Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.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 0. -0.41796 0. C -0.92919 0.23384 0.80346 C -0.92898 -2.47585 0.80414 C 0.00008 -1.82433 0.00034 H 0.59459 0.12696 -0.7263 H 0.59471 -2.36951 -0.72573 C -2.65155 -0.42062 -0.29359 H -2.39162 0.29553 -1.04979 C -2.65156 -1.8214 -0.29363 H -2.39102 -2.53761 -1.04952 H -1.08837 -3.54973 0.71153 H -1.08852 1.3077 0.71044 C -1.32016 -1.89118 2.13738 H -2.31157 -2.28102 2.44415 H -0.60155 -2.26274 2.89759 C -1.32025 -0.35022 2.13703 H -2.31174 0.03964 2.44353 H -0.60172 0.02181 2.89706 O -3.72038 0.04396 0.50433 C -4.38475 -1.12111 1.06161 H -5.42651 -1.12103 0.71409 H -4.24244 -1.12126 2.14991 O -3.72048 -2.28611 0.50401 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1444 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1449 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2715 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2719 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9442 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1563 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1454 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6271 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6859 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1898 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0286 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2367 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.7989 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6105 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6894 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1908 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0323 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.233 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8014 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9455 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1442 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1562 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8392 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7714 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6155 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8467 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.209 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.204 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7638 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8159 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 102.6136 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8549 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 109.2095 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 111.2145 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9029 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9305 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8096 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7654 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5889 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5661 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.0106 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8071 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.898 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9336 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5887 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5684 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7681 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9986 calculate D2E/DX2 analytically ! ! A45 A(7,19,20) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 108.2071 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 108.7399 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 106.6747 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 115.8982 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.2055 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 108.7393 calculate D2E/DX2 analytically ! ! A52 A(14,22,17) 61.4306 calculate D2E/DX2 analytically ! ! A53 A(14,22,20) 103.8114 calculate D2E/DX2 analytically ! ! A54 A(17,22,20) 103.784 calculate D2E/DX2 analytically ! ! A55 A(9,23,20) 107.4 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4701 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2769 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2869 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5941 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7873 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6489 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1664 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1715 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2963 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2528 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4475 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8292 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6217 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.427 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.246 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.2049 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.9898 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6145 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5259 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5828 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2347 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6767 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.568 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5775 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6661 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2252 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.462 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6028 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2635 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8013 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2807 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6545 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2768 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2697 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -173.4737 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.5972 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8564 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 64.4002 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1778 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2757 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -52.0192 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5257 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5853 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6086 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6981 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5872 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2189 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6476 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2414 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5646 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0141 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4753 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 110.7739 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5405 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0511 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -145.6997 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7491 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7615 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,23) 0.0107 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,20) -112.1189 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,20) 155.2786 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,20) 2.0331 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,20) 112.0946 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,20) -2.05 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,20) -155.328 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6496 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.0912 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.5505 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0028 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5326 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2609 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5352 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0054 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2011 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2627 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2076 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.001 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.1195 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,20) 69.2473 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6602 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5332 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.078 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.111 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,20) -69.3015 calculate D2E/DX2 analytically ! ! D87 D(7,19,20,21) -119.4488 calculate D2E/DX2 analytically ! ! D88 D(7,19,20,22) 113.8871 calculate D2E/DX2 analytically ! ! D89 D(7,19,20,23) -3.2266 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,14) -89.6096 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,17) -26.1453 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,14) 148.2835 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,17) -148.2522 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,14) 26.1791 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,17) 89.6434 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,9) 3.2329 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,9) 119.4562 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,9) -113.8811 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 0.000000 -0.417957 0.000000 2 6 0 -0.929191 0.233837 0.803457 3 6 0 -0.928977 -2.475855 0.804135 4 6 0 0.000077 -1.824328 0.000339 5 1 0 0.594594 0.126957 -0.726296 6 1 0 0.594712 -2.369511 -0.725729 7 6 0 -2.651545 -0.420620 -0.293591 8 1 0 -2.391620 0.295529 -1.049786 9 6 0 -2.651561 -1.821404 -0.293629 10 1 0 -2.391018 -2.537614 -1.049516 11 1 0 -1.088374 -3.549731 0.711527 12 1 0 -1.088520 1.307701 0.710441 13 6 0 -1.320162 -1.891180 2.137377 14 1 0 -2.311570 -2.281016 2.444152 15 1 0 -0.601551 -2.262740 2.897591 16 6 0 -1.320253 -0.350221 2.137025 17 1 0 -2.311743 0.039637 2.443530 18 1 0 -0.601716 0.021809 2.897064 19 8 0 -3.720378 0.043961 0.504333 20 6 0 -4.384747 -1.121107 1.061612 21 1 0 -5.426507 -1.121028 0.714088 22 1 0 -4.242438 -1.121264 2.149912 23 8 0 -3.720479 -2.286115 0.504014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390602 0.000000 3 C 2.396784 2.709692 0.000000 4 C 1.406371 2.396785 1.390581 0.000000 5 H 1.085347 2.161825 3.382029 2.165401 0.000000 6 H 2.165393 3.382028 2.161810 1.085352 2.496468 7 C 2.667751 2.144372 2.897626 3.014613 3.320315 8 H 2.707574 2.361570 3.641005 3.364041 3.008411 9 C 3.014408 2.897270 2.144921 2.667885 3.810621 10 H 3.363242 3.640246 2.361652 2.707085 4.014759 11 H 3.390994 3.788031 1.089584 2.160447 4.291591 12 H 2.160439 1.089597 3.788077 3.391002 2.508235 13 C 2.912318 2.539271 1.507450 2.512853 3.992467 14 H 3.845546 3.305652 2.153876 3.394775 4.929083 15 H 3.487280 3.275003 2.129597 2.991359 4.502663 16 C 2.512873 1.507467 2.539294 2.912334 3.477491 17 H 3.394759 2.153835 3.305655 3.845525 4.301420 18 H 2.991394 2.129645 3.275023 3.487319 3.817192 19 O 3.782715 2.813584 3.772436 4.193602 4.487797 20 C 4.565900 3.720670 3.720750 4.565906 5.435818 21 H 5.518261 4.697818 4.698025 5.518322 6.315523 22 H 4.807811 3.824506 3.824272 4.807691 5.764331 23 O 4.193568 3.772415 2.813993 3.782786 5.094746 6 7 8 9 10 6 H 0.000000 7 C 3.810919 0.000000 8 H 4.015673 1.073434 0.000000 9 C 3.320455 1.400784 2.262907 0.000000 10 H 3.007936 2.262954 2.833143 1.073408 0.000000 11 H 2.508267 3.639382 4.425686 2.537914 2.412993 12 H 4.291590 2.537365 2.412667 3.639032 4.424974 13 C 3.477487 3.137632 4.010951 2.772595 3.423579 14 H 4.301448 3.327445 4.341957 2.796834 3.503979 15 H 3.817184 4.216577 5.032978 3.818534 4.342511 16 C 3.992491 2.772217 3.423534 3.137649 4.010645 17 H 4.929065 2.796271 3.503586 3.327310 4.341645 18 H 4.502719 3.818091 4.342385 4.216612 5.032667 19 O 5.094890 1.412417 2.060138 2.293185 3.293353 20 C 5.435818 2.308949 3.230699 2.308902 3.230837 21 H 6.315605 3.034205 3.785291 3.034196 3.785658 22 H 5.764152 2.998758 3.958648 2.998663 3.958553 23 O 4.487772 2.293222 3.293182 1.412366 2.060139 11 12 13 14 15 11 H 0.000000 12 H 4.857432 0.000000 13 C 2.199447 3.510362 0.000000 14 H 2.471404 4.168992 1.108590 0.000000 15 H 2.583064 4.215307 1.110128 1.769211 0.000000 16 C 3.510367 2.199443 1.540959 2.192032 2.180074 17 H 4.168936 2.471408 2.192035 2.320653 2.903768 18 H 4.215365 2.582986 2.180095 2.903745 2.284549 19 O 4.459260 2.926806 3.488931 3.339634 4.558030 20 C 4.109361 4.109445 3.337958 2.748612 4.357375 21 H 4.971720 4.971606 4.413723 3.747202 5.417693 22 H 4.232555 4.233101 3.022023 2.271531 3.888194 23 O 2.927074 4.459297 2.930080 2.397746 3.931599 16 17 18 19 20 16 C 0.000000 17 H 1.108597 0.000000 18 H 1.110118 1.769238 0.000000 19 O 2.929447 2.396822 3.930866 0.000000 20 C 3.337949 2.748521 4.357346 1.452353 0.000000 21 H 4.413640 3.746981 5.417570 2.076553 1.098197 22 H 3.022224 2.271890 3.888407 2.082841 1.097565 23 O 3.489340 3.339967 4.558496 2.330076 1.452381 21 22 23 21 H 0.000000 22 H 1.861078 0.000000 23 O 2.076557 2.082858 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 -2.023302 -0.703037 -0.702733 2 6 0 -1.094111 -1.354831 0.100724 3 6 0 -1.094325 1.354861 0.101402 4 6 0 -2.023379 0.703334 -0.702394 5 1 0 -2.617896 -1.247951 -1.429029 6 1 0 -2.618014 1.248517 -1.428462 7 6 0 0.628243 -0.700374 -0.996324 8 1 0 0.368318 -1.416523 -1.752519 9 6 0 0.628259 0.700410 -0.996362 10 1 0 0.367716 1.416620 -1.752249 11 1 0 -0.934928 2.428737 0.008794 12 1 0 -0.934782 -2.428695 0.007708 13 6 0 -0.703140 0.770186 1.434644 14 1 0 0.288268 1.160022 1.741419 15 1 0 -1.421751 1.141746 2.194858 16 6 0 -0.703049 -0.770773 1.434292 17 1 0 0.288441 -1.160631 1.740797 18 1 0 -1.421586 -1.142803 2.194331 19 8 0 1.697076 -1.164955 -0.198400 20 6 0 2.361445 0.000113 0.358879 21 1 0 3.403205 0.000034 0.011355 22 1 0 2.219136 0.000270 1.447179 23 8 0 1.697177 1.165121 -0.198719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999824 1.0978540 1.0232317 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 660.4955427616 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481833145 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= 1.21D-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= 2.95D-07 6.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.68D-10 2.39D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 389 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 -- -19.17043 -19.17042 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58711 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38586 -0.37218 -0.35578 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31364 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11394 Alpha virt. eigenvalues -- 0.12100 0.12597 0.13278 0.14450 0.14640 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22874 0.23539 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47596 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55282 0.56181 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80107 0.80767 0.81614 0.83406 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85700 0.88178 0.88269 Alpha virt. eigenvalues -- 0.88865 0.89394 0.89601 0.91397 0.92474 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00790 1.01488 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09771 1.09868 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23681 1.28180 1.29238 Alpha virt. eigenvalues -- 1.37844 1.37951 1.42828 1.44443 1.45115 Alpha virt. eigenvalues -- 1.48260 1.50276 1.51876 1.53107 1.62205 Alpha virt. eigenvalues -- 1.64701 1.66559 1.71380 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85595 1.86283 1.89943 Alpha virt. eigenvalues -- 1.91557 1.93144 1.96923 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00532 2.02761 2.03244 2.05743 2.10424 Alpha virt. eigenvalues -- 2.12864 2.15867 2.16389 2.21798 2.24010 Alpha virt. eigenvalues -- 2.25822 2.27018 2.30442 2.31425 2.32077 Alpha virt. eigenvalues -- 2.38544 2.40987 2.41152 2.44510 2.45770 Alpha virt. eigenvalues -- 2.48419 2.52550 2.54761 2.59565 2.62926 Alpha virt. eigenvalues -- 2.67332 2.69129 2.69859 2.70414 2.73703 Alpha virt. eigenvalues -- 2.75657 2.83406 2.84923 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11860 3.14246 4.01459 4.14542 4.14964 Alpha virt. eigenvalues -- 4.25173 4.27632 4.37381 4.41240 4.46798 Alpha virt. eigenvalues -- 4.51207 4.67788 4.94102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926749 0.511457 -0.044491 0.551088 0.368708 -0.050679 2 C 0.511457 5.029673 -0.023865 -0.044463 -0.053720 0.006256 3 C -0.044491 -0.023865 5.029658 0.511514 0.006255 -0.053720 4 C 0.551088 -0.044463 0.511514 4.926610 -0.050673 0.368703 5 H 0.368708 -0.053720 0.006255 -0.050673 0.622254 -0.007452 6 H -0.050679 0.006256 -0.053720 0.368703 -0.007452 0.622261 7 C -0.034495 0.159053 -0.011939 -0.032999 0.001182 -0.000001 8 H -0.006350 -0.031324 0.001795 0.002517 0.000553 0.000003 9 C -0.033023 -0.011950 0.158986 -0.034446 -0.000002 0.001181 10 H 0.002522 0.001794 -0.031297 -0.006343 0.000003 0.000554 11 H 0.007152 0.000206 0.363143 -0.041435 -0.000136 -0.007466 12 H -0.041432 0.363139 0.000206 0.007152 -0.007467 -0.000136 13 C -0.030726 -0.035361 0.375309 -0.021562 -0.000188 0.005457 14 H 0.000944 0.001751 -0.034003 0.003916 0.000016 -0.000192 15 H 0.002113 0.002050 -0.038348 -0.006112 0.000006 -0.000043 16 C -0.021553 0.375292 -0.035360 -0.030725 0.005457 -0.000188 17 H 0.003916 -0.034010 0.001752 0.000944 -0.000192 0.000016 18 H -0.006108 -0.038335 0.002048 0.002113 -0.000043 0.000006 19 O 0.001073 -0.021074 -0.000632 0.000993 -0.000032 0.000002 20 C -0.000148 0.000317 0.000315 -0.000147 0.000000 0.000000 21 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 22 H -0.000070 0.000906 0.000906 -0.000069 0.000000 0.000000 23 O 0.000994 -0.000629 -0.021070 0.001070 0.000002 -0.000032 7 8 9 10 11 12 1 C -0.034495 -0.006350 -0.033023 0.002522 0.007152 -0.041432 2 C 0.159053 -0.031324 -0.011950 0.001794 0.000206 0.363139 3 C -0.011939 0.001795 0.158986 -0.031297 0.363143 0.000206 4 C -0.032999 0.002517 -0.034446 -0.006343 -0.041435 0.007152 5 H 0.001182 0.000553 -0.000002 0.000003 -0.000136 -0.007467 6 H -0.000001 0.000003 0.001181 0.000554 -0.007466 -0.000136 7 C 4.956605 0.382454 0.453081 -0.039918 0.001867 -0.014275 8 H 0.382454 0.551271 -0.039915 -0.001041 -0.000048 -0.001373 9 C 0.453081 -0.039915 4.956483 0.382441 -0.014259 0.001870 10 H -0.039918 -0.001041 0.382441 0.551224 -0.001368 -0.000049 11 H 0.001867 -0.000048 -0.014259 -0.001368 0.610277 -0.000004 12 H -0.014275 -0.001373 0.001870 -0.000049 -0.000004 0.610290 13 C -0.018621 0.000291 -0.009629 0.001366 -0.050006 0.005444 14 H 0.001398 -0.000069 -0.012453 0.000686 -0.000703 -0.000175 15 H 0.000377 0.000006 0.002671 -0.000098 -0.000809 -0.000125 16 C -0.009659 0.001368 -0.018636 0.000292 0.005444 -0.050006 17 H -0.012462 0.000687 0.001400 -0.000069 -0.000175 -0.000700 18 H 0.002673 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O 0.209119 -0.037957 -0.032243 0.002416 -0.000023 0.001399 20 C -0.052134 0.005571 -0.052119 0.005572 -0.000093 -0.000094 21 H 0.003052 0.000112 0.003055 0.000111 0.000001 0.000001 22 H 0.005200 -0.000368 0.005195 -0.000368 0.000011 0.000011 23 O -0.032248 0.002414 0.209164 -0.037949 0.001400 -0.000023 13 14 15 16 17 18 1 C -0.030726 0.000944 0.002113 -0.021553 0.003916 -0.006108 2 C -0.035361 0.001751 0.002050 0.375292 -0.034010 -0.038335 3 C 0.375309 -0.034003 -0.038348 -0.035360 0.001752 0.002048 4 C -0.021562 0.003916 -0.006112 -0.030725 0.000944 0.002113 5 H -0.000188 0.000016 0.000006 0.005457 -0.000192 -0.000043 6 H 0.005457 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018621 0.001398 0.000377 -0.009659 -0.012462 0.002673 8 H 0.000291 -0.000069 0.000006 0.001368 0.000687 -0.000098 9 C -0.009629 -0.012453 0.002671 -0.018636 0.001400 0.000377 10 H 0.001366 0.000686 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050006 -0.000703 -0.000809 0.005444 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.050006 -0.000700 -0.000811 13 C 5.061473 0.352017 0.372529 0.339172 -0.030476 -0.032915 14 H 0.352017 0.608708 -0.040775 -0.030479 -0.014022 0.004662 15 H 0.372529 -0.040775 0.604318 -0.032922 0.004662 -0.013180 16 C 0.339172 -0.030479 -0.032922 5.061557 0.352015 0.372517 17 H -0.030476 -0.014022 0.004662 0.352015 0.608648 -0.040763 18 H -0.032915 0.004662 -0.013180 0.372517 -0.040763 0.604301 19 O 0.001089 -0.000046 -0.000035 -0.007201 0.016383 0.000098 20 C -0.000417 -0.000779 -0.000022 -0.000416 -0.000783 -0.000022 21 H 0.000098 0.000316 -0.000002 0.000097 0.000316 -0.000002 22 H 0.000556 -0.001633 0.000046 0.000559 -0.001633 0.000046 23 O -0.007174 0.016360 0.000097 0.001087 -0.000046 -0.000035 19 20 21 22 23 1 C 0.001073 -0.000148 0.000013 -0.000070 0.000994 2 C -0.021074 0.000317 -0.000132 0.000906 -0.000629 3 C -0.000632 0.000315 -0.000132 0.000906 -0.021070 4 C 0.000993 -0.000147 0.000013 -0.000069 0.001070 5 H -0.000032 0.000000 0.000000 0.000000 0.000002 6 H 0.000002 0.000000 0.000000 0.000000 -0.000032 7 C 0.209119 -0.052134 0.003052 0.005200 -0.032248 8 H -0.037957 0.005571 0.000112 -0.000368 0.002414 9 C -0.032243 -0.052119 0.003055 0.005195 0.209164 10 H 0.002416 0.005572 0.000111 -0.000368 -0.037949 11 H -0.000023 -0.000093 0.000001 0.000011 0.001400 12 H 0.001399 -0.000094 0.000001 0.000011 -0.000023 13 C 0.001089 -0.000417 0.000098 0.000556 -0.007174 14 H -0.000046 -0.000779 0.000316 -0.001633 0.016360 15 H -0.000035 -0.000022 -0.000002 0.000046 0.000097 16 C -0.007201 -0.000416 0.000097 0.000559 0.001087 17 H 0.016383 -0.000783 0.000316 -0.001633 -0.000046 18 H 0.000098 -0.000022 -0.000002 0.000046 -0.000035 19 O 8.238556 0.246435 -0.037541 -0.047716 -0.040232 20 C 0.246435 4.680531 0.364809 0.357252 0.246429 21 H -0.037541 0.364809 0.610457 -0.062048 -0.037545 22 H -0.047716 0.357252 -0.062048 0.641408 -0.047707 23 O -0.040232 0.246429 -0.037545 -0.047707 8.238481 Mulliken charges: 1 1 C -0.107654 2 C -0.157030 3 C -0.157033 4 C -0.107656 5 H 0.115469 6 H 0.115471 7 C 0.082687 8 H 0.169500 9 C 0.082770 10 H 0.169512 11 H 0.127152 12 H 0.127155 13 C -0.277728 14 H 0.144555 15 H 0.143595 16 C -0.277713 17 H 0.144592 18 H 0.143590 19 O -0.492833 20 C 0.199941 21 H 0.154953 22 H 0.149512 23 O -0.492808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007815 2 C -0.029875 3 C -0.029881 4 C 0.007815 7 C 0.252187 9 C 0.252283 13 C 0.010423 16 C 0.010469 19 O -0.492833 20 C 0.504407 23 O -0.492808 APT charges: 1 1 C -0.484328 2 C -0.593069 3 C -0.592990 4 C -0.484247 5 H 0.584544 6 H 0.584551 7 C -0.365289 8 H 0.518046 9 C -0.365109 10 H 0.517947 11 H 0.460237 12 H 0.460247 13 C -0.861221 14 H 0.334906 15 H 0.546170 16 C -0.861103 17 H 0.334879 18 H 0.546180 19 O -0.345526 20 C -0.539912 21 H 0.630431 22 H 0.320128 23 O -0.345473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100216 2 C -0.132822 3 C -0.132752 4 C 0.100304 7 C 0.152757 9 C 0.152838 13 C 0.019855 16 C 0.019955 19 O -0.345526 20 C 0.410647 23 O -0.345473 Electronic spatial extent (au): = 1390.8171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= 0.0000 Z= -0.2103 Tot= 0.3752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8577 YY= -66.1583 ZZ= -61.7267 XY= -0.0007 XZ= 2.5995 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5774 ZZ= 2.8542 XY= -0.0007 XZ= 2.5995 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8805 YYY= 0.0008 ZZZ= -2.9477 XYY= -5.2682 XXY= 0.0013 XXZ= 1.4942 XZZ= 3.9420 YZZ= -0.0008 YYZ= -5.0898 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5733 YYYY= -454.7210 ZZZZ= -407.1557 XXXY= -0.0032 XXXZ= 19.5210 YYYX= -0.0038 YYYZ= 0.0010 ZZZX= -0.3669 ZZZY= 0.0004 XXYY= -253.5428 XXZZ= -216.4192 YYZZ= -137.9528 XXYZ= 0.0000 YYXZ= 3.5002 ZZXY= 0.0005 N-N= 6.604955427616D+02 E-N=-2.486045650492D+03 KE= 4.958097602408D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.501 0.005 175.155 1.202 0.016 128.431 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 0.018801368 -0.018691318 0.000424611 2 6 -0.019786856 -0.001067926 -0.006988453 3 6 -0.019781448 0.001079803 -0.006990918 4 6 0.018788152 0.018694203 0.000414781 5 1 -0.000356455 0.000823874 -0.002243268 6 1 -0.000358202 -0.000825036 -0.002242075 7 6 -0.001373527 0.021230272 0.022358236 8 1 -0.003584949 -0.005362297 -0.009550989 9 6 -0.001386529 -0.021229833 0.022366026 10 1 -0.003592105 0.005356617 -0.009564701 11 1 0.004465198 -0.000253398 0.000197206 12 1 0.004467413 0.000246805 0.000200165 13 6 -0.000897997 -0.008980840 0.012521438 14 1 0.008482082 0.000238263 -0.003084206 15 1 -0.004647177 0.001707017 -0.004547790 16 6 -0.000908738 0.008988013 0.012509082 17 1 0.008491217 -0.000242805 -0.003078234 18 1 -0.004642512 -0.001710194 -0.004549020 19 8 -0.007552720 -0.017450018 -0.001548028 20 6 0.021050231 -0.000002102 -0.021537712 21 1 -0.000682586 -0.000002679 0.008313922 22 1 -0.007448521 0.000001442 -0.001851696 23 8 -0.007545339 0.017452138 -0.001528376 ------------------------------------------------------------------- Cartesian Forces: Max 0.022366026 RMS 0.010075577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015348661 RMS 0.003646821 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 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01863 0.01977 0.02292 0.02366 0.02510 Eigenvalues --- 0.02912 0.03109 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08849 0.09480 0.11214 Eigenvalues --- 0.11795 0.12189 0.12734 0.15494 0.16235 Eigenvalues --- 0.16925 0.18889 0.23095 0.23913 0.25539 Eigenvalues --- 0.26081 0.27579 0.28274 0.29852 0.30387 Eigenvalues --- 0.31020 0.32081 0.33257 0.33972 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38804 0.38928 Eigenvalues --- 0.40731 0.41001 0.43353 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55211 -0.55197 0.18651 -0.18645 -0.13887 D67 R13 D56 D54 D6 1 0.13878 0.13838 0.11764 -0.11762 0.11477 RFO step: Lambda0=4.413251455D-03 Lambda=-1.42415988D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193589 RMS(Int)= 0.00050480 Iteration 2 RMS(Cart)= 0.00052662 RMS(Int)= 0.00021471 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62786 0.01535 0.00000 -0.00351 -0.00376 2.62410 R2 2.65766 -0.01366 0.00000 -0.00171 -0.00223 2.65543 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 4.05228 0.00083 0.00000 0.17515 0.17531 4.22759 R5 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R6 2.84870 0.00303 0.00000 0.00830 0.00843 2.85713 R7 2.62782 0.01534 0.00000 -0.00350 -0.00375 2.62407 R8 4.05331 0.00083 0.00000 0.17496 0.17513 4.22844 R9 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84867 0.00303 0.00000 0.00832 0.00845 2.85711 R11 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R12 2.02850 0.00228 0.00000 0.00378 0.00378 2.03228 R13 2.64710 0.00407 0.00000 -0.01751 -0.01696 2.63014 R14 2.66908 -0.00857 0.00000 -0.02614 -0.02634 2.64274 R15 2.02845 0.00229 0.00000 0.00380 0.00380 2.03225 R16 2.66898 -0.00857 0.00000 -0.02612 -0.02632 2.64267 R17 2.09493 -0.00748 0.00000 -0.01618 -0.01603 2.07890 R18 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R19 2.91199 0.00339 0.00000 0.02078 0.02070 2.93269 R20 4.29257 0.00203 0.00000 0.05765 0.05771 4.35029 R21 2.09494 -0.00748 0.00000 -0.01619 -0.01604 2.07891 R22 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R23 4.29325 0.00203 0.00000 0.05766 0.05773 4.35098 R24 2.74455 -0.01321 0.00000 -0.03747 -0.03752 2.70703 R25 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R26 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R27 2.74460 -0.01322 0.00000 -0.03750 -0.03755 2.70705 A1 2.05851 -0.00023 0.00000 0.00587 0.00564 2.06415 A2 2.11458 -0.00009 0.00000 -0.00850 -0.00859 2.10599 A3 2.09693 -0.00005 0.00000 -0.00218 -0.00233 2.09460 A4 1.66901 0.00670 0.00000 0.03136 0.03113 1.70014 A5 2.10637 -0.00135 0.00000 -0.01240 -0.01282 2.09355 A6 2.09771 -0.00051 0.00000 0.00061 0.00111 2.09882 A7 1.71092 0.00004 0.00000 0.00501 0.00552 1.71644 A8 1.69710 -0.00310 0.00000 -0.03401 -0.03407 1.66303 A9 2.00362 0.00024 0.00000 0.01009 0.01004 2.01365 A10 1.66872 0.00670 0.00000 0.03140 0.03117 1.69989 A11 2.10643 -0.00134 0.00000 -0.01240 -0.01282 2.09360 A12 2.09772 -0.00051 0.00000 0.00060 0.00110 2.09883 A13 1.71099 0.00003 0.00000 0.00500 0.00551 1.71649 A14 1.69704 -0.00310 0.00000 -0.03397 -0.03403 1.66300 A15 2.00366 0.00024 0.00000 0.01007 0.01002 2.01368 A16 2.05854 -0.00022 0.00000 0.00587 0.00564 2.06417 A17 2.09691 -0.00005 0.00000 -0.00217 -0.00232 2.09459 A18 2.11458 -0.00009 0.00000 -0.00851 -0.00859 2.10598 A19 1.53308 0.00303 0.00000 0.00497 0.00430 1.53738 A20 1.88097 -0.00063 0.00000 -0.00869 -0.00863 1.87233 A21 1.79098 0.00539 0.00000 0.02002 0.01986 1.81084 A22 2.30116 -0.00510 0.00000 -0.03763 -0.03742 2.26374 A23 1.94096 0.00391 0.00000 0.03389 0.03380 1.97476 A24 1.90597 -0.00243 0.00000 -0.00155 -0.00171 1.90426 A25 1.88083 -0.00064 0.00000 -0.00869 -0.00864 1.87219 A26 1.53268 0.00303 0.00000 0.00507 0.00440 1.53708 A27 1.79094 0.00538 0.00000 0.01998 0.01983 1.81077 A28 2.30130 -0.00510 0.00000 -0.03766 -0.03745 2.26385 A29 1.90607 -0.00242 0.00000 -0.00156 -0.00172 1.90435 A30 1.94106 0.00391 0.00000 0.03390 0.03380 1.97486 A31 1.91817 -0.00015 0.00000 0.00341 0.00380 1.92196 A32 1.88374 0.00037 0.00000 -0.00509 -0.00513 1.87861 A33 1.96890 -0.00115 0.00000 -0.00095 -0.00131 1.96759 A34 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A35 1.93014 0.00093 0.00000 0.00723 0.00705 1.93719 A36 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A37 2.14694 -0.00066 0.00000 0.00471 0.00485 2.15179 A38 1.96886 -0.00115 0.00000 -0.00094 -0.00131 1.96755 A39 1.91808 -0.00015 0.00000 0.00343 0.00382 1.92190 A40 1.88380 0.00037 0.00000 -0.00511 -0.00515 1.87865 A41 1.93014 0.00092 0.00000 0.00724 0.00705 1.93719 A42 1.91233 0.00040 0.00000 -0.00331 -0.00303 1.90930 A43 1.84600 -0.00035 0.00000 -0.00172 -0.00184 1.84416 A44 2.14673 -0.00066 0.00000 0.00470 0.00484 2.15157 A45 1.87452 0.00012 0.00000 -0.00450 -0.00450 1.87002 A46 1.88857 0.00115 0.00000 0.01768 0.01732 1.90589 A47 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90545 A48 1.86182 0.00452 0.00000 0.01073 0.01080 1.87262 A49 2.02281 -0.00536 0.00000 -0.05675 -0.05655 1.96626 A50 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A51 1.89786 -0.00031 0.00000 0.00781 0.00757 1.90543 A52 1.07217 -0.00009 0.00000 -0.00572 -0.00591 1.06625 A53 1.81185 -0.00010 0.00000 -0.00101 -0.00103 1.81082 A54 1.81137 -0.00010 0.00000 -0.00095 -0.00097 1.81040 A55 1.87448 0.00011 0.00000 -0.00450 -0.00450 1.86998 D1 -1.16012 0.00334 0.00000 0.01126 0.01156 -1.14856 D2 -2.95444 -0.00061 0.00000 -0.01155 -0.01126 -2.96570 D3 0.61587 0.00369 0.00000 -0.00939 -0.00921 0.60667 D4 1.80806 0.00098 0.00000 -0.02033 -0.02019 1.78787 D5 0.01374 -0.00297 0.00000 -0.04314 -0.04301 -0.02927 D6 -2.69913 0.00133 0.00000 -0.04097 -0.04095 -2.74009 D7 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D8 2.96996 -0.00234 0.00000 -0.03189 -0.03216 2.93780 D9 -2.97005 0.00234 0.00000 0.03191 0.03218 -2.93787 D10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D11 -1.31417 0.00195 0.00000 0.02339 0.02345 -1.29072 D12 1.01670 -0.00249 0.00000 -0.01743 -0.01718 0.99953 D13 3.02723 -0.00299 0.00000 -0.01343 -0.01349 3.01374 D14 0.81732 0.00211 0.00000 0.01880 0.01893 0.83625 D15 -3.13499 -0.00233 0.00000 -0.02201 -0.02170 3.12650 D16 -1.12446 -0.00283 0.00000 -0.01802 -0.01801 -1.14248 D17 2.84918 0.00168 0.00000 0.02277 0.02298 2.87216 D18 -1.10313 -0.00276 0.00000 -0.01804 -0.01765 -1.12078 D19 0.90739 -0.00326 0.00000 -0.01405 -0.01396 0.89344 D20 -0.58668 -0.00323 0.00000 0.01117 0.01098 -0.57570 D21 -2.74935 -0.00349 0.00000 -0.00015 -0.00016 -2.74951 D22 1.52861 -0.00320 0.00000 0.00289 0.00286 1.53146 D23 1.17347 0.00265 0.00000 0.02740 0.02697 1.20044 D24 -0.98920 0.00239 0.00000 0.01609 0.01583 -0.97336 D25 -2.99443 0.00268 0.00000 0.01913 0.01885 -2.97558 D26 2.95969 0.00120 0.00000 0.01834 0.01820 2.97788 D27 0.79702 0.00093 0.00000 0.00703 0.00705 0.80408 D28 -1.20821 0.00122 0.00000 0.01007 0.01007 -1.19814 D29 1.15998 -0.00334 0.00000 -0.01119 -0.01149 1.14849 D30 -1.80821 -0.00098 0.00000 0.02037 0.02022 -1.78799 D31 2.95421 0.00061 0.00000 0.01164 0.01135 2.96555 D32 -0.01398 0.00297 0.00000 0.04319 0.04306 0.02908 D33 -0.61576 -0.00369 0.00000 0.00939 0.00921 -0.60656 D34 2.69923 -0.00133 0.00000 0.04094 0.04092 2.74015 D35 -1.01712 0.00249 0.00000 0.01745 0.01720 -0.99992 D36 1.31370 -0.00195 0.00000 -0.02335 -0.02342 1.29029 D37 -3.02769 0.00299 0.00000 0.01348 0.01354 -3.01415 D38 3.13456 0.00234 0.00000 0.02204 0.02173 -3.12690 D39 -0.81780 -0.00210 0.00000 -0.01876 -0.01889 -0.83669 D40 1.12400 0.00284 0.00000 0.01807 0.01807 1.14206 D41 1.10266 0.00276 0.00000 0.01808 0.01768 1.12034 D42 -2.84970 -0.00168 0.00000 -0.02272 -0.02293 -2.87263 D43 -0.90791 0.00326 0.00000 0.01411 0.01402 -0.89388 D44 2.74934 0.00349 0.00000 0.00015 0.00016 2.74951 D45 -1.52865 0.00320 0.00000 -0.00289 -0.00285 -1.53150 D46 0.58658 0.00323 0.00000 -0.01114 -0.01096 0.57563 D47 0.98957 -0.00239 0.00000 -0.01615 -0.01590 0.97367 D48 2.99476 -0.00268 0.00000 -0.01919 -0.01891 2.97585 D49 -1.17319 -0.00266 0.00000 -0.02745 -0.02702 -1.20021 D50 -0.79670 -0.00093 0.00000 -0.00710 -0.00713 -0.80383 D51 1.20849 -0.00122 0.00000 -0.01014 -0.01014 1.19835 D52 -2.95946 -0.00120 0.00000 -0.01839 -0.01825 -2.97771 D53 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00022 D54 -1.80599 -0.00098 0.00000 0.02181 0.02150 -1.78448 D55 1.93337 0.00478 0.00000 0.01814 0.01788 1.95125 D56 1.80712 0.00097 0.00000 -0.02201 -0.02170 1.78543 D57 0.00089 0.00000 0.00000 -0.00017 -0.00017 0.00072 D58 -2.54294 0.00576 0.00000 -0.00385 -0.00379 -2.54673 D59 -1.93294 -0.00479 0.00000 -0.01822 -0.01797 -1.95091 D60 2.54402 -0.00577 0.00000 0.00361 0.00355 2.54757 D61 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D62 -1.95684 -0.00008 0.00000 0.01355 0.01352 -1.94332 D63 2.71012 -0.00650 0.00000 -0.00808 -0.00833 2.70179 D64 0.03548 0.00083 0.00000 0.01274 0.01265 0.04814 D65 1.95642 0.00009 0.00000 -0.01347 -0.01344 1.94298 D66 -0.03578 -0.00082 0.00000 -0.01263 -0.01255 -0.04832 D67 -2.71098 0.00651 0.00000 0.00826 0.00851 -2.70247 D68 -1.72176 0.00040 0.00000 -0.02538 -0.02540 -1.74716 D69 2.53232 0.00023 0.00000 -0.02016 -0.02025 2.51207 D70 0.46339 -0.00052 0.00000 -0.01903 -0.01929 0.44411 D71 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D72 2.15605 -0.00033 0.00000 0.00923 0.00938 2.16543 D73 -2.09895 0.00001 0.00000 0.00938 0.00943 -2.08952 D74 -2.15610 0.00033 0.00000 -0.00924 -0.00939 -2.16548 D75 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D76 2.02809 0.00034 0.00000 0.00017 0.00006 2.02816 D77 2.09898 -0.00001 0.00000 -0.00940 -0.00945 2.08953 D78 -2.02820 -0.00034 0.00000 -0.00014 -0.00004 -2.02825 D79 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D80 -0.50823 0.00079 0.00000 0.02367 0.02381 -0.48442 D81 1.20859 0.00071 0.00000 0.02213 0.02223 1.23082 D82 1.72194 -0.00040 0.00000 0.02537 0.02539 1.74733 D83 -0.46309 0.00052 0.00000 0.01900 0.01925 -0.44384 D84 -2.53209 -0.00023 0.00000 0.02014 0.02023 -2.51186 D85 0.50808 -0.00079 0.00000 -0.02366 -0.02379 0.48429 D86 -1.20954 -0.00071 0.00000 -0.02202 -0.02212 -1.23166 D87 -2.08478 -0.00575 0.00000 -0.05541 -0.05573 -2.14050 D88 1.98770 0.00037 0.00000 -0.00165 -0.00175 1.98596 D89 -0.05632 -0.00152 0.00000 -0.02054 -0.02058 -0.07689 D90 -1.56398 -0.00246 0.00000 -0.00750 -0.00745 -1.57144 D91 -0.45632 -0.00258 0.00000 -0.01376 -0.01391 -0.47023 D92 2.58803 0.00006 0.00000 0.00309 0.00319 2.59122 D93 -2.58749 -0.00006 0.00000 -0.00317 -0.00326 -2.59075 D94 0.45691 0.00257 0.00000 0.01368 0.01383 0.47074 D95 1.56457 0.00245 0.00000 0.00743 0.00738 1.57195 D96 0.05643 0.00152 0.00000 0.02050 0.02054 0.07696 D97 2.08490 0.00575 0.00000 0.05536 0.05568 2.14059 D98 -1.98760 -0.00037 0.00000 0.00160 0.00170 -1.98590 Item Value Threshold Converged? Maximum Force 0.015349 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121740 0.001800 NO RMS Displacement 0.031939 0.001200 NO Predicted change in Energy=-4.941001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049165 -0.418527 0.024689 2 6 0 -0.888162 0.239239 0.810190 3 6 0 -0.887997 -2.481219 0.810832 4 6 0 0.049216 -1.823719 0.025003 5 1 0 0.633357 0.125145 -0.713721 6 1 0 0.633439 -2.367673 -0.713180 7 6 0 -2.712813 -0.425130 -0.300701 8 1 0 -2.442754 0.261873 -1.082785 9 6 0 -2.712829 -1.816940 -0.300721 10 1 0 -2.442251 -2.504006 -1.082549 11 1 0 -1.023982 -3.557058 0.709450 12 1 0 -1.024098 1.315049 0.708390 13 6 0 -1.313348 -1.896651 2.138708 14 1 0 -2.299054 -2.290753 2.427339 15 1 0 -0.610517 -2.262500 2.905199 16 6 0 -1.313424 -0.344736 2.138365 17 1 0 -2.299193 0.049393 2.426746 18 1 0 -0.610650 0.021551 2.904690 19 8 0 -3.769901 0.032618 0.492253 20 6 0 -4.407576 -1.121114 1.052897 21 1 0 -5.468669 -1.121072 0.769043 22 1 0 -4.260968 -1.121228 2.139867 23 8 0 -3.769959 -2.274793 0.492046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388614 0.000000 3 C 2.398122 2.720458 0.000000 4 C 1.405192 2.398122 1.388596 0.000000 5 H 1.087249 2.156465 3.381111 2.164488 0.000000 6 H 2.164484 3.381111 2.156449 1.087252 2.492818 7 C 2.781087 2.237145 2.965293 3.113027 3.416174 8 H 2.810535 2.449617 3.677989 3.433191 3.101188 9 C 3.112886 2.965030 2.237595 2.781193 3.890916 10 H 3.432543 3.677369 2.449717 2.810136 4.062984 11 H 3.386874 3.800061 1.089128 2.150507 4.281449 12 H 2.150495 1.089133 3.800088 3.386870 2.487053 13 C 2.917254 2.551033 1.511919 2.515879 4.001709 14 H 3.846048 3.317627 2.154171 3.391712 4.929691 15 H 3.483210 3.274881 2.123960 2.987190 4.510505 16 C 2.515894 1.511928 2.551057 2.917272 3.484988 17 H 3.391697 2.154136 3.317627 3.846029 4.297455 18 H 2.987211 2.123990 3.274908 3.483251 3.827686 19 O 3.873940 2.906578 3.837478 4.271997 4.566357 20 C 4.627460 3.780971 3.780995 4.627442 5.484990 21 H 5.611963 4.778408 4.778525 5.611983 6.402060 22 H 4.852321 3.872303 3.872059 4.852198 5.800934 23 O 4.271985 3.837490 2.906879 3.873977 5.157788 6 7 8 9 10 6 H 0.000000 7 C 3.891146 0.000000 8 H 4.063753 1.075434 0.000000 9 C 3.416276 1.391810 2.237415 0.000000 10 H 3.100789 2.237457 2.765879 1.075420 0.000000 11 H 2.487078 3.698855 4.450758 2.626911 2.516279 12 H 4.281440 2.626452 2.515964 3.698577 4.450146 13 C 3.484983 3.174050 4.038911 2.813488 3.466958 14 H 4.297475 3.330758 4.342524 2.799647 3.519275 15 H 3.827682 4.251279 5.062960 3.859555 4.394963 16 C 4.001732 2.813147 3.466867 3.174092 4.038686 17 H 4.929672 2.799147 3.518886 3.330671 4.342288 18 H 4.510557 3.859164 4.394806 4.251337 5.062734 19 O 5.157893 1.398479 2.072346 2.273119 3.267585 20 C 5.484959 2.277904 3.214702 2.277855 3.214813 21 H 6.402087 3.037010 3.807619 3.036985 3.807901 22 H 5.800752 2.972829 3.950235 2.972746 3.950161 23 O 4.566302 2.273161 3.267451 1.398440 2.072366 11 12 13 14 15 11 H 0.000000 12 H 4.872107 0.000000 13 C 2.209856 3.527676 0.000000 14 H 2.486057 4.193102 1.100109 0.000000 15 H 2.582275 4.218516 1.102418 1.755079 0.000000 16 C 3.527688 2.209848 1.551915 2.200444 2.181727 17 H 4.193061 2.486060 2.200442 2.340146 2.902653 18 H 4.218573 2.582210 2.181745 2.902640 2.284051 19 O 4.524712 3.038219 3.530941 3.362440 4.590379 20 C 4.183359 4.183479 3.369672 2.775431 4.376236 21 H 5.068808 5.068784 4.443444 3.763583 5.428412 22 H 4.296212 4.296731 3.047908 2.302072 3.900516 23 O 3.038398 4.524768 2.981514 2.430880 3.975617 16 17 18 19 20 16 C 0.000000 17 H 1.100109 0.000000 18 H 1.102412 1.755102 0.000000 19 O 2.980999 2.430129 3.975027 0.000000 20 C 3.369685 2.775397 4.376239 1.432497 0.000000 21 H 4.443399 3.763449 5.428344 2.072058 1.098403 22 H 3.048107 2.302437 3.900733 2.070541 1.096813 23 O 3.531295 3.362746 4.590782 2.307411 1.432510 21 22 23 21 H 0.000000 22 H 1.826937 0.000000 23 O 2.072055 2.070535 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 -2.067986 -0.702439 -0.708414 2 6 0 -1.142074 -1.360210 0.090507 3 6 0 -1.142199 1.360248 0.091105 4 6 0 -2.068015 0.702752 -0.708123 5 1 0 -2.641498 -1.246113 -1.455148 6 1 0 -2.641543 1.246704 -1.454647 7 6 0 0.698390 -0.695892 -0.994014 8 1 0 0.439605 -1.382902 -1.779893 9 6 0 0.698432 0.695918 -0.994056 10 1 0 0.439148 1.382977 -1.779708 11 1 0 -1.004749 2.436082 -0.008326 12 1 0 -1.004706 -2.436025 -0.009308 13 6 0 -0.736016 0.775693 1.424975 14 1 0 0.245440 1.169782 1.727759 15 1 0 -1.449801 1.141567 2.181264 16 6 0 -0.735963 -0.776222 1.424658 17 1 0 0.245545 -1.170365 1.727204 18 1 0 -1.449702 -1.142484 2.180793 19 8 0 1.743946 -1.153646 -0.185919 20 6 0 2.373507 0.000083 0.383828 21 1 0 3.438575 0.000018 0.115277 22 1 0 2.211267 0.000217 1.468575 23 8 0 1.744050 1.153765 -0.186161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063255 1.0592361 0.9899794 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 656.3019533903 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000005 0.006232 0.000007 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486807138 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.008270260 -0.006045716 0.001196975 2 6 -0.008625860 -0.000575914 -0.003653549 3 6 -0.008626767 0.000582609 -0.003656664 4 6 0.008265453 0.006047261 0.001193915 5 1 -0.000583725 0.000240753 -0.001145910 6 1 -0.000584478 -0.000241261 -0.001145682 7 6 0.000798451 0.009548654 0.009108648 8 1 -0.001626840 -0.002788940 -0.004245351 9 6 0.000802945 -0.009551569 0.009114342 10 1 -0.001636673 0.002786867 -0.004252205 11 1 0.002387296 -0.000224815 0.000479719 12 1 0.002386895 0.000222746 0.000481136 13 6 0.000203648 -0.002873541 0.004846196 14 1 0.003322497 -0.000542512 -0.001797080 15 1 -0.001505190 0.000580118 -0.001406974 16 6 0.000199082 0.002875583 0.004839539 17 1 0.003326662 0.000539927 -0.001792198 18 1 -0.001502892 -0.000581741 -0.001407885 19 8 -0.004070258 -0.005741119 -0.001409581 20 6 0.007246180 -0.000001174 -0.007822394 21 1 -0.000428477 -0.000001084 0.003739585 22 1 -0.003954804 0.000002270 0.000136102 23 8 -0.004063405 0.005742600 -0.001400685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009551569 RMS 0.004098947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759712 RMS 0.001408999 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 --- -0.04203 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11208 Eigenvalues --- 0.11790 0.12181 0.12729 0.15492 0.16239 Eigenvalues --- 0.16922 0.18902 0.23092 0.23910 0.25534 Eigenvalues --- 0.26073 0.27576 0.28270 0.29837 0.30387 Eigenvalues --- 0.31003 0.32080 0.33290 0.33982 0.35161 Eigenvalues --- 0.35182 0.36042 0.36146 0.38804 0.38927 Eigenvalues --- 0.40727 0.41000 0.43296 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55582 -0.55569 0.18272 -0.18268 -0.14316 D67 R13 D56 D54 D6 1 0.14310 0.13454 0.11436 -0.11435 0.11013 RFO step: Lambda0=7.611033977D-04 Lambda=-3.69340557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752673 RMS(Int)= 0.00035393 Iteration 2 RMS(Cart)= 0.00034761 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62410 0.00576 0.00000 -0.00471 -0.00484 2.61927 R2 2.65543 -0.00454 0.00000 0.00380 0.00353 2.65896 R3 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R4 4.22759 0.00086 0.00000 0.12847 0.12861 4.35620 R5 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R6 2.85713 0.00124 0.00000 0.00505 0.00510 2.86223 R7 2.62407 0.00576 0.00000 -0.00468 -0.00481 2.61926 R8 4.22844 0.00085 0.00000 0.12785 0.12799 4.35643 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85711 0.00124 0.00000 0.00508 0.00512 2.86223 R11 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R12 2.03228 0.00090 0.00000 0.00290 0.00290 2.03517 R13 2.63014 0.00241 0.00000 -0.00812 -0.00770 2.62244 R14 2.64274 -0.00220 0.00000 -0.01148 -0.01148 2.63127 R15 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R16 2.64267 -0.00220 0.00000 -0.01142 -0.01142 2.63125 R17 2.07890 -0.00229 0.00000 -0.00845 -0.00845 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.35029 0.00153 0.00000 0.07381 0.07381 4.42410 R21 2.07891 -0.00229 0.00000 -0.00845 -0.00845 2.07045 R22 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R23 4.35098 0.00154 0.00000 0.07366 0.07366 4.42464 R24 2.70703 -0.00401 0.00000 -0.01492 -0.01503 2.69200 R25 2.07568 -0.00055 0.00000 0.00031 0.00031 2.07600 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R27 2.70705 -0.00401 0.00000 -0.01494 -0.01505 2.69200 A1 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A2 2.10599 -0.00008 0.00000 -0.00660 -0.00683 2.09916 A3 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A4 1.70014 0.00292 0.00000 0.02259 0.02246 1.72260 A5 2.09355 -0.00069 0.00000 -0.01168 -0.01210 2.08145 A6 2.09882 -0.00030 0.00000 0.00092 0.00116 2.09998 A7 1.71644 0.00018 0.00000 0.01633 0.01656 1.73299 A8 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63771 A9 2.01365 0.00020 0.00000 0.00485 0.00495 2.01861 A10 1.69989 0.00292 0.00000 0.02274 0.02261 1.72250 A11 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A12 2.09883 -0.00030 0.00000 0.00090 0.00114 2.09997 A13 1.71649 0.00018 0.00000 0.01633 0.01656 1.73305 A14 1.66300 -0.00130 0.00000 -0.02529 -0.02525 1.63775 A15 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A16 2.06417 -0.00015 0.00000 0.00343 0.00331 2.06748 A17 2.09459 0.00001 0.00000 -0.00351 -0.00378 2.09081 A18 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A19 1.53738 0.00144 0.00000 0.00821 0.00771 1.54509 A20 1.87233 -0.00033 0.00000 -0.00658 -0.00656 1.86577 A21 1.81084 0.00234 0.00000 0.03145 0.03138 1.84222 A22 2.26374 -0.00235 0.00000 -0.03649 -0.03631 2.22744 A23 1.97476 0.00161 0.00000 0.02147 0.02099 1.99575 A24 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A25 1.87219 -0.00033 0.00000 -0.00648 -0.00646 1.86574 A26 1.53708 0.00144 0.00000 0.00848 0.00799 1.54507 A27 1.81077 0.00234 0.00000 0.03147 0.03139 1.84217 A28 2.26385 -0.00235 0.00000 -0.03659 -0.03641 2.22744 A29 1.90435 -0.00095 0.00000 -0.00067 -0.00091 1.90344 A30 1.97486 0.00161 0.00000 0.02142 0.02092 1.99578 A31 1.92196 0.00000 0.00000 -0.00740 -0.00716 1.91481 A32 1.87861 0.00009 0.00000 -0.00032 -0.00036 1.87825 A33 1.96759 -0.00039 0.00000 -0.00014 -0.00032 1.96727 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.93719 0.00030 0.00000 0.01026 0.01012 1.94731 A36 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A37 2.15179 0.00000 0.00000 0.00503 0.00485 2.15664 A38 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A39 1.92190 0.00000 0.00000 -0.00736 -0.00712 1.91479 A40 1.87865 0.00009 0.00000 -0.00034 -0.00037 1.87827 A41 1.93719 0.00030 0.00000 0.01026 0.01013 1.94732 A42 1.90930 0.00015 0.00000 -0.00235 -0.00219 1.90711 A43 1.84416 -0.00013 0.00000 -0.00042 -0.00048 1.84368 A44 2.15157 0.00000 0.00000 0.00507 0.00489 2.15646 A45 1.87002 0.00008 0.00000 -0.00299 -0.00315 1.86686 A46 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A47 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91641 A48 1.87262 0.00166 0.00000 0.00326 0.00292 1.87554 A49 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A50 1.90587 0.00048 0.00000 0.01018 0.01010 1.91597 A51 1.90543 -0.00011 0.00000 0.01091 0.01096 1.91639 A52 1.06625 -0.00019 0.00000 -0.00777 -0.00785 1.05840 A53 1.81082 -0.00015 0.00000 -0.00276 -0.00276 1.80806 A54 1.81040 -0.00015 0.00000 -0.00258 -0.00258 1.80782 A55 1.86998 0.00008 0.00000 -0.00297 -0.00313 1.86685 D1 -1.14856 0.00144 0.00000 0.00822 0.00833 -1.14023 D2 -2.96570 -0.00042 0.00000 -0.02208 -0.02179 -2.98749 D3 0.60667 0.00163 0.00000 -0.00759 -0.00747 0.59919 D4 1.78787 0.00026 0.00000 -0.02876 -0.02875 1.75913 D5 -0.02927 -0.00160 0.00000 -0.05905 -0.05887 -0.08814 D6 -2.74009 0.00045 0.00000 -0.04457 -0.04455 -2.78464 D7 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D8 2.93780 -0.00119 0.00000 -0.03708 -0.03724 2.90056 D9 -2.93787 0.00119 0.00000 0.03716 0.03732 -2.90056 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D11 -1.29072 0.00100 0.00000 0.02575 0.02580 -1.26492 D12 0.99953 -0.00104 0.00000 -0.01170 -0.01156 0.98797 D13 3.01374 -0.00118 0.00000 -0.00066 -0.00074 3.01300 D14 0.83625 0.00107 0.00000 0.02333 0.02356 0.85982 D15 3.12650 -0.00097 0.00000 -0.01413 -0.01380 3.11270 D16 -1.14248 -0.00111 0.00000 -0.00308 -0.00297 -1.14545 D17 2.87216 0.00103 0.00000 0.02586 0.02600 2.89817 D18 -1.12078 -0.00101 0.00000 -0.01159 -0.01136 -1.13214 D19 0.89344 -0.00115 0.00000 -0.00055 -0.00054 0.89290 D20 -0.57570 -0.00147 0.00000 0.00834 0.00822 -0.56748 D21 -2.74951 -0.00157 0.00000 0.00060 0.00062 -2.74889 D22 1.53146 -0.00147 0.00000 0.00510 0.00506 1.53652 D23 1.20044 0.00110 0.00000 0.01955 0.01933 1.21977 D24 -0.97336 0.00100 0.00000 0.01181 0.01173 -0.96164 D25 -2.97558 0.00111 0.00000 0.01631 0.01616 -2.95941 D26 2.97788 0.00069 0.00000 0.02606 0.02605 3.00393 D27 0.80408 0.00059 0.00000 0.01832 0.01844 0.82252 D28 -1.19814 0.00069 0.00000 0.02282 0.02288 -1.17526 D29 1.14849 -0.00144 0.00000 -0.00815 -0.00826 1.14023 D30 -1.78799 -0.00026 0.00000 0.02885 0.02883 -1.75916 D31 2.96555 0.00042 0.00000 0.02224 0.02195 2.98750 D32 0.02908 0.00160 0.00000 0.05923 0.05905 0.08812 D33 -0.60656 -0.00163 0.00000 0.00750 0.00738 -0.59918 D34 2.74015 -0.00045 0.00000 0.04449 0.04447 2.78463 D35 -0.99992 0.00104 0.00000 0.01183 0.01169 -0.98823 D36 1.29029 -0.00100 0.00000 -0.02560 -0.02565 1.26464 D37 -3.01415 0.00118 0.00000 0.00081 0.00089 -3.01326 D38 -3.12690 0.00097 0.00000 0.01426 0.01393 -3.11297 D39 -0.83669 -0.00107 0.00000 -0.02317 -0.02341 -0.86010 D40 1.14206 0.00111 0.00000 0.00324 0.00313 1.14519 D41 1.12034 0.00101 0.00000 0.01174 0.01151 1.13185 D42 -2.87263 -0.00103 0.00000 -0.02568 -0.02583 -2.89846 D43 -0.89388 0.00115 0.00000 0.00073 0.00071 -0.89317 D44 2.74951 0.00157 0.00000 -0.00055 -0.00057 2.74894 D45 -1.53150 0.00147 0.00000 -0.00503 -0.00499 -1.53649 D46 0.57563 0.00147 0.00000 -0.00824 -0.00812 0.56750 D47 0.97367 -0.00100 0.00000 -0.01197 -0.01189 0.96178 D48 2.97585 -0.00111 0.00000 -0.01645 -0.01631 2.95954 D49 -1.20021 -0.00111 0.00000 -0.01966 -0.01945 -1.21966 D50 -0.80383 -0.00059 0.00000 -0.01851 -0.01864 -0.82246 D51 1.19835 -0.00070 0.00000 -0.02299 -0.02305 1.17530 D52 -2.97771 -0.00069 0.00000 -0.02621 -0.02619 -3.00390 D53 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D54 -1.78448 -0.00053 0.00000 0.01229 0.01226 -1.77222 D55 1.95125 0.00209 0.00000 0.03286 0.03268 1.98393 D56 1.78543 0.00052 0.00000 -0.01290 -0.01286 1.77257 D57 0.00072 0.00000 0.00000 -0.00053 -0.00052 0.00020 D58 -2.54673 0.00262 0.00000 0.02004 0.01990 -2.52683 D59 -1.95091 -0.00209 0.00000 -0.03298 -0.03280 -1.98371 D60 2.54757 -0.00262 0.00000 -0.02061 -0.02046 2.52710 D61 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D62 -1.94332 0.00021 0.00000 0.01938 0.01931 -1.92401 D63 2.70179 -0.00288 0.00000 -0.00970 -0.01021 2.69158 D64 0.04814 0.00057 0.00000 0.02701 0.02703 0.07516 D65 1.94298 -0.00021 0.00000 -0.01922 -0.01915 1.92384 D66 -0.04832 -0.00057 0.00000 -0.02694 -0.02696 -0.07528 D67 -2.70247 0.00288 0.00000 0.01016 0.01068 -2.69179 D68 -1.74716 -0.00017 0.00000 -0.02731 -0.02734 -1.77450 D69 2.51207 -0.00020 0.00000 -0.02309 -0.02320 2.48887 D70 0.44411 -0.00046 0.00000 -0.02548 -0.02571 0.41840 D71 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D72 2.16543 -0.00007 0.00000 -0.00198 -0.00189 2.16354 D73 -2.08952 0.00004 0.00000 0.00206 0.00211 -2.08741 D74 -2.16548 0.00007 0.00000 0.00195 0.00186 -2.16362 D75 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D76 2.02816 0.00011 0.00000 0.00406 0.00402 2.03218 D77 2.08953 -0.00004 0.00000 -0.00213 -0.00218 2.08736 D78 -2.02825 -0.00011 0.00000 -0.00406 -0.00402 -2.03227 D79 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D80 -0.48442 0.00060 0.00000 0.03145 0.03143 -0.45299 D81 1.23082 0.00048 0.00000 0.02861 0.02861 1.25943 D82 1.74733 0.00017 0.00000 0.02729 0.02732 1.77466 D83 -0.44384 0.00046 0.00000 0.02541 0.02564 -0.41820 D84 -2.51186 0.00020 0.00000 0.02305 0.02316 -2.48869 D85 0.48429 -0.00060 0.00000 -0.03141 -0.03140 0.45289 D86 -1.23166 -0.00047 0.00000 -0.02828 -0.02828 -1.25994 D87 -2.14050 -0.00278 0.00000 -0.06271 -0.06277 -2.20328 D88 1.98596 -0.00028 0.00000 -0.02260 -0.02262 1.96334 D89 -0.07689 -0.00102 0.00000 -0.04328 -0.04345 -0.12034 D90 -1.57144 -0.00081 0.00000 -0.00381 -0.00378 -1.57522 D91 -0.47023 -0.00106 0.00000 -0.01270 -0.01274 -0.48297 D92 2.59122 0.00012 0.00000 0.00435 0.00438 2.59561 D93 -2.59075 -0.00012 0.00000 -0.00454 -0.00458 -2.59533 D94 0.47074 0.00105 0.00000 0.01248 0.01252 0.48326 D95 1.57195 0.00081 0.00000 0.00359 0.00356 1.57551 D96 0.07696 0.00102 0.00000 0.04325 0.04342 0.12039 D97 2.14059 0.00278 0.00000 0.06267 0.06274 2.20332 D98 -1.98590 0.00028 0.00000 0.02258 0.02260 -1.96330 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117727 0.001800 NO RMS Displacement 0.027485 0.001200 NO Predicted change in Energy=-1.629498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088273 -0.417551 0.044097 2 6 0 -0.853318 0.243058 0.817501 3 6 0 -0.853260 -2.484954 0.818026 4 6 0 0.088299 -1.824610 0.044362 5 1 0 0.653790 0.123054 -0.712370 6 1 0 0.653847 -2.365484 -0.711891 7 6 0 -2.754762 -0.427242 -0.300155 8 1 0 -2.478550 0.230158 -1.107243 9 6 0 -2.754714 -1.814979 -0.300063 10 1 0 -2.478298 -2.472474 -1.107002 11 1 0 -0.961714 -3.563990 0.718626 12 1 0 -0.961800 1.322051 0.717670 13 6 0 -1.302153 -1.899817 2.140981 14 1 0 -2.285268 -2.302646 2.408625 15 1 0 -0.612617 -2.262271 2.915994 16 6 0 -1.302201 -0.341565 2.140682 17 1 0 -2.285355 0.061308 2.408115 18 1 0 -0.612715 0.021240 2.915574 19 8 0 -3.821054 0.027418 0.471272 20 6 0 -4.438751 -1.121104 1.044574 21 1 0 -5.512308 -1.121128 0.811485 22 1 0 -4.287319 -1.121087 2.131857 23 8 0 -3.821019 -2.269636 0.471332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386055 0.000000 3 C 2.399917 2.728012 0.000000 4 C 1.407059 2.399924 1.386053 0.000000 5 H 1.088259 2.150879 3.378612 2.164675 0.000000 6 H 2.164679 3.378620 2.150881 1.088259 2.488538 7 C 2.863817 2.305200 3.016657 3.186586 3.477208 8 H 2.886813 2.519163 3.704059 3.483817 3.158948 9 C 3.186507 3.016583 2.305324 2.863817 3.942572 10 H 3.483536 3.703834 2.519253 2.886657 4.086867 11 H 3.384898 3.809874 1.089018 2.140701 4.272224 12 H 2.140694 1.089018 3.809874 3.384897 2.468347 13 C 2.920157 2.558313 1.514629 2.516908 4.007410 14 H 3.844251 3.326073 2.147997 3.384092 4.925717 15 H 3.484541 3.276932 2.123434 2.988160 4.523117 16 C 2.516914 1.514625 2.558336 2.920183 3.490226 17 H 3.384080 2.147980 3.326068 3.844249 4.287169 18 H 2.988194 2.123442 3.276978 3.484601 3.844005 19 O 3.957690 2.995636 3.903851 4.346873 4.629729 20 C 4.689337 3.842894 3.842806 4.689299 5.528902 21 H 5.696526 4.854609 4.854564 5.696505 6.472317 22 H 4.898929 3.921835 3.921613 4.898838 5.835416 23 O 4.346873 3.903935 2.995688 3.957666 5.210569 6 7 8 9 10 6 H 0.000000 7 C 3.942705 0.000000 8 H 4.087245 1.076967 0.000000 9 C 3.477204 1.387737 2.215940 0.000000 10 H 3.158780 2.215945 2.702632 1.076967 0.000000 11 H 2.468366 3.753948 4.475505 2.704000 2.612346 12 H 4.272221 2.703832 2.612100 3.753835 4.475223 13 C 3.490223 3.199641 4.058529 2.841800 3.501521 14 H 4.287186 3.327921 4.337485 2.791987 3.525016 15 H 3.843973 4.277819 5.087273 3.889946 4.439533 16 C 4.007436 2.841647 3.501382 3.199684 4.058501 17 H 4.925715 2.791729 3.524709 3.327909 4.337433 18 H 4.523178 3.889784 4.439374 4.277871 5.087252 19 O 5.210623 1.392406 2.082097 2.264170 3.247061 20 C 5.528852 2.263970 3.209145 2.263955 3.209184 21 H 6.472292 3.053077 3.835516 3.053079 3.835616 22 H 5.835285 2.957167 3.948326 2.957127 3.948293 23 O 4.629646 2.264180 3.247013 1.392397 2.082110 11 12 13 14 15 11 H 0.000000 12 H 4.886041 0.000000 13 C 2.215505 3.538657 0.000000 14 H 2.489756 4.212995 1.095636 0.000000 15 H 2.577745 4.219232 1.098853 1.748375 0.000000 16 C 3.538672 2.215503 1.558253 2.209989 2.183059 17 H 4.212978 2.489755 2.209991 2.363953 2.907750 18 H 4.219272 2.577741 2.183067 2.907727 2.283511 19 O 4.597306 3.148352 3.584275 3.397230 4.638255 20 C 4.261892 4.262049 3.412734 2.809656 4.409510 21 H 5.165666 5.165758 4.483227 3.789542 5.453269 22 H 4.361726 4.362101 3.085081 2.341130 3.926908 23 O 3.148354 4.597394 3.044533 2.472393 4.033642 16 17 18 19 20 16 C 0.000000 17 H 1.095636 0.000000 18 H 1.098852 1.748384 0.000000 19 O 3.044289 2.472020 4.033372 0.000000 20 C 3.412782 2.809707 4.409551 1.424544 0.000000 21 H 4.483245 3.789539 5.453275 2.072497 1.098570 22 H 3.085233 2.341417 3.927065 2.072199 1.097778 23 O 3.584498 3.397453 4.638496 2.297054 1.424544 21 22 23 21 H 0.000000 22 H 1.801105 0.000000 23 O 2.072494 2.072183 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 -2.103632 -0.703363 -0.716540 2 6 0 -1.183594 -1.363995 0.082363 3 6 0 -1.183538 1.364017 0.082817 4 6 0 -2.103600 0.703696 -0.716311 5 1 0 -2.648258 -1.243963 -1.488188 6 1 0 -2.648211 1.244576 -1.487774 7 6 0 0.747760 -0.693813 -0.982847 8 1 0 0.493711 -1.351221 -1.797175 9 6 0 0.747775 0.693924 -0.982791 10 1 0 0.493580 1.351411 -1.797010 11 1 0 -1.072354 2.443045 -0.013604 12 1 0 -1.072471 -2.442996 -0.014434 13 6 0 -0.771052 0.778894 1.417579 14 1 0 0.204388 1.181684 1.712021 15 1 0 -1.481526 1.141400 2.173419 16 6 0 -0.771069 -0.779358 1.417320 17 1 0 0.204378 -1.182269 1.711573 18 1 0 -1.481523 -1.142111 2.173059 19 8 0 1.792517 -1.148502 -0.182512 20 6 0 2.394344 0.000007 0.407454 21 1 0 3.473879 -0.000025 0.203836 22 1 0 2.213209 0.000026 1.490185 23 8 0 1.792588 1.148552 -0.182510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097888 1.0247996 0.9593739 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 652.1170362993 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000001 0.005301 0.000010 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546241 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322065 -0.000250074 -0.000001235 2 6 -0.000983639 0.000059875 -0.000511573 3 6 -0.000981332 -0.000056612 -0.000512606 4 6 0.001319292 0.000250392 0.000002751 5 1 0.000001283 -0.000008893 -0.000053698 6 1 0.000000775 0.000008998 -0.000054251 7 6 0.000527484 0.001374519 0.001106713 8 1 -0.000287631 -0.000356758 -0.000551323 9 6 0.000528244 -0.001376154 0.001107966 10 1 -0.000290787 0.000356530 -0.000550507 11 1 0.000294647 -0.000081291 0.000327137 12 1 0.000295984 0.000081861 0.000328843 13 6 0.000468922 0.000035729 0.000446496 14 1 0.000231971 -0.000223918 -0.000409236 15 1 -0.000004708 0.000012448 0.000041514 16 6 0.000469289 -0.000036492 0.000446947 17 1 0.000233035 0.000222711 -0.000407733 18 1 -0.000004401 -0.000013139 0.000041185 19 8 -0.001355327 -0.000043298 -0.000358347 20 6 -0.000130852 -0.000000801 -0.000642865 21 1 -0.000049467 -0.000000269 0.000216078 22 1 -0.000252639 0.000002327 0.000344045 23 8 -0.001352210 0.000042311 -0.000356301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376154 RMS 0.000542126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011564 RMS 0.000249051 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 --- -0.04112 0.00052 0.00057 0.00208 0.00370 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11189 Eigenvalues --- 0.11772 0.12153 0.12716 0.15484 0.16229 Eigenvalues --- 0.16913 0.18890 0.23044 0.23904 0.25520 Eigenvalues --- 0.26041 0.27574 0.28250 0.29814 0.30386 Eigenvalues --- 0.30984 0.32068 0.33291 0.33976 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40719 0.40983 0.43206 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.55809 0.55804 0.18002 -0.18000 -0.14543 D63 R13 D54 D56 D33 1 0.14542 -0.13255 0.11201 -0.11193 0.10537 RFO step: Lambda0=3.005350924D-06 Lambda=-2.24716462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862972 RMS(Int)= 0.00007951 Iteration 2 RMS(Cart)= 0.00007136 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004527 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 0.00046 2.61973 R2 2.65896 -0.00009 0.00000 0.00189 0.00189 2.66084 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35620 0.00065 0.00000 0.02354 0.02357 4.37976 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86223 0.00009 0.00000 0.00074 0.00070 2.86293 R7 2.61926 0.00101 0.00000 0.00047 0.00047 2.61973 R8 4.35643 0.00064 0.00000 0.02327 0.02330 4.37973 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00070 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R13 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R14 2.63127 0.00053 0.00000 0.00101 0.00108 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R20 4.42410 0.00052 0.00000 -0.00105 -0.00106 4.42303 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 4.42464 0.00052 0.00000 -0.00158 -0.00159 4.42304 R24 2.69200 -0.00014 0.00000 0.00080 0.00076 2.69276 R25 2.07600 0.00000 0.00000 -0.00090 -0.00090 2.07510 R26 2.07450 0.00027 0.00000 0.00177 0.00180 2.07630 R27 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69276 A1 2.06749 -0.00011 0.00000 0.00026 0.00026 2.06775 A2 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72260 0.00058 0.00000 0.00436 0.00437 1.72697 A5 2.08145 -0.00005 0.00000 -0.00064 -0.00068 2.08077 A6 2.09998 -0.00011 0.00000 -0.00063 -0.00063 2.09935 A7 1.73299 0.00002 0.00000 0.00628 0.00628 1.73927 A8 1.63771 -0.00025 0.00000 -0.00359 -0.00360 1.63411 A9 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A10 1.72250 0.00058 0.00000 0.00445 0.00446 1.72697 A11 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A12 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A13 1.73305 0.00002 0.00000 0.00625 0.00625 1.73930 A14 1.63775 -0.00025 0.00000 -0.00359 -0.00361 1.63414 A15 2.01860 0.00000 0.00000 -0.00183 -0.00182 2.01679 A16 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A17 2.09081 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A19 1.54509 0.00015 0.00000 -0.00010 -0.00014 1.54495 A20 1.86577 -0.00010 0.00000 -0.00147 -0.00148 1.86430 A21 1.84222 0.00054 0.00000 0.01959 0.01963 1.86185 A22 2.22744 -0.00024 0.00000 -0.00793 -0.00793 2.21950 A23 1.99575 0.00010 0.00000 -0.00080 -0.00087 1.99488 A24 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A25 1.86574 -0.00010 0.00000 -0.00142 -0.00143 1.86431 A26 1.54507 0.00015 0.00000 -0.00001 -0.00005 1.54502 A27 1.84217 0.00054 0.00000 0.01963 0.01967 1.86184 A28 2.22744 -0.00024 0.00000 -0.00796 -0.00796 2.21949 A29 1.90344 -0.00017 0.00000 -0.00083 -0.00094 1.90249 A30 1.99578 0.00010 0.00000 -0.00085 -0.00091 1.99487 A31 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90986 A32 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A33 1.96727 0.00007 0.00000 0.00048 0.00049 1.96776 A34 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A35 1.94731 -0.00006 0.00000 0.00255 0.00255 1.94987 A36 1.90710 0.00000 0.00000 0.00002 0.00001 1.90711 A37 2.15664 0.00021 0.00000 -0.00188 -0.00190 2.15474 A38 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A39 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A40 1.87827 -0.00003 0.00000 0.00158 0.00160 1.87987 A41 1.94732 -0.00006 0.00000 0.00255 0.00255 1.94987 A42 1.90711 0.00000 0.00000 0.00001 0.00000 1.90711 A43 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A44 2.15646 0.00021 0.00000 -0.00169 -0.00172 2.15474 A45 1.86686 -0.00004 0.00000 -0.00118 -0.00141 1.86546 A46 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91578 A47 1.91641 -0.00023 0.00000 0.00261 0.00272 1.91913 A48 1.87554 0.00038 0.00000 -0.00168 -0.00193 1.87362 A49 1.92298 0.00018 0.00000 -0.00304 -0.00310 1.91988 A50 1.91597 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A51 1.91639 -0.00023 0.00000 0.00263 0.00274 1.91913 A52 1.05840 -0.00018 0.00000 0.00297 0.00297 1.06137 A53 1.80806 0.00013 0.00000 0.01467 0.01463 1.82269 A54 1.80782 0.00014 0.00000 0.01485 0.01481 1.82263 A55 1.86685 -0.00004 0.00000 -0.00116 -0.00139 1.86546 D1 -1.14023 0.00022 0.00000 0.00130 0.00131 -1.13892 D2 -2.98749 -0.00015 0.00000 -0.00869 -0.00869 -2.99618 D3 0.59919 0.00025 0.00000 -0.00042 -0.00042 0.59877 D4 1.75913 0.00012 0.00000 -0.00011 -0.00011 1.75902 D5 -0.08814 -0.00025 0.00000 -0.01011 -0.01011 -0.09824 D6 -2.78464 0.00015 0.00000 -0.00183 -0.00184 -2.78648 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90056 -0.00009 0.00000 -0.00131 -0.00131 2.89925 D9 -2.90056 0.00009 0.00000 0.00132 0.00132 -2.89924 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -1.26492 0.00010 0.00000 0.00713 0.00714 -1.25778 D12 0.98797 -0.00011 0.00000 -0.00168 -0.00168 0.98629 D13 3.01300 -0.00010 0.00000 0.00603 0.00601 3.01901 D14 0.85982 0.00022 0.00000 0.00947 0.00950 0.86932 D15 3.11270 0.00001 0.00000 0.00066 0.00068 3.11338 D16 -1.14545 0.00002 0.00000 0.00837 0.00837 -1.13708 D17 2.89817 0.00017 0.00000 0.00782 0.00783 2.90600 D18 -1.13214 -0.00004 0.00000 -0.00099 -0.00098 -1.13312 D19 0.89290 -0.00003 0.00000 0.00671 0.00671 0.89960 D20 -0.56748 -0.00029 0.00000 0.00036 0.00036 -0.56712 D21 -2.74889 -0.00025 0.00000 0.00039 0.00040 -2.74849 D22 1.53652 -0.00027 0.00000 0.00175 0.00175 1.53827 D23 1.21977 0.00022 0.00000 0.00315 0.00316 1.22294 D24 -0.96164 0.00025 0.00000 0.00318 0.00320 -0.95843 D25 -2.95941 0.00023 0.00000 0.00454 0.00455 -2.95486 D26 3.00393 0.00011 0.00000 0.00807 0.00807 3.01200 D27 0.82252 0.00014 0.00000 0.00811 0.00811 0.83063 D28 -1.17526 0.00012 0.00000 0.00947 0.00947 -1.16579 D29 1.14023 -0.00022 0.00000 -0.00129 -0.00129 1.13893 D30 -1.75916 -0.00012 0.00000 0.00015 0.00015 -1.75901 D31 2.98750 0.00015 0.00000 0.00873 0.00872 2.99622 D32 0.08812 0.00025 0.00000 0.01016 0.01016 0.09828 D33 -0.59918 -0.00025 0.00000 0.00038 0.00038 -0.59880 D34 2.78463 -0.00015 0.00000 0.00181 0.00182 2.78645 D35 -0.98823 0.00011 0.00000 0.00189 0.00189 -0.98635 D36 1.26464 -0.00010 0.00000 -0.00691 -0.00692 1.25773 D37 -3.01326 0.00010 0.00000 -0.00582 -0.00580 -3.01906 D38 -3.11297 -0.00001 0.00000 -0.00045 -0.00047 -3.11344 D39 -0.86010 -0.00022 0.00000 -0.00925 -0.00928 -0.86937 D40 1.14519 -0.00002 0.00000 -0.00816 -0.00816 1.13703 D41 1.13185 0.00004 0.00000 0.00121 0.00120 1.13305 D42 -2.89846 -0.00017 0.00000 -0.00759 -0.00760 -2.90606 D43 -0.89317 0.00003 0.00000 -0.00650 -0.00649 -0.89966 D44 2.74894 0.00025 0.00000 -0.00036 -0.00037 2.74857 D45 -1.53649 0.00027 0.00000 -0.00170 -0.00170 -1.53819 D46 0.56750 0.00029 0.00000 -0.00030 -0.00030 0.56720 D47 0.96178 -0.00025 0.00000 -0.00326 -0.00328 0.95850 D48 2.95954 -0.00023 0.00000 -0.00460 -0.00461 2.95493 D49 -1.21966 -0.00022 0.00000 -0.00320 -0.00321 -1.22287 D50 -0.82246 -0.00014 0.00000 -0.00815 -0.00816 -0.83062 D51 1.17530 -0.00012 0.00000 -0.00949 -0.00949 1.16581 D52 -3.00390 -0.00011 0.00000 -0.00809 -0.00809 -3.01199 D53 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D54 -1.77222 -0.00001 0.00000 0.00483 0.00484 -1.76738 D55 1.98393 0.00049 0.00000 0.02159 0.02161 2.00554 D56 1.77257 0.00001 0.00000 -0.00520 -0.00521 1.76735 D57 0.00020 0.00000 0.00000 -0.00026 -0.00026 -0.00006 D58 -2.52683 0.00050 0.00000 0.01651 0.01651 -2.51032 D59 -1.98371 -0.00049 0.00000 -0.02176 -0.02178 -2.00549 D60 2.52710 -0.00050 0.00000 -0.01682 -0.01682 2.51029 D61 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D62 -1.92401 0.00006 0.00000 0.01665 0.01660 -1.90742 D63 2.69158 -0.00041 0.00000 0.00759 0.00755 2.69912 D64 0.07516 0.00013 0.00000 0.02451 0.02452 0.09968 D65 1.92384 -0.00006 0.00000 -0.01650 -0.01644 1.90739 D66 -0.07528 -0.00013 0.00000 -0.02442 -0.02443 -0.09971 D67 -2.69179 0.00041 0.00000 -0.00733 -0.00729 -2.69909 D68 -1.77450 -0.00015 0.00000 -0.00499 -0.00495 -1.77945 D69 2.48887 -0.00013 0.00000 -0.00461 -0.00459 2.48428 D70 0.41840 -0.00011 0.00000 -0.00617 -0.00614 0.41226 D71 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D72 2.16354 0.00000 0.00000 -0.00416 -0.00419 2.15935 D73 -2.08741 0.00000 0.00000 -0.00235 -0.00237 -2.08977 D74 -2.16362 0.00000 0.00000 0.00414 0.00417 -2.15945 D75 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D76 2.03218 0.00000 0.00000 0.00182 0.00183 2.03401 D77 2.08736 0.00000 0.00000 0.00230 0.00231 2.08967 D78 -2.03227 0.00000 0.00000 -0.00184 -0.00185 -2.03412 D79 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D80 -0.45299 0.00014 0.00000 0.00678 0.00676 -0.44623 D81 1.25943 0.00019 0.00000 0.01666 0.01667 1.27610 D82 1.77466 0.00015 0.00000 0.00490 0.00486 1.77952 D83 -0.41820 0.00011 0.00000 0.00605 0.00602 -0.41218 D84 -2.48869 0.00013 0.00000 0.00451 0.00449 -2.48420 D85 0.45289 -0.00014 0.00000 -0.00672 -0.00669 0.44620 D86 -1.25994 -0.00019 0.00000 -0.01628 -0.01630 -1.27624 D87 -2.20328 -0.00038 0.00000 -0.03779 -0.03773 -2.24101 D88 1.96334 -0.00043 0.00000 -0.03554 -0.03550 1.92783 D89 -0.12034 -0.00025 0.00000 -0.03918 -0.03920 -0.15954 D90 -1.57522 -0.00002 0.00000 -0.00438 -0.00438 -1.57960 D91 -0.48297 -0.00017 0.00000 0.00305 0.00319 -0.47978 D92 2.59561 0.00007 0.00000 -0.00383 -0.00390 2.59170 D93 -2.59533 -0.00007 0.00000 0.00360 0.00367 -2.59166 D94 0.48326 0.00017 0.00000 -0.00330 -0.00344 0.47982 D95 1.57551 0.00002 0.00000 0.00413 0.00413 1.57964 D96 0.12039 0.00025 0.00000 0.03915 0.03917 0.15955 D97 2.20332 0.00038 0.00000 0.03775 0.03770 2.24102 D98 -1.96330 0.00043 0.00000 0.03552 0.03548 -1.92782 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043672 0.001800 NO RMS Displacement 0.008616 0.001200 NO Predicted change in Energy=-1.127818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095728 -0.417011 0.046586 2 6 0 -0.846740 0.244004 0.819013 3 6 0 -0.846676 -2.485870 0.819459 4 6 0 0.095765 -1.825069 0.046815 5 1 0 0.661310 0.123039 -0.710308 6 1 0 0.661379 -2.365338 -0.709897 7 6 0 -2.763264 -0.426756 -0.298401 8 1 0 -2.484015 0.223977 -1.110237 9 6 0 -2.763203 -1.815582 -0.298195 10 1 0 -2.483939 -2.466516 -1.109867 11 1 0 -0.948602 -3.566054 0.725175 12 1 0 -0.948745 1.324147 0.724346 13 6 0 -1.297027 -1.899936 2.141992 14 1 0 -2.280423 -2.305338 2.404133 15 1 0 -0.610106 -2.262425 2.919400 16 6 0 -1.297099 -0.341509 2.141724 17 1 0 -2.280544 0.063895 2.403678 18 1 0 -0.610255 0.021312 2.919046 19 8 0 -3.844165 0.026941 0.454062 20 6 0 -4.450300 -1.121039 1.041618 21 1 0 -5.527897 -1.121105 0.830442 22 1 0 -4.280065 -1.120882 2.127081 23 8 0 -3.844084 -2.269137 0.454386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386300 0.000000 3 C 2.401174 2.729874 0.000000 4 C 1.408058 2.401180 1.386301 0.000000 5 H 1.088313 2.151202 3.379440 2.165225 0.000000 6 H 2.165227 3.379446 2.151206 1.088313 2.488377 7 C 2.879747 2.317671 3.027023 3.201328 3.492800 8 H 2.898996 2.530430 3.707813 3.491794 3.172256 9 C 3.201306 3.027026 2.317652 2.879726 3.956688 10 H 3.491781 3.707819 2.530475 2.899007 4.093658 11 H 3.386381 3.812574 1.089071 2.140538 4.273386 12 H 2.140540 1.089071 3.812570 3.386385 2.468435 13 C 2.920541 2.559201 1.515001 2.516990 4.007882 14 H 3.843163 3.326740 2.144625 3.381401 4.924485 15 H 3.486662 3.278690 2.125004 2.990196 4.525672 16 C 2.516997 1.514997 2.559209 2.920559 3.490739 17 H 3.381394 2.144621 3.326715 3.843154 4.284264 18 H 2.990245 2.125007 3.278738 3.486731 3.847003 19 O 3.985710 3.027352 3.928444 4.372509 4.654492 20 C 4.706603 3.859863 3.859822 4.706591 5.544865 21 H 5.721480 4.876155 4.876119 5.721469 6.498315 22 H 4.896065 3.919398 3.919340 4.896046 5.832264 23 O 4.372504 3.928474 3.027326 3.985689 5.232360 6 7 8 9 10 6 H 0.000000 7 C 3.956717 0.000000 8 H 4.093694 1.077270 0.000000 9 C 3.492777 1.388827 2.212953 0.000000 10 H 3.172260 2.212945 2.690493 1.077272 0.000000 11 H 2.468438 3.767745 4.482250 2.721069 2.633178 12 H 4.273389 2.721057 2.633083 3.767725 4.482219 13 C 3.490734 3.205562 4.061642 2.848035 3.507758 14 H 4.284272 3.326544 4.334707 2.788461 3.523578 15 H 3.846955 4.284858 5.092318 3.897231 4.448359 16 C 4.007900 2.848002 3.507677 3.205551 4.061661 17 H 4.924473 2.788366 3.523440 3.326487 4.334669 18 H 4.525746 3.897201 4.448277 4.284858 5.092359 19 O 5.232372 1.392978 2.082273 2.264787 3.242440 20 C 5.544848 2.263574 3.210268 2.263578 3.210261 21 H 6.498299 3.065877 3.852363 3.065885 3.852351 22 H 5.832236 2.943715 3.938866 2.943712 3.938862 23 O 4.654460 2.264780 3.242445 1.392980 2.082268 11 12 13 14 15 11 H 0.000000 12 H 4.890201 0.000000 13 C 2.214660 3.539170 0.000000 14 H 2.486374 4.215235 1.095508 0.000000 15 H 2.574616 4.218582 1.098919 1.748514 0.000000 16 C 3.539174 2.214661 1.558426 2.211879 2.183267 17 H 4.215207 2.486379 2.211881 2.369233 2.910000 18 H 4.218618 2.574619 2.183268 2.909965 2.283737 19 O 4.622489 3.184219 3.612460 3.418712 4.666714 20 C 4.282537 4.282579 3.429378 2.822655 4.424468 21 H 5.192187 5.192220 4.497444 3.798026 5.463610 22 H 4.363812 4.363889 3.083126 2.340569 3.924218 23 O 3.184201 4.622505 3.077632 2.499572 4.066319 16 17 18 19 20 16 C 0.000000 17 H 1.095508 0.000000 18 H 1.098919 1.748509 0.000000 19 O 3.077580 2.499455 4.066245 0.000000 20 C 3.429370 2.822608 4.424437 1.424949 0.000000 21 H 4.497431 3.797973 5.463569 2.072349 1.098094 22 H 3.083135 2.340574 3.924197 2.075210 1.098731 23 O 3.612477 3.418689 4.666728 2.296078 1.424945 21 22 23 21 H 0.000000 22 H 1.799544 0.000000 23 O 2.072347 2.075205 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 -2.110602 -0.703986 -0.723643 2 6 0 -1.194065 -1.364938 0.079434 3 6 0 -1.194031 1.364936 0.079534 4 6 0 -2.110588 0.704071 -0.723592 5 1 0 -2.651018 -1.244111 -1.498653 6 1 0 -2.650996 1.244266 -1.498559 7 6 0 0.758187 -0.694391 -0.974453 8 1 0 0.505752 -1.345217 -1.794949 9 6 0 0.758176 0.694435 -0.974424 10 1 0 0.505774 1.345276 -1.794920 11 1 0 -1.089016 2.445104 -0.011483 12 1 0 -1.089048 -2.445097 -0.011693 13 6 0 -0.787427 0.779153 1.416232 14 1 0 0.186836 1.184552 1.710510 15 1 0 -1.499520 1.141767 2.170591 16 6 0 -0.787410 -0.779274 1.416163 17 1 0 0.186875 -1.184681 1.710357 18 1 0 -1.499453 -1.141971 2.170529 19 8 0 1.813746 -1.148033 -0.186804 20 6 0 2.400285 -0.000001 0.420216 21 1 0 3.484243 -0.000001 0.244581 22 1 0 2.194457 -0.000014 1.499496 23 8 0 1.813750 1.148045 -0.186772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093559 1.0139421 0.9497319 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 650.6367983344 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000045 0.002123 -0.000004 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665554 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000041591 0.000064980 0.000007425 2 6 0.000355440 -0.000046675 -0.000027149 3 6 0.000357334 0.000046362 -0.000026221 4 6 -0.000042273 -0.000063612 0.000008451 5 1 0.000015413 0.000007147 0.000024322 6 1 0.000015254 -0.000007116 0.000024071 7 6 -0.000283154 -0.000243588 0.000050426 8 1 0.000051049 0.000006082 0.000045551 9 6 -0.000286068 0.000244327 0.000050726 10 1 0.000053185 -0.000006264 0.000046986 11 1 -0.000035243 0.000006183 0.000010453 12 1 -0.000033627 -0.000005942 0.000011453 13 6 -0.000000943 0.000014863 0.000016268 14 1 -0.000010767 0.000089833 0.000077424 15 1 0.000023806 0.000002657 -0.000048659 16 6 0.000000353 -0.000014928 0.000018443 17 1 -0.000010802 -0.000089839 0.000077149 18 1 0.000024310 -0.000003063 -0.000048674 19 8 -0.000163965 -0.000158286 0.000215555 20 6 -0.000092602 0.000000020 -0.000605885 21 1 0.000071684 -0.000000002 -0.000029257 22 1 0.000198350 0.000000509 -0.000115143 23 8 -0.000165142 0.000156354 0.000216285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605885 RMS 0.000133976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324706 RMS 0.000062328 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 0.00119 0.00208 0.00370 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15477 0.16221 Eigenvalues --- 0.16905 0.18876 0.22984 0.23901 0.25514 Eigenvalues --- 0.26023 0.27568 0.28223 0.29810 0.30386 Eigenvalues --- 0.30983 0.32064 0.33284 0.33970 0.35161 Eigenvalues --- 0.35181 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40975 0.43207 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56336 0.56319 -0.17312 0.17305 0.14712 D67 R13 D56 D54 D3 1 -0.14705 -0.13291 -0.11385 0.11380 -0.10522 RFO step: Lambda0=2.416430892D-06 Lambda=-8.02731461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186958 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R2 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37976 0.00024 0.00000 -0.00259 -0.00259 4.37718 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86293 -0.00003 0.00000 0.00029 0.00028 2.86321 R7 2.61973 -0.00006 0.00000 0.00041 0.00042 2.62014 R8 4.37973 0.00024 0.00000 -0.00224 -0.00224 4.37749 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R13 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R14 2.63235 -0.00001 0.00000 -0.00015 -0.00015 2.63220 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63217 R17 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R18 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42303 0.00003 0.00000 0.01179 0.01179 4.43482 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 4.42304 0.00003 0.00000 0.01173 0.01173 4.43477 R24 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R27 2.69276 -0.00032 0.00000 -0.00112 -0.00112 2.69164 A1 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A4 1.72697 0.00007 0.00000 0.00048 0.00048 1.72745 A5 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A6 2.09935 0.00002 0.00000 -0.00034 -0.00034 2.09900 A7 1.73927 -0.00002 0.00000 0.00047 0.00047 1.73974 A8 1.63411 -0.00006 0.00000 0.00090 0.00090 1.63501 A9 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A10 1.72697 0.00007 0.00000 0.00042 0.00042 1.72739 A11 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A12 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09903 A13 1.73930 -0.00002 0.00000 0.00046 0.00045 1.73976 A14 1.63414 -0.00006 0.00000 0.00080 0.00080 1.63494 A15 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A16 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A19 1.54495 -0.00007 0.00000 -0.00023 -0.00023 1.54472 A20 1.86430 -0.00002 0.00000 -0.00001 -0.00001 1.86429 A21 1.86185 0.00011 0.00000 0.00298 0.00298 1.86483 A22 2.21950 0.00003 0.00000 -0.00105 -0.00105 2.21845 A23 1.99488 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A24 1.90250 -0.00002 0.00000 -0.00028 -0.00028 1.90222 A25 1.86431 -0.00002 0.00000 -0.00009 -0.00009 1.86422 A26 1.54502 -0.00007 0.00000 -0.00038 -0.00038 1.54464 A27 1.86184 0.00011 0.00000 0.00298 0.00298 1.86481 A28 2.21949 0.00003 0.00000 -0.00099 -0.00099 2.21850 A29 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A30 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99474 A31 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A33 1.96776 0.00000 0.00000 -0.00018 -0.00017 1.96758 A34 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A35 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A36 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A37 2.15474 0.00002 0.00000 0.00107 0.00107 2.15580 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A41 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94904 A42 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90738 A43 1.84394 0.00003 0.00000 0.00038 0.00038 1.84433 A44 2.15474 0.00002 0.00000 0.00107 0.00106 2.15580 A45 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86545 A46 1.91578 -0.00001 0.00000 0.00039 0.00039 1.91617 A47 1.91913 -0.00013 0.00000 -0.00114 -0.00114 1.91799 A48 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A49 1.91988 0.00011 0.00000 0.00081 0.00081 1.92069 A50 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91616 A51 1.91913 -0.00013 0.00000 -0.00114 -0.00114 1.91799 A52 1.06137 -0.00005 0.00000 -0.00406 -0.00405 1.05732 A53 1.82269 0.00011 0.00000 0.00103 0.00102 1.82371 A54 1.82263 0.00011 0.00000 0.00110 0.00110 1.82373 A55 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 D1 -1.13892 0.00002 0.00000 0.00013 0.00013 -1.13879 D2 -2.99618 0.00000 0.00000 -0.00071 -0.00071 -2.99690 D3 0.59877 -0.00001 0.00000 0.00141 0.00141 0.60018 D4 1.75902 0.00003 0.00000 0.00088 0.00088 1.75989 D5 -0.09824 0.00001 0.00000 0.00003 0.00003 -0.09822 D6 -2.78648 0.00000 0.00000 0.00215 0.00215 -2.78432 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 2.89925 0.00001 0.00000 0.00070 0.00070 2.89995 D9 -2.89924 -0.00001 0.00000 -0.00075 -0.00075 -2.89999 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25778 0.00000 0.00000 0.00130 0.00130 -1.25648 D12 0.98629 0.00000 0.00000 0.00009 0.00009 0.98638 D13 3.01901 0.00002 0.00000 0.00122 0.00122 3.02023 D14 0.86932 0.00001 0.00000 0.00152 0.00152 0.87084 D15 3.11338 0.00001 0.00000 0.00031 0.00031 3.11369 D16 -1.13708 0.00003 0.00000 0.00144 0.00144 -1.13564 D17 2.90600 -0.00002 0.00000 0.00137 0.00137 2.90737 D18 -1.13312 -0.00002 0.00000 0.00016 0.00016 -1.13296 D19 0.89960 0.00000 0.00000 0.00129 0.00129 0.90089 D20 -0.56712 0.00000 0.00000 -0.00139 -0.00139 -0.56851 D21 -2.74849 0.00001 0.00000 -0.00066 -0.00066 -2.74914 D22 1.53827 -0.00002 0.00000 -0.00130 -0.00130 1.53697 D23 1.22294 0.00005 0.00000 -0.00035 -0.00034 1.22259 D24 -0.95843 0.00006 0.00000 0.00039 0.00039 -0.95804 D25 -2.95486 0.00003 0.00000 -0.00026 -0.00025 -2.95511 D26 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D27 0.83063 0.00001 0.00000 0.00130 0.00131 0.83194 D28 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D29 1.13893 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D30 -1.75901 -0.00003 0.00000 -0.00095 -0.00094 -1.75995 D31 2.99622 0.00000 0.00000 0.00063 0.00063 2.99685 D32 0.09828 -0.00001 0.00000 -0.00015 -0.00015 0.09813 D33 -0.59880 0.00001 0.00000 -0.00129 -0.00129 -0.60009 D34 2.78645 0.00000 0.00000 -0.00208 -0.00208 2.78437 D35 -0.98635 0.00000 0.00000 -0.00002 -0.00002 -0.98636 D36 1.25773 0.00000 0.00000 -0.00123 -0.00123 1.25650 D37 -3.01906 -0.00002 0.00000 -0.00115 -0.00115 -3.02021 D38 -3.11344 -0.00001 0.00000 -0.00023 -0.00023 -3.11367 D39 -0.86937 -0.00001 0.00000 -0.00144 -0.00144 -0.87081 D40 1.13703 -0.00003 0.00000 -0.00136 -0.00136 1.13567 D41 1.13305 0.00002 0.00000 -0.00007 -0.00007 1.13298 D42 -2.90606 0.00002 0.00000 -0.00128 -0.00128 -2.90734 D43 -0.89966 0.00000 0.00000 -0.00120 -0.00120 -0.90087 D44 2.74857 -0.00001 0.00000 0.00046 0.00046 2.74903 D45 -1.53819 0.00002 0.00000 0.00110 0.00110 -1.53709 D46 0.56720 0.00000 0.00000 0.00120 0.00120 0.56839 D47 0.95850 -0.00006 0.00000 -0.00046 -0.00047 0.95803 D48 2.95493 -0.00003 0.00000 0.00017 0.00017 2.95510 D49 -1.22287 -0.00005 0.00000 0.00027 0.00027 -1.22260 D50 -0.83062 -0.00001 0.00000 -0.00131 -0.00131 -0.83194 D51 1.16581 0.00002 0.00000 -0.00067 -0.00067 1.16513 D52 -3.01199 0.00001 0.00000 -0.00058 -0.00057 -3.01257 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -1.76738 0.00010 0.00000 0.00100 0.00100 -1.76638 D55 2.00554 0.00011 0.00000 0.00327 0.00327 2.00881 D56 1.76735 -0.00010 0.00000 -0.00084 -0.00084 1.76651 D57 -0.00006 0.00000 0.00000 0.00020 0.00020 0.00014 D58 -2.51032 0.00001 0.00000 0.00247 0.00247 -2.50785 D59 -2.00549 -0.00011 0.00000 -0.00337 -0.00337 -2.00886 D60 2.51029 -0.00001 0.00000 -0.00233 -0.00233 2.50795 D61 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D62 -1.90742 -0.00008 0.00000 -0.00189 -0.00189 -1.90931 D63 2.69912 -0.00005 0.00000 -0.00301 -0.00301 2.69611 D64 0.09968 -0.00005 0.00000 -0.00049 -0.00049 0.09920 D65 1.90739 0.00008 0.00000 0.00191 0.00191 1.90930 D66 -0.09971 0.00005 0.00000 0.00058 0.00058 -0.09913 D67 -2.69909 0.00005 0.00000 0.00288 0.00288 -2.69621 D68 -1.77945 0.00005 0.00000 0.00533 0.00533 -1.77412 D69 2.48428 0.00005 0.00000 0.00507 0.00507 2.48935 D70 0.41226 0.00004 0.00000 0.00496 0.00496 0.41722 D71 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00006 D72 2.15935 -0.00001 0.00000 0.00016 0.00016 2.15951 D73 -2.08977 0.00001 0.00000 0.00030 0.00030 -2.08947 D74 -2.15945 0.00001 0.00000 0.00007 0.00007 -2.15938 D75 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D76 2.03401 0.00003 0.00000 0.00026 0.00026 2.03427 D77 2.08967 -0.00001 0.00000 -0.00007 -0.00007 2.08960 D78 -2.03412 -0.00003 0.00000 -0.00002 -0.00002 -2.03413 D79 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D80 -0.44623 -0.00004 0.00000 -0.00508 -0.00508 -0.45131 D81 1.27610 0.00002 0.00000 -0.00505 -0.00506 1.27105 D82 1.77952 -0.00005 0.00000 -0.00551 -0.00551 1.77401 D83 -0.41218 -0.00004 0.00000 -0.00515 -0.00515 -0.41733 D84 -2.48420 -0.00004 0.00000 -0.00527 -0.00527 -2.48947 D85 0.44620 0.00004 0.00000 0.00517 0.00516 0.45136 D86 -1.27624 -0.00002 0.00000 0.00526 0.00527 -1.27097 D87 -2.24101 -0.00002 0.00000 -0.00032 -0.00032 -2.24134 D88 1.92783 -0.00007 0.00000 -0.00085 -0.00085 1.92698 D89 -0.15954 0.00006 0.00000 0.00075 0.00075 -0.15879 D90 -1.57960 -0.00002 0.00000 0.00219 0.00219 -1.57741 D91 -0.47978 -0.00003 0.00000 -0.00171 -0.00171 -0.48149 D92 2.59170 0.00001 0.00000 0.00192 0.00192 2.59362 D93 -2.59166 -0.00001 0.00000 -0.00198 -0.00198 -2.59364 D94 0.47982 0.00003 0.00000 0.00167 0.00166 0.48148 D95 1.57964 0.00002 0.00000 -0.00224 -0.00223 1.57741 D96 0.15955 -0.00006 0.00000 -0.00079 -0.00079 0.15876 D97 2.24102 0.00002 0.00000 0.00029 0.00029 2.24132 D98 -1.92782 0.00007 0.00000 0.00081 0.00081 -1.92701 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009966 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.805356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095461 -0.417126 0.045813 2 6 0 -0.846961 0.243692 0.818876 3 6 0 -0.846772 -2.485589 0.819367 4 6 0 0.095533 -1.824917 0.046054 5 1 0 0.661132 0.123206 -0.710795 6 1 0 0.661261 -2.365447 -0.710372 7 6 0 -2.763344 -0.426571 -0.296236 8 1 0 -2.483886 0.223255 -1.108746 9 6 0 -2.763340 -1.815761 -0.296034 10 1 0 -2.483776 -2.465861 -1.108284 11 1 0 -0.948445 -3.565855 0.725680 12 1 0 -0.948725 1.323920 0.724852 13 6 0 -1.294928 -1.899846 2.142890 14 1 0 -2.278204 -2.304407 2.406847 15 1 0 -0.606633 -2.262612 2.918898 16 6 0 -1.294990 -0.341650 2.142627 17 1 0 -2.278280 0.062919 2.406513 18 1 0 -0.606668 0.021434 2.918461 19 8 0 -3.846128 0.026774 0.453581 20 6 0 -4.453633 -1.120996 1.038667 21 1 0 -5.530682 -1.121062 0.825168 22 1 0 -4.284889 -1.120824 2.124281 23 8 0 -3.846069 -2.268926 0.453943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386530 0.000000 3 C 2.400985 2.729282 0.000000 4 C 1.407791 2.400978 1.386521 0.000000 5 H 1.088301 2.151454 3.379495 2.165157 0.000000 6 H 2.165156 3.379489 2.151441 1.088302 2.488653 7 C 2.879211 2.316302 3.026116 3.200893 3.493015 8 H 2.897607 2.528966 3.706158 3.490269 3.171674 9 C 3.200904 3.026034 2.316468 2.879282 3.957099 10 H 3.490232 3.706048 2.529034 2.897610 4.092886 11 H 3.386214 3.812038 1.089077 2.140711 4.273566 12 H 2.140715 1.089077 3.812046 3.386210 2.468692 13 C 2.920508 2.558993 1.515141 2.517085 4.007796 14 H 3.843253 3.326096 2.145208 3.381994 4.924702 15 H 3.486168 3.278629 2.124950 2.989623 4.524823 16 C 2.517077 1.515148 2.558982 2.920489 3.490634 17 H 3.382010 2.145214 3.326130 3.843264 4.285019 18 H 2.989552 2.124946 3.278568 3.486089 3.845669 19 O 3.987411 3.029109 3.929620 4.373961 4.656229 20 C 4.709081 3.862482 3.862598 4.709108 5.547024 21 H 5.723321 4.878508 4.878625 5.723349 6.499688 22 H 4.899253 3.922415 3.922504 4.899273 5.835100 23 O 4.373944 3.929513 3.029235 3.987448 5.233906 6 7 8 9 10 6 H 0.000000 7 C 3.957104 0.000000 8 H 4.092925 1.077285 0.000000 9 C 3.493097 1.389190 2.212732 0.000000 10 H 3.171700 2.212755 2.689116 1.077282 0.000000 11 H 2.468679 3.767396 4.481077 2.720400 2.632614 12 H 4.273565 2.720236 2.632540 3.767311 4.480984 13 C 3.490640 3.205639 4.061320 2.848097 3.507687 14 H 4.285001 3.326903 4.334833 2.789211 3.524837 15 H 3.845742 4.284803 5.091712 3.897031 4.447828 16 C 4.007777 2.848040 3.507709 3.205640 4.061270 17 H 4.924717 2.789218 3.524915 3.326933 4.334830 18 H 4.524740 3.896952 4.447817 4.284798 5.091645 19 O 5.233935 1.392900 2.082108 2.264793 3.241706 20 C 5.547066 2.263022 3.209096 2.263010 3.209112 21 H 6.499734 3.065619 3.850997 3.065596 3.851020 22 H 5.835131 2.942106 3.937337 2.942104 3.937336 23 O 4.656283 2.264803 3.241683 1.392884 2.082110 11 12 13 14 15 11 H 0.000000 12 H 4.889775 0.000000 13 C 2.214525 3.538835 0.000000 14 H 2.487133 4.214425 1.095525 0.000000 15 H 2.574001 4.218303 1.098880 1.748740 0.000000 16 C 3.538831 2.214522 1.558196 2.211094 2.183238 17 H 4.214458 2.487131 2.211091 2.367326 2.909474 18 H 4.218262 2.573984 2.183237 2.909522 2.284046 19 O 4.623591 3.186082 3.615834 3.421701 4.670483 20 C 4.285049 4.284912 3.435599 2.829288 4.431475 21 H 5.194594 5.194452 4.503833 3.805342 5.471115 22 H 4.366477 4.366367 3.089837 2.346806 3.932514 23 O 3.186235 4.623476 3.081734 2.504654 4.070625 16 17 18 19 20 16 C 0.000000 17 H 1.095524 0.000000 18 H 1.098879 1.748742 0.000000 19 O 3.081708 2.504675 4.070597 0.000000 20 C 3.435570 2.829279 4.431469 1.424347 0.000000 21 H 4.503806 3.805335 5.471114 2.072034 1.098005 22 H 3.089813 2.346781 3.932529 2.073820 1.098651 23 O 3.615805 3.421694 4.670472 2.295700 1.424352 21 22 23 21 H 0.000000 22 H 1.799915 0.000000 23 O 2.072033 2.073820 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 -2.110178 -0.703983 -0.725705 2 6 0 -1.194209 -1.364639 0.078660 3 6 0 -1.194357 1.364643 0.078525 4 6 0 -2.110228 0.703808 -0.725786 5 1 0 -2.650184 -1.244480 -1.500724 6 1 0 -2.650275 1.244173 -1.500870 7 6 0 0.758486 -0.694655 -0.971750 8 1 0 0.506402 -1.344662 -1.793022 9 6 0 0.758504 0.694535 -0.971863 10 1 0 0.506334 1.344454 -1.793175 11 1 0 -1.089578 2.444886 -0.011948 12 1 0 -1.089373 -2.444889 -0.011655 13 6 0 -0.790823 0.779195 1.416457 14 1 0 0.183062 1.183803 1.713128 15 1 0 -1.504732 1.142147 2.168878 16 6 0 -0.790786 -0.779001 1.416550 17 1 0 0.183100 -1.183524 1.713334 18 1 0 -1.504731 -1.141899 2.168960 19 8 0 1.815521 -1.147844 -0.185961 20 6 0 2.403100 0.000051 0.418896 21 1 0 3.486699 0.000054 0.241615 22 1 0 2.198065 0.000128 1.498245 23 8 0 1.815498 1.147856 -0.186122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100622 1.0129606 0.9488569 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 650.5606541031 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000344 -0.000009 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668680 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000035432 0.000053853 0.000004899 2 6 0.000107098 -0.000010999 0.000024382 3 6 0.000102993 0.000009349 0.000022930 4 6 -0.000032003 -0.000053018 0.000004409 5 1 0.000004931 0.000004539 0.000008105 6 1 0.000005084 -0.000004376 0.000008272 7 6 -0.000058093 -0.000132675 -0.000036047 8 1 0.000023766 0.000017799 0.000032360 9 6 -0.000052415 0.000132151 -0.000033252 10 1 0.000023014 -0.000017765 0.000031363 11 1 -0.000028011 0.000005785 -0.000013769 12 1 -0.000028801 -0.000005871 -0.000014311 13 6 -0.000006430 -0.000001838 -0.000035337 14 1 0.000004073 0.000010657 0.000046790 15 1 0.000012051 -0.000000288 -0.000006554 16 6 -0.000006427 0.000002482 -0.000035852 17 1 0.000003877 -0.000010502 0.000047016 18 1 0.000012098 0.000000343 -0.000006345 19 8 0.000013293 0.000070212 -0.000020510 20 6 -0.000095776 0.000000017 -0.000003957 21 1 0.000003228 0.000000319 -0.000014687 22 1 0.000016147 -0.000000218 0.000010690 23 8 0.000011736 -0.000069957 -0.000020594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132675 RMS 0.000039841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050771 RMS 0.000013011 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 --- -0.04018 0.00053 0.00103 0.00208 0.00370 Eigenvalues --- 0.00462 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06162 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15477 0.16192 Eigenvalues --- 0.16905 0.18894 0.23027 0.23901 0.25515 Eigenvalues --- 0.26020 0.27565 0.28223 0.29802 0.30386 Eigenvalues --- 0.30982 0.32062 0.33288 0.33981 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40717 0.40982 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56718 0.56601 0.16955 -0.16922 -0.14608 D63 R13 D54 D56 D33 1 0.14573 -0.13203 0.11806 -0.11757 0.10483 RFO step: Lambda0=2.335301092D-07 Lambda=-1.01370719D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119200 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62030 R2 2.66034 0.00003 0.00000 -0.00007 -0.00007 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37718 0.00004 0.00000 -0.00094 -0.00094 4.37623 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R6 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86312 R7 2.62014 -0.00004 0.00000 0.00023 0.00023 2.62037 R8 4.37749 0.00004 0.00000 -0.00246 -0.00246 4.37503 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86318 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R12 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63220 0.00002 0.00000 -0.00003 -0.00003 2.63217 R15 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R16 2.63217 0.00002 0.00000 0.00013 0.00013 2.63230 R17 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43482 0.00002 0.00000 0.00885 0.00885 4.44367 R21 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R22 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R23 4.43477 0.00002 0.00000 0.00883 0.00883 4.44360 R24 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R27 2.69164 0.00003 0.00000 0.00031 0.00031 2.69195 A1 2.06751 0.00000 0.00000 -0.00006 -0.00006 2.06745 A2 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A3 2.09045 0.00001 0.00000 0.00008 0.00008 2.09053 A4 1.72745 0.00000 0.00000 -0.00021 -0.00021 1.72724 A5 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A6 2.09900 0.00000 0.00000 -0.00026 -0.00026 2.09874 A7 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A8 1.63501 0.00000 0.00000 0.00076 0.00076 1.63577 A9 2.01638 0.00000 0.00000 0.00007 0.00007 2.01645 A10 1.72739 0.00000 0.00000 0.00010 0.00010 1.72749 A11 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A12 2.09903 0.00000 0.00000 -0.00042 -0.00042 2.09861 A13 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A14 1.63494 0.00000 0.00000 0.00109 0.00109 1.63603 A15 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01639 A16 2.06753 0.00000 0.00000 -0.00017 -0.00017 2.06736 A17 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A18 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A19 1.54472 -0.00002 0.00000 -0.00075 -0.00075 1.54397 A20 1.86429 0.00000 0.00000 -0.00011 -0.00011 1.86418 A21 1.86483 0.00000 0.00000 0.00069 0.00069 1.86552 A22 2.21845 0.00001 0.00000 0.00010 0.00010 2.21855 A23 1.99472 -0.00002 0.00000 -0.00013 -0.00013 1.99459 A24 1.90222 0.00002 0.00000 0.00017 0.00017 1.90240 A25 1.86422 0.00000 0.00000 0.00023 0.00023 1.86445 A26 1.54464 -0.00002 0.00000 -0.00027 -0.00027 1.54437 A27 1.86481 0.00000 0.00000 0.00078 0.00078 1.86559 A28 2.21850 0.00001 0.00000 -0.00015 -0.00015 2.21834 A29 1.90225 0.00002 0.00000 0.00001 0.00001 1.90226 A30 1.99474 -0.00002 0.00000 -0.00028 -0.00028 1.99446 A31 1.91048 0.00001 0.00000 0.00063 0.00064 1.91111 A32 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87938 A33 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96753 A34 1.84432 0.00000 0.00000 -0.00006 -0.00005 1.84426 A35 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A36 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A37 2.15580 0.00001 0.00000 0.00001 0.00000 2.15581 A38 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87965 -0.00001 0.00000 -0.00022 -0.00022 1.87943 A41 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A42 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A43 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84423 A44 2.15580 0.00001 0.00000 0.00009 0.00009 2.15589 A45 1.86545 -0.00002 0.00000 0.00000 0.00000 1.86545 A46 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A47 1.91799 -0.00001 0.00000 -0.00012 -0.00012 1.91788 A48 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A49 1.92069 0.00002 0.00000 0.00021 0.00022 1.92090 A50 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A51 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A52 1.05732 -0.00001 0.00000 -0.00249 -0.00248 1.05483 A53 1.82371 0.00001 0.00000 -0.00016 -0.00016 1.82355 A54 1.82373 0.00001 0.00000 -0.00023 -0.00023 1.82349 A55 1.86545 -0.00002 0.00000 0.00002 0.00002 1.86547 D1 -1.13879 0.00000 0.00000 0.00002 0.00002 -1.13877 D2 -2.99690 0.00001 0.00000 0.00069 0.00069 -2.99621 D3 0.60018 0.00000 0.00000 0.00073 0.00073 0.60091 D4 1.75989 0.00000 0.00000 0.00020 0.00020 1.76010 D5 -0.09822 0.00001 0.00000 0.00087 0.00087 -0.09734 D6 -2.78432 0.00000 0.00000 0.00091 0.00091 -2.78341 D7 -0.00004 0.00000 0.00000 0.00021 0.00021 0.00017 D8 2.89995 0.00000 0.00000 0.00017 0.00017 2.90013 D9 -2.89999 0.00000 0.00000 0.00003 0.00003 -2.89996 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25648 0.00000 0.00000 0.00030 0.00030 -1.25618 D12 0.98638 0.00000 0.00000 0.00011 0.00011 0.98649 D13 3.02023 0.00002 0.00000 0.00059 0.00059 3.02082 D14 0.87084 -0.00001 0.00000 0.00027 0.00027 0.87111 D15 3.11369 0.00000 0.00000 0.00008 0.00008 3.11377 D16 -1.13564 0.00002 0.00000 0.00057 0.00057 -1.13507 D17 2.90737 -0.00001 0.00000 0.00043 0.00043 2.90780 D18 -1.13296 0.00000 0.00000 0.00024 0.00024 -1.13272 D19 0.90089 0.00002 0.00000 0.00072 0.00072 0.90162 D20 -0.56851 0.00000 0.00000 -0.00060 -0.00061 -0.56912 D21 -2.74914 0.00000 0.00000 -0.00085 -0.00085 -2.74999 D22 1.53697 0.00000 0.00000 -0.00094 -0.00094 1.53603 D23 1.22259 0.00000 0.00000 -0.00043 -0.00043 1.22216 D24 -0.95804 0.00000 0.00000 -0.00068 -0.00068 -0.95872 D25 -2.95511 0.00000 0.00000 -0.00077 -0.00077 -2.95589 D26 3.01257 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D27 0.83194 -0.00001 0.00000 -0.00084 -0.00084 0.83110 D28 -1.16513 -0.00001 0.00000 -0.00094 -0.00094 -1.16607 D29 1.13877 0.00000 0.00000 0.00005 0.00005 1.13882 D30 -1.75995 0.00000 0.00000 0.00008 0.00008 -1.75988 D31 2.99685 -0.00001 0.00000 -0.00044 -0.00044 2.99642 D32 0.09813 -0.00001 0.00000 -0.00041 -0.00041 0.09772 D33 -0.60009 0.00000 0.00000 -0.00120 -0.00120 -0.60129 D34 2.78437 0.00000 0.00000 -0.00117 -0.00117 2.78320 D35 -0.98636 0.00000 0.00000 -0.00016 -0.00016 -0.98653 D36 1.25650 0.00000 0.00000 -0.00037 -0.00037 1.25612 D37 -3.02021 -0.00002 0.00000 -0.00067 -0.00067 -3.02088 D38 -3.11367 0.00000 0.00000 -0.00017 -0.00017 -3.11384 D39 -0.87081 0.00001 0.00000 -0.00039 -0.00039 -0.87120 D40 1.13567 -0.00002 0.00000 -0.00068 -0.00068 1.13499 D41 1.13298 0.00000 0.00000 -0.00033 -0.00033 1.13265 D42 -2.90734 0.00001 0.00000 -0.00054 -0.00054 -2.90789 D43 -0.90087 -0.00002 0.00000 -0.00084 -0.00084 -0.90171 D44 2.74903 0.00000 0.00000 0.00149 0.00149 2.75051 D45 -1.53709 0.00000 0.00000 0.00160 0.00160 -1.53549 D46 0.56839 0.00000 0.00000 0.00124 0.00124 0.56964 D47 0.95803 0.00000 0.00000 0.00079 0.00078 0.95882 D48 2.95510 0.00000 0.00000 0.00089 0.00089 2.95599 D49 -1.22260 0.00000 0.00000 0.00054 0.00054 -1.22206 D50 -0.83194 0.00001 0.00000 0.00079 0.00079 -0.83114 D51 1.16513 0.00001 0.00000 0.00090 0.00090 1.16603 D52 -3.01257 0.00001 0.00000 0.00055 0.00055 -3.01202 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.76638 0.00002 0.00000 0.00025 0.00025 -1.76613 D55 2.00881 0.00001 0.00000 0.00105 0.00105 2.00986 D56 1.76651 -0.00002 0.00000 -0.00104 -0.00104 1.76548 D57 0.00014 0.00000 0.00000 -0.00080 -0.00080 -0.00066 D58 -2.50785 -0.00001 0.00000 0.00000 0.00000 -2.50786 D59 -2.00886 -0.00001 0.00000 -0.00083 -0.00083 -2.00968 D60 2.50795 0.00001 0.00000 -0.00059 -0.00059 2.50736 D61 -0.00004 0.00000 0.00000 0.00021 0.00021 0.00017 D62 -1.90931 -0.00001 0.00000 -0.00118 -0.00118 -1.91049 D63 2.69611 0.00002 0.00000 -0.00060 -0.00060 2.69551 D64 0.09920 0.00000 0.00000 -0.00086 -0.00086 0.09834 D65 1.90930 0.00001 0.00000 0.00121 0.00121 1.91051 D66 -0.09913 0.00000 0.00000 0.00053 0.00053 -0.09861 D67 -2.69621 -0.00002 0.00000 0.00118 0.00118 -2.69503 D68 -1.77412 0.00001 0.00000 0.00364 0.00364 -1.77048 D69 2.48935 0.00001 0.00000 0.00369 0.00369 2.49304 D70 0.41722 0.00001 0.00000 0.00393 0.00393 0.42115 D71 0.00006 0.00000 0.00000 -0.00034 -0.00034 -0.00028 D72 2.15951 0.00001 0.00000 0.00033 0.00033 2.15984 D73 -2.08947 0.00001 0.00000 0.00007 0.00007 -2.08940 D74 -2.15938 -0.00001 0.00000 -0.00102 -0.00103 -2.16041 D75 0.00007 0.00000 0.00000 -0.00035 -0.00035 -0.00029 D76 2.03427 0.00000 0.00000 -0.00062 -0.00062 2.03365 D77 2.08960 -0.00001 0.00000 -0.00080 -0.00080 2.08880 D78 -2.03413 0.00000 0.00000 -0.00013 -0.00013 -2.03426 D79 0.00007 0.00000 0.00000 -0.00040 -0.00040 -0.00032 D80 -0.45131 -0.00001 0.00000 -0.00380 -0.00380 -0.45511 D81 1.27105 -0.00001 0.00000 -0.00442 -0.00442 1.26663 D82 1.77401 -0.00001 0.00000 -0.00312 -0.00312 1.77090 D83 -0.41733 -0.00001 0.00000 -0.00339 -0.00339 -0.42073 D84 -2.48947 -0.00001 0.00000 -0.00312 -0.00312 -2.49259 D85 0.45136 0.00001 0.00000 0.00356 0.00356 0.45492 D86 -1.27097 0.00001 0.00000 0.00406 0.00406 -1.26691 D87 -2.24134 0.00000 0.00000 0.00120 0.00120 -2.24013 D88 1.92698 -0.00002 0.00000 0.00104 0.00104 1.92802 D89 -0.15879 0.00000 0.00000 0.00118 0.00118 -0.15760 D90 -1.57741 0.00001 0.00000 0.00137 0.00137 -1.57604 D91 -0.48149 0.00001 0.00000 -0.00129 -0.00128 -0.48277 D92 2.59362 0.00000 0.00000 0.00136 0.00136 2.59498 D93 -2.59364 0.00000 0.00000 -0.00130 -0.00130 -2.59494 D94 0.48148 -0.00001 0.00000 0.00127 0.00127 0.48275 D95 1.57741 -0.00001 0.00000 -0.00139 -0.00139 1.57602 D96 0.15876 0.00000 0.00000 -0.00105 -0.00105 0.15771 D97 2.24132 0.00000 0.00000 -0.00110 -0.00110 2.24021 D98 -1.92701 0.00002 0.00000 -0.00088 -0.00088 -1.92789 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006686 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-3.900868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095063 -0.417158 0.045586 2 6 0 -0.847169 0.243653 0.819015 3 6 0 -0.847421 -2.485398 0.819276 4 6 0 0.095037 -1.824914 0.045771 5 1 0 0.660657 0.123240 -0.711032 6 1 0 0.660607 -2.365542 -0.710696 7 6 0 -2.763212 -0.426630 -0.295635 8 1 0 -2.483117 0.223240 -1.107861 9 6 0 -2.762988 -1.815847 -0.295305 10 1 0 -2.483173 -2.465844 -1.107547 11 1 0 -0.949698 -3.565588 0.725463 12 1 0 -0.949520 1.323797 0.724763 13 6 0 -1.293807 -1.899758 2.143428 14 1 0 -2.276616 -2.304173 2.409386 15 1 0 -0.604083 -2.262434 2.918221 16 6 0 -1.293872 -0.341600 2.143198 17 1 0 -2.276793 0.062824 2.408757 18 1 0 -0.604422 0.021355 2.918112 19 8 0 -3.846541 0.026836 0.453292 20 6 0 -4.455229 -1.121101 1.037289 21 1 0 -5.531843 -1.121191 0.821632 22 1 0 -4.288427 -1.120863 2.123212 23 8 0 -3.846400 -2.269156 0.453726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400935 2.729051 0.000000 4 C 1.407756 2.400965 1.386642 0.000000 5 H 1.088301 2.151531 3.379517 2.165175 0.000000 6 H 2.165180 3.379542 2.151587 1.088297 2.488782 7 C 2.878586 2.315803 3.025196 3.200210 3.492534 8 H 2.896128 2.527764 3.704872 3.488937 3.170297 9 C 3.200155 3.025494 2.315165 2.878320 3.956543 10 H 3.489145 3.705337 2.527591 2.896222 4.091973 11 H 3.386203 3.811769 1.089070 2.140887 4.273666 12 H 2.140877 1.089068 3.811734 3.386223 2.468909 13 C 2.920274 2.558860 1.515128 2.516874 4.007542 14 H 3.843597 3.326261 2.145668 3.382470 4.925131 15 H 3.485094 3.278144 2.124734 2.988505 4.523548 16 C 2.516908 1.515099 2.558897 2.920358 3.490400 17 H 3.382404 2.145647 3.326107 3.843545 4.285481 18 H 2.988809 2.124748 3.278409 3.485441 3.844671 19 O 3.987430 3.029355 3.929375 4.373910 4.656155 20 C 4.710007 3.863715 3.863304 4.709924 5.547729 21 H 5.723634 4.879444 4.879025 5.723545 6.499594 22 H 4.901705 3.924932 3.924631 4.901654 5.837308 23 O 4.373968 3.929762 3.028905 3.987318 5.233907 6 7 8 9 10 6 H 0.000000 7 C 3.956538 0.000000 8 H 4.091763 1.077263 0.000000 9 C 3.492237 1.389217 2.212792 0.000000 10 H 3.170315 2.212695 2.689084 1.077279 0.000000 11 H 2.468956 3.766236 4.479695 2.718747 2.630762 12 H 4.273672 2.719317 2.630905 3.766506 4.480048 13 C 3.490374 3.205976 4.061090 2.848324 3.507689 14 H 4.285552 3.328525 4.336068 2.791124 3.526701 15 H 3.844361 4.284960 5.091039 3.897058 4.447377 16 C 4.007623 2.848526 3.507525 3.205933 4.061305 17 H 4.925065 2.791040 3.526316 3.328324 4.336029 18 H 4.523917 3.897337 4.447327 4.284947 5.091346 19 O 5.233806 1.392883 2.081994 2.264942 3.241673 20 C 5.547600 2.263161 3.209073 2.263219 3.208997 21 H 6.499452 3.065292 3.850347 3.065396 3.850223 22 H 5.837225 2.942628 3.937714 2.942651 3.937731 23 O 4.655994 2.264892 3.241779 1.392953 2.081982 11 12 13 14 15 11 H 0.000000 12 H 4.889385 0.000000 13 C 2.214504 3.538707 0.000000 14 H 2.487464 4.214416 1.095535 0.000000 15 H 2.574073 4.218012 1.098889 1.748720 0.000000 16 C 3.538719 2.214516 1.558158 2.210958 2.183133 17 H 4.214266 2.487477 2.210970 2.366997 2.909353 18 H 4.218185 2.574146 2.183131 2.909143 2.283788 19 O 4.622909 3.185677 3.617288 3.424116 4.672276 20 C 4.285032 4.285464 3.438668 2.833490 4.435298 21 H 5.194265 5.194713 4.507135 3.810107 5.475486 22 H 4.367780 4.368103 3.094323 2.351490 3.938225 23 O 3.185194 4.623276 3.083387 2.507998 4.072640 16 17 18 19 20 16 C 0.000000 17 H 1.095543 0.000000 18 H 1.098895 1.748710 0.000000 19 O 3.083448 2.507838 4.072679 0.000000 20 C 3.438726 2.833406 4.435248 1.424540 0.000000 21 H 4.507184 3.810015 5.475411 2.072169 1.098001 22 H 3.094352 2.351452 3.938074 2.073912 1.098659 23 O 3.617345 3.424024 4.672265 2.295991 1.424517 21 22 23 21 H 0.000000 22 H 1.800054 0.000000 23 O 2.072172 2.073921 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 -2.109644 -0.703581 -0.726954 2 6 0 -1.194249 -1.364539 0.077939 3 6 0 -1.193726 1.364512 0.078385 4 6 0 -2.109480 0.704175 -0.726677 5 1 0 -2.649311 -1.243874 -1.502352 6 1 0 -2.649017 1.244909 -1.501853 7 6 0 0.758559 -0.694388 -0.971053 8 1 0 0.506100 -1.344179 -1.792352 9 6 0 0.758466 0.694829 -0.970641 10 1 0 0.506422 1.344905 -1.791863 11 1 0 -1.088216 2.444698 -0.011836 12 1 0 -1.088873 -2.444687 -0.012858 13 6 0 -0.792559 0.778745 1.416874 14 1 0 0.180707 1.183040 1.716033 15 1 0 -1.508123 1.141445 2.167856 16 6 0 -0.792647 -0.779413 1.416546 17 1 0 0.180662 -1.183957 1.715257 18 1 0 -1.508016 -1.142343 2.167612 19 8 0 1.815821 -1.148014 -0.185851 20 6 0 2.404474 -0.000176 0.418526 21 1 0 3.487782 -0.000187 0.239501 22 1 0 2.200944 -0.000464 1.498168 23 8 0 1.815902 1.147978 -0.185273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126929 0.9486270 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 650.5224669328 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 0.000193 0.000036 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668962 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.000010487 -0.000013375 -0.000005651 2 6 -0.000023103 -0.000006528 -0.000005024 3 6 -0.000002715 0.000012058 0.000000459 4 6 -0.000006475 0.000010658 -0.000001884 5 1 0.000000192 -0.000001193 -0.000000659 6 1 -0.000000517 0.000000607 -0.000001438 7 6 0.000018040 0.000032662 0.000020365 8 1 -0.000006485 0.000001969 -0.000004949 9 6 -0.000011888 -0.000030371 0.000010055 10 1 0.000000820 -0.000002026 0.000001441 11 1 -0.000000017 0.000000134 -0.000005560 12 1 0.000005628 0.000000903 -0.000002115 13 6 0.000006772 -0.000006754 0.000008835 14 1 -0.000011057 -0.000005632 -0.000008472 15 1 -0.000003346 0.000001207 0.000001539 16 6 0.000007295 0.000005179 0.000015349 17 1 -0.000008121 0.000005211 -0.000010470 18 1 -0.000003778 -0.000001566 0.000000905 19 8 -0.000018135 -0.000054167 0.000016594 20 6 0.000046317 -0.000000805 -0.000040377 21 1 0.000001080 -0.000001142 -0.000003505 22 1 0.000010534 0.000000026 -0.000004042 23 8 -0.000011529 0.000052947 0.000018604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054167 RMS 0.000015247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045846 RMS 0.000006338 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 --- -0.03934 0.00053 0.00117 0.00209 0.00370 Eigenvalues --- 0.00514 0.01368 0.01413 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03313 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06154 0.06463 Eigenvalues --- 0.08225 0.08331 0.08876 0.09337 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15478 0.16203 Eigenvalues --- 0.16906 0.18895 0.23010 0.23902 0.25516 Eigenvalues --- 0.26019 0.27563 0.28224 0.29804 0.30386 Eigenvalues --- 0.30981 0.32064 0.33289 0.33980 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38804 0.38925 Eigenvalues --- 0.40718 0.40981 0.43202 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56635 0.56374 0.17202 -0.17127 -0.14884 D63 R13 D54 D56 D33 1 0.14809 -0.13156 0.11610 -0.11518 0.10621 RFO step: Lambda0=1.197991547D-08 Lambda=-9.38759812D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034176 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00001 0.00000 0.00008 0.00008 2.62038 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 4.37623 -0.00001 0.00000 -0.00170 -0.00170 4.37453 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R6 2.86312 0.00000 0.00000 0.00010 0.00010 2.86322 R7 2.62037 0.00000 0.00000 -0.00016 -0.00016 2.62022 R8 4.37503 -0.00001 0.00000 0.00220 0.00220 4.37722 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86318 0.00000 0.00000 -0.00007 -0.00007 2.86310 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R12 2.03573 0.00000 0.00000 0.00005 0.00005 2.03578 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63217 -0.00001 0.00000 0.00017 0.00017 2.63234 R15 2.03576 0.00000 0.00000 -0.00005 -0.00005 2.03571 R16 2.63230 -0.00002 0.00000 -0.00025 -0.00025 2.63205 R17 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R18 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44367 -0.00001 0.00000 -0.00179 -0.00179 4.44188 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R22 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R23 4.44360 0.00000 0.00000 -0.00156 -0.00156 4.44204 R24 2.69199 -0.00004 0.00000 -0.00025 -0.00025 2.69174 R25 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R26 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.69195 -0.00005 0.00000 -0.00012 -0.00012 2.69183 A1 2.06745 0.00000 0.00000 -0.00014 -0.00014 2.06731 A2 2.09937 0.00000 0.00000 0.00006 0.00006 2.09943 A3 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A4 1.72724 0.00000 0.00000 0.00037 0.00037 1.72762 A5 2.08088 0.00000 0.00000 -0.00011 -0.00011 2.08077 A6 2.09874 0.00000 0.00000 -0.00012 -0.00012 2.09862 A7 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A8 1.63577 0.00000 0.00000 0.00031 0.00031 1.63608 A9 2.01645 0.00000 0.00000 -0.00008 -0.00008 2.01637 A10 1.72749 0.00000 0.00000 -0.00041 -0.00041 1.72708 A11 2.08084 0.00000 0.00000 0.00003 0.00003 2.08087 A12 2.09861 0.00000 0.00000 0.00030 0.00030 2.09891 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73925 A14 1.63603 0.00000 0.00000 -0.00056 -0.00056 1.63548 A15 2.01639 0.00000 0.00000 0.00011 0.00011 2.01649 A16 2.06736 0.00000 0.00000 0.00015 0.00015 2.06751 A17 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09052 A18 2.09941 0.00000 0.00000 -0.00007 -0.00007 2.09934 A19 1.54397 0.00000 0.00000 0.00063 0.00063 1.54459 A20 1.86418 0.00000 0.00000 0.00042 0.00042 1.86460 A21 1.86552 0.00001 0.00000 0.00009 0.00009 1.86561 A22 2.21855 0.00000 0.00000 -0.00025 -0.00025 2.21830 A23 1.99459 0.00000 0.00000 -0.00021 -0.00021 1.99439 A24 1.90240 -0.00001 0.00000 -0.00026 -0.00026 1.90214 A25 1.86445 0.00000 0.00000 -0.00045 -0.00045 1.86400 A26 1.54437 0.00000 0.00000 -0.00066 -0.00066 1.54371 A27 1.86559 0.00001 0.00000 -0.00012 -0.00012 1.86547 A28 2.21834 0.00000 0.00000 0.00041 0.00041 2.21875 A29 1.90226 -0.00001 0.00000 0.00016 0.00016 1.90242 A30 1.99446 0.00000 0.00000 0.00021 0.00021 1.99467 A31 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A32 1.87938 0.00000 0.00000 0.00014 0.00014 1.87951 A33 1.96753 0.00000 0.00000 -0.00004 -0.00004 1.96750 A34 1.84426 0.00000 0.00000 -0.00003 -0.00003 1.84423 A35 1.94889 0.00000 0.00000 0.00004 0.00004 1.94892 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15581 -0.00001 0.00000 0.00006 0.00006 2.15587 A38 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A39 1.91111 -0.00001 0.00000 -0.00009 -0.00008 1.91102 A40 1.87943 0.00000 0.00000 -0.00002 -0.00002 1.87940 A41 1.94890 0.00000 0.00000 0.00001 0.00001 1.94890 A42 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A43 1.84423 0.00000 0.00000 0.00007 0.00007 1.84430 A44 2.15589 -0.00001 0.00000 -0.00022 -0.00022 2.15567 A45 1.86545 0.00001 0.00000 0.00004 0.00004 1.86549 A46 1.91613 0.00000 0.00000 0.00006 0.00006 1.91619 A47 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A48 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A49 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A50 1.91616 0.00000 0.00000 -0.00005 -0.00005 1.91612 A51 1.91792 0.00000 0.00000 -0.00008 -0.00008 1.91784 A52 1.05483 0.00001 0.00000 0.00048 0.00048 1.05531 A53 1.82355 0.00000 0.00000 0.00012 0.00012 1.82367 A54 1.82349 0.00000 0.00000 0.00033 0.00033 1.82383 A55 1.86547 0.00001 0.00000 -0.00004 -0.00003 1.86544 D1 -1.13877 0.00000 0.00000 -0.00013 -0.00013 -1.13889 D2 -2.99621 0.00000 0.00000 -0.00034 -0.00034 -2.99655 D3 0.60091 0.00000 0.00000 0.00044 0.00044 0.60135 D4 1.76010 0.00000 0.00000 -0.00038 -0.00038 1.75971 D5 -0.09734 0.00000 0.00000 -0.00060 -0.00060 -0.09794 D6 -2.78341 0.00000 0.00000 0.00019 0.00019 -2.78323 D7 0.00017 0.00000 0.00000 -0.00052 -0.00052 -0.00036 D8 2.90013 0.00000 0.00000 -0.00025 -0.00025 2.89987 D9 -2.89996 0.00000 0.00000 -0.00027 -0.00027 -2.90023 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25618 0.00000 0.00000 0.00004 0.00004 -1.25614 D12 0.98649 0.00000 0.00000 0.00009 0.00009 0.98658 D13 3.02082 -0.00001 0.00000 0.00004 0.00004 3.02087 D14 0.87111 0.00000 0.00000 0.00004 0.00004 0.87115 D15 3.11377 0.00000 0.00000 0.00009 0.00009 3.11386 D16 -1.13507 -0.00001 0.00000 0.00004 0.00004 -1.13503 D17 2.90780 0.00000 0.00000 0.00003 0.00003 2.90783 D18 -1.13272 0.00000 0.00000 0.00008 0.00008 -1.13264 D19 0.90162 -0.00001 0.00000 0.00003 0.00003 0.90165 D20 -0.56912 0.00000 0.00000 -0.00070 -0.00070 -0.56982 D21 -2.74999 0.00000 0.00000 -0.00066 -0.00066 -2.75065 D22 1.53603 0.00000 0.00000 -0.00068 -0.00068 1.53535 D23 1.22216 0.00000 0.00000 -0.00009 -0.00009 1.22206 D24 -0.95872 0.00000 0.00000 -0.00005 -0.00005 -0.95877 D25 -2.95589 0.00000 0.00000 -0.00008 -0.00008 -2.95596 D26 3.01198 0.00000 0.00000 0.00006 0.00006 3.01204 D27 0.83110 0.00000 0.00000 0.00011 0.00011 0.83121 D28 -1.16607 0.00000 0.00000 0.00008 0.00008 -1.16598 D29 1.13882 0.00000 0.00000 -0.00006 -0.00007 1.13875 D30 -1.75988 0.00000 0.00000 -0.00034 -0.00034 -1.76022 D31 2.99642 0.00000 0.00000 -0.00033 -0.00033 2.99608 D32 0.09772 0.00000 0.00000 -0.00061 -0.00061 0.09711 D33 -0.60129 0.00000 0.00000 0.00077 0.00077 -0.60052 D34 2.78320 0.00000 0.00000 0.00049 0.00049 2.78369 D35 -0.98653 0.00000 0.00000 0.00008 0.00008 -0.98645 D36 1.25612 0.00000 0.00000 0.00018 0.00018 1.25630 D37 -3.02088 0.00000 0.00000 0.00017 0.00017 -3.02071 D38 -3.11384 0.00000 0.00000 0.00017 0.00017 -3.11367 D39 -0.87120 0.00000 0.00000 0.00027 0.00027 -0.87092 D40 1.13499 0.00001 0.00000 0.00027 0.00027 1.13526 D41 1.13265 0.00000 0.00000 0.00019 0.00019 1.13284 D42 -2.90789 0.00000 0.00000 0.00029 0.00029 -2.90760 D43 -0.90171 0.00001 0.00000 0.00029 0.00029 -0.90142 D44 2.75051 0.00000 0.00000 -0.00107 -0.00107 2.74945 D45 -1.53549 0.00000 0.00000 -0.00108 -0.00108 -1.53658 D46 0.56964 0.00000 0.00000 -0.00101 -0.00101 0.56862 D47 0.95882 0.00000 0.00000 -0.00030 -0.00030 0.95851 D48 2.95599 0.00000 0.00000 -0.00032 -0.00032 2.95568 D49 -1.22206 0.00000 0.00000 -0.00025 -0.00025 -1.22231 D50 -0.83114 0.00000 0.00000 -0.00002 -0.00002 -0.83117 D51 1.16603 0.00000 0.00000 -0.00004 -0.00004 1.16600 D52 -3.01202 0.00000 0.00000 0.00003 0.00003 -3.01199 D53 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D54 -1.76613 0.00000 0.00000 0.00103 0.00103 -1.76510 D55 2.00986 0.00000 0.00000 -0.00033 -0.00033 2.00952 D56 1.76548 0.00000 0.00000 0.00103 0.00103 1.76651 D57 -0.00066 0.00000 0.00000 0.00210 0.00210 0.00144 D58 -2.50786 0.00001 0.00000 0.00073 0.00073 -2.50712 D59 -2.00968 -0.00001 0.00000 -0.00024 -0.00024 -2.00992 D60 2.50736 0.00000 0.00000 0.00083 0.00083 2.50820 D61 0.00017 0.00000 0.00000 -0.00053 -0.00053 -0.00037 D62 -1.91049 0.00000 0.00000 0.00026 0.00026 -1.91023 D63 2.69551 -0.00001 0.00000 -0.00044 -0.00044 2.69507 D64 0.09834 0.00000 0.00000 0.00067 0.00067 0.09900 D65 1.91051 0.00000 0.00000 -0.00032 -0.00032 1.91018 D66 -0.09861 0.00000 0.00000 0.00019 0.00019 -0.09842 D67 -2.69503 0.00000 0.00000 -0.00107 -0.00107 -2.69610 D68 -1.77048 0.00000 0.00000 -0.00114 -0.00114 -1.77163 D69 2.49304 0.00000 0.00000 -0.00124 -0.00124 2.49180 D70 0.42115 0.00000 0.00000 -0.00124 -0.00124 0.41992 D71 -0.00028 0.00000 0.00000 0.00093 0.00093 0.00065 D72 2.15984 -0.00001 0.00000 0.00083 0.00083 2.16067 D73 -2.08940 0.00000 0.00000 0.00093 0.00093 -2.08847 D74 -2.16041 0.00001 0.00000 0.00105 0.00105 -2.15935 D75 -0.00029 0.00000 0.00000 0.00096 0.00096 0.00068 D76 2.03365 0.00000 0.00000 0.00106 0.00106 2.03471 D77 2.08880 0.00000 0.00000 0.00107 0.00107 2.08987 D78 -2.03426 0.00000 0.00000 0.00098 0.00098 -2.03328 D79 -0.00032 0.00000 0.00000 0.00108 0.00108 0.00076 D80 -0.45511 0.00000 0.00000 0.00082 0.00082 -0.45429 D81 1.26663 0.00000 0.00000 0.00122 0.00122 1.26785 D82 1.77090 0.00000 0.00000 -0.00024 -0.00024 1.77065 D83 -0.42073 0.00000 0.00000 -0.00021 -0.00021 -0.42093 D84 -2.49259 0.00000 0.00000 -0.00028 -0.00028 -2.49287 D85 0.45492 0.00000 0.00000 -0.00018 -0.00018 0.45474 D86 -1.26691 0.00000 0.00000 -0.00023 -0.00023 -1.26714 D87 -2.24013 0.00000 0.00000 -0.00054 -0.00054 -2.24067 D88 1.92802 0.00000 0.00000 -0.00061 -0.00061 1.92741 D89 -0.15760 0.00000 0.00000 -0.00055 -0.00055 -0.15816 D90 -1.57604 -0.00001 0.00000 -0.00026 -0.00026 -1.57630 D91 -0.48277 0.00000 0.00000 0.00030 0.00030 -0.48247 D92 2.59498 0.00000 0.00000 -0.00037 -0.00037 2.59462 D93 -2.59494 0.00000 0.00000 0.00020 0.00020 -2.59473 D94 0.48275 0.00000 0.00000 -0.00026 -0.00026 0.48249 D95 1.57602 0.00001 0.00000 0.00031 0.00031 1.57633 D96 0.15771 0.00000 0.00000 0.00023 0.00023 0.15793 D97 2.24021 0.00000 0.00000 0.00028 0.00028 2.24049 D98 -1.92789 0.00000 0.00000 0.00020 0.00020 -1.92769 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-4.094792D-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(2,7) 2.3158 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3152 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,23) 1.393 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3515 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3515 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.098 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.456 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.285 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9638 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2258 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.249 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6515 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7228 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5339 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9779 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2232 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2416 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6524 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7378 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5305 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4508 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7796 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2872 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4628 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8095 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8863 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1136 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2816 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9993 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.825 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4859 -DE/DX = 0.0 ! ! A27 A(3,9,23) 106.8905 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1018 -DE/DX = 0.0 ! ! A29 A(7,9,23) 108.9918 -DE/DX = 0.0 ! ! A30 A(10,9,23) 114.2741 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4986 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6805 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7314 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6686 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.663 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.279 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5187 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7305 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4985 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6832 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6635 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2785 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6669 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5236 -DE/DX = 0.0 ! ! A45 A(7,19,20) 106.8823 -DE/DX = 0.0 ! ! A46 A(19,20,21) 109.7862 -DE/DX = 0.0 ! ! A47 A(19,20,22) 109.8864 -DE/DX = 0.0 ! ! A48 A(19,20,23) 107.3902 -DE/DX = 0.0 ! ! A49 A(21,20,22) 110.0596 -DE/DX = 0.0 ! ! A50 A(21,20,23) 109.7881 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.8887 -DE/DX = 0.0 ! ! A52 A(14,22,17) 60.4373 -DE/DX = 0.0 ! ! A53 A(14,22,20) 104.4817 -DE/DX = 0.0 ! ! A54 A(17,22,20) 104.4786 -DE/DX = 0.0 ! ! A55 A(9,23,20) 106.8837 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2465 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.67 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4296 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8461 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5774 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4778 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0095 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1649 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1553 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9738 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5215 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0805 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9109 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4061 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0349 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6048 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.659 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.608 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5629 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0078 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0244 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9305 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3598 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5736 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6187 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8106 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2494 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8335 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.682 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5991 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4513 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4658 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5238 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9706 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -173.0836 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4101 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9158 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 65.03 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8959 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6097 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -51.6639 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5927 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9774 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6377 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9361 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.366 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0189 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6211 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8088 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5761 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1919 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 115.1564 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1544 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0379 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -143.6896 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1464 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6613 -DE/DX = 0.0 ! ! D61 D(19,7,9,23) 0.0096 -DE/DX = 0.0 ! ! D62 D(2,7,19,20) -109.4629 -DE/DX = 0.0 ! ! D63 D(8,7,19,20) 154.4413 -DE/DX = 0.0 ! ! D64 D(9,7,19,20) 5.6343 -DE/DX = 0.0 ! ! D65 D(3,9,23,20) 109.4641 -DE/DX = 0.0 ! ! D66 D(7,9,23,20) -5.6497 -DE/DX = 0.0 ! ! D67 D(10,9,23,20) -154.4141 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4412 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8408 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.1303 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.016 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7498 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.714 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7821 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0164 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5198 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6796 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5547 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0185 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0759 -DE/DX = 0.0 ! ! D81 D(13,14,22,20) 72.5724 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4649 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.1058 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.815 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0651 -DE/DX = 0.0 ! ! D86 D(16,17,22,20) -72.5886 -DE/DX = 0.0 ! ! D87 D(7,19,20,21) -128.3501 -DE/DX = 0.0 ! ! D88 D(7,19,20,22) 110.4675 -DE/DX = 0.0 ! ! D89 D(7,19,20,23) -9.03 -DE/DX = 0.0 ! ! D90 D(19,20,22,14) -90.3002 -DE/DX = 0.0 ! ! D91 D(19,20,22,17) -27.6607 -DE/DX = 0.0 ! ! D92 D(21,20,22,14) 148.6816 -DE/DX = 0.0 ! ! D93 D(21,20,22,17) -148.6788 -DE/DX = 0.0 ! ! D94 D(23,20,22,14) 27.6596 -DE/DX = 0.0 ! ! D95 D(23,20,22,17) 90.2991 -DE/DX = 0.0 ! ! D96 D(19,20,23,9) 9.0359 -DE/DX = 0.0 ! ! D97 D(21,20,23,9) 128.3548 -DE/DX = 0.0 ! ! D98 D(22,20,23,9) -110.4601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095063 -0.417158 0.045586 2 6 0 -0.847169 0.243653 0.819015 3 6 0 -0.847421 -2.485398 0.819276 4 6 0 0.095037 -1.824914 0.045771 5 1 0 0.660657 0.123240 -0.711032 6 1 0 0.660607 -2.365542 -0.710696 7 6 0 -2.763212 -0.426630 -0.295635 8 1 0 -2.483117 0.223240 -1.107861 9 6 0 -2.762988 -1.815847 -0.295305 10 1 0 -2.483173 -2.465844 -1.107547 11 1 0 -0.949698 -3.565588 0.725463 12 1 0 -0.949520 1.323797 0.724763 13 6 0 -1.293807 -1.899758 2.143428 14 1 0 -2.276616 -2.304173 2.409386 15 1 0 -0.604083 -2.262434 2.918221 16 6 0 -1.293872 -0.341600 2.143198 17 1 0 -2.276793 0.062824 2.408757 18 1 0 -0.604422 0.021355 2.918112 19 8 0 -3.846541 0.026836 0.453292 20 6 0 -4.455229 -1.121101 1.037289 21 1 0 -5.531843 -1.121191 0.821632 22 1 0 -4.288427 -1.120863 2.123212 23 8 0 -3.846400 -2.269156 0.453726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400935 2.729051 0.000000 4 C 1.407756 2.400965 1.386642 0.000000 5 H 1.088301 2.151531 3.379517 2.165175 0.000000 6 H 2.165180 3.379542 2.151587 1.088297 2.488782 7 C 2.878586 2.315803 3.025196 3.200210 3.492534 8 H 2.896128 2.527764 3.704872 3.488937 3.170297 9 C 3.200155 3.025494 2.315165 2.878320 3.956543 10 H 3.489145 3.705337 2.527591 2.896222 4.091973 11 H 3.386203 3.811769 1.089070 2.140887 4.273666 12 H 2.140877 1.089068 3.811734 3.386223 2.468909 13 C 2.920274 2.558860 1.515128 2.516874 4.007542 14 H 3.843597 3.326261 2.145668 3.382470 4.925131 15 H 3.485094 3.278144 2.124734 2.988505 4.523548 16 C 2.516908 1.515099 2.558897 2.920358 3.490400 17 H 3.382404 2.145647 3.326107 3.843545 4.285481 18 H 2.988809 2.124748 3.278409 3.485441 3.844671 19 O 3.987430 3.029355 3.929375 4.373910 4.656155 20 C 4.710007 3.863715 3.863304 4.709924 5.547729 21 H 5.723634 4.879444 4.879025 5.723545 6.499594 22 H 4.901705 3.924932 3.924631 4.901654 5.837308 23 O 4.373968 3.929762 3.028905 3.987318 5.233907 6 7 8 9 10 6 H 0.000000 7 C 3.956538 0.000000 8 H 4.091763 1.077263 0.000000 9 C 3.492237 1.389217 2.212792 0.000000 10 H 3.170315 2.212695 2.689084 1.077279 0.000000 11 H 2.468956 3.766236 4.479695 2.718747 2.630762 12 H 4.273672 2.719317 2.630905 3.766506 4.480048 13 C 3.490374 3.205976 4.061090 2.848324 3.507689 14 H 4.285552 3.328525 4.336068 2.791124 3.526701 15 H 3.844361 4.284960 5.091039 3.897058 4.447377 16 C 4.007623 2.848526 3.507525 3.205933 4.061305 17 H 4.925065 2.791040 3.526316 3.328324 4.336029 18 H 4.523917 3.897337 4.447327 4.284947 5.091346 19 O 5.233806 1.392883 2.081994 2.264942 3.241673 20 C 5.547600 2.263161 3.209073 2.263219 3.208997 21 H 6.499452 3.065292 3.850347 3.065396 3.850223 22 H 5.837225 2.942628 3.937714 2.942651 3.937731 23 O 4.655994 2.264892 3.241779 1.392953 2.081982 11 12 13 14 15 11 H 0.000000 12 H 4.889385 0.000000 13 C 2.214504 3.538707 0.000000 14 H 2.487464 4.214416 1.095535 0.000000 15 H 2.574073 4.218012 1.098889 1.748720 0.000000 16 C 3.538719 2.214516 1.558158 2.210958 2.183133 17 H 4.214266 2.487477 2.210970 2.366997 2.909353 18 H 4.218185 2.574146 2.183131 2.909143 2.283788 19 O 4.622909 3.185677 3.617288 3.424116 4.672276 20 C 4.285032 4.285464 3.438668 2.833490 4.435298 21 H 5.194265 5.194713 4.507135 3.810107 5.475486 22 H 4.367780 4.368103 3.094323 2.351490 3.938225 23 O 3.185194 4.623276 3.083387 2.507998 4.072640 16 17 18 19 20 16 C 0.000000 17 H 1.095543 0.000000 18 H 1.098895 1.748710 0.000000 19 O 3.083448 2.507838 4.072679 0.000000 20 C 3.438726 2.833406 4.435248 1.424540 0.000000 21 H 4.507184 3.810015 5.475411 2.072169 1.098001 22 H 3.094352 2.351452 3.938074 2.073912 1.098659 23 O 3.617345 3.424024 4.672265 2.295991 1.424517 21 22 23 21 H 0.000000 22 H 1.800054 0.000000 23 O 2.072172 2.073921 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 -2.109644 -0.703581 -0.726954 2 6 0 -1.194249 -1.364539 0.077939 3 6 0 -1.193726 1.364512 0.078385 4 6 0 -2.109480 0.704175 -0.726677 5 1 0 -2.649311 -1.243874 -1.502352 6 1 0 -2.649017 1.244909 -1.501853 7 6 0 0.758559 -0.694388 -0.971053 8 1 0 0.506100 -1.344179 -1.792352 9 6 0 0.758466 0.694829 -0.970641 10 1 0 0.506422 1.344905 -1.791863 11 1 0 -1.088216 2.444698 -0.011836 12 1 0 -1.088873 -2.444687 -0.012858 13 6 0 -0.792559 0.778745 1.416874 14 1 0 0.180707 1.183040 1.716033 15 1 0 -1.508123 1.141445 2.167856 16 6 0 -0.792647 -0.779413 1.416546 17 1 0 0.180662 -1.183957 1.715257 18 1 0 -1.508016 -1.142343 2.167612 19 8 0 1.815821 -1.148014 -0.185851 20 6 0 2.404474 -0.000176 0.418526 21 1 0 3.487782 -0.000187 0.239501 22 1 0 2.200944 -0.000464 1.498168 23 8 0 1.815902 1.147978 -0.185273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126929 0.9486270 ********************************************************************** 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 -1.10712 -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 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 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 1.09204 1.09917 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 1.58531 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 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26210 2.27978 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 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 -- 2.76583 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 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906177 0.553421 -0.043943 0.509960 0.367129 -0.051745 2 C 0.553421 4.999251 -0.022705 -0.043958 -0.052126 0.006076 3 C -0.043943 -0.022705 4.999333 0.553318 0.006076 -0.052127 4 C 0.509960 -0.043958 0.553318 4.906374 -0.051753 0.367134 5 H 0.367129 -0.052126 0.006076 -0.051753 0.624220 -0.007408 6 H -0.051745 0.006076 -0.052127 0.367134 -0.007408 0.624212 7 C -0.016871 0.109664 -0.006327 -0.022847 0.000632 -0.000074 8 H -0.004214 -0.018626 0.001041 0.002109 0.000298 0.000020 9 C -0.022831 -0.006322 0.109738 -0.016933 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018656 -0.004216 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007993 12 H -0.042415 0.361916 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031230 -0.033028 0.374473 -0.023520 -0.000156 0.005697 14 H 0.001073 0.001390 -0.033808 0.003495 0.000017 -0.000199 15 H 0.001690 0.002382 -0.039439 -0.005869 -0.000001 -0.000050 16 C -0.023528 0.374494 -0.033025 -0.031228 0.005698 -0.000155 17 H 0.003493 -0.033807 0.001387 0.001074 -0.000199 0.000017 18 H -0.005864 -0.039442 0.002386 0.001687 -0.000050 -0.000001 19 O 0.000579 -0.010798 -0.000389 0.000474 -0.000014 0.000001 20 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 O 0.000474 -0.000388 -0.010803 0.000581 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016871 -0.004214 -0.022831 0.002107 0.007379 -0.042415 2 C 0.109664 -0.018626 -0.006322 0.001042 0.000137 0.361916 3 C -0.006327 0.001041 0.109738 -0.018656 0.361914 0.000137 4 C -0.022847 0.002109 -0.016933 -0.004216 -0.042416 0.007379 5 H 0.000632 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923674 0.381022 0.490185 -0.042180 0.001101 -0.008902 8 H 0.381022 0.540700 -0.042183 -0.000192 -0.000034 -0.000379 9 C 0.490185 -0.042183 4.923747 0.381024 -0.008912 0.001099 10 H -0.042180 -0.000192 0.381024 0.540748 -0.000381 -0.000034 11 H 0.001101 -0.000034 -0.008912 -0.000381 0.613631 -0.000004 12 H -0.008902 -0.000379 0.001099 -0.000034 -0.000004 0.613629 13 C -0.014426 0.000286 -0.004136 0.000463 -0.051196 0.005215 14 H 0.000554 -0.000050 -0.010495 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004111 0.000460 -0.014413 0.000286 0.005215 -0.051199 17 H -0.010507 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230647 -0.036732 -0.039161 0.002500 -0.000011 0.000524 20 C -0.058168 0.005649 -0.058173 0.005648 -0.000038 -0.000038 21 H 0.003979 0.000082 0.003982 0.000082 0.000000 0.000000 22 H 0.004886 -0.000393 0.004883 -0.000394 0.000009 0.000009 23 O -0.039160 0.002501 0.230610 -0.036736 0.000524 -0.000011 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001690 -0.023528 0.003493 -0.005864 2 C -0.033028 0.001390 0.002382 0.374494 -0.033807 -0.039442 3 C 0.374473 -0.033808 -0.039439 -0.033025 0.001387 0.002386 4 C -0.023520 0.003495 -0.005869 -0.031228 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014426 0.000554 0.000341 -0.004111 -0.010507 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004136 -0.010495 0.002065 -0.014413 0.000554 0.000341 10 H 0.000463 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051196 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060555 0.352755 0.375825 0.333676 -0.027672 -0.034066 14 H 0.352755 0.605936 -0.042569 -0.027675 -0.012410 0.004405 15 H 0.375825 -0.042569 0.602103 -0.034060 0.004406 -0.012450 16 C 0.333676 -0.027675 -0.034060 5.060539 0.352747 0.375830 17 H -0.027672 -0.012410 0.004406 0.352747 0.605949 -0.042576 18 H -0.034066 0.004405 -0.012450 0.375830 -0.042576 0.602111 19 O 0.000321 0.000123 -0.000028 -0.004493 0.013075 0.000029 20 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 21 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 22 H 0.000521 -0.001797 0.000088 0.000523 -0.001800 0.000088 23 O -0.004490 0.013067 0.000029 0.000319 0.000123 -0.000028 19 20 21 22 23 1 C 0.000579 -0.000126 0.000006 -0.000061 0.000474 2 C -0.010798 0.000261 -0.000074 0.000713 -0.000388 3 C -0.000389 0.000261 -0.000074 0.000713 -0.010803 4 C 0.000474 -0.000126 0.000006 -0.000061 0.000581 5 H -0.000014 0.000000 0.000000 0.000000 0.000001 6 H 0.000001 0.000000 0.000000 0.000000 -0.000014 7 C 0.230647 -0.058168 0.003979 0.004886 -0.039160 8 H -0.036732 0.005649 0.000082 -0.000393 0.002501 9 C -0.039161 -0.058173 0.003982 0.004883 0.230610 10 H 0.002500 0.005648 0.000082 -0.000394 -0.036736 11 H -0.000011 -0.000038 0.000000 0.000009 0.000524 12 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 13 C 0.000321 -0.000444 0.000065 0.000521 -0.004490 14 H 0.000123 -0.000289 0.000258 -0.001797 0.013067 15 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 16 C -0.004493 -0.000445 0.000065 0.000523 0.000319 17 H 0.013075 -0.000290 0.000259 -0.001800 0.000123 18 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 19 O 8.190568 0.255618 -0.035477 -0.050901 -0.042473 20 C 0.255618 4.669087 0.366199 0.360630 0.255649 21 H -0.035477 0.366199 0.618344 -0.072749 -0.035480 22 H -0.050901 0.360630 -0.072749 0.665391 -0.050902 23 O -0.042473 0.255649 -0.035480 -0.050902 8.190627 Mulliken charges: 1 1 C -0.110659 2 C -0.149474 3 C -0.149481 4 C -0.110664 5 H 0.115828 6 H 0.115825 7 C 0.074822 8 H 0.168169 9 C 0.074774 10 H 0.168155 11 H 0.122810 12 H 0.122803 13 C -0.285488 14 H 0.146520 15 H 0.146378 16 C -0.285519 17 H 0.146526 18 H 0.146375 19 O -0.473981 20 C 0.199163 21 H 0.150532 22 H 0.140605 23 O -0.474020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 2 C -0.026671 3 C -0.026671 4 C 0.005161 7 C 0.242991 9 C 0.242929 13 C 0.007410 16 C 0.007383 19 O -0.473981 20 C 0.490300 23 O -0.474020 Electronic spatial extent (au): = 1462.9388 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= -66.0585 YY= -66.2586 ZZ= -61.0978 XY= -0.0008 XZ= 2.5913 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0008 XZ= 2.5913 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3446 YYY= 0.0025 ZZZ= -4.5866 XYY= -4.5873 XXY= -0.0040 XXZ= 2.3255 XZZ= 4.2954 YZZ= -0.0014 YYZ= -4.6289 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4020 YYYY= -454.0310 ZZZZ= -400.8075 XXXY= -0.0095 XXXZ= 25.2337 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= -1.4102 ZZZY= 0.0058 XXYY= -270.3245 XXZZ= -230.4656 YYZZ= -137.0200 XXYZ= -0.0057 YYXZ= 2.4751 ZZXY= 0.0016 N-N= 6.505224669328D+02 E-N=-2.466013501236D+03 KE= 4.958562832660D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C9H12O2|WJB115|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,0.095062789,- 0.4171578835,0.0455862008|C,-0.8471694496,0.2436532617,0.819015228|C,- 0.8474206347,-2.4853977029,0.8192764704|C,0.0950371744,-1.8249141098,0 .045770981|H,0.6606566036,0.1232404446,-0.711032481|H,0.6606066812,-2. 3655420152,-0.7106963438|C,-2.7632124389,-0.4266300712,-0.2956346684|H ,-2.483116818,0.2232396262,-1.1078611623|C,-2.762988145,-1.8158468613, -0.2953052759|H,-2.4831727309,-2.4658440538,-1.1075472585|H,-0.9496978 293,-3.5655882676,0.7254626586|H,-0.9495195377,1.3237965272,0.72476336 2|C,-1.2938073412,-1.899757988,2.1434277643|H,-2.2766157568,-2.3041731 055,2.409385949|H,-0.6040829676,-2.2624336748,2.918220784|C,-1.2938715 731,-0.3415999316,2.1431981815|H,-2.276792588,0.0628240249,2.408757028 5|H,-0.6044216589,0.0213546851,2.9181124388|O,-3.8465410921,0.02683580 6,0.4532915356|C,-4.4552291875,-1.1211013418,1.0372890581|H,-5.5318434 867,-1.1211907444,0.8216317551|H,-4.2884272849,-1.1208629842,2.1232120 047|O,-3.8463997272,-2.2691555902,0.4537257894||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.488669|RMSD=9.813e-009|RMSF=1.525e-005|Dipole=-0. 1114398,0.0000966,-0.1023672|Quadrupole=-1.0449832,-1.3285916,2.373574 7,-0.0004792,-2.0471312,0.0003595|PG=C01 [X(C9H12O2)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 20 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:13:37 2018. 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.095062789,-0.4171578835,0.0455862008 C,0,-0.8471694496,0.2436532617,0.819015228 C,0,-0.8474206347,-2.4853977029,0.8192764704 C,0,0.0950371744,-1.8249141098,0.045770981 H,0,0.6606566036,0.1232404446,-0.711032481 H,0,0.6606066812,-2.3655420152,-0.7106963438 C,0,-2.7632124389,-0.4266300712,-0.2956346684 H,0,-2.483116818,0.2232396262,-1.1078611623 C,0,-2.762988145,-1.8158468613,-0.2953052759 H,0,-2.4831727309,-2.4658440538,-1.1075472585 H,0,-0.9496978293,-3.5655882676,0.7254626586 H,0,-0.9495195377,1.3237965272,0.724763362 C,0,-1.2938073412,-1.899757988,2.1434277643 H,0,-2.2766157568,-2.3041731055,2.409385949 H,0,-0.6040829676,-2.2624336748,2.918220784 C,0,-1.2938715731,-0.3415999316,2.1431981815 H,0,-2.276792588,0.0628240249,2.4087570285 H,0,-0.6044216589,0.0213546851,2.9181124388 O,0,-3.8465410921,0.026835806,0.4532915356 C,0,-4.4552291875,-1.1211013418,1.0372890581 H,0,-5.5318434867,-1.1211907444,0.8216317551 H,0,-4.2884272849,-1.1208629842,2.1232120047 O,0,-3.8463997272,-2.2691555902,0.4537257894 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(2,7) 2.3158 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3152 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.393 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3515 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3515 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.456 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.285 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7788 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9638 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2258 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.249 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6515 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7228 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5339 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9779 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2232 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2416 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6524 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7378 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5305 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4508 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7796 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2872 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4628 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8095 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8863 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1136 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2816 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9993 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.825 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4859 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 106.8905 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1018 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 108.9918 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 114.2741 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4986 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6805 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7314 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6686 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.663 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.279 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5187 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7305 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4985 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6832 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6635 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2785 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6669 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5236 calculate D2E/DX2 analytically ! ! A45 A(7,19,20) 106.8823 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 109.7862 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 109.8864 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 107.3902 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 110.0596 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 109.7881 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.8887 calculate D2E/DX2 analytically ! ! A52 A(14,22,17) 60.4373 calculate D2E/DX2 analytically ! ! A53 A(14,22,20) 104.4817 calculate D2E/DX2 analytically ! ! A54 A(17,22,20) 104.4786 calculate D2E/DX2 analytically ! ! A55 A(9,23,20) 106.8837 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2465 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.67 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4296 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8461 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5774 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4778 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0095 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1649 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1553 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9738 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5215 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0805 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9109 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4061 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0349 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6048 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.659 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.608 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5629 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0078 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0244 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9305 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3598 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5736 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6187 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8106 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2494 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8335 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.682 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5991 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4513 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4658 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5238 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9706 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -173.0836 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4101 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9158 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 65.03 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8959 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6097 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -51.6639 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5927 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9774 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6377 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9361 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.366 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0189 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6211 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8088 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5761 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1919 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 115.1564 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1544 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0379 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -143.6896 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1464 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6613 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,23) 0.0096 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,20) -109.4629 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,20) 154.4413 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,20) 5.6343 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,20) 109.4641 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,20) -5.6497 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,20) -154.4141 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4412 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.8408 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.1303 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.016 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7498 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.714 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7821 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0164 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5198 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6796 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5547 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0185 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0759 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,20) 72.5724 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4649 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1058 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.815 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0651 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,20) -72.5886 calculate D2E/DX2 analytically ! ! D87 D(7,19,20,21) -128.3501 calculate D2E/DX2 analytically ! ! D88 D(7,19,20,22) 110.4675 calculate D2E/DX2 analytically ! ! D89 D(7,19,20,23) -9.03 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,14) -90.3002 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,17) -27.6607 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,14) 148.6816 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,17) -148.6788 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,14) 27.6596 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,17) 90.2991 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,9) 9.0359 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,9) 128.3548 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,9) -110.4601 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 0.095063 -0.417158 0.045586 2 6 0 -0.847169 0.243653 0.819015 3 6 0 -0.847421 -2.485398 0.819276 4 6 0 0.095037 -1.824914 0.045771 5 1 0 0.660657 0.123240 -0.711032 6 1 0 0.660607 -2.365542 -0.710696 7 6 0 -2.763212 -0.426630 -0.295635 8 1 0 -2.483117 0.223240 -1.107861 9 6 0 -2.762988 -1.815847 -0.295305 10 1 0 -2.483173 -2.465844 -1.107547 11 1 0 -0.949698 -3.565588 0.725463 12 1 0 -0.949520 1.323797 0.724763 13 6 0 -1.293807 -1.899758 2.143428 14 1 0 -2.276616 -2.304173 2.409386 15 1 0 -0.604083 -2.262434 2.918221 16 6 0 -1.293872 -0.341600 2.143198 17 1 0 -2.276793 0.062824 2.408757 18 1 0 -0.604422 0.021355 2.918112 19 8 0 -3.846541 0.026836 0.453292 20 6 0 -4.455229 -1.121101 1.037289 21 1 0 -5.531843 -1.121191 0.821632 22 1 0 -4.288427 -1.120863 2.123212 23 8 0 -3.846400 -2.269156 0.453726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400935 2.729051 0.000000 4 C 1.407756 2.400965 1.386642 0.000000 5 H 1.088301 2.151531 3.379517 2.165175 0.000000 6 H 2.165180 3.379542 2.151587 1.088297 2.488782 7 C 2.878586 2.315803 3.025196 3.200210 3.492534 8 H 2.896128 2.527764 3.704872 3.488937 3.170297 9 C 3.200155 3.025494 2.315165 2.878320 3.956543 10 H 3.489145 3.705337 2.527591 2.896222 4.091973 11 H 3.386203 3.811769 1.089070 2.140887 4.273666 12 H 2.140877 1.089068 3.811734 3.386223 2.468909 13 C 2.920274 2.558860 1.515128 2.516874 4.007542 14 H 3.843597 3.326261 2.145668 3.382470 4.925131 15 H 3.485094 3.278144 2.124734 2.988505 4.523548 16 C 2.516908 1.515099 2.558897 2.920358 3.490400 17 H 3.382404 2.145647 3.326107 3.843545 4.285481 18 H 2.988809 2.124748 3.278409 3.485441 3.844671 19 O 3.987430 3.029355 3.929375 4.373910 4.656155 20 C 4.710007 3.863715 3.863304 4.709924 5.547729 21 H 5.723634 4.879444 4.879025 5.723545 6.499594 22 H 4.901705 3.924932 3.924631 4.901654 5.837308 23 O 4.373968 3.929762 3.028905 3.987318 5.233907 6 7 8 9 10 6 H 0.000000 7 C 3.956538 0.000000 8 H 4.091763 1.077263 0.000000 9 C 3.492237 1.389217 2.212792 0.000000 10 H 3.170315 2.212695 2.689084 1.077279 0.000000 11 H 2.468956 3.766236 4.479695 2.718747 2.630762 12 H 4.273672 2.719317 2.630905 3.766506 4.480048 13 C 3.490374 3.205976 4.061090 2.848324 3.507689 14 H 4.285552 3.328525 4.336068 2.791124 3.526701 15 H 3.844361 4.284960 5.091039 3.897058 4.447377 16 C 4.007623 2.848526 3.507525 3.205933 4.061305 17 H 4.925065 2.791040 3.526316 3.328324 4.336029 18 H 4.523917 3.897337 4.447327 4.284947 5.091346 19 O 5.233806 1.392883 2.081994 2.264942 3.241673 20 C 5.547600 2.263161 3.209073 2.263219 3.208997 21 H 6.499452 3.065292 3.850347 3.065396 3.850223 22 H 5.837225 2.942628 3.937714 2.942651 3.937731 23 O 4.655994 2.264892 3.241779 1.392953 2.081982 11 12 13 14 15 11 H 0.000000 12 H 4.889385 0.000000 13 C 2.214504 3.538707 0.000000 14 H 2.487464 4.214416 1.095535 0.000000 15 H 2.574073 4.218012 1.098889 1.748720 0.000000 16 C 3.538719 2.214516 1.558158 2.210958 2.183133 17 H 4.214266 2.487477 2.210970 2.366997 2.909353 18 H 4.218185 2.574146 2.183131 2.909143 2.283788 19 O 4.622909 3.185677 3.617288 3.424116 4.672276 20 C 4.285032 4.285464 3.438668 2.833490 4.435298 21 H 5.194265 5.194713 4.507135 3.810107 5.475486 22 H 4.367780 4.368103 3.094323 2.351490 3.938225 23 O 3.185194 4.623276 3.083387 2.507998 4.072640 16 17 18 19 20 16 C 0.000000 17 H 1.095543 0.000000 18 H 1.098895 1.748710 0.000000 19 O 3.083448 2.507838 4.072679 0.000000 20 C 3.438726 2.833406 4.435248 1.424540 0.000000 21 H 4.507184 3.810015 5.475411 2.072169 1.098001 22 H 3.094352 2.351452 3.938074 2.073912 1.098659 23 O 3.617345 3.424024 4.672265 2.295991 1.424517 21 22 23 21 H 0.000000 22 H 1.800054 0.000000 23 O 2.072172 2.073921 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 -2.109644 -0.703581 -0.726954 2 6 0 -1.194249 -1.364539 0.077939 3 6 0 -1.193726 1.364512 0.078385 4 6 0 -2.109480 0.704175 -0.726677 5 1 0 -2.649311 -1.243874 -1.502352 6 1 0 -2.649017 1.244909 -1.501853 7 6 0 0.758559 -0.694388 -0.971053 8 1 0 0.506100 -1.344179 -1.792352 9 6 0 0.758466 0.694829 -0.970641 10 1 0 0.506422 1.344905 -1.791863 11 1 0 -1.088216 2.444698 -0.011836 12 1 0 -1.088873 -2.444687 -0.012858 13 6 0 -0.792559 0.778745 1.416874 14 1 0 0.180707 1.183040 1.716033 15 1 0 -1.508123 1.141445 2.167856 16 6 0 -0.792647 -0.779413 1.416546 17 1 0 0.180662 -1.183957 1.715257 18 1 0 -1.508016 -1.142343 2.167612 19 8 0 1.815821 -1.148014 -0.185851 20 6 0 2.404474 -0.000176 0.418526 21 1 0 3.487782 -0.000187 0.239501 22 1 0 2.200944 -0.000464 1.498168 23 8 0 1.815902 1.147978 -0.185273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100533 1.0126929 0.9486270 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 650.5224669328 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\ts_b3lyp_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668962 A.U. after 2 cycles NFock= 2 Conv=0.81D-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. 52 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= 6.92D-13 9.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 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 -1.10712 -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 0.24269 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 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 1.09204 1.09917 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 1.58531 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 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26210 2.27978 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 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 -- 2.76583 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 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906177 0.553421 -0.043943 0.509961 0.367129 -0.051745 2 C 0.553421 4.999251 -0.022705 -0.043958 -0.052126 0.006076 3 C -0.043943 -0.022705 4.999334 0.553318 0.006076 -0.052127 4 C 0.509961 -0.043958 0.553318 4.906374 -0.051753 0.367134 5 H 0.367129 -0.052126 0.006076 -0.051753 0.624220 -0.007408 6 H -0.051745 0.006076 -0.052127 0.367134 -0.007408 0.624212 7 C -0.016871 0.109664 -0.006327 -0.022847 0.000632 -0.000074 8 H -0.004214 -0.018626 0.001041 0.002109 0.000298 0.000020 9 C -0.022831 -0.006322 0.109738 -0.016933 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018656 -0.004216 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007993 12 H -0.042415 0.361916 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031230 -0.033028 0.374473 -0.023520 -0.000156 0.005697 14 H 0.001073 0.001390 -0.033808 0.003495 0.000017 -0.000199 15 H 0.001690 0.002382 -0.039439 -0.005869 -0.000001 -0.000050 16 C -0.023528 0.374494 -0.033025 -0.031228 0.005698 -0.000155 17 H 0.003493 -0.033807 0.001387 0.001074 -0.000199 0.000017 18 H -0.005864 -0.039442 0.002386 0.001687 -0.000050 -0.000001 19 O 0.000579 -0.010798 -0.000389 0.000474 -0.000014 0.000001 20 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 O 0.000474 -0.000388 -0.010803 0.000581 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016871 -0.004214 -0.022831 0.002107 0.007379 -0.042415 2 C 0.109664 -0.018626 -0.006322 0.001042 0.000137 0.361916 3 C -0.006327 0.001041 0.109738 -0.018656 0.361914 0.000137 4 C -0.022847 0.002109 -0.016933 -0.004216 -0.042416 0.007379 5 H 0.000632 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923674 0.381022 0.490185 -0.042180 0.001101 -0.008902 8 H 0.381022 0.540700 -0.042183 -0.000192 -0.000034 -0.000379 9 C 0.490185 -0.042183 4.923749 0.381024 -0.008912 0.001099 10 H -0.042180 -0.000192 0.381024 0.540748 -0.000381 -0.000034 11 H 0.001101 -0.000034 -0.008912 -0.000381 0.613631 -0.000004 12 H -0.008902 -0.000379 0.001099 -0.000034 -0.000004 0.613629 13 C -0.014426 0.000286 -0.004136 0.000463 -0.051196 0.005215 14 H 0.000554 -0.000050 -0.010495 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004111 0.000460 -0.014413 0.000286 0.005215 -0.051199 17 H -0.010507 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230647 -0.036732 -0.039161 0.002500 -0.000011 0.000524 20 C -0.058168 0.005649 -0.058173 0.005648 -0.000038 -0.000038 21 H 0.003979 0.000082 0.003982 0.000082 0.000000 0.000000 22 H 0.004886 -0.000393 0.004883 -0.000394 0.000009 0.000009 23 O -0.039160 0.002501 0.230610 -0.036736 0.000524 -0.000011 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001690 -0.023528 0.003493 -0.005864 2 C -0.033028 0.001390 0.002382 0.374494 -0.033807 -0.039442 3 C 0.374473 -0.033808 -0.039439 -0.033025 0.001387 0.002386 4 C -0.023520 0.003495 -0.005869 -0.031228 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014426 0.000554 0.000341 -0.004111 -0.010507 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004136 -0.010495 0.002065 -0.014413 0.000554 0.000341 10 H 0.000463 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051196 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060555 0.352755 0.375825 0.333676 -0.027672 -0.034066 14 H 0.352755 0.605936 -0.042569 -0.027675 -0.012410 0.004405 15 H 0.375825 -0.042569 0.602103 -0.034060 0.004406 -0.012450 16 C 0.333676 -0.027675 -0.034060 5.060539 0.352747 0.375831 17 H -0.027672 -0.012410 0.004406 0.352747 0.605949 -0.042576 18 H -0.034066 0.004405 -0.012450 0.375831 -0.042576 0.602111 19 O 0.000321 0.000123 -0.000028 -0.004493 0.013075 0.000029 20 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 21 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 22 H 0.000521 -0.001797 0.000088 0.000523 -0.001800 0.000088 23 O -0.004490 0.013067 0.000029 0.000319 0.000123 -0.000028 19 20 21 22 23 1 C 0.000579 -0.000126 0.000006 -0.000061 0.000474 2 C -0.010798 0.000261 -0.000074 0.000713 -0.000388 3 C -0.000389 0.000261 -0.000074 0.000713 -0.010803 4 C 0.000474 -0.000126 0.000006 -0.000061 0.000581 5 H -0.000014 0.000000 0.000000 0.000000 0.000001 6 H 0.000001 0.000000 0.000000 0.000000 -0.000014 7 C 0.230647 -0.058168 0.003979 0.004886 -0.039160 8 H -0.036732 0.005649 0.000082 -0.000393 0.002501 9 C -0.039161 -0.058173 0.003982 0.004883 0.230610 10 H 0.002500 0.005648 0.000082 -0.000394 -0.036736 11 H -0.000011 -0.000038 0.000000 0.000009 0.000524 12 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 13 C 0.000321 -0.000444 0.000065 0.000521 -0.004490 14 H 0.000123 -0.000289 0.000258 -0.001797 0.013067 15 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 16 C -0.004493 -0.000445 0.000065 0.000523 0.000319 17 H 0.013075 -0.000290 0.000259 -0.001800 0.000123 18 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 19 O 8.190567 0.255618 -0.035477 -0.050901 -0.042473 20 C 0.255618 4.669087 0.366199 0.360630 0.255649 21 H -0.035477 0.366199 0.618344 -0.072749 -0.035480 22 H -0.050901 0.360630 -0.072749 0.665391 -0.050902 23 O -0.042473 0.255649 -0.035480 -0.050902 8.190628 Mulliken charges: 1 1 C -0.110659 2 C -0.149474 3 C -0.149482 4 C -0.110664 5 H 0.115828 6 H 0.115825 7 C 0.074822 8 H 0.168169 9 C 0.074773 10 H 0.168155 11 H 0.122810 12 H 0.122803 13 C -0.285488 14 H 0.146520 15 H 0.146378 16 C -0.285519 17 H 0.146526 18 H 0.146375 19 O -0.473980 20 C 0.199162 21 H 0.150532 22 H 0.140605 23 O -0.474020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C -0.026671 3 C -0.026672 4 C 0.005161 7 C 0.242991 9 C 0.242928 13 C 0.007411 16 C 0.007383 19 O -0.473980 20 C 0.490300 23 O -0.474020 APT charges: 1 1 C -0.099033 2 C 0.123416 3 C 0.123625 4 C -0.099350 5 H 0.001905 6 H 0.001919 7 C 0.345879 8 H 0.008141 9 C 0.345681 10 H 0.008104 11 H -0.027094 12 H -0.027099 13 C 0.068953 14 H -0.021303 15 H -0.041898 16 C 0.068950 17 H -0.021299 18 H -0.041904 19 O -0.678573 20 C 0.788445 21 H -0.078396 22 H -0.070682 23 O -0.678386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097128 2 C 0.096318 3 C 0.096530 4 C -0.097431 7 C 0.354020 9 C 0.353785 13 C 0.005752 16 C 0.005746 19 O -0.678573 20 C 0.639367 23 O -0.678386 Electronic spatial extent (au): = 1462.9387 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= -66.0585 YY= -66.2586 ZZ= -61.0978 XY= -0.0008 XZ= 2.5913 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0008 XZ= 2.5913 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3446 YYY= 0.0025 ZZZ= -4.5866 XYY= -4.5874 XXY= -0.0040 XXZ= 2.3255 XZZ= 4.2953 YZZ= -0.0014 YYZ= -4.6289 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4019 YYYY= -454.0310 ZZZZ= -400.8075 XXXY= -0.0095 XXXZ= 25.2337 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= -1.4102 ZZZY= 0.0058 XXYY= -270.3245 XXZZ= -230.4656 YYZZ= -137.0200 XXYZ= -0.0057 YYXZ= 2.4751 ZZXY= 0.0015 N-N= 6.505224669328D+02 E-N=-2.466013507593D+03 KE= 4.958562843025D+02 Exact polarizability: 121.195 -0.003 96.577 6.400 -0.002 86.091 Approx polarizability: 204.024 -0.017 180.115 8.212 0.003 127.239 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 --- -528.9594 -6.1493 -0.0009 -0.0009 -0.0006 2.3779 Low frequencies --- 12.7614 98.5128 123.2366 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5929140 5.1139877 9.0118172 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 -- -528.9593 98.5071 123.2322 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0868 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 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1217 172.9534 199.8683 Red. masses -- 4.5111 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4464 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 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3133 278.3906 369.6454 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 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 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8307 539.4909 592.9270 Red. masses -- 4.7183 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 -0.04 0.07 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.03 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.23 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.05 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6489 707.4194 745.6957 Red. masses -- 5.4319 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6187 1.8737 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 -0.02 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 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.03 0.21 -0.07 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 9 6 0.05 0.02 -0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 10 1 0.21 0.00 -0.15 -0.26 0.06 0.19 0.14 0.22 0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 14 1 0.09 0.04 -0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9366 811.9938 834.9601 Red. masses -- 1.2026 1.8131 1.4820 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7145 0.0035 19.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 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 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.02 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.01 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1821 855.6421 875.7952 Red. masses -- 2.2422 1.4326 3.2582 Frc consts -- 0.9326 0.6179 1.4724 IR Inten -- 0.0202 0.2021 20.3054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.01 -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 0.02 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8139 948.4748 961.8778 Red. masses -- 2.2220 3.1704 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6388 48.5537 1.5856 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 -0.02 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 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 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.04 -0.11 -0.24 -0.09 0.19 6 1 -0.22 -0.24 -0.07 -0.22 -0.04 0.11 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.11 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.11 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.06 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 -0.05 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.01 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 20 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 21 1 0.00 0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 23 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4817 1006.9241 1012.1113 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8681 19.5912 7.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.00 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 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.52 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.32 0.09 -0.01 -0.04 0.15 -0.03 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.08 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.02 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.12 -0.11 0.01 -0.23 0.01 0.02 -0.49 0.00 0.33 12 1 -0.14 -0.12 0.00 -0.23 -0.01 0.03 0.48 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 20 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 21 1 0.00 0.06 0.00 -0.27 0.00 -0.26 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 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2490 1053.6145 1071.0819 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1587 5.9491 97.2789 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 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 21 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.2413 1111.4624 1158.0948 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6262 6.9876 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 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.59 0.11 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 21 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 34 35 36 A A A Frequencies -- 1184.5116 1184.7501 1206.1409 Red. masses -- 1.1413 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5766 IR Inten -- 47.0126 0.1598 208.1163 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 0.02 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 0.03 0.02 0.00 -0.01 0.00 5 1 -0.16 0.36 -0.15 -0.17 0.38 -0.15 -0.10 0.23 -0.09 6 1 -0.18 -0.40 -0.16 0.15 0.34 0.14 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 -0.01 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 11 1 0.20 0.02 0.39 -0.28 -0.05 -0.43 0.10 0.00 0.18 12 1 0.17 -0.02 0.34 0.30 -0.05 0.48 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.29 -0.19 0.01 -0.04 0.03 0.02 -0.01 0.02 15 1 0.02 -0.02 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.02 -0.08 -0.05 0.02 0.01 0.02 18 1 0.02 0.03 0.05 0.00 -0.10 -0.04 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 21 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 22 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 37 38 39 A A A Frequencies -- 1207.9797 1236.3021 1298.8930 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1230 3.1930 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 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.71 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 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2525 1318.6885 1371.3455 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 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 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.19 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4334 1453.8156 1464.4729 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7758 81.0200 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -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 0.04 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 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 20 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 23 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 46 47 48 A A A Frequencies -- 1482.7932 1521.1302 1540.2692 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0711 1.3316 6.2182 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 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5590 1583.0276 1601.6571 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0926 7.1365 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 0.16 -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 -0.15 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.04 -0.09 0.00 -0.68 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 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3637 3021.0005 3036.2971 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5676 106.8303 72.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.02 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2313 3069.1620 3087.4367 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3251 7.6706 35.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4979 3159.2629 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9093 5.8050 49.5668 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 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 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 3290.8763 3307.6180 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7639 0.0868 1.5908 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 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.44 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.17 -0.43 0.52 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 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 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864301782.120861902.47726 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 -0.00006 Z -0.01598 0.00006 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 509181.2 (Joules/Mol) 121.69723 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.30 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.64 1383.93 1384.79 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.01 1778.76 1868.81 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.56 2216.10 2243.85 2277.62 2304.42 4341.31 4346.54 4368.55 4404.42 4415.83 4442.13 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 0.431515D-73 -73.365004 -168.929164 Total V=0 0.691161D+16 15.839579 36.471979 Vib (Bot) 0.913603D-87 -87.039243 -200.415263 Vib (Bot) 1 0.208398D+01 0.318893 0.734278 Vib (Bot) 2 0.165706D+01 0.219337 0.505042 Vib (Bot) 3 0.150678D+01 0.178050 0.409975 Vib (Bot) 4 0.116407D+01 0.065980 0.151925 Vib (Bot) 5 0.997684D+00 -0.001007 -0.002319 Vib (Bot) 6 0.800990D+00 -0.096373 -0.221906 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492643D+00 -0.307468 -0.707971 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293816D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379099 Vib (V=0) 0.146332D+03 2.165340 4.985880 Vib (V=0) 1 0.264312D+01 0.422117 0.971960 Vib (V=0) 2 0.223085D+01 0.348470 0.802381 Vib (V=0) 3 0.208757D+01 0.319642 0.736002 Vib (V=0) 4 0.176691D+01 0.247215 0.569233 Vib (V=0) 5 0.161596D+01 0.208431 0.479931 Vib (V=0) 6 0.144424D+01 0.159639 0.367582 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 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 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010461 -0.000013443 -0.000005670 2 6 -0.000023102 -0.000006519 -0.000005051 3 6 -0.000002756 0.000012033 0.000000458 4 6 -0.000006386 0.000010798 -0.000001955 5 1 0.000000178 -0.000001213 -0.000000634 6 1 -0.000000527 0.000000600 -0.000001423 7 6 0.000018034 0.000032861 0.000020391 8 1 -0.000006490 0.000001947 -0.000004949 9 6 -0.000011814 -0.000030444 0.000010083 10 1 0.000000827 -0.000002062 0.000001387 11 1 -0.000000026 0.000000099 -0.000005560 12 1 0.000005627 0.000000873 -0.000002109 13 6 0.000006786 -0.000006716 0.000008910 14 1 -0.000011072 -0.000005645 -0.000008483 15 1 -0.000003350 0.000001200 0.000001533 16 6 0.000007299 0.000005197 0.000015357 17 1 -0.000008118 0.000005202 -0.000010476 18 1 -0.000003789 -0.000001576 0.000000898 19 8 -0.000018105 -0.000054167 0.000016569 20 6 0.000046334 -0.000000755 -0.000040366 21 1 0.000001069 -0.000001151 -0.000003510 22 1 0.000010539 0.000000011 -0.000004036 23 8 -0.000011620 0.000052871 0.000018637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054167 RMS 0.000015255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045811 RMS 0.000006337 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 --- 0.18374 0.18739 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 --- 0.41327 0.41738 0.43944 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56554 0.56522 0.16959 -0.16957 -0.14498 D63 D54 D56 R13 D33 1 0.14493 0.11839 -0.11837 -0.11437 0.11054 Angle between quadratic step and forces= 81.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028812 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00001 0.00000 0.00000 0.00000 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37623 -0.00001 0.00000 -0.00032 -0.00032 4.37591 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86316 R7 2.62037 0.00000 0.00000 -0.00008 -0.00008 2.62029 R8 4.37503 -0.00001 0.00000 0.00085 0.00085 4.37588 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R13 2.62524 0.00001 0.00000 0.00001 0.00001 2.62525 R14 2.63217 -0.00001 0.00000 0.00003 0.00003 2.63220 R15 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R16 2.63230 -0.00002 0.00000 -0.00010 -0.00010 2.63220 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44367 -0.00001 0.00000 -0.00252 -0.00252 4.44115 R21 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44360 0.00000 0.00000 -0.00244 -0.00244 4.44116 R24 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.69195 -0.00005 0.00000 -0.00015 -0.00015 2.69179 A1 2.06745 0.00000 0.00000 -0.00003 -0.00003 2.06741 A2 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72724 0.00000 0.00000 0.00009 0.00009 1.72733 A5 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A6 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A8 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A9 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A10 1.72749 0.00000 0.00000 -0.00015 -0.00015 1.72734 A11 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09861 0.00000 0.00000 0.00016 0.00016 2.09877 A13 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A14 1.63603 0.00000 0.00000 -0.00025 -0.00025 1.63579 A15 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A16 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A17 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A19 1.54397 0.00000 0.00000 0.00017 0.00017 1.54413 A20 1.86418 0.00000 0.00000 0.00011 0.00011 1.86429 A21 1.86552 0.00001 0.00000 0.00006 0.00006 1.86557 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99459 0.00000 0.00000 -0.00007 -0.00007 1.99452 A24 1.90240 -0.00001 0.00000 -0.00012 -0.00012 1.90228 A25 1.86445 0.00000 0.00000 -0.00015 -0.00015 1.86430 A26 1.54437 0.00000 0.00000 -0.00023 -0.00023 1.54414 A27 1.86559 0.00001 0.00000 -0.00002 -0.00002 1.86557 A28 2.21834 0.00000 0.00000 0.00019 0.00019 2.21853 A29 1.90226 -0.00001 0.00000 0.00001 0.00001 1.90228 A30 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A34 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A35 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15581 -0.00001 0.00000 -0.00013 -0.00013 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A44 2.15589 -0.00001 0.00000 -0.00021 -0.00021 2.15568 A45 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A47 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A48 1.87431 0.00001 0.00000 0.00001 0.00000 1.87432 A49 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A50 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A51 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A52 1.05483 0.00001 0.00000 0.00070 0.00070 1.05553 A53 1.82355 0.00000 0.00000 0.00044 0.00044 1.82399 A54 1.82349 0.00000 0.00000 0.00049 0.00049 1.82398 A55 1.86547 0.00001 0.00000 -0.00003 -0.00003 1.86544 D1 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D2 -2.99621 0.00000 0.00000 -0.00009 -0.00009 -2.99629 D3 0.60091 0.00000 0.00000 0.00001 0.00001 0.60092 D4 1.76010 0.00000 0.00000 -0.00016 -0.00016 1.75993 D5 -0.09734 0.00000 0.00000 -0.00019 -0.00019 -0.09753 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D8 2.90013 0.00000 0.00000 -0.00010 -0.00010 2.90002 D9 -2.89996 0.00000 0.00000 -0.00007 -0.00007 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25618 0.00000 0.00000 -0.00004 -0.00004 -1.25622 D12 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D13 3.02082 -0.00001 0.00000 -0.00002 -0.00002 3.02080 D14 0.87111 0.00000 0.00000 -0.00009 -0.00009 0.87102 D15 3.11377 0.00000 0.00000 -0.00002 -0.00002 3.11376 D16 -1.13507 -0.00001 0.00000 -0.00007 -0.00007 -1.13514 D17 2.90780 0.00000 0.00000 -0.00009 -0.00009 2.90771 D18 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D19 0.90162 -0.00001 0.00000 -0.00008 -0.00008 0.90154 D20 -0.56912 0.00000 0.00000 -0.00008 -0.00008 -0.56920 D21 -2.74999 0.00000 0.00000 -0.00004 -0.00004 -2.75003 D22 1.53603 0.00000 0.00000 -0.00004 -0.00004 1.53598 D23 1.22216 0.00000 0.00000 0.00003 0.00003 1.22219 D24 -0.95872 0.00000 0.00000 0.00008 0.00008 -0.95864 D25 -2.95589 0.00000 0.00000 0.00007 0.00007 -2.95581 D26 3.01198 0.00000 0.00000 0.00003 0.00003 3.01200 D27 0.83110 0.00000 0.00000 0.00007 0.00008 0.83118 D28 -1.16607 0.00000 0.00000 0.00007 0.00007 -1.16600 D29 1.13882 0.00000 0.00000 0.00002 0.00002 1.13883 D30 -1.75988 0.00000 0.00000 -0.00005 -0.00005 -1.75992 D31 2.99642 0.00000 0.00000 -0.00012 -0.00012 2.99630 D32 0.09772 0.00000 0.00000 -0.00018 -0.00018 0.09754 D33 -0.60129 0.00000 0.00000 0.00036 0.00036 -0.60093 D34 2.78320 0.00000 0.00000 0.00029 0.00029 2.78350 D35 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D36 1.25612 0.00000 0.00000 0.00009 0.00009 1.25621 D37 -3.02088 0.00000 0.00000 0.00007 0.00007 -3.02080 D38 -3.11384 0.00000 0.00000 0.00008 0.00008 -3.11376 D39 -0.87120 0.00000 0.00000 0.00017 0.00017 -0.87103 D40 1.13499 0.00001 0.00000 0.00015 0.00015 1.13514 D41 1.13265 0.00000 0.00000 0.00009 0.00009 1.13274 D42 -2.90789 0.00000 0.00000 0.00017 0.00017 -2.90771 D43 -0.90171 0.00001 0.00000 0.00016 0.00016 -0.90155 D44 2.75051 0.00000 0.00000 -0.00047 -0.00047 2.75004 D45 -1.53549 0.00000 0.00000 -0.00047 -0.00047 -1.53597 D46 0.56964 0.00000 0.00000 -0.00042 -0.00042 0.56921 D47 0.95882 0.00000 0.00000 -0.00017 -0.00017 0.95864 D48 2.95599 0.00000 0.00000 -0.00018 -0.00018 2.95582 D49 -1.22206 0.00000 0.00000 -0.00013 -0.00013 -1.22219 D50 -0.83114 0.00000 0.00000 -0.00003 -0.00003 -0.83117 D51 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D52 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76613 0.00000 0.00000 0.00035 0.00035 -1.76579 D55 2.00986 0.00000 0.00000 -0.00010 -0.00010 2.00976 D56 1.76548 0.00000 0.00000 0.00030 0.00030 1.76578 D57 -0.00066 0.00000 0.00000 0.00065 0.00065 -0.00001 D58 -2.50786 0.00001 0.00000 0.00021 0.00021 -2.50765 D59 -2.00968 -0.00001 0.00000 -0.00007 -0.00007 -2.00976 D60 2.50736 0.00000 0.00000 0.00028 0.00028 2.50764 D61 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D62 -1.91049 0.00000 0.00000 0.00048 0.00048 -1.91000 D63 2.69551 -0.00001 0.00000 0.00029 0.00029 2.69580 D64 0.09834 0.00000 0.00000 0.00059 0.00059 0.09892 D65 1.91051 0.00000 0.00000 -0.00050 -0.00050 1.91001 D66 -0.09861 0.00000 0.00000 -0.00032 -0.00032 -0.09893 D67 -2.69503 0.00000 0.00000 -0.00076 -0.00076 -2.69579 D68 -1.77048 0.00000 0.00000 -0.00075 -0.00075 -1.77123 D69 2.49304 0.00000 0.00000 -0.00080 -0.00080 2.49224 D70 0.42115 0.00000 0.00000 -0.00083 -0.00083 0.42032 D71 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D72 2.15984 -0.00001 0.00000 0.00014 0.00014 2.15998 D73 -2.08940 0.00000 0.00000 0.00021 0.00021 -2.08919 D74 -2.16041 0.00001 0.00000 0.00041 0.00041 -2.16000 D75 -0.00029 0.00000 0.00000 0.00028 0.00028 -0.00001 D76 2.03365 0.00000 0.00000 0.00035 0.00035 2.03400 D77 2.08880 0.00000 0.00000 0.00037 0.00037 2.08917 D78 -2.03426 0.00000 0.00000 0.00024 0.00024 -2.03402 D79 -0.00032 0.00000 0.00000 0.00031 0.00031 -0.00001 D80 -0.45511 0.00000 0.00000 0.00068 0.00068 -0.45443 D81 1.26663 0.00000 0.00000 0.00114 0.00114 1.26776 D82 1.77090 0.00000 0.00000 0.00035 0.00035 1.77125 D83 -0.42073 0.00000 0.00000 0.00042 0.00042 -0.42031 D84 -2.49259 0.00000 0.00000 0.00036 0.00036 -2.49223 D85 0.45492 0.00000 0.00000 -0.00050 -0.00050 0.45442 D86 -1.26691 0.00000 0.00000 -0.00087 -0.00087 -1.26778 D87 -2.24013 0.00000 0.00000 -0.00078 -0.00078 -2.24092 D88 1.92802 0.00000 0.00000 -0.00082 -0.00082 1.92720 D89 -0.15760 0.00000 0.00000 -0.00079 -0.00079 -0.15839 D90 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D91 -0.48277 0.00000 0.00000 0.00045 0.00045 -0.48232 D92 2.59498 0.00000 0.00000 -0.00046 -0.00046 2.59452 D93 -2.59494 0.00000 0.00000 0.00041 0.00041 -2.59452 D94 0.48275 0.00000 0.00000 -0.00043 -0.00043 0.48232 D95 1.57602 0.00001 0.00000 0.00044 0.00044 1.57646 D96 0.15771 0.00000 0.00000 0.00068 0.00068 0.15839 D97 2.24021 0.00000 0.00000 0.00070 0.00070 2.24092 D98 -1.92789 0.00000 0.00000 0.00069 0.00069 -1.92720 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:23:47 2018.