0.00100 0.00000 0.02570 0.02574 -1.26481 D22 3.01391 -0.00118 0.00000 -0.00071 -0.00079 3.01312 D23 3.12660 -0.00097 0.00000 -0.01416 -0.01383 3.11278 D24 0.83643 0.00107 0.00000 0.02327 0.02350 0.85993 D25 -1.14230 -0.00111 0.00000 -0.00314 -0.00303 -1.14533 D26 -1.12065 -0.00101 0.00000 -0.01164 -0.01140 -1.13205 D27 2.87236 0.00103 0.00000 0.02579 0.02593 2.89829 D28 0.89363 -0.00115 0.00000 -0.00062 -0.00060 0.89303 D29 2.96562 0.00042 0.00000 0.02215 0.02187 2.98749 D30 0.02921 0.00160 0.00000 0.05915 0.05896 0.08817 D31 -0.60683 -0.00163 0.00000 0.00767 0.00755 -0.59928 D32 2.73994 -0.00045 0.00000 0.04467 0.04465 2.78458 D33 1.14850 -0.00144 0.00000 -0.00813 -0.00824 1.14025 D34 -1.78792 -0.00025 0.00000 0.02886 0.02885 -1.75907 D35 -1.53112 0.00147 0.00000 -0.00524 -0.00519 -1.53631 D36 2.74988 0.00157 0.00000 -0.00076 -0.00078 2.74911 D37 0.57597 0.00147 0.00000 -0.00844 -0.00832 0.56765 D38 1.19840 -0.00070 0.00000 -0.02295 -0.02301 1.17539 D39 -0.80379 -0.00059 0.00000 -0.01847 -0.01859 -0.82238 D40 -2.97770 -0.00069 0.00000 -0.02615 -0.02614 -3.00384 D41 2.97591 -0.00111 0.00000 -0.01646 -0.01631 2.95960 D42 0.97373 -0.00100 0.00000 -0.01198 -0.01190 0.96183 D43 -1.20019 -0.00110 0.00000 -0.01966 -0.01944 -1.21963 D44 1.29041 -0.00100 0.00000 -0.02568 -0.02573 1.26469 D45 -0.99979 0.00104 0.00000 0.01177 0.01162 -0.98816 D46 -3.01414 0.00118 0.00000 0.00080 0.00088 -3.01326 D47 -0.83656 -0.00107 0.00000 -0.02325 -0.02348 -0.86005 D48 -3.12676 0.00097 0.00000 0.01420 0.01387 -3.11290 D49 1.14207 0.00112 0.00000 0.00323 0.00312 1.14519 D50 -2.87253 -0.00103 0.00000 -0.02574 -0.02589 -2.89842 D51 1.12045 0.00101 0.00000 0.01170 0.01146 1.13192 D52 -0.89390 0.00115 0.00000 0.00073 0.00072 -0.89318 D53 -1.74706 -0.00017 0.00000 -0.02737 -0.02740 -1.77446 D54 2.51216 -0.00020 0.00000 -0.02314 -0.02325 2.48891 D55 0.44421 -0.00046 0.00000 -0.02554 -0.02576 0.41845 D56 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00013 D57 -2.08968 0.00004 0.00000 0.00213 0.00218 -2.08750 D58 2.16532 -0.00007 0.00000 -0.00195 -0.00186 2.16346 D59 2.08930 -0.00004 0.00000 -0.00203 -0.00208 2.08722 D60 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D61 -2.02838 -0.00011 0.00000 -0.00404 -0.00399 -2.03238 D62 -2.16572 0.00007 0.00000 0.00206 0.00197 -2.16375 D63 2.02796 0.00011 0.00000 0.00413 0.00409 2.03205 D64 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00016 D65 -0.48456 0.00060 0.00000 0.03151 0.03150 -0.45306 D66 1.23136 0.00048 0.00000 0.02849 0.02849 1.25986 D67 1.74738 0.00017 0.00000 0.02727 0.02731 1.77469 D68 -0.44385 0.00046 0.00000 0.02544 0.02567 -0.41818 D69 -2.51182 0.00020 0.00000 0.02305 0.02316 -2.48866 D70 0.48441 -0.00060 0.00000 -0.03147 -0.03146 0.45295 D71 -1.23183 -0.00047 0.00000 -0.02833 -0.02833 -1.26016 D72 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00006 D73 1.78479 0.00053 0.00000 -0.01248 -0.01245 1.77235 D74 -1.95126 -0.00209 0.00000 -0.03287 -0.03269 -1.98395 D75 -1.78506 -0.00053 0.00000 0.01275 0.01271 -1.77235 D76 -0.00035 0.00000 0.00000 0.00029 0.00029 -0.00006 D77 2.54678 -0.00262 0.00000 -0.02010 -0.01996 2.52682 D78 1.95150 0.00209 0.00000 0.03273 0.03255 1.98405 D79 -2.54698 0.00262 0.00000 0.02027 0.02012 -2.52685 D80 0.00016 0.00000 0.00000 -0.00012 -0.00012 0.00004 D81 1.94265 -0.00021 0.00000 -0.01920 -0.01913 1.92353 D82 -2.70249 0.00289 0.00000 0.00993 0.01044 -2.69204 D83 -0.04900 -0.00057 0.00000 -0.02671 -0.02673 -0.07573 D84 -1.94260 0.00021 0.00000 0.01917 0.01909 -1.92351 D85 0.04875 0.00057 0.00000 0.02691 0.02692 0.07568 D86 2.70265 -0.00289 0.00000 -0.01005 -0.01057 2.69208 D87 -0.07791 -0.00102 0.00000 -0.04304 -0.04321 -0.12112 D88 1.98494 -0.00027 0.00000 -0.02236 -0.02238 1.96256 D89 -2.14150 -0.00278 0.00000 -0.06249 -0.06256 -2.20405 D90 0.07801 0.00102 0.00000 0.04297 0.04314 0.12114 D91 -1.98487 0.00028 0.00000 0.02232 0.02234 -1.96253 D92 2.14158 0.00278 0.00000 0.06243 0.06249 2.20407 D93 -1.57196 -0.00081 0.00000 -0.00367 -0.00364 -1.57560 D94 -0.47012 -0.00106 0.00000 -0.01267 -0.01271 -0.48283 D95 0.47019 0.00106 0.00000 0.01263 0.01268 0.48286 D96 1.57203 0.00082 0.00000 0.00363 0.00360 1.57563 D97 2.59070 0.00012 0.00000 0.00449 0.00452 2.59523 D98 -2.59064 -0.00012 0.00000 -0.00452 -0.00455 -2.59519 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117864 0.001800 NO RMS Displacement 0.027479 0.001200 NO Predicted change in Energy=-1.623230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111615 0.703494 -0.658518 2 6 0 1.170069 1.364015 0.115020 3 6 0 1.169951 -1.363985 0.115035 4 6 0 2.111560 -0.703560 -0.658512 5 1 0 2.677140 1.244206 -1.414904 6 1 0 1.061612 2.443027 0.015371 7 1 0 1.061420 -2.442994 0.015436 8 1 0 2.677035 -1.244326 -1.414896 9 6 0 0.721220 -0.779079 1.438150 10 1 0 1.410869 -1.141658 2.213004 11 1 0 -0.261857 -1.181953 1.705868 12 6 0 0.721192 0.779176 1.438111 13 1 0 1.410703 1.141823 2.213056 14 1 0 -0.261940 1.182036 1.705646 15 6 0 -0.731399 -0.693864 -1.002801 16 1 0 -0.455047 -1.351273 -1.809832 17 6 0 -0.731459 0.693886 -1.002805 18 1 0 -0.455121 1.351340 -1.809802 19 8 0 -1.797892 1.148478 -0.231548 20 8 0 -1.797823 -1.148549 -0.231577 21 6 0 -2.415225 -0.000065 0.342096 22 1 0 -2.263121 -0.000072 1.429291 23 1 0 -3.488910 -0.000092 0.109663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386058 0.000000 3 C 2.399913 2.728000 0.000000 4 C 1.407054 2.399922 1.386060 0.000000 5 H 1.088259 2.150880 3.378608 2.164671 0.000000 6 H 2.140702 1.089018 3.809856 3.384896 2.468357 7 H 3.384894 3.809860 1.089017 2.140707 4.272220 8 H 2.164673 3.378614 2.150886 1.088259 2.488531 9 C 2.920143 2.558318 1.514631 2.516891 4.007395 10 H 3.484433 3.276876 2.123428 2.988060 4.522997 11 H 3.844294 3.326133 2.148013 3.384119 4.925765 12 C 2.516914 1.514628 2.558330 2.920181 3.490226 13 H 2.988202 2.123448 3.277000 3.484616 3.844013 14 H 3.384086 2.147989 3.326045 3.844245 4.287178 15 C 3.186513 3.016615 2.305157 2.863746 3.942598 16 H 3.483582 3.703896 2.519105 2.886614 4.086939 17 C 2.863860 2.305301 3.016580 3.186558 3.477244 18 H 2.886744 2.519195 3.703896 3.483667 3.158873 19 O 3.957848 2.995890 3.903931 4.346971 4.629839 20 O 4.346958 3.904035 2.995702 3.957722 5.210646 21 C 4.689190 3.842734 3.842566 4.689126 5.528782 22 H 4.898190 3.921076 3.920907 4.898128 5.834711 23 H 5.696579 4.854575 4.854401 5.696510 6.472461 6 7 8 9 10 6 H 0.000000 7 H 4.886020 0.000000 8 H 4.272215 2.468373 0.000000 9 C 3.538662 2.215505 3.490206 0.000000 10 H 4.219187 2.577769 3.843876 1.098853 0.000000 11 H 4.213054 2.489748 4.287207 1.095637 1.748377 12 C 2.215508 3.538663 4.007435 1.558255 2.183052 13 H 2.577754 4.219295 4.523201 2.183056 2.283482 14 H 2.489763 4.212948 4.925708 2.210007 2.907792 15 C 3.753884 2.703786 3.477104 2.841761 3.889888 16 H 4.475302 2.612112 3.158695 3.501485 4.439458 17 C 2.703938 3.753830 3.942628 3.199713 4.277875 18 H 2.612187 4.475305 4.087032 4.058529 5.087232 19 O 3.148585 4.597318 5.210643 3.584591 4.638610 20 O 4.597474 3.148313 4.629662 3.044680 4.033823 21 C 4.261906 4.261651 5.528682 3.412548 4.409368 22 H 4.361393 4.361127 5.834614 3.084352 3.926274 23 H 5.165750 5.165477 6.472347 4.482956 5.452985 11 12 13 14 15 11 H 0.000000 12 C 2.210002 0.000000 13 H 2.907685 1.098853 0.000000 14 H 2.363989 1.095637 1.748376 0.000000 15 C 2.792058 3.199675 4.277860 3.327924 0.000000 16 H 3.525073 4.058508 5.087256 4.337456 1.076966 17 C 3.328093 2.841750 3.889893 2.791853 1.387750 18 H 4.337610 3.501432 4.439435 3.524821 2.215951 19 O 3.397631 3.044656 4.033760 2.472448 2.264169 20 O 2.472651 3.584609 4.638607 3.397557 1.392403 21 C 2.809578 3.412562 4.409322 2.809495 2.263929 22 H 2.340598 3.084385 3.926219 2.340614 2.956787 23 H 3.789266 4.482967 5.452930 3.789185 3.053320 16 17 18 19 20 16 H 0.000000 17 C 2.215935 0.000000 18 H 2.702612 1.076965 0.000000 19 O 3.246993 1.392397 2.082084 0.000000 20 O 2.082074 2.264176 3.247012 2.297027 0.000000 21 C 3.209183 2.263933 3.209201 1.424542 1.424536 22 H 3.948011 2.956798 3.948025 2.072195 2.072193 23 H 3.835944 3.053314 3.835960 2.072481 2.072480 21 22 23 21 C 0.000000 22 H 1.097783 0.000000 23 H 1.098556 1.801104 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 2.103631 0.703409 -0.716510 2 6 0 1.183627 1.364001 0.082469 3 6 0 1.183454 -1.363998 0.082666 4 6 0 2.103548 -0.703645 -0.716410 5 1 0 2.648250 1.244059 -1.488129 6 1 0 1.072505 2.443009 -0.014244 7 1 0 1.072216 -2.443011 -0.013854 8 1 0 2.648095 -1.244472 -1.487955 9 6 0 0.771123 -0.778997 1.417531 10 1 0 1.481717 -1.141541 2.173239 11 1 0 -0.204265 -1.181832 1.712086 12 6 0 0.771125 0.779259 1.417390 13 1 0 1.481599 1.141941 2.173146 14 1 0 -0.204307 1.182157 1.711712 15 6 0 -0.747770 -0.693909 -0.982746 16 1 0 -0.493627 -1.351376 -1.796997 17 6 0 -0.747802 0.693841 -0.982840 18 1 0 -0.493645 1.351237 -1.797143 19 8 0 -1.792713 1.148507 -0.182709 20 8 0 -1.792692 -1.148520 -0.182589 21 6 0 -2.394135 0.000015 0.407695 22 1 0 -2.212327 0.000076 1.490318 23 1 0 -3.473780 -0.000004 0.204740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097565 1.0247891 0.9593778 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1162102979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000003 -0.005303 0.000002 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546924 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.001318427 -0.000250848 -0.000002294 2 6 -0.000990462 0.000058762 -0.000512212 3 6 -0.000990423 -0.000057824 -0.000512000 4 6 0.001320647 0.000251638 -0.000002200 5 1 0.000001940 -0.000008890 -0.000053272 6 1 0.000296416 0.000081823 0.000328877 7 1 0.000296354 -0.000081831 0.000328205 8 1 0.000001994 0.000009013 -0.000053394 9 6 0.000470486 0.000036385 0.000448434 10 1 -0.000005216 0.000012579 0.000042051 11 1 0.000232498 -0.000223298 -0.000410079 12 6 0.000470307 -0.000035753 0.000446773 13 1 -0.000004577 -0.000012685 0.000041605 14 1 0.000232662 0.000222953 -0.000408133 15 6 0.000533527 -0.001382488 0.001106331 16 1 -0.000290385 0.000356842 -0.000552643 17 6 0.000534309 0.001377321 0.001108236 18 1 -0.000290382 -0.000356534 -0.000551862 19 8 -0.001349857 -0.000040259 -0.000355966 20 8 -0.001351520 0.000042416 -0.000355917 21 6 -0.000132178 0.000000320 -0.000640575 22 1 -0.000255052 0.000000324 0.000344921 23 1 -0.000049514 0.000000034 0.000215114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382488 RMS 0.000542867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012825 RMS 0.000248797 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15483 0.16225 Eigenvalues --- 0.16912 0.18887 0.23042 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 0.55813 0.55805 -0.17999 0.17994 0.14545 D82 R20 D73 D75 D31 1 -0.14541 -0.13255 -0.11205 0.11200 0.10536 RFO step: Lambda0=3.128421223D-06 Lambda=-2.23421495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854679 RMS(Int)= 0.00007561 Iteration 2 RMS(Cart)= 0.00006759 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R2 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R5 2.86223 0.00009 0.00000 0.00075 0.00071 2.86295 R6 4.35639 0.00064 0.00000 0.02322 0.02324 4.37963 R7 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R8 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R9 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R10 4.35612 0.00064 0.00000 0.02359 0.02361 4.37973 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94499 R15 4.42309 0.00052 0.00000 0.00031 0.00030 4.42339 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 4.42312 0.00052 0.00000 0.00034 0.00032 4.42344 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.62247 0.00089 0.00000 0.00196 0.00205 2.62452 R21 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R24 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R25 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 A1 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A2 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A5 2.09997 -0.00011 0.00000 -0.00063 -0.00064 2.09933 A6 1.72256 0.00058 0.00000 0.00441 0.00442 1.72698 A7 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A8 1.73301 0.00002 0.00000 0.00629 0.00629 1.73930 A9 1.63772 -0.00025 0.00000 -0.00356 -0.00357 1.63415 A10 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A11 2.09993 -0.00011 0.00000 -0.00058 -0.00059 2.09935 A12 1.72257 0.00058 0.00000 0.00436 0.00438 1.72694 A13 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01680 A14 1.73299 0.00002 0.00000 0.00630 0.00629 1.73928 A15 1.63783 -0.00025 0.00000 -0.00367 -0.00369 1.63415 A16 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A19 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A20 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A23 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A24 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A25 2.15632 0.00021 0.00000 -0.00150 -0.00153 2.15479 A26 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A27 1.87828 -0.00003 0.00000 0.00157 0.00158 1.87986 A28 1.91480 0.00000 0.00000 -0.00491 -0.00493 1.90987 A29 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A30 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94985 A31 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A32 2.15635 0.00021 0.00000 -0.00155 -0.00157 2.15477 A33 1.54507 0.00016 0.00000 -0.00006 -0.00010 1.54497 A34 1.86580 -0.00010 0.00000 -0.00150 -0.00151 1.86429 A35 1.84232 0.00054 0.00000 0.01945 0.01949 1.86181 A36 2.22741 -0.00024 0.00000 -0.00791 -0.00791 2.21949 A37 1.99572 0.00010 0.00000 -0.00076 -0.00082 1.99490 A38 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A39 1.86571 -0.00010 0.00000 -0.00139 -0.00139 1.86431 A40 1.54503 0.00016 0.00000 0.00004 0.00000 1.54503 A41 1.84238 0.00054 0.00000 0.01942 0.01946 1.86184 A42 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A43 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A44 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A47 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A48 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A49 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A50 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A51 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05875 -0.00018 0.00000 0.00251 0.00250 1.06125 A54 1.80853 0.00013 0.00000 0.01412 0.01408 1.82260 A55 1.80842 0.00013 0.00000 0.01420 0.01416 1.82258 D1 -2.98745 -0.00015 0.00000 -0.00877 -0.00876 -2.99622 D2 0.59921 0.00025 0.00000 -0.00039 -0.00039 0.59882 D3 -1.14020 0.00022 0.00000 0.00127 0.00127 -1.13892 D4 -0.08812 -0.00025 0.00000 -0.01019 -0.01019 -0.09831 D5 -2.78464 0.00015 0.00000 -0.00181 -0.00182 -2.78646 D6 1.75914 0.00012 0.00000 -0.00016 -0.00015 1.75899 D7 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D8 2.90052 -0.00009 0.00000 -0.00131 -0.00131 2.89921 D9 -2.90052 0.00009 0.00000 0.00128 0.00128 -2.89924 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.56744 -0.00029 0.00000 0.00026 0.00026 -0.56718 D12 1.53653 -0.00027 0.00000 0.00168 0.00168 1.53821 D13 -2.74888 -0.00025 0.00000 0.00034 0.00035 -2.74853 D14 3.00394 0.00011 0.00000 0.00808 0.00808 3.01202 D15 -1.17526 0.00012 0.00000 0.00950 0.00950 -1.16577 D16 0.82250 0.00014 0.00000 0.00816 0.00817 0.83067 D17 1.21976 0.00022 0.00000 0.00313 0.00314 1.22290 D18 -2.95945 0.00023 0.00000 0.00455 0.00456 -2.95489 D19 -0.96168 0.00025 0.00000 0.00321 0.00323 -0.95845 D20 0.98804 -0.00011 0.00000 -0.00173 -0.00174 0.98631 D21 -1.26481 0.00010 0.00000 0.00705 0.00705 -1.25775 D22 3.01312 -0.00010 0.00000 0.00591 0.00590 3.01902 D23 3.11278 0.00001 0.00000 0.00060 0.00062 3.11340 D24 0.85993 0.00022 0.00000 0.00939 0.00941 0.86934 D25 -1.14533 0.00002 0.00000 0.00825 0.00825 -1.13708 D26 -1.13205 -0.00004 0.00000 -0.00106 -0.00105 -1.13310 D27 2.89829 0.00017 0.00000 0.00773 0.00774 2.90603 D28 0.89303 -0.00003 0.00000 0.00659 0.00658 0.89961 D29 2.98749 0.00015 0.00000 0.00870 0.00870 2.99619 D30 0.08817 0.00025 0.00000 0.01009 0.01009 0.09826 D31 -0.59928 -0.00025 0.00000 0.00050 0.00050 -0.59878 D32 2.78458 -0.00015 0.00000 0.00189 0.00189 2.78648 D33 1.14025 -0.00022 0.00000 -0.00130 -0.00131 1.13894 D34 -1.75907 -0.00012 0.00000 0.00009 0.00008 -1.75899 D35 -1.53631 0.00027 0.00000 -0.00193 -0.00193 -1.53824 D36 2.74911 0.00025 0.00000 -0.00059 -0.00060 2.74851 D37 0.56765 0.00029 0.00000 -0.00049 -0.00049 0.56716 D38 1.17539 -0.00012 0.00000 -0.00958 -0.00958 1.16581 D39 -0.82238 -0.00014 0.00000 -0.00824 -0.00825 -0.83063 D40 -3.00384 -0.00011 0.00000 -0.00814 -0.00814 -3.01198 D41 2.95960 -0.00023 0.00000 -0.00468 -0.00469 2.95490 D42 0.96183 -0.00025 0.00000 -0.00335 -0.00336 0.95847 D43 -1.21963 -0.00022 0.00000 -0.00324 -0.00326 -1.22289 D44 1.26469 -0.00010 0.00000 -0.00697 -0.00697 1.25772 D45 -0.98816 0.00011 0.00000 0.00182 0.00182 -0.98634 D46 -3.01326 0.00010 0.00000 -0.00582 -0.00580 -3.01906 D47 -0.86005 -0.00022 0.00000 -0.00929 -0.00932 -0.86936 D48 -3.11290 -0.00001 0.00000 -0.00051 -0.00052 -3.11342 D49 1.14519 -0.00002 0.00000 -0.00814 -0.00814 1.13705 D50 -2.89842 -0.00017 0.00000 -0.00762 -0.00764 -2.90606 D51 1.13192 0.00004 0.00000 0.00116 0.00115 1.13307 D52 -0.89318 0.00003 0.00000 -0.00647 -0.00647 -0.89965 D53 -1.77446 -0.00015 0.00000 -0.00496 -0.00492 -1.77938 D54 2.48891 -0.00013 0.00000 -0.00459 -0.00457 2.48434 D55 0.41845 -0.00011 0.00000 -0.00616 -0.00614 0.41231 D56 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00001 D57 -2.08750 0.00000 0.00000 -0.00219 -0.00221 -2.08971 D58 2.16346 0.00000 0.00000 -0.00404 -0.00407 2.15940 D59 2.08722 0.00000 0.00000 0.00250 0.00251 2.08973 D60 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D61 -2.03238 0.00000 0.00000 -0.00168 -0.00169 -2.03407 D62 -2.16375 0.00000 0.00000 0.00434 0.00437 -2.15939 D63 2.03205 0.00000 0.00000 0.00201 0.00203 2.03408 D64 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00000 D65 -0.45306 0.00014 0.00000 0.00679 0.00676 -0.44630 D66 1.25986 0.00019 0.00000 0.01613 0.01615 1.27600 D67 1.77469 0.00015 0.00000 0.00473 0.00470 1.77939 D68 -0.41818 0.00011 0.00000 0.00590 0.00588 -0.41230 D69 -2.48866 0.00013 0.00000 0.00434 0.00432 -2.48434 D70 0.45295 -0.00014 0.00000 -0.00668 -0.00665 0.44630 D71 -1.26016 -0.00019 0.00000 -0.01588 -0.01589 -1.27604 D72 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D73 1.77235 0.00001 0.00000 -0.00489 -0.00490 1.76745 D74 -1.98395 -0.00049 0.00000 -0.02153 -0.02154 -2.00550 D75 -1.77235 -0.00001 0.00000 0.00502 0.00503 -1.76732 D76 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00011 D77 2.52682 -0.00050 0.00000 -0.01647 -0.01647 2.51035 D78 1.98405 0.00049 0.00000 0.02144 0.02145 2.00549 D79 -2.52685 0.00050 0.00000 0.01659 0.01659 -2.51026 D80 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D81 1.92353 -0.00006 0.00000 -0.01605 -0.01600 1.90753 D82 -2.69204 0.00041 0.00000 -0.00700 -0.00696 -2.69901 D83 -0.07573 -0.00013 0.00000 -0.02381 -0.02382 -0.09955 D84 -1.92351 0.00006 0.00000 0.01603 0.01598 -1.90753 D85 0.07568 0.00013 0.00000 0.02390 0.02391 0.09959 D86 2.69208 -0.00041 0.00000 0.00689 0.00685 2.69893 D87 -0.12112 -0.00025 0.00000 -0.03820 -0.03822 -0.15935 D88 1.96256 -0.00043 0.00000 -0.03462 -0.03458 1.92798 D89 -2.20405 -0.00038 0.00000 -0.03685 -0.03680 -2.24085 D90 0.12114 0.00025 0.00000 0.03817 0.03819 0.15933 D91 -1.96253 0.00043 0.00000 0.03458 0.03454 -1.92800 D92 2.20407 0.00038 0.00000 0.03682 0.03677 2.24084 D93 -1.57560 -0.00002 0.00000 -0.00394 -0.00394 -1.57954 D94 -0.48283 -0.00017 0.00000 0.00284 0.00297 -0.47986 D95 0.48286 0.00017 0.00000 -0.00286 -0.00299 0.47987 D96 1.57563 0.00002 0.00000 0.00392 0.00392 1.57955 D97 2.59523 0.00007 0.00000 -0.00341 -0.00347 2.59175 D98 -2.59519 -0.00007 0.00000 0.00337 0.00343 -2.59175 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043285 0.001800 NO RMS Displacement 0.008533 0.001200 NO Predicted change in Energy=-1.119873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119052 0.704015 -0.656138 2 6 0 1.176652 1.364932 0.116466 3 6 0 1.176673 -1.364930 0.116526 4 6 0 2.119046 -0.704035 -0.656117 5 1 0 2.684570 1.244163 -1.413009 6 1 0 1.074693 2.445096 0.021988 7 1 0 1.074691 -2.445093 0.022066 8 1 0 2.684557 -1.244209 -1.412976 9 6 0 0.726444 -0.779188 1.439187 10 1 0 1.413402 -1.141837 2.216488 11 1 0 -0.256959 -1.184576 1.701336 12 6 0 0.726438 0.779236 1.439156 13 1 0 1.413401 1.141922 2.216435 14 1 0 -0.256966 1.184626 1.701292 15 6 0 -0.739925 -0.694418 -1.000873 16 1 0 -0.460704 -1.345249 -1.812641 17 6 0 -0.739917 0.694415 -1.000868 18 1 0 -0.460771 1.345225 -1.812682 19 8 0 -1.820750 1.148033 -0.248244 20 8 0 -1.820728 -1.148057 -0.248243 21 6 0 -2.426967 -0.000015 0.339068 22 1 0 -2.256793 -0.000016 1.424532 23 1 0 -3.504547 -0.000030 0.127804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386306 0.000000 3 C 2.401171 2.729861 0.000000 4 C 1.408051 2.401170 1.386300 0.000000 5 H 1.088313 2.151208 3.379437 2.165220 0.000000 6 H 2.140537 1.089071 3.812562 3.386374 2.468433 7 H 3.386375 3.812557 1.089071 2.140536 4.273378 8 H 2.165220 3.379435 2.151201 1.088313 2.488371 9 C 2.920554 2.559205 1.515002 2.517000 4.007896 10 H 3.486702 3.278724 2.125006 2.990228 4.525717 11 H 3.843161 3.326717 2.144633 3.381406 4.924481 12 C 2.517000 1.515006 2.559201 2.920552 3.490743 13 H 2.990214 2.125007 3.278713 3.486696 3.846971 14 H 3.381408 2.144632 3.326716 3.843157 4.284280 15 C 3.201282 3.026985 2.317653 2.879699 3.956655 16 H 3.491722 3.707758 2.530431 2.898933 4.093594 17 C 2.879693 2.317599 3.027010 3.201279 3.492735 18 H 2.899005 2.530445 3.707830 3.491786 3.172243 19 O 3.985670 3.027289 3.928433 4.372472 4.654442 20 O 4.372461 3.928412 3.027293 3.985642 5.232314 21 C 4.706631 3.859884 3.859888 4.706620 5.544868 22 H 4.896209 3.919523 3.919510 4.896194 5.832383 23 H 5.721460 4.876154 4.876156 5.721447 6.498253 6 7 8 9 10 6 H 0.000000 7 H 4.890189 0.000000 8 H 4.273377 2.468428 0.000000 9 C 3.539172 2.214666 3.490743 0.000000 10 H 4.218606 2.574624 3.846989 1.098919 0.000000 11 H 4.215213 2.486391 4.284275 1.095510 1.748518 12 C 2.214664 3.539169 4.007894 1.558424 2.183274 13 H 2.574603 4.218608 4.525713 2.183274 2.283759 14 H 2.486395 4.215207 4.924476 2.211868 2.909980 15 C 3.767710 2.721047 3.492732 2.848038 3.897232 16 H 4.482189 2.633106 3.172162 3.507724 4.448318 17 C 2.721016 3.767719 3.956655 3.205556 4.284856 18 H 2.633131 4.482238 4.093656 4.061682 5.092368 19 O 3.184178 4.622467 5.232324 3.612451 4.666707 20 O 4.622471 3.184151 4.654401 3.077592 4.066268 21 C 4.282608 4.282581 5.544849 3.429486 4.424579 22 H 4.364000 4.363954 5.832359 3.083346 3.924446 23 H 5.192232 5.192199 6.498230 4.497565 5.463748 11 12 13 14 15 11 H 0.000000 12 C 2.211869 0.000000 13 H 2.909986 1.098918 0.000000 14 H 2.369202 1.095509 1.748520 0.000000 15 C 2.788449 3.205561 4.284861 3.326523 0.000000 16 H 3.523544 4.061641 5.092322 4.334686 1.077270 17 C 3.326525 2.848001 3.897189 2.788408 1.388834 18 H 4.334715 3.507743 4.448330 3.523541 2.212941 19 O 3.418680 3.077580 4.066253 2.499491 2.264787 20 O 2.499513 3.612455 4.666715 3.418691 1.392974 21 C 2.822746 3.429488 4.424585 2.822753 2.263570 22 H 2.340756 3.083361 3.924468 2.340786 2.943752 23 H 3.798155 4.497570 5.463757 3.798165 3.065815 16 17 18 19 20 16 H 0.000000 17 C 2.212954 0.000000 18 H 2.690474 1.077273 0.000000 19 O 3.242455 1.392987 2.082281 0.000000 20 O 2.082281 2.264797 3.242439 2.296090 0.000000 21 C 3.210248 2.263581 3.210237 1.424938 1.424942 22 H 3.938893 2.943759 3.938899 2.075170 2.075170 23 H 3.852262 3.065833 3.852242 2.072349 2.072347 21 22 23 21 C 0.000000 22 H 1.098723 0.000000 23 H 1.098094 1.799554 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 2.110576 0.704024 -0.723641 2 6 0 1.194029 1.364929 0.079471 3 6 0 1.194046 -1.364932 0.079486 4 6 0 2.110569 -0.704026 -0.723644 5 1 0 2.650964 1.244183 -1.498646 6 1 0 1.089028 2.445095 -0.011593 7 1 0 1.089018 -2.445094 -0.011597 8 1 0 2.650947 -1.244188 -1.498655 9 6 0 0.787448 -0.779212 1.416213 10 1 0 1.499533 -1.141875 2.170555 11 1 0 -0.186827 -1.184603 1.710473 12 6 0 0.787444 0.779212 1.416209 13 1 0 1.499535 1.141883 2.170541 14 1 0 -0.186831 1.184599 1.710469 15 6 0 -0.758173 -0.694399 -0.974431 16 1 0 -0.505732 -1.345216 -1.794933 17 6 0 -0.758162 0.694435 -0.974404 18 1 0 -0.505795 1.345258 -1.794926 19 8 0 -1.813724 1.148041 -0.186722 20 8 0 -1.813707 -1.148049 -0.186760 21 6 0 -2.400351 -0.000016 0.420140 22 1 0 -2.194662 -0.000035 1.499439 23 1 0 -3.484282 -0.000025 0.244338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093602 1.0139458 0.9497348 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 650.6374975944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000041 -0.002107 -0.000008 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665610 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000041496 0.000064647 0.000006490 2 6 0.000352731 -0.000046541 -0.000025206 3 6 0.000349766 0.000044841 -0.000026393 4 6 -0.000038115 -0.000063475 0.000006623 5 1 0.000015866 0.000007373 0.000024666 6 1 -0.000035138 -0.000006173 0.000011096 7 1 -0.000034167 0.000006000 0.000011830 8 1 0.000016094 -0.000007261 0.000024844 9 6 -0.000000587 0.000014097 0.000015446 10 1 0.000023501 0.000003310 -0.000048234 11 1 -0.000009129 0.000089095 0.000076198 12 6 -0.000000368 -0.000013634 0.000014336 13 1 0.000023545 -0.000003301 -0.000048112 14 1 -0.000009678 -0.000088974 0.000076967 15 6 -0.000278469 0.000243132 0.000054165 16 1 0.000050084 -0.000006513 0.000045279 17 6 -0.000284982 -0.000244234 0.000052564 18 1 0.000052037 0.000006755 0.000046751 19 8 -0.000161261 -0.000156234 0.000207397 20 8 -0.000163796 0.000156916 0.000207669 21 6 -0.000089808 -0.000000176 -0.000596014 22 1 0.000193625 -0.000000008 -0.000109745 23 1 0.000069746 0.000000358 -0.000028619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596014 RMS 0.000131984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320207 RMS 0.000061545 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18873 0.22981 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29808 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38923 Eigenvalues --- 0.40702 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R10 R6 D79 D77 D86 1 0.56348 0.56328 -0.17298 0.17296 0.14699 D82 R20 D73 D75 D31 1 -0.14697 -0.13292 -0.11391 0.11389 0.10522 RFO step: Lambda0=2.362650275D-06 Lambda=-7.90052346D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185768 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R5 2.86295 -0.00004 0.00000 0.00025 0.00025 2.86320 R6 4.37963 0.00023 0.00000 -0.00214 -0.00214 4.37748 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R8 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R9 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R10 4.37973 0.00024 0.00000 -0.00260 -0.00260 4.37713 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R14 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R15 4.42339 0.00003 0.00000 0.01169 0.01170 4.43508 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 4.42344 0.00003 0.00000 0.01167 0.01167 4.43512 R19 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R20 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R21 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63217 R24 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00113 2.69162 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A2 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A5 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09903 A6 1.72698 0.00007 0.00000 0.00040 0.00041 1.72738 A7 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A8 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A9 1.63415 -0.00006 0.00000 0.00080 0.00080 1.63495 A10 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A11 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A12 1.72694 0.00007 0.00000 0.00051 0.00051 1.72745 A13 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A14 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A15 1.63415 -0.00006 0.00000 0.00088 0.00088 1.63503 A16 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A19 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A23 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A24 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A25 2.15479 0.00002 0.00000 0.00105 0.00104 2.15583 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A27 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A28 1.90987 0.00000 0.00000 0.00061 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A31 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A32 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A33 1.54497 -0.00007 0.00000 -0.00024 -0.00024 1.54473 A34 1.86429 -0.00002 0.00000 0.00000 0.00000 1.86429 A35 1.86181 0.00011 0.00000 0.00302 0.00302 1.86483 A36 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21844 A37 1.99490 -0.00001 0.00000 -0.00018 -0.00018 1.99471 A38 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A39 1.86431 -0.00002 0.00000 -0.00010 -0.00010 1.86421 A40 1.54503 -0.00007 0.00000 -0.00041 -0.00041 1.54463 A41 1.86184 0.00011 0.00000 0.00298 0.00297 1.86482 A42 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21849 A43 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A44 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99475 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91798 A49 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A50 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A51 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06125 -0.00005 0.00000 -0.00403 -0.00402 1.05723 A54 1.82260 0.00011 0.00000 0.00107 0.00106 1.82366 A55 1.82258 0.00011 0.00000 0.00108 0.00107 1.82365 D1 -2.99622 0.00000 0.00000 -0.00063 -0.00063 -2.99685 D2 0.59882 -0.00001 0.00000 0.00128 0.00128 0.60010 D3 -1.13892 0.00002 0.00000 0.00015 0.00015 -1.13877 D4 -0.09831 0.00001 0.00000 0.00019 0.00019 -0.09811 D5 -2.78646 0.00000 0.00000 0.00210 0.00210 -2.78436 D6 1.75899 0.00003 0.00000 0.00098 0.00098 1.75996 D7 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D8 2.89921 0.00001 0.00000 0.00079 0.00079 2.90000 D9 -2.89924 -0.00001 0.00000 -0.00072 -0.00072 -2.89996 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.56718 0.00000 0.00000 -0.00121 -0.00121 -0.56839 D12 1.53821 -0.00002 0.00000 -0.00112 -0.00112 1.53709 D13 -2.74853 0.00001 0.00000 -0.00049 -0.00049 -2.74902 D14 3.01202 -0.00001 0.00000 0.00054 0.00054 3.01256 D15 -1.16577 -0.00002 0.00000 0.00063 0.00063 -1.16514 D16 0.83067 0.00001 0.00000 0.00126 0.00126 0.83193 D17 1.22290 0.00005 0.00000 -0.00030 -0.00030 1.22260 D18 -2.95489 0.00003 0.00000 -0.00022 -0.00022 -2.95510 D19 -0.95845 0.00006 0.00000 0.00041 0.00042 -0.95803 D20 0.98631 0.00000 0.00000 0.00006 0.00006 0.98636 D21 -1.25775 0.00000 0.00000 0.00126 0.00126 -1.25649 D22 3.01902 0.00002 0.00000 0.00119 0.00120 3.02021 D23 3.11340 0.00001 0.00000 0.00028 0.00028 3.11367 D24 0.86934 0.00001 0.00000 0.00148 0.00148 0.87082 D25 -1.13708 0.00003 0.00000 0.00141 0.00141 -1.13566 D26 -1.13310 -0.00002 0.00000 0.00012 0.00012 -1.13298 D27 2.90603 -0.00002 0.00000 0.00132 0.00132 2.90735 D28 0.89961 0.00000 0.00000 0.00126 0.00126 0.90087 D29 2.99619 0.00000 0.00000 0.00071 0.00071 2.99690 D30 0.09826 -0.00001 0.00000 -0.00004 -0.00004 0.09822 D31 -0.59878 0.00001 0.00000 -0.00142 -0.00142 -0.60020 D32 2.78648 0.00000 0.00000 -0.00218 -0.00218 2.78430 D33 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D34 -1.75899 -0.00003 0.00000 -0.00091 -0.00091 -1.75990 D35 -1.53824 0.00002 0.00000 0.00128 0.00128 -1.53695 D36 2.74851 -0.00001 0.00000 0.00065 0.00065 2.74916 D37 0.56716 0.00000 0.00000 0.00137 0.00137 0.56853 D38 1.16581 0.00002 0.00000 -0.00068 -0.00068 1.16512 D39 -0.83063 -0.00001 0.00000 -0.00132 -0.00132 -0.83195 D40 -3.01198 0.00001 0.00000 -0.00060 -0.00060 -3.01258 D41 2.95490 -0.00003 0.00000 0.00022 0.00022 2.95512 D42 0.95847 -0.00006 0.00000 -0.00042 -0.00042 0.95805 D43 -1.22289 -0.00005 0.00000 0.00031 0.00031 -1.22258 D44 1.25772 0.00000 0.00000 -0.00125 -0.00125 1.25646 D45 -0.98634 0.00000 0.00000 -0.00004 -0.00004 -0.98639 D46 -3.01906 -0.00002 0.00000 -0.00118 -0.00118 -3.02024 D47 -0.86936 -0.00001 0.00000 -0.00148 -0.00148 -0.87085 D48 -3.11342 -0.00001 0.00000 -0.00028 -0.00028 -3.11370 D49 1.13705 -0.00003 0.00000 -0.00142 -0.00142 1.13563 D50 -2.90606 0.00002 0.00000 -0.00132 -0.00133 -2.90738 D51 1.13307 0.00002 0.00000 -0.00012 -0.00012 1.13295 D52 -0.89965 0.00000 0.00000 -0.00126 -0.00126 -0.90090 D53 -1.77938 0.00005 0.00000 0.00543 0.00543 -1.77395 D54 2.48434 0.00004 0.00000 0.00519 0.00519 2.48953 D55 0.41231 0.00004 0.00000 0.00508 0.00508 0.41739 D56 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D57 -2.08971 0.00001 0.00000 0.00010 0.00010 -2.08961 D58 2.15940 -0.00001 0.00000 -0.00002 -0.00002 2.15938 D59 2.08973 -0.00001 0.00000 -0.00027 -0.00027 2.08946 D60 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D61 -2.03407 -0.00002 0.00000 -0.00021 -0.00021 -2.03428 D62 -2.15939 0.00001 0.00000 -0.00013 -0.00013 -2.15952 D63 2.03408 0.00002 0.00000 0.00005 0.00005 2.03413 D64 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D65 -0.44630 -0.00004 0.00000 -0.00512 -0.00511 -0.45141 D66 1.27600 0.00002 0.00000 -0.00513 -0.00514 1.27087 D67 1.77939 -0.00005 0.00000 -0.00532 -0.00532 1.77407 D68 -0.41230 -0.00004 0.00000 -0.00498 -0.00498 -0.41728 D69 -2.48434 -0.00004 0.00000 -0.00507 -0.00507 -2.48941 D70 0.44630 0.00004 0.00000 0.00507 0.00507 0.45136 D71 -1.27604 -0.00002 0.00000 0.00510 0.00511 -1.27094 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.76745 -0.00010 0.00000 -0.00108 -0.00108 1.76636 D74 -2.00550 -0.00011 0.00000 -0.00332 -0.00332 -2.00881 D75 -1.76732 0.00010 0.00000 0.00079 0.00079 -1.76653 D76 0.00011 0.00000 0.00000 -0.00029 -0.00029 -0.00018 D77 2.51035 -0.00001 0.00000 -0.00252 -0.00252 2.50783 D78 2.00549 0.00011 0.00000 0.00337 0.00337 2.00887 D79 -2.51026 0.00001 0.00000 0.00230 0.00230 -2.50796 D80 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00004 D81 1.90753 0.00008 0.00000 0.00184 0.00185 1.90937 D82 -2.69901 0.00004 0.00000 0.00298 0.00298 -2.69603 D83 -0.09955 0.00005 0.00000 0.00041 0.00041 -0.09914 D84 -1.90753 -0.00008 0.00000 -0.00184 -0.00184 -1.90936 D85 0.09959 -0.00005 0.00000 -0.00052 -0.00052 0.09907 D86 2.69893 -0.00004 0.00000 -0.00277 -0.00277 2.69616 D87 -0.15935 0.00006 0.00000 0.00068 0.00068 -0.15867 D88 1.92798 -0.00007 0.00000 -0.00087 -0.00087 1.92711 D89 -2.24085 -0.00002 0.00000 -0.00038 -0.00038 -2.24122 D90 0.15933 -0.00006 0.00000 -0.00064 -0.00064 0.15869 D91 -1.92800 0.00007 0.00000 0.00092 0.00092 -1.92708 D92 2.24084 0.00002 0.00000 0.00041 0.00041 2.24125 D93 -1.57954 -0.00001 0.00000 0.00218 0.00218 -1.57736 D94 -0.47986 -0.00003 0.00000 -0.00169 -0.00169 -0.48154 D95 0.47987 0.00003 0.00000 0.00167 0.00166 0.48154 D96 1.57955 0.00002 0.00000 -0.00220 -0.00220 1.57735 D97 2.59175 0.00001 0.00000 0.00194 0.00194 2.59369 D98 -2.59175 -0.00001 0.00000 -0.00193 -0.00193 -2.59368 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009798 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.768857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118820 0.703888 -0.656892 2 6 0 1.176555 1.364662 0.116385 3 6 0 1.176462 -1.364616 0.116373 4 6 0 2.118800 -0.703901 -0.656885 5 1 0 2.684471 1.244308 -1.413454 6 1 0 1.074826 2.444906 0.022513 7 1 0 1.074734 -2.444865 0.022554 8 1 0 2.684434 -1.244348 -1.413439 9 6 0 0.728537 -0.779058 1.440065 10 1 0 1.416947 -1.141978 2.215896 11 1 0 -0.254713 -1.183615 1.704115 12 6 0 0.728536 0.779136 1.440050 13 1 0 1.416885 1.142069 2.215931 14 1 0 -0.254734 1.183699 1.704024 15 6 0 -0.740014 -0.694628 -0.998700 16 1 0 -0.460603 -1.344579 -1.811127 17 6 0 -0.740072 0.694562 -0.998745 18 1 0 -0.460586 1.344527 -1.811130 19 8 0 -1.822763 1.147818 -0.248771 20 8 0 -1.822726 -1.147886 -0.248724 21 6 0 -2.430291 -0.000035 0.336140 22 1 0 -2.261573 -0.000004 1.421758 23 1 0 -3.507337 -0.000053 0.122619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386522 0.000000 3 C 2.400976 2.729278 0.000000 4 C 1.407789 2.400985 1.386533 0.000000 5 H 1.088302 2.151443 3.379489 2.165156 0.000000 6 H 2.140715 1.089076 3.812033 3.386215 2.468683 7 H 3.386209 3.812043 1.089077 2.140716 4.273567 8 H 2.165158 3.379497 2.151458 1.088301 2.488656 9 C 2.920487 2.558981 1.515148 2.517077 4.007775 10 H 3.486081 3.278564 2.124946 2.989545 4.524728 11 H 3.843264 3.326128 2.145215 3.382013 4.924718 12 C 2.517085 1.515140 2.558990 2.920508 3.490638 13 H 2.989620 2.124947 3.278630 3.486168 3.845733 14 H 3.381997 2.145212 3.326089 3.843253 4.285006 15 C 3.200877 3.026107 2.316279 2.879191 3.957094 16 H 3.490258 3.706154 2.528960 2.897596 4.092917 17 C 2.879274 2.316465 3.026022 3.200894 3.493094 18 H 2.897589 2.529021 3.706029 3.490211 3.171683 19 O 3.987444 3.029235 3.929504 4.373938 4.656281 20 O 4.373951 3.929616 3.029091 3.987398 5.233929 21 C 4.709144 3.862646 3.862518 4.709114 5.547095 22 H 4.899398 3.922631 3.922535 4.899378 5.835246 23 H 5.723357 4.878660 4.878528 5.723325 6.499726 6 7 8 9 10 6 H 0.000000 7 H 4.889771 0.000000 8 H 4.273569 2.468694 0.000000 9 C 3.538829 2.214521 3.490632 0.000000 10 H 4.218260 2.573979 3.845657 1.098878 0.000000 11 H 4.214454 2.487133 4.285023 1.095522 1.748742 12 C 2.214524 3.538832 4.007795 1.558194 2.183238 13 H 2.573999 4.218302 4.524820 2.183236 2.284048 14 H 2.487137 4.214417 4.924703 2.211088 2.909520 15 C 3.767386 2.720220 3.492999 2.848041 3.896950 16 H 4.481069 2.632542 3.171665 3.507722 4.447826 17 C 2.720391 3.767304 3.957094 3.205645 4.284802 18 H 2.632597 4.480971 4.092870 4.061267 5.091638 19 O 3.186228 4.623470 5.233902 3.615819 4.670489 20 O 4.623584 3.186067 4.656217 3.081717 4.070610 21 C 4.285084 4.284943 5.547050 3.435654 4.431563 22 H 4.366581 4.366471 5.835215 3.089987 3.932718 23 H 5.194618 5.194468 6.499675 4.503902 5.471231 11 12 13 14 15 11 H 0.000000 12 C 2.211086 0.000000 13 H 2.909468 1.098880 0.000000 14 H 2.367314 1.095525 1.748740 0.000000 15 C 2.789234 3.205638 4.284801 3.326909 0.000000 16 H 3.524944 4.061326 5.091717 4.334843 1.077286 17 C 3.326947 2.848102 3.897034 2.789224 1.389190 18 H 4.334839 3.507684 4.447820 3.524847 2.212754 19 O 3.421713 3.081747 4.070640 2.504678 2.264806 20 O 2.504699 3.615841 4.670492 3.421712 1.392900 21 C 2.829374 3.435682 4.431566 2.829379 2.263028 22 H 2.346945 3.090008 3.932696 2.346962 2.942153 23 H 3.805458 4.503929 5.471230 3.805461 3.065594 16 17 18 19 20 16 H 0.000000 17 C 2.212728 0.000000 18 H 2.689106 1.077282 0.000000 19 O 3.241678 1.392882 2.082111 0.000000 20 O 2.082107 2.264792 3.241706 2.295703 0.000000 21 C 3.209085 2.263012 3.209105 1.424352 1.424346 22 H 3.937376 2.942146 3.937370 2.073817 2.073821 23 H 3.850937 3.065567 3.850970 2.072035 2.072036 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098007 1.799914 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 2.110221 0.703802 -0.725807 2 6 0 1.194363 1.364642 0.078517 3 6 0 1.194202 -1.364636 0.078656 4 6 0 2.110166 -0.703987 -0.725724 5 1 0 2.650264 1.244167 -1.500895 6 1 0 1.089577 2.444884 -0.011958 7 1 0 1.089368 -2.444887 -0.011650 8 1 0 2.650166 -1.244489 -1.500745 9 6 0 0.790817 -0.778996 1.416557 10 1 0 1.504782 -1.141893 2.168948 11 1 0 -0.183061 -1.183513 1.713368 12 6 0 0.790853 0.779198 1.416458 13 1 0 1.504777 1.142155 2.168862 14 1 0 -0.183027 1.183801 1.713151 15 6 0 -0.758481 -0.694657 -0.971728 16 1 0 -0.506416 -1.344658 -1.793012 17 6 0 -0.758507 0.694533 -0.971847 18 1 0 -0.506333 1.344448 -1.793160 19 8 0 -1.815495 1.147857 -0.186104 20 8 0 -1.815513 -1.147846 -0.185934 21 6 0 -2.403148 0.000051 0.418863 22 1 0 -2.198214 0.000136 1.498230 23 1 0 -3.486733 0.000051 0.241486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100667 1.0129550 0.9488513 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 650.5600296036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000345 0.000009 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668691 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000030864 0.000052385 0.000004080 2 6 0.000100606 -0.000009722 0.000022445 3 6 0.000106487 0.000010778 0.000023660 4 6 -0.000035057 -0.000052815 0.000005744 5 1 0.000004872 0.000004321 0.000008118 6 1 -0.000027375 -0.000005655 -0.000013697 7 1 -0.000028983 0.000005934 -0.000014506 8 1 0.000004743 -0.000004477 0.000007923 9 6 -0.000006428 -0.000002472 -0.000036767 10 1 0.000012150 -0.000000403 -0.000006301 11 1 0.000002758 0.000010052 0.000047013 12 6 -0.000006180 0.000002213 -0.000034713 13 1 0.000011871 0.000000269 -0.000006340 14 1 0.000003572 -0.000010166 0.000046232 15 6 -0.000057564 0.000130639 -0.000035749 16 1 0.000024052 -0.000017747 0.000032499 17 6 -0.000049926 -0.000130181 -0.000033012 18 1 0.000022375 0.000017882 0.000030927 19 8 0.000011690 0.000069715 -0.000020797 20 8 0.000012692 -0.000070001 -0.000020087 21 6 -0.000095278 -0.000000182 -0.000002672 22 1 0.000016724 -0.000000085 0.000010754 23 1 0.000003062 -0.000000284 -0.000014755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130639 RMS 0.000039356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049608 RMS 0.000012863 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16189 Eigenvalues --- 0.16905 0.18890 0.23024 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28222 0.29800 0.30385 Eigenvalues --- 0.30981 0.32063 0.33286 0.33983 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56736 -0.56603 0.16958 -0.16881 -0.14628 D82 R20 D73 D75 D2 1 0.14557 0.13202 0.11838 -0.11736 0.10483 RFO step: Lambda0=2.245620649D-07 Lambda=-9.75591841D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115519 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 -0.00004 0.00000 0.00024 0.00024 2.62038 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R5 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R6 4.37748 0.00004 0.00000 -0.00265 -0.00265 4.37483 R7 2.62017 -0.00004 0.00000 0.00012 0.00012 2.62028 R8 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R9 2.86321 -0.00001 0.00000 -0.00010 -0.00010 2.86311 R10 4.37713 0.00004 0.00000 -0.00067 -0.00067 4.37646 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R13 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R14 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R15 4.43508 0.00001 0.00000 0.00842 0.00842 4.44350 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R17 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R18 4.43512 0.00002 0.00000 0.00847 0.00847 4.44359 R19 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63220 0.00002 0.00000 -0.00005 -0.00005 2.63215 R22 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R23 2.63217 0.00002 0.00000 0.00015 0.00015 2.63232 R24 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R25 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06753 0.00000 0.00000 -0.00019 -0.00019 2.06734 A2 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A3 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A4 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A5 2.09903 0.00000 0.00000 -0.00044 -0.00044 2.09859 A6 1.72738 0.00000 0.00000 0.00015 0.00015 1.72753 A7 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01638 A8 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A9 1.63495 0.00000 0.00000 0.00113 0.00113 1.63608 A10 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A11 2.09900 0.00000 0.00000 -0.00023 -0.00023 2.09877 A12 1.72745 0.00000 0.00000 -0.00025 -0.00025 1.72721 A13 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A14 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A15 1.63503 0.00000 0.00000 0.00068 0.00068 1.63571 A16 2.06751 0.00000 0.00000 -0.00004 -0.00004 2.06746 A17 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A18 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A19 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A20 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A21 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A22 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A23 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A24 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A25 2.15583 0.00001 0.00000 0.00008 0.00007 2.15591 A26 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A27 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A28 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A29 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A30 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A31 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A32 2.15583 0.00001 0.00000 -0.00004 -0.00004 2.15579 A33 1.54473 -0.00002 0.00000 -0.00083 -0.00083 1.54390 A34 1.86429 0.00000 0.00000 -0.00016 -0.00016 1.86413 A35 1.86483 0.00000 0.00000 0.00068 0.00068 1.86551 A36 2.21844 0.00001 0.00000 0.00015 0.00015 2.21859 A37 1.99471 -0.00002 0.00000 -0.00010 -0.00010 1.99461 A38 1.90222 0.00002 0.00000 0.00020 0.00020 1.90242 A39 1.86421 0.00000 0.00000 0.00028 0.00028 1.86449 A40 1.54463 -0.00002 0.00000 -0.00019 -0.00019 1.54444 A41 1.86482 0.00000 0.00000 0.00078 0.00078 1.86560 A42 2.21849 0.00001 0.00000 -0.00018 -0.00018 2.21831 A43 1.90226 0.00002 0.00000 -0.00001 -0.00001 1.90224 A44 1.99475 -0.00002 0.00000 -0.00031 -0.00031 1.99444 A45 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86548 A46 1.86546 -0.00001 0.00000 -0.00001 -0.00002 1.86544 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A49 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A50 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A51 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91613 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05723 -0.00001 0.00000 -0.00238 -0.00237 1.05486 A54 1.82366 0.00001 0.00000 -0.00018 -0.00018 1.82349 A55 1.82365 0.00001 0.00000 -0.00007 -0.00007 1.82358 D1 -2.99685 0.00001 0.00000 0.00039 0.00039 -2.99646 D2 0.60010 0.00000 0.00000 0.00125 0.00125 0.60134 D3 -1.13877 0.00000 0.00000 -0.00007 -0.00006 -1.13883 D4 -0.09811 0.00001 0.00000 0.00032 0.00032 -0.09779 D5 -2.78436 0.00000 0.00000 0.00118 0.00118 -2.78318 D6 1.75996 0.00000 0.00000 -0.00013 -0.00013 1.75983 D7 0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00022 D8 2.90000 0.00000 0.00000 -0.00007 -0.00007 2.89993 D9 -2.89996 0.00000 0.00000 -0.00019 -0.00019 -2.90015 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.56839 0.00000 0.00000 -0.00133 -0.00133 -0.56973 D12 1.53709 0.00000 0.00000 -0.00169 -0.00169 1.53540 D13 -2.74902 0.00000 0.00000 -0.00158 -0.00158 -2.75060 D14 3.01256 -0.00001 0.00000 -0.00054 -0.00054 3.01202 D15 -1.16514 -0.00001 0.00000 -0.00089 -0.00089 -1.16603 D16 0.83193 -0.00001 0.00000 -0.00079 -0.00078 0.83115 D17 1.22260 0.00000 0.00000 -0.00056 -0.00056 1.22204 D18 -2.95510 0.00000 0.00000 -0.00091 -0.00091 -2.95602 D19 -0.95803 0.00000 0.00000 -0.00081 -0.00081 -0.95884 D20 0.98636 0.00000 0.00000 0.00018 0.00018 0.98654 D21 -1.25649 0.00000 0.00000 0.00038 0.00038 -1.25611 D22 3.02021 0.00002 0.00000 0.00068 0.00068 3.02090 D23 3.11367 0.00000 0.00000 0.00019 0.00019 3.11387 D24 0.87082 -0.00001 0.00000 0.00040 0.00040 0.87122 D25 -1.13566 0.00002 0.00000 0.00070 0.00070 -1.13497 D26 -1.13298 0.00000 0.00000 0.00035 0.00035 -1.13263 D27 2.90735 -0.00001 0.00000 0.00056 0.00056 2.90791 D28 0.90087 0.00002 0.00000 0.00085 0.00085 0.90173 D29 2.99690 -0.00001 0.00000 -0.00073 -0.00073 2.99618 D30 0.09822 -0.00001 0.00000 -0.00093 -0.00093 0.09729 D31 -0.60020 0.00000 0.00000 -0.00064 -0.00064 -0.60084 D32 2.78430 0.00000 0.00000 -0.00084 -0.00084 2.78346 D33 1.13879 0.00000 0.00000 -0.00004 -0.00004 1.13875 D34 -1.75990 0.00000 0.00000 -0.00024 -0.00024 -1.76014 D35 -1.53695 0.00000 0.00000 0.00081 0.00081 -1.53614 D36 2.74916 0.00000 0.00000 0.00072 0.00072 2.74988 D37 0.56853 0.00000 0.00000 0.00048 0.00048 0.56901 D38 1.16512 0.00001 0.00000 0.00093 0.00093 1.16605 D39 -0.83195 0.00001 0.00000 0.00084 0.00084 -0.83112 D40 -3.01258 0.00001 0.00000 0.00059 0.00059 -3.01199 D41 2.95512 0.00000 0.00000 0.00073 0.00073 2.95585 D42 0.95805 0.00000 0.00000 0.00064 0.00064 0.95868 D43 -1.22258 0.00000 0.00000 0.00039 0.00039 -1.22219 D44 1.25646 0.00000 0.00000 -0.00026 -0.00026 1.25620 D45 -0.98639 0.00000 0.00000 -0.00008 -0.00008 -0.98647 D46 -3.02024 -0.00002 0.00000 -0.00056 -0.00056 -3.02080 D47 -0.87085 0.00001 0.00000 -0.00023 -0.00023 -0.87108 D48 -3.11370 0.00000 0.00000 -0.00005 -0.00005 -3.11375 D49 1.13563 -0.00002 0.00000 -0.00053 -0.00053 1.13510 D50 -2.90738 0.00001 0.00000 -0.00039 -0.00039 -2.90777 D51 1.13295 0.00000 0.00000 -0.00020 -0.00020 1.13275 D52 -0.90090 -0.00002 0.00000 -0.00068 -0.00068 -0.90159 D53 -1.77395 0.00001 0.00000 0.00294 0.00294 -1.77101 D54 2.48953 0.00001 0.00000 0.00294 0.00294 2.49247 D55 0.41739 0.00001 0.00000 0.00321 0.00321 0.42060 D56 -0.00007 0.00000 0.00000 0.00046 0.00046 0.00039 D57 -2.08961 0.00001 0.00000 0.00093 0.00093 -2.08869 D58 2.15938 0.00001 0.00000 0.00114 0.00114 2.16052 D59 2.08946 -0.00001 0.00000 0.00007 0.00007 2.08953 D60 -0.00008 0.00000 0.00000 0.00053 0.00053 0.00045 D61 -2.03428 0.00000 0.00000 0.00075 0.00075 -2.03353 D62 -2.15952 -0.00001 0.00000 -0.00020 -0.00020 -2.15972 D63 2.03413 0.00000 0.00000 0.00026 0.00026 2.03439 D64 -0.00007 0.00000 0.00000 0.00047 0.00047 0.00040 D65 -0.45141 -0.00001 0.00000 -0.00344 -0.00344 -0.45485 D66 1.27087 -0.00001 0.00000 -0.00384 -0.00384 1.26702 D67 1.77407 -0.00001 0.00000 -0.00364 -0.00364 1.77042 D68 -0.41728 -0.00001 0.00000 -0.00394 -0.00394 -0.42121 D69 -2.48941 -0.00001 0.00000 -0.00370 -0.00370 -2.49311 D70 0.45136 0.00001 0.00000 0.00376 0.00376 0.45512 D71 -1.27094 0.00001 0.00000 0.00435 0.00434 -1.26659 D72 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D73 1.76636 -0.00002 0.00000 -0.00013 -0.00013 1.76623 D74 -2.00881 -0.00001 0.00000 -0.00108 -0.00108 -2.00989 D75 -1.76653 0.00002 0.00000 0.00115 0.00115 -1.76538 D76 -0.00018 0.00000 0.00000 0.00105 0.00105 0.00088 D77 2.50783 0.00001 0.00000 0.00010 0.00010 2.50793 D78 2.00887 0.00001 0.00000 0.00078 0.00078 2.00965 D79 -2.50796 -0.00001 0.00000 0.00068 0.00068 -2.50728 D80 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00023 D81 1.90937 0.00001 0.00000 0.00110 0.00110 1.91047 D82 -2.69603 -0.00002 0.00000 0.00043 0.00043 -2.69560 D83 -0.09914 0.00000 0.00000 0.00083 0.00083 -0.09831 D84 -1.90936 -0.00001 0.00000 -0.00113 -0.00113 -1.91049 D85 0.09907 0.00000 0.00000 -0.00040 -0.00040 0.09867 D86 2.69616 0.00002 0.00000 -0.00118 -0.00118 2.69497 D87 -0.15867 0.00000 0.00000 0.00092 0.00092 -0.15775 D88 1.92711 -0.00002 0.00000 0.00074 0.00074 1.92785 D89 -2.24122 0.00000 0.00000 0.00097 0.00097 -2.24025 D90 0.15869 0.00000 0.00000 -0.00108 -0.00108 0.15761 D91 -1.92708 0.00002 0.00000 -0.00095 -0.00094 -1.92802 D92 2.24125 0.00000 0.00000 -0.00111 -0.00111 2.24014 D93 -1.57736 0.00001 0.00000 0.00133 0.00132 -1.57604 D94 -0.48154 0.00001 0.00000 -0.00120 -0.00120 -0.48274 D95 0.48154 -0.00001 0.00000 0.00122 0.00122 0.48275 D96 1.57735 -0.00001 0.00000 -0.00131 -0.00130 1.57605 D97 2.59369 0.00000 0.00000 0.00122 0.00122 2.59491 D98 -2.59368 0.00000 0.00000 -0.00130 -0.00130 -2.59498 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006376 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-3.755117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118315 0.703896 -0.657169 2 6 0 1.175836 1.364450 0.116260 3 6 0 1.176327 -1.364602 0.116544 4 6 0 2.118431 -0.703860 -0.657087 5 1 0 2.683797 1.244419 -1.413776 6 1 0 1.073508 2.444622 0.022279 7 1 0 1.074027 -2.444766 0.022478 8 1 0 2.684009 -1.244363 -1.413643 9 6 0 0.729609 -0.779132 1.440621 10 1 0 1.419064 -1.141923 2.215608 11 1 0 -0.253300 -1.183546 1.706246 12 6 0 0.729619 0.779026 1.440570 13 1 0 1.419423 1.141866 2.215214 14 1 0 -0.253173 1.183454 1.706566 15 6 0 -0.739922 -0.694554 -0.998141 16 1 0 -0.459808 -1.344583 -1.810231 17 6 0 -0.739691 0.694663 -0.998032 18 1 0 -0.460008 1.344504 -1.810448 19 8 0 -1.823087 1.148069 -0.249016 20 8 0 -1.823163 -1.147917 -0.249048 21 6 0 -2.431828 0.000108 0.334804 22 1 0 -2.264926 0.000057 1.420711 23 1 0 -3.508462 0.000124 0.119245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386648 0.000000 3 C 2.400970 2.729052 0.000000 4 C 1.407756 2.400929 1.386595 0.000000 5 H 1.088296 2.151596 3.379546 2.165181 0.000000 6 H 2.140887 1.089070 3.811777 3.386199 2.468962 7 H 3.386226 3.811730 1.089067 2.140874 4.273671 8 H 2.165174 3.379512 2.151520 1.088301 2.488782 9 C 2.920377 2.558905 1.515094 2.516917 4.007642 10 H 3.485520 3.278464 2.124753 2.988878 4.524003 11 H 3.843531 3.326074 2.145639 3.382388 4.925047 12 C 2.516869 1.515133 2.558854 2.920260 3.490372 13 H 2.988453 2.124732 3.278093 3.485030 3.844311 14 H 3.382481 2.145670 3.326293 3.843607 4.285562 15 C 3.200226 3.025148 2.315923 2.878643 3.956541 16 H 3.488917 3.704803 2.527805 2.896133 4.091743 17 C 2.878276 2.315060 3.025554 3.200151 3.492183 18 H 2.896235 2.527565 3.705421 3.489181 3.170311 19 O 3.987295 3.028826 3.929838 4.373982 4.655958 20 O 4.373903 3.929305 3.029447 3.987461 5.233790 21 C 4.709897 3.863215 3.863787 4.710019 5.547563 22 H 4.901610 3.924539 3.924967 4.901690 5.837175 23 H 5.723525 4.878939 4.879522 5.723654 6.499423 6 7 8 9 10 6 H 0.000000 7 H 4.889388 0.000000 8 H 4.273663 2.468897 0.000000 9 C 3.538721 2.214518 3.490408 0.000000 10 H 4.218223 2.574154 3.844743 1.098895 0.000000 11 H 4.214234 2.487478 4.285463 1.095544 1.748709 12 C 2.214502 3.538706 4.007528 1.558158 2.183132 13 H 2.574062 4.217976 4.523481 2.183134 2.283790 14 H 2.487458 4.214450 4.925144 2.210957 2.909103 15 C 3.766194 2.719433 3.492598 2.848550 3.897377 16 H 4.479646 2.630945 3.170318 3.507490 4.447315 17 C 2.718654 3.766567 3.956549 3.205923 4.284945 18 H 2.630745 4.480117 4.092008 4.061338 5.091400 19 O 3.185108 4.623358 5.233928 3.617351 4.672256 20 O 4.622841 3.185790 4.656199 3.083444 4.072665 21 C 4.284939 4.285554 5.547753 3.438711 4.435204 22 H 4.367683 4.368160 5.837304 3.094313 3.937990 23 H 5.194172 5.194811 6.499631 4.507163 5.475356 11 12 13 14 15 11 H 0.000000 12 C 2.210974 0.000000 13 H 2.909397 1.098888 0.000000 14 H 2.367000 1.095535 1.748722 0.000000 15 C 2.790990 3.205979 4.284958 3.328556 0.000000 16 H 3.526214 4.061054 5.090987 4.336073 1.077261 17 C 3.328268 2.848292 3.897013 2.791141 1.389217 18 H 4.336001 3.507719 4.447390 3.526770 2.212680 19 O 3.423990 3.083375 4.072633 2.508024 2.264883 20 O 2.507771 3.617266 4.672265 3.424118 1.392871 21 C 2.833351 3.438631 4.435278 2.833475 2.263149 22 H 2.351401 3.094267 3.938196 2.351445 2.942613 23 H 3.809951 4.507097 5.475465 3.810088 3.065281 16 17 18 19 20 16 H 0.000000 17 C 2.212810 0.000000 18 H 2.689088 1.077282 0.000000 19 O 3.241795 1.392964 2.081979 0.000000 20 O 2.081996 2.264948 3.241655 2.295986 0.000000 21 C 3.209085 2.263225 3.208984 1.424510 1.424540 22 H 3.937702 2.942642 3.937722 2.073920 2.073908 23 H 3.850377 3.065418 3.850214 2.072170 2.072165 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800054 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 2.109451 0.704297 -0.726612 2 6 0 1.193631 1.364508 0.078487 3 6 0 1.194353 -1.364543 0.077844 4 6 0 2.109684 -0.703459 -0.727004 5 1 0 2.648962 1.245122 -1.501742 6 1 0 1.088093 2.444702 -0.011618 7 1 0 1.089016 -2.444686 -0.013066 8 1 0 2.649382 -1.243660 -1.502445 9 6 0 0.792649 -0.779553 1.416474 10 1 0 1.507964 -1.142536 2.167566 11 1 0 -0.180676 -1.184145 1.715074 12 6 0 0.792531 0.778606 1.416943 13 1 0 1.508123 1.141254 2.167921 14 1 0 -0.180730 1.182855 1.716178 15 6 0 -0.758574 -0.694305 -0.971135 16 1 0 -0.506048 -1.344040 -1.792454 17 6 0 -0.758452 0.694912 -0.970570 18 1 0 -0.506473 1.345047 -1.791768 19 8 0 -1.815917 1.147970 -0.185171 20 8 0 -1.815809 -1.148016 -0.185965 21 6 0 -2.404461 -0.000240 0.418531 22 1 0 -2.200908 -0.000634 1.498169 23 1 0 -3.487773 -0.000253 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126941 0.9486282 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 650.5227837718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000190 -0.000046 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668961 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 -0.000009303 -0.000009624 -0.000001082 2 6 0.000001229 -0.000012415 0.000001600 3 6 -0.000025577 0.000005565 -0.000005497 4 6 0.000012668 0.000012923 -0.000006293 5 1 -0.000000544 -0.000000485 -0.000001483 6 1 -0.000001204 -0.000000368 -0.000006208 7 1 0.000006182 -0.000001030 -0.000001683 8 1 0.000000382 0.000001219 -0.000000470 9 6 0.000007101 -0.000004915 0.000016111 10 1 -0.000003641 0.000001596 0.000000741 11 1 -0.000007225 -0.000004927 -0.000010281 12 6 0.000006443 0.000006848 0.000007562 13 1 -0.000003183 -0.000001060 0.000001646 14 1 -0.000011133 0.000005522 -0.000007937 15 6 0.000022178 -0.000031303 0.000021092 16 1 -0.000007387 -0.000002001 -0.000005749 17 6 -0.000016871 0.000028437 0.000007995 18 1 0.000002127 0.000002016 0.000002612 19 8 -0.000009849 -0.000050743 0.000018365 20 8 -0.000018218 0.000052197 0.000015548 21 6 0.000044432 0.000001169 -0.000039310 22 1 0.000010276 -0.000000062 -0.000003930 23 1 0.000001117 0.000001442 -0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052197 RMS 0.000015018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044535 RMS 0.000006173 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00054 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16201 Eigenvalues --- 0.16906 0.18891 0.23006 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28223 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33982 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56666 -0.56346 0.17226 -0.17094 -0.14898 D82 R20 D73 D75 D2 1 0.14773 0.13151 0.11638 -0.11481 0.10631 RFO step: Lambda0=1.088430288D-08 Lambda=-1.08066279D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039764 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.00000 0.00000 -0.00019 -0.00019 2.62020 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R4 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R5 2.86319 0.00000 0.00000 -0.00010 -0.00010 2.86309 R6 4.37483 -0.00001 0.00000 0.00276 0.00275 4.37759 R7 2.62028 0.00001 0.00000 0.00012 0.00012 2.62040 R8 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R9 2.86311 0.00000 0.00000 0.00013 0.00013 2.86324 R10 4.37646 -0.00001 0.00000 -0.00230 -0.00230 4.37415 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R12 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R13 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44350 0.00000 0.00000 -0.00116 -0.00116 4.44234 R16 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R17 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R18 4.44359 -0.00001 0.00000 -0.00144 -0.00144 4.44215 R19 2.03573 0.00000 0.00000 0.00006 0.00006 2.03579 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R21 2.63215 -0.00001 0.00000 0.00023 0.00023 2.63238 R22 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03570 R23 2.63232 -0.00002 0.00000 -0.00031 -0.00031 2.63201 R24 2.69193 -0.00004 0.00000 -0.00008 -0.00008 2.69185 R25 2.69199 -0.00004 0.00000 -0.00026 -0.00026 2.69173 R26 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A1 2.06734 0.00000 0.00000 0.00019 0.00019 2.06754 A2 2.09941 0.00000 0.00000 -0.00009 -0.00009 2.09933 A3 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A4 2.08083 0.00000 0.00000 0.00005 0.00005 2.08088 A5 2.09859 0.00000 0.00000 0.00036 0.00036 2.09895 A6 1.72753 0.00000 0.00000 -0.00053 -0.00053 1.72700 A7 2.01638 0.00000 0.00000 0.00014 0.00014 2.01651 A8 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A9 1.63608 0.00000 0.00000 -0.00067 -0.00067 1.63541 A10 2.08089 0.00000 0.00000 -0.00013 -0.00013 2.08076 A11 2.09877 0.00000 0.00000 -0.00019 -0.00019 2.09858 A12 1.72721 0.00000 0.00000 0.00048 0.00048 1.72769 A13 2.01646 0.00000 0.00000 -0.00011 -0.00011 2.01635 A14 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A15 1.63571 0.00000 0.00000 0.00046 0.00046 1.63617 A16 2.06746 0.00000 0.00000 -0.00018 -0.00018 2.06728 A17 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A18 2.09936 0.00000 0.00000 0.00008 0.00008 2.09944 A19 1.87944 0.00000 0.00000 -0.00006 -0.00006 1.87938 A20 1.91110 -0.00001 0.00000 -0.00007 -0.00007 1.91103 A21 1.96752 0.00000 0.00000 0.00003 0.00003 1.96754 A22 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A23 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A24 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A25 2.15591 -0.00001 0.00000 -0.00024 -0.00024 2.15567 A26 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96749 A27 1.87937 0.00000 0.00000 0.00015 0.00015 1.87952 A28 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A29 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A30 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A31 1.84427 0.00000 0.00000 -0.00005 -0.00005 1.84422 A32 2.15579 -0.00001 0.00000 0.00013 0.00012 2.15591 A33 1.54390 0.00000 0.00000 0.00081 0.00081 1.54471 A34 1.86413 0.00000 0.00000 0.00055 0.00055 1.86468 A35 1.86551 0.00001 0.00000 0.00012 0.00012 1.86563 A36 2.21859 0.00000 0.00000 -0.00035 -0.00035 2.21824 A37 1.99461 0.00000 0.00000 -0.00027 -0.00027 1.99435 A38 1.90242 -0.00001 0.00000 -0.00031 -0.00031 1.90210 A39 1.86449 0.00000 0.00000 -0.00058 -0.00058 1.86391 A40 1.54444 0.00000 0.00000 -0.00086 -0.00086 1.54358 A41 1.86560 0.00001 0.00000 -0.00015 -0.00015 1.86545 A42 2.21831 0.00000 0.00000 0.00050 0.00050 2.21881 A43 1.90224 -0.00001 0.00000 0.00023 0.00023 1.90247 A44 1.99444 0.00000 0.00000 0.00028 0.00027 1.99471 A45 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86543 A46 1.86544 0.00001 0.00000 0.00006 0.00006 1.86550 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91793 0.00000 0.00000 -0.00010 -0.00010 1.91783 A49 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91611 A50 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A51 1.91613 0.00000 0.00000 0.00007 0.00007 1.91620 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05486 0.00001 0.00000 0.00037 0.00037 1.05523 A54 1.82349 0.00000 0.00000 0.00031 0.00031 1.82379 A55 1.82358 0.00000 0.00000 0.00002 0.00002 1.82360 D1 -2.99646 0.00000 0.00000 0.00045 0.00045 -2.99601 D2 0.60134 0.00000 0.00000 -0.00093 -0.00093 0.60041 D3 -1.13883 0.00000 0.00000 0.00009 0.00009 -1.13874 D4 -0.09779 0.00000 0.00000 0.00080 0.00080 -0.09699 D5 -2.78318 0.00000 0.00000 -0.00058 -0.00058 -2.78375 D6 1.75983 0.00000 0.00000 0.00045 0.00045 1.76028 D7 -0.00022 0.00000 0.00000 0.00068 0.00068 0.00046 D8 2.89993 0.00000 0.00000 0.00035 0.00035 2.90028 D9 -2.90015 0.00000 0.00000 0.00033 0.00033 -2.89982 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.56973 0.00000 0.00000 0.00126 0.00126 -0.56847 D12 1.53540 0.00000 0.00000 0.00132 0.00132 1.53672 D13 -2.75060 0.00000 0.00000 0.00130 0.00130 -2.74930 D14 3.01202 0.00000 0.00000 -0.00005 -0.00005 3.01197 D15 -1.16603 0.00000 0.00000 0.00001 0.00001 -1.16602 D16 0.83115 0.00000 0.00000 -0.00001 -0.00001 0.83114 D17 1.22204 0.00000 0.00000 0.00029 0.00029 1.22233 D18 -2.95602 0.00000 0.00000 0.00036 0.00036 -2.95566 D19 -0.95884 0.00000 0.00000 0.00034 0.00034 -0.95850 D20 0.98654 0.00000 0.00000 -0.00011 -0.00011 0.98644 D21 -1.25611 0.00000 0.00000 -0.00021 -0.00021 -1.25631 D22 3.02090 0.00000 0.00000 -0.00020 -0.00020 3.02070 D23 3.11387 0.00000 0.00000 -0.00022 -0.00022 3.11365 D24 0.87122 0.00000 0.00000 -0.00032 -0.00032 0.87090 D25 -1.13497 -0.00001 0.00000 -0.00031 -0.00031 -1.13528 D26 -1.13263 0.00000 0.00000 -0.00023 -0.00023 -1.13286 D27 2.90791 -0.00001 0.00000 -0.00033 -0.00033 2.90758 D28 0.90173 -0.00001 0.00000 -0.00033 -0.00033 0.90140 D29 2.99618 0.00000 0.00000 0.00043 0.00043 2.99661 D30 0.09729 0.00000 0.00000 0.00077 0.00077 0.09806 D31 -0.60084 0.00000 0.00000 -0.00064 -0.00064 -0.60148 D32 2.78346 0.00000 0.00000 -0.00030 -0.00030 2.78316 D33 1.13875 0.00000 0.00000 0.00016 0.00016 1.13891 D34 -1.76014 0.00000 0.00000 0.00050 0.00050 -1.75964 D35 -1.53614 0.00000 0.00000 0.00097 0.00097 -1.53517 D36 2.74988 0.00000 0.00000 0.00094 0.00094 2.75082 D37 0.56901 0.00000 0.00000 0.00097 0.00097 0.56998 D38 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D39 -0.83112 0.00000 0.00000 -0.00010 -0.00010 -0.83121 D40 -3.01199 0.00000 0.00000 -0.00007 -0.00007 -3.01205 D41 2.95585 0.00000 0.00000 0.00015 0.00015 2.95600 D42 0.95868 0.00000 0.00000 0.00013 0.00013 0.95881 D43 -1.22219 0.00000 0.00000 0.00016 0.00016 -1.22203 D44 1.25620 0.00000 0.00000 -0.00008 -0.00008 1.25612 D45 -0.98647 0.00000 0.00000 -0.00012 -0.00012 -0.98659 D46 -3.02080 0.00001 0.00000 -0.00009 -0.00009 -3.02089 D47 -0.87108 0.00000 0.00000 -0.00010 -0.00010 -0.87118 D48 -3.11375 0.00000 0.00000 -0.00014 -0.00014 -3.11389 D49 1.13510 0.00001 0.00000 -0.00010 -0.00010 1.13500 D50 -2.90777 0.00000 0.00000 -0.00009 -0.00009 -2.90786 D51 1.13275 0.00000 0.00000 -0.00013 -0.00013 1.13262 D52 -0.90159 0.00001 0.00000 -0.00010 -0.00010 -0.90168 D53 -1.77101 0.00000 0.00000 0.00054 0.00054 -1.77047 D54 2.49247 0.00000 0.00000 0.00059 0.00059 2.49306 D55 0.42060 0.00000 0.00000 0.00052 0.00052 0.42113 D56 0.00039 0.00000 0.00000 -0.00120 -0.00120 -0.00082 D57 -2.08869 0.00000 0.00000 -0.00136 -0.00136 -2.09005 D58 2.16052 -0.00001 0.00000 -0.00132 -0.00132 2.15919 D59 2.08953 0.00000 0.00000 -0.00124 -0.00124 2.08828 D60 0.00045 0.00000 0.00000 -0.00140 -0.00140 -0.00095 D61 -2.03353 0.00000 0.00000 -0.00136 -0.00136 -2.03489 D62 -2.15972 0.00001 0.00000 -0.00113 -0.00113 -2.16086 D63 2.03439 0.00000 0.00000 -0.00129 -0.00129 2.03310 D64 0.00040 0.00000 0.00000 -0.00125 -0.00125 -0.00085 D65 -0.45485 0.00000 0.00000 -0.00001 -0.00001 -0.45486 D66 1.26702 0.00000 0.00000 -0.00008 -0.00008 1.26695 D67 1.77042 0.00000 0.00000 0.00127 0.00127 1.77169 D68 -0.42121 0.00000 0.00000 0.00136 0.00136 -0.41985 D69 -2.49311 0.00000 0.00000 0.00138 0.00138 -2.49173 D70 0.45512 0.00000 0.00000 -0.00083 -0.00083 0.45430 D71 -1.26659 0.00000 0.00000 -0.00124 -0.00124 -1.26783 D72 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D73 1.76623 0.00000 0.00000 -0.00134 -0.00134 1.76489 D74 -2.00989 0.00000 0.00000 0.00042 0.00042 -2.00947 D75 -1.76538 0.00000 0.00000 -0.00132 -0.00132 -1.76670 D76 0.00088 0.00000 0.00000 -0.00272 -0.00272 -0.00185 D77 2.50793 -0.00001 0.00000 -0.00096 -0.00096 2.50698 D78 2.00965 0.00001 0.00000 0.00033 0.00033 2.00998 D79 -2.50728 0.00000 0.00000 -0.00107 -0.00107 -2.50835 D80 -0.00023 0.00000 0.00000 0.00069 0.00069 0.00047 D81 1.91047 0.00000 0.00000 -0.00018 -0.00018 1.91029 D82 -2.69560 0.00001 0.00000 0.00072 0.00072 -2.69488 D83 -0.09831 0.00000 0.00000 -0.00073 -0.00073 -0.09903 D84 -1.91049 0.00000 0.00000 0.00026 0.00026 -1.91023 D85 0.09867 0.00000 0.00000 -0.00038 -0.00038 0.09828 D86 2.69497 0.00000 0.00000 0.00123 0.00123 2.69620 D87 -0.15775 0.00000 0.00000 -0.00007 -0.00007 -0.15782 D88 1.92785 0.00000 0.00000 -0.00003 -0.00003 1.92782 D89 -2.24025 0.00000 0.00000 -0.00013 -0.00013 -2.24038 D90 0.15761 0.00000 0.00000 0.00050 0.00050 0.15810 D91 -1.92802 0.00000 0.00000 0.00056 0.00056 -1.92746 D92 2.24014 0.00000 0.00000 0.00047 0.00047 2.24061 D93 -1.57604 -0.00001 0.00000 -0.00025 -0.00025 -1.57629 D94 -0.48274 0.00000 0.00000 0.00019 0.00019 -0.48255 D95 0.48275 0.00000 0.00000 -0.00024 -0.00024 0.48251 D96 1.57605 0.00001 0.00000 0.00020 0.00020 1.57625 D97 2.59491 0.00000 0.00000 -0.00011 -0.00011 2.59480 D98 -2.59498 0.00000 0.00000 0.00033 0.00033 -2.59465 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-4.859095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3159 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,22) 2.3514 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,22) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,19) 1.393 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.45 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2876 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7797 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2227 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.2405 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9802 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.5299 -DE/DX = 0.0 ! ! A8 A(6,2,17) 99.6526 -DE/DX = 0.0 ! ! A9 A(12,2,17) 93.7403 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.226 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.2506 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.9616 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.5344 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.6519 -DE/DX = 0.0 ! ! A15 A(9,3,15) 93.7193 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4569 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7787 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.2845 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.6839 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.4981 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.7303 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6666 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2785 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6637 -DE/DX = 0.0 ! ! A25 A(9,11,22) 123.5243 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7316 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.6801 -DE/DX = 0.0 ! ! A28 A(2,12,14) 109.4985 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2791 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.663 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,14,22) 123.5176 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.459 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8069 -DE/DX = 0.0 ! ! A35 A(3,15,20) 106.8859 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1156 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2829 -DE/DX = 0.0 ! ! A38 A(17,15,20) 109.0004 -DE/DX = 0.0 ! ! A39 A(2,17,15) 106.8276 -DE/DX = 0.0 ! ! A40 A(2,17,18) 88.4898 -DE/DX = 0.0 ! ! A41 A(2,17,19) 106.8909 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.0999 -DE/DX = 0.0 ! ! A43 A(15,17,19) 108.9904 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.2729 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.884 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8891 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7884 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.886 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7859 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A53 A(11,22,14) 60.4388 -DE/DX = 0.0 ! ! A54 A(11,22,21) 104.478 -DE/DX = 0.0 ! ! A55 A(14,22,21) 104.4834 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.6845 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.4545 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.2503 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.6032 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.4642 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 100.831 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0125 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.1538 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1664 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.643 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 87.972 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -157.598 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 172.5763 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -66.8087 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 47.6213 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 70.0177 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -169.3673 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -54.9373 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 56.5248 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -71.9696 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 173.0846 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) 178.4114 -DE/DX = 0.0 ! ! D24 D(6,2,17,18) 49.917 -DE/DX = 0.0 ! ! D25 D(6,2,17,19) -65.0288 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -64.8948 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 166.6109 -DE/DX = 0.0 ! ! D28 D(12,2,17,19) 51.6651 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.6682 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.5741 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -34.4254 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 159.4805 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 65.2456 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -100.8485 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -88.0144 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 157.5564 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.6017 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 66.8097 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -47.6194 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -172.5741 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 169.3577 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 54.9285 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -70.0262 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 71.9751 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -56.5204 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -173.0791 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -49.9092 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) -178.4047 -DE/DX = 0.0 ! ! D49 D(7,3,15,20) 65.0366 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) -166.603 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 64.9016 -DE/DX = 0.0 ! ! D52 D(9,3,15,20) -51.6572 -DE/DX = 0.0 ! ! D53 D(3,9,11,22) -101.4714 -DE/DX = 0.0 ! ! D54 D(10,9,11,22) 142.8079 -DE/DX = 0.0 ! ! D55 D(12,9,11,22) 24.0988 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) 0.0223 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -119.6729 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 123.7884 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 119.7211 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0259 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5128 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -123.7429 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5619 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0232 -DE/DX = 0.0 ! ! D65 D(9,11,22,14) -26.0611 -DE/DX = 0.0 ! ! D66 D(9,11,22,21) 72.5952 -DE/DX = 0.0 ! ! D67 D(2,12,14,22) 101.4379 -DE/DX = 0.0 ! ! D68 D(9,12,14,22) -24.1338 -DE/DX = 0.0 ! ! D69 D(13,12,14,22) -142.8446 -DE/DX = 0.0 ! ! D70 D(12,14,22,11) 26.0766 -DE/DX = 0.0 ! ! D71 D(12,14,22,21) -72.5705 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0011 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) 101.1977 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) -115.1584 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -101.1487 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0501 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) 143.694 -DE/DX = 0.0 ! ! D78 D(20,15,17,2) 115.1443 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) -143.6568 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0129 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) 109.462 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) -154.4465 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) -5.6325 -DE/DX = 0.0 ! ! D84 D(2,17,19,21) -109.4632 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) 5.6531 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) 154.4107 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) -9.0382 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 110.4575 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -128.3569 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) 9.0303 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -110.4675 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 128.3506 -DE/DX = 0.0 ! ! D93 D(19,21,22,11) -90.3002 -DE/DX = 0.0 ! ! D94 D(19,21,22,14) -27.659 -DE/DX = 0.0 ! ! D95 D(20,21,22,11) 27.6597 -DE/DX = 0.0 ! ! D96 D(20,21,22,14) 90.3009 -DE/DX = 0.0 ! ! D97 D(23,21,22,11) 148.6772 -DE/DX = 0.0 ! ! D98 D(23,21,22,14) -148.6816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118315 0.703896 -0.657169 2 6 0 1.175836 1.364450 0.116260 3 6 0 1.176327 -1.364602 0.116544 4 6 0 2.118431 -0.703860 -0.657087 5 1 0 2.683797 1.244419 -1.413776 6 1 0 1.073508 2.444622 0.022279 7 1 0 1.074027 -2.444766 0.022478 8 1 0 2.684009 -1.244363 -1.413643 9 6 0 0.729609 -0.779132 1.440621 10 1 0 1.419064 -1.141923 2.215608 11 1 0 -0.253300 -1.183546 1.706246 12 6 0 0.729619 0.779026 1.440570 13 1 0 1.419423 1.141866 2.215214 14 1 0 -0.253173 1.183454 1.706566 15 6 0 -0.739922 -0.694554 -0.998141 16 1 0 -0.459808 -1.344583 -1.810231 17 6 0 -0.739691 0.694663 -0.998032 18 1 0 -0.460008 1.344504 -1.810448 19 8 0 -1.823087 1.148069 -0.249016 20 8 0 -1.823163 -1.147917 -0.249048 21 6 0 -2.431828 0.000108 0.334804 22 1 0 -2.264926 0.000057 1.420711 23 1 0 -3.508462 0.000124 0.119245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386648 0.000000 3 C 2.400970 2.729052 0.000000 4 C 1.407756 2.400929 1.386595 0.000000 5 H 1.088296 2.151596 3.379546 2.165181 0.000000 6 H 2.140887 1.089070 3.811777 3.386199 2.468962 7 H 3.386226 3.811730 1.089067 2.140874 4.273671 8 H 2.165174 3.379512 2.151520 1.088301 2.488782 9 C 2.920377 2.558905 1.515094 2.516917 4.007642 10 H 3.485520 3.278464 2.124753 2.988878 4.524003 11 H 3.843531 3.326074 2.145639 3.382388 4.925047 12 C 2.516869 1.515133 2.558854 2.920260 3.490372 13 H 2.988453 2.124732 3.278093 3.485030 3.844311 14 H 3.382481 2.145670 3.326293 3.843607 4.285562 15 C 3.200226 3.025148 2.315923 2.878643 3.956541 16 H 3.488917 3.704803 2.527805 2.896133 4.091743 17 C 2.878276 2.315060 3.025554 3.200151 3.492183 18 H 2.896235 2.527565 3.705421 3.489181 3.170311 19 O 3.987295 3.028826 3.929838 4.373982 4.655958 20 O 4.373903 3.929305 3.029447 3.987461 5.233790 21 C 4.709897 3.863215 3.863787 4.710019 5.547563 22 H 4.901610 3.924539 3.924967 4.901690 5.837175 23 H 5.723525 4.878939 4.879522 5.723654 6.499423 6 7 8 9 10 6 H 0.000000 7 H 4.889388 0.000000 8 H 4.273663 2.468897 0.000000 9 C 3.538721 2.214518 3.490408 0.000000 10 H 4.218223 2.574154 3.844743 1.098895 0.000000 11 H 4.214234 2.487478 4.285463 1.095544 1.748709 12 C 2.214502 3.538706 4.007528 1.558158 2.183132 13 H 2.574062 4.217976 4.523481 2.183134 2.283790 14 H 2.487458 4.214450 4.925144 2.210957 2.909103 15 C 3.766194 2.719433 3.492598 2.848550 3.897377 16 H 4.479646 2.630945 3.170318 3.507490 4.447315 17 C 2.718654 3.766567 3.956549 3.205923 4.284945 18 H 2.630745 4.480117 4.092008 4.061338 5.091400 19 O 3.185108 4.623358 5.233928 3.617351 4.672256 20 O 4.622841 3.185790 4.656199 3.083444 4.072665 21 C 4.284939 4.285554 5.547753 3.438711 4.435204 22 H 4.367683 4.368160 5.837304 3.094313 3.937990 23 H 5.194172 5.194811 6.499631 4.507163 5.475356 11 12 13 14 15 11 H 0.000000 12 C 2.210974 0.000000 13 H 2.909397 1.098888 0.000000 14 H 2.367000 1.095535 1.748722 0.000000 15 C 2.790990 3.205979 4.284958 3.328556 0.000000 16 H 3.526214 4.061054 5.090987 4.336073 1.077261 17 C 3.328268 2.848292 3.897013 2.791141 1.389217 18 H 4.336001 3.507719 4.447390 3.526770 2.212680 19 O 3.423990 3.083375 4.072633 2.508024 2.264883 20 O 2.507771 3.617266 4.672265 3.424118 1.392871 21 C 2.833351 3.438631 4.435278 2.833475 2.263149 22 H 2.351401 3.094267 3.938196 2.351445 2.942613 23 H 3.809951 4.507097 5.475465 3.810088 3.065281 16 17 18 19 20 16 H 0.000000 17 C 2.212810 0.000000 18 H 2.689088 1.077282 0.000000 19 O 3.241795 1.392964 2.081979 0.000000 20 O 2.081996 2.264948 3.241655 2.295986 0.000000 21 C 3.209085 2.263225 3.208984 1.424510 1.424540 22 H 3.937702 2.942642 3.937722 2.073920 2.073908 23 H 3.850377 3.065418 3.850214 2.072170 2.072165 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800054 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 2.109451 0.704297 -0.726612 2 6 0 1.193631 1.364508 0.078487 3 6 0 1.194353 -1.364543 0.077844 4 6 0 2.109684 -0.703459 -0.727004 5 1 0 2.648962 1.245122 -1.501742 6 1 0 1.088093 2.444702 -0.011618 7 1 0 1.089016 -2.444686 -0.013066 8 1 0 2.649382 -1.243660 -1.502445 9 6 0 0.792649 -0.779553 1.416474 10 1 0 1.507964 -1.142536 2.167566 11 1 0 -0.180676 -1.184145 1.715074 12 6 0 0.792531 0.778606 1.416943 13 1 0 1.508123 1.141254 2.167921 14 1 0 -0.180730 1.182855 1.716178 15 6 0 -0.758574 -0.694305 -0.971135 16 1 0 -0.506048 -1.344040 -1.792454 17 6 0 -0.758452 0.694912 -0.970570 18 1 0 -0.506473 1.345047 -1.791768 19 8 0 -1.815917 1.147970 -0.185171 20 8 0 -1.815809 -1.148016 -0.185965 21 6 0 -2.404461 -0.000240 0.418531 22 1 0 -2.200908 -0.000634 1.498169 23 1 0 -3.487773 -0.000253 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126941 0.9486282 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906406 0.553302 -0.043960 0.509959 0.367135 -0.042416 2 C 0.553302 4.999346 -0.022705 -0.043940 -0.052128 0.361914 3 C -0.043960 -0.022705 4.999234 0.553442 0.006076 0.000137 4 C 0.509959 -0.043940 0.553442 4.906141 -0.051744 0.007380 5 H 0.367135 -0.052128 0.006076 -0.051744 0.624211 -0.007993 6 H -0.042416 0.361914 0.000137 0.007380 -0.007993 0.613631 7 H 0.007378 0.000137 0.361917 -0.042415 -0.000145 -0.000004 8 H -0.051754 0.006077 -0.052126 0.367128 -0.007408 -0.000145 9 C -0.031228 -0.033024 0.374497 -0.023529 -0.000155 0.005215 10 H 0.001687 0.002386 -0.039442 -0.005863 -0.000001 -0.000112 11 H 0.001074 0.001387 -0.033807 0.003492 0.000017 -0.000156 12 C -0.023518 0.374469 -0.033029 -0.031231 0.005697 -0.051195 13 H -0.005870 -0.039438 0.002382 0.001690 -0.000050 -0.000656 14 H 0.003496 -0.033809 0.001390 0.001073 -0.000199 -0.000667 15 C -0.022849 -0.006327 0.109649 -0.016860 -0.000074 0.001101 16 H 0.002109 0.001041 -0.018620 -0.004214 0.000020 -0.000034 17 C -0.016943 0.109749 -0.006321 -0.022827 0.000631 -0.008914 18 H -0.004216 -0.018661 0.001042 0.002106 0.000298 -0.000382 19 O 0.000581 -0.010804 -0.000388 0.000474 -0.000014 0.000524 20 O 0.000474 -0.000389 -0.010796 0.000579 0.000001 -0.000011 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 -0.000038 22 H -0.000061 0.000713 0.000712 -0.000061 0.000000 0.000009 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.007378 -0.051754 -0.031228 0.001687 0.001074 -0.023518 2 C 0.000137 0.006077 -0.033024 0.002386 0.001387 0.374469 3 C 0.361917 -0.052126 0.374497 -0.039442 -0.033807 -0.033029 4 C -0.042415 0.367128 -0.023529 -0.005863 0.003492 -0.031231 5 H -0.000145 -0.007408 -0.000155 -0.000001 0.000017 0.005697 6 H -0.000004 -0.000145 0.005215 -0.000112 -0.000156 -0.051195 7 H 0.613630 -0.007994 -0.051200 -0.000656 -0.000666 0.005215 8 H -0.007994 0.624222 0.005698 -0.000050 -0.000199 -0.000156 9 C -0.051200 0.005698 5.060539 0.375831 0.352745 0.333676 10 H -0.000656 -0.000050 0.375831 0.602112 -0.042578 -0.034067 11 H -0.000666 -0.000199 0.352745 -0.042578 0.605952 -0.027672 12 C 0.005215 -0.000156 0.333676 -0.034067 -0.027672 5.060558 13 H -0.000112 -0.000001 -0.034059 -0.012450 0.004406 0.375823 14 H -0.000156 0.000017 -0.027675 0.004405 -0.012410 0.352756 15 C -0.008900 0.000632 -0.004106 0.002063 -0.010509 -0.014428 16 H -0.000378 0.000297 0.000460 -0.000059 0.000522 0.000286 17 C 0.001098 -0.000074 -0.014411 0.000341 0.000554 -0.004140 18 H -0.000034 0.000020 0.000286 0.000003 -0.000050 0.000464 19 O -0.000011 0.000001 0.000319 -0.000028 0.000123 -0.004490 20 O 0.000524 -0.000014 -0.004495 0.000029 0.013077 0.000321 21 C -0.000038 0.000000 -0.000445 -0.000014 -0.000290 -0.000444 22 H 0.000009 0.000000 0.000523 0.000088 -0.001800 0.000521 23 H 0.000000 0.000000 0.000065 -0.000002 0.000259 0.000065 13 14 15 16 17 18 1 C -0.005870 0.003496 -0.022849 0.002109 -0.016943 -0.004216 2 C -0.039438 -0.033809 -0.006327 0.001041 0.109749 -0.018661 3 C 0.002382 0.001390 0.109649 -0.018620 -0.006321 0.001042 4 C 0.001690 0.001073 -0.016860 -0.004214 -0.022827 0.002106 5 H -0.000050 -0.000199 -0.000074 0.000020 0.000631 0.000298 6 H -0.000656 -0.000667 0.001101 -0.000034 -0.008914 -0.000382 7 H -0.000112 -0.000156 -0.008900 -0.000378 0.001098 -0.000034 8 H -0.000001 0.000017 0.000632 0.000297 -0.000074 0.000020 9 C -0.034059 -0.027675 -0.004106 0.000460 -0.014411 0.000286 10 H -0.012450 0.004405 0.002063 -0.000059 0.000341 0.000003 11 H 0.004406 -0.012410 -0.010509 0.000522 0.000554 -0.000050 12 C 0.375823 0.352756 -0.014428 0.000286 -0.004140 0.000464 13 H 0.602101 -0.042568 0.000341 0.000003 0.002066 -0.000059 14 H -0.042568 0.605934 0.000554 -0.000050 -0.010493 0.000522 15 C 0.000341 0.000554 4.923663 0.381022 0.490187 -0.042179 16 H 0.000003 -0.000050 0.381022 0.540691 -0.042183 -0.000192 17 C 0.002066 -0.010493 0.490187 -0.042183 4.923759 0.381024 18 H -0.000059 0.000522 -0.042179 -0.000192 0.381024 0.540755 19 O 0.000029 0.013065 -0.039160 0.002501 0.230605 -0.036736 20 O -0.000028 0.000123 0.230654 -0.036731 -0.039162 0.002500 21 C -0.000014 -0.000289 -0.058167 0.005649 -0.058174 0.005647 22 H 0.000088 -0.001797 0.004887 -0.000393 0.004882 -0.000394 23 H -0.000002 0.000258 0.003979 0.000081 0.003982 0.000082 19 20 21 22 23 1 C 0.000581 0.000474 -0.000126 -0.000061 0.000006 2 C -0.010804 -0.000389 0.000261 0.000713 -0.000074 3 C -0.000388 -0.010796 0.000261 0.000712 -0.000074 4 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 7 H -0.000011 0.000524 -0.000038 0.000009 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000319 -0.004495 -0.000445 0.000523 0.000065 10 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 11 H 0.000123 0.013077 -0.000290 -0.001800 0.000259 12 C -0.004490 0.000321 -0.000444 0.000521 0.000065 13 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 14 H 0.013065 0.000123 -0.000289 -0.001797 0.000258 15 C -0.039160 0.230654 -0.058167 0.004887 0.003979 16 H 0.002501 -0.036731 0.005649 -0.000393 0.000081 17 C 0.230605 -0.039162 -0.058174 0.004882 0.003982 18 H -0.036736 0.002500 0.005647 -0.000394 0.000082 19 O 8.190637 -0.042474 0.255655 -0.050904 -0.035481 20 O -0.042474 8.190556 0.255614 -0.050903 -0.035477 21 C 0.255655 0.255614 4.669086 0.360630 0.366200 22 H -0.050904 -0.050903 0.360630 0.665397 -0.072749 23 H -0.035481 -0.035477 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110664 2 C -0.149482 3 C -0.149472 4 C -0.110659 5 H 0.115824 6 H 0.122811 7 H 0.122802 8 H 0.115828 9 C -0.285526 10 H 0.146375 11 H 0.146529 12 C -0.285483 13 H 0.146379 14 H 0.146519 15 C 0.074829 16 H 0.168172 17 C 0.074765 18 H 0.168153 19 O -0.474024 20 O -0.473972 21 C 0.199162 22 H 0.140603 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026671 3 C -0.026670 4 C 0.005169 9 C 0.007378 12 C 0.007415 15 C 0.243000 17 C 0.242918 19 O -0.474024 20 O -0.473972 21 C 0.490298 Electronic spatial extent (au): = 1462.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0011 XZ= -2.5913 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0011 XZ= -2.5913 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0035 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0054 XXZ= 2.3254 XZZ= -4.2953 YZZ= -0.0019 YYZ= -4.6289 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4012 YYYY= -454.0307 ZZZZ= -400.8071 XXXY= 0.0129 XXXZ= -25.2343 YYYX= -0.0009 YYYZ= -0.0011 ZZZX= 1.4106 ZZZY= 0.0079 XXYY= -270.3240 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= -0.0080 YYXZ= -2.4750 ZZXY= -0.0021 N-N= 6.505227837718D+02 E-N=-2.466014130948D+03 KE= 4.958562971960D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FTS|RB3LYP|6-31G(d)|C9H12O2|SL7514|04-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,2.1183149542, 0.7038959844,-0.6571690979|C,1.1758359493,1.3644501263,0.1162601999|C, 1.1763266504,-1.3646017514,0.1165441603|C,2.1184307703,-0.7038601048,- 0.657087199|H,2.6837966663,1.2444187298,-1.4137762704|H,1.073508056,2. 4446218512,0.0222790452|H,1.0740271306,-2.4447656723,0.022477996|H,2.6 840093944,-1.2443631781,-1.413643268|C,0.7296088059,-0.7791321156,1.44 0620786|H,1.41906385,-1.1419231948,2.2156080619|H,-0.2533000824,-1.183 5460444,1.7062461621|C,0.7296189725,0.779026303,1.440570005|H,1.419422 6597,1.1418663275,2.2152140066|H,-0.253173041,1.1834542465,1.706565964 5|C,-0.7399223082,-0.6945543053,-0.9981413602|H,-0.4598084762,-1.34458 34098,-1.8102305732|C,-0.7396909127,0.694662928,-0.9980318941|H,-0.460 0078981,1.3445040816,-1.8104477998|O,-1.8230866027,1.1480689085,-0.249 0164365|O,-1.8231634697,-1.1479169583,-0.2490476235|C,-2.4318282729,0. 0001075422,0.3348035076|H,-2.264926372,0.0000570391,1.4207113792|H,-3. 5084624235,0.0001236667,0.1192452483||Version=EM64W-G09RevD.01|State=1 -A|HF=-500.488669|RMSD=9.866e-009|RMSF=1.502e-005|Dipole=-0.1114347,-0 .0001575,-0.1023589|Quadrupole=-1.0453392,-1.3285393,2.3738785,0.00015 39,-2.0469268,0.0002986|PG=C01 [X(C9H12O2)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 20 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 04 21:45:55 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1183149542,0.7038959844,-0.6571690979 C,0,1.1758359493,1.3644501263,0.1162601999 C,0,1.1763266504,-1.3646017514,0.1165441603 C,0,2.1184307703,-0.7038601048,-0.657087199 H,0,2.6837966663,1.2444187298,-1.4137762704 H,0,1.073508056,2.4446218512,0.0222790452 H,0,1.0740271306,-2.4447656723,0.022477996 H,0,2.6840093944,-1.2443631781,-1.413643268 C,0,0.7296088059,-0.7791321156,1.440620786 H,0,1.41906385,-1.1419231948,2.2156080619 H,0,-0.2533000824,-1.1835460444,1.7062461621 C,0,0.7296189725,0.779026303,1.440570005 H,0,1.4194226597,1.1418663275,2.2152140066 H,0,-0.253173041,1.1834542465,1.7065659645 C,0,-0.7399223082,-0.6945543053,-0.9981413602 H,0,-0.4598084762,-1.3445834098,-1.8102305732 C,0,-0.7396909127,0.694662928,-0.9980318941 H,0,-0.4600078981,1.3445040816,-1.8104477998 O,0,-1.8230866027,1.1480689085,-0.2490164365 O,0,-1.8231634697,-1.1479169583,-0.2490476235 C,0,-2.4318282729,0.0001075422,0.3348035076 H,0,-2.264926372,0.0000570391,1.4207113792 H,0,-3.5084624235,0.0001236667,0.1192452483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3159 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,22) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.393 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.45 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2876 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7797 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.2227 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.2405 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9802 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.5299 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 99.6526 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 93.7403 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.226 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.2506 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9616 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.5344 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.6519 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 93.7193 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4569 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7787 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.2845 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.6839 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4981 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.7303 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2785 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6637 calculate D2E/DX2 analytically ! ! A25 A(9,11,22) 123.5243 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.7316 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.6801 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 109.4985 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2791 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.663 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6689 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 123.5176 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.459 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8069 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 106.8859 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1156 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 114.2829 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.0004 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8276 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.4898 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 106.8909 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.0999 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 108.9904 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 114.2729 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 106.884 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8891 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7884 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.886 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7859 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0596 calculate D2E/DX2 analytically ! ! A53 A(11,22,14) 60.4388 calculate D2E/DX2 analytically ! ! A54 A(11,22,21) 104.478 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 104.4834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.6845 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.4545 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -65.2503 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.6032 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -159.4642 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 100.831 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0125 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 166.1538 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1664 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.643 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 87.972 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -157.598 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 172.5763 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -66.8087 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 47.6213 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 70.0177 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -169.3673 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -54.9373 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 56.5248 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -71.9696 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 173.0846 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) 178.4114 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,18) 49.917 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,19) -65.0288 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -64.8948 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 166.6109 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,19) 51.6651 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.6682 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.5741 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -34.4254 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 159.4805 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 65.2456 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -100.8485 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -88.0144 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 157.5564 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.6017 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 66.8097 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -47.6194 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -172.5741 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 169.3577 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 54.9285 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -70.0262 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 71.9751 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -56.5204 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -173.0791 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -49.9092 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) -178.4047 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,20) 65.0366 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -166.603 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 64.9016 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,20) -51.6572 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,22) -101.4714 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,22) 142.8079 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,22) 24.0988 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) 0.0223 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -119.6729 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 123.7884 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 119.7211 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0259 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.5128 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -123.7429 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.5619 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0232 calculate D2E/DX2 analytically ! ! D65 D(9,11,22,14) -26.0611 calculate D2E/DX2 analytically ! ! D66 D(9,11,22,21) 72.5952 calculate D2E/DX2 analytically ! ! D67 D(2,12,14,22) 101.4379 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) -24.1338 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) -142.8446 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,11) 26.0766 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) -72.5705 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0011 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 101.1977 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -115.1584 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -101.1487 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0501 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 143.694 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 115.1443 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -143.6568 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0129 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 109.462 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -154.4465 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -5.6325 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -109.4632 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 5.6531 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 154.4107 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -9.0382 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 110.4575 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -128.3569 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 9.0303 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -110.4675 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 128.3506 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,11) -90.3002 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -27.659 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,11) 27.6597 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 90.3009 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,11) 148.6772 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) -148.6816 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118315 0.703896 -0.657169 2 6 0 1.175836 1.364450 0.116260 3 6 0 1.176327 -1.364602 0.116544 4 6 0 2.118431 -0.703860 -0.657087 5 1 0 2.683797 1.244419 -1.413776 6 1 0 1.073508 2.444622 0.022279 7 1 0 1.074027 -2.444766 0.022478 8 1 0 2.684009 -1.244363 -1.413643 9 6 0 0.729609 -0.779132 1.440621 10 1 0 1.419064 -1.141923 2.215608 11 1 0 -0.253300 -1.183546 1.706246 12 6 0 0.729619 0.779026 1.440570 13 1 0 1.419423 1.141866 2.215214 14 1 0 -0.253173 1.183454 1.706566 15 6 0 -0.739922 -0.694554 -0.998141 16 1 0 -0.459808 -1.344583 -1.810231 17 6 0 -0.739691 0.694663 -0.998032 18 1 0 -0.460008 1.344504 -1.810448 19 8 0 -1.823087 1.148069 -0.249016 20 8 0 -1.823163 -1.147917 -0.249048 21 6 0 -2.431828 0.000108 0.334804 22 1 0 -2.264926 0.000057 1.420711 23 1 0 -3.508462 0.000124 0.119245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386648 0.000000 3 C 2.400970 2.729052 0.000000 4 C 1.407756 2.400929 1.386595 0.000000 5 H 1.088296 2.151596 3.379546 2.165181 0.000000 6 H 2.140887 1.089070 3.811777 3.386199 2.468962 7 H 3.386226 3.811730 1.089067 2.140874 4.273671 8 H 2.165174 3.379512 2.151520 1.088301 2.488782 9 C 2.920377 2.558905 1.515094 2.516917 4.007642 10 H 3.485520 3.278464 2.124753 2.988878 4.524003 11 H 3.843531 3.326074 2.145639 3.382388 4.925047 12 C 2.516869 1.515133 2.558854 2.920260 3.490372 13 H 2.988453 2.124732 3.278093 3.485030 3.844311 14 H 3.382481 2.145670 3.326293 3.843607 4.285562 15 C 3.200226 3.025148 2.315923 2.878643 3.956541 16 H 3.488917 3.704803 2.527805 2.896133 4.091743 17 C 2.878276 2.315060 3.025554 3.200151 3.492183 18 H 2.896235 2.527565 3.705421 3.489181 3.170311 19 O 3.987295 3.028826 3.929838 4.373982 4.655958 20 O 4.373903 3.929305 3.029447 3.987461 5.233790 21 C 4.709897 3.863215 3.863787 4.710019 5.547563 22 H 4.901610 3.924539 3.924967 4.901690 5.837175 23 H 5.723525 4.878939 4.879522 5.723654 6.499423 6 7 8 9 10 6 H 0.000000 7 H 4.889388 0.000000 8 H 4.273663 2.468897 0.000000 9 C 3.538721 2.214518 3.490408 0.000000 10 H 4.218223 2.574154 3.844743 1.098895 0.000000 11 H 4.214234 2.487478 4.285463 1.095544 1.748709 12 C 2.214502 3.538706 4.007528 1.558158 2.183132 13 H 2.574062 4.217976 4.523481 2.183134 2.283790 14 H 2.487458 4.214450 4.925144 2.210957 2.909103 15 C 3.766194 2.719433 3.492598 2.848550 3.897377 16 H 4.479646 2.630945 3.170318 3.507490 4.447315 17 C 2.718654 3.766567 3.956549 3.205923 4.284945 18 H 2.630745 4.480117 4.092008 4.061338 5.091400 19 O 3.185108 4.623358 5.233928 3.617351 4.672256 20 O 4.622841 3.185790 4.656199 3.083444 4.072665 21 C 4.284939 4.285554 5.547753 3.438711 4.435204 22 H 4.367683 4.368160 5.837304 3.094313 3.937990 23 H 5.194172 5.194811 6.499631 4.507163 5.475356 11 12 13 14 15 11 H 0.000000 12 C 2.210974 0.000000 13 H 2.909397 1.098888 0.000000 14 H 2.367000 1.095535 1.748722 0.000000 15 C 2.790990 3.205979 4.284958 3.328556 0.000000 16 H 3.526214 4.061054 5.090987 4.336073 1.077261 17 C 3.328268 2.848292 3.897013 2.791141 1.389217 18 H 4.336001 3.507719 4.447390 3.526770 2.212680 19 O 3.423990 3.083375 4.072633 2.508024 2.264883 20 O 2.507771 3.617266 4.672265 3.424118 1.392871 21 C 2.833351 3.438631 4.435278 2.833475 2.263149 22 H 2.351401 3.094267 3.938196 2.351445 2.942613 23 H 3.809951 4.507097 5.475465 3.810088 3.065281 16 17 18 19 20 16 H 0.000000 17 C 2.212810 0.000000 18 H 2.689088 1.077282 0.000000 19 O 3.241795 1.392964 2.081979 0.000000 20 O 2.081996 2.264948 3.241655 2.295986 0.000000 21 C 3.209085 2.263225 3.208984 1.424510 1.424540 22 H 3.937702 2.942642 3.937722 2.073920 2.073908 23 H 3.850377 3.065418 3.850214 2.072170 2.072165 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800054 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 2.109451 0.704297 -0.726612 2 6 0 1.193631 1.364508 0.078487 3 6 0 1.194353 -1.364543 0.077844 4 6 0 2.109684 -0.703459 -0.727004 5 1 0 2.648962 1.245122 -1.501742 6 1 0 1.088093 2.444702 -0.011618 7 1 0 1.089016 -2.444686 -0.013066 8 1 0 2.649382 -1.243660 -1.502445 9 6 0 0.792649 -0.779553 1.416474 10 1 0 1.507964 -1.142536 2.167566 11 1 0 -0.180676 -1.184145 1.715074 12 6 0 0.792531 0.778606 1.416943 13 1 0 1.508123 1.141254 2.167921 14 1 0 -0.180730 1.182855 1.716178 15 6 0 -0.758574 -0.694305 -0.971135 16 1 0 -0.506048 -1.344040 -1.792454 17 6 0 -0.758452 0.694912 -0.970570 18 1 0 -0.506473 1.345047 -1.791768 19 8 0 -1.815917 1.147970 -0.185171 20 8 0 -1.815809 -1.148016 -0.185965 21 6 0 -2.404461 -0.000240 0.418531 22 1 0 -2.200908 -0.000634 1.498169 23 1 0 -3.487773 -0.000253 0.239529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126941 0.9486282 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 650.5227837718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Exo DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668961 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.89D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906406 0.553302 -0.043960 0.509959 0.367135 -0.042416 2 C 0.553302 4.999347 -0.022705 -0.043940 -0.052128 0.361914 3 C -0.043960 -0.022705 4.999234 0.553442 0.006076 0.000137 4 C 0.509959 -0.043940 0.553442 4.906140 -0.051744 0.007380 5 H 0.367135 -0.052128 0.006076 -0.051744 0.624211 -0.007993 6 H -0.042416 0.361914 0.000137 0.007380 -0.007993 0.613631 7 H 0.007378 0.000137 0.361917 -0.042415 -0.000145 -0.000004 8 H -0.051754 0.006077 -0.052126 0.367128 -0.007408 -0.000145 9 C -0.031228 -0.033024 0.374497 -0.023529 -0.000155 0.005215 10 H 0.001687 0.002386 -0.039442 -0.005863 -0.000001 -0.000112 11 H 0.001074 0.001387 -0.033807 0.003492 0.000017 -0.000156 12 C -0.023518 0.374469 -0.033029 -0.031231 0.005697 -0.051195 13 H -0.005870 -0.039438 0.002382 0.001690 -0.000050 -0.000656 14 H 0.003496 -0.033809 0.001390 0.001073 -0.000199 -0.000667 15 C -0.022849 -0.006327 0.109649 -0.016860 -0.000074 0.001101 16 H 0.002109 0.001041 -0.018620 -0.004214 0.000020 -0.000034 17 C -0.016943 0.109749 -0.006321 -0.022827 0.000631 -0.008914 18 H -0.004216 -0.018661 0.001042 0.002106 0.000298 -0.000382 19 O 0.000581 -0.010804 -0.000388 0.000474 -0.000014 0.000524 20 O 0.000474 -0.000389 -0.010796 0.000579 0.000001 -0.000011 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 -0.000038 22 H -0.000061 0.000713 0.000712 -0.000061 0.000000 0.000009 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.007378 -0.051754 -0.031228 0.001687 0.001074 -0.023518 2 C 0.000137 0.006077 -0.033024 0.002386 0.001387 0.374469 3 C 0.361917 -0.052126 0.374497 -0.039442 -0.033807 -0.033029 4 C -0.042415 0.367128 -0.023529 -0.005863 0.003492 -0.031231 5 H -0.000145 -0.007408 -0.000155 -0.000001 0.000017 0.005697 6 H -0.000004 -0.000145 0.005215 -0.000112 -0.000156 -0.051195 7 H 0.613629 -0.007994 -0.051200 -0.000656 -0.000666 0.005215 8 H -0.007994 0.624222 0.005698 -0.000050 -0.000199 -0.000156 9 C -0.051200 0.005698 5.060538 0.375831 0.352745 0.333676 10 H -0.000656 -0.000050 0.375831 0.602112 -0.042578 -0.034067 11 H -0.000666 -0.000199 0.352745 -0.042578 0.605952 -0.027672 12 C 0.005215 -0.000156 0.333676 -0.034067 -0.027672 5.060558 13 H -0.000112 -0.000001 -0.034059 -0.012450 0.004406 0.375823 14 H -0.000156 0.000017 -0.027675 0.004405 -0.012410 0.352756 15 C -0.008900 0.000632 -0.004106 0.002063 -0.010509 -0.014428 16 H -0.000378 0.000297 0.000460 -0.000059 0.000522 0.000286 17 C 0.001098 -0.000074 -0.014411 0.000341 0.000554 -0.004141 18 H -0.000034 0.000020 0.000286 0.000003 -0.000050 0.000464 19 O -0.000011 0.000001 0.000319 -0.000028 0.000123 -0.004490 20 O 0.000524 -0.000014 -0.004495 0.000029 0.013077 0.000321 21 C -0.000038 0.000000 -0.000445 -0.000014 -0.000290 -0.000444 22 H 0.000009 0.000000 0.000523 0.000088 -0.001800 0.000521 23 H 0.000000 0.000000 0.000065 -0.000002 0.000259 0.000065 13 14 15 16 17 18 1 C -0.005870 0.003496 -0.022849 0.002109 -0.016943 -0.004216 2 C -0.039438 -0.033809 -0.006327 0.001041 0.109749 -0.018661 3 C 0.002382 0.001390 0.109649 -0.018620 -0.006321 0.001042 4 C 0.001690 0.001073 -0.016860 -0.004214 -0.022827 0.002106 5 H -0.000050 -0.000199 -0.000074 0.000020 0.000631 0.000298 6 H -0.000656 -0.000667 0.001101 -0.000034 -0.008914 -0.000382 7 H -0.000112 -0.000156 -0.008900 -0.000378 0.001098 -0.000034 8 H -0.000001 0.000017 0.000632 0.000297 -0.000074 0.000020 9 C -0.034059 -0.027675 -0.004106 0.000460 -0.014411 0.000286 10 H -0.012450 0.004405 0.002063 -0.000059 0.000341 0.000003 11 H 0.004406 -0.012410 -0.010509 0.000522 0.000554 -0.000050 12 C 0.375823 0.352756 -0.014428 0.000286 -0.004141 0.000464 13 H 0.602101 -0.042568 0.000341 0.000003 0.002066 -0.000059 14 H -0.042568 0.605934 0.000554 -0.000050 -0.010493 0.000522 15 C 0.000341 0.000554 4.923663 0.381022 0.490187 -0.042179 16 H 0.000003 -0.000050 0.381022 0.540691 -0.042183 -0.000192 17 C 0.002066 -0.010493 0.490187 -0.042183 4.923760 0.381024 18 H -0.000059 0.000522 -0.042179 -0.000192 0.381024 0.540754 19 O 0.000029 0.013065 -0.039160 0.002501 0.230605 -0.036736 20 O -0.000028 0.000123 0.230654 -0.036731 -0.039162 0.002500 21 C -0.000014 -0.000289 -0.058167 0.005649 -0.058174 0.005647 22 H 0.000088 -0.001797 0.004887 -0.000393 0.004882 -0.000394 23 H -0.000002 0.000258 0.003979 0.000081 0.003982 0.000082 19 20 21 22 23 1 C 0.000581 0.000474 -0.000126 -0.000061 0.000006 2 C -0.010804 -0.000389 0.000261 0.000713 -0.000074 3 C -0.000388 -0.010796 0.000261 0.000712 -0.000074 4 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 7 H -0.000011 0.000524 -0.000038 0.000009 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000319 -0.004495 -0.000445 0.000523 0.000065 10 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 11 H 0.000123 0.013077 -0.000290 -0.001800 0.000259 12 C -0.004490 0.000321 -0.000444 0.000521 0.000065 13 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 14 H 0.013065 0.000123 -0.000289 -0.001797 0.000258 15 C -0.039160 0.230654 -0.058167 0.004887 0.003979 16 H 0.002501 -0.036731 0.005649 -0.000393 0.000081 17 C 0.230605 -0.039162 -0.058174 0.004882 0.003982 18 H -0.036736 0.002500 0.005647 -0.000394 0.000082 19 O 8.190637 -0.042474 0.255655 -0.050904 -0.035481 20 O -0.042474 8.190555 0.255614 -0.050903 -0.035477 21 C 0.255655 0.255614 4.669086 0.360630 0.366200 22 H -0.050904 -0.050903 0.360630 0.665396 -0.072749 23 H -0.035481 -0.035477 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110664 2 C -0.149483 3 C -0.149472 4 C -0.110658 5 H 0.115824 6 H 0.122811 7 H 0.122802 8 H 0.115828 9 C -0.285526 10 H 0.146375 11 H 0.146529 12 C -0.285483 13 H 0.146379 14 H 0.146519 15 C 0.074829 16 H 0.168172 17 C 0.074764 18 H 0.168153 19 O -0.474024 20 O -0.473972 21 C 0.199162 22 H 0.140604 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026672 3 C -0.026670 4 C 0.005170 9 C 0.007378 12 C 0.007415 15 C 0.243000 17 C 0.242917 19 O -0.474024 20 O -0.473972 21 C 0.490298 APT charges: 1 1 C -0.099404 2 C 0.123659 3 C 0.123382 4 C -0.098978 5 H 0.001922 6 H -0.027093 7 H -0.027100 8 H 0.001902 9 C 0.068948 10 H -0.041905 11 H -0.021297 12 C 0.068953 13 H -0.041897 14 H -0.021304 15 C 0.345908 16 H 0.008149 17 C 0.345648 18 H 0.008099 19 O -0.678354 20 O -0.678606 21 C 0.788444 22 H -0.070682 23 H -0.078394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097483 2 C 0.096566 3 C 0.096282 4 C -0.097076 9 C 0.005746 12 C 0.005752 15 C 0.354057 17 C 0.353748 19 O -0.678354 20 O -0.678606 21 C 0.639368 Electronic spatial extent (au): = 1462.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0011 XZ= -2.5913 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0011 XZ= -2.5913 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0035 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0054 XXZ= 2.3254 XZZ= -4.2953 YZZ= -0.0019 YYZ= -4.6289 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4010 YYYY= -454.0306 ZZZZ= -400.8071 XXXY= 0.0129 XXXZ= -25.2343 YYYX= -0.0009 YYYZ= -0.0011 ZZZX= 1.4106 ZZZY= 0.0079 XXYY= -270.3239 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= -0.0080 YYXZ= -2.4750 ZZXY= -0.0021 N-N= 6.505227837718D+02 E-N=-2.466014137990D+03 KE= 4.958562984423D+02 Exact polarizability: 121.195 0.005 96.577 -6.400 -0.002 86.091 Approx polarizability: 204.024 0.023 180.116 -8.212 0.005 127.239 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 --- -528.9521 -6.1629 -0.0015 -0.0011 -0.0011 2.3516 Low frequencies --- 12.7502 98.5136 123.2418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5928666 5.1139952 9.0114373 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 -- -528.9520 98.5080 123.2375 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 7 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 8 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 10 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 11 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 12 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 13 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1217 172.9580 199.8780 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0264 0.4463 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 7 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 8 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 12 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 16 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3107 278.3895 369.6461 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 7 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 16 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8311 539.4902 592.9264 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.20 0.21 0.14 0.00 0.03 -0.06 0.16 2 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.11 -0.03 0.01 3 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.10 -0.04 -0.01 4 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.04 -0.07 -0.16 5 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 6 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 7 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 8 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 9 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.06 -0.05 10 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 11 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 12 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.07 0.04 13 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.12 14 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 15 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.23 -0.04 -0.23 19 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 20 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 23 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6486 707.4177 745.6978 Red. masses -- 5.4317 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6180 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 -0.01 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.07 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 7 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 8 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 11 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 12 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 1 0.14 -0.11 -0.19 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.03 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 16 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 17 6 0.06 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 18 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.9339 811.9935 834.9572 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7151 0.0035 19.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 3 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 0.21 0.15 0.00 0.17 -0.14 -0.05 -0.18 6 1 0.06 -0.03 0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 7 1 0.06 0.03 0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 8 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 9 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 10 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 11 1 0.07 -0.09 0.16 0.00 -0.04 -0.11 0.03 -0.01 0.05 12 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 13 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 -0.07 -0.01 0.15 14 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.02 -0.05 15 6 -0.01 0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 16 1 0.37 -0.21 0.32 0.17 -0.05 0.21 0.36 -0.21 0.42 17 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 19 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1825 855.6423 875.7956 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.10 6 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 7 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 8 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 9 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 10 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 11 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 12 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 15 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 16 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 17 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 18 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8134 948.4819 961.8779 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6378 48.5494 1.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 5 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.25 -0.10 -0.20 6 1 -0.05 0.11 -0.25 0.06 -0.02 0.08 0.50 0.07 0.15 7 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 8 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.24 0.09 -0.19 9 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 11 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 14 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.02 -0.01 15 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 16 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 17 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4826 1006.9288 1012.1108 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8702 19.5947 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 4 6 0.03 0.04 0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 5 1 0.51 0.13 0.32 0.09 0.01 0.04 0.15 0.03 0.27 6 1 -0.12 -0.11 0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 7 1 0.14 -0.12 0.00 -0.24 0.01 -0.03 0.48 0.00 0.33 8 1 -0.52 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 9 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 10 1 0.06 0.07 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 11 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 12 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 13 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 14 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 15 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 16 1 0.08 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 17 6 -0.01 0.02 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 18 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0838 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1597 5.9491 97.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 7 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 8 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 10 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 11 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 12 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 13 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 15 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 16 1 0.01 -0.13 0.08 -0.06 0.00 0.03 0.29 0.50 -0.16 17 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2428 1111.4625 1158.0984 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 7 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 8 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 9 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 10 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 11 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 12 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 13 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 14 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 15 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 16 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 17 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 18 1 0.59 0.11 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 19 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5123 1184.7523 1206.1422 Red. masses -- 1.1414 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8944 0.2750 208.1189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.03 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 0.16 -0.15 0.33 0.13 -0.10 0.23 0.09 6 1 0.21 -0.02 -0.40 0.28 -0.05 -0.43 0.10 0.00 -0.18 7 1 0.16 0.01 -0.33 -0.31 -0.05 0.48 0.10 0.00 -0.18 8 1 -0.16 -0.35 0.14 0.18 0.39 -0.16 -0.10 -0.23 0.09 9 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 10 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 0.27 0.20 11 1 -0.06 0.28 0.19 0.02 -0.08 -0.05 0.02 -0.01 -0.02 12 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 13 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 14 1 -0.06 -0.29 0.19 -0.01 -0.04 0.02 0.02 0.01 -0.02 15 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 16 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 17 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 18 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1207.9847 1236.3023 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1278 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 7 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 8 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 10 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 11 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 15 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 16 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 18 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2532 1318.6903 1371.3464 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 -0.02 0.04 0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 -0.02 0.01 0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.04 -0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.11 -0.24 -0.09 6 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 7 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.17 0.01 0.28 8 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.11 -0.24 0.09 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 0.02 -0.08 -0.06 10 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 -0.08 0.24 0.19 11 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 -0.06 0.36 0.27 12 6 0.00 0.00 0.01 -0.01 -0.12 0.08 -0.02 -0.08 0.06 13 1 0.01 0.05 -0.03 0.07 0.23 -0.17 0.08 0.24 -0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 15 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 16 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4339 1453.8153 1464.4755 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0219 4.2187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 0.01 6 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 7 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 0.01 0.00 0.00 8 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 0.01 -0.01 9 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 10 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 11 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 12 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 13 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 15 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 16 1 0.01 0.00 0.01 -0.38 -0.15 0.17 -0.10 -0.14 0.05 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 18 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.7940 1521.1311 1540.2700 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0685 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 6 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 7 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 8 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 9 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 10 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 11 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 12 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 16 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5602 1583.0285 1601.6596 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0915 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.15 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 6 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 7 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 8 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 9 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 10 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 11 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 12 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 13 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 14 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3653 3020.9975 3036.2984 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5681 106.8254 72.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 1 0.46 0.22 0.47 -0.02 -0.01 -0.02 0.45 0.21 0.45 14 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2298 3069.1594 3087.4340 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3303 7.6702 35.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 11 1 -0.06 -0.02 0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 14 1 -0.06 0.02 0.02 -0.62 0.24 0.18 0.60 -0.24 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4974 3159.2622 3171.8904 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8045 49.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 6 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 7 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 8 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8104 3290.8766 3307.6192 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7644 0.0868 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 -0.18 0.43 0.52 -0.18 0.44 0.53 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.17 -0.43 0.52 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863711782.118801902.47484 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00009 Z 0.01598 0.00009 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.81 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431431D-73 -73.365088 -168.929359 Total V=0 0.691106D+16 15.839545 36.471900 Vib (Bot) 0.913426D-87 -87.039326 -200.415456 Vib (Bot) 1 0.208396D+01 0.318889 0.734269 Vib (Bot) 2 0.165698D+01 0.219318 0.504998 Vib (Bot) 3 0.150678D+01 0.178050 0.409976 Vib (Bot) 4 0.116404D+01 0.065968 0.151896 Vib (Bot) 5 0.997632D+00 -0.001030 -0.002371 Vib (Bot) 6 0.801000D+00 -0.096368 -0.221895 Vib (Bot) 7 0.691207D+00 -0.160392 -0.369316 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146321D+03 2.165307 4.985803 Vib (V=0) 1 0.264310D+01 0.422114 0.971953 Vib (V=0) 2 0.223078D+01 0.348456 0.802350 Vib (V=0) 3 0.208757D+01 0.319642 0.736002 Vib (V=0) 4 0.176688D+01 0.247207 0.569216 Vib (V=0) 5 0.161592D+01 0.208419 0.479902 Vib (V=0) 6 0.144425D+01 0.159641 0.367587 Vib (V=0) 7 0.135309D+01 0.131328 0.302393 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009223 -0.000009760 -0.000001150 2 6 0.000001190 -0.000012389 0.000001598 3 6 -0.000025584 0.000005550 -0.000005522 4 6 0.000012655 0.000013001 -0.000006319 5 1 -0.000000554 -0.000000480 -0.000001468 6 1 -0.000001213 -0.000000341 -0.000006208 7 1 0.000006179 -0.000001005 -0.000001678 8 1 0.000000368 0.000001237 -0.000000445 9 6 0.000007104 -0.000004929 0.000016129 10 1 -0.000003651 0.000001605 0.000000733 11 1 -0.000007222 -0.000004919 -0.000010288 12 6 0.000006455 0.000006817 0.000007632 13 1 -0.000003187 -0.000001055 0.000001640 14 1 -0.000011146 0.000005533 -0.000007949 15 6 0.000022180 -0.000031497 0.000021120 16 1 -0.000007391 -0.000001984 -0.000005754 17 6 -0.000016803 0.000028524 0.000008027 18 1 0.000002133 0.000002048 0.000002559 19 8 -0.000009931 -0.000050672 0.000018394 20 8 -0.000018197 0.000052188 0.000015526 21 6 0.000044449 0.000001129 -0.000039297 22 1 0.000010282 -0.000000051 -0.000003926 23 1 0.000001106 0.000001449 -0.000003353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052188 RMS 0.000015025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044499 RMS 0.000006173 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R6 R10 D79 D77 D86 1 -0.56560 -0.56517 0.16959 -0.16957 -0.14498 D82 D73 D75 R20 D2 1 0.14492 0.11839 -0.11837 0.11437 0.11055 Angle between quadratic step and forces= 81.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028938 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.00000 0.00000 -0.00009 -0.00009 2.62030 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R6 4.37483 -0.00001 0.00000 0.00104 0.00104 4.37587 R7 2.62028 0.00001 0.00000 0.00001 0.00001 2.62029 R8 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R9 2.86311 0.00000 0.00000 0.00005 0.00005 2.86316 R10 4.37646 -0.00001 0.00000 -0.00054 -0.00054 4.37592 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R13 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R15 4.44350 0.00000 0.00000 -0.00234 -0.00234 4.44116 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 4.44359 -0.00001 0.00000 -0.00243 -0.00243 4.44115 R19 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R20 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63215 -0.00001 0.00000 0.00006 0.00006 2.63220 R22 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R23 2.63232 -0.00002 0.00000 -0.00012 -0.00012 2.63220 R24 2.69193 -0.00004 0.00000 -0.00014 -0.00014 2.69179 R25 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06734 0.00000 0.00000 0.00007 0.00007 2.06741 A2 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A3 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A4 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A5 2.09859 0.00000 0.00000 0.00018 0.00018 2.09877 A6 1.72753 0.00000 0.00000 -0.00019 -0.00019 1.72734 A7 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A8 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A9 1.63608 0.00000 0.00000 -0.00029 -0.00029 1.63579 A10 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08081 A11 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A12 1.72721 0.00000 0.00000 0.00013 0.00013 1.72733 A13 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A14 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A15 1.63571 0.00000 0.00000 0.00007 0.00007 1.63578 A16 2.06746 0.00000 0.00000 -0.00005 -0.00005 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A19 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A20 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A21 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A22 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A23 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A25 2.15591 -0.00001 0.00000 -0.00023 -0.00023 2.15568 A26 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A27 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A28 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A29 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A30 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A33 1.54390 0.00000 0.00000 0.00023 0.00023 1.54413 A34 1.86413 0.00000 0.00000 0.00016 0.00016 1.86429 A35 1.86551 0.00001 0.00000 0.00006 0.00006 1.86557 A36 2.21859 0.00000 0.00000 -0.00005 -0.00005 2.21853 A37 1.99461 0.00000 0.00000 -0.00009 -0.00009 1.99452 A38 1.90242 -0.00001 0.00000 -0.00014 -0.00014 1.90228 A39 1.86449 0.00000 0.00000 -0.00020 -0.00020 1.86430 A40 1.54444 0.00000 0.00000 -0.00030 -0.00030 1.54414 A41 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A42 2.21831 0.00000 0.00000 0.00022 0.00022 2.21853 A43 1.90224 -0.00001 0.00000 0.00004 0.00004 1.90228 A44 1.99444 0.00000 0.00000 0.00008 0.00008 1.99452 A45 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A46 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A51 1.91613 0.00000 0.00000 0.00003 0.00003 1.91615 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05486 0.00001 0.00000 0.00068 0.00068 1.05553 A54 1.82349 0.00000 0.00000 0.00050 0.00050 1.82398 A55 1.82358 0.00000 0.00000 0.00041 0.00041 1.82399 D1 -2.99646 0.00000 0.00000 0.00016 0.00016 -2.99630 D2 0.60134 0.00000 0.00000 -0.00041 -0.00041 0.60093 D3 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D4 -0.09779 0.00000 0.00000 0.00025 0.00025 -0.09754 D5 -2.78318 0.00000 0.00000 -0.00032 -0.00032 -2.78350 D6 1.75983 0.00000 0.00000 0.00009 0.00009 1.75992 D7 -0.00022 0.00000 0.00000 0.00021 0.00021 0.00000 D8 2.89993 0.00000 0.00000 0.00009 0.00009 2.90002 D9 -2.90015 0.00000 0.00000 0.00013 0.00012 -2.90003 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.56973 0.00000 0.00000 0.00051 0.00051 -0.56922 D12 1.53540 0.00000 0.00000 0.00056 0.00056 1.53596 D13 -2.75060 0.00000 0.00000 0.00056 0.00056 -2.75004 D14 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D15 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16600 D16 0.83115 0.00000 0.00000 0.00003 0.00003 0.83117 D17 1.22204 0.00000 0.00000 0.00015 0.00015 1.22219 D18 -2.95602 0.00000 0.00000 0.00020 0.00020 -2.95582 D19 -0.95884 0.00000 0.00000 0.00019 0.00020 -0.95864 D20 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D21 -1.25611 0.00000 0.00000 -0.00011 -0.00011 -1.25621 D22 3.02090 0.00000 0.00000 -0.00009 -0.00009 3.02081 D23 3.11387 0.00000 0.00000 -0.00011 -0.00011 3.11376 D24 0.87122 0.00000 0.00000 -0.00019 -0.00019 0.87103 D25 -1.13497 -0.00001 0.00000 -0.00017 -0.00017 -1.13514 D26 -1.13263 0.00000 0.00000 -0.00011 -0.00011 -1.13274 D27 2.90791 -0.00001 0.00000 -0.00019 -0.00019 2.90771 D28 0.90173 -0.00001 0.00000 -0.00018 -0.00018 0.90155 D29 2.99618 0.00000 0.00000 0.00012 0.00012 2.99629 D30 0.09729 0.00000 0.00000 0.00024 0.00024 0.09753 D31 -0.60084 0.00000 0.00000 -0.00008 -0.00008 -0.60092 D32 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D33 1.13875 0.00000 0.00000 0.00008 0.00008 1.13883 D34 -1.76014 0.00000 0.00000 0.00021 0.00021 -1.75993 D35 -1.53614 0.00000 0.00000 0.00016 0.00016 -1.53598 D36 2.74988 0.00000 0.00000 0.00015 0.00015 2.75002 D37 0.56901 0.00000 0.00000 0.00019 0.00019 0.56920 D38 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D39 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D40 -3.01199 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D41 2.95585 0.00000 0.00000 -0.00004 -0.00004 2.95581 D42 0.95868 0.00000 0.00000 -0.00005 -0.00005 0.95864 D43 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D44 1.25620 0.00000 0.00000 0.00001 0.00001 1.25622 D45 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98651 D46 -3.02080 0.00001 0.00000 0.00000 0.00000 -3.02080 D47 -0.87108 0.00000 0.00000 0.00006 0.00006 -0.87102 D48 -3.11375 0.00000 0.00000 0.00000 -0.00001 -3.11375 D49 1.13510 0.00001 0.00000 0.00004 0.00004 1.13515 D50 -2.90777 0.00000 0.00000 0.00006 0.00006 -2.90771 D51 1.13275 0.00000 0.00000 0.00000 0.00000 1.13274 D52 -0.90159 0.00001 0.00000 0.00005 0.00005 -0.90154 D53 -1.77101 0.00000 0.00000 -0.00024 -0.00024 -1.77125 D54 2.49247 0.00000 0.00000 -0.00024 -0.00024 2.49222 D55 0.42060 0.00000 0.00000 -0.00030 -0.00030 0.42031 D56 0.00039 0.00000 0.00000 -0.00038 -0.00038 0.00001 D57 -2.08869 0.00000 0.00000 -0.00049 -0.00049 -2.08917 D58 2.16052 -0.00001 0.00000 -0.00051 -0.00051 2.16000 D59 2.08953 0.00000 0.00000 -0.00033 -0.00033 2.08919 D60 0.00045 0.00000 0.00000 -0.00044 -0.00044 0.00001 D61 -2.03353 0.00000 0.00000 -0.00047 -0.00047 -2.03400 D62 -2.15972 0.00001 0.00000 -0.00026 -0.00026 -2.15998 D63 2.03439 0.00000 0.00000 -0.00036 -0.00036 2.03402 D64 0.00040 0.00000 0.00000 -0.00039 -0.00039 0.00001 D65 -0.45485 0.00000 0.00000 0.00043 0.00043 -0.45442 D66 1.26702 0.00000 0.00000 0.00075 0.00075 1.26778 D67 1.77042 0.00000 0.00000 0.00081 0.00081 1.77123 D68 -0.42121 0.00000 0.00000 0.00089 0.00089 -0.42033 D69 -2.49311 0.00000 0.00000 0.00086 0.00086 -2.49224 D70 0.45512 0.00000 0.00000 -0.00069 -0.00069 0.45443 D71 -1.26659 0.00000 0.00000 -0.00117 -0.00117 -1.26776 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 1.76623 0.00000 0.00000 -0.00044 -0.00044 1.76579 D74 -2.00989 0.00000 0.00000 0.00013 0.00013 -2.00976 D75 -1.76538 0.00000 0.00000 -0.00040 -0.00040 -1.76578 D76 0.00088 0.00000 0.00000 -0.00086 -0.00086 0.00001 D77 2.50793 -0.00001 0.00000 -0.00028 -0.00028 2.50765 D78 2.00965 0.00001 0.00000 0.00011 0.00011 2.00975 D79 -2.50728 0.00000 0.00000 -0.00036 -0.00036 -2.50764 D80 -0.00023 0.00000 0.00000 0.00022 0.00022 0.00000 D81 1.91047 0.00000 0.00000 -0.00047 -0.00047 1.91000 D82 -2.69560 0.00001 0.00000 -0.00020 -0.00020 -2.69580 D83 -0.09831 0.00000 0.00000 -0.00062 -0.00062 -0.09892 D84 -1.91049 0.00000 0.00000 0.00049 0.00049 -1.91001 D85 0.09867 0.00000 0.00000 0.00026 0.00026 0.09893 D86 2.69497 0.00000 0.00000 0.00082 0.00082 2.69579 D87 -0.15775 0.00000 0.00000 -0.00064 -0.00064 -0.15839 D88 1.92785 0.00000 0.00000 -0.00065 -0.00065 1.92720 D89 -2.24025 0.00000 0.00000 -0.00067 -0.00067 -2.24092 D90 0.15761 0.00000 0.00000 0.00078 0.00078 0.15839 D91 -1.92802 0.00000 0.00000 0.00082 0.00082 -1.92720 D92 2.24014 0.00000 0.00000 0.00078 0.00078 2.24092 D93 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D94 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D95 0.48275 0.00000 0.00000 -0.00043 -0.00043 0.48232 D96 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D97 2.59491 0.00000 0.00000 -0.00039 -0.00039 2.59452 D98 -2.59498 0.00000 0.00000 0.00046 0.00046 -2.59452 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 04 21:58:37 2017.