Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04334 0.387 0. C -2.04365 -1.02095 -0.00041 C -2.43425 -1.67325 -1.16204 C -3.52456 -1.08734 -2.02708 C -3.52418 0.45523 -2.02665 C -2.43349 1.04012 -1.16136 H -1.5814 0.93208 0.81787 H -1.58189 -1.5667 0.81713 H -2.28 -2.74661 -1.2645 H -3.4621 -1.47278 -3.06153 H -3.46161 0.8412 -3.06089 H -2.27901 2.11354 -1.263 H -4.49761 0.821 -1.63472 H -4.49821 -1.45283 -1.63544 C 0.96071 -0.31671 -1.12461 C -0.82078 -1.01593 -2.40875 C -0.82076 0.38342 -2.40833 H 2.00625 -0.31674 -1.45718 H -1.14837 -1.73044 -3.13947 H -1.14789 1.09823 -3.13901 H 0.79446 -0.31697 -0.03941 O 0.30604 0.84774 -1.6963 O 0.3058 -1.48078 -1.69685 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1423 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1418 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0425 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0441 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1466 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8894 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0092 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1238 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5194 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5131 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2422 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.1034 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8095 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0933 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6438 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4168 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2085 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3405 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8086 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4161 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2096 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0936 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6432 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3414 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0046 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1193 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5377 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5099 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2492 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.108 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3549 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0662 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0658 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7154 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.713 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4982 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8582 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8258 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9214 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7575 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2195 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5794 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.8654 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8596 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.9206 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7447 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2156 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5726 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1299 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0093 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1135 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1253 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4362 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0667 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.1071 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5322 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0351 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.9246 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4204 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0485 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.1045 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5413 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0103 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.9338 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7069 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.3067 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8437 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6819 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.0821 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.7675 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -68.1078 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.4921 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.3416 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.2679 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 169.263 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 57.6612 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.9777 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -69.4915 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 178.9068 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.2816 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 47.2492 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.3525 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0049 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.973 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6459 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.964 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0041 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.3852 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6561 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3757 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0054 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7182 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.7034 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 68.1213 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3166 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.1049 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -56.4772 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8329 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.7456 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -171.3277 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.2517 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -169.2774 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -57.6754 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -63.994 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 69.4769 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -178.9211 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 179.2664 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -47.2627 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 64.3393 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6456 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2313 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7451 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6401 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2387 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7393 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0091 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -103.5848 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 110.0182 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 103.554 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0399 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4369 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -109.9992 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.4069 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0099 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -108.4053 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.5187 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.1988 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 108.3957 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5345 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043344 0.386997 0.000000 2 6 0 -2.043646 -1.020951 -0.000411 3 6 0 -2.434249 -1.673252 -1.162042 4 6 0 -3.524556 -1.087336 -2.027080 5 6 0 -3.524183 0.455229 -2.026651 6 6 0 -2.433495 1.040125 -1.161361 7 1 0 -1.581403 0.932084 0.817871 8 1 0 -1.581895 -1.566702 0.817133 9 1 0 -2.279997 -2.746610 -1.264502 10 1 0 -3.462096 -1.472781 -3.061531 11 1 0 -3.461610 0.841205 -3.060895 12 1 0 -2.279008 2.113545 -1.263003 13 1 0 -4.497610 0.820997 -1.634717 14 1 0 -4.498207 -1.452832 -1.635437 15 6 0 0.960713 -0.316706 -1.124608 16 6 0 -0.820785 -1.015926 -2.408753 17 6 0 -0.820762 0.383425 -2.408331 18 1 0 2.006251 -0.316735 -1.457175 19 1 0 -1.148374 -1.730443 -3.139473 20 1 0 -1.147892 1.098232 -3.139013 21 1 0 0.794462 -0.316971 -0.039413 22 8 0 0.306041 0.847742 -1.696295 23 8 0 0.305802 -1.480780 -1.696851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407948 0.000000 3 C 2.397452 1.388328 0.000000 4 C 2.911477 2.510954 1.510085 0.000000 5 C 2.510947 2.911485 2.542821 1.542565 0.000000 6 C 1.388364 2.397461 2.713377 2.542828 1.510109 7 H 1.086012 2.167395 3.381594 3.993451 3.477512 8 H 2.167390 1.086019 2.157543 3.477538 3.993469 9 H 3.387398 2.152135 1.089215 2.209896 3.518614 10 H 3.852870 3.403910 2.169036 1.105693 2.189076 11 H 3.403948 3.852896 3.314153 2.189065 1.105691 12 H 2.152134 3.387418 3.791322 3.518642 2.209894 13 H 2.980617 3.476445 3.271415 2.177732 1.111287 14 H 3.476489 2.980722 2.128993 1.111291 2.177721 15 C 3.283946 3.284197 3.656144 4.639608 4.639381 16 C 3.043835 2.701023 2.142343 2.731511 3.101396 17 C 2.700885 3.043977 2.895945 3.101450 2.731176 18 H 4.360942 4.361164 4.652449 5.613238 5.613014 19 H 3.891120 3.340449 2.359445 2.701341 3.414675 20 H 3.340822 3.891547 3.639265 3.414914 2.701400 21 H 2.924084 2.924374 3.677549 4.816451 4.816233 22 O 2.934163 3.448052 3.761652 4.304349 3.864430 23 O 3.447663 2.934154 2.798383 3.864646 4.304147 6 7 8 9 10 6 C 0.000000 7 H 2.157566 0.000000 8 H 3.381598 2.498786 0.000000 9 H 3.791248 4.284519 2.492536 0.000000 10 H 3.314116 4.936612 4.311382 2.499862 0.000000 11 H 2.169059 4.311411 4.936643 4.182781 2.313986 12 H 1.089233 2.492497 4.284525 4.860155 4.182838 13 H 2.129003 3.812059 4.496006 4.216952 2.893010 14 H 3.271486 4.496030 3.812210 2.594592 1.762858 15 C 3.655542 3.434393 3.434779 4.052925 4.964818 16 C 2.895542 3.845047 3.359908 2.536509 2.758869 17 C 2.141751 3.359759 3.845249 3.637971 3.293754 18 H 4.651873 4.427939 4.428283 4.930856 5.814914 19 H 3.638751 4.789273 3.983652 2.414266 2.329329 20 H 2.359504 3.984027 4.789710 4.424733 3.460007 21 H 3.676980 2.817767 2.818257 4.105641 5.346717 22 O 2.797896 3.144931 3.963731 4.448978 4.631150 23 O 3.761045 3.963241 3.144980 2.911290 4.007427 11 12 13 14 15 11 H 0.000000 12 H 2.499962 0.000000 13 H 1.762864 2.594426 0.000000 14 H 2.892934 4.216942 2.273829 0.000000 15 C 4.964565 4.052291 5.598917 5.599244 0.000000 16 C 3.293658 3.637684 4.182399 3.783165 2.304707 17 C 2.758529 2.536055 3.782745 4.182440 2.304730 18 H 5.814658 4.930254 6.605010 6.605336 1.097156 19 H 3.459857 4.424445 4.471188 3.682468 3.241386 20 H 2.329261 2.414477 3.682442 4.471384 3.241310 21 H 5.346482 4.104972 5.643225 5.643564 1.097856 22 O 4.007165 2.910752 4.804120 5.327020 1.453052 23 O 4.630942 4.448442 5.326801 4.804483 1.453079 16 17 18 19 20 16 C 0.000000 17 C 1.399351 0.000000 18 H 3.063740 3.063809 0.000000 19 H 1.073220 2.260605 3.844523 0.000000 20 H 2.260518 1.073247 3.844389 2.828675 0.000000 21 H 2.951497 2.951487 1.865069 3.922102 3.922124 22 O 2.291417 1.411478 2.074584 3.293194 2.063517 23 O 1.411415 2.291421 2.074602 2.063521 3.293078 21 22 23 21 H 0.000000 22 O 2.083355 0.000000 23 O 2.083348 2.328522 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 -0.600070 0.703481 1.452692 2 6 0 -0.600372 -0.704467 1.452281 3 6 0 -0.990975 -1.356768 0.290650 4 6 0 -2.081282 -0.770852 -0.574388 5 6 0 -2.080909 0.771713 -0.573959 6 6 0 -0.990221 1.356609 0.291331 7 1 0 -0.138129 1.248568 2.270563 8 1 0 -0.138621 -1.250218 2.269825 9 1 0 -0.836723 -2.430126 0.188190 10 1 0 -2.018822 -1.156297 -1.608839 11 1 0 -2.018336 1.157689 -1.608203 12 1 0 -0.835734 2.430029 0.189689 13 1 0 -3.054336 1.137481 -0.182025 14 1 0 -3.054933 -1.136348 -0.182745 15 6 0 2.403987 -0.000222 0.328084 16 6 0 0.622489 -0.699442 -0.956061 17 6 0 0.622512 0.699909 -0.955639 18 1 0 3.449525 -0.000252 -0.004483 19 1 0 0.294900 -1.413959 -1.686781 20 1 0 0.295382 1.414716 -1.686321 21 1 0 2.237736 -0.000487 1.413279 22 8 0 1.749315 1.164226 -0.243603 23 8 0 1.749076 -1.164296 -0.244159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533865 1.0814400 0.9942833 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 658.6049645105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485114822 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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 1.18D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17746 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24265 0.24356 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81626 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08625 1.12203 1.14494 1.14722 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23174 1.24550 1.29746 Alpha virt. eigenvalues -- 1.34491 1.37462 1.43123 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54390 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65285 1.65742 1.71051 1.72672 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85415 1.86720 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17238 2.19876 2.24160 Alpha virt. eigenvalues -- 2.24886 2.28817 2.29745 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36715 2.40701 2.41056 2.44797 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54841 2.59473 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68553 2.69545 2.70087 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83977 2.85338 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12535 3.13301 4.01601 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42131 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882713 0.551368 -0.040490 -0.029305 -0.024932 0.527974 2 C 0.551368 4.882512 0.528036 -0.024936 -0.029301 -0.040467 3 C -0.040490 0.528036 5.034184 0.365930 -0.038511 -0.023547 4 C -0.029305 -0.024936 0.365930 5.086007 0.334342 -0.038501 5 C -0.024932 -0.029301 -0.038511 0.334342 5.086120 0.365877 6 C 0.527974 -0.040467 -0.023547 -0.038501 0.365877 5.034203 7 H 0.368953 -0.050669 0.005937 -0.000131 0.005176 -0.050516 8 H -0.050675 0.368950 -0.050519 0.005177 -0.000132 0.005937 9 H 0.006847 -0.036894 0.361980 -0.051171 0.005493 0.000278 10 H 0.000771 0.004049 -0.039158 0.359017 -0.030675 0.002018 11 H 0.004050 0.000771 0.002020 -0.030680 0.359012 -0.039163 12 H -0.036894 0.006847 0.000279 0.005493 -0.051163 0.361980 13 H -0.006290 0.002366 0.002071 -0.035431 0.363278 -0.033018 14 H 0.002365 -0.006290 -0.033033 0.363295 -0.035443 0.002074 15 C -0.000106 -0.000110 0.000365 -0.000034 -0.000034 0.000364 16 C -0.036104 -0.021685 0.159055 -0.025115 -0.012987 -0.012654 17 C -0.021732 -0.036061 -0.012638 -0.012974 -0.025171 0.159127 18 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 19 H 0.001388 0.000166 -0.034832 -0.002549 0.000143 0.002269 20 H 0.000173 0.001386 0.002268 0.000141 -0.002549 -0.034847 21 H -0.000765 -0.000762 0.001402 -0.000039 -0.000039 0.001404 22 O 0.003097 0.002950 -0.000165 0.000256 0.000867 -0.032990 23 O 0.002960 0.003095 -0.032962 0.000864 0.000257 -0.000168 7 8 9 10 11 12 1 C 0.368953 -0.050675 0.006847 0.000771 0.004050 -0.036894 2 C -0.050669 0.368950 -0.036894 0.004049 0.000771 0.006847 3 C 0.005937 -0.050519 0.361980 -0.039158 0.002020 0.000279 4 C -0.000131 0.005177 -0.051171 0.359017 -0.030680 0.005493 5 C 0.005176 -0.000132 0.005493 -0.030675 0.359012 -0.051163 6 C -0.050516 0.005937 0.000278 0.002018 -0.039163 0.361980 7 H 0.612709 -0.007235 -0.000140 0.000015 -0.000175 -0.007365 8 H -0.007235 0.612718 -0.007365 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007365 0.607348 -0.001367 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001367 0.627270 -0.012256 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012256 0.627274 -0.001364 12 H -0.007365 -0.000140 -0.000004 -0.000179 -0.001364 0.607344 13 H -0.000024 0.000005 -0.000119 0.004905 -0.042680 -0.000899 14 H 0.000005 -0.000024 -0.000896 -0.042686 0.004905 -0.000119 15 C -0.000235 -0.000235 -0.000118 -0.000011 -0.000011 -0.000118 16 C 0.000524 0.000658 -0.014484 -0.006428 0.000642 0.001639 17 C 0.000656 0.000524 0.001636 0.000641 -0.006428 -0.014496 18 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 19 H 0.000013 -0.000176 -0.000543 0.008628 -0.000586 -0.000062 20 H -0.000176 0.000013 -0.000062 -0.000586 0.008631 -0.000547 21 H 0.001128 0.001127 -0.000006 -0.000003 -0.000003 -0.000006 22 O 0.000095 -0.000046 -0.000020 -0.000005 0.000187 0.001670 23 O -0.000046 0.000093 0.001669 0.000186 -0.000005 -0.000020 13 14 15 16 17 18 1 C -0.006290 0.002365 -0.000106 -0.036104 -0.021732 0.000462 2 C 0.002366 -0.006290 -0.000110 -0.021685 -0.036061 0.000462 3 C 0.002071 -0.033033 0.000365 0.159055 -0.012638 -0.000134 4 C -0.035431 0.363295 -0.000034 -0.025115 -0.012974 0.000005 5 C 0.363278 -0.035443 -0.000034 -0.012987 -0.025171 0.000005 6 C -0.033018 0.002074 0.000364 -0.012654 0.159127 -0.000134 7 H -0.000024 0.000005 -0.000235 0.000524 0.000656 -0.000005 8 H 0.000005 -0.000024 -0.000235 0.000658 0.000524 -0.000005 9 H -0.000119 -0.000896 -0.000118 -0.014484 0.001636 0.000001 10 H 0.004905 -0.042686 -0.000011 -0.006428 0.000641 0.000000 11 H -0.042680 0.004905 -0.000011 0.000642 -0.006428 0.000000 12 H -0.000899 -0.000119 -0.000118 0.001639 -0.014496 0.000001 13 H 0.608928 -0.011027 0.000001 0.000493 0.002911 0.000000 14 H -0.011027 0.608937 0.000001 0.002908 0.000493 0.000000 15 C 0.000001 0.000001 4.669259 -0.053336 -0.053345 0.355660 16 C 0.000493 0.002908 -0.053336 4.931965 0.471505 0.004156 17 C 0.002911 0.000493 -0.053345 0.471505 4.932071 0.004160 18 H 0.000000 0.000000 0.355660 0.004156 0.004160 0.620100 19 H 0.000025 -0.000344 0.005553 0.367987 -0.040678 0.000066 20 H -0.000343 0.000025 0.005551 -0.040673 0.367981 0.000066 21 H 0.000002 0.000002 0.361531 0.003752 0.003747 -0.059682 22 O -0.000042 -0.000001 0.250653 -0.036303 0.226582 -0.037549 23 O -0.000001 -0.000042 0.250626 0.226610 -0.036307 -0.037545 19 20 21 22 23 1 C 0.001388 0.000173 -0.000765 0.003097 0.002960 2 C 0.000166 0.001386 -0.000762 0.002950 0.003095 3 C -0.034832 0.002268 0.001402 -0.000165 -0.032962 4 C -0.002549 0.000141 -0.000039 0.000256 0.000864 5 C 0.000143 -0.002549 -0.000039 0.000867 0.000257 6 C 0.002269 -0.034847 0.001404 -0.032990 -0.000168 7 H 0.000013 -0.000176 0.001128 0.000095 -0.000046 8 H -0.000176 0.000013 0.001127 -0.000046 0.000093 9 H -0.000543 -0.000062 -0.000006 -0.000020 0.001669 10 H 0.008628 -0.000586 -0.000003 -0.000005 0.000186 11 H -0.000586 0.008631 -0.000003 0.000187 -0.000005 12 H -0.000062 -0.000547 -0.000006 0.001670 -0.000020 13 H 0.000025 -0.000343 0.000002 -0.000042 -0.000001 14 H -0.000344 0.000025 0.000002 -0.000001 -0.000042 15 C 0.005553 0.005551 0.361531 0.250653 0.250626 16 C 0.367987 -0.040673 0.003752 -0.036303 0.226610 17 C -0.040678 0.367981 0.003747 0.226582 -0.036307 18 H 0.000066 0.000066 -0.059682 -0.037549 -0.037545 19 H 0.562655 -0.001619 -0.000344 0.002058 -0.034807 20 H -0.001619 0.562685 -0.000345 -0.034809 0.002058 21 H -0.000344 -0.000345 0.626082 -0.044657 -0.044656 22 O 0.002058 -0.034809 -0.044657 8.234630 -0.040871 23 O -0.034807 0.002058 -0.044656 -0.040871 8.234562 Mulliken charges: 1 1 C -0.105828 2 C -0.105780 3 C -0.157540 4 C -0.269661 5 C -0.269633 6 C -0.157501 7 H 0.121504 8 H 0.121507 9 H 0.128113 10 H 0.126029 11 H 0.126024 12 H 0.128121 13 H 0.144888 14 H 0.144894 15 C 0.208128 16 C 0.087875 17 C 0.087795 18 H 0.149908 19 H 0.165591 20 H 0.165578 21 H 0.151128 22 O -0.495588 23 O -0.495552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015677 2 C 0.015728 3 C -0.029427 4 C 0.001261 5 C 0.001279 6 C -0.029380 15 C 0.509165 16 C 0.253465 17 C 0.253373 22 O -0.495588 23 O -0.495552 APT charges: 1 1 C -0.497445 2 C -0.497402 3 C -0.482072 4 C -0.945941 5 C -0.945857 6 C -0.482199 7 H 0.489207 8 H 0.489228 9 H 0.466498 10 H 0.407773 11 H 0.407756 12 H 0.466522 13 H 0.558146 14 H 0.558179 15 C -0.524185 16 C -0.353692 17 C -0.353790 18 H 0.634344 19 H 0.483166 20 H 0.483244 21 H 0.304489 22 O -0.333030 23 O -0.332941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008237 2 C -0.008174 3 C -0.015574 4 C 0.020011 5 C 0.020046 6 C -0.015677 15 C 0.414649 16 C 0.129475 17 C 0.129454 22 O -0.333030 23 O -0.332941 Electronic spatial extent (au): = 1410.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= -0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6243 YY= -66.2823 ZZ= -62.7806 XY= -0.0014 XZ= 3.8736 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0619 YY= -1.7199 ZZ= 1.7818 XY= -0.0014 XZ= 3.8736 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3717 YYY= 0.0015 ZZZ= -3.1505 XYY= -4.3875 XXY= -0.0040 XXZ= 2.3015 XZZ= 9.8005 YZZ= -0.0019 YYZ= -2.9591 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7110 YYYY= -455.1794 ZZZZ= -374.1943 XXXY= -0.0168 XXXZ= 9.5844 YYYX= 0.0025 YYYZ= 0.0000 ZZZX= 10.5915 ZZZY= 0.0015 XXYY= -266.3804 XXZZ= -239.5860 YYZZ= -133.2992 XXYZ= -0.0001 YYXZ= 2.6232 ZZXY= 0.0014 N-N= 6.586049645105D+02 E-N=-2.482279026763D+03 KE= 4.957891735656D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.013 173.591 -16.424 0.008 165.684 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 -0.004982539 -0.015250455 0.013695561 2 6 -0.004972579 0.015251101 0.013706231 3 6 0.011022335 0.001658581 -0.018250789 4 6 -0.014046208 -0.008916279 -0.000108338 5 6 -0.014044612 0.008925365 -0.000097772 6 6 0.011011789 -0.001643440 -0.018254396 7 1 0.001479690 0.000388101 -0.000141330 8 1 0.001478221 -0.000387986 -0.000144180 9 1 -0.001652871 -0.000161395 0.003610444 10 1 0.000765134 -0.000224991 0.004953932 11 1 0.000765458 0.000223234 0.004953845 12 1 -0.001648840 0.000147673 0.003605292 13 1 0.005670207 -0.002519439 -0.003752532 14 1 0.005672004 0.002516714 -0.003751631 15 6 -0.022872361 0.000009846 -0.021291397 16 6 0.004287008 -0.014628124 0.020467303 17 6 0.004291371 0.014620044 0.020479249 18 1 0.000565141 -0.000002619 0.007631415 19 1 0.000371714 0.003911861 -0.011778810 20 1 0.000360454 -0.003911229 -0.011762492 21 1 0.008495417 -0.000000943 -0.002827147 22 8 0.003992478 -0.018080326 -0.000476996 23 8 0.003991590 0.018074706 -0.000465460 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872361 RMS 0.009295521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478921 RMS 0.003591123 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32740 0.33970 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37419 0.38794 0.39132 Eigenvalues --- 0.41545 0.41728 0.43885 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.55199 -0.55172 0.18635 -0.18632 0.14237 D79 R21 D5 D11 D8 1 -0.14233 0.13194 0.12186 -0.12183 0.12041 RFO step: Lambda0=4.215582057D-03 Lambda=-1.19697893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931508 RMS(Int)= 0.00049645 Iteration 2 RMS(Cart)= 0.00048847 RMS(Int)= 0.00016073 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66064 -0.01156 0.00000 0.00280 0.00251 2.66315 R2 2.62363 0.01191 0.00000 -0.00453 -0.00467 2.61896 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 2.62356 0.01191 0.00000 -0.00451 -0.00464 2.61892 R5 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85365 0.00361 0.00000 0.00565 0.00561 2.85925 R7 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R8 4.04844 0.00085 0.00000 0.18351 0.18363 4.23207 R9 2.91503 0.00338 0.00000 0.01878 0.01866 2.93369 R10 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R11 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R12 2.85369 0.00361 0.00000 0.00563 0.00559 2.85928 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.05835 -0.00042 0.00000 -0.00076 -0.00076 2.05760 R16 4.04732 0.00084 0.00000 0.18371 0.18383 4.23116 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R19 2.74587 -0.01548 0.00000 -0.04369 -0.04348 2.70239 R20 2.74592 -0.01548 0.00000 -0.04370 -0.04349 2.70243 R21 2.64439 0.00247 0.00000 -0.02293 -0.02277 2.62162 R22 2.02809 0.00530 0.00000 0.00888 0.00888 2.03697 R23 2.66719 -0.00893 0.00000 -0.03074 -0.03082 2.63636 R24 2.02814 0.00529 0.00000 0.00886 0.00886 2.03700 R25 2.66731 -0.00892 0.00000 -0.03078 -0.03086 2.63645 A1 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06503 A2 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A3 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A4 2.06026 -0.00030 0.00000 0.00496 0.00480 2.06506 A5 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A6 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A7 2.09456 0.00006 0.00000 0.00583 0.00598 2.10053 A8 2.09656 -0.00076 0.00000 -0.00752 -0.00767 2.08889 A9 1.70203 0.00253 0.00000 0.00327 0.00329 1.70532 A10 2.01608 -0.00078 0.00000 0.00426 0.00425 2.02033 A11 1.66229 0.00101 0.00000 -0.01267 -0.01283 1.64946 A12 1.71223 0.00001 0.00000 0.00312 0.00331 1.71553 A13 1.96890 -0.00150 0.00000 -0.00031 -0.00051 1.96839 A14 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A15 1.87874 0.00169 0.00000 0.00320 0.00325 1.88199 A16 1.92714 0.00171 0.00000 0.00918 0.00917 1.93631 A17 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A18 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A19 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A20 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A21 1.90607 0.00023 0.00000 -0.00331 -0.00317 1.90289 A22 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A23 1.87873 0.00169 0.00000 0.00320 0.00326 1.88198 A24 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A25 2.09447 0.00006 0.00000 0.00586 0.00600 2.10048 A26 2.09648 -0.00076 0.00000 -0.00750 -0.00765 2.08883 A27 1.70235 0.00253 0.00000 0.00320 0.00322 1.70557 A28 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02029 A29 1.66241 0.00101 0.00000 -0.01269 -0.01286 1.64956 A30 1.71231 0.00002 0.00000 0.00306 0.00325 1.71556 A31 2.03078 -0.00764 0.00000 -0.07379 -0.07370 1.95707 A32 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A33 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A34 1.89744 0.00171 0.00000 0.01533 0.01503 1.91247 A35 1.89740 0.00171 0.00000 0.01534 0.01503 1.91243 A36 1.85875 0.00363 0.00000 0.01215 0.01206 1.87080 A37 1.88248 -0.00062 0.00000 -0.00886 -0.00864 1.87384 A38 1.53285 0.00226 0.00000 0.00141 0.00058 1.53343 A39 1.77886 0.00558 0.00000 0.01672 0.01664 1.79550 A40 2.29960 -0.00319 0.00000 -0.03813 -0.03822 2.26139 A41 1.90624 -0.00306 0.00000 -0.00137 -0.00145 1.90479 A42 1.94743 0.00302 0.00000 0.03832 0.03845 1.98587 A43 1.88261 -0.00061 0.00000 -0.00884 -0.00863 1.87398 A44 1.53344 0.00225 0.00000 0.00124 0.00040 1.53384 A45 1.77885 0.00558 0.00000 0.01672 0.01664 1.79549 A46 2.29938 -0.00319 0.00000 -0.03807 -0.03816 2.26122 A47 1.90617 -0.00307 0.00000 -0.00136 -0.00144 1.90473 A48 1.94731 0.00302 0.00000 0.03835 0.03848 1.98579 A49 1.86976 0.00120 0.00000 -0.00280 -0.00280 1.86696 A50 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 D1 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D2 2.95159 -0.00154 0.00000 -0.02830 -0.02843 2.92316 D3 -2.95179 0.00155 0.00000 0.02836 0.02849 -2.92331 D4 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 0.61848 0.00355 0.00000 -0.01815 -0.01811 0.60036 D6 -2.95077 -0.00061 0.00000 -0.01011 -0.01006 -2.96083 D7 -1.13633 0.00079 0.00000 -0.00655 -0.00635 -1.14268 D8 -2.71455 0.00202 0.00000 -0.04607 -0.04608 -2.76063 D9 -0.00061 -0.00214 0.00000 -0.03803 -0.03803 -0.03864 D10 1.81383 -0.00074 0.00000 -0.03448 -0.03432 1.77951 D11 -0.61820 -0.00355 0.00000 0.01810 0.01807 -0.60013 D12 2.95045 0.00061 0.00000 0.01024 0.01019 2.96064 D13 1.13629 -0.00079 0.00000 0.00657 0.00636 1.14265 D14 2.71471 -0.00202 0.00000 0.04604 0.04605 2.76076 D15 0.00018 0.00214 0.00000 0.03817 0.03817 0.03835 D16 -1.81399 0.00074 0.00000 0.03450 0.03434 -1.77964 D17 0.58830 0.00301 0.00000 -0.01884 -0.01876 0.56954 D18 2.76297 0.00298 0.00000 -0.01340 -0.01344 2.74953 D19 -1.51571 0.00251 0.00000 -0.01668 -0.01668 -1.53239 D20 -2.96151 -0.00097 0.00000 -0.01413 -0.01401 -2.97552 D21 -0.78683 -0.00100 0.00000 -0.00870 -0.00869 -0.79553 D22 1.21767 -0.00147 0.00000 -0.01197 -0.01193 1.20574 D23 -1.18871 -0.00059 0.00000 -0.01622 -0.01602 -1.20472 D24 0.98597 -0.00063 0.00000 -0.01078 -0.01070 0.97527 D25 2.99048 -0.00109 0.00000 -0.01405 -0.01394 2.97654 D26 -0.99951 0.00063 0.00000 0.00384 0.00373 -0.99578 D27 2.95420 0.00331 0.00000 0.04672 0.04666 3.00086 D28 1.00638 -0.00049 0.00000 0.00650 0.00626 1.01264 D29 1.11662 0.00138 0.00000 0.00777 0.00778 1.12440 D30 -1.21286 0.00406 0.00000 0.05065 0.05071 -1.16214 D31 3.12251 0.00025 0.00000 0.01043 0.01031 3.13283 D32 -3.12905 0.00079 0.00000 0.01008 0.01006 -3.11899 D33 0.82465 0.00347 0.00000 0.05295 0.05300 0.87765 D34 -1.12316 -0.00034 0.00000 0.01274 0.01260 -1.11057 D35 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D36 2.18119 -0.00176 0.00000 -0.00414 -0.00421 2.17698 D37 -2.08821 -0.00132 0.00000 -0.00158 -0.00162 -2.08983 D38 -2.18103 0.00176 0.00000 0.00412 0.00419 -2.17684 D39 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D40 2.01385 0.00044 0.00000 0.00255 0.00258 2.01643 D41 2.08839 0.00132 0.00000 0.00156 0.00160 2.08999 D42 -2.01369 -0.00044 0.00000 -0.00257 -0.00260 -2.01629 D43 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D44 -0.58849 -0.00301 0.00000 0.01886 0.01878 -0.56971 D45 2.96188 0.00097 0.00000 0.01399 0.01387 2.97575 D46 1.18894 0.00059 0.00000 0.01615 0.01595 1.20489 D47 -2.76315 -0.00298 0.00000 0.01342 0.01346 -2.74968 D48 0.78723 0.00100 0.00000 0.00856 0.00855 0.79578 D49 -0.98571 0.00062 0.00000 0.01071 0.01063 -0.97508 D50 1.51552 -0.00251 0.00000 0.01669 0.01670 1.53222 D51 -1.21729 0.00147 0.00000 0.01183 0.01179 -1.20550 D52 -2.99023 0.00109 0.00000 0.01398 0.01387 -2.97636 D53 0.99923 -0.00063 0.00000 -0.00378 -0.00367 0.99556 D54 -2.95445 -0.00331 0.00000 -0.04668 -0.04662 -3.00107 D55 -1.00663 0.00050 0.00000 -0.00646 -0.00622 -1.01285 D56 -1.11691 -0.00138 0.00000 -0.00772 -0.00773 -1.12463 D57 1.21260 -0.00406 0.00000 -0.05061 -0.05068 1.16192 D58 -3.12276 -0.00025 0.00000 -0.01040 -0.01028 -3.13304 D59 3.12879 -0.00079 0.00000 -0.01003 -0.01001 3.11878 D60 -0.82489 -0.00347 0.00000 -0.05292 -0.05296 -0.87785 D61 1.12293 0.00034 0.00000 -0.01271 -0.01256 1.11037 D62 2.17548 0.00393 0.00000 0.01703 0.01730 2.19278 D63 -1.88899 -0.00396 0.00000 -0.05223 -0.05245 -1.94144 D64 0.15263 0.00084 0.00000 -0.02009 -0.02009 0.13254 D65 -2.17538 -0.00393 0.00000 -0.01704 -0.01731 -2.19269 D66 1.88912 0.00396 0.00000 0.05221 0.05244 1.94156 D67 -0.15253 -0.00083 0.00000 0.02008 0.02008 -0.13245 D68 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D69 -1.80790 -0.00091 0.00000 0.02782 0.02749 -1.78041 D70 1.92018 0.00473 0.00000 0.01438 0.01433 1.93451 D71 1.80736 0.00091 0.00000 -0.02765 -0.02732 1.78004 D72 -0.00070 0.00000 0.00000 0.00020 0.00020 -0.00050 D73 -2.55581 0.00564 0.00000 -0.01323 -0.01296 -2.56876 D74 -1.91985 -0.00473 0.00000 -0.01444 -0.01439 -1.93423 D75 2.55528 -0.00564 0.00000 0.01342 0.01314 2.56842 D76 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D77 -1.89203 -0.00059 0.00000 -0.01089 -0.01097 -1.90300 D78 0.09632 0.00018 0.00000 -0.01345 -0.01336 0.08296 D79 2.77854 -0.00602 0.00000 -0.02794 -0.02803 2.75051 D80 1.89186 0.00060 0.00000 0.01094 0.01102 1.90288 D81 -0.09660 -0.00019 0.00000 0.01349 0.01339 -0.08321 D82 -2.77809 0.00602 0.00000 0.02782 0.02790 -2.75019 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190932 0.001800 NO RMS Displacement 0.039271 0.001200 NO Predicted change in Energy=-4.005601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099781 0.387689 0.033160 2 6 0 -2.100059 -1.021587 0.032744 3 6 0 -2.475861 -1.678607 -1.128175 4 6 0 -3.541949 -1.092267 -2.027613 5 6 0 -3.541612 0.460173 -2.027165 6 6 0 -2.475187 1.045517 -1.127457 7 1 0 -1.622793 0.931148 0.844806 8 1 0 -1.623264 -1.565709 0.844063 9 1 0 -2.324352 -2.753534 -1.212561 10 1 0 -3.444838 -1.485273 -3.050748 11 1 0 -3.444393 0.853713 -3.050084 12 1 0 -2.323392 2.120468 -1.211090 13 1 0 -4.519881 0.819580 -1.668926 14 1 0 -4.520411 -1.451440 -1.669659 15 6 0 0.998493 -0.316732 -1.174229 16 6 0 -0.770881 -1.009919 -2.417100 17 6 0 -0.770846 0.377382 -2.416675 18 1 0 2.050302 -0.316758 -1.490665 19 1 0 -1.123537 -1.696305 -3.169709 20 1 0 -1.123144 1.064120 -3.169150 21 1 0 0.895499 -0.317016 -0.082248 22 8 0 0.346139 0.834413 -1.716742 23 8 0 0.345914 -1.467504 -1.717315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409276 0.000000 3 C 2.399940 1.385870 0.000000 4 C 2.918374 2.515774 1.513053 0.000000 5 C 2.515765 2.918375 2.553113 1.552440 0.000000 6 C 1.385893 2.399939 2.724124 2.553112 1.513065 7 H 1.087030 2.168041 3.381006 4.003518 3.485958 8 H 2.168039 1.087033 2.151602 3.485975 4.003524 9 H 3.386670 2.144932 1.088827 2.215099 3.531744 10 H 3.850670 3.395786 2.161616 1.100314 2.200420 11 H 3.395814 3.850690 3.323316 2.200409 1.100313 12 H 2.144921 3.386667 3.803038 3.531750 2.215090 13 H 2.990069 3.484410 3.272823 2.177192 1.102052 14 H 3.484457 2.990160 2.127204 1.102055 2.177182 15 C 3.399014 3.399209 3.732018 4.684585 4.684403 16 C 3.118182 2.787219 2.239515 2.799518 3.160723 17 C 2.787089 3.118265 2.965536 3.160736 2.799236 18 H 4.476771 4.476947 4.740484 5.671244 5.671064 19 H 3.943913 3.415340 2.448868 2.741890 3.435533 20 H 3.415577 3.944193 3.676679 3.435655 2.741873 21 H 3.079225 3.079450 3.783380 4.906772 4.906596 22 O 3.040435 3.534023 3.824312 4.350398 3.918039 23 O 3.533741 3.040449 2.890339 3.918235 4.350265 6 7 8 9 10 6 C 0.000000 7 H 2.151622 0.000000 8 H 3.381001 2.496857 0.000000 9 H 3.802996 4.278063 2.476318 0.000000 10 H 3.323277 4.932979 4.300483 2.498581 0.000000 11 H 2.161630 4.300510 4.933000 4.200382 2.338986 12 H 1.088833 2.476294 4.278053 4.874003 4.200399 13 H 2.127207 3.837240 4.516094 4.218502 2.894391 14 H 3.272876 4.516132 3.837358 2.593659 1.750831 15 C 3.731536 3.536219 3.536531 4.120773 4.962863 16 C 2.965241 3.890184 3.416232 2.627618 2.788820 17 C 2.239032 3.416098 3.890325 3.696743 3.319905 18 H 4.740017 4.528060 4.528347 5.015258 5.830597 19 H 3.676321 4.823805 4.046869 2.527868 2.333908 20 H 2.448851 4.047119 4.824106 4.454842 3.450172 21 H 3.782920 2.959584 2.959975 4.193050 5.386590 22 O 2.889931 3.232272 4.024532 4.501009 4.640261 23 O 3.823848 4.024153 3.232330 3.006487 4.018477 11 12 13 14 15 11 H 0.000000 12 H 2.498642 0.000000 13 H 1.750839 2.593548 0.000000 14 H 2.894325 4.218496 2.271020 0.000000 15 C 4.962662 4.120221 5.655827 5.656086 0.000000 16 C 3.319858 3.696495 4.238140 3.848712 2.270666 17 C 2.788540 2.627200 3.848368 4.238144 2.270688 18 H 5.830392 5.014722 6.670109 6.670369 1.098379 19 H 3.450112 4.454615 4.485218 3.721406 3.223069 20 H 2.333805 2.527936 3.721329 4.485302 3.223012 21 H 5.386402 4.192478 5.756365 5.756638 1.096827 22 O 4.018247 3.005997 4.866277 5.376862 1.430042 23 O 4.640124 4.500556 5.376714 4.866585 1.430063 16 17 18 19 20 16 C 0.000000 17 C 1.387302 0.000000 18 H 3.049235 3.049295 0.000000 19 H 1.077920 2.234196 3.846504 0.000000 20 H 2.234123 1.077934 3.846413 2.760425 0.000000 21 H 2.951013 2.951007 1.821321 3.938446 3.938454 22 O 2.267112 1.395148 2.068932 3.267352 2.078713 23 O 1.395104 2.267126 2.068944 2.078721 3.267273 21 22 23 21 H 0.000000 22 O 2.073440 0.000000 23 O 2.073430 2.301917 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 -0.700101 0.704248 1.465714 2 6 0 -0.700333 -0.705028 1.465377 3 6 0 -1.042592 -1.362129 0.294175 4 6 0 -2.082399 -0.775871 -0.635573 5 6 0 -2.082113 0.776569 -0.635211 6 6 0 -1.042005 1.361996 0.294744 7 1 0 -0.246656 1.247769 2.290702 8 1 0 -0.247044 -1.249088 2.290099 9 1 0 -0.888693 -2.437056 0.214245 10 1 0 -1.955907 -1.168937 -1.655470 11 1 0 -1.955539 1.170049 -1.654937 12 1 0 -0.887895 2.436946 0.215443 13 1 0 -3.070284 1.135972 -0.305263 14 1 0 -3.070737 -1.135048 -0.305872 15 6 0 2.431617 -0.000165 0.347930 16 6 0 0.698718 -0.693474 -0.945248 17 6 0 0.698708 0.693827 -0.944907 18 1 0 3.492088 -0.000183 0.061859 19 1 0 0.367860 -1.379915 -1.707641 20 1 0 0.368169 1.380510 -1.707240 21 1 0 2.297276 -0.000385 1.436499 22 8 0 1.795099 1.150930 -0.213183 23 8 0 1.794947 -1.150988 -0.213620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376663 1.0404465 0.9659686 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 653.9167368602 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000031 0.013860 -0.000011 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121731 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.002932203 -0.004706333 0.004933671 2 6 -0.002931007 0.004706346 0.004936978 3 6 0.004622653 0.000732296 -0.006802644 4 6 -0.004721599 -0.002879139 0.000217239 5 6 -0.004721491 0.002881026 0.000220550 6 6 0.004613652 -0.000724621 -0.006800896 7 1 0.000908467 0.000056890 -0.000292987 8 1 0.000908119 -0.000056785 -0.000293655 9 1 -0.000907915 -0.000174362 0.001928011 10 1 0.000432921 -0.000035594 0.001383339 11 1 0.000432569 0.000035726 0.001383542 12 1 -0.000904465 0.000169666 0.001923884 13 1 0.001479280 -0.000608119 -0.001111995 14 1 0.001479852 0.000606617 -0.001112073 15 6 -0.005961545 0.000002902 -0.006584935 16 6 0.000428891 -0.006638164 0.006950886 17 6 0.000440736 0.006632316 0.006953516 18 1 0.000466736 -0.000000839 0.002490906 19 1 0.000166135 0.002435402 -0.004640597 20 1 0.000157224 -0.002433397 -0.004632954 21 1 0.002963993 -0.000000247 -0.000671233 22 8 0.001790272 -0.004431750 -0.000190508 23 8 0.001788726 0.004430163 -0.000188046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953516 RMS 0.003209509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889753 RMS 0.001174914 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07279 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25893 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37514 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.55914 -0.55891 0.17961 -0.17958 0.14575 D79 R21 D5 D11 D8 1 -0.14573 0.12718 0.11963 -0.11961 0.11606 RFO step: Lambda0=5.907444151D-04 Lambda=-2.36940745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505711 RMS(Int)= 0.00048799 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.61896 0.00389 0.00000 -0.00453 -0.00458 2.61438 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.61892 0.00389 0.00000 -0.00447 -0.00452 2.61440 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R6 2.85925 0.00122 0.00000 0.00299 0.00298 2.86224 R7 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R8 4.23207 0.00085 0.00000 0.11015 0.11018 4.34225 R9 2.93369 0.00108 0.00000 0.01023 0.01022 2.94390 R10 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R11 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R12 2.85928 0.00122 0.00000 0.00296 0.00295 2.86223 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R15 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R16 4.23116 0.00085 0.00000 0.11112 0.11115 4.34231 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R18 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70239 -0.00359 0.00000 -0.01186 -0.01182 2.69057 R20 2.70243 -0.00359 0.00000 -0.01191 -0.01187 2.69056 R21 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R22 2.03697 0.00163 0.00000 0.00461 0.00461 2.04159 R23 2.63636 -0.00146 0.00000 -0.01133 -0.01134 2.62502 R24 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R25 2.63645 -0.00146 0.00000 -0.01143 -0.01145 2.62500 A1 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06817 A2 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A3 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A4 2.06506 -0.00011 0.00000 0.00315 0.00309 2.06816 A5 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09118 A6 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A7 2.10053 -0.00011 0.00000 0.00307 0.00313 2.10366 A8 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07907 A9 1.70532 0.00113 0.00000 0.00257 0.00259 1.70791 A10 2.02033 -0.00020 0.00000 0.00403 0.00407 2.02440 A11 1.64946 0.00032 0.00000 -0.00907 -0.00915 1.64030 A12 1.71553 0.00007 0.00000 0.01327 0.01336 1.72889 A13 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96856 A14 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A15 1.88199 0.00060 0.00000 0.00301 0.00303 1.88502 A16 1.93631 0.00054 0.00000 0.00177 0.00177 1.93807 A17 1.90288 0.00004 0.00000 0.00063 0.00066 1.90354 A18 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83823 A19 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A20 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A21 1.90289 0.00005 0.00000 0.00061 0.00064 1.90354 A22 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A23 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A24 1.83795 -0.00014 0.00000 0.00028 0.00027 1.83823 A25 2.10048 -0.00011 0.00000 0.00313 0.00319 2.10367 A26 2.08883 -0.00032 0.00000 -0.00965 -0.00975 2.07908 A27 1.70557 0.00113 0.00000 0.00233 0.00236 1.70793 A28 2.02029 -0.00020 0.00000 0.00408 0.00412 2.02441 A29 1.64956 0.00032 0.00000 -0.00918 -0.00927 1.64029 A30 1.71556 0.00007 0.00000 0.01320 0.01329 1.72884 A31 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A32 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A33 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A34 1.91247 0.00062 0.00000 0.00440 0.00444 1.91691 A35 1.91243 0.00062 0.00000 0.00445 0.00449 1.91692 A36 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87384 -0.00034 0.00000 -0.00512 -0.00505 1.86879 A38 1.53343 0.00095 0.00000 0.01048 0.01012 1.54355 A39 1.79550 0.00236 0.00000 0.01207 0.01207 1.80757 A40 2.26139 -0.00151 0.00000 -0.03799 -0.03795 2.22344 A41 1.90479 -0.00104 0.00000 0.00224 0.00211 1.90690 A42 1.98587 0.00117 0.00000 0.02796 0.02789 2.01376 A43 1.87398 -0.00033 0.00000 -0.00531 -0.00524 1.86874 A44 1.53384 0.00094 0.00000 0.01007 0.00970 1.54355 A45 1.79549 0.00236 0.00000 0.01202 0.01202 1.80751 A46 2.26122 -0.00151 0.00000 -0.03779 -0.03776 2.22346 A47 1.90473 -0.00104 0.00000 0.00232 0.00219 1.90692 A48 1.98579 0.00117 0.00000 0.02804 0.02799 2.01377 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 D1 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00002 D2 2.92316 -0.00073 0.00000 -0.03054 -0.03060 2.89255 D3 -2.92331 0.00073 0.00000 0.03073 0.03079 -2.89252 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.60036 0.00134 0.00000 -0.01209 -0.01208 0.58828 D6 -2.96083 -0.00040 0.00000 -0.01777 -0.01770 -2.97854 D7 -1.14268 0.00029 0.00000 -0.00341 -0.00333 -1.14601 D8 -2.76063 0.00062 0.00000 -0.04249 -0.04250 -2.80313 D9 -0.03864 -0.00112 0.00000 -0.04817 -0.04812 -0.08677 D10 1.77951 -0.00043 0.00000 -0.03381 -0.03375 1.74576 D11 -0.60013 -0.00134 0.00000 0.01184 0.01183 -0.58830 D12 2.96064 0.00040 0.00000 0.01800 0.01793 2.97857 D13 1.14265 -0.00029 0.00000 0.00342 0.00334 1.14599 D14 2.76076 -0.00062 0.00000 0.04235 0.04236 2.80312 D15 0.03835 0.00112 0.00000 0.04851 0.04846 0.08681 D16 -1.77964 0.00043 0.00000 0.03394 0.03387 -1.74577 D17 0.56954 0.00117 0.00000 -0.01213 -0.01211 0.55743 D18 2.74953 0.00111 0.00000 -0.01410 -0.01410 2.73543 D19 -1.53239 0.00098 0.00000 -0.01511 -0.01511 -1.54750 D20 -2.97552 -0.00053 0.00000 -0.02123 -0.02122 -2.99674 D21 -0.79553 -0.00059 0.00000 -0.02320 -0.02321 -0.81874 D22 1.20574 -0.00072 0.00000 -0.02421 -0.02422 1.18152 D23 -1.20472 -0.00033 0.00000 -0.01020 -0.01014 -1.21487 D24 0.97527 -0.00039 0.00000 -0.01217 -0.01214 0.96313 D25 2.97654 -0.00052 0.00000 -0.01318 -0.01314 2.96340 D26 -0.99578 0.00028 0.00000 0.00281 0.00277 -0.99301 D27 3.00086 0.00161 0.00000 0.04064 0.04063 3.04149 D28 1.01264 0.00004 0.00000 0.00873 0.00856 1.02120 D29 1.12440 0.00043 0.00000 0.00452 0.00453 1.12893 D30 -1.16214 0.00176 0.00000 0.04235 0.04239 -1.11975 D31 3.13283 0.00020 0.00000 0.01045 0.01032 -3.14004 D32 -3.11899 0.00031 0.00000 0.00896 0.00894 -3.11006 D33 0.87765 0.00164 0.00000 0.04679 0.04680 0.92444 D34 -1.11057 0.00007 0.00000 0.01488 0.01472 -1.09584 D35 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00001 D36 2.17698 -0.00068 0.00000 -0.00615 -0.00617 2.17081 D37 -2.08983 -0.00050 0.00000 -0.00444 -0.00445 -2.09428 D38 -2.17684 0.00067 0.00000 0.00604 0.00606 -2.17078 D39 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D40 2.01643 0.00017 0.00000 0.00167 0.00168 2.01811 D41 2.08999 0.00050 0.00000 0.00431 0.00432 2.09431 D42 -2.01629 -0.00017 0.00000 -0.00177 -0.00178 -2.01807 D43 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D44 -0.56971 -0.00117 0.00000 0.01230 0.01228 -0.55744 D45 2.97575 0.00053 0.00000 0.02094 0.02093 2.99668 D46 1.20489 0.00033 0.00000 0.01003 0.00998 1.21487 D47 -2.74968 -0.00111 0.00000 0.01424 0.01424 -2.73544 D48 0.79578 0.00059 0.00000 0.02288 0.02289 0.81868 D49 -0.97508 0.00039 0.00000 0.01197 0.01195 -0.96314 D50 1.53222 -0.00098 0.00000 0.01527 0.01526 1.54748 D51 -1.20550 0.00072 0.00000 0.02390 0.02391 -1.18159 D52 -2.97636 0.00052 0.00000 0.01300 0.01296 -2.96340 D53 0.99556 -0.00027 0.00000 -0.00269 -0.00265 0.99291 D54 -3.00107 -0.00161 0.00000 -0.04051 -0.04051 -3.04158 D55 -1.01285 -0.00004 0.00000 -0.00861 -0.00843 -1.02128 D56 -1.12463 -0.00043 0.00000 -0.00440 -0.00441 -1.12904 D57 1.16192 -0.00176 0.00000 -0.04222 -0.04226 1.11966 D58 -3.13304 -0.00020 0.00000 -0.01032 -0.01019 3.13996 D59 3.11878 -0.00030 0.00000 -0.00885 -0.00883 3.10995 D60 -0.87785 -0.00164 0.00000 -0.04667 -0.04668 -0.92453 D61 1.11037 -0.00007 0.00000 -0.01477 -0.01461 1.09576 D62 2.19278 0.00124 0.00000 -0.02880 -0.02876 2.16402 D63 -1.94144 -0.00147 0.00000 -0.06291 -0.06289 -2.00433 D64 0.13254 0.00015 0.00000 -0.05049 -0.05049 0.08205 D65 -2.19269 -0.00124 0.00000 0.02870 0.02866 -2.16403 D66 1.94156 0.00147 0.00000 0.06277 0.06276 2.00431 D67 -0.13245 -0.00015 0.00000 0.05039 0.05038 -0.08206 D68 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D69 -1.78041 -0.00026 0.00000 0.00952 0.00947 -1.77094 D70 1.93451 0.00208 0.00000 0.01232 0.01228 1.94679 D71 1.78004 0.00026 0.00000 -0.00899 -0.00895 1.77109 D72 -0.00050 0.00000 0.00000 0.00060 0.00059 0.00010 D73 -2.56876 0.00234 0.00000 0.00339 0.00340 -2.56536 D74 -1.93423 -0.00208 0.00000 -0.01256 -0.01253 -1.94676 D75 2.56842 -0.00234 0.00000 -0.00297 -0.00299 2.56543 D76 0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D77 -1.90300 -0.00032 0.00000 -0.03267 -0.03264 -1.93564 D78 0.08296 0.00001 0.00000 -0.03177 -0.03166 0.05130 D79 2.75051 -0.00276 0.00000 -0.05704 -0.05731 2.69320 D80 1.90288 0.00032 0.00000 0.03274 0.03271 1.93559 D81 -0.08321 -0.00001 0.00000 0.03205 0.03195 -0.05126 D82 -2.75019 0.00275 0.00000 0.05666 0.05692 -2.69327 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217485 0.001800 NO RMS Displacement 0.035032 0.001200 NO Predicted change in Energy=-9.743186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149073 0.388683 0.057185 2 6 0 -2.149283 -1.022432 0.056764 3 6 0 -2.509070 -1.682100 -1.104876 4 6 0 -3.553814 -1.094958 -2.031097 5 6 0 -3.553596 0.462889 -2.030611 6 6 0 -2.508682 1.049161 -1.104040 7 1 0 -1.656316 0.929058 0.862014 8 1 0 -1.656699 -1.563440 0.861271 9 1 0 -2.367059 -2.759762 -1.167970 10 1 0 -3.425665 -1.489028 -3.048210 11 1 0 -3.425361 0.857553 -3.047483 12 1 0 -2.366323 2.126813 -1.166496 13 1 0 -4.538664 0.821808 -1.701943 14 1 0 -4.538985 -1.453809 -1.702671 15 6 0 1.043304 -0.316848 -1.210741 16 6 0 -0.741928 -1.007350 -2.409444 17 6 0 -0.741742 0.374713 -2.409093 18 1 0 2.086735 -0.316883 -1.558264 19 1 0 -1.104332 -1.663190 -3.187721 20 1 0 -1.104036 1.031069 -3.186983 21 1 0 1.010587 -0.317127 -0.114021 22 8 0 0.370221 0.832546 -1.713754 23 8 0 0.369947 -1.465811 -1.714354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401693 1.383480 0.000000 4 C 2.921542 2.517365 1.514631 0.000000 5 C 2.517357 2.921542 2.559101 1.557847 0.000000 6 C 1.383471 2.401693 2.731261 2.559098 1.514627 7 H 1.087457 2.167892 3.378460 4.008394 3.490596 8 H 2.167896 1.087456 2.146241 3.490603 4.008392 9 H 3.385444 2.136753 1.088808 2.219221 3.540833 10 H 3.846943 3.389355 2.157306 1.098287 2.204961 11 H 3.389353 3.846955 3.326131 2.204958 1.098286 12 H 2.136747 3.385441 3.812085 3.540830 2.219224 13 H 2.998712 3.493338 3.278001 2.179969 1.098728 14 H 3.493359 2.998729 2.128387 1.098727 2.179970 15 C 3.506663 3.506713 3.807163 4.734124 4.734096 16 C 3.164368 2.839552 2.297820 2.838578 3.195402 17 C 2.839595 3.164432 3.009138 3.195397 2.838582 18 H 4.587981 4.588024 4.815684 5.713560 5.713536 19 H 3.978829 3.468310 2.512347 2.767784 3.443546 20 H 3.468341 3.978857 3.697374 3.443469 2.767737 21 H 3.242056 3.242129 3.902939 5.011382 5.011338 22 O 3.111283 3.594938 3.870982 4.383381 3.953908 23 O 3.594852 3.111264 2.950760 3.953954 4.383388 6 7 8 9 10 6 C 0.000000 7 H 2.146234 0.000000 8 H 3.378462 2.492499 0.000000 9 H 3.812091 4.270057 2.460410 0.000000 10 H 3.326118 4.926215 4.291715 2.504139 0.000000 11 H 2.157310 4.291712 4.926228 4.211595 2.346581 12 H 1.088807 2.460402 4.270055 4.886575 4.211575 13 H 2.128381 3.859185 4.534886 4.222396 2.896750 14 H 3.278011 4.534915 3.859196 2.590112 1.746768 15 C 3.807095 3.624438 3.624534 4.195263 4.972121 16 C 3.009109 3.910015 3.441456 2.693187 2.800444 17 C 2.297851 3.441494 3.910097 3.742589 3.329481 18 H 4.815626 4.628234 4.628321 5.094730 5.829273 19 H 3.697401 4.839916 4.087713 2.622278 2.332034 20 H 2.512371 4.087761 4.839966 4.476833 3.429302 21 H 3.902837 3.101289 3.101436 4.299508 5.446389 22 O 2.950721 3.278834 4.059546 4.549204 4.645345 23 O 3.870927 4.059411 3.278822 3.076369 4.023231 11 12 13 14 15 11 H 0.000000 12 H 2.504136 0.000000 13 H 1.746768 2.590137 0.000000 14 H 2.896735 4.222417 2.275617 0.000000 15 C 4.972103 4.195116 5.718058 5.718097 0.000000 16 C 3.329530 3.742533 4.273357 3.887994 2.258480 17 C 2.800444 2.693170 3.888003 4.273357 2.258471 18 H 5.829261 5.094591 6.724074 6.724108 1.099782 19 H 3.429429 4.476840 4.491924 3.747807 3.214565 20 H 2.331977 2.622287 3.747773 4.491846 3.214573 21 H 5.446348 4.299310 5.883269 5.883333 1.097208 22 O 4.023171 3.076247 4.908911 5.415520 1.423787 23 O 4.645387 4.549096 5.415516 4.908961 1.423781 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 3.033577 3.033562 0.000000 19 H 1.080361 2.211511 3.827608 0.000000 20 H 2.211524 1.080358 3.827626 2.694259 0.000000 21 H 2.969290 2.969285 1.801092 3.966409 3.966404 22 O 2.259662 1.389089 2.071662 3.252012 2.093621 23 O 1.389101 2.259656 2.071657 2.093625 3.252026 21 22 23 21 H 0.000000 22 O 2.071464 0.000000 23 O 2.071464 2.298357 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 -0.771838 0.705463 1.471818 2 6 0 -0.771884 -0.705652 1.471738 3 6 0 -1.079793 -1.365644 0.295465 4 6 0 -2.082543 -0.778847 -0.676271 5 6 0 -2.082508 0.779000 -0.676163 6 6 0 -1.079724 1.365617 0.295639 7 1 0 -0.315272 1.246091 2.297550 8 1 0 -0.315365 -1.246408 2.297409 9 1 0 -0.935016 -2.443305 0.238991 10 1 0 -1.909425 -1.173150 -1.686612 11 1 0 -1.909396 1.173431 -1.686454 12 1 0 -0.934849 2.443270 0.239283 13 1 0 -3.081205 1.137887 -0.391542 14 1 0 -3.081259 -1.137730 -0.391719 15 6 0 2.473643 -0.000013 0.346723 16 6 0 0.743333 -0.691010 -0.929711 17 6 0 0.743360 0.691053 -0.929696 18 1 0 3.531444 -0.000013 0.045762 19 1 0 0.415827 -1.347081 -1.723115 20 1 0 0.415812 1.347178 -1.723034 21 1 0 2.392377 -0.000028 1.440917 22 8 0 1.823384 1.149182 -0.185897 23 8 0 1.823373 -1.149175 -0.185938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282146 1.0116627 0.9431960 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 650.1574808904 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000096 0.008547 -0.000034 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149302 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 -0.000392819 -0.000460109 0.000597285 2 6 -0.000395056 0.000457645 0.000591694 3 6 0.000535926 0.000005443 -0.000930724 4 6 -0.000499309 -0.000109647 0.000202076 5 6 -0.000503142 0.000109014 0.000202779 6 6 0.000536303 -0.000001107 -0.000936929 7 1 -0.000031537 -0.000000554 0.000052805 8 1 -0.000031090 0.000000548 0.000052976 9 1 -0.000219340 -0.000046109 0.000260401 10 1 0.000090421 0.000019727 0.000022713 11 1 0.000090660 -0.000019219 0.000022708 12 1 -0.000220936 0.000046504 0.000261049 13 1 -0.000049931 0.000021662 -0.000075302 14 1 -0.000050149 -0.000021968 -0.000074734 15 6 0.000492255 0.000000995 0.000082279 16 6 -0.000663498 -0.001226330 0.000484736 17 6 -0.000670064 0.001223896 0.000492819 18 1 0.000063309 0.000000252 -0.000240699 19 1 0.000239610 0.000254949 -0.000523384 20 1 0.000239894 -0.000254677 -0.000524747 21 1 0.000191606 0.000000111 -0.000208502 22 8 0.000626827 -0.000158030 0.000094429 23 8 0.000620059 0.000157004 0.000094270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226330 RMS 0.000400086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850720 RMS 0.000235589 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26126 0.28657 Eigenvalues --- 0.29807 0.29980 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37505 0.38794 0.39116 Eigenvalues --- 0.41538 0.41739 0.43850 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56208 -0.56207 0.17467 -0.17456 -0.15438 D82 R21 D11 D5 D17 1 0.15429 0.12449 -0.11766 0.11762 0.11194 RFO step: Lambda0=7.314175884D-06 Lambda=-1.89334543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396276 RMS(Int)= 0.00047490 Iteration 2 RMS(Cart)= 0.00056924 RMS(Int)= 0.00011881 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R2 2.61438 0.00051 0.00000 -0.00032 -0.00034 2.61404 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 2.61440 0.00051 0.00000 -0.00041 -0.00043 2.61397 R5 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86224 0.00018 0.00000 0.00061 0.00064 2.86288 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R8 4.34225 0.00051 0.00000 0.02196 0.02195 4.36420 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R11 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R12 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R13 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R14 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34231 0.00051 0.00000 0.02069 0.02069 4.36299 R17 2.07829 0.00014 0.00000 0.00205 0.00205 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R19 2.69057 0.00007 0.00000 -0.00007 -0.00008 2.69049 R20 2.69056 0.00008 0.00000 0.00002 0.00001 2.69056 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00087 0.00087 2.04245 R23 2.62502 0.00072 0.00000 0.00066 0.00067 2.62569 R24 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R25 2.62500 0.00072 0.00000 0.00083 0.00084 2.62583 A1 2.06817 0.00000 0.00000 0.00061 0.00063 2.06880 A2 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A3 2.09643 0.00003 0.00000 0.00037 0.00036 2.09679 A4 2.06816 0.00000 0.00000 0.00069 0.00071 2.06887 A5 2.09118 -0.00003 0.00000 -0.00047 -0.00049 2.09069 A6 2.09643 0.00003 0.00000 0.00033 0.00032 2.09675 A7 2.10366 -0.00013 0.00000 0.00030 0.00029 2.10395 A8 2.07907 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A9 1.70791 0.00034 0.00000 -0.00037 -0.00034 1.70757 A10 2.02440 0.00000 0.00000 -0.00022 -0.00018 2.02422 A11 1.64030 -0.00002 0.00000 -0.00115 -0.00119 1.63911 A12 1.72889 -0.00001 0.00000 0.00567 0.00568 1.73457 A13 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A14 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A15 1.88502 0.00006 0.00000 0.00084 0.00084 1.88586 A16 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A17 1.90354 -0.00002 0.00000 0.00126 0.00125 1.90480 A18 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93702 A21 1.90354 -0.00002 0.00000 0.00128 0.00128 1.90482 A22 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A23 1.88502 0.00007 0.00000 0.00080 0.00080 1.88582 A24 1.83823 0.00000 0.00000 -0.00001 -0.00001 1.83821 A25 2.10367 -0.00013 0.00000 0.00015 0.00015 2.10381 A26 2.07908 -0.00001 0.00000 -0.00178 -0.00181 2.07727 A27 1.70793 0.00034 0.00000 -0.00011 -0.00008 1.70785 A28 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02418 A29 1.64029 -0.00002 0.00000 -0.00088 -0.00092 1.63937 A30 1.72884 -0.00001 0.00000 0.00569 0.00570 1.73454 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A33 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A34 1.91691 0.00009 0.00000 -0.00176 -0.00160 1.91531 A35 1.91692 0.00009 0.00000 -0.00184 -0.00168 1.91524 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86879 -0.00012 0.00000 -0.00133 -0.00132 1.86747 A38 1.54355 -0.00001 0.00000 0.00343 0.00339 1.54694 A39 1.80757 0.00078 0.00000 0.00150 0.00162 1.80918 A40 2.22344 -0.00006 0.00000 -0.00588 -0.00581 2.21762 A41 1.90690 -0.00029 0.00000 0.00035 0.00014 1.90703 A42 2.01376 0.00004 0.00000 0.00364 0.00375 2.01751 A43 1.86874 -0.00012 0.00000 -0.00098 -0.00097 1.86777 A44 1.54355 -0.00001 0.00000 0.00383 0.00380 1.54734 A45 1.80751 0.00078 0.00000 0.00156 0.00168 1.80919 A46 2.22346 -0.00006 0.00000 -0.00612 -0.00606 2.21741 A47 1.90692 -0.00029 0.00000 0.00023 0.00002 1.90694 A48 2.01377 0.00004 0.00000 0.00352 0.00362 2.01740 A49 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A50 1.86420 0.00037 0.00000 0.00223 0.00141 1.86560 D1 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D2 2.89255 -0.00002 0.00000 0.00240 0.00239 2.89494 D3 -2.89252 0.00002 0.00000 -0.00252 -0.00250 -2.89502 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.58828 0.00023 0.00000 -0.00240 -0.00239 0.58589 D6 -2.97854 -0.00011 0.00000 -0.00746 -0.00744 -2.98598 D7 -1.14601 0.00008 0.00000 -0.00133 -0.00129 -1.14730 D8 -2.80313 0.00020 0.00000 -0.00010 -0.00011 -2.80325 D9 -0.08677 -0.00014 0.00000 -0.00517 -0.00517 -0.09193 D10 1.74576 0.00005 0.00000 0.00097 0.00099 1.74675 D11 -0.58830 -0.00023 0.00000 0.00278 0.00277 -0.58553 D12 2.97857 0.00011 0.00000 0.00723 0.00721 2.98577 D13 1.14599 -0.00008 0.00000 0.00126 0.00122 1.14721 D14 2.80312 -0.00020 0.00000 0.00037 0.00039 2.80351 D15 0.08681 0.00014 0.00000 0.00482 0.00482 0.09162 D16 -1.74577 -0.00005 0.00000 -0.00114 -0.00117 -1.74693 D17 0.55743 0.00022 0.00000 -0.00289 -0.00290 0.55453 D18 2.73543 0.00020 0.00000 -0.00499 -0.00499 2.73043 D19 -1.54750 0.00020 0.00000 -0.00531 -0.00530 -1.55280 D20 -2.99674 -0.00011 0.00000 -0.00757 -0.00758 -3.00432 D21 -0.81874 -0.00014 0.00000 -0.00967 -0.00967 -0.82841 D22 1.18152 -0.00013 0.00000 -0.00998 -0.00998 1.17154 D23 -1.21487 -0.00014 0.00000 -0.00180 -0.00182 -1.21668 D24 0.96313 -0.00016 0.00000 -0.00391 -0.00392 0.95922 D25 2.96340 -0.00016 0.00000 -0.00422 -0.00423 2.95917 D26 -0.99301 0.00011 0.00000 0.00009 0.00013 -0.99288 D27 3.04149 0.00020 0.00000 0.00537 0.00535 3.04684 D28 1.02120 0.00009 0.00000 0.00061 0.00047 1.02167 D29 1.12893 0.00003 0.00000 0.00010 0.00012 1.12906 D30 -1.11975 0.00012 0.00000 0.00538 0.00535 -1.11440 D31 -3.14004 0.00001 0.00000 0.00062 0.00047 -3.13957 D32 -3.11006 0.00003 0.00000 0.00054 0.00059 -3.10947 D33 0.92444 0.00012 0.00000 0.00582 0.00582 0.93026 D34 -1.09584 0.00001 0.00000 0.00106 0.00093 -1.09491 D35 0.00001 0.00000 0.00000 0.00042 0.00042 0.00044 D36 2.17081 -0.00007 0.00000 -0.00187 -0.00187 2.16894 D37 -2.09428 -0.00007 0.00000 -0.00173 -0.00173 -2.09601 D38 -2.17078 0.00007 0.00000 0.00271 0.00270 -2.16808 D39 0.00002 0.00000 0.00000 0.00041 0.00041 0.00043 D40 2.01811 0.00000 0.00000 0.00055 0.00055 2.01866 D41 2.09431 0.00007 0.00000 0.00262 0.00262 2.09692 D42 -2.01807 0.00000 0.00000 0.00032 0.00032 -2.01775 D43 0.00002 0.00000 0.00000 0.00046 0.00046 0.00048 D44 -0.55744 -0.00022 0.00000 0.00216 0.00217 -0.55527 D45 2.99668 0.00011 0.00000 0.00743 0.00744 3.00412 D46 1.21487 0.00014 0.00000 0.00152 0.00153 1.21640 D47 -2.73544 -0.00020 0.00000 0.00429 0.00429 -2.73115 D48 0.81868 0.00014 0.00000 0.00956 0.00957 0.82824 D49 -0.96314 0.00016 0.00000 0.00365 0.00366 -0.95948 D50 1.54748 -0.00020 0.00000 0.00457 0.00457 1.55205 D51 -1.18159 0.00013 0.00000 0.00985 0.00985 -1.17174 D52 -2.96340 0.00016 0.00000 0.00394 0.00394 -2.95946 D53 0.99291 -0.00011 0.00000 -0.00029 -0.00033 0.99257 D54 -3.04158 -0.00020 0.00000 -0.00561 -0.00559 -3.04717 D55 -1.02128 -0.00009 0.00000 -0.00086 -0.00072 -1.02200 D56 -1.12904 -0.00003 0.00000 -0.00025 -0.00028 -1.12932 D57 1.11966 -0.00012 0.00000 -0.00557 -0.00554 1.11412 D58 3.13996 -0.00001 0.00000 -0.00082 -0.00067 3.13929 D59 3.10995 -0.00003 0.00000 -0.00071 -0.00076 3.10918 D60 -0.92453 -0.00012 0.00000 -0.00602 -0.00602 -0.93056 D61 1.09576 -0.00001 0.00000 -0.00128 -0.00115 1.09461 D62 2.16402 -0.00022 0.00000 -0.06448 -0.06458 2.09944 D63 -2.00433 -0.00016 0.00000 -0.06473 -0.06464 -2.06897 D64 0.08205 -0.00009 0.00000 -0.06704 -0.06703 0.01502 D65 -2.16403 0.00022 0.00000 0.06467 0.06476 -2.09927 D66 2.00431 0.00016 0.00000 0.06498 0.06488 2.06919 D67 -0.08206 0.00009 0.00000 0.06723 0.06722 -0.01484 D68 0.00006 0.00000 0.00000 0.00012 0.00012 0.00018 D69 -1.77094 0.00014 0.00000 -0.00133 -0.00132 -1.77226 D70 1.94679 0.00071 0.00000 0.00156 0.00160 1.94840 D71 1.77109 -0.00014 0.00000 0.00085 0.00084 1.77193 D72 0.00010 0.00000 0.00000 -0.00061 -0.00061 -0.00051 D73 -2.56536 0.00058 0.00000 0.00228 0.00232 -2.56304 D74 -1.94676 -0.00071 0.00000 -0.00111 -0.00116 -1.94792 D75 2.56543 -0.00058 0.00000 -0.00257 -0.00260 2.56283 D76 -0.00002 0.00000 0.00000 0.00032 0.00032 0.00030 D77 -1.93564 -0.00018 0.00000 -0.04156 -0.04154 -1.97718 D78 0.05130 -0.00006 0.00000 -0.04220 -0.04220 0.00909 D79 2.69320 -0.00058 0.00000 -0.04724 -0.04729 2.64591 D80 1.93559 0.00018 0.00000 0.04144 0.04142 1.97702 D81 -0.05126 0.00006 0.00000 0.04169 0.04169 -0.00957 D82 -2.69327 0.00058 0.00000 0.04759 0.04764 -2.64563 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178927 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-9.476234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172100 0.388819 0.065409 2 6 0 -2.172475 -1.022671 0.065010 3 6 0 -2.522921 -1.683077 -1.098795 4 6 0 -3.557910 -1.095134 -2.035947 5 6 0 -3.557692 0.463091 -2.035321 6 6 0 -2.522114 1.049994 -1.098133 7 1 0 -1.687573 0.928714 0.875543 8 1 0 -1.688233 -1.563265 0.874852 9 1 0 -2.385949 -2.761804 -1.155766 10 1 0 -3.416696 -1.488059 -3.051807 11 1 0 -3.416806 0.856773 -3.050929 12 1 0 -2.384755 2.128708 -1.154449 13 1 0 -4.546330 0.823333 -1.718833 14 1 0 -4.546811 -1.455336 -1.720220 15 6 0 1.074347 -0.316689 -1.229948 16 6 0 -0.734828 -1.007492 -2.394865 17 6 0 -0.734872 0.374820 -2.394454 18 1 0 2.096796 -0.316716 -1.638005 19 1 0 -1.091466 -1.658631 -3.180357 20 1 0 -1.091212 1.026226 -3.179878 21 1 0 1.105271 -0.316932 -0.133329 22 8 0 0.372362 0.832981 -1.690949 23 8 0 0.372129 -1.466100 -1.691365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402332 1.383254 0.000000 4 C 2.922034 2.517678 1.514969 0.000000 5 C 2.517627 2.921936 2.560052 1.558226 0.000000 6 C 1.383290 2.402310 2.733071 2.560068 1.514991 7 H 1.087461 2.167948 3.378945 4.008852 3.491028 8 H 2.167939 1.087463 2.146240 3.491073 4.008754 9 H 3.385767 2.135520 1.088880 2.219459 3.542111 10 H 3.845611 3.388100 2.156646 1.098318 2.204566 11 H 3.388191 3.845744 3.325762 2.204550 1.098314 12 H 2.135531 3.385755 3.814694 3.542103 2.219458 13 H 3.001548 3.496429 3.280353 2.181296 1.098792 14 H 3.496946 3.001953 2.129358 1.098797 2.181286 15 C 3.565826 3.566116 3.850267 4.765860 4.765760 16 C 3.173072 2.849218 2.309435 2.847156 3.203194 17 C 2.848990 3.173113 3.018409 3.202942 2.846943 18 H 4.650041 4.650302 4.847626 5.721887 5.721818 19 H 3.986830 3.479286 2.526373 2.776787 3.448925 20 H 3.479439 3.987030 3.704189 3.448673 2.776807 21 H 3.358384 3.358723 3.995279 5.096156 5.096002 22 O 3.123518 3.605972 3.881219 4.391320 3.962416 23 O 3.605563 3.123538 2.963028 3.962519 4.391307 6 7 8 9 10 6 C 0.000000 7 H 2.146290 0.000000 8 H 3.378928 2.491979 0.000000 9 H 3.814665 4.270113 2.459006 0.000000 10 H 3.325482 4.924909 4.290908 2.505961 0.000000 11 H 2.156669 4.290991 4.925070 4.212886 2.344831 12 H 1.088882 2.459048 4.270115 4.890512 4.212585 13 H 2.129342 3.861915 4.537816 4.223446 2.897485 14 H 3.280712 4.538383 3.862321 2.587430 1.746813 15 C 3.849641 3.689488 3.689985 4.237657 4.986055 16 C 3.018138 3.918187 3.450930 2.709092 2.802665 17 C 2.308797 3.450698 3.918346 3.754838 3.330857 18 H 4.847029 4.710676 4.711134 5.128939 5.811151 19 H 3.703925 4.847682 4.099993 2.644172 2.335019 20 H 2.526204 4.100194 4.847962 4.485816 3.427230 21 H 3.994653 3.220160 3.220782 4.383080 5.507925 22 O 2.962519 3.292321 4.070796 4.562584 4.647163 23 O 3.880631 4.070199 3.292416 3.093979 4.025727 11 12 13 14 15 11 H 0.000000 12 H 2.505910 0.000000 13 H 1.746832 2.587458 0.000000 14 H 2.897162 4.223737 2.278669 0.000000 15 C 4.986325 4.236869 5.755925 5.756241 0.000000 16 C 3.331502 3.754550 4.282113 3.897041 2.259946 17 C 2.802857 2.708478 3.896773 4.281932 2.259985 18 H 5.811474 5.128180 6.740725 6.740975 1.100869 19 H 3.428004 4.485626 4.498031 3.756693 3.208683 20 H 2.335322 2.644065 3.756815 4.497768 3.208628 21 H 5.508098 4.382251 5.979517 5.979985 1.097055 22 O 4.025904 3.093290 4.918781 5.425451 1.423743 23 O 4.647600 4.561945 5.425265 4.919037 1.423784 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 3.011329 3.011442 0.000000 19 H 1.080819 2.209010 3.787426 0.000000 20 H 2.208906 1.080832 3.787381 2.684857 0.000000 21 H 2.996228 2.996219 1.801991 3.988758 3.988742 22 O 2.260245 1.389532 2.073229 3.251039 2.096736 23 O 1.389456 2.260259 2.073260 2.096730 3.250958 21 22 23 21 H 0.000000 22 O 2.070177 0.000000 23 O 2.070159 2.299081 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 -0.795228 0.705402 1.472367 2 6 0 -0.795550 -0.706088 1.472062 3 6 0 -1.092330 -1.366592 0.293484 4 6 0 -2.083340 -0.778750 -0.690118 5 6 0 -2.083188 0.779476 -0.689604 6 6 0 -1.091618 1.366479 0.293969 7 1 0 -0.348312 1.245373 2.303793 8 1 0 -0.348882 -1.246606 2.303268 9 1 0 -0.952867 -2.445320 0.242928 10 1 0 -1.895755 -1.171748 -1.698416 11 1 0 -1.895959 1.173083 -1.697728 12 1 0 -0.951850 2.445193 0.243916 13 1 0 -3.085288 1.139715 -0.418740 14 1 0 -3.085652 -1.138953 -0.419970 15 6 0 2.507139 -0.000117 0.327060 16 6 0 0.753212 -0.691059 -0.919414 17 6 0 0.753117 0.691253 -0.919112 18 1 0 3.547198 -0.000148 -0.033757 19 1 0 0.432926 -1.342268 -1.720359 20 1 0 0.433096 1.342590 -1.720078 21 1 0 2.487822 -0.000274 1.423945 22 8 0 1.826970 1.149498 -0.165687 23 8 0 1.826810 -1.149583 -0.165933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294203 1.0021303 0.9342797 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 648.8480071418 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000082 0.002198 0.000036 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276957 A.U. after 12 cycles NFock= 12 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 -0.000114229 0.000068825 -0.000104734 2 6 -0.000113984 -0.000064452 -0.000092943 3 6 -0.000048246 -0.000025313 0.000083387 4 6 0.000064721 0.000080291 -0.000035608 5 6 0.000073797 -0.000079386 -0.000036573 6 6 -0.000058676 0.000021056 0.000097558 7 1 0.000006241 0.000015965 -0.000026849 8 1 0.000004886 -0.000015981 -0.000026610 9 1 0.000000508 0.000012217 -0.000033216 10 1 -0.000024618 0.000015182 0.000009833 11 1 -0.000024910 -0.000015301 0.000009539 12 1 0.000004684 -0.000013292 -0.000035937 13 1 0.000041384 -0.000015326 0.000016793 14 1 0.000042374 0.000015346 0.000016138 15 6 0.000012951 -0.000003813 0.000306139 16 6 0.000078641 0.000198448 -0.000080020 17 6 0.000105616 -0.000198212 -0.000095796 18 1 -0.000007702 -0.000000385 -0.000180895 19 1 -0.000045933 -0.000071808 0.000102190 20 1 -0.000050855 0.000073059 0.000107499 21 1 0.000162784 0.000000259 -0.000376510 22 8 -0.000063067 -0.000157228 0.000188543 23 8 -0.000046367 0.000159849 0.000188073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376510 RMS 0.000099640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371374 RMS 0.000069778 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 --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02300 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31906 Eigenvalues --- 0.32074 0.32721 0.33949 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37483 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56186 -0.56180 0.17444 -0.17433 -0.15277 D82 R21 D11 D5 D17 1 0.15272 0.12459 -0.11762 0.11760 0.11189 RFO step: Lambda0=2.233389892D-07 Lambda=-1.56739130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949737 RMS(Int)= 0.00176424 Iteration 2 RMS(Cart)= 0.00212760 RMS(Int)= 0.00050001 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61404 -0.00015 0.00000 -0.00031 -0.00038 2.61366 R3 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R4 2.61397 -0.00014 0.00000 0.00030 0.00022 2.61419 R5 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05464 R6 2.86288 -0.00005 0.00000 0.00006 0.00018 2.86305 R7 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R8 4.36420 0.00002 0.00000 -0.00823 -0.00827 4.35593 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R11 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07621 R12 2.86292 -0.00005 0.00000 -0.00034 -0.00023 2.86269 R13 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07563 R14 2.07642 -0.00004 0.00000 -0.00013 -0.00013 2.07629 R15 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R16 4.36299 0.00002 0.00000 0.00219 0.00214 4.36514 R17 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R18 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R19 2.69049 -0.00011 0.00000 -0.00235 -0.00245 2.68803 R20 2.69056 -0.00012 0.00000 -0.00308 -0.00316 2.68740 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00067 0.00067 2.04312 R23 2.62569 0.00006 0.00000 0.00068 0.00074 2.62643 R24 2.04248 -0.00002 0.00000 0.00044 0.00044 2.04292 R25 2.62583 0.00005 0.00000 -0.00062 -0.00060 2.62523 A1 2.06880 0.00001 0.00000 0.00017 0.00025 2.06905 A2 2.09071 0.00002 0.00000 0.00039 0.00033 2.09104 A3 2.09679 -0.00003 0.00000 0.00025 0.00020 2.09699 A4 2.06887 0.00000 0.00000 -0.00050 -0.00041 2.06846 A5 2.09069 0.00002 0.00000 0.00056 0.00050 2.09119 A6 2.09675 -0.00003 0.00000 0.00054 0.00050 2.09725 A7 2.10395 -0.00002 0.00000 0.00004 0.00000 2.10395 A8 2.07731 0.00002 0.00000 -0.00025 -0.00036 2.07695 A9 1.70757 0.00006 0.00000 -0.00174 -0.00162 1.70595 A10 2.02422 0.00000 0.00000 -0.00107 -0.00093 2.02329 A11 1.63911 -0.00007 0.00000 0.00330 0.00313 1.64225 A12 1.73457 0.00000 0.00000 0.00163 0.00166 1.73624 A13 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A14 1.92354 0.00002 0.00000 -0.00016 -0.00015 1.92340 A15 1.88586 -0.00002 0.00000 -0.00018 -0.00017 1.88570 A16 1.93703 -0.00001 0.00000 -0.00014 -0.00010 1.93693 A17 1.90480 0.00000 0.00000 0.00040 0.00038 1.90518 A18 1.83818 0.00001 0.00000 0.00009 0.00008 1.83826 A19 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A20 1.93702 -0.00001 0.00000 0.00003 0.00007 1.93709 A21 1.90482 0.00000 0.00000 0.00022 0.00021 1.90502 A22 1.92355 0.00002 0.00000 -0.00025 -0.00024 1.92331 A23 1.88582 -0.00003 0.00000 0.00025 0.00026 1.88608 A24 1.83821 0.00001 0.00000 -0.00027 -0.00027 1.83794 A25 2.10381 -0.00002 0.00000 0.00134 0.00130 2.10511 A26 2.07727 0.00002 0.00000 0.00008 -0.00003 2.07724 A27 1.70785 0.00006 0.00000 -0.00418 -0.00406 1.70379 A28 2.02418 0.00000 0.00000 -0.00076 -0.00061 2.02357 A29 1.63937 -0.00007 0.00000 0.00105 0.00088 1.64025 A30 1.73454 0.00000 0.00000 0.00174 0.00177 1.73631 A31 1.92233 0.00000 0.00000 -0.00066 -0.00071 1.92163 A32 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91821 A33 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A34 1.91531 0.00006 0.00000 -0.00235 -0.00164 1.91368 A35 1.91524 0.00006 0.00000 -0.00164 -0.00093 1.91431 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86747 0.00000 0.00000 0.00142 0.00143 1.86890 A38 1.54694 -0.00014 0.00000 0.00081 0.00070 1.54763 A39 1.80918 0.00018 0.00000 -0.00670 -0.00616 1.80302 A40 2.21762 0.00008 0.00000 -0.00010 0.00014 2.21776 A41 1.90703 -0.00006 0.00000 -0.00116 -0.00204 1.90500 A42 2.01751 -0.00004 0.00000 0.00355 0.00402 2.02153 A43 1.86777 0.00000 0.00000 -0.00122 -0.00120 1.86657 A44 1.54734 -0.00014 0.00000 -0.00280 -0.00291 1.54443 A45 1.80919 0.00017 0.00000 -0.00693 -0.00640 1.80279 A46 2.21741 0.00009 0.00000 0.00181 0.00204 2.21944 A47 1.90694 -0.00005 0.00000 -0.00029 -0.00120 1.90574 A48 2.01740 -0.00004 0.00000 0.00457 0.00503 2.02243 A49 1.86562 0.00011 0.00000 0.00163 -0.00187 1.86375 A50 1.86560 0.00010 0.00000 0.00176 -0.00164 1.86396 D1 -0.00009 0.00000 0.00000 0.00087 0.00087 0.00078 D2 2.89494 -0.00002 0.00000 0.00367 0.00362 2.89856 D3 -2.89502 0.00002 0.00000 -0.00280 -0.00275 -2.89777 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58589 0.00000 0.00000 -0.00264 -0.00263 0.58326 D6 -2.98598 0.00000 0.00000 -0.00111 -0.00104 -2.98702 D7 -1.14730 0.00004 0.00000 -0.00160 -0.00145 -1.14875 D8 -2.80325 -0.00002 0.00000 0.00107 0.00102 -2.80222 D9 -0.09193 -0.00001 0.00000 0.00260 0.00261 -0.08932 D10 1.74675 0.00003 0.00000 0.00211 0.00220 1.74895 D11 -0.58553 0.00000 0.00000 -0.00064 -0.00065 -0.58618 D12 2.98577 0.00000 0.00000 0.00299 0.00293 2.98870 D13 1.14721 -0.00004 0.00000 0.00220 0.00206 1.14927 D14 2.80351 0.00002 0.00000 -0.00344 -0.00340 2.80010 D15 0.09162 0.00001 0.00000 0.00018 0.00017 0.09180 D16 -1.74693 -0.00003 0.00000 -0.00061 -0.00069 -1.74763 D17 0.55453 0.00000 0.00000 0.00244 0.00241 0.55694 D18 2.73043 0.00001 0.00000 0.00214 0.00214 2.73257 D19 -1.55280 0.00001 0.00000 0.00206 0.00207 -1.55073 D20 -3.00432 0.00001 0.00000 -0.00090 -0.00093 -3.00525 D21 -0.82841 0.00002 0.00000 -0.00120 -0.00121 -0.82962 D22 1.17154 0.00002 0.00000 -0.00127 -0.00127 1.17026 D23 -1.21668 -0.00003 0.00000 0.00245 0.00239 -1.21430 D24 0.95922 -0.00002 0.00000 0.00215 0.00211 0.96133 D25 2.95917 -0.00001 0.00000 0.00207 0.00205 2.96121 D26 -0.99288 0.00003 0.00000 -0.00013 0.00003 -0.99285 D27 3.04684 -0.00001 0.00000 -0.00062 -0.00069 3.04616 D28 1.02167 0.00005 0.00000 -0.00388 -0.00446 1.01721 D29 1.12906 0.00001 0.00000 0.00030 0.00040 1.12946 D30 -1.11440 -0.00003 0.00000 -0.00020 -0.00032 -1.11472 D31 -3.13957 0.00002 0.00000 -0.00346 -0.00409 3.13952 D32 -3.10947 0.00000 0.00000 0.00019 0.00042 -3.10905 D33 0.93026 -0.00004 0.00000 -0.00030 -0.00030 0.92996 D34 -1.09491 0.00001 0.00000 -0.00357 -0.00407 -1.09898 D35 0.00044 0.00000 0.00000 -0.00390 -0.00390 -0.00346 D36 2.16894 0.00003 0.00000 -0.00420 -0.00418 2.16476 D37 -2.09601 0.00002 0.00000 -0.00437 -0.00435 -2.10036 D38 -2.16808 -0.00003 0.00000 -0.00358 -0.00360 -2.17167 D39 0.00043 0.00000 0.00000 -0.00388 -0.00388 -0.00345 D40 2.01866 0.00000 0.00000 -0.00406 -0.00405 2.01461 D41 2.09692 -0.00002 0.00000 -0.00385 -0.00387 2.09306 D42 -2.01775 0.00000 0.00000 -0.00415 -0.00415 -2.02191 D43 0.00048 0.00000 0.00000 -0.00432 -0.00432 -0.00384 D44 -0.55527 0.00000 0.00000 0.00420 0.00423 -0.55104 D45 3.00412 -0.00001 0.00000 0.00253 0.00257 3.00670 D46 1.21640 0.00003 0.00000 0.00017 0.00023 1.21664 D47 -2.73115 -0.00001 0.00000 0.00434 0.00434 -2.72681 D48 0.82824 -0.00002 0.00000 0.00268 0.00269 0.83093 D49 -0.95948 0.00002 0.00000 0.00032 0.00035 -0.95913 D50 1.55205 -0.00001 0.00000 0.00465 0.00465 1.55670 D51 -1.17174 -0.00002 0.00000 0.00299 0.00299 -1.16875 D52 -2.95946 0.00002 0.00000 0.00063 0.00065 -2.95880 D53 0.99257 -0.00003 0.00000 0.00286 0.00270 0.99527 D54 -3.04717 0.00001 0.00000 0.00348 0.00354 -3.04363 D55 -1.02200 -0.00005 0.00000 0.00684 0.00742 -1.01458 D56 -1.12932 -0.00001 0.00000 0.00197 0.00186 -1.12746 D57 1.11412 0.00003 0.00000 0.00259 0.00270 1.11683 D58 3.13929 -0.00003 0.00000 0.00595 0.00658 -3.13731 D59 3.10918 0.00000 0.00000 0.00224 0.00201 3.11119 D60 -0.93056 0.00004 0.00000 0.00286 0.00285 -0.92771 D61 1.09461 -0.00002 0.00000 0.00621 0.00673 1.10133 D62 2.09944 -0.00019 0.00000 -0.13485 -0.13523 1.96421 D63 -2.06897 -0.00016 0.00000 -0.13585 -0.13543 -2.20440 D64 0.01502 -0.00011 0.00000 -0.13885 -0.13875 -0.12374 D65 -2.09927 0.00019 0.00000 0.13322 0.13360 -1.96567 D66 2.06919 0.00016 0.00000 0.13375 0.13333 2.20252 D67 -0.01484 0.00010 0.00000 0.13720 0.13711 0.12227 D68 0.00018 0.00000 0.00000 -0.00159 -0.00159 -0.00141 D69 -1.77226 0.00015 0.00000 0.00233 0.00235 -1.76991 D70 1.94840 0.00018 0.00000 -0.01036 -0.01014 1.93825 D71 1.77193 -0.00014 0.00000 0.00062 0.00060 1.77253 D72 -0.00051 0.00000 0.00000 0.00454 0.00454 0.00403 D73 -2.56304 0.00003 0.00000 -0.00815 -0.00795 -2.57099 D74 -1.94792 -0.00018 0.00000 0.00600 0.00577 -1.94214 D75 2.56283 -0.00003 0.00000 0.00992 0.00971 2.57254 D76 0.00030 0.00000 0.00000 -0.00277 -0.00278 -0.00248 D77 -1.97718 -0.00013 0.00000 -0.08192 -0.08177 -2.05895 D78 0.00909 -0.00006 0.00000 -0.08407 -0.08397 -0.07488 D79 2.64591 -0.00005 0.00000 -0.08050 -0.08060 2.56531 D80 1.97702 0.00013 0.00000 0.08355 0.08338 2.06039 D81 -0.00957 0.00007 0.00000 0.08846 0.08835 0.07878 D82 -2.64563 0.00005 0.00000 0.07817 0.07823 -2.56740 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301257 0.001800 NO RMS Displacement 0.039383 0.001200 NO Predicted change in Energy=-9.027428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202116 0.389324 0.072341 2 6 0 -2.200892 -1.021973 0.071780 3 6 0 -2.535870 -1.682180 -1.096820 4 6 0 -3.560135 -1.095169 -2.046407 5 6 0 -3.559956 0.462742 -2.047237 6 6 0 -2.538978 1.050461 -1.094858 7 1 0 -1.730946 0.929892 0.889647 8 1 0 -1.728836 -1.562503 0.888573 9 1 0 -2.399537 -2.761172 -1.151275 10 1 0 -3.406956 -1.488946 -3.060230 11 1 0 -3.403195 0.855571 -3.060911 12 1 0 -2.403013 2.129511 -1.148793 13 1 0 -4.553350 0.823440 -1.746808 14 1 0 -4.552357 -1.455467 -1.741806 15 6 0 1.110995 -0.318328 -1.255739 16 6 0 -0.731811 -1.007221 -2.362955 17 6 0 -0.729899 0.375079 -2.362485 18 1 0 2.083393 -0.317943 -1.776360 19 1 0 -1.075903 -1.658172 -3.154658 20 1 0 -1.074898 1.028907 -3.151274 21 1 0 1.264689 -0.319415 -0.170856 22 8 0 0.360161 0.829982 -1.631222 23 8 0 0.359577 -1.464867 -1.634186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 C 2.401970 1.383369 0.000000 4 C 2.921819 2.517860 1.515063 0.000000 5 C 2.518279 2.922614 2.559831 1.557912 0.000000 6 C 1.383088 2.402151 2.732644 2.559675 1.514871 7 H 1.087292 2.167840 3.378886 4.008393 3.491245 8 H 2.167916 1.087271 2.146488 3.490868 4.009189 9 H 3.385534 2.135448 1.088934 2.218967 3.541602 10 H 3.846107 3.388531 2.156643 1.098345 2.204235 11 H 3.387809 3.845057 3.324167 2.204367 1.098374 12 H 2.135364 3.385632 3.814360 3.541638 2.218972 13 H 3.004340 3.499554 3.281896 2.181123 1.098723 14 H 3.495427 3.001066 2.129231 1.098681 2.181209 15 C 3.638855 3.636759 3.896790 4.800843 4.801491 16 C 3.169037 2.843651 2.305059 2.847341 3.202947 17 C 2.845348 3.168789 3.015917 3.204960 2.848910 18 H 4.720541 4.718726 4.864206 5.703193 5.703528 19 H 3.984234 3.475666 2.523248 2.777877 3.448939 20 H 3.474389 3.982719 3.702055 3.450917 2.777580 21 H 3.546857 3.544391 4.142317 5.234349 5.235435 22 O 3.108306 3.590118 3.870858 4.387175 3.959198 23 O 3.593401 3.108453 2.952897 3.958629 4.387372 6 7 8 9 10 6 C 0.000000 7 H 2.146092 0.000000 8 H 3.379040 2.492397 0.000000 9 H 3.814600 4.270402 2.459192 0.000000 10 H 3.326359 4.925577 4.291217 2.505507 0.000000 11 H 2.156437 4.290553 4.924326 4.211279 2.344520 12 H 1.088919 2.458860 4.270403 4.890685 4.213635 13 H 2.129383 3.863702 4.540466 4.224100 2.895933 14 H 3.279010 4.535949 3.860391 2.586160 1.746799 15 C 3.901508 3.773243 3.769707 4.278112 5.003839 16 C 3.017942 3.915366 3.445987 2.706626 2.806180 17 C 2.309932 3.447648 3.914266 3.753771 3.335876 18 H 4.868602 4.818077 4.814965 5.143614 5.758775 19 H 3.704060 4.845984 4.096730 2.642378 2.339094 20 H 2.524448 4.095026 4.843904 4.485461 3.433127 21 H 4.147074 3.414567 3.410110 4.511093 5.616098 22 O 2.956569 3.276811 4.054290 4.554413 4.648727 23 O 3.875483 4.058928 3.276479 3.086474 4.027524 11 12 13 14 15 11 H 0.000000 12 H 2.505890 0.000000 13 H 1.746642 2.585999 0.000000 14 H 2.898535 4.221777 2.278913 0.000000 15 C 5.001459 4.283877 5.799102 5.796800 0.000000 16 C 3.330679 3.755821 4.281952 3.896577 2.257528 17 C 2.804493 2.711161 3.898572 4.283377 2.257120 18 H 5.755853 5.148952 6.734240 6.732631 1.102998 19 H 3.426949 4.486788 4.498120 3.758054 3.191175 20 H 2.336488 2.642944 3.756910 4.500158 3.191586 21 H 5.614460 4.517261 6.135090 6.131600 1.095717 22 O 4.025856 3.091382 4.914875 5.419256 1.422447 23 O 4.645259 4.559284 5.420875 4.913121 1.422113 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 2.957122 2.956084 0.000000 19 H 1.081172 2.209382 3.698252 0.000000 20 H 2.210197 1.081065 3.698539 2.687081 0.000000 21 H 3.043746 3.043673 1.802199 4.021657 4.021758 22 O 2.259016 1.389213 2.075651 3.251777 2.099887 23 O 1.389846 2.258934 2.075377 2.099954 3.252412 21 22 23 21 H 0.000000 22 O 2.066871 0.000000 23 O 2.067033 2.294852 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 -0.811929 0.708186 1.469462 2 6 0 -0.809547 -0.703108 1.471775 3 6 0 -1.097027 -1.365909 0.292046 4 6 0 -2.082998 -0.781673 -0.698886 5 6 0 -2.084040 0.776233 -0.702826 6 6 0 -1.102410 1.366727 0.288413 7 1 0 -0.374232 1.250777 2.303859 8 1 0 -0.370075 -1.241613 2.307859 9 1 0 -0.957759 -2.444885 0.245242 10 1 0 -1.889109 -1.177308 -1.704988 11 1 0 -1.887211 1.167205 -1.710211 12 1 0 -0.965267 2.445788 0.237795 13 1 0 -3.088936 1.136643 -0.443056 14 1 0 -3.086309 -1.142248 -0.433458 15 6 0 2.552177 0.000852 0.276255 16 6 0 0.755645 -0.691847 -0.902335 17 6 0 0.756424 0.690452 -0.904555 18 1 0 3.544603 0.001071 -0.205091 19 1 0 0.443990 -1.344659 -1.705852 20 1 0 0.442697 1.342421 -1.707807 21 1 0 2.662395 0.002035 1.366414 22 8 0 1.816024 1.147757 -0.131228 23 8 0 1.817406 -1.147094 -0.129621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399720 0.9974992 0.9284034 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 648.5644454050 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000915 0.000522 -0.000350 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424277 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000115626 0.000172263 -0.000091330 2 6 -0.000099041 -0.000201855 -0.000183778 3 6 -0.000065716 -0.000032077 0.000192620 4 6 0.000245433 0.000066264 -0.000069539 5 6 0.000167600 -0.000078192 -0.000063755 6 6 0.000027474 0.000069479 0.000090413 7 1 0.000127945 -0.000003347 -0.000060284 8 1 0.000140696 0.000005387 -0.000063530 9 1 0.000054219 0.000016938 -0.000023856 10 1 0.000007252 0.000021209 0.000004105 11 1 0.000008989 -0.000021893 0.000007469 12 1 0.000017134 -0.000008340 -0.000000543 13 1 0.000010216 0.000024435 0.000031831 14 1 0.000001534 -0.000023273 0.000034733 15 6 0.000052884 0.000046424 0.000166908 16 6 0.000005672 -0.000045166 -0.000650521 17 6 -0.000251106 0.000039785 -0.000530408 18 1 -0.000222143 0.000008452 -0.000314134 19 1 -0.000212895 0.000011819 0.000101137 20 1 -0.000175706 -0.000023015 0.000062149 21 1 -0.000088700 -0.000006990 -0.000217478 22 8 0.000274972 0.000450369 0.000785532 23 8 0.000088914 -0.000488675 0.000792259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792259 RMS 0.000216041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492808 RMS 0.000107378 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00008 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25508 0.25891 0.25957 0.28656 Eigenvalues --- 0.29609 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35269 0.35273 Eigenvalues --- 0.35973 0.36063 0.37399 0.38794 0.39099 Eigenvalues --- 0.41533 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56178 -0.56168 -0.17478 0.17478 -0.15248 D82 R21 D5 D11 D44 1 0.15224 0.12435 0.11768 -0.11764 -0.11198 RFO step: Lambda0=5.075493630D-09 Lambda=-4.61689426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05953261 RMS(Int)= 0.03365299 Iteration 2 RMS(Cart)= 0.04566964 RMS(Int)= 0.00473435 Iteration 3 RMS(Cart)= 0.00289425 RMS(Int)= 0.00397712 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00397712 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00397712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00038 -0.00134 2.66563 R2 2.61366 -0.00012 0.00000 0.00125 0.00078 2.61444 R3 2.05468 0.00001 0.00000 -0.00104 -0.00104 2.05365 R4 2.61419 -0.00019 0.00000 -0.00368 -0.00412 2.61007 R5 2.05464 0.00001 0.00000 -0.00067 -0.00067 2.05397 R6 2.86305 -0.00011 0.00000 -0.00244 -0.00156 2.86149 R7 2.05779 -0.00001 0.00000 -0.00001 -0.00001 2.05777 R8 4.35593 -0.00028 0.00000 0.02024 0.01978 4.37571 R9 2.94403 0.00002 0.00000 -0.00048 0.00185 2.94588 R10 2.07557 -0.00001 0.00000 0.00035 0.00035 2.07593 R11 2.07621 0.00002 0.00000 0.00051 0.00051 2.07672 R12 2.86269 -0.00008 0.00000 0.00083 0.00175 2.86444 R13 2.07563 -0.00001 0.00000 0.00001 0.00001 2.07564 R14 2.07629 0.00001 0.00000 -0.00026 -0.00026 2.07603 R15 2.05776 -0.00001 0.00000 0.00029 0.00029 2.05804 R16 4.36514 -0.00028 0.00000 -0.06139 -0.06173 4.30341 R17 2.08436 -0.00005 0.00000 0.00957 0.00957 2.09393 R18 2.07061 -0.00023 0.00000 -0.00729 -0.00729 2.06332 R19 2.68803 0.00004 0.00000 -0.00814 -0.00847 2.67956 R20 2.68740 0.00010 0.00000 -0.00195 -0.00298 2.68442 R21 2.61217 0.00020 0.00000 0.00173 0.00121 2.61338 R22 2.04312 -0.00001 0.00000 0.00041 0.00041 2.04352 R23 2.62643 0.00039 0.00000 0.00175 0.00160 2.62803 R24 2.04292 0.00000 0.00000 0.00221 0.00221 2.04513 R25 2.62523 0.00049 0.00000 0.01265 0.01335 2.63859 A1 2.06905 0.00000 0.00000 -0.00266 -0.00204 2.06700 A2 2.09104 0.00001 0.00000 0.00015 -0.00027 2.09078 A3 2.09699 -0.00003 0.00000 0.00093 0.00063 2.09763 A4 2.06846 0.00003 0.00000 0.00247 0.00313 2.07159 A5 2.09119 0.00000 0.00000 -0.00121 -0.00164 2.08955 A6 2.09725 -0.00004 0.00000 -0.00108 -0.00138 2.09587 A7 2.10395 0.00000 0.00000 0.00770 0.00720 2.11116 A8 2.07695 0.00001 0.00000 0.00065 -0.00020 2.07675 A9 1.70595 -0.00004 0.00000 -0.02081 -0.01996 1.68599 A10 2.02329 0.00003 0.00000 0.00123 0.00232 2.02561 A11 1.64225 -0.00005 0.00000 -0.00168 -0.00294 1.63931 A12 1.73624 -0.00001 0.00000 0.00040 0.00072 1.73696 A13 1.96894 0.00004 0.00000 -0.00004 -0.00042 1.96851 A14 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92235 A15 1.88570 -0.00004 0.00000 0.00198 0.00211 1.88781 A16 1.93693 -0.00001 0.00000 0.00044 0.00072 1.93766 A17 1.90518 -0.00001 0.00000 0.00001 -0.00005 1.90513 A18 1.83826 0.00002 0.00000 -0.00127 -0.00133 1.83693 A19 1.96894 0.00002 0.00000 -0.00025 -0.00057 1.96837 A20 1.93709 -0.00001 0.00000 -0.00082 -0.00055 1.93653 A21 1.90502 0.00000 0.00000 0.00160 0.00152 1.90655 A22 1.92331 0.00000 0.00000 -0.00110 -0.00099 1.92232 A23 1.88608 -0.00004 0.00000 -0.00053 -0.00044 1.88564 A24 1.83794 0.00001 0.00000 0.00125 0.00120 1.83914 A25 2.10511 -0.00001 0.00000 -0.00129 -0.00172 2.10339 A26 2.07724 0.00001 0.00000 -0.00221 -0.00291 2.07433 A27 1.70379 -0.00004 0.00000 -0.00220 -0.00136 1.70243 A28 2.02357 0.00004 0.00000 -0.00178 -0.00068 2.02289 A29 1.64025 -0.00005 0.00000 0.01409 0.01285 1.65309 A30 1.73631 0.00001 0.00000 0.00107 0.00135 1.73766 A31 1.92163 0.00022 0.00000 0.00797 0.00765 1.92928 A32 1.91821 -0.00018 0.00000 0.00569 0.01028 1.92849 A33 1.91824 -0.00017 0.00000 0.00559 0.01023 1.92847 A34 1.91368 -0.00014 0.00000 -0.00300 0.00318 1.91685 A35 1.91431 -0.00014 0.00000 -0.00904 -0.00284 1.91147 A36 1.87727 0.00041 0.00000 -0.00763 -0.02965 1.84762 A37 1.86890 0.00000 0.00000 -0.00951 -0.00914 1.85977 A38 1.54763 -0.00002 0.00000 -0.01585 -0.01617 1.53146 A39 1.80302 -0.00021 0.00000 -0.03291 -0.02853 1.77450 A40 2.21776 0.00000 0.00000 0.01144 0.01255 2.23031 A41 1.90500 0.00007 0.00000 -0.00171 -0.00946 1.89554 A42 2.02153 0.00005 0.00000 0.02266 0.02594 2.04747 A43 1.86657 0.00001 0.00000 0.01152 0.01166 1.87823 A44 1.54443 -0.00001 0.00000 0.01183 0.01130 1.55574 A45 1.80279 -0.00017 0.00000 -0.02868 -0.02391 1.77888 A46 2.21944 -0.00002 0.00000 -0.00363 -0.00226 2.21718 A47 1.90574 0.00004 0.00000 -0.00903 -0.01585 1.88990 A48 2.02243 0.00006 0.00000 0.01449 0.01821 2.04064 A49 1.86375 -0.00028 0.00000 -0.01800 -0.04370 1.82006 A50 1.86396 -0.00026 0.00000 -0.01995 -0.04738 1.81658 D1 0.00078 -0.00001 0.00000 -0.00851 -0.00850 -0.00772 D2 2.89856 -0.00005 0.00000 -0.00780 -0.00818 2.89038 D3 -2.89777 0.00004 0.00000 -0.00143 -0.00105 -2.89882 D4 0.00000 0.00000 0.00000 -0.00072 -0.00073 -0.00073 D5 0.58326 -0.00008 0.00000 0.00708 0.00712 0.59039 D6 -2.98702 0.00001 0.00000 -0.00723 -0.00677 -2.99379 D7 -1.14875 0.00000 0.00000 -0.00795 -0.00685 -1.15560 D8 -2.80222 -0.00013 0.00000 -0.00014 -0.00048 -2.80271 D9 -0.08932 -0.00003 0.00000 -0.01445 -0.01438 -0.10370 D10 1.74895 -0.00005 0.00000 -0.01517 -0.01446 1.73449 D11 -0.58618 0.00010 0.00000 0.01791 0.01791 -0.56827 D12 2.98870 -0.00002 0.00000 -0.00726 -0.00774 2.98096 D13 1.14927 0.00002 0.00000 0.00482 0.00360 1.15287 D14 2.80010 0.00014 0.00000 0.01722 0.01763 2.81773 D15 0.09180 0.00002 0.00000 -0.00795 -0.00802 0.08378 D16 -1.74763 0.00006 0.00000 0.00412 0.00331 -1.74432 D17 0.55694 -0.00008 0.00000 -0.02661 -0.02688 0.53007 D18 2.73257 -0.00007 0.00000 -0.02693 -0.02703 2.70554 D19 -1.55073 -0.00007 0.00000 -0.02795 -0.02799 -1.57873 D20 -3.00525 0.00002 0.00000 -0.00237 -0.00259 -3.00783 D21 -0.82962 0.00004 0.00000 -0.00270 -0.00275 -0.83237 D22 1.17026 0.00003 0.00000 -0.00372 -0.00371 1.16656 D23 -1.21430 -0.00001 0.00000 -0.00256 -0.00287 -1.21716 D24 0.96133 0.00001 0.00000 -0.00289 -0.00302 0.95831 D25 2.96121 0.00000 0.00000 -0.00390 -0.00398 2.95723 D26 -0.99285 0.00000 0.00000 -0.01344 -0.01220 -1.00505 D27 3.04616 0.00001 0.00000 -0.01767 -0.01784 3.02832 D28 1.01721 -0.00002 0.00000 -0.03405 -0.03853 0.97868 D29 1.12946 -0.00002 0.00000 -0.00940 -0.00860 1.12085 D30 -1.11472 0.00000 0.00000 -0.01362 -0.01424 -1.12896 D31 3.13952 -0.00003 0.00000 -0.03001 -0.03494 3.10459 D32 -3.10905 0.00001 0.00000 -0.00845 -0.00676 -3.11580 D33 0.92996 0.00002 0.00000 -0.01267 -0.01240 0.91757 D34 -1.09898 -0.00001 0.00000 -0.02906 -0.03309 -1.13207 D35 -0.00346 0.00001 0.00000 0.02449 0.02446 0.02100 D36 2.16476 0.00002 0.00000 0.02222 0.02230 2.18706 D37 -2.10036 0.00004 0.00000 0.02422 0.02434 -2.07602 D38 -2.17167 -0.00002 0.00000 0.02569 0.02560 -2.14608 D39 -0.00345 0.00000 0.00000 0.02343 0.02343 0.01998 D40 2.01461 0.00001 0.00000 0.02542 0.02548 2.04009 D41 2.09306 -0.00003 0.00000 0.02697 0.02682 2.11988 D42 -2.02191 -0.00001 0.00000 0.02471 0.02466 -1.99725 D43 -0.00384 0.00000 0.00000 0.02671 0.02670 0.02286 D44 -0.55104 0.00008 0.00000 -0.01645 -0.01622 -0.56727 D45 3.00670 -0.00001 0.00000 -0.00245 -0.00221 3.00449 D46 1.21664 0.00000 0.00000 -0.01059 -0.01022 1.20641 D47 -2.72681 0.00007 0.00000 -0.01435 -0.01432 -2.74113 D48 0.83093 -0.00002 0.00000 -0.00035 -0.00030 0.83063 D49 -0.95913 -0.00001 0.00000 -0.00849 -0.00832 -0.96745 D50 1.55670 0.00007 0.00000 -0.01497 -0.01498 1.54172 D51 -1.16875 -0.00002 0.00000 -0.00097 -0.00096 -1.16971 D52 -2.95880 -0.00001 0.00000 -0.00910 -0.00898 -2.96778 D53 0.99527 -0.00001 0.00000 -0.00351 -0.00478 0.99049 D54 -3.04363 -0.00003 0.00000 -0.00061 -0.00029 -3.04392 D55 -1.01458 0.00002 0.00000 0.01479 0.01900 -0.99558 D56 -1.12746 0.00002 0.00000 -0.00465 -0.00540 -1.13286 D57 1.11683 0.00000 0.00000 -0.00175 -0.00091 1.11592 D58 -3.13731 0.00005 0.00000 0.01365 0.01839 -3.11893 D59 3.11119 0.00000 0.00000 -0.00615 -0.00786 3.10333 D60 -0.92771 -0.00002 0.00000 -0.00325 -0.00336 -0.93107 D61 1.10133 0.00002 0.00000 0.01215 0.01593 1.11726 D62 1.96421 -0.00020 0.00000 -0.37058 -0.37345 1.59077 D63 -2.20440 -0.00013 0.00000 -0.35900 -0.35516 -2.55955 D64 -0.12374 -0.00014 0.00000 -0.37602 -0.37383 -0.49756 D65 -1.96567 0.00022 0.00000 0.38339 0.38619 -1.57948 D66 2.20252 0.00015 0.00000 0.37573 0.37191 2.57443 D67 0.12227 0.00015 0.00000 0.38889 0.38659 0.50886 D68 -0.00141 0.00000 0.00000 0.00987 0.00987 0.00846 D69 -1.76991 0.00001 0.00000 -0.01388 -0.01400 -1.78391 D70 1.93825 -0.00018 0.00000 -0.02177 -0.01933 1.91893 D71 1.77253 -0.00003 0.00000 -0.01392 -0.01372 1.75881 D72 0.00403 -0.00002 0.00000 -0.03766 -0.03759 -0.03356 D73 -2.57099 -0.00021 0.00000 -0.04555 -0.04292 -2.61392 D74 -1.94214 0.00020 0.00000 0.05338 0.05116 -1.89099 D75 2.57254 0.00021 0.00000 0.02963 0.02729 2.59983 D76 -0.00248 0.00003 0.00000 0.02174 0.02196 0.01948 D77 -2.05895 -0.00003 0.00000 -0.22812 -0.22434 -2.28329 D78 -0.07488 -0.00009 0.00000 -0.25551 -0.25152 -0.32640 D79 2.56531 0.00009 0.00000 -0.19963 -0.19773 2.36758 D80 2.06039 0.00000 0.00000 0.21683 0.21355 2.27394 D81 0.07878 0.00005 0.00000 0.22129 0.21777 0.29655 D82 -2.56740 -0.00008 0.00000 0.21987 0.21902 -2.34838 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.693070 0.001800 NO RMS Displacement 0.102072 0.001200 NO Predicted change in Energy=-5.014927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262656 0.384702 0.086838 2 6 0 -2.271377 -1.025860 0.086831 3 6 0 -2.579033 -1.687101 -1.086108 4 6 0 -3.554780 -1.095039 -2.081244 5 6 0 -3.553131 0.463836 -2.074140 6 6 0 -2.554313 1.045201 -1.093313 7 1 0 -1.810474 0.921874 0.916288 8 1 0 -1.824873 -1.567529 0.916661 9 1 0 -2.441103 -2.766130 -1.135428 10 1 0 -3.351492 -1.484700 -3.088027 11 1 0 -3.369078 0.861057 -3.081502 12 1 0 -2.414524 2.124253 -1.139995 13 1 0 -4.552605 0.825591 -1.796512 14 1 0 -4.561894 -1.455739 -1.829625 15 6 0 1.166259 -0.307544 -1.323363 16 6 0 -0.710440 -1.007495 -2.272762 17 6 0 -0.723901 0.375379 -2.270967 18 1 0 1.939356 -0.311489 -2.117152 19 1 0 -1.024941 -1.672159 -3.065673 20 1 0 -1.027641 1.025339 -3.081229 21 1 0 1.631446 -0.305168 -0.335560 22 8 0 0.320687 0.822544 -1.459502 23 8 0 0.320674 -1.442272 -1.447052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410589 0.000000 3 C 2.401721 1.381187 0.000000 4 C 2.925714 2.520409 1.514238 0.000000 5 C 2.518217 2.920940 2.559611 1.558892 0.000000 6 C 1.383503 2.400435 2.732423 2.560775 1.515799 7 H 1.086743 2.166587 3.377429 4.011950 3.491320 8 H 2.165979 1.086916 2.143394 3.493316 4.007270 9 H 3.384305 2.133368 1.088926 2.219773 3.542664 10 H 3.841874 3.384805 2.155305 1.098533 2.205769 11 H 3.389611 3.847563 3.331498 2.204839 1.098380 12 H 2.134061 3.383608 3.815283 3.542594 2.219468 13 H 2.997542 3.489821 3.273114 2.183013 1.098586 14 H 3.513766 3.017295 2.130277 1.098951 2.182237 15 C 3.771648 3.784437 3.998335 4.845899 4.840593 16 C 3.148857 2.829230 2.315525 2.852125 3.207049 17 C 2.815510 3.149184 3.016493 3.195622 2.837448 18 H 4.795744 4.806052 4.834377 5.549844 5.547107 19 H 3.962441 3.451027 2.516765 2.775293 3.455048 20 H 3.460105 3.973777 3.707379 3.447087 2.776259 21 H 3.977232 3.991220 4.494574 5.528857 5.522126 22 O 3.042456 3.539285 3.853066 4.368402 3.938645 23 O 3.516283 3.040547 2.932324 3.942324 4.362666 6 7 8 9 10 6 C 0.000000 7 H 2.146393 0.000000 8 H 3.376157 2.489444 0.000000 9 H 3.813244 4.267154 2.455086 0.000000 10 H 3.318852 4.919439 4.286601 2.506694 0.000000 11 H 2.156536 4.291302 4.926247 4.219577 2.345832 12 H 1.089070 2.457416 4.266939 4.890457 4.206813 13 H 2.129763 3.858476 4.530877 4.218522 2.906566 14 H 3.290477 4.556687 3.878900 2.587815 1.746278 15 C 3.965539 3.922811 3.943620 4.369556 4.990972 16 C 3.000755 3.886204 3.424620 2.716896 2.804913 17 C 2.277265 3.411436 3.892043 3.755969 3.321402 18 H 4.804364 4.978370 4.995106 5.116392 5.505641 19 H 3.689610 4.816854 4.063228 2.632135 2.334197 20 H 2.506578 4.074761 4.831321 4.489906 3.420617 21 H 4.462989 3.862586 3.886870 4.825119 5.813522 22 O 2.906768 3.193132 3.995251 4.539944 4.632533 23 O 3.818141 3.964386 3.194715 3.078493 4.022362 11 12 13 14 15 11 H 0.000000 12 H 2.505252 0.000000 13 H 1.747340 2.586297 0.000000 14 H 2.890943 4.231209 2.281588 0.000000 15 C 5.002595 4.332351 5.849211 5.863990 0.000000 16 C 3.348717 3.740977 4.283603 3.902690 2.216593 17 C 2.808881 2.682511 3.884170 4.275273 2.221945 18 H 5.521259 5.083693 6.598584 6.607437 1.108059 19 H 3.451436 4.477936 4.504879 3.752956 3.114350 20 H 2.347193 2.626680 3.757097 4.495909 3.111248 21 H 5.822845 4.787387 6.454106 6.474064 1.091861 22 O 4.030724 3.045966 4.884932 5.400663 1.417964 23 O 4.646614 4.505074 5.386480 4.897551 1.420535 16 17 18 19 20 16 C 0.000000 17 C 1.382940 0.000000 18 H 2.744094 2.754702 0.000000 19 H 1.081387 2.216888 3.396788 0.000000 20 H 2.210576 1.082234 3.394056 2.697543 0.000000 21 H 3.119366 3.123557 1.808016 4.047046 4.047183 22 O 2.252478 1.396280 2.082936 3.257920 2.118753 23 O 1.390692 2.252515 2.085147 2.117419 3.252320 21 22 23 21 H 0.000000 22 O 2.062297 0.000000 23 O 2.060715 2.264850 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 -0.827940 0.687841 1.470740 2 6 0 -0.843901 -0.722563 1.454385 3 6 0 -1.129741 -1.368790 0.267640 4 6 0 -2.080884 -0.760237 -0.741273 5 6 0 -2.071384 0.798426 -0.716275 6 6 0 -1.090843 1.363245 0.292271 7 1 0 -0.390886 1.213128 2.315765 8 1 0 -0.418071 -1.276005 2.287306 9 1 0 -0.996327 -2.447916 0.208919 10 1 0 -1.858069 -1.139538 -1.747880 11 1 0 -1.863747 1.206055 -1.714856 12 1 0 -0.944547 2.441990 0.260954 13 1 0 -3.074708 1.162378 -0.455943 14 1 0 -3.094998 -1.118346 -0.515384 15 6 0 2.626809 -0.006794 0.126301 16 6 0 0.767319 -0.685825 -0.870946 17 6 0 0.760923 0.696992 -0.853594 18 1 0 3.416710 -0.005891 -0.650778 19 1 0 0.466474 -1.339749 -1.677960 20 1 0 0.477959 1.357727 -1.662662 21 1 0 3.070726 -0.018127 1.123783 22 8 0 1.790163 1.129297 -0.014920 23 8 0 1.778254 -1.135481 -0.028424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701693 0.9967380 0.9245739 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 649.6656379483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006521 0.000964 0.002593 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489877782 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 -0.000146082 0.000239188 -0.000042153 2 6 -0.000328372 -0.000012178 0.000796383 3 6 0.000434653 -0.000386471 -0.000675565 4 6 -0.000135420 0.000508742 -0.000000396 5 6 0.000528902 -0.000409233 -0.000015090 6 6 -0.000303642 0.000086429 0.000134195 7 1 0.000193019 -0.000019245 -0.000053309 8 1 0.000087867 0.000001491 -0.000026801 9 1 -0.000277107 -0.000018363 -0.000003505 10 1 0.000051473 0.000129576 0.000110034 11 1 0.000007738 -0.000121969 0.000076056 12 1 0.000034838 -0.000052258 -0.000173038 13 1 0.000070375 -0.000025239 0.000105628 14 1 0.000144507 0.000006884 0.000074096 15 6 -0.001610391 -0.000464173 0.003391874 16 6 -0.004173735 -0.001590908 -0.000166102 17 6 -0.001252207 0.001674234 -0.000934002 18 1 -0.002303688 -0.000165188 0.000313804 19 1 0.000172480 0.000036064 -0.000200737 20 1 -0.000098185 0.000090632 0.000088710 21 1 -0.000719903 0.000223269 0.000700016 22 8 0.003691186 0.002126887 -0.001672246 23 8 0.005931694 -0.001858168 -0.001827849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005931694 RMS 0.001272691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075551 RMS 0.000583673 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00023 0.00186 0.00294 0.00414 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09996 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12542 0.14557 0.18545 0.18958 Eigenvalues --- 0.22663 0.25184 0.25516 0.25888 0.28318 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31774 Eigenvalues --- 0.31909 0.32732 0.33951 0.35263 0.35270 Eigenvalues --- 0.35972 0.36062 0.36910 0.38791 0.39040 Eigenvalues --- 0.41430 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 0.56292 0.56079 -0.17530 0.17448 -0.15620 D79 R21 D11 D5 D44 1 0.15461 -0.12353 0.11778 -0.11774 0.11206 RFO step: Lambda0=1.100364172D-05 Lambda=-1.81974968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05536689 RMS(Int)= 0.00369986 Iteration 2 RMS(Cart)= 0.00443997 RMS(Int)= 0.00123086 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00123085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66563 0.00053 0.00000 0.00270 0.00235 2.66798 R2 2.61444 0.00018 0.00000 -0.00112 -0.00130 2.61314 R3 2.05365 0.00003 0.00000 0.00061 0.00061 2.05426 R4 2.61007 0.00075 0.00000 0.00286 0.00271 2.61277 R5 2.05397 0.00002 0.00000 0.00032 0.00032 2.05429 R6 2.86149 -0.00008 0.00000 0.00015 0.00042 2.86191 R7 2.05777 -0.00002 0.00000 -0.00005 -0.00005 2.05772 R8 4.37571 -0.00021 0.00000 -0.01468 -0.01483 4.36088 R9 2.94588 -0.00024 0.00000 -0.00348 -0.00274 2.94314 R10 2.07593 -0.00014 0.00000 -0.00036 -0.00036 2.07556 R11 2.07672 -0.00012 0.00000 -0.00043 -0.00043 2.07629 R12 2.86444 -0.00031 0.00000 -0.00257 -0.00227 2.86218 R13 2.07564 -0.00011 0.00000 -0.00031 -0.00031 2.07533 R14 2.07603 -0.00005 0.00000 0.00027 0.00027 2.07630 R15 2.05804 -0.00004 0.00000 -0.00034 -0.00034 2.05770 R16 4.30341 -0.00024 0.00000 0.04079 0.04070 4.34411 R17 2.09393 -0.00183 0.00000 -0.00766 -0.00766 2.08627 R18 2.06332 0.00033 0.00000 0.00361 0.00361 2.06692 R19 2.67956 -0.00007 0.00000 0.00559 0.00557 2.68514 R20 2.68442 -0.00075 0.00000 0.00021 -0.00010 2.68432 R21 2.61338 0.00213 0.00000 0.00154 0.00135 2.61473 R22 2.04352 0.00008 0.00000 -0.00018 -0.00018 2.04335 R23 2.62803 0.00308 0.00000 0.00640 0.00628 2.63431 R24 2.04513 0.00002 0.00000 -0.00143 -0.00143 2.04369 R25 2.63859 0.00181 0.00000 -0.00410 -0.00385 2.63474 A1 2.06700 0.00011 0.00000 0.00145 0.00165 2.06865 A2 2.09078 -0.00005 0.00000 -0.00058 -0.00071 2.09006 A3 2.09763 -0.00006 0.00000 -0.00060 -0.00069 2.09694 A4 2.07159 -0.00010 0.00000 -0.00221 -0.00200 2.06959 A5 2.08955 0.00006 0.00000 0.00068 0.00054 2.09009 A6 2.09587 0.00003 0.00000 0.00044 0.00034 2.09621 A7 2.11116 -0.00031 0.00000 -0.00341 -0.00354 2.10762 A8 2.07675 0.00013 0.00000 0.00139 0.00111 2.07786 A9 1.68599 0.00017 0.00000 0.01030 0.01057 1.69657 A10 2.02561 0.00014 0.00000 -0.00260 -0.00225 2.02337 A11 1.63931 -0.00013 0.00000 0.00093 0.00052 1.63982 A12 1.73696 0.00003 0.00000 0.00005 0.00015 1.73711 A13 1.96851 0.00019 0.00000 0.00107 0.00095 1.96946 A14 1.92235 -0.00004 0.00000 -0.00014 -0.00010 1.92225 A15 1.88781 -0.00012 0.00000 -0.00137 -0.00133 1.88648 A16 1.93766 -0.00007 0.00000 -0.00093 -0.00085 1.93681 A17 1.90513 -0.00004 0.00000 0.00045 0.00043 1.90556 A18 1.83693 0.00008 0.00000 0.00090 0.00088 1.83782 A19 1.96837 0.00034 0.00000 0.00134 0.00126 1.96963 A20 1.93653 -0.00012 0.00000 -0.00020 -0.00011 1.93642 A21 1.90655 -0.00012 0.00000 -0.00102 -0.00105 1.90549 A22 1.92232 -0.00005 0.00000 0.00114 0.00116 1.92348 A23 1.88564 -0.00018 0.00000 -0.00105 -0.00103 1.88462 A24 1.83914 0.00010 0.00000 -0.00040 -0.00041 1.83874 A25 2.10339 -0.00021 0.00000 0.00101 0.00087 2.10426 A26 2.07433 0.00012 0.00000 0.00331 0.00306 2.07739 A27 1.70243 0.00021 0.00000 -0.00194 -0.00165 1.70078 A28 2.02289 0.00012 0.00000 0.00035 0.00068 2.02357 A29 1.65309 -0.00013 0.00000 -0.00648 -0.00688 1.64622 A30 1.73766 -0.00015 0.00000 -0.00260 -0.00252 1.73514 A31 1.92928 0.00122 0.00000 0.00310 0.00294 1.93222 A32 1.92849 -0.00160 0.00000 -0.01547 -0.01383 1.91466 A33 1.92847 -0.00176 0.00000 -0.01634 -0.01467 1.91379 A34 1.91685 -0.00024 0.00000 -0.00424 -0.00265 1.91420 A35 1.91147 0.00000 0.00000 0.00204 0.00368 1.91515 A36 1.84762 0.00241 0.00000 0.03196 0.02526 1.87288 A37 1.85977 -0.00006 0.00000 0.00661 0.00676 1.86652 A38 1.53146 0.00036 0.00000 0.01157 0.01145 1.54291 A39 1.77450 0.00046 0.00000 0.01333 0.01457 1.78906 A40 2.23031 -0.00025 0.00000 -0.00810 -0.00777 2.22254 A41 1.89554 -0.00027 0.00000 0.00818 0.00572 1.90126 A42 2.04747 0.00017 0.00000 -0.01653 -0.01545 2.03202 A43 1.87823 -0.00018 0.00000 -0.00836 -0.00834 1.86989 A44 1.55574 0.00027 0.00000 -0.00671 -0.00693 1.54881 A45 1.77888 0.00006 0.00000 0.00496 0.00650 1.78538 A46 2.21718 -0.00019 0.00000 0.00209 0.00255 2.21973 A47 1.88990 0.00009 0.00000 0.01365 0.01152 1.90142 A48 2.04064 0.00001 0.00000 -0.01053 -0.00943 2.03121 A49 1.82006 -0.00050 0.00000 0.03551 0.02755 1.84761 A50 1.81658 -0.00058 0.00000 0.04008 0.03134 1.84792 D1 -0.00772 0.00008 0.00000 0.00798 0.00798 0.00027 D2 2.89038 0.00003 0.00000 0.00308 0.00296 2.89334 D3 -2.89882 0.00006 0.00000 0.00686 0.00698 -2.89184 D4 -0.00073 0.00001 0.00000 0.00196 0.00196 0.00123 D5 0.59039 -0.00016 0.00000 -0.00728 -0.00726 0.58312 D6 -2.99379 -0.00008 0.00000 0.00466 0.00481 -2.98898 D7 -1.15560 -0.00010 0.00000 0.00137 0.00171 -1.15389 D8 -2.80271 -0.00014 0.00000 -0.00615 -0.00625 -2.80896 D9 -0.10370 -0.00006 0.00000 0.00579 0.00582 -0.09789 D10 1.73449 -0.00007 0.00000 0.00250 0.00272 1.73721 D11 -0.56827 0.00004 0.00000 -0.00848 -0.00849 -0.57676 D12 2.98096 0.00011 0.00000 0.00499 0.00484 2.98581 D13 1.15287 -0.00007 0.00000 -0.00166 -0.00205 1.15083 D14 2.81773 0.00009 0.00000 -0.00359 -0.00347 2.81426 D15 0.08378 0.00016 0.00000 0.00988 0.00986 0.09364 D16 -1.74432 -0.00002 0.00000 0.00323 0.00297 -1.74135 D17 0.53007 0.00000 0.00000 0.00920 0.00911 0.53918 D18 2.70554 0.00001 0.00000 0.00865 0.00862 2.71416 D19 -1.57873 0.00001 0.00000 0.00889 0.00888 -1.56984 D20 -3.00783 -0.00007 0.00000 -0.00300 -0.00306 -3.01090 D21 -0.83237 -0.00006 0.00000 -0.00354 -0.00355 -0.83592 D22 1.16656 -0.00005 0.00000 -0.00330 -0.00329 1.16327 D23 -1.21716 -0.00007 0.00000 -0.00293 -0.00303 -1.22020 D24 0.95831 -0.00006 0.00000 -0.00347 -0.00352 0.95478 D25 2.95723 -0.00005 0.00000 -0.00323 -0.00326 2.95397 D26 -1.00505 0.00009 0.00000 0.00482 0.00522 -0.99983 D27 3.02832 0.00024 0.00000 0.00811 0.00802 3.03634 D28 0.97868 -0.00003 0.00000 0.02172 0.02025 0.99894 D29 1.12085 -0.00022 0.00000 0.00308 0.00336 1.12421 D30 -1.12896 -0.00007 0.00000 0.00637 0.00615 -1.12281 D31 3.10459 -0.00034 0.00000 0.01999 0.01839 3.12298 D32 -3.11580 -0.00010 0.00000 0.00063 0.00119 -3.11462 D33 0.91757 0.00005 0.00000 0.00392 0.00399 0.92155 D34 -1.13207 -0.00022 0.00000 0.01753 0.01622 -1.11585 D35 0.02100 -0.00004 0.00000 -0.00801 -0.00801 0.01299 D36 2.18706 0.00006 0.00000 -0.00565 -0.00562 2.18144 D37 -2.07602 0.00005 0.00000 -0.00685 -0.00681 -2.08282 D38 -2.14608 -0.00007 0.00000 -0.00791 -0.00793 -2.15401 D39 0.01998 0.00003 0.00000 -0.00555 -0.00555 0.01444 D40 2.04009 0.00001 0.00000 -0.00675 -0.00673 2.03336 D41 2.11988 -0.00010 0.00000 -0.00873 -0.00878 2.11110 D42 -1.99725 0.00001 0.00000 -0.00638 -0.00639 -2.00364 D43 0.02286 -0.00001 0.00000 -0.00757 -0.00758 0.01528 D44 -0.56727 0.00006 0.00000 0.00725 0.00731 -0.55995 D45 3.00449 -0.00003 0.00000 -0.00506 -0.00498 2.99951 D46 1.20641 0.00019 0.00000 0.00116 0.00129 1.20771 D47 -2.74113 0.00000 0.00000 0.00565 0.00565 -2.73548 D48 0.83063 -0.00009 0.00000 -0.00666 -0.00664 0.82399 D49 -0.96745 0.00013 0.00000 -0.00044 -0.00037 -0.96782 D50 1.54172 0.00000 0.00000 0.00610 0.00609 1.54781 D51 -1.16971 -0.00008 0.00000 -0.00621 -0.00620 -1.17591 D52 -2.96778 0.00013 0.00000 0.00001 0.00007 -2.96772 D53 0.99049 -0.00001 0.00000 0.00263 0.00224 0.99273 D54 -3.04392 -0.00015 0.00000 0.00025 0.00040 -3.04352 D55 -0.99558 -0.00007 0.00000 -0.01164 -0.01031 -1.00589 D56 -1.13286 0.00019 0.00000 0.00328 0.00303 -1.12983 D57 1.11592 0.00005 0.00000 0.00090 0.00119 1.11711 D58 -3.11893 0.00013 0.00000 -0.01099 -0.00952 -3.12844 D59 3.10333 0.00013 0.00000 0.00489 0.00434 3.10768 D60 -0.93107 -0.00001 0.00000 0.00251 0.00250 -0.92857 D61 1.11726 0.00007 0.00000 -0.00938 -0.00820 1.10906 D62 1.59077 -0.00020 0.00000 0.18997 0.18892 1.77969 D63 -2.55955 0.00011 0.00000 0.18079 0.18183 -2.37772 D64 -0.49756 0.00134 0.00000 0.19895 0.19923 -0.29833 D65 -1.57948 -0.00018 0.00000 -0.20070 -0.19969 -1.77917 D66 2.57443 -0.00056 0.00000 -0.19528 -0.19625 2.37819 D67 0.50886 -0.00162 0.00000 -0.20910 -0.20946 0.29940 D68 0.00846 0.00001 0.00000 -0.00420 -0.00419 0.00427 D69 -1.78391 -0.00010 0.00000 0.01087 0.01091 -1.77300 D70 1.91893 0.00004 0.00000 0.00381 0.00457 1.92350 D71 1.75881 0.00033 0.00000 0.01329 0.01331 1.77212 D72 -0.03356 0.00022 0.00000 0.02836 0.02841 -0.00515 D73 -2.61392 0.00036 0.00000 0.02130 0.02208 -2.59184 D74 -1.89099 -0.00037 0.00000 -0.02591 -0.02653 -1.91751 D75 2.59983 -0.00048 0.00000 -0.01084 -0.01143 2.58840 D76 0.01948 -0.00035 0.00000 -0.01790 -0.01776 0.00171 D77 -2.28329 0.00158 0.00000 0.12214 0.12310 -2.16020 D78 -0.32640 0.00162 0.00000 0.13842 0.13946 -0.18694 D79 2.36758 0.00088 0.00000 0.10571 0.10619 2.47378 D80 2.27394 -0.00130 0.00000 -0.11364 -0.11440 2.15955 D81 0.29655 -0.00115 0.00000 -0.11161 -0.11239 0.18416 D82 -2.34838 -0.00096 0.00000 -0.12145 -0.12140 -2.46978 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.359196 0.001800 NO RMS Displacement 0.055307 0.001200 NO Predicted change in Energy=-1.200887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228684 0.388258 0.077259 2 6 0 -2.233577 -1.023567 0.077888 3 6 0 -2.557394 -1.684369 -1.092633 4 6 0 -3.558003 -1.093833 -2.064042 5 6 0 -3.560079 0.463596 -2.057686 6 6 0 -2.548445 1.049200 -1.094527 7 1 0 -1.759710 0.926453 0.897090 8 1 0 -1.769347 -1.564298 0.898774 9 1 0 -2.422560 -2.763604 -1.145265 10 1 0 -3.377895 -1.482563 -3.075379 11 1 0 -3.395606 0.860588 -3.068341 12 1 0 -2.409069 2.127825 -1.147647 13 1 0 -4.556003 0.821984 -1.762900 14 1 0 -4.557303 -1.457284 -1.787456 15 6 0 1.138516 -0.313619 -1.279246 16 6 0 -0.724746 -1.009986 -2.322261 17 6 0 -0.727391 0.373666 -2.324128 18 1 0 2.022730 -0.314513 -1.940304 19 1 0 -1.052901 -1.667572 -3.115413 20 1 0 -1.054708 1.025544 -3.122570 21 1 0 1.441368 -0.310478 -0.228246 22 8 0 0.339022 0.829363 -1.550167 23 8 0 0.341950 -1.459238 -1.545337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411834 0.000000 3 C 2.402599 1.382619 0.000000 4 C 2.923842 2.519306 1.514459 0.000000 5 C 2.517197 2.920948 2.559386 1.557443 0.000000 6 C 1.382814 2.402096 2.733584 2.559640 1.514599 7 H 1.087066 2.167538 3.378119 4.010451 3.490884 8 H 2.167569 1.087085 2.145026 3.492693 4.007460 9 H 3.386206 2.135309 1.088898 2.218449 3.541368 10 H 3.841847 3.385739 2.155279 1.098341 2.203730 11 H 3.388156 3.846961 3.329088 2.203350 1.098215 12 H 2.135188 3.385854 3.815475 3.541032 2.218705 13 H 2.998453 3.491164 3.274981 2.181065 1.098730 14 H 3.507942 3.011200 2.129316 1.098725 2.181114 15 C 3.697402 3.703627 3.946332 4.825135 4.825643 16 C 3.158262 2.835044 2.307678 2.846235 3.206331 17 C 2.832094 3.160781 3.016786 3.198994 2.846612 18 H 4.758043 4.763612 4.855160 5.636242 5.637995 19 H 3.975181 3.464954 2.520996 2.776705 3.456386 20 H 3.467458 3.978885 3.704367 3.446553 2.779685 21 H 3.748446 3.755986 4.315650 5.383075 5.381497 22 O 3.071841 3.564011 3.862306 4.376020 3.948968 23 O 3.557277 3.075387 2.943097 3.951228 4.380139 6 7 8 9 10 6 C 0.000000 7 H 2.145626 0.000000 8 H 3.377961 2.490770 0.000000 9 H 3.815219 4.269322 2.458275 0.000000 10 H 3.319877 4.919593 4.288123 2.505807 0.000000 11 H 2.156200 4.290121 4.925728 4.216611 2.343228 12 H 1.088889 2.458844 4.269527 4.891449 4.205910 13 H 2.128060 3.860793 4.532583 4.217760 2.901978 14 H 3.286050 4.551430 3.872982 2.583798 1.746536 15 C 3.935108 3.830657 3.842348 4.324540 4.999049 16 C 3.012218 3.896816 3.431257 2.709810 2.798163 17 C 2.298804 3.427463 3.902367 3.755766 3.321917 18 H 4.844656 4.888522 4.899201 5.137191 5.640876 19 H 3.701551 4.829982 4.078928 2.637941 2.332686 20 H 2.518882 4.082220 4.836238 4.487583 3.419068 21 H 4.303228 3.611548 3.626421 4.667836 5.718850 22 O 2.931450 3.225395 4.021460 4.549691 4.635379 23 O 3.853553 4.009233 3.231453 3.082846 4.022289 11 12 13 14 15 11 H 0.000000 12 H 2.503640 0.000000 13 H 1.747051 2.587100 0.000000 14 H 2.891839 4.228152 2.279401 0.000000 15 C 5.013770 4.308518 5.826754 5.831690 0.000000 16 C 3.345023 3.750003 4.283402 3.895457 2.246009 17 C 2.812529 2.699856 3.895413 4.278857 2.246274 18 H 5.657888 5.121929 6.678535 6.680279 1.104007 19 H 3.447039 4.485123 4.505431 3.753468 3.163386 20 H 2.347330 2.636217 3.761544 4.496125 3.162504 21 H 5.730083 4.649353 6.293337 6.303202 1.093769 22 O 4.031535 3.065947 4.899651 5.409164 1.420913 23 O 4.655154 4.537982 5.407518 4.905232 1.420481 16 17 18 19 20 16 C 0.000000 17 C 1.383656 0.000000 18 H 2.859755 2.860782 0.000000 19 H 1.081293 2.213310 3.559657 0.000000 20 H 2.211957 1.081477 3.558669 2.693126 0.000000 21 H 3.092937 3.092618 1.808076 4.049545 4.048760 22 O 2.260738 1.394242 2.072566 3.259161 2.110313 23 O 1.394015 2.260429 2.071573 2.110486 3.257676 21 22 23 21 H 0.000000 22 O 2.064432 0.000000 23 O 2.064728 2.288607 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 -0.814506 0.702133 1.468338 2 6 0 -0.820940 -0.709684 1.465593 3 6 0 -1.111140 -1.367472 0.284605 4 6 0 -2.082306 -0.773600 -0.714263 5 6 0 -2.082885 0.783812 -0.704408 6 6 0 -1.099186 1.366082 0.289227 7 1 0 -0.369099 1.237938 2.302747 8 1 0 -0.381472 -1.252797 2.298449 9 1 0 -0.975992 -2.446740 0.233464 10 1 0 -1.873153 -1.160254 -1.720795 11 1 0 -1.888531 1.182894 -1.708916 12 1 0 -0.957152 2.444663 0.242669 13 1 0 -3.086607 1.142677 -0.438018 14 1 0 -3.089652 -1.136527 -0.467817 15 6 0 2.590123 -0.000544 0.209162 16 6 0 0.757373 -0.692420 -0.889423 17 6 0 0.756279 0.691235 -0.888200 18 1 0 3.493269 -0.000961 -0.425787 19 1 0 0.451817 -1.347839 -1.693324 20 1 0 0.453130 1.345287 -1.694369 21 1 0 2.862147 -0.000121 1.268565 22 8 0 1.800120 1.143962 -0.082380 23 8 0 1.800432 -1.144646 -0.082703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525277 0.9972322 0.9258757 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 648.8370700446 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004540 -0.001378 -0.001761 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575188 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000111813 -0.000097263 -0.000074911 2 6 -0.000002309 0.000065876 -0.000167977 3 6 0.000129691 0.000122492 0.000092749 4 6 -0.000031248 -0.000078008 0.000001030 5 6 -0.000033533 0.000064034 -0.000006262 6 6 -0.000061667 -0.000061517 0.000144709 7 1 -0.000007648 -0.000006879 0.000006846 8 1 -0.000016325 0.000004728 0.000016482 9 1 0.000021863 -0.000006233 0.000065414 10 1 -0.000021748 -0.000016747 -0.000019618 11 1 0.000026560 0.000021937 -0.000017994 12 1 0.000042293 0.000007029 0.000027364 13 1 -0.000010717 0.000006992 -0.000049707 14 1 -0.000006075 -0.000006622 0.000003327 15 6 -0.000318015 0.000230216 -0.001249792 16 6 0.001052336 0.000374925 0.000456410 17 6 0.000765074 -0.000355492 0.000248374 18 1 0.000618267 0.000060068 0.000279741 19 1 -0.000030735 0.000002305 0.000029162 20 1 -0.000116768 0.000017547 0.000087334 21 1 -0.000246147 -0.000060054 -0.000130386 22 8 -0.000710578 -0.000281449 0.000123525 23 8 -0.001154383 -0.000007886 0.000134179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249792 RMS 0.000309732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038174 RMS 0.000156491 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00024 0.00189 0.00397 0.00462 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02528 0.02833 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09535 0.10113 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18980 Eigenvalues --- 0.23116 0.25513 0.25766 0.25890 0.28657 Eigenvalues --- 0.29143 0.29884 0.30411 0.31510 0.31910 Eigenvalues --- 0.31961 0.32746 0.33963 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37264 0.38792 0.39083 Eigenvalues --- 0.41527 0.41588 0.43839 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56305 -0.56068 -0.17450 0.17440 0.15699 D79 R21 D5 D11 D44 1 -0.15613 0.12389 0.11784 -0.11747 -0.11222 RFO step: Lambda0=6.776356107D-07 Lambda=-2.77368051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033938 RMS(Int)= 0.00007171 Iteration 2 RMS(Cart)= 0.00008298 RMS(Int)= 0.00002545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66798 -0.00015 0.00000 -0.00081 -0.00078 2.66720 R2 2.61314 -0.00007 0.00000 -0.00112 -0.00111 2.61203 R3 2.05426 0.00000 0.00000 0.00010 0.00010 2.05435 R4 2.61277 -0.00015 0.00000 0.00132 0.00133 2.61410 R5 2.05429 0.00000 0.00000 -0.00007 -0.00007 2.05423 R6 2.86191 0.00002 0.00000 0.00117 0.00116 2.86307 R7 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R8 4.36088 -0.00004 0.00000 -0.02990 -0.02991 4.33097 R9 2.94314 0.00001 0.00000 0.00041 0.00039 2.94353 R10 2.07556 0.00002 0.00000 -0.00017 -0.00017 2.07539 R11 2.07629 0.00001 0.00000 -0.00015 -0.00015 2.07614 R12 2.86218 0.00002 0.00000 -0.00071 -0.00071 2.86146 R13 2.07533 0.00003 0.00000 0.00037 0.00037 2.07570 R14 2.07630 0.00000 0.00000 0.00014 0.00014 2.07644 R15 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R16 4.34411 -0.00002 0.00000 0.02276 0.02275 4.36686 R17 2.08627 0.00033 0.00000 0.00105 0.00105 2.08732 R18 2.06692 -0.00020 0.00000 -0.00048 -0.00048 2.06645 R19 2.68514 -0.00031 0.00000 0.00015 0.00015 2.68529 R20 2.68432 -0.00003 0.00000 -0.00084 -0.00083 2.68349 R21 2.61473 -0.00033 0.00000 -0.00047 -0.00048 2.61425 R22 2.04335 -0.00001 0.00000 0.00061 0.00061 2.04396 R23 2.63431 -0.00104 0.00000 -0.00016 -0.00016 2.63415 R24 2.04369 -0.00002 0.00000 -0.00056 -0.00056 2.04313 R25 2.63474 -0.00084 0.00000 -0.00567 -0.00567 2.62907 A1 2.06865 -0.00001 0.00000 0.00150 0.00148 2.07014 A2 2.09006 0.00000 0.00000 -0.00009 -0.00009 2.08998 A3 2.09694 0.00002 0.00000 -0.00075 -0.00074 2.09619 A4 2.06959 0.00002 0.00000 -0.00188 -0.00189 2.06770 A5 2.09009 -0.00002 0.00000 0.00050 0.00051 2.09060 A6 2.09621 0.00000 0.00000 0.00114 0.00115 2.09736 A7 2.10762 0.00005 0.00000 -0.00424 -0.00434 2.10328 A8 2.07786 -0.00003 0.00000 -0.00133 -0.00134 2.07652 A9 1.69657 -0.00005 0.00000 0.00665 0.00668 1.70324 A10 2.02337 -0.00002 0.00000 -0.00020 -0.00020 2.02316 A11 1.63982 0.00005 0.00000 0.00836 0.00837 1.64819 A12 1.73711 0.00001 0.00000 -0.00104 -0.00104 1.73608 A13 1.96946 -0.00004 0.00000 -0.00014 -0.00025 1.96921 A14 1.92225 0.00001 0.00000 0.00082 0.00086 1.92311 A15 1.88648 0.00002 0.00000 -0.00164 -0.00160 1.88487 A16 1.93681 0.00002 0.00000 -0.00045 -0.00042 1.93639 A17 1.90556 0.00001 0.00000 0.00028 0.00032 1.90588 A18 1.83782 -0.00001 0.00000 0.00117 0.00115 1.83897 A19 1.96963 -0.00006 0.00000 -0.00049 -0.00060 1.96903 A20 1.93642 0.00003 0.00000 0.00062 0.00064 1.93706 A21 1.90549 0.00002 0.00000 -0.00028 -0.00024 1.90525 A22 1.92348 0.00001 0.00000 -0.00101 -0.00098 1.92250 A23 1.88462 0.00003 0.00000 0.00239 0.00243 1.88704 A24 1.83874 -0.00002 0.00000 -0.00121 -0.00123 1.83751 A25 2.10426 0.00006 0.00000 0.00440 0.00433 2.10859 A26 2.07739 -0.00002 0.00000 0.00016 0.00015 2.07754 A27 1.70078 -0.00007 0.00000 -0.00624 -0.00622 1.69457 A28 2.02357 -0.00003 0.00000 0.00062 0.00062 2.02419 A29 1.64622 0.00004 0.00000 -0.00678 -0.00678 1.63944 A30 1.73514 0.00001 0.00000 0.00079 0.00080 1.73593 A31 1.93222 -0.00020 0.00000 -0.00246 -0.00245 1.92977 A32 1.91466 0.00032 0.00000 0.00363 0.00362 1.91828 A33 1.91379 0.00042 0.00000 0.00442 0.00441 1.91821 A34 1.91420 -0.00024 0.00000 -0.00350 -0.00350 1.91071 A35 1.91515 -0.00033 0.00000 -0.00196 -0.00197 1.91318 A36 1.87288 0.00003 0.00000 -0.00004 -0.00005 1.87282 A37 1.86652 0.00000 0.00000 0.00641 0.00638 1.87290 A38 1.54291 0.00002 0.00000 0.00901 0.00906 1.55197 A39 1.78906 -0.00027 0.00000 -0.00265 -0.00263 1.78643 A40 2.22254 -0.00001 0.00000 -0.00521 -0.00527 2.21727 A41 1.90126 0.00019 0.00000 -0.00083 -0.00084 1.90042 A42 2.03202 -0.00007 0.00000 -0.00134 -0.00137 2.03066 A43 1.86989 0.00003 0.00000 -0.00613 -0.00616 1.86374 A44 1.54881 -0.00002 0.00000 -0.01008 -0.01005 1.53876 A45 1.78538 -0.00022 0.00000 -0.00020 -0.00018 1.78520 A46 2.21973 0.00003 0.00000 0.00470 0.00461 2.22435 A47 1.90142 0.00009 0.00000 0.00154 0.00151 1.90293 A48 2.03121 -0.00003 0.00000 0.00311 0.00306 2.03427 A49 1.84761 -0.00019 0.00000 -0.00114 -0.00115 1.84646 A50 1.84792 -0.00024 0.00000 -0.00051 -0.00053 1.84739 D1 0.00027 0.00002 0.00000 0.00268 0.00268 0.00295 D2 2.89334 0.00002 0.00000 0.00178 0.00179 2.89513 D3 -2.89184 0.00000 0.00000 -0.00013 -0.00014 -2.89198 D4 0.00123 0.00001 0.00000 -0.00103 -0.00103 0.00020 D5 0.58312 -0.00001 0.00000 -0.00817 -0.00820 0.57493 D6 -2.98898 0.00002 0.00000 0.00554 0.00553 -2.98346 D7 -1.15389 -0.00002 0.00000 0.00271 0.00272 -1.15117 D8 -2.80896 0.00000 0.00000 -0.00525 -0.00527 -2.81423 D9 -0.09789 0.00003 0.00000 0.00846 0.00846 -0.08943 D10 1.73721 -0.00001 0.00000 0.00563 0.00565 1.74286 D11 -0.57676 -0.00001 0.00000 -0.01080 -0.01077 -0.58753 D12 2.98581 0.00000 0.00000 0.00476 0.00477 2.99058 D13 1.15083 0.00003 0.00000 0.00230 0.00230 1.15312 D14 2.81426 -0.00002 0.00000 -0.00980 -0.00978 2.80448 D15 0.09364 -0.00001 0.00000 0.00576 0.00576 0.09939 D16 -1.74135 0.00002 0.00000 0.00330 0.00329 -1.73806 D17 0.53918 0.00000 0.00000 0.02523 0.02523 0.56441 D18 2.71416 0.00000 0.00000 0.02517 0.02515 2.73931 D19 -1.56984 -0.00001 0.00000 0.02609 0.02609 -1.54376 D20 -3.01090 -0.00001 0.00000 0.00991 0.00992 -3.00098 D21 -0.83592 -0.00001 0.00000 0.00985 0.00984 -0.82608 D22 1.16327 -0.00001 0.00000 0.01077 0.01078 1.17404 D23 -1.22020 0.00002 0.00000 0.01300 0.01302 -1.20717 D24 0.95478 0.00002 0.00000 0.01294 0.01295 0.96773 D25 2.95397 0.00002 0.00000 0.01386 0.01388 2.96785 D26 -0.99983 -0.00003 0.00000 0.00881 0.00884 -0.99100 D27 3.03634 -0.00003 0.00000 0.00971 0.00968 3.04602 D28 0.99894 0.00007 0.00000 0.00919 0.00918 1.00812 D29 1.12421 0.00002 0.00000 0.00714 0.00716 1.13137 D30 -1.12281 0.00003 0.00000 0.00804 0.00801 -1.11480 D31 3.12298 0.00012 0.00000 0.00751 0.00751 3.13049 D32 -3.11462 0.00001 0.00000 0.00864 0.00867 -3.10595 D33 0.92155 0.00001 0.00000 0.00954 0.00951 0.93107 D34 -1.11585 0.00011 0.00000 0.00902 0.00901 -1.10683 D35 0.01299 -0.00001 0.00000 -0.02924 -0.02923 -0.01624 D36 2.18144 -0.00003 0.00000 -0.03046 -0.03048 2.15096 D37 -2.08282 -0.00002 0.00000 -0.03175 -0.03174 -2.11456 D38 -2.15401 0.00000 0.00000 -0.02987 -0.02985 -2.18386 D39 0.01444 -0.00002 0.00000 -0.03110 -0.03110 -0.01666 D40 2.03336 -0.00001 0.00000 -0.03238 -0.03236 2.00100 D41 2.11110 0.00000 0.00000 -0.03120 -0.03120 2.07989 D42 -2.00364 -0.00002 0.00000 -0.03243 -0.03245 -2.03609 D43 0.01528 -0.00001 0.00000 -0.03371 -0.03371 -0.01843 D44 -0.55995 0.00003 0.00000 0.02289 0.02289 -0.53706 D45 2.99951 0.00000 0.00000 0.00973 0.00972 3.00923 D46 1.20771 -0.00003 0.00000 0.01222 0.01220 1.21990 D47 -2.73548 0.00003 0.00000 0.02322 0.02324 -2.71224 D48 0.82399 0.00000 0.00000 0.01006 0.01006 0.83405 D49 -0.96782 -0.00002 0.00000 0.01255 0.01254 -0.95528 D50 1.54781 0.00003 0.00000 0.02387 0.02387 1.57169 D51 -1.17591 0.00000 0.00000 0.01071 0.01070 -1.16522 D52 -2.96772 -0.00002 0.00000 0.01320 0.01317 -2.95454 D53 0.99273 0.00001 0.00000 0.00901 0.00898 1.00171 D54 -3.04352 0.00004 0.00000 0.00888 0.00890 -3.03462 D55 -1.00589 -0.00001 0.00000 0.00971 0.00971 -0.99618 D56 -1.12983 -0.00005 0.00000 0.00691 0.00690 -1.12293 D57 1.11711 -0.00002 0.00000 0.00679 0.00681 1.12392 D58 -3.12844 -0.00007 0.00000 0.00762 0.00762 -3.12082 D59 3.10768 -0.00003 0.00000 0.00767 0.00765 3.11532 D60 -0.92857 0.00000 0.00000 0.00754 0.00756 -0.92101 D61 1.10906 -0.00005 0.00000 0.00837 0.00837 1.11744 D62 1.77969 0.00040 0.00000 0.00079 0.00079 1.78048 D63 -2.37772 0.00021 0.00000 -0.00218 -0.00218 -2.37990 D64 -0.29833 -0.00030 0.00000 -0.00650 -0.00650 -0.30483 D65 -1.77917 -0.00032 0.00000 -0.00779 -0.00780 -1.78697 D66 2.37819 -0.00013 0.00000 -0.00633 -0.00633 2.37186 D67 0.29940 0.00032 0.00000 -0.00102 -0.00102 0.29839 D68 0.00427 0.00001 0.00000 -0.01049 -0.01049 -0.00622 D69 -1.77300 0.00000 0.00000 0.00596 0.00600 -1.76700 D70 1.92350 -0.00019 0.00000 -0.01295 -0.01295 1.91055 D71 1.77212 0.00003 0.00000 0.00456 0.00451 1.77663 D72 -0.00515 0.00002 0.00000 0.02100 0.02100 0.01585 D73 -2.59184 -0.00017 0.00000 0.00210 0.00206 -2.58978 D74 -1.91751 0.00023 0.00000 -0.01012 -0.01013 -1.92764 D75 2.58840 0.00022 0.00000 0.00632 0.00636 2.59476 D76 0.00171 0.00004 0.00000 -0.01258 -0.01259 -0.01087 D77 -2.16020 -0.00015 0.00000 0.00254 0.00256 -2.15764 D78 -0.18694 -0.00021 0.00000 0.00819 0.00818 -0.17877 D79 2.47378 -0.00002 0.00000 -0.00608 -0.00611 2.46766 D80 2.15955 0.00014 0.00000 0.00519 0.00516 2.16471 D81 0.18416 0.00018 0.00000 0.01158 0.01159 0.19575 D82 -2.46978 0.00000 0.00000 -0.00566 -0.00566 -2.47544 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.050186 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.380053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232381 0.390451 0.077570 2 6 0 -2.226638 -1.020958 0.076460 3 6 0 -2.544371 -1.680766 -1.097115 4 6 0 -3.559353 -1.095751 -2.057853 5 6 0 -3.558048 0.461887 -2.063731 6 6 0 -2.558266 1.051924 -1.091537 7 1 0 -1.768661 0.931092 0.898846 8 1 0 -1.758884 -1.559650 0.896638 9 1 0 -2.405620 -2.759546 -1.149982 10 1 0 -3.396549 -1.492339 -3.068976 11 1 0 -3.377757 0.851300 -3.074851 12 1 0 -2.421806 2.130973 -1.143874 13 1 0 -4.557929 0.824456 -1.787779 14 1 0 -4.554196 -1.455091 -1.760899 15 6 0 1.136441 -0.322202 -1.280499 16 6 0 -0.729845 -1.006624 -2.324150 17 6 0 -0.722789 0.376758 -2.322462 18 1 0 2.025057 -0.319010 -1.936556 19 1 0 -1.056391 -1.655527 -3.125513 20 1 0 -1.053370 1.036783 -3.112418 21 1 0 1.435485 -0.326413 -0.228676 22 8 0 0.338150 0.824023 -1.541490 23 8 0 0.337885 -1.464214 -1.553689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411421 0.000000 3 C 2.401492 1.383322 0.000000 4 C 2.920562 2.517343 1.515074 0.000000 5 C 2.519457 2.924363 2.559853 1.557650 0.000000 6 C 1.382229 2.402297 2.732731 2.558994 1.514222 7 H 1.087117 2.167155 3.377483 4.007086 3.492695 8 H 2.167480 1.087049 2.146325 3.490833 4.010909 9 H 3.385171 2.135154 1.088951 2.218906 3.541279 10 H 3.847199 3.388903 2.156374 1.098251 2.203543 11 H 3.385562 3.842029 3.319237 2.204148 1.098413 12 H 2.134766 3.385554 3.813996 3.541345 2.218790 13 H 3.012650 3.509396 3.287487 2.181121 1.098803 14 H 3.489530 2.996979 2.128599 1.098645 2.181473 15 C 3.701511 3.693223 3.927811 4.822150 4.823533 16 C 3.158748 2.829050 2.291852 2.843408 3.197354 17 C 2.835349 3.157530 3.008826 3.206929 2.848312 18 H 4.762963 4.756246 4.841354 5.639474 5.638886 19 H 3.978532 3.467678 2.515774 2.778141 3.445158 20 H 3.461767 3.972380 3.697242 3.455395 2.775547 21 H 3.749790 3.739873 4.292751 5.374587 5.378124 22 O 3.068708 3.549627 3.844524 4.375236 3.947687 23 O 3.564696 3.070935 2.926219 3.946950 4.375877 6 7 8 9 10 6 C 0.000000 7 H 2.144691 0.000000 8 H 3.378190 2.490763 0.000000 9 H 3.814973 4.268984 2.458999 0.000000 10 H 3.329603 4.926119 4.290988 2.504055 0.000000 11 H 2.155308 4.287870 4.919976 4.205756 2.343722 12 H 1.088903 2.457442 4.268941 4.890550 4.217172 13 H 2.129589 3.874189 4.552440 4.228982 2.890987 14 H 3.273669 4.530709 3.858395 2.586735 1.747168 15 C 3.946490 3.841863 3.828068 4.301613 5.011573 16 C 3.016633 3.901485 3.426111 2.694369 2.811049 17 C 2.310844 3.431903 3.896892 3.747403 3.346610 18 H 4.858020 4.898424 4.887165 5.119161 5.661527 19 H 3.704454 4.836672 4.084164 2.634768 2.346523 20 H 2.519702 4.075911 4.828224 4.482393 3.448019 21 H 4.312121 3.622041 3.604331 4.639292 5.724967 22 O 2.940003 3.225734 4.002989 4.530289 4.652604 23 O 3.864224 4.023675 3.226400 3.060668 4.030247 11 12 13 14 15 11 H 0.000000 12 H 2.506009 0.000000 13 H 1.746448 2.585464 0.000000 14 H 2.903432 4.217543 2.279709 0.000000 15 C 4.997478 4.324102 5.830781 5.822161 0.000000 16 C 3.320674 3.755037 4.277239 3.891533 2.245142 17 C 2.800024 2.711642 3.898027 4.283772 2.242981 18 H 5.644089 5.138614 6.683214 6.678930 1.104563 19 H 3.416942 4.486518 4.494510 3.759918 3.160750 20 H 2.332079 2.635343 3.752557 4.504644 3.161968 21 H 5.714458 4.664229 6.298914 6.284736 1.093517 22 O 4.019939 3.079541 4.902270 5.401625 1.420992 23 O 4.634818 4.550738 5.409418 4.896476 1.420040 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 2.865751 2.860712 0.000000 19 H 1.081615 2.210512 3.563035 0.000000 20 H 2.213944 1.081179 3.563361 2.692344 0.000000 21 H 3.089070 3.088128 1.806794 4.045696 4.045822 22 O 2.259301 1.391242 2.075634 3.256078 2.109362 23 O 1.393932 2.259473 2.074760 2.109795 3.258867 21 22 23 21 H 0.000000 22 O 2.061827 0.000000 23 O 2.062760 2.288270 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 -0.820415 0.715639 1.462239 2 6 0 -0.810807 -0.695720 1.471422 3 6 0 -1.092601 -1.364761 0.293901 4 6 0 -2.080899 -0.789545 -0.700001 5 6 0 -2.083657 0.768009 -0.717014 6 6 0 -1.114077 1.367847 0.279469 7 1 0 -0.382162 1.263445 2.292700 8 1 0 -0.365557 -1.227211 2.308647 9 1 0 -0.949446 -2.443479 0.252816 10 1 0 -1.887784 -1.192817 -1.703114 11 1 0 -1.875197 1.150766 -1.725257 12 1 0 -0.979090 2.446893 0.223365 13 1 0 -3.092097 1.129601 -0.472744 14 1 0 -3.082950 -1.149678 -0.429413 15 6 0 2.588274 0.003223 0.207452 16 6 0 0.754885 -0.694037 -0.884873 17 6 0 0.758130 0.689336 -0.892906 18 1 0 3.495518 0.004361 -0.422600 19 1 0 0.453465 -1.349560 -1.690681 20 1 0 0.448790 1.342773 -1.696820 21 1 0 2.856720 0.007347 1.267498 22 8 0 1.794771 1.145230 -0.084766 23 8 0 1.801077 -1.143027 -0.080550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533465 0.9985940 0.9270483 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 649.0979259886 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004311 -0.000179 -0.001724 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490579223 A.U. after 11 cycles NFock= 11 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 -0.000076392 -0.000034483 0.000180311 2 6 0.000069356 -0.000070742 -0.000165692 3 6 -0.000206444 0.000074795 0.000188441 4 6 0.000190441 -0.000040783 -0.000012119 5 6 -0.000156759 -0.000039707 -0.000013855 6 6 0.000221630 0.000112657 -0.000178135 7 1 -0.000014966 0.000005316 0.000000585 8 1 0.000057413 0.000010870 -0.000027046 9 1 0.000066350 0.000014225 -0.000035157 10 1 0.000006860 0.000001582 -0.000010953 11 1 -0.000000062 -0.000011298 0.000015668 12 1 -0.000091136 0.000018695 0.000060031 13 1 0.000025459 0.000009294 0.000007614 14 1 -0.000016079 0.000000929 -0.000007003 15 6 0.000122608 0.000118710 0.000196280 16 6 0.000426908 -0.000044444 -0.000432102 17 6 -0.000749095 -0.000038122 0.000111373 18 1 -0.000055155 0.000044741 -0.000034056 19 1 -0.000082149 -0.000026212 0.000068853 20 1 0.000052206 -0.000041950 -0.000090841 21 1 0.000028701 -0.000061209 0.000038219 22 8 0.000544744 -0.000033137 0.000031158 23 8 -0.000364439 0.000030271 0.000108427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749095 RMS 0.000163196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469365 RMS 0.000059773 Search for a saddle point. Step number 8 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 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00005 0.00080 0.00277 0.00420 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02528 0.02835 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09187 0.09436 Eigenvalues --- 0.09536 0.10065 0.10656 0.10958 0.11803 Eigenvalues --- 0.11868 0.12629 0.14564 0.18598 0.18977 Eigenvalues --- 0.23114 0.25510 0.25742 0.25891 0.28657 Eigenvalues --- 0.29149 0.29885 0.30411 0.31510 0.31909 Eigenvalues --- 0.31951 0.32733 0.33956 0.35268 0.35272 Eigenvalues --- 0.35972 0.36063 0.37223 0.38793 0.39077 Eigenvalues --- 0.41530 0.41575 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 -0.56224 -0.56111 -0.17540 0.17471 -0.15399 D82 R21 D5 D11 D44 1 0.15375 0.12385 0.11813 -0.11731 -0.11219 RFO step: Lambda0=8.166149423D-10 Lambda=-2.03727884D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507246 RMS(Int)= 0.00015104 Iteration 2 RMS(Cart)= 0.00018204 RMS(Int)= 0.00004703 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00001 0.00000 0.00011 0.00007 2.66727 R2 2.61203 0.00011 0.00000 0.00241 0.00238 2.61442 R3 2.05435 0.00000 0.00000 -0.00024 -0.00024 2.05411 R4 2.61410 -0.00011 0.00000 -0.00250 -0.00252 2.61158 R5 2.05423 0.00000 0.00000 0.00019 0.00019 2.05441 R6 2.86307 -0.00007 0.00000 -0.00137 -0.00135 2.86173 R7 2.05782 0.00000 0.00000 -0.00030 -0.00030 2.05752 R8 4.33097 -0.00005 0.00000 0.02781 0.02780 4.35877 R9 2.94353 0.00003 0.00000 -0.00002 0.00004 2.94358 R10 2.07539 0.00001 0.00000 -0.00043 -0.00043 2.07497 R11 2.07614 0.00001 0.00000 0.00050 0.00050 2.07664 R12 2.86146 0.00007 0.00000 0.00125 0.00127 2.86273 R13 2.07570 -0.00002 0.00000 0.00035 0.00035 2.07605 R14 2.07644 -0.00002 0.00000 -0.00050 -0.00050 2.07593 R15 2.05773 0.00000 0.00000 0.00029 0.00029 2.05802 R16 4.36686 -0.00001 0.00000 -0.02924 -0.02925 4.33762 R17 2.08732 -0.00002 0.00000 -0.00004 -0.00004 2.08728 R18 2.06645 0.00004 0.00000 0.00010 0.00010 2.06655 R19 2.68529 -0.00005 0.00000 -0.00221 -0.00223 2.68306 R20 2.68349 0.00013 0.00000 0.00215 0.00213 2.68562 R21 2.61425 -0.00004 0.00000 -0.00002 -0.00003 2.61422 R22 2.04396 -0.00001 0.00000 -0.00073 -0.00073 2.04323 R23 2.63415 -0.00009 0.00000 -0.00307 -0.00306 2.63109 R24 2.04313 0.00003 0.00000 0.00077 0.00077 2.04390 R25 2.62907 0.00047 0.00000 0.00569 0.00570 2.63477 A1 2.07014 -0.00004 0.00000 -0.00126 -0.00131 2.06883 A2 2.08998 0.00003 0.00000 0.00038 0.00040 2.09037 A3 2.09619 0.00001 0.00000 -0.00074 -0.00073 2.09546 A4 2.06770 0.00005 0.00000 0.00128 0.00124 2.06893 A5 2.09060 -0.00003 0.00000 -0.00055 -0.00053 2.09007 A6 2.09736 -0.00002 0.00000 0.00042 0.00044 2.09780 A7 2.10328 0.00003 0.00000 -0.00169 -0.00175 2.10153 A8 2.07652 -0.00001 0.00000 0.00198 0.00194 2.07846 A9 1.70324 0.00000 0.00000 -0.00509 -0.00505 1.69820 A10 2.02316 0.00000 0.00000 0.00306 0.00313 2.02629 A11 1.64819 -0.00001 0.00000 0.00182 0.00175 1.64994 A12 1.73608 -0.00004 0.00000 -0.00464 -0.00462 1.73145 A13 1.96921 0.00003 0.00000 0.00072 0.00055 1.96976 A14 1.92311 0.00000 0.00000 0.00247 0.00253 1.92563 A15 1.88487 -0.00001 0.00000 -0.00260 -0.00255 1.88232 A16 1.93639 -0.00001 0.00000 0.00000 0.00005 1.93644 A17 1.90588 -0.00002 0.00000 -0.00110 -0.00105 1.90484 A18 1.83897 0.00001 0.00000 0.00035 0.00032 1.83929 A19 1.96903 -0.00003 0.00000 -0.00092 -0.00109 1.96794 A20 1.93706 0.00001 0.00000 -0.00007 -0.00002 1.93704 A21 1.90525 0.00002 0.00000 0.00129 0.00134 1.90660 A22 1.92250 0.00000 0.00000 -0.00247 -0.00242 1.92008 A23 1.88704 0.00000 0.00000 0.00268 0.00273 1.88977 A24 1.83751 0.00000 0.00000 -0.00034 -0.00036 1.83715 A25 2.10859 -0.00003 0.00000 0.00202 0.00197 2.11055 A26 2.07754 -0.00001 0.00000 -0.00211 -0.00215 2.07539 A27 1.69457 -0.00002 0.00000 0.00378 0.00382 1.69839 A28 2.02419 0.00002 0.00000 -0.00289 -0.00282 2.02137 A29 1.63944 -0.00001 0.00000 -0.00162 -0.00169 1.63775 A30 1.73593 0.00006 0.00000 0.00528 0.00529 1.74123 A31 1.92977 0.00002 0.00000 0.00074 0.00074 1.93051 A32 1.91828 -0.00003 0.00000 -0.00075 -0.00075 1.91753 A33 1.91821 -0.00001 0.00000 -0.00046 -0.00046 1.91775 A34 1.91071 0.00008 0.00000 0.00309 0.00309 1.91380 A35 1.91318 0.00003 0.00000 -0.00190 -0.00189 1.91129 A36 1.87282 -0.00009 0.00000 -0.00076 -0.00078 1.87205 A37 1.87290 -0.00001 0.00000 -0.00773 -0.00779 1.86511 A38 1.55197 -0.00002 0.00000 -0.00660 -0.00652 1.54545 A39 1.78643 -0.00011 0.00000 -0.01061 -0.01058 1.77585 A40 2.21727 0.00003 0.00000 0.00663 0.00647 2.22374 A41 1.90042 0.00003 0.00000 0.00339 0.00335 1.90377 A42 2.03066 0.00001 0.00000 0.00346 0.00331 2.03397 A43 1.86374 0.00003 0.00000 0.00779 0.00773 1.87147 A44 1.53876 0.00004 0.00000 0.00780 0.00787 1.54663 A45 1.78520 0.00006 0.00000 0.00751 0.00755 1.79275 A46 2.22435 -0.00004 0.00000 -0.00553 -0.00570 2.21865 A47 1.90293 -0.00009 0.00000 -0.00417 -0.00417 1.89875 A48 2.03427 0.00007 0.00000 -0.00231 -0.00244 2.03183 A49 1.84646 0.00003 0.00000 0.00138 0.00138 1.84784 A50 1.84739 0.00013 0.00000 -0.00153 -0.00153 1.84587 D1 0.00295 -0.00005 0.00000 -0.01885 -0.01885 -0.01590 D2 2.89513 -0.00004 0.00000 -0.01364 -0.01364 2.88149 D3 -2.89198 -0.00002 0.00000 -0.01147 -0.01147 -2.90345 D4 0.00020 -0.00001 0.00000 -0.00626 -0.00626 -0.00606 D5 0.57493 0.00002 0.00000 0.00511 0.00507 0.58000 D6 -2.98346 -0.00001 0.00000 -0.00369 -0.00370 -2.98716 D7 -1.15117 0.00005 0.00000 0.00423 0.00425 -1.14692 D8 -2.81423 -0.00001 0.00000 -0.00214 -0.00216 -2.81639 D9 -0.08943 -0.00003 0.00000 -0.01094 -0.01094 -0.10037 D10 1.74286 0.00003 0.00000 -0.00301 -0.00299 1.73987 D11 -0.58753 0.00005 0.00000 0.00624 0.00627 -0.58125 D12 2.99058 -0.00001 0.00000 -0.00316 -0.00315 2.98742 D13 1.15312 0.00004 0.00000 0.00484 0.00482 1.15794 D14 2.80448 0.00004 0.00000 0.00115 0.00118 2.80566 D15 0.09939 -0.00002 0.00000 -0.00825 -0.00825 0.09115 D16 -1.73806 0.00003 0.00000 -0.00025 -0.00028 -1.73834 D17 0.56441 -0.00003 0.00000 0.02073 0.02073 0.58514 D18 2.73931 -0.00002 0.00000 0.02315 0.02314 2.76245 D19 -1.54376 -0.00002 0.00000 0.02343 0.02344 -1.52032 D20 -3.00098 0.00002 0.00000 0.02964 0.02965 -2.97133 D21 -0.82608 0.00003 0.00000 0.03207 0.03206 -0.79401 D22 1.17404 0.00003 0.00000 0.03234 0.03236 1.20640 D23 -1.20717 -0.00003 0.00000 0.02593 0.02594 -1.18124 D24 0.96773 -0.00002 0.00000 0.02836 0.02835 0.99607 D25 2.96785 -0.00002 0.00000 0.02863 0.02864 2.99649 D26 -0.99100 0.00000 0.00000 0.01238 0.01231 -0.97869 D27 3.04602 -0.00003 0.00000 0.00955 0.00955 3.05556 D28 1.00812 -0.00003 0.00000 0.00850 0.00852 1.01664 D29 1.13137 0.00003 0.00000 0.01014 0.01001 1.14138 D30 -1.11480 0.00000 0.00000 0.00731 0.00724 -1.10756 D31 3.13049 0.00000 0.00000 0.00626 0.00621 3.13670 D32 -3.10595 0.00002 0.00000 0.01290 0.01281 -3.09313 D33 0.93107 -0.00001 0.00000 0.01007 0.01005 0.94112 D34 -1.10683 0.00000 0.00000 0.00902 0.00902 -1.09781 D35 -0.01624 0.00002 0.00000 -0.03169 -0.03169 -0.04793 D36 2.15096 0.00001 0.00000 -0.03570 -0.03571 2.11525 D37 -2.11456 0.00002 0.00000 -0.03538 -0.03536 -2.14993 D38 -2.18386 0.00001 0.00000 -0.03549 -0.03547 -2.21934 D39 -0.01666 -0.00001 0.00000 -0.03949 -0.03949 -0.05615 D40 2.00100 0.00001 0.00000 -0.03917 -0.03915 1.96185 D41 2.07989 0.00002 0.00000 -0.03526 -0.03527 2.04462 D42 -2.03609 0.00000 0.00000 -0.03926 -0.03929 -2.07538 D43 -0.01843 0.00001 0.00000 -0.03894 -0.03895 -0.05738 D44 -0.53706 0.00000 0.00000 0.02175 0.02174 -0.51532 D45 3.00923 0.00003 0.00000 0.03016 0.03015 3.03938 D46 1.21990 -0.00004 0.00000 0.02557 0.02556 1.24546 D47 -2.71224 0.00001 0.00000 0.02440 0.02441 -2.68782 D48 0.83405 0.00004 0.00000 0.03282 0.03282 0.86687 D49 -0.95528 -0.00003 0.00000 0.02822 0.02823 -0.92705 D50 1.57169 0.00001 0.00000 0.02462 0.02461 1.59630 D51 -1.16522 0.00004 0.00000 0.03304 0.03302 -1.13219 D52 -2.95454 -0.00003 0.00000 0.02845 0.02844 -2.92611 D53 1.00171 -0.00001 0.00000 0.01283 0.01289 1.01459 D54 -3.03462 -0.00003 0.00000 0.01132 0.01133 -3.02329 D55 -0.99618 0.00005 0.00000 0.01128 0.01127 -0.98491 D56 -1.12293 0.00003 0.00000 0.01047 0.01060 -1.11234 D57 1.12392 0.00001 0.00000 0.00897 0.00904 1.13296 D58 -3.12082 0.00009 0.00000 0.00893 0.00898 -3.11184 D59 3.11532 0.00000 0.00000 0.01294 0.01301 3.12833 D60 -0.92101 -0.00002 0.00000 0.01143 0.01146 -0.90955 D61 1.11744 0.00006 0.00000 0.01140 0.01140 1.12883 D62 1.78048 0.00002 0.00000 -0.00350 -0.00351 1.77698 D63 -2.37990 0.00007 0.00000 -0.00108 -0.00107 -2.38097 D64 -0.30483 0.00010 0.00000 -0.00208 -0.00208 -0.30691 D65 -1.78697 0.00011 0.00000 0.00931 0.00931 -1.77766 D66 2.37186 0.00008 0.00000 0.00991 0.00991 2.38177 D67 0.29839 0.00002 0.00000 0.00770 0.00770 0.30609 D68 -0.00622 -0.00002 0.00000 -0.01479 -0.01479 -0.02101 D69 -1.76700 -0.00008 0.00000 -0.02925 -0.02916 -1.79617 D70 1.91055 0.00002 0.00000 -0.00432 -0.00431 1.90624 D71 1.77663 -0.00004 0.00000 -0.02694 -0.02702 1.74962 D72 0.01585 -0.00010 0.00000 -0.04139 -0.04139 -0.02554 D73 -2.58978 0.00001 0.00000 -0.01646 -0.01654 -2.60632 D74 -1.92764 0.00011 0.00000 -0.00043 -0.00043 -1.92808 D75 2.59476 0.00004 0.00000 -0.01489 -0.01481 2.57995 D76 -0.01087 0.00015 0.00000 0.01004 0.01004 -0.00083 D77 -2.15764 -0.00004 0.00000 0.00163 0.00166 -2.15598 D78 -0.17877 -0.00010 0.00000 -0.01071 -0.01073 -0.18950 D79 2.46766 0.00003 0.00000 0.01376 0.01375 2.48141 D80 2.16471 -0.00010 0.00000 0.00600 0.00596 2.17067 D81 0.19575 -0.00013 0.00000 -0.00467 -0.00465 0.19110 D82 -2.47544 0.00000 0.00000 0.01824 0.01826 -2.45717 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.069354 0.001800 NO RMS Displacement 0.015072 0.001200 NO Predicted change in Energy=-1.055922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237317 0.388464 0.078120 2 6 0 -2.221306 -1.022897 0.074934 3 6 0 -2.545243 -1.684276 -1.094480 4 6 0 -3.567990 -1.101020 -2.046893 5 6 0 -3.549488 0.456287 -2.075199 6 6 0 -2.557990 1.048409 -1.094776 7 1 0 -1.779019 0.931547 0.900657 8 1 0 -1.745644 -1.558878 0.892467 9 1 0 -2.396758 -2.761363 -1.151968 10 1 0 -3.429465 -1.513682 -3.054950 11 1 0 -3.344809 0.828955 -3.088187 12 1 0 -2.431788 2.129087 -1.142264 13 1 0 -4.549810 0.834808 -1.824480 14 1 0 -4.561413 -1.443752 -1.725565 15 6 0 1.136131 -0.324448 -1.279533 16 6 0 -0.726922 -0.994428 -2.334661 17 6 0 -0.726605 0.388759 -2.311166 18 1 0 2.021907 -0.313157 -1.939294 19 1 0 -1.063965 -1.637717 -3.135685 20 1 0 -1.044397 1.055061 -3.101658 21 1 0 1.438921 -0.345625 -0.228931 22 8 0 0.338163 0.824303 -1.523431 23 8 0 0.334972 -1.462882 -1.565595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411456 0.000000 3 C 2.401263 1.381986 0.000000 4 C 2.916322 2.514321 1.514361 0.000000 5 C 2.522533 2.928331 2.559751 1.557674 0.000000 6 C 1.383490 2.402476 2.732715 2.558646 1.514894 7 H 1.086988 2.167323 3.377899 4.002473 3.495160 8 H 2.167267 1.087148 2.145471 3.488613 4.015194 9 H 3.385255 2.135026 1.088793 2.220229 3.540397 10 H 3.854284 3.390677 2.157404 1.098024 2.203428 11 H 3.383204 3.833660 3.306131 2.204292 1.098599 12 H 2.134695 3.385391 3.815349 3.541595 2.217629 13 H 3.027661 3.532813 3.301056 2.181941 1.098536 14 H 3.465792 2.982451 2.126278 1.098911 2.180913 15 C 3.705620 3.687112 3.928854 4.829147 4.816394 16 C 3.164681 2.835515 2.306563 2.857594 3.184144 17 C 2.826825 3.149662 3.014173 3.219122 2.833532 18 H 4.764790 4.750337 4.842782 5.646172 5.625918 19 H 3.976268 3.467782 2.522473 2.782742 3.418670 20 H 3.460982 3.974136 3.712851 3.482776 2.772657 21 H 3.761369 3.734741 4.291238 5.380034 5.379218 22 O 3.063988 3.538050 3.845907 4.386218 3.943819 23 O 3.570147 3.069116 2.926876 3.949139 4.362560 6 7 8 9 10 6 C 0.000000 7 H 2.145275 0.000000 8 H 3.377424 2.490662 0.000000 9 H 3.813612 4.269948 2.459601 0.000000 10 H 3.341565 4.934566 4.291783 2.498907 0.000000 11 H 2.154282 4.286385 4.909652 4.187855 2.344402 12 H 1.089057 2.456366 4.267553 4.890585 4.233614 13 H 2.132003 3.887545 4.579834 4.245038 2.878304 14 H 3.259212 4.503420 3.846544 2.598239 1.747415 15 C 3.945302 3.850825 3.813926 4.293732 5.040938 16 C 3.010534 3.909421 3.430854 2.703549 2.844676 17 C 2.295368 3.423156 3.885228 3.749189 3.387912 18 H 4.852065 4.905267 4.874950 5.112553 5.692399 19 H 3.689538 4.837817 4.086186 2.640843 2.370125 20 H 2.513679 4.071050 4.824672 4.493914 3.505591 21 H 4.320685 3.641740 3.587614 4.626037 5.749080 22 O 2.936268 3.220274 3.982257 4.524907 4.691135 23 O 3.859726 4.035423 3.221839 3.052784 4.048672 11 12 13 14 15 11 H 0.000000 12 H 2.512084 0.000000 13 H 1.746144 2.574217 0.000000 14 H 2.915829 4.200085 2.280735 0.000000 15 C 4.967937 4.332288 5.828445 5.823555 0.000000 16 C 3.278088 3.752962 4.268590 3.908480 2.243465 17 C 2.766319 2.702354 3.879783 4.290311 2.245600 18 H 5.605891 5.141518 6.672216 6.683115 1.104541 19 H 3.359906 4.475877 4.470318 3.776003 3.163922 20 H 2.311536 2.630135 3.737327 4.528476 3.158780 21 H 5.695529 4.684096 6.309048 6.280907 1.093569 22 O 4.001595 3.085510 4.897246 5.402848 1.419813 23 O 4.594735 4.553724 5.404395 4.899034 1.421169 16 17 18 19 20 16 C 0.000000 17 C 1.383387 0.000000 18 H 2.859459 2.860996 0.000000 19 H 1.081230 2.213650 3.564887 0.000000 20 H 2.211217 1.081586 3.553214 2.693063 0.000000 21 H 3.089647 3.092657 1.807282 4.047612 4.047388 22 O 2.258381 1.394258 2.074066 3.259888 2.110810 23 O 1.392311 2.260840 2.075396 2.110160 3.256099 21 22 23 21 H 0.000000 22 O 2.063040 0.000000 23 O 2.062435 2.287576 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 -0.821793 0.715720 1.462888 2 6 0 -0.805825 -0.695627 1.470192 3 6 0 -1.096788 -1.365342 0.296859 4 6 0 -2.092278 -0.788986 -0.688079 5 6 0 -2.072846 0.768082 -0.726928 6 6 0 -1.109276 1.367271 0.276769 7 1 0 -0.386772 1.264689 2.294111 8 1 0 -0.353404 -1.225727 2.304577 9 1 0 -0.946841 -2.442794 0.251235 10 1 0 -1.925480 -1.208792 -1.688878 11 1 0 -1.839711 1.133558 -1.736381 12 1 0 -0.981690 2.447597 0.225166 13 1 0 -3.079793 1.148266 -0.507154 14 1 0 -3.094380 -1.129534 -0.392401 15 6 0 2.588458 -0.006458 0.205801 16 6 0 0.755772 -0.684131 -0.896542 17 6 0 0.755551 0.699188 -0.882885 18 1 0 3.492449 0.000238 -0.428839 19 1 0 0.441343 -1.333137 -1.702136 20 1 0 0.460188 1.359816 -1.686725 21 1 0 2.861564 -0.020129 1.264630 22 8 0 1.797772 1.140441 -0.068619 23 8 0 1.795563 -1.146986 -0.094587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539030 0.9990813 0.9274817 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 649.1640918219 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 -0.000248 0.001053 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490555302 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000034910 0.000098154 -0.000412931 2 6 0.000090076 0.000112141 0.000399324 3 6 0.000080175 -0.000106113 -0.000362725 4 6 -0.000212244 0.000057898 0.000032295 5 6 0.000180862 -0.000096544 -0.000028930 6 6 -0.000142747 -0.000027226 0.000369094 7 1 -0.000020129 0.000022922 0.000034095 8 1 -0.000012765 0.000020830 -0.000013898 9 1 -0.000140836 -0.000038008 0.000074488 10 1 0.000126121 0.000023280 -0.000020543 11 1 -0.000123933 0.000000649 -0.000007849 12 1 0.000156660 -0.000036313 -0.000081779 13 1 -0.000023656 -0.000049031 0.000145149 14 1 -0.000006186 -0.000004067 -0.000129568 15 6 -0.000162257 -0.000326771 -0.000194970 16 6 -0.000703019 -0.000041977 0.000421894 17 6 0.001146010 0.000004039 -0.000100978 18 1 0.000050362 -0.000111366 0.000046102 19 1 0.000193825 0.000047835 -0.000112573 20 1 -0.000164983 0.000049371 0.000130745 21 1 -0.000047897 0.000125421 -0.000021902 22 8 -0.000674079 0.000168569 -0.000079572 23 8 0.000445550 0.000106306 -0.000084968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146010 RMS 0.000237912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567069 RMS 0.000083282 Search for a saddle point. Step number 9 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 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00005 0.00071 0.00325 0.00469 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02529 0.02835 0.03216 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09186 0.09448 Eigenvalues --- 0.09538 0.10064 0.10656 0.10962 0.11802 Eigenvalues --- 0.11867 0.12631 0.14564 0.18592 0.18976 Eigenvalues --- 0.23105 0.25509 0.25732 0.25886 0.28654 Eigenvalues --- 0.29157 0.29884 0.30411 0.31510 0.31908 Eigenvalues --- 0.31947 0.32733 0.33957 0.35268 0.35271 Eigenvalues --- 0.35973 0.36063 0.37227 0.38793 0.39078 Eigenvalues --- 0.41547 0.41571 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56204 -0.56118 0.17547 -0.17485 0.15365 D79 R21 D5 D11 D44 1 -0.15347 0.12383 0.11833 -0.11716 -0.11254 RFO step: Lambda0=3.032650401D-08 Lambda=-1.19409764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08576273 RMS(Int)= 0.00873294 Iteration 2 RMS(Cart)= 0.00846423 RMS(Int)= 0.00131259 Iteration 3 RMS(Cart)= 0.00008190 RMS(Int)= 0.00131021 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 0.00001 0.00000 0.00003 0.00094 2.66820 R2 2.61442 -0.00029 0.00000 0.00473 0.00512 2.61954 R3 2.05411 0.00003 0.00000 -0.00021 -0.00021 2.05390 R4 2.61158 0.00032 0.00000 -0.00480 -0.00432 2.60725 R5 2.05441 -0.00003 0.00000 0.00075 0.00075 2.05516 R6 2.86173 0.00004 0.00000 -0.00233 -0.00251 2.85922 R7 2.05752 0.00001 0.00000 0.00019 0.00019 2.05771 R8 4.35877 0.00002 0.00000 0.10518 0.10510 4.46387 R9 2.94358 -0.00010 0.00000 0.00104 0.00061 2.94419 R10 2.07497 0.00002 0.00000 0.00181 0.00181 2.07678 R11 2.07664 -0.00003 0.00000 0.00024 0.00024 2.07688 R12 2.86273 0.00001 0.00000 0.00207 0.00192 2.86465 R13 2.07605 -0.00002 0.00000 -0.00168 -0.00168 2.07438 R14 2.07593 0.00004 0.00000 -0.00032 -0.00032 2.07561 R15 2.05802 -0.00001 0.00000 -0.00019 -0.00019 2.05783 R16 4.33762 0.00005 0.00000 -0.08923 -0.08943 4.24819 R17 2.08728 0.00001 0.00000 -0.00201 -0.00201 2.08527 R18 2.06655 -0.00004 0.00000 0.00174 0.00174 2.06829 R19 2.68306 0.00017 0.00000 -0.00661 -0.00629 2.67677 R20 2.68562 -0.00026 0.00000 0.01087 0.01174 2.69736 R21 2.61422 0.00005 0.00000 -0.00087 -0.00207 2.61215 R22 2.04323 0.00000 0.00000 -0.00202 -0.00202 2.04121 R23 2.63109 0.00009 0.00000 -0.01743 -0.01731 2.61378 R24 2.04390 -0.00002 0.00000 0.00111 0.00111 2.04501 R25 2.63477 -0.00057 0.00000 0.01022 0.00960 2.64436 A1 2.06883 0.00010 0.00000 -0.00787 -0.00926 2.05957 A2 2.09037 -0.00004 0.00000 0.00175 0.00247 2.09284 A3 2.09546 -0.00005 0.00000 0.00674 0.00740 2.10286 A4 2.06893 -0.00010 0.00000 0.00857 0.00727 2.07621 A5 2.09007 0.00004 0.00000 -0.00127 -0.00059 2.08947 A6 2.09780 0.00006 0.00000 -0.00663 -0.00600 2.09179 A7 2.10153 -0.00002 0.00000 0.02560 0.02272 2.12425 A8 2.07846 0.00002 0.00000 0.00065 0.00084 2.07930 A9 1.69820 -0.00005 0.00000 -0.02356 -0.02273 1.67547 A10 2.02629 -0.00001 0.00000 -0.00462 -0.00348 2.02281 A11 1.64994 0.00004 0.00000 -0.04297 -0.04374 1.60620 A12 1.73145 0.00005 0.00000 0.01510 0.01559 1.74705 A13 1.96976 -0.00007 0.00000 0.00209 -0.00455 1.96521 A14 1.92563 0.00000 0.00000 -0.00818 -0.00609 1.91954 A15 1.88232 0.00005 0.00000 0.01079 0.01283 1.89516 A16 1.93644 0.00003 0.00000 0.00207 0.00375 1.94020 A17 1.90484 0.00000 0.00000 -0.00018 0.00207 1.90690 A18 1.83929 -0.00001 0.00000 -0.00681 -0.00781 1.83148 A19 1.96794 0.00010 0.00000 0.00331 -0.00362 1.96432 A20 1.93704 -0.00006 0.00000 -0.00253 -0.00063 1.93641 A21 1.90660 -0.00004 0.00000 -0.00114 0.00102 1.90762 A22 1.92008 0.00000 0.00000 0.00666 0.00902 1.92910 A23 1.88977 -0.00004 0.00000 -0.01301 -0.01108 1.87870 A24 1.83715 0.00003 0.00000 0.00652 0.00549 1.84263 A25 2.11055 -0.00001 0.00000 -0.02480 -0.02772 2.08283 A26 2.07539 0.00000 0.00000 0.00006 0.00017 2.07556 A27 1.69839 0.00002 0.00000 0.03418 0.03491 1.73330 A28 2.02137 0.00002 0.00000 0.00209 0.00319 2.02456 A29 1.63775 0.00002 0.00000 0.03777 0.03716 1.67491 A30 1.74123 -0.00007 0.00000 -0.01850 -0.01797 1.72326 A31 1.93051 -0.00001 0.00000 -0.00400 -0.00405 1.92646 A32 1.91753 0.00008 0.00000 -0.00242 -0.00188 1.91565 A33 1.91775 -0.00006 0.00000 -0.00064 0.00000 1.91775 A34 1.91380 -0.00014 0.00000 0.00899 0.00935 1.92315 A35 1.91129 0.00002 0.00000 -0.00918 -0.00896 1.90233 A36 1.87205 0.00011 0.00000 0.00759 0.00579 1.87784 A37 1.86511 0.00004 0.00000 -0.02515 -0.02794 1.83717 A38 1.54545 0.00004 0.00000 -0.04836 -0.04702 1.49843 A39 1.77585 0.00009 0.00000 0.03440 0.03646 1.81231 A40 2.22374 -0.00003 0.00000 0.01365 0.01228 2.23602 A41 1.90377 -0.00006 0.00000 0.00844 0.00800 1.91177 A42 2.03397 0.00001 0.00000 0.00175 0.00226 2.03622 A43 1.87147 -0.00006 0.00000 0.02625 0.02385 1.89531 A44 1.54663 -0.00003 0.00000 0.04110 0.04223 1.58886 A45 1.79275 -0.00011 0.00000 -0.01022 -0.00824 1.78450 A46 2.21865 0.00001 0.00000 -0.01657 -0.01759 2.20106 A47 1.89875 0.00015 0.00000 -0.00086 -0.00212 1.89663 A48 2.03183 -0.00006 0.00000 -0.01675 -0.01667 2.01516 A49 1.84784 -0.00009 0.00000 0.01596 0.01168 1.85952 A50 1.84587 -0.00012 0.00000 0.00983 0.00735 1.85321 D1 -0.01590 0.00002 0.00000 0.02751 0.02746 0.01156 D2 2.88149 0.00002 0.00000 0.02963 0.02972 2.91120 D3 -2.90345 -0.00001 0.00000 0.02387 0.02374 -2.87971 D4 -0.00606 -0.00001 0.00000 0.02598 0.02600 0.01993 D5 0.58000 -0.00002 0.00000 0.03955 0.03830 0.61830 D6 -2.98716 0.00002 0.00000 -0.02017 -0.02040 -3.00756 D7 -1.14692 -0.00005 0.00000 -0.02114 -0.02017 -1.16709 D8 -2.81639 0.00001 0.00000 0.04246 0.04129 -2.77511 D9 -0.10037 0.00005 0.00000 -0.01726 -0.01741 -0.11778 D10 1.73987 -0.00002 0.00000 -0.01824 -0.01719 1.72268 D11 -0.58125 -0.00002 0.00000 0.03319 0.03436 -0.54689 D12 2.98742 0.00003 0.00000 -0.02263 -0.02233 2.96509 D13 1.15794 -0.00001 0.00000 -0.02625 -0.02708 1.13086 D14 2.80566 -0.00001 0.00000 0.03028 0.03131 2.83697 D15 0.09115 0.00003 0.00000 -0.02555 -0.02538 0.06577 D16 -1.73834 -0.00001 0.00000 -0.02916 -0.03013 -1.76846 D17 0.58514 -0.00002 0.00000 -0.16621 -0.16612 0.41902 D18 2.76245 -0.00004 0.00000 -0.16824 -0.16920 2.59325 D19 -1.52032 -0.00002 0.00000 -0.17463 -0.17461 -1.69494 D20 -2.97133 -0.00006 0.00000 -0.11103 -0.11040 -3.08173 D21 -0.79401 -0.00008 0.00000 -0.11306 -0.11348 -0.90749 D22 1.20640 -0.00006 0.00000 -0.11945 -0.11890 1.08751 D23 -1.18124 0.00002 0.00000 -0.11717 -0.11583 -1.29707 D24 0.99607 0.00000 0.00000 -0.11920 -0.11891 0.87716 D25 2.99649 0.00002 0.00000 -0.12559 -0.12432 2.87216 D26 -0.97869 0.00001 0.00000 -0.08691 -0.08591 -1.06460 D27 3.05556 0.00002 0.00000 -0.07830 -0.07868 2.97688 D28 1.01664 0.00000 0.00000 -0.07208 -0.07236 0.94427 D29 1.14138 -0.00001 0.00000 -0.07330 -0.07354 1.06783 D30 -1.10756 0.00000 0.00000 -0.06470 -0.06631 -1.17387 D31 3.13670 -0.00002 0.00000 -0.05848 -0.05999 3.07671 D32 -3.09313 -0.00001 0.00000 -0.08504 -0.08439 3.10566 D33 0.94112 0.00000 0.00000 -0.07643 -0.07716 0.86396 D34 -1.09781 -0.00002 0.00000 -0.07021 -0.07084 -1.16865 D35 -0.04793 0.00001 0.00000 0.21742 0.21713 0.16920 D36 2.11525 0.00005 0.00000 0.22672 0.22581 2.34106 D37 -2.14993 0.00003 0.00000 0.23252 0.23272 -1.91720 D38 -2.21934 0.00004 0.00000 0.22506 0.22569 -1.99365 D39 -0.05615 0.00008 0.00000 0.23436 0.23437 0.17822 D40 1.96185 0.00006 0.00000 0.24015 0.24129 2.20314 D41 2.04462 0.00004 0.00000 0.23225 0.23181 2.27643 D42 -2.07538 0.00007 0.00000 0.24155 0.24049 -1.83489 D43 -0.05738 0.00005 0.00000 0.24734 0.24741 0.19003 D44 -0.51532 -0.00003 0.00000 -0.17118 -0.17085 -0.68617 D45 3.03938 -0.00006 0.00000 -0.11299 -0.11340 2.92598 D46 1.24546 0.00000 0.00000 -0.11186 -0.11297 1.13249 D47 -2.68782 -0.00003 0.00000 -0.17534 -0.17423 -2.86205 D48 0.86687 -0.00007 0.00000 -0.11716 -0.11677 0.75010 D49 -0.92705 0.00000 0.00000 -0.11603 -0.11635 -1.04339 D50 1.59630 -0.00004 0.00000 -0.17945 -0.17935 1.41695 D51 -1.13219 -0.00008 0.00000 -0.12127 -0.12189 -1.25408 D52 -2.92611 -0.00001 0.00000 -0.12014 -0.12147 -3.04757 D53 1.01459 0.00004 0.00000 -0.09113 -0.09193 0.92267 D54 -3.02329 0.00002 0.00000 -0.08763 -0.08746 -3.11075 D55 -0.98491 -0.00006 0.00000 -0.09585 -0.09513 -1.08003 D56 -1.11234 0.00004 0.00000 -0.07852 -0.07835 -1.19069 D57 1.13296 0.00002 0.00000 -0.07502 -0.07388 1.05908 D58 -3.11184 -0.00005 0.00000 -0.08325 -0.08155 3.08980 D59 3.12833 0.00003 0.00000 -0.08625 -0.08685 3.04149 D60 -0.90955 0.00001 0.00000 -0.08274 -0.08238 -0.99193 D61 1.12883 -0.00007 0.00000 -0.09097 -0.09004 1.03879 D62 1.77698 -0.00004 0.00000 0.13404 0.13361 1.91059 D63 -2.38097 -0.00009 0.00000 0.13332 0.13341 -2.24757 D64 -0.30691 -0.00008 0.00000 0.13169 0.13125 -0.17566 D65 -1.77766 -0.00016 0.00000 -0.08959 -0.08931 -1.86697 D66 2.38177 -0.00012 0.00000 -0.07831 -0.07861 2.30316 D67 0.30609 -0.00003 0.00000 -0.08838 -0.08815 0.21793 D68 -0.02101 0.00003 0.00000 0.10342 0.10318 0.08217 D69 -1.79617 0.00011 0.00000 0.03421 0.03518 -1.76099 D70 1.90624 -0.00005 0.00000 0.10382 0.10415 2.01039 D71 1.74962 0.00010 0.00000 0.02369 0.02243 1.77204 D72 -0.02554 0.00018 0.00000 -0.04552 -0.04557 -0.07112 D73 -2.60632 0.00002 0.00000 0.02409 0.02340 -2.58293 D74 -1.92808 -0.00006 0.00000 0.07213 0.07132 -1.85676 D75 2.57995 0.00002 0.00000 0.00291 0.00332 2.58326 D76 -0.00083 -0.00015 0.00000 0.07252 0.07229 0.07146 D77 -2.15598 0.00003 0.00000 0.02031 0.02207 -2.13391 D78 -0.18950 0.00010 0.00000 0.01112 0.01085 -0.17865 D79 2.48141 -0.00006 0.00000 0.05747 0.05668 2.53809 D80 2.17067 0.00005 0.00000 -0.09972 -0.10192 2.06875 D81 0.19110 0.00011 0.00000 -0.12417 -0.12408 0.06702 D82 -2.45717 -0.00005 0.00000 -0.06231 -0.06234 -2.51951 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.410350 0.001800 NO RMS Displacement 0.089315 0.001200 NO Predicted change in Energy=-1.280419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182779 0.370726 0.072526 2 6 0 -2.253264 -1.039452 0.078750 3 6 0 -2.604216 -1.695881 -1.082930 4 6 0 -3.543459 -1.075757 -2.094136 5 6 0 -3.570055 0.479808 -2.011272 6 6 0 -2.485887 1.032371 -1.107262 7 1 0 -1.681313 0.891899 0.883830 8 1 0 -1.820893 -1.597221 0.906217 9 1 0 -2.499791 -2.778631 -1.132294 10 1 0 -3.282436 -1.414787 -3.106407 11 1 0 -3.502483 0.927304 -3.011349 12 1 0 -2.315461 2.106213 -1.167576 13 1 0 -4.538192 0.805305 -1.607332 14 1 0 -4.555687 -1.465539 -1.917069 15 6 0 1.123308 -0.257036 -1.270701 16 6 0 -0.702819 -1.039505 -2.321373 17 6 0 -0.756780 0.340994 -2.366583 18 1 0 2.061103 -0.281997 -1.851720 19 1 0 -1.041517 -1.744713 -3.066166 20 1 0 -1.099868 0.938877 -3.200803 21 1 0 1.340113 -0.201543 -0.199334 22 8 0 0.342282 0.855286 -1.669656 23 8 0 0.360256 -1.435165 -1.529896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411952 0.000000 3 C 2.404902 1.379698 0.000000 4 C 2.939080 2.527322 1.513033 0.000000 5 C 2.505723 2.900049 2.555051 1.557997 0.000000 6 C 1.386199 2.398580 2.730925 2.556674 1.515909 7 H 1.086878 2.169193 3.378831 4.025859 3.481204 8 H 2.167676 1.087544 2.140101 3.498754 3.985644 9 H 3.386818 2.133575 1.088893 2.216791 3.540550 10 H 3.808270 3.368278 2.152547 1.098984 2.207155 11 H 3.400248 3.870063 3.377393 2.203455 1.097712 12 H 2.137142 3.384141 3.813983 3.534321 2.220591 13 H 2.925535 3.386281 3.204871 2.182858 1.098365 14 H 3.600146 3.076686 2.134733 1.099040 2.182823 15 C 3.623335 3.719467 3.999997 4.809061 4.808227 16 C 3.147981 2.857354 2.362177 2.849944 3.259680 17 C 2.825529 3.181941 3.034740 3.137991 2.839020 18 H 4.705242 4.786880 4.935110 5.665681 5.684694 19 H 3.953347 3.443286 2.525399 2.766236 3.529136 20 H 3.494306 3.999947 3.700054 3.354787 2.779848 21 H 3.579409 3.700241 4.309469 5.310725 5.277983 22 O 3.105789 3.658390 3.941390 4.359827 3.945132 23 O 3.506569 3.094321 3.009294 3.960623 4.398430 6 7 8 9 10 6 C 0.000000 7 H 2.152096 0.000000 8 H 3.378027 2.493131 0.000000 9 H 3.811109 4.267019 2.451970 0.000000 10 H 3.258781 4.879179 4.274406 2.523833 0.000000 11 H 2.161031 4.300039 4.954624 4.274365 2.354325 12 H 1.088954 2.466773 4.273247 4.888448 4.134193 13 H 2.124520 3.791457 4.412910 4.150342 2.958540 14 H 3.343563 4.654522 3.932859 2.562575 1.743063 15 C 3.836088 3.718596 3.899153 4.416384 4.911292 16 C 2.990998 3.867959 3.460994 2.769039 2.722414 17 C 2.248045 3.423952 3.949713 3.780690 3.163707 18 H 4.791336 4.781940 4.940236 5.249049 5.604539 19 H 3.692656 4.792028 4.050803 2.633517 2.265434 20 H 2.512510 4.126078 4.880501 4.478658 3.211268 21 H 4.121305 3.390852 3.627964 4.717696 5.593835 22 O 2.888977 3.258308 4.162841 4.644512 4.511770 23 O 3.790499 3.925469 3.273885 3.184785 3.969258 11 12 13 14 15 11 H 0.000000 12 H 2.489648 0.000000 13 H 1.748954 2.612716 0.000000 14 H 2.834146 4.282262 2.291937 0.000000 15 C 5.082368 4.173813 5.770137 5.842025 0.000000 16 C 3.490347 3.718522 4.315468 3.897378 2.247424 17 C 2.880689 2.642557 3.884730 4.230522 2.256840 18 H 5.810391 5.032486 6.692732 6.722124 1.103479 19 H 3.633048 4.478528 4.567005 3.707796 3.181720 20 H 2.410101 2.640900 3.791974 4.401349 3.177737 21 H 5.712483 4.430175 6.127861 6.269669 1.094491 22 O 4.072781 2.980017 4.881128 5.425637 1.416484 23 O 4.764107 4.453325 5.387068 4.931260 1.427382 16 17 18 19 20 16 C 0.000000 17 C 1.382293 0.000000 18 H 2.904077 2.931495 0.000000 19 H 1.080162 2.218257 3.638773 0.000000 20 H 2.201145 1.082172 3.647231 2.687599 0.000000 21 H 3.062484 3.064029 1.804627 4.033889 4.032726 22 O 2.259913 1.399336 2.069035 3.259622 2.105041 23 O 1.383153 2.258883 2.079964 2.102596 3.249610 21 22 23 21 H 0.000000 22 O 2.067463 0.000000 23 O 2.062120 2.294782 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 -0.771593 0.603364 1.509384 2 6 0 -0.869703 -0.802438 1.421603 3 6 0 -1.189533 -1.375255 0.207867 4 6 0 -2.077921 -0.671237 -0.794328 5 6 0 -2.077318 0.876030 -0.611792 6 6 0 -1.017282 1.345711 0.364785 7 1 0 -0.290870 1.060399 2.370388 8 1 0 -0.479625 -1.421396 2.226266 9 1 0 -1.104429 -2.454639 0.092212 10 1 0 -1.785750 -0.950328 -1.816341 11 1 0 -1.963570 1.385106 -1.577646 12 1 0 -0.823838 2.417232 0.380433 13 1 0 -3.053410 1.196048 -0.222896 14 1 0 -3.103477 -1.049356 -0.679654 15 6 0 2.569717 -0.009117 0.248800 16 6 0 0.769411 -0.682570 -0.915790 17 6 0 0.744072 0.698838 -0.873316 18 1 0 3.527989 -0.017279 -0.298296 19 1 0 0.445233 -1.331035 -1.716509 20 1 0 0.444232 1.356300 -1.678882 21 1 0 2.747209 -0.027139 1.328654 22 8 0 1.826014 1.143281 -0.105193 23 8 0 1.794136 -1.151264 -0.113683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9469768 0.9972931 0.9274627 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 648.8209310906 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.031359 0.001384 0.009205 Ang= -3.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490211898 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000126069 -0.000106933 -0.001292303 2 6 0.000390819 0.000706055 0.001447602 3 6 0.000358663 -0.000929134 -0.001251470 4 6 -0.000831883 0.000763095 -0.000194591 5 6 0.000622435 -0.001008726 -0.000471758 6 6 -0.000382606 0.000440819 0.001248886 7 1 0.000075453 0.000017302 0.000050136 8 1 0.000068135 0.000083764 -0.000098538 9 1 -0.000217120 -0.000096740 0.000278018 10 1 -0.000106816 0.000109993 -0.000191874 11 1 0.000181636 -0.000336449 -0.000105471 12 1 0.000172223 -0.000045068 0.000000496 13 1 -0.000211025 -0.000218689 0.000078139 14 1 -0.000031599 0.000398877 0.000262134 15 6 0.000491872 -0.002052662 0.000128692 16 6 -0.002821485 -0.000904331 0.000062771 17 6 0.003018266 0.000830484 -0.000993798 18 1 0.000074920 -0.000494669 -0.000012302 19 1 0.000163537 0.000056736 -0.000180877 20 1 -0.000319356 0.000185587 0.000333498 21 1 0.000087262 0.000416637 0.000002030 22 8 -0.002893730 0.000749058 0.000546149 23 8 0.001984329 0.001434995 0.000354431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018266 RMS 0.000874120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563603 RMS 0.000326366 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00059 0.00085 0.00326 0.00470 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02300 Eigenvalues --- 0.02378 0.02528 0.02834 0.03215 0.03522 Eigenvalues --- 0.03611 0.04078 0.04362 0.04642 0.05182 Eigenvalues --- 0.05184 0.05468 0.07191 0.07202 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09171 0.09492 Eigenvalues --- 0.09536 0.10082 0.10656 0.10967 0.11799 Eigenvalues --- 0.11868 0.12651 0.14550 0.18537 0.18967 Eigenvalues --- 0.23287 0.25497 0.25825 0.25939 0.28622 Eigenvalues --- 0.29499 0.29890 0.30408 0.31507 0.31905 Eigenvalues --- 0.32008 0.32734 0.33956 0.35268 0.35272 Eigenvalues --- 0.35973 0.36063 0.37346 0.38794 0.39093 Eigenvalues --- 0.41541 0.41620 0.43828 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56397 -0.55919 0.17623 -0.17338 0.15527 D79 R21 D11 D5 D71 1 -0.15136 0.12400 -0.11870 0.11657 0.11512 RFO step: Lambda0=3.427993471D-08 Lambda=-5.43676941D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04097098 RMS(Int)= 0.00106202 Iteration 2 RMS(Cart)= 0.00137077 RMS(Int)= 0.00035538 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00035538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66820 -0.00027 0.00000 -0.00162 -0.00131 2.66689 R2 2.61954 -0.00079 0.00000 -0.00578 -0.00566 2.61388 R3 2.05390 0.00008 0.00000 0.00042 0.00042 2.05432 R4 2.60725 0.00120 0.00000 0.00567 0.00585 2.61310 R5 2.05516 -0.00009 0.00000 -0.00079 -0.00079 2.05437 R6 2.85922 0.00062 0.00000 0.00342 0.00336 2.86258 R7 2.05771 0.00006 0.00000 0.00021 0.00021 2.05792 R8 4.46387 -0.00012 0.00000 -0.08779 -0.08781 4.37606 R9 2.94419 -0.00087 0.00000 -0.00185 -0.00202 2.94217 R10 2.07678 0.00012 0.00000 -0.00045 -0.00045 2.07633 R11 2.07688 -0.00007 0.00000 -0.00070 -0.00070 2.07618 R12 2.86465 0.00041 0.00000 -0.00157 -0.00163 2.86302 R13 2.07438 -0.00003 0.00000 0.00047 0.00047 2.07485 R14 2.07561 0.00015 0.00000 0.00087 0.00087 2.07648 R15 2.05783 -0.00002 0.00000 -0.00022 -0.00022 2.05760 R16 4.24819 -0.00018 0.00000 0.07575 0.07569 4.32388 R17 2.08527 0.00008 0.00000 0.00157 0.00157 2.08684 R18 2.06829 0.00004 0.00000 -0.00123 -0.00123 2.06705 R19 2.67677 0.00156 0.00000 0.00915 0.00902 2.68579 R20 2.69736 -0.00113 0.00000 -0.01313 -0.01297 2.68439 R21 2.61215 0.00048 0.00000 0.00272 0.00257 2.61472 R22 2.04121 0.00004 0.00000 0.00179 0.00179 2.04300 R23 2.61378 0.00122 0.00000 0.01562 0.01580 2.62958 R24 2.04501 -0.00005 0.00000 -0.00129 -0.00129 2.04372 R25 2.64436 -0.00116 0.00000 -0.01090 -0.01108 2.63328 A1 2.05957 0.00039 0.00000 0.00768 0.00745 2.06702 A2 2.09284 -0.00017 0.00000 -0.00253 -0.00242 2.09043 A3 2.10286 -0.00019 0.00000 -0.00416 -0.00406 2.09881 A4 2.07621 -0.00024 0.00000 -0.00501 -0.00519 2.07102 A5 2.08947 0.00009 0.00000 0.00069 0.00077 2.09024 A6 2.09179 0.00015 0.00000 0.00274 0.00281 2.09461 A7 2.12425 -0.00019 0.00000 -0.00995 -0.01066 2.11358 A8 2.07930 -0.00001 0.00000 -0.00253 -0.00258 2.07672 A9 1.67547 -0.00032 0.00000 0.01465 0.01479 1.69026 A10 2.02281 0.00019 0.00000 -0.00025 -0.00023 2.02258 A11 1.60620 0.00015 0.00000 0.02363 0.02355 1.62975 A12 1.74705 0.00024 0.00000 -0.00332 -0.00320 1.74384 A13 1.96521 -0.00018 0.00000 0.00420 0.00302 1.96823 A14 1.91954 0.00013 0.00000 0.00036 0.00073 1.92027 A15 1.89516 0.00021 0.00000 -0.00463 -0.00426 1.89090 A16 1.94020 -0.00006 0.00000 -0.00335 -0.00305 1.93715 A17 1.90690 -0.00015 0.00000 -0.00187 -0.00147 1.90544 A18 1.83148 0.00007 0.00000 0.00525 0.00506 1.83654 A19 1.96432 0.00047 0.00000 0.00613 0.00491 1.96924 A20 1.93641 -0.00029 0.00000 -0.00072 -0.00041 1.93600 A21 1.90762 -0.00034 0.00000 -0.00404 -0.00363 1.90399 A22 1.92910 0.00005 0.00000 -0.00262 -0.00220 1.92690 A23 1.87870 -0.00011 0.00000 0.00221 0.00255 1.88125 A24 1.84263 0.00020 0.00000 -0.00142 -0.00161 1.84102 A25 2.08283 -0.00007 0.00000 0.01484 0.01400 2.09683 A26 2.07556 -0.00007 0.00000 0.00168 0.00161 2.07717 A27 1.73330 -0.00007 0.00000 -0.02598 -0.02587 1.70743 A28 2.02456 0.00023 0.00000 0.00162 0.00165 2.02621 A29 1.67491 -0.00001 0.00000 -0.01797 -0.01790 1.65701 A30 1.72326 -0.00011 0.00000 0.00591 0.00603 1.72929 A31 1.92646 -0.00005 0.00000 0.00240 0.00237 1.92883 A32 1.91565 0.00046 0.00000 0.00220 0.00241 1.91806 A33 1.91775 -0.00023 0.00000 -0.00064 -0.00040 1.91735 A34 1.92315 -0.00026 0.00000 -0.01065 -0.01037 1.91278 A35 1.90233 0.00030 0.00000 0.00963 0.00986 1.91219 A36 1.87784 -0.00024 0.00000 -0.00304 -0.00402 1.87382 A37 1.83717 0.00015 0.00000 0.02565 0.02503 1.86220 A38 1.49843 0.00006 0.00000 0.03334 0.03370 1.53213 A39 1.81231 0.00022 0.00000 -0.01449 -0.01383 1.79848 A40 2.23602 0.00007 0.00000 -0.00918 -0.01009 2.22593 A41 1.91177 -0.00053 0.00000 -0.00993 -0.01031 1.90146 A42 2.03622 0.00030 0.00000 -0.00373 -0.00387 2.03235 A43 1.89531 -0.00018 0.00000 -0.02106 -0.02147 1.87384 A44 1.58886 -0.00005 0.00000 -0.03238 -0.03193 1.55694 A45 1.78450 -0.00048 0.00000 -0.00810 -0.00756 1.77694 A46 2.20106 0.00004 0.00000 0.01737 0.01657 2.21762 A47 1.89663 0.00034 0.00000 0.00715 0.00616 1.90279 A48 2.01516 0.00001 0.00000 0.01443 0.01390 2.02906 A49 1.85952 0.00009 0.00000 -0.00737 -0.00910 1.85042 A50 1.85321 0.00034 0.00000 -0.00068 -0.00160 1.85161 D1 0.01156 -0.00001 0.00000 0.00057 0.00056 0.01212 D2 2.91120 0.00002 0.00000 -0.00636 -0.00634 2.90487 D3 -2.87971 -0.00011 0.00000 -0.00320 -0.00322 -2.88293 D4 0.01993 -0.00008 0.00000 -0.01012 -0.01012 0.00982 D5 0.61830 -0.00029 0.00000 -0.02692 -0.02716 0.59114 D6 -3.00756 -0.00002 0.00000 0.01441 0.01437 -2.99319 D7 -1.16709 -0.00022 0.00000 0.00590 0.00611 -1.16099 D8 -2.77511 -0.00019 0.00000 -0.02288 -0.02311 -2.79821 D9 -0.11778 0.00009 0.00000 0.01846 0.01843 -0.09935 D10 1.72268 -0.00011 0.00000 0.00995 0.01016 1.73285 D11 -0.54689 0.00009 0.00000 -0.02320 -0.02297 -0.56986 D12 2.96509 0.00011 0.00000 0.01675 0.01678 2.98187 D13 1.13086 0.00003 0.00000 0.01243 0.01226 1.14312 D14 2.83697 0.00007 0.00000 -0.01597 -0.01576 2.82121 D15 0.06577 0.00009 0.00000 0.02398 0.02399 0.08976 D16 -1.76846 0.00001 0.00000 0.01966 0.01947 -1.74899 D17 0.41902 -0.00004 0.00000 0.07344 0.07341 0.49243 D18 2.59325 -0.00014 0.00000 0.07240 0.07219 2.66544 D19 -1.69494 0.00013 0.00000 0.07629 0.07625 -1.61868 D20 -3.08173 -0.00010 0.00000 0.03433 0.03445 -3.04728 D21 -0.90749 -0.00020 0.00000 0.03329 0.03322 -0.87427 D22 1.08751 0.00007 0.00000 0.03718 0.03729 1.12479 D23 -1.29707 0.00027 0.00000 0.04250 0.04277 -1.25430 D24 0.87716 0.00017 0.00000 0.04146 0.04154 0.91871 D25 2.87216 0.00043 0.00000 0.04535 0.04561 2.91777 D26 -1.06460 0.00016 0.00000 0.03810 0.03863 -1.02597 D27 2.97688 0.00005 0.00000 0.03481 0.03446 3.01135 D28 0.94427 -0.00029 0.00000 0.03128 0.03117 0.97545 D29 1.06783 -0.00005 0.00000 0.03308 0.03350 1.10133 D30 -1.17387 -0.00016 0.00000 0.02979 0.02933 -1.14454 D31 3.07671 -0.00050 0.00000 0.02626 0.02604 3.10275 D32 3.10566 0.00020 0.00000 0.03753 0.03803 -3.13950 D33 0.86396 0.00009 0.00000 0.03424 0.03386 0.89782 D34 -1.16865 -0.00024 0.00000 0.03071 0.03057 -1.13808 D35 0.16920 -0.00021 0.00000 -0.09392 -0.09398 0.07521 D36 2.34106 -0.00001 0.00000 -0.09333 -0.09351 2.24755 D37 -1.91720 -0.00013 0.00000 -0.09788 -0.09786 -2.01506 D38 -1.99365 -0.00021 0.00000 -0.09499 -0.09487 -2.08852 D39 0.17822 -0.00001 0.00000 -0.09439 -0.09440 0.08382 D40 2.20314 -0.00013 0.00000 -0.09895 -0.09875 2.10439 D41 2.27643 -0.00016 0.00000 -0.09833 -0.09841 2.17802 D42 -1.83489 0.00003 0.00000 -0.09774 -0.09794 -1.93283 D43 0.19003 -0.00009 0.00000 -0.10230 -0.10229 0.08774 D44 -0.68617 0.00023 0.00000 0.07814 0.07821 -0.60796 D45 2.92598 0.00005 0.00000 0.03810 0.03798 2.96396 D46 1.13249 0.00013 0.00000 0.04046 0.04016 1.17265 D47 -2.86205 0.00022 0.00000 0.07654 0.07678 -2.78527 D48 0.75010 0.00004 0.00000 0.03650 0.03655 0.78665 D49 -1.04339 0.00012 0.00000 0.03886 0.03873 -1.00466 D50 1.41695 0.00002 0.00000 0.07836 0.07843 1.49538 D51 -1.25408 -0.00016 0.00000 0.03832 0.03820 -1.21589 D52 -3.04757 -0.00008 0.00000 0.04068 0.04038 -3.00720 D53 0.92267 0.00020 0.00000 0.04400 0.04354 0.96621 D54 -3.11075 0.00017 0.00000 0.04235 0.04247 -3.06828 D55 -1.08003 0.00011 0.00000 0.04806 0.04831 -1.03172 D56 -1.19069 0.00028 0.00000 0.03892 0.03854 -1.15215 D57 1.05908 0.00025 0.00000 0.03727 0.03747 1.09655 D58 3.08980 0.00020 0.00000 0.04298 0.04331 3.13311 D59 3.04149 0.00007 0.00000 0.04017 0.03976 3.08124 D60 -0.99193 0.00004 0.00000 0.03852 0.03868 -0.95325 D61 1.03879 -0.00002 0.00000 0.04423 0.04452 1.08331 D62 1.91059 -0.00049 0.00000 -0.09301 -0.09317 1.81741 D63 -2.24757 -0.00041 0.00000 -0.09550 -0.09537 -2.34294 D64 -0.17566 -0.00033 0.00000 -0.09170 -0.09167 -0.26733 D65 -1.86697 -0.00030 0.00000 0.05898 0.05910 -1.80787 D66 2.30316 -0.00029 0.00000 0.05035 0.05015 2.35331 D67 0.21793 -0.00002 0.00000 0.05946 0.05939 0.27733 D68 0.08217 0.00000 0.00000 -0.04721 -0.04729 0.03488 D69 -1.76099 0.00019 0.00000 0.00501 0.00537 -1.75562 D70 2.01039 -0.00048 0.00000 -0.06340 -0.06348 1.94691 D71 1.77204 0.00023 0.00000 0.01462 0.01418 1.78622 D72 -0.07112 0.00043 0.00000 0.06685 0.06684 -0.00428 D73 -2.58293 -0.00025 0.00000 -0.00156 -0.00201 -2.58494 D74 -1.85676 -0.00009 0.00000 -0.03882 -0.03898 -1.89574 D75 2.58326 0.00010 0.00000 0.01341 0.01368 2.59694 D76 0.07146 -0.00057 0.00000 -0.05501 -0.05517 0.01628 D77 -2.13391 0.00023 0.00000 -0.02150 -0.02118 -2.15509 D78 -0.17865 0.00029 0.00000 -0.00339 -0.00357 -0.18222 D79 2.53809 -0.00003 0.00000 -0.05143 -0.05178 2.48631 D80 2.06875 0.00018 0.00000 0.06457 0.06401 2.13276 D81 0.06702 0.00048 0.00000 0.08931 0.08932 0.15634 D82 -2.51951 -0.00011 0.00000 0.02750 0.02736 -2.49215 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.167553 0.001800 NO RMS Displacement 0.040853 0.001200 NO Predicted change in Energy=-3.413773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208745 0.383397 0.073133 2 6 0 -2.238474 -1.027543 0.076793 3 6 0 -2.570444 -1.686949 -1.092434 4 6 0 -3.550555 -1.085692 -2.078599 5 6 0 -3.567441 0.470631 -2.038598 6 6 0 -2.527861 1.045785 -1.098474 7 1 0 -1.725431 0.915259 0.888803 8 1 0 -1.785880 -1.574715 0.899962 9 1 0 -2.450138 -2.768202 -1.140948 10 1 0 -3.336093 -1.451045 -3.092387 11 1 0 -3.446330 0.890112 -3.046013 12 1 0 -2.374127 2.122218 -1.155244 13 1 0 -4.554576 0.810636 -1.695997 14 1 0 -4.554691 -1.463640 -1.842088 15 6 0 1.131791 -0.295635 -1.274689 16 6 0 -0.720428 -1.024546 -2.317659 17 6 0 -0.735038 0.358793 -2.343154 18 1 0 2.035740 -0.308325 -1.908890 19 1 0 -1.045697 -1.701150 -3.095604 20 1 0 -1.072963 0.992234 -3.151969 21 1 0 1.406478 -0.267637 -0.216272 22 8 0 0.335217 0.838247 -1.590533 23 8 0 0.345850 -1.450679 -1.531675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411258 0.000000 3 C 2.403269 1.382791 0.000000 4 C 2.930636 2.524015 1.514810 0.000000 5 C 2.512582 2.912998 2.558199 1.556929 0.000000 6 C 1.383205 2.400768 2.733072 2.559247 1.515045 7 H 1.087101 2.167269 3.377992 4.017507 3.487172 8 H 2.167179 1.087128 2.144243 3.496433 3.999067 9 H 3.385977 2.134851 1.089007 2.218320 3.541776 10 H 3.828395 3.380506 2.154456 1.098746 2.203823 11 H 3.393737 3.858527 3.350357 2.202398 1.097961 12 H 2.135359 3.384865 3.814740 3.539387 2.220822 13 H 2.969053 3.447610 3.246383 2.179565 1.098824 14 H 3.547263 3.039267 2.132858 1.098668 2.180524 15 C 3.665636 3.704170 3.959231 4.816101 4.822188 16 C 3.148535 2.835114 2.315709 2.840863 3.227834 17 C 2.830346 3.168342 3.019615 3.175479 2.850924 18 H 4.735245 4.767507 4.876898 5.642676 5.658554 19 H 3.967230 3.455513 2.517488 2.772616 3.491860 20 H 3.473034 3.982815 3.696235 3.407105 2.781023 21 H 3.684758 3.734839 4.312541 5.358139 5.348437 22 O 3.073503 3.589574 3.881698 4.363368 3.945459 23 O 3.530608 3.073263 2.958635 3.951495 4.388877 6 7 8 9 10 6 C 0.000000 7 H 2.147138 0.000000 8 H 3.378062 2.490734 0.000000 9 H 3.815015 4.267667 2.455802 0.000000 10 H 3.295920 4.903418 4.284543 2.515538 0.000000 11 H 2.158872 4.294753 4.939958 4.243222 2.344210 12 H 1.088837 2.460829 4.270506 4.891032 4.176855 13 H 2.126007 3.833562 4.482698 4.188654 2.924006 14 H 3.310320 4.595828 3.898395 2.573445 1.745964 15 C 3.901732 3.782946 3.857195 4.354503 4.959938 16 C 3.006575 3.879983 3.433796 2.723395 2.761124 17 C 2.288099 3.425796 3.919250 3.763637 3.256126 18 H 4.828751 4.844652 4.908989 5.173378 5.618101 19 H 3.705535 4.814887 4.065514 2.632819 2.304013 20 H 2.517228 4.093834 4.849291 4.481260 3.330904 21 H 4.240564 3.525520 3.625684 4.688426 5.671373 22 O 2.912458 3.224796 4.064973 4.578953 4.579841 23 O 3.831215 3.968196 3.236126 3.115459 3.999065 11 12 13 14 15 11 H 0.000000 12 H 2.498542 0.000000 13 H 1.748447 2.601350 0.000000 14 H 2.866714 4.252645 2.278964 0.000000 15 C 5.050028 4.260486 5.808279 5.832860 0.000000 16 C 3.409832 3.740061 4.295934 3.888514 2.247179 17 C 2.850863 2.684663 3.900237 4.261699 2.248320 18 H 5.725591 5.091410 6.688024 6.691262 1.104308 19 H 3.532724 4.488638 4.536541 3.733731 3.167438 20 H 2.377925 2.637576 3.778156 4.457526 3.169184 21 H 5.735640 4.570126 6.235898 6.293587 1.093838 22 O 4.052310 3.029622 4.891009 5.410468 1.421259 23 O 4.706713 4.506170 5.399511 4.910379 1.420518 16 17 18 19 20 16 C 0.000000 17 C 1.383651 0.000000 18 H 2.876896 2.882853 0.000000 19 H 1.081107 2.214962 3.583784 0.000000 20 H 2.210827 1.081491 3.591759 2.694112 0.000000 21 H 3.084229 3.082552 1.806262 4.044586 4.043911 22 O 2.261216 1.393470 2.075513 3.258942 2.108261 23 O 1.391513 2.258540 2.074366 2.108320 3.256716 21 22 23 21 H 0.000000 22 O 2.063776 0.000000 23 O 2.062718 2.289707 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 -0.793212 0.672049 1.480373 2 6 0 -0.831161 -0.738433 1.453006 3 6 0 -1.131690 -1.370793 0.260565 4 6 0 -2.078291 -0.742532 -0.741374 5 6 0 -2.087408 0.812672 -0.668662 6 6 0 -1.073210 1.361127 0.314170 7 1 0 -0.331535 1.183417 2.321292 8 1 0 -0.406628 -1.305798 2.277454 9 1 0 -1.016211 -2.451524 0.192584 10 1 0 -1.835614 -1.087698 -1.755875 11 1 0 -1.933710 1.252609 -1.662820 12 1 0 -0.911646 2.437516 0.285024 13 1 0 -3.082404 1.151651 -0.348522 14 1 0 -3.091231 -1.118974 -0.543094 15 6 0 2.582297 0.000363 0.218759 16 6 0 0.758039 -0.694437 -0.894413 17 6 0 0.752167 0.689197 -0.890781 18 1 0 3.504780 -0.004674 -0.388279 19 1 0 0.452369 -1.352321 -1.696004 20 1 0 0.442316 1.341772 -1.695616 21 1 0 2.825259 0.004183 1.285266 22 8 0 1.802101 1.145751 -0.096452 23 8 0 1.797782 -1.143930 -0.086206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517733 0.9989673 0.9276791 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 649.0763326959 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.019947 -0.001361 -0.006348 Ang= 2.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490537949 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000073158 0.000140552 0.000040075 2 6 -0.000156494 -0.000262027 -0.000202882 3 6 0.000064296 0.000216625 0.000143273 4 6 0.000161187 -0.000213320 -0.000012881 5 6 -0.000082611 0.000138104 0.000179736 6 6 -0.000117673 -0.000044172 0.000016904 7 1 -0.000012346 0.000004322 -0.000009056 8 1 0.000026081 -0.000007703 -0.000005850 9 1 0.000049001 0.000023381 -0.000024896 10 1 -0.000127123 -0.000085608 0.000029498 11 1 0.000121561 0.000001141 0.000023323 12 1 -0.000068407 0.000005965 -0.000014388 13 1 0.000009741 0.000123816 -0.000171889 14 1 0.000029565 -0.000028275 0.000095160 15 6 -0.000077923 0.000517093 -0.000296442 16 6 0.000410773 0.000395386 0.000070898 17 6 -0.000033209 -0.000356227 -0.000046746 18 1 0.000006014 0.000082615 -0.000011276 19 1 0.000015531 0.000108475 -0.000066364 20 1 0.000035710 -0.000017949 -0.000031529 21 1 0.000000925 -0.000047726 -0.000005019 22 8 0.000218238 -0.000331651 0.000197394 23 8 -0.000545996 -0.000362816 0.000102957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545996 RMS 0.000168982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428871 RMS 0.000074999 Search for a saddle point. Step number 11 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 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00059 0.00064 0.00330 0.00484 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02381 0.02529 0.02836 0.03216 0.03528 Eigenvalues --- 0.03618 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05477 0.07198 0.07203 0.07504 Eigenvalues --- 0.07550 0.07938 0.08524 0.09186 0.09484 Eigenvalues --- 0.09538 0.10071 0.10656 0.10967 0.11803 Eigenvalues --- 0.11868 0.12646 0.14565 0.18591 0.18983 Eigenvalues --- 0.23171 0.25512 0.25805 0.25879 0.28654 Eigenvalues --- 0.29294 0.29886 0.30411 0.31510 0.31908 Eigenvalues --- 0.31975 0.32734 0.33957 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37276 0.38793 0.39084 Eigenvalues --- 0.41559 0.41591 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56375 -0.55910 0.17569 -0.17516 0.15327 D79 R21 D5 D11 D44 1 -0.15152 0.12386 0.11779 -0.11772 -0.11348 RFO step: Lambda0=3.897922240D-07 Lambda=-1.17345851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03399417 RMS(Int)= 0.00081868 Iteration 2 RMS(Cart)= 0.00107809 RMS(Int)= 0.00022684 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00022684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66689 0.00014 0.00000 0.00053 0.00055 2.66744 R2 2.61388 0.00001 0.00000 -0.00058 -0.00058 2.61330 R3 2.05432 -0.00001 0.00000 -0.00020 -0.00020 2.05412 R4 2.61310 -0.00024 0.00000 -0.00084 -0.00083 2.61227 R5 2.05437 0.00001 0.00000 -0.00017 -0.00017 2.05421 R6 2.86258 -0.00015 0.00000 -0.00099 -0.00097 2.86161 R7 2.05792 -0.00002 0.00000 -0.00018 -0.00018 2.05774 R8 4.37606 0.00001 0.00000 -0.02343 -0.02345 4.35260 R9 2.94217 0.00018 0.00000 0.00180 0.00188 2.94405 R10 2.07633 -0.00002 0.00000 -0.00083 -0.00083 2.07550 R11 2.07618 0.00000 0.00000 0.00019 0.00019 2.07637 R12 2.86302 -0.00011 0.00000 -0.00077 -0.00073 2.86229 R13 2.07485 -0.00001 0.00000 0.00062 0.00062 2.07546 R14 2.07648 -0.00002 0.00000 -0.00032 -0.00032 2.07616 R15 2.05760 0.00000 0.00000 0.00019 0.00019 2.05779 R16 4.32388 0.00009 0.00000 0.01281 0.01277 4.33666 R17 2.08684 0.00001 0.00000 0.00142 0.00142 2.08826 R18 2.06705 -0.00001 0.00000 -0.00152 -0.00152 2.06553 R19 2.68579 -0.00043 0.00000 -0.00594 -0.00594 2.67985 R20 2.68439 0.00025 0.00000 0.00191 0.00196 2.68635 R21 2.61472 -0.00033 0.00000 -0.00077 -0.00091 2.61381 R22 2.04300 -0.00002 0.00000 0.00070 0.00070 2.04370 R23 2.62958 -0.00028 0.00000 0.00164 0.00167 2.63125 R24 2.04372 0.00000 0.00000 0.00019 0.00019 2.04391 R25 2.63328 0.00000 0.00000 0.00106 0.00100 2.63428 A1 2.06702 -0.00005 0.00000 0.00135 0.00123 2.06825 A2 2.09043 0.00003 0.00000 -0.00010 -0.00004 2.09038 A3 2.09881 0.00002 0.00000 -0.00177 -0.00172 2.09709 A4 2.07102 0.00001 0.00000 -0.00149 -0.00159 2.06943 A5 2.09024 0.00000 0.00000 -0.00042 -0.00037 2.08987 A6 2.09461 -0.00001 0.00000 0.00175 0.00180 2.09640 A7 2.11358 0.00005 0.00000 -0.00579 -0.00605 2.10753 A8 2.07672 0.00000 0.00000 0.00020 0.00019 2.07691 A9 1.69026 0.00000 0.00000 0.00444 0.00456 1.69482 A10 2.02258 -0.00005 0.00000 0.00079 0.00099 2.02357 A11 1.62975 0.00001 0.00000 0.01385 0.01371 1.64346 A12 1.74384 -0.00001 0.00000 -0.00650 -0.00644 1.73740 A13 1.96823 0.00001 0.00000 0.00143 0.00076 1.96899 A14 1.92027 -0.00002 0.00000 0.00183 0.00205 1.92232 A15 1.89090 -0.00004 0.00000 -0.00476 -0.00456 1.88633 A16 1.93715 0.00003 0.00000 -0.00010 0.00008 1.93723 A17 1.90544 0.00004 0.00000 0.00019 0.00040 1.90583 A18 1.83654 -0.00002 0.00000 0.00125 0.00115 1.83769 A19 1.96924 -0.00007 0.00000 0.00048 -0.00018 1.96905 A20 1.93600 0.00003 0.00000 0.00007 0.00025 1.93625 A21 1.90399 0.00009 0.00000 0.00255 0.00274 1.90673 A22 1.92690 -0.00002 0.00000 -0.00487 -0.00465 1.92225 A23 1.88125 0.00001 0.00000 0.00453 0.00472 1.88596 A24 1.84102 -0.00004 0.00000 -0.00271 -0.00281 1.83822 A25 2.09683 0.00004 0.00000 0.00864 0.00839 2.10522 A26 2.07717 0.00001 0.00000 -0.00025 -0.00026 2.07691 A27 1.70743 -0.00005 0.00000 -0.00861 -0.00849 1.69895 A28 2.02621 -0.00004 0.00000 -0.00297 -0.00279 2.02342 A29 1.65701 0.00001 0.00000 -0.00974 -0.00988 1.64713 A30 1.72929 0.00002 0.00000 0.00604 0.00610 1.73539 A31 1.92883 0.00000 0.00000 0.00265 0.00264 1.93147 A32 1.91806 -0.00005 0.00000 0.00082 0.00106 1.91912 A33 1.91735 0.00009 0.00000 0.00172 0.00200 1.91935 A34 1.91278 -0.00001 0.00000 0.00054 0.00079 1.91357 A35 1.91219 -0.00007 0.00000 -0.00253 -0.00232 1.90988 A36 1.87382 0.00004 0.00000 -0.00339 -0.00440 1.86941 A37 1.86220 0.00002 0.00000 0.00471 0.00450 1.86670 A38 1.53213 0.00005 0.00000 0.01360 0.01372 1.54585 A39 1.79848 -0.00015 0.00000 -0.01853 -0.01823 1.78025 A40 2.22593 -0.00008 0.00000 -0.00587 -0.00592 2.22002 A41 1.90146 0.00014 0.00000 0.00012 -0.00014 1.90131 A42 2.03235 -0.00003 0.00000 0.00458 0.00484 2.03719 A43 1.87384 0.00003 0.00000 -0.00306 -0.00328 1.87056 A44 1.55694 0.00001 0.00000 -0.00707 -0.00701 1.54993 A45 1.77694 -0.00003 0.00000 0.00338 0.00377 1.78071 A46 2.21762 -0.00002 0.00000 0.00219 0.00223 2.21985 A47 1.90279 0.00000 0.00000 -0.00354 -0.00387 1.89892 A48 2.02906 0.00001 0.00000 0.00587 0.00605 2.03511 A49 1.85042 -0.00003 0.00000 -0.00791 -0.00934 1.84108 A50 1.85161 -0.00018 0.00000 -0.01193 -0.01310 1.83851 D1 0.01212 0.00000 0.00000 -0.01188 -0.01189 0.00023 D2 2.90487 -0.00002 0.00000 -0.01237 -0.01237 2.89249 D3 -2.88293 0.00002 0.00000 -0.00927 -0.00927 -2.89220 D4 0.00982 0.00000 0.00000 -0.00975 -0.00975 0.00006 D5 0.59114 0.00002 0.00000 -0.00814 -0.00827 0.58288 D6 -2.99319 0.00002 0.00000 0.00475 0.00474 -2.98844 D7 -1.16099 0.00002 0.00000 0.00655 0.00668 -1.15431 D8 -2.79821 0.00001 0.00000 -0.01052 -0.01065 -2.80886 D9 -0.09935 0.00001 0.00000 0.00237 0.00236 -0.09700 D10 1.73285 0.00001 0.00000 0.00416 0.00429 1.73714 D11 -0.56986 -0.00002 0.00000 -0.00909 -0.00898 -0.57885 D12 2.98187 -0.00001 0.00000 0.00404 0.00405 2.98592 D13 1.14312 0.00000 0.00000 0.00893 0.00881 1.15193 D14 2.82121 -0.00001 0.00000 -0.00829 -0.00818 2.81303 D15 0.08976 0.00001 0.00000 0.00484 0.00485 0.09461 D16 -1.74899 0.00002 0.00000 0.00973 0.00961 -1.73938 D17 0.49243 0.00005 0.00000 0.05115 0.05114 0.54357 D18 2.66544 0.00007 0.00000 0.05346 0.05337 2.71881 D19 -1.61868 0.00001 0.00000 0.05328 0.05330 -1.56539 D20 -3.04728 0.00004 0.00000 0.03834 0.03837 -3.00890 D21 -0.87427 0.00006 0.00000 0.04064 0.04060 -0.83367 D22 1.12479 0.00001 0.00000 0.04047 0.04053 1.16532 D23 -1.25430 0.00003 0.00000 0.03825 0.03833 -1.21597 D24 0.91871 0.00005 0.00000 0.04055 0.04055 0.95926 D25 2.91777 -0.00001 0.00000 0.04037 0.04048 2.95825 D26 -1.02597 -0.00003 0.00000 0.02448 0.02455 -1.00142 D27 3.01135 0.00003 0.00000 0.02501 0.02497 3.03632 D28 0.97545 0.00007 0.00000 0.01838 0.01820 0.99365 D29 1.10133 0.00003 0.00000 0.02170 0.02161 1.12294 D30 -1.14454 0.00009 0.00000 0.02222 0.02203 -1.12251 D31 3.10275 0.00012 0.00000 0.01560 0.01527 3.11801 D32 -3.13950 -0.00002 0.00000 0.02464 0.02469 -3.11481 D33 0.89782 0.00004 0.00000 0.02516 0.02511 0.92293 D34 -1.13808 0.00007 0.00000 0.01854 0.01834 -1.11974 D35 0.07521 -0.00002 0.00000 -0.06668 -0.06667 0.00854 D36 2.24755 -0.00007 0.00000 -0.07269 -0.07275 2.17480 D37 -2.01506 -0.00005 0.00000 -0.07443 -0.07439 -2.08945 D38 -2.08852 -0.00002 0.00000 -0.07007 -0.07000 -2.15852 D39 0.08382 -0.00007 0.00000 -0.07608 -0.07608 0.00774 D40 2.10439 -0.00005 0.00000 -0.07782 -0.07772 2.02667 D41 2.17802 -0.00003 0.00000 -0.07164 -0.07167 2.10634 D42 -1.93283 -0.00008 0.00000 -0.07765 -0.07776 -2.01058 D43 0.08774 -0.00006 0.00000 -0.07939 -0.07939 0.00835 D44 -0.60796 0.00001 0.00000 0.05076 0.05078 -0.55718 D45 2.96396 0.00000 0.00000 0.03767 0.03764 3.00160 D46 1.17265 -0.00003 0.00000 0.03651 0.03642 1.20907 D47 -2.78527 0.00004 0.00000 0.05406 0.05415 -2.73112 D48 0.78665 0.00002 0.00000 0.04097 0.04101 0.82767 D49 -1.00466 0.00000 0.00000 0.03980 0.03979 -0.96487 D50 1.49538 0.00008 0.00000 0.05731 0.05731 1.55269 D51 -1.21589 0.00007 0.00000 0.04423 0.04418 -1.17171 D52 -3.00720 0.00005 0.00000 0.04306 0.04295 -2.96424 D53 0.96621 0.00002 0.00000 0.02691 0.02684 0.99305 D54 -3.06828 0.00001 0.00000 0.02579 0.02578 -3.04250 D55 -1.03172 0.00002 0.00000 0.03051 0.03072 -1.00100 D56 -1.15215 -0.00001 0.00000 0.02172 0.02179 -1.13035 D57 1.09655 -0.00002 0.00000 0.02060 0.02073 1.11728 D58 3.13311 -0.00001 0.00000 0.02532 0.02567 -3.12441 D59 3.08124 0.00003 0.00000 0.02588 0.02582 3.10706 D60 -0.95325 0.00002 0.00000 0.02475 0.02476 -0.92849 D61 1.08331 0.00003 0.00000 0.02947 0.02970 1.11301 D62 1.81741 0.00004 0.00000 -0.08431 -0.08450 1.73292 D63 -2.34294 0.00001 0.00000 -0.08014 -0.08002 -2.42296 D64 -0.26733 -0.00006 0.00000 -0.08483 -0.08490 -0.35222 D65 -1.80787 0.00007 0.00000 0.07834 0.07847 -1.72940 D66 2.35331 0.00006 0.00000 0.07558 0.07541 2.42872 D67 0.27733 0.00009 0.00000 0.07829 0.07827 0.35559 D68 0.03488 -0.00003 0.00000 -0.02999 -0.03002 0.00487 D69 -1.75562 -0.00006 0.00000 -0.01898 -0.01891 -1.77453 D70 1.94691 -0.00005 0.00000 -0.02917 -0.02899 1.91792 D71 1.78622 0.00003 0.00000 -0.01049 -0.01059 1.77563 D72 -0.00428 -0.00001 0.00000 0.00053 0.00052 -0.00376 D73 -2.58494 0.00001 0.00000 -0.00966 -0.00956 -2.59450 D74 -1.89574 0.00008 0.00000 -0.01102 -0.01116 -1.90691 D75 2.59694 0.00004 0.00000 -0.00001 -0.00006 2.59688 D76 0.01628 0.00006 0.00000 -0.01020 -0.01014 0.00615 D77 -2.15509 -0.00007 0.00000 -0.03845 -0.03812 -2.19321 D78 -0.18222 -0.00006 0.00000 -0.04181 -0.04161 -0.22383 D79 2.48631 -0.00004 0.00000 -0.04574 -0.04568 2.44063 D80 2.13276 0.00005 0.00000 0.05542 0.05510 2.18785 D81 0.15634 0.00003 0.00000 0.05862 0.05848 0.21483 D82 -2.49215 0.00005 0.00000 0.05056 0.05055 -2.44160 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.148951 0.001800 NO RMS Displacement 0.034057 0.001200 NO Predicted change in Energy=-6.776795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234442 0.387285 0.078432 2 6 0 -2.238642 -1.024255 0.078049 3 6 0 -2.558321 -1.684068 -1.093850 4 6 0 -3.557984 -1.094405 -2.066512 5 6 0 -3.558536 0.463515 -2.061969 6 6 0 -2.550787 1.048455 -1.094252 7 1 0 -1.768793 0.925394 0.900115 8 1 0 -1.776099 -1.565110 0.899745 9 1 0 -2.422585 -2.763229 -1.145962 10 1 0 -3.377874 -1.484908 -3.077128 11 1 0 -3.386459 0.859019 -3.072020 12 1 0 -2.411219 2.127157 -1.146247 13 1 0 -4.555670 0.824498 -1.774819 14 1 0 -4.557630 -1.456846 -1.789689 15 6 0 1.141388 -0.312345 -1.287983 16 6 0 -0.722884 -1.009036 -2.310685 17 6 0 -0.726568 0.374129 -2.312402 18 1 0 2.002537 -0.314306 -1.980500 19 1 0 -1.044430 -1.664710 -3.108367 20 1 0 -1.048662 1.026030 -3.113102 21 1 0 1.481703 -0.310752 -0.249280 22 8 0 0.331486 0.827167 -1.525943 23 8 0 0.330637 -1.457125 -1.518170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411547 0.000000 3 C 2.402009 1.382351 0.000000 4 C 2.923688 2.518873 1.514298 0.000000 5 C 2.518006 2.921516 2.559257 1.557926 0.000000 6 C 1.382898 2.401635 2.732533 2.559606 1.514658 7 H 1.086993 2.167413 3.377653 4.010195 3.491484 8 H 2.167136 1.087039 2.144864 3.492184 4.008010 9 H 3.385303 2.134495 1.088911 2.218449 3.541374 10 H 3.843189 3.386029 2.155162 1.098306 2.204435 11 H 3.387480 3.845405 3.326599 2.203709 1.098288 12 H 2.135004 3.385274 3.814423 3.541245 2.218691 13 H 3.002298 3.495659 3.278114 2.182351 1.098655 14 H 3.505410 3.008868 2.129099 1.098766 2.181768 15 C 3.708477 3.714494 3.950590 4.827196 4.826002 16 C 3.153157 2.829099 2.303299 2.846875 3.204869 17 C 2.826649 3.155329 3.012701 3.199058 2.844424 18 H 4.762712 4.767521 4.843947 5.615634 5.615797 19 H 3.972720 3.462596 2.520024 2.780047 3.456156 20 H 3.464095 3.975319 3.701497 3.447940 2.778627 21 H 3.795311 3.802262 4.349838 5.414323 5.411963 22 O 3.058022 3.550508 3.852790 4.371799 3.943581 23 O 3.539861 3.055566 2.928759 3.943807 4.371525 6 7 8 9 10 6 C 0.000000 7 H 2.145730 0.000000 8 H 3.377408 2.490514 0.000000 9 H 3.814190 4.268467 2.457305 0.000000 10 H 3.321716 4.921093 4.288080 2.505212 0.000000 11 H 2.155412 4.289418 4.923878 4.214194 2.343947 12 H 1.088936 2.458565 4.268758 4.890399 4.208293 13 H 2.129057 3.864212 4.537569 4.221055 2.901132 14 H 3.284446 4.548376 3.870619 2.584461 1.746457 15 C 3.939729 3.845637 3.855814 4.327691 4.999968 16 C 3.009021 3.891681 3.424228 2.706060 2.804079 17 C 2.294859 3.422045 3.896158 3.752343 3.327198 18 H 4.834802 4.904868 4.913086 5.125953 5.614422 19 H 3.699599 4.827139 4.075564 2.637630 2.340570 20 H 2.516473 4.078557 4.831781 4.485063 3.425103 21 H 4.338479 3.662634 3.675180 4.697037 5.743767 22 O 2.922810 3.210385 4.006103 4.540951 4.638018 23 O 3.841905 3.991504 3.208786 3.069964 4.022956 11 12 13 14 15 11 H 0.000000 12 H 2.503571 0.000000 13 H 1.746705 2.586638 0.000000 14 H 2.894692 4.226840 2.281393 0.000000 15 C 5.005625 4.311876 5.829742 5.834416 0.000000 16 C 3.341240 3.747278 4.282435 3.895799 2.237590 17 C 2.808408 2.696492 3.892795 4.278170 2.238290 18 H 5.622222 5.112530 6.659525 6.661652 1.105062 19 H 3.443200 4.482887 4.505920 3.758284 3.149681 20 H 2.344114 2.633924 3.759085 4.497660 3.149385 21 H 5.747628 4.680041 6.329766 6.337187 1.093033 22 O 4.026720 3.058851 4.893489 5.402752 1.418116 23 O 4.647124 4.528043 5.398858 4.895802 1.421558 16 17 18 19 20 16 C 0.000000 17 C 1.383171 0.000000 18 H 2.831889 2.834099 0.000000 19 H 1.081479 2.211665 3.518478 0.000000 20 H 2.211673 1.081591 3.519816 2.690748 0.000000 21 H 3.097935 3.098709 1.807873 4.048325 4.048606 22 O 2.258131 1.394001 2.074126 3.256787 2.112683 23 O 1.392397 2.258756 2.077267 2.112493 3.257657 21 22 23 21 H 0.000000 22 O 2.061002 0.000000 23 O 2.061361 2.284305 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 -0.812809 0.698259 1.468863 2 6 0 -0.819233 -0.713256 1.461947 3 6 0 -1.109582 -1.367234 0.279194 4 6 0 -2.082855 -0.771493 -0.716261 5 6 0 -2.081056 0.786390 -0.704645 6 6 0 -1.097713 1.365246 0.291422 7 1 0 -0.367685 1.231865 2.304735 8 1 0 -0.378924 -1.258596 2.292842 9 1 0 -0.974255 -2.446379 0.225694 10 1 0 -1.877322 -1.157740 -1.723657 11 1 0 -1.882323 1.186150 -1.708105 12 1 0 -0.955139 2.443933 0.247958 13 1 0 -3.084702 1.147771 -0.441697 14 1 0 -3.089890 -1.133477 -0.466995 15 6 0 2.596075 -0.000944 0.186899 16 6 0 0.757737 -0.689845 -0.886759 17 6 0 0.756290 0.693318 -0.882276 18 1 0 3.474819 -0.001247 -0.483154 19 1 0 0.455863 -1.341369 -1.695453 20 1 0 0.456016 1.349369 -1.688050 21 1 0 2.909451 -0.004612 1.234039 22 8 0 1.794394 1.141005 -0.066705 23 8 0 1.789727 -1.143294 -0.069353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9578220 0.9995225 0.9273425 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 649.3931122654 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007016 0.000084 -0.001978 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490552384 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058251 -0.000181147 0.000018701 2 6 0.000056340 0.000282921 0.000247989 3 6 0.000063406 -0.000138797 -0.000194678 4 6 -0.000162486 0.000148041 0.000007605 5 6 0.000139349 -0.000113500 -0.000182510 6 6 0.000003828 0.000031558 0.000006705 7 1 0.000018964 -0.000010920 -0.000001606 8 1 -0.000020738 0.000004036 0.000003489 9 1 -0.000004923 -0.000017856 0.000003293 10 1 0.000021337 0.000053090 -0.000034365 11 1 -0.000008437 -0.000020249 -0.000020269 12 1 -0.000001015 0.000003232 0.000023497 13 1 -0.000028153 -0.000071291 0.000061377 14 1 -0.000000360 0.000040538 0.000017713 15 6 0.000136139 -0.001047453 0.000780623 16 6 -0.001033761 -0.000641997 -0.000236066 17 6 -0.000161261 0.000547092 -0.000040862 18 1 -0.000209387 -0.000159541 -0.000014627 19 1 -0.000045025 -0.000149043 0.000065493 20 1 0.000019209 0.000036796 0.000013077 21 1 -0.000015796 0.000098760 0.000098897 22 8 -0.000014034 0.000791207 -0.000270295 23 8 0.001305053 0.000514522 -0.000353183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305053 RMS 0.000315689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820204 RMS 0.000136833 Search for a saddle point. Step number 12 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03884 0.00069 0.00232 0.00338 0.00493 Eigenvalues --- 0.01345 0.01444 0.01499 0.01602 0.02303 Eigenvalues --- 0.02382 0.02529 0.02835 0.03216 0.03529 Eigenvalues --- 0.03620 0.04080 0.04362 0.04647 0.05184 Eigenvalues --- 0.05189 0.05475 0.07160 0.07200 0.07503 Eigenvalues --- 0.07534 0.07942 0.08524 0.09185 0.09443 Eigenvalues --- 0.09545 0.10092 0.10657 0.10965 0.11803 Eigenvalues --- 0.11867 0.12620 0.14567 0.18587 0.18975 Eigenvalues --- 0.22983 0.25514 0.25656 0.25893 0.28662 Eigenvalues --- 0.29016 0.29883 0.30411 0.31510 0.31910 Eigenvalues --- 0.31925 0.32750 0.33965 0.35267 0.35271 Eigenvalues --- 0.35974 0.36065 0.37255 0.38793 0.39085 Eigenvalues --- 0.41550 0.41566 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56312 -0.55988 -0.17580 0.17432 0.15479 D79 R21 D5 D11 D17 1 -0.15308 0.12347 0.11831 -0.11744 0.11231 RFO step: Lambda0=9.338140489D-07 Lambda=-7.46164933D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01387164 RMS(Int)= 0.00025013 Iteration 2 RMS(Cart)= 0.00030066 RMS(Int)= 0.00008138 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66744 -0.00015 0.00000 -0.00023 -0.00025 2.66718 R2 2.61330 0.00005 0.00000 -0.00020 -0.00020 2.61309 R3 2.05412 0.00000 0.00000 0.00017 0.00017 2.05429 R4 2.61227 0.00026 0.00000 0.00091 0.00090 2.61317 R5 2.05421 -0.00001 0.00000 0.00007 0.00007 2.05428 R6 2.86161 0.00013 0.00000 0.00072 0.00074 2.86235 R7 2.05774 0.00002 0.00000 0.00004 0.00004 2.05778 R8 4.35260 -0.00006 0.00000 -0.00219 -0.00221 4.35040 R9 2.94405 -0.00010 0.00000 -0.00090 -0.00085 2.94320 R10 2.07550 0.00002 0.00000 0.00010 0.00010 2.07559 R11 2.07637 -0.00001 0.00000 -0.00009 -0.00009 2.07628 R12 2.86229 0.00008 0.00000 0.00004 0.00006 2.86235 R13 2.07546 0.00001 0.00000 0.00001 0.00001 2.07547 R14 2.07616 0.00002 0.00000 0.00016 0.00016 2.07632 R15 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05775 R16 4.33666 -0.00004 0.00000 0.01009 0.01009 4.34674 R17 2.08826 -0.00015 0.00000 -0.00103 -0.00103 2.08723 R18 2.06553 0.00009 0.00000 0.00103 0.00103 2.06656 R19 2.67985 0.00082 0.00000 0.00457 0.00457 2.68442 R20 2.68635 -0.00051 0.00000 -0.00193 -0.00196 2.68440 R21 2.61381 0.00057 0.00000 0.00058 0.00057 2.61438 R22 2.04370 0.00006 0.00000 -0.00017 -0.00017 2.04352 R23 2.63125 0.00068 0.00000 0.00080 0.00080 2.63205 R24 2.04391 0.00001 0.00000 -0.00037 -0.00037 2.04354 R25 2.63428 0.00037 0.00000 -0.00213 -0.00211 2.63217 A1 2.06825 0.00005 0.00000 0.00063 0.00065 2.06890 A2 2.09038 -0.00003 0.00000 -0.00015 -0.00016 2.09023 A3 2.09709 -0.00002 0.00000 -0.00027 -0.00027 2.09681 A4 2.06943 0.00000 0.00000 -0.00036 -0.00035 2.06909 A5 2.08987 0.00000 0.00000 0.00036 0.00035 2.09022 A6 2.09640 0.00000 0.00000 0.00014 0.00014 2.09654 A7 2.10753 -0.00007 0.00000 -0.00103 -0.00104 2.10649 A8 2.07691 0.00000 0.00000 0.00003 0.00001 2.07693 A9 1.69482 0.00007 0.00000 0.00291 0.00292 1.69774 A10 2.02357 0.00006 0.00000 0.00003 0.00005 2.02362 A11 1.64346 -0.00004 0.00000 -0.00034 -0.00036 1.64309 A12 1.73740 -0.00002 0.00000 -0.00031 -0.00030 1.73710 A13 1.96899 0.00000 0.00000 0.00024 0.00023 1.96922 A14 1.92232 0.00002 0.00000 0.00030 0.00031 1.92263 A15 1.88633 0.00001 0.00000 -0.00008 -0.00008 1.88626 A16 1.93723 -0.00002 0.00000 -0.00058 -0.00058 1.93665 A17 1.90583 -0.00004 0.00000 -0.00042 -0.00042 1.90541 A18 1.83769 0.00002 0.00000 0.00056 0.00056 1.83825 A19 1.96905 0.00006 0.00000 0.00028 0.00028 1.96933 A20 1.93625 0.00000 0.00000 0.00028 0.00029 1.93654 A21 1.90673 -0.00009 0.00000 -0.00142 -0.00142 1.90531 A22 1.92225 0.00001 0.00000 0.00084 0.00084 1.92309 A23 1.88596 -0.00002 0.00000 -0.00036 -0.00036 1.88560 A24 1.83822 0.00003 0.00000 0.00033 0.00032 1.83854 A25 2.10522 -0.00004 0.00000 0.00016 0.00015 2.10537 A26 2.07691 -0.00001 0.00000 0.00016 0.00015 2.07706 A27 1.69895 0.00008 0.00000 0.00011 0.00013 1.69908 A28 2.02342 0.00004 0.00000 0.00053 0.00056 2.02397 A29 1.64713 -0.00005 0.00000 -0.00228 -0.00230 1.64483 A30 1.73539 -0.00002 0.00000 0.00008 0.00009 1.73547 A31 1.93147 0.00009 0.00000 -0.00146 -0.00147 1.93000 A32 1.91912 -0.00003 0.00000 -0.00128 -0.00117 1.91795 A33 1.91935 -0.00029 0.00000 -0.00165 -0.00154 1.91781 A34 1.91357 0.00003 0.00000 -0.00140 -0.00129 1.91228 A35 1.90988 0.00018 0.00000 0.00231 0.00241 1.91229 A36 1.86941 0.00002 0.00000 0.00367 0.00322 1.87263 A37 1.86670 -0.00003 0.00000 0.00136 0.00137 1.86807 A38 1.54585 -0.00004 0.00000 -0.00075 -0.00076 1.54509 A39 1.78025 0.00025 0.00000 0.00589 0.00596 1.78621 A40 2.22002 0.00012 0.00000 0.00115 0.00117 2.22119 A41 1.90131 -0.00023 0.00000 0.00026 0.00011 1.90142 A42 2.03719 0.00004 0.00000 -0.00476 -0.00467 2.03252 A43 1.87056 -0.00007 0.00000 -0.00187 -0.00187 1.86869 A44 1.54993 0.00000 0.00000 -0.00355 -0.00355 1.54637 A45 1.78071 0.00009 0.00000 0.00337 0.00349 1.78420 A46 2.21985 0.00001 0.00000 0.00105 0.00107 2.22092 A47 1.89892 -0.00002 0.00000 0.00289 0.00275 1.90167 A48 2.03511 0.00000 0.00000 -0.00274 -0.00267 2.03243 A49 1.84108 0.00000 0.00000 0.00682 0.00630 1.84738 A50 1.83851 0.00035 0.00000 0.00952 0.00896 1.84747 D1 0.00023 0.00000 0.00000 0.00093 0.00093 0.00116 D2 2.89249 0.00001 0.00000 0.00158 0.00157 2.89407 D3 -2.89220 -0.00001 0.00000 -0.00001 0.00000 -2.89220 D4 0.00006 0.00000 0.00000 0.00065 0.00065 0.00071 D5 0.58288 -0.00002 0.00000 -0.00147 -0.00147 0.58140 D6 -2.98844 -0.00003 0.00000 0.00091 0.00092 -2.98753 D7 -1.15431 -0.00001 0.00000 0.00112 0.00114 -1.15317 D8 -2.80886 -0.00002 0.00000 -0.00052 -0.00052 -2.80939 D9 -0.09700 -0.00002 0.00000 0.00187 0.00187 -0.09513 D10 1.73714 0.00000 0.00000 0.00208 0.00209 1.73923 D11 -0.57885 0.00002 0.00000 -0.00151 -0.00151 -0.58035 D12 2.98592 0.00001 0.00000 0.00109 0.00108 2.98700 D13 1.15193 -0.00001 0.00000 -0.00032 -0.00035 1.15158 D14 2.81303 0.00000 0.00000 -0.00220 -0.00219 2.81084 D15 0.09461 0.00000 0.00000 0.00040 0.00040 0.09501 D16 -1.73938 -0.00002 0.00000 -0.00101 -0.00103 -1.74041 D17 0.54357 -0.00001 0.00000 0.00283 0.00283 0.54640 D18 2.71881 -0.00002 0.00000 0.00248 0.00247 2.72128 D19 -1.56539 0.00003 0.00000 0.00326 0.00326 -1.56212 D20 -3.00890 -0.00002 0.00000 0.00032 0.00032 -3.00858 D21 -0.83367 -0.00003 0.00000 -0.00003 -0.00004 -0.83370 D22 1.16532 0.00002 0.00000 0.00075 0.00075 1.16607 D23 -1.21597 -0.00005 0.00000 -0.00019 -0.00019 -1.21617 D24 0.95926 -0.00006 0.00000 -0.00055 -0.00055 0.95871 D25 2.95825 -0.00001 0.00000 0.00024 0.00024 2.95849 D26 -1.00142 0.00009 0.00000 0.00237 0.00239 -0.99903 D27 3.03632 -0.00002 0.00000 0.00113 0.00113 3.03744 D28 0.99365 -0.00007 0.00000 0.00570 0.00561 0.99926 D29 1.12294 0.00002 0.00000 0.00172 0.00173 1.12468 D30 -1.12251 -0.00009 0.00000 0.00048 0.00047 -1.12203 D31 3.11801 -0.00014 0.00000 0.00505 0.00495 3.12297 D32 -3.11481 0.00007 0.00000 0.00162 0.00165 -3.11316 D33 0.92293 -0.00004 0.00000 0.00038 0.00039 0.92332 D34 -1.11974 -0.00009 0.00000 0.00496 0.00487 -1.11487 D35 0.00854 -0.00003 0.00000 -0.00324 -0.00324 0.00530 D36 2.17480 0.00003 0.00000 -0.00170 -0.00170 2.17310 D37 -2.08945 0.00001 0.00000 -0.00198 -0.00198 -2.09143 D38 -2.15852 -0.00005 0.00000 -0.00337 -0.00337 -2.16189 D39 0.00774 0.00001 0.00000 -0.00183 -0.00183 0.00591 D40 2.02667 0.00000 0.00000 -0.00211 -0.00211 2.02456 D41 2.10634 -0.00004 0.00000 -0.00347 -0.00348 2.10287 D42 -2.01058 0.00002 0.00000 -0.00193 -0.00193 -2.01252 D43 0.00835 0.00001 0.00000 -0.00222 -0.00222 0.00613 D44 -0.55718 0.00004 0.00000 0.00277 0.00277 -0.55441 D45 3.00160 0.00005 0.00000 0.00054 0.00054 3.00214 D46 1.20907 0.00009 0.00000 0.00152 0.00153 1.21060 D47 -2.73112 -0.00001 0.00000 0.00154 0.00154 -2.72957 D48 0.82767 0.00000 0.00000 -0.00069 -0.00068 0.82698 D49 -0.96487 0.00004 0.00000 0.00030 0.00030 -0.96456 D50 1.55269 -0.00005 0.00000 0.00092 0.00091 1.55361 D51 -1.17171 -0.00004 0.00000 -0.00131 -0.00131 -1.17302 D52 -2.96424 0.00001 0.00000 -0.00033 -0.00033 -2.96457 D53 0.99305 -0.00001 0.00000 0.00091 0.00088 0.99393 D54 -3.04250 -0.00001 0.00000 0.00027 0.00028 -3.04222 D55 -1.00100 0.00000 0.00000 -0.00307 -0.00299 -1.00399 D56 -1.13035 0.00003 0.00000 0.00118 0.00116 -1.12919 D57 1.11728 0.00002 0.00000 0.00054 0.00056 1.11784 D58 -3.12441 0.00004 0.00000 -0.00280 -0.00271 -3.12712 D59 3.10706 0.00000 0.00000 0.00113 0.00109 3.10815 D60 -0.92849 -0.00001 0.00000 0.00049 0.00049 -0.92800 D61 1.11301 0.00001 0.00000 -0.00285 -0.00278 1.11023 D62 1.73292 -0.00013 0.00000 0.05176 0.05169 1.78460 D63 -2.42296 -0.00001 0.00000 0.04820 0.04827 -2.37469 D64 -0.35222 0.00023 0.00000 0.05230 0.05229 -0.29994 D65 -1.72940 -0.00008 0.00000 -0.05469 -0.05463 -1.78403 D66 2.42872 -0.00012 0.00000 -0.05330 -0.05337 2.37535 D67 0.35559 -0.00026 0.00000 -0.05499 -0.05500 0.30059 D68 0.00487 -0.00002 0.00000 -0.00190 -0.00190 0.00297 D69 -1.77453 0.00003 0.00000 0.00393 0.00394 -1.77059 D70 1.91792 0.00004 0.00000 0.00239 0.00246 1.92038 D71 1.77563 -0.00004 0.00000 -0.00123 -0.00122 1.77441 D72 -0.00376 0.00000 0.00000 0.00460 0.00461 0.00085 D73 -2.59450 0.00002 0.00000 0.00305 0.00313 -2.59137 D74 -1.90691 -0.00018 0.00000 -0.00942 -0.00944 -1.91635 D75 2.59688 -0.00014 0.00000 -0.00358 -0.00361 2.59327 D76 0.00615 -0.00012 0.00000 -0.00513 -0.00509 0.00106 D77 -2.19321 0.00020 0.00000 0.03210 0.03219 -2.16101 D78 -0.22383 0.00019 0.00000 0.03644 0.03654 -0.18729 D79 2.44063 0.00011 0.00000 0.03109 0.03116 2.47180 D80 2.18785 -0.00017 0.00000 -0.02862 -0.02866 2.15919 D81 0.21483 -0.00013 0.00000 -0.02917 -0.02922 0.18561 D82 -2.44160 -0.00012 0.00000 -0.03164 -0.03162 -2.47321 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.091390 0.001800 NO RMS Displacement 0.013850 0.001200 NO Predicted change in Energy=-3.771637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227045 0.388031 0.076545 2 6 0 -2.229547 -1.023380 0.076244 3 6 0 -2.552823 -1.683444 -1.095090 4 6 0 -3.558537 -1.094167 -2.062340 5 6 0 -3.559454 0.463305 -2.058774 6 6 0 -2.549355 1.049493 -1.094221 7 1 0 -1.759006 0.926639 0.896662 8 1 0 -1.764005 -1.563984 0.896458 9 1 0 -2.417039 -2.762597 -1.147673 10 1 0 -3.384402 -1.484684 -3.074052 11 1 0 -3.391758 0.858513 -3.069683 12 1 0 -2.410378 2.128227 -1.146667 13 1 0 -4.556107 0.822781 -1.767762 14 1 0 -4.556472 -1.456230 -1.779112 15 6 0 1.135649 -0.314789 -1.279072 16 6 0 -0.726124 -1.009209 -2.323254 17 6 0 -0.727168 0.374260 -2.324914 18 1 0 2.024930 -0.315628 -1.934156 19 1 0 -1.053494 -1.665191 -3.118185 20 1 0 -1.056270 1.027613 -3.121304 21 1 0 1.433342 -0.312872 -0.226797 22 8 0 0.337143 0.828495 -1.549644 23 8 0 0.338086 -1.459630 -1.545745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411413 0.000000 3 C 2.402055 1.382828 0.000000 4 C 2.923117 2.518882 1.514689 0.000000 5 C 2.518049 2.921847 2.559400 1.557477 0.000000 6 C 1.382790 2.401888 2.732939 2.559488 1.514688 7 H 1.087084 2.167272 3.377833 4.009697 3.491547 8 H 2.167262 1.087076 2.145406 3.492214 4.008359 9 H 3.385449 2.134948 1.088932 2.218849 3.541421 10 H 3.843540 3.386865 2.155765 1.098357 2.203655 11 H 3.387722 3.845661 3.326316 2.203523 1.098293 12 H 2.134980 3.385386 3.814681 3.541264 2.219072 13 H 3.002500 3.495934 3.278231 2.180966 1.098739 14 H 3.502997 3.007372 2.129348 1.098718 2.181025 15 C 3.693150 3.696420 3.938513 4.822481 4.822588 16 C 3.156593 2.831620 2.302131 2.845674 3.204061 17 C 2.831400 3.158496 3.013243 3.200294 2.846157 18 H 4.755769 4.758486 4.850853 5.638941 5.639824 19 H 3.974825 3.464014 2.518180 2.777790 3.454371 20 H 3.464969 3.975860 3.700682 3.447419 2.777291 21 H 3.739213 3.743449 4.303709 5.375733 5.374626 22 O 3.068152 3.558208 3.855951 4.374450 3.946650 23 O 3.553248 3.068208 2.934372 3.947671 4.376266 6 7 8 9 10 6 C 0.000000 7 H 2.145544 0.000000 8 H 3.377845 2.490628 0.000000 9 H 3.814759 4.268814 2.457966 0.000000 10 H 3.322512 4.921683 4.289164 2.505950 0.000000 11 H 2.156053 4.289804 4.924261 4.213862 2.343213 12 H 1.088914 2.458311 4.269026 4.890829 4.209117 13 H 2.128876 3.864417 4.537681 4.220788 2.898910 14 H 3.282718 4.545729 3.868870 2.585050 1.746834 15 C 3.933788 3.828053 3.834242 4.316320 5.002146 16 C 3.012133 3.896436 3.428049 2.704728 2.802894 17 C 2.300198 3.427589 3.899879 3.752524 3.328330 18 H 4.846971 4.886198 4.891502 5.131988 5.650391 19 H 3.701828 4.830562 4.078287 2.635616 2.338303 20 H 2.517706 4.080206 4.833184 4.484707 3.425503 21 H 4.297713 3.604113 3.612480 4.655599 5.717575 22 O 2.930550 3.223025 4.015245 4.543461 4.639452 23 O 3.851867 4.007172 3.223977 3.073581 4.024086 11 12 13 14 15 11 H 0.000000 12 H 2.504650 0.000000 13 H 1.746993 2.587297 0.000000 14 H 2.894852 4.225404 2.279039 0.000000 15 C 5.008027 4.308151 5.824858 5.826934 0.000000 16 C 3.339333 3.750277 4.281767 3.894545 2.244712 17 C 2.808776 2.701456 3.895172 4.279272 2.244695 18 H 5.657608 5.124893 6.680846 6.681307 1.104517 19 H 3.440772 4.485314 4.503548 3.756013 3.162003 20 H 2.342170 2.635176 3.758043 4.496929 3.162336 21 H 5.721515 4.645354 6.287908 6.292441 1.093576 22 O 4.026925 3.066035 4.898113 5.405561 1.420534 23 O 4.648431 4.537184 5.404796 4.900119 1.420521 16 17 18 19 20 16 C 0.000000 17 C 1.383471 0.000000 18 H 2.863695 2.864031 0.000000 19 H 1.081387 2.212494 3.563697 0.000000 20 H 2.212357 1.081395 3.564745 2.692807 0.000000 21 H 3.089225 3.089020 1.806948 4.046386 4.046386 22 O 2.259683 1.392885 2.074967 3.257707 2.109825 23 O 1.392818 2.259430 2.074860 2.109815 3.257759 21 22 23 21 H 0.000000 22 O 2.062594 0.000000 23 O 2.062586 2.288128 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 -0.812148 0.702578 1.468011 2 6 0 -0.815375 -0.708829 1.465437 3 6 0 -1.105397 -1.366901 0.284318 4 6 0 -2.082760 -0.775564 -0.710349 5 6 0 -2.082969 0.781902 -0.704382 6 6 0 -1.100534 1.366029 0.289548 7 1 0 -0.367451 1.239655 2.302004 8 1 0 -0.373738 -1.250962 2.297773 9 1 0 -0.968728 -2.446048 0.233952 10 1 0 -1.879994 -1.164616 -1.717282 11 1 0 -1.886254 1.178576 -1.709470 12 1 0 -0.959554 2.444764 0.242777 13 1 0 -3.087342 1.141490 -0.441402 14 1 0 -3.088567 -1.137500 -0.456312 15 6 0 2.587536 -0.000046 0.207922 16 6 0 0.755995 -0.691802 -0.890105 17 6 0 0.755719 0.691669 -0.889636 18 1 0 3.495170 -0.000375 -0.421489 19 1 0 0.451128 -1.346370 -1.695086 20 1 0 0.449843 1.346437 -1.694083 21 1 0 2.855046 0.000078 1.268274 22 8 0 1.797682 1.144105 -0.083568 23 8 0 1.797323 -1.144023 -0.083212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534122 0.9989222 0.9273108 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 649.1260314114 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001422 -0.000037 -0.000497 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586178 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000010645 0.000026754 0.000023208 2 6 -0.000015769 -0.000042272 -0.000051457 3 6 0.000005188 0.000063678 0.000050611 4 6 0.000037687 -0.000080103 0.000012102 5 6 -0.000011629 0.000082155 0.000029018 6 6 0.000004053 -0.000041422 -0.000019692 7 1 -0.000000745 -0.000001366 -0.000003780 8 1 0.000004042 -0.000002736 -0.000000642 9 1 0.000009571 0.000003297 -0.000009200 10 1 -0.000007673 -0.000018753 0.000012153 11 1 0.000007908 0.000016579 0.000007275 12 1 -0.000018024 0.000001909 0.000004314 13 1 0.000012219 0.000031688 -0.000026272 14 1 0.000011017 -0.000028669 -0.000006216 15 6 -0.000011418 0.000015631 -0.000043015 16 6 0.000059270 0.000068054 -0.000030483 17 6 -0.000025793 -0.000068810 0.000017853 18 1 0.000007869 0.000010507 0.000005652 19 1 -0.000014488 0.000009352 -0.000003822 20 1 0.000016452 -0.000012008 -0.000020014 21 1 -0.000008117 -0.000006195 0.000005955 22 8 0.000015376 -0.000001074 0.000020454 23 8 -0.000066353 -0.000026196 0.000025999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082155 RMS 0.000029435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089649 RMS 0.000015282 Search for a saddle point. Step number 13 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 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00067 0.00245 0.00345 0.00511 Eigenvalues --- 0.01345 0.01448 0.01499 0.01604 0.02309 Eigenvalues --- 0.02393 0.02531 0.02829 0.03213 0.03534 Eigenvalues --- 0.03623 0.04080 0.04362 0.04646 0.05176 Eigenvalues --- 0.05189 0.05473 0.07066 0.07201 0.07504 Eigenvalues --- 0.07505 0.07949 0.08524 0.09158 0.09458 Eigenvalues --- 0.09562 0.10174 0.10659 0.10967 0.11804 Eigenvalues --- 0.11868 0.12643 0.14569 0.18598 0.18974 Eigenvalues --- 0.23058 0.25516 0.25792 0.25893 0.28657 Eigenvalues --- 0.29209 0.29885 0.30412 0.31511 0.31911 Eigenvalues --- 0.31969 0.32763 0.33974 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37429 0.38793 0.39116 Eigenvalues --- 0.41568 0.41591 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56277 -0.56164 -0.17604 0.17337 0.15534 D79 R21 D5 D11 D69 1 -0.15269 0.12313 0.11788 -0.11680 -0.11298 RFO step: Lambda0=4.799655801D-09 Lambda=-7.23888400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226143 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66718 0.00002 0.00000 0.00004 0.00004 2.66723 R2 2.61309 0.00001 0.00000 -0.00003 -0.00003 2.61306 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61317 -0.00005 0.00000 -0.00013 -0.00013 2.61304 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.86235 -0.00005 0.00000 -0.00011 -0.00011 2.86223 R7 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.35040 -0.00002 0.00000 -0.00167 -0.00167 4.34873 R9 2.94320 0.00009 0.00000 0.00037 0.00037 2.94357 R10 2.07559 -0.00001 0.00000 -0.00007 -0.00007 2.07553 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R12 2.86235 -0.00004 0.00000 -0.00011 -0.00011 2.86223 R13 2.07547 0.00000 0.00000 0.00005 0.00005 2.07553 R14 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R15 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R16 4.34674 0.00001 0.00000 0.00128 0.00128 4.34802 R17 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 R18 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R19 2.68442 -0.00003 0.00000 0.00000 0.00001 2.68443 R20 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R21 2.61438 -0.00006 0.00000 -0.00016 -0.00016 2.61422 R22 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R23 2.63205 -0.00004 0.00000 0.00006 0.00006 2.63210 R24 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63217 0.00000 0.00000 -0.00008 -0.00008 2.63209 A1 2.06890 -0.00001 0.00000 0.00002 0.00002 2.06892 A2 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A3 2.09681 0.00000 0.00000 -0.00012 -0.00012 2.09669 A4 2.06909 0.00000 0.00000 -0.00015 -0.00015 2.06894 A5 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A6 2.09654 0.00000 0.00000 0.00014 0.00014 2.09668 A7 2.10649 0.00002 0.00000 -0.00041 -0.00041 2.10608 A8 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A9 1.69774 0.00001 0.00000 0.00074 0.00074 1.69848 A10 2.02362 -0.00001 0.00000 0.00005 0.00005 2.02367 A11 1.64309 -0.00001 0.00000 0.00078 0.00078 1.64387 A12 1.73710 -0.00001 0.00000 -0.00077 -0.00077 1.73634 A13 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A14 1.92263 -0.00001 0.00000 0.00011 0.00011 1.92273 A15 1.88626 -0.00001 0.00000 -0.00030 -0.00030 1.88596 A16 1.93665 0.00001 0.00000 0.00003 0.00003 1.93668 A17 1.90541 0.00002 0.00000 0.00023 0.00023 1.90564 A18 1.83825 -0.00001 0.00000 -0.00003 -0.00003 1.83823 A19 1.96933 -0.00003 0.00000 -0.00017 -0.00017 1.96916 A20 1.93654 0.00002 0.00000 0.00014 0.00014 1.93668 A21 1.90531 0.00003 0.00000 0.00033 0.00033 1.90564 A22 1.92309 -0.00001 0.00000 -0.00036 -0.00036 1.92273 A23 1.88560 0.00000 0.00000 0.00038 0.00038 1.88598 A24 1.83854 -0.00001 0.00000 -0.00031 -0.00031 1.83823 A25 2.10537 0.00002 0.00000 0.00069 0.00069 2.10606 A26 2.07706 0.00000 0.00000 -0.00010 -0.00010 2.07695 A27 1.69908 0.00000 0.00000 -0.00048 -0.00048 1.69860 A28 2.02397 -0.00002 0.00000 -0.00030 -0.00030 2.02368 A29 1.64483 0.00000 0.00000 -0.00086 -0.00086 1.64397 A30 1.73547 0.00001 0.00000 0.00067 0.00067 1.73615 A31 1.93000 0.00000 0.00000 0.00003 0.00003 1.93003 A32 1.91795 0.00000 0.00000 0.00003 0.00003 1.91798 A33 1.91781 0.00001 0.00000 0.00016 0.00016 1.91797 A34 1.91228 -0.00001 0.00000 -0.00012 -0.00012 1.91216 A35 1.91229 -0.00001 0.00000 -0.00010 -0.00010 1.91218 A36 1.87263 0.00000 0.00000 0.00000 0.00000 1.87263 A37 1.86807 0.00001 0.00000 0.00022 0.00022 1.86829 A38 1.54509 0.00001 0.00000 0.00084 0.00084 1.54593 A39 1.78621 -0.00004 0.00000 -0.00119 -0.00119 1.78502 A40 2.22119 -0.00001 0.00000 -0.00028 -0.00028 2.22091 A41 1.90142 0.00002 0.00000 0.00017 0.00017 1.90159 A42 2.03252 0.00000 0.00000 0.00009 0.00009 2.03261 A43 1.86869 0.00000 0.00000 -0.00023 -0.00023 1.86846 A44 1.54637 0.00001 0.00000 -0.00037 -0.00037 1.54600 A45 1.78420 -0.00001 0.00000 0.00068 0.00068 1.78488 A46 2.22092 -0.00001 0.00000 -0.00007 -0.00007 2.22086 A47 1.90167 0.00000 0.00000 -0.00010 -0.00010 1.90157 A48 2.03243 0.00000 0.00000 0.00019 0.00019 2.03262 A49 1.84738 -0.00002 0.00000 -0.00016 -0.00016 1.84722 A50 1.84747 -0.00002 0.00000 -0.00026 -0.00026 1.84722 D1 0.00116 0.00000 0.00000 -0.00118 -0.00118 -0.00002 D2 2.89407 -0.00001 0.00000 -0.00104 -0.00104 2.89303 D3 -2.89220 0.00000 0.00000 -0.00080 -0.00080 -2.89300 D4 0.00071 0.00000 0.00000 -0.00066 -0.00066 0.00005 D5 0.58140 0.00001 0.00000 -0.00037 -0.00037 0.58103 D6 -2.98753 0.00000 0.00000 0.00032 0.00032 -2.98721 D7 -1.15317 0.00001 0.00000 0.00079 0.00079 -1.15238 D8 -2.80939 0.00000 0.00000 -0.00073 -0.00073 -2.81012 D9 -0.09513 0.00000 0.00000 -0.00004 -0.00004 -0.09517 D10 1.73923 0.00000 0.00000 0.00043 0.00043 1.73966 D11 -0.58035 0.00000 0.00000 -0.00060 -0.00060 -0.58096 D12 2.98700 0.00000 0.00000 0.00024 0.00024 2.98724 D13 1.15158 0.00000 0.00000 0.00069 0.00069 1.15227 D14 2.81084 0.00000 0.00000 -0.00072 -0.00072 2.81013 D15 0.09501 0.00000 0.00000 0.00013 0.00013 0.09514 D16 -1.74041 0.00000 0.00000 0.00057 0.00057 -1.73984 D17 0.54640 0.00000 0.00000 0.00404 0.00404 0.55044 D18 2.72128 0.00001 0.00000 0.00413 0.00412 2.72541 D19 -1.56212 -0.00001 0.00000 0.00398 0.00398 -1.55814 D20 -3.00858 0.00001 0.00000 0.00321 0.00321 -3.00537 D21 -0.83370 0.00002 0.00000 0.00330 0.00330 -0.83040 D22 1.16607 -0.00001 0.00000 0.00316 0.00316 1.16924 D23 -1.21617 0.00000 0.00000 0.00276 0.00276 -1.21340 D24 0.95871 0.00000 0.00000 0.00285 0.00285 0.96156 D25 2.95849 -0.00002 0.00000 0.00271 0.00271 2.96120 D26 -0.99903 0.00000 0.00000 0.00250 0.00250 -0.99653 D27 3.03744 0.00000 0.00000 0.00244 0.00244 3.03989 D28 0.99926 0.00001 0.00000 0.00225 0.00225 1.00151 D29 1.12468 0.00002 0.00000 0.00235 0.00235 1.12703 D30 -1.12203 0.00002 0.00000 0.00230 0.00230 -1.11974 D31 3.12297 0.00003 0.00000 0.00211 0.00211 3.12507 D32 -3.11316 0.00000 0.00000 0.00246 0.00246 -3.11070 D33 0.92332 0.00000 0.00000 0.00240 0.00240 0.92572 D34 -1.11487 0.00001 0.00000 0.00221 0.00221 -1.11266 D35 0.00530 0.00000 0.00000 -0.00523 -0.00523 0.00008 D36 2.17310 -0.00001 0.00000 -0.00572 -0.00572 2.16738 D37 -2.09143 0.00000 0.00000 -0.00582 -0.00582 -2.09726 D38 -2.16189 0.00001 0.00000 -0.00536 -0.00536 -2.16725 D39 0.00591 -0.00001 0.00000 -0.00585 -0.00585 0.00006 D40 2.02456 0.00000 0.00000 -0.00595 -0.00595 2.01860 D41 2.10287 0.00000 0.00000 -0.00548 -0.00548 2.09739 D42 -2.01252 -0.00001 0.00000 -0.00597 -0.00597 -2.01849 D43 0.00613 0.00000 0.00000 -0.00607 -0.00607 0.00006 D44 -0.55441 0.00000 0.00000 0.00384 0.00384 -0.55057 D45 3.00214 0.00000 0.00000 0.00313 0.00313 3.00528 D46 1.21060 0.00000 0.00000 0.00287 0.00287 1.21347 D47 -2.72957 0.00000 0.00000 0.00405 0.00405 -2.72552 D48 0.82698 0.00000 0.00000 0.00335 0.00335 0.83033 D49 -0.96456 -0.00001 0.00000 0.00309 0.00309 -0.96148 D50 1.55361 0.00002 0.00000 0.00441 0.00441 1.55801 D51 -1.17302 0.00002 0.00000 0.00370 0.00370 -1.16932 D52 -2.96457 0.00001 0.00000 0.00344 0.00344 -2.96113 D53 0.99393 0.00000 0.00000 0.00253 0.00253 0.99646 D54 -3.04222 0.00000 0.00000 0.00227 0.00227 -3.03995 D55 -1.00399 0.00000 0.00000 0.00243 0.00243 -1.00156 D56 -1.12919 -0.00001 0.00000 0.00207 0.00207 -1.12712 D57 1.11784 -0.00002 0.00000 0.00181 0.00181 1.11965 D58 -3.12712 -0.00001 0.00000 0.00197 0.00197 -3.12514 D59 3.10815 0.00000 0.00000 0.00246 0.00246 3.11061 D60 -0.92800 0.00000 0.00000 0.00220 0.00220 -0.92580 D61 1.11023 0.00000 0.00000 0.00236 0.00236 1.11259 D62 1.78460 0.00001 0.00000 -0.00109 -0.00109 1.78352 D63 -2.37469 0.00001 0.00000 -0.00110 -0.00110 -2.37580 D64 -0.29994 -0.00001 0.00000 -0.00129 -0.00129 -0.30123 D65 -1.78403 0.00000 0.00000 0.00048 0.00048 -1.78355 D66 2.37535 0.00000 0.00000 0.00040 0.00040 2.37575 D67 0.30059 0.00001 0.00000 0.00060 0.00060 0.30120 D68 0.00297 -0.00001 0.00000 -0.00292 -0.00292 0.00005 D69 -1.77059 -0.00003 0.00000 -0.00220 -0.00220 -1.77279 D70 1.92038 -0.00002 0.00000 -0.00230 -0.00230 1.91808 D71 1.77441 0.00000 0.00000 -0.00174 -0.00174 1.77267 D72 0.00085 -0.00001 0.00000 -0.00101 -0.00101 -0.00016 D73 -2.59137 -0.00001 0.00000 -0.00111 -0.00111 -2.59248 D74 -1.91635 0.00002 0.00000 -0.00173 -0.00173 -1.91808 D75 2.59327 0.00001 0.00000 -0.00101 -0.00101 2.59227 D76 0.00106 0.00001 0.00000 -0.00111 -0.00111 -0.00005 D77 -2.16101 -0.00001 0.00000 0.00054 0.00054 -2.16048 D78 -0.18729 -0.00001 0.00000 0.00030 0.00030 -0.18699 D79 2.47180 0.00000 0.00000 0.00017 0.00017 2.47196 D80 2.15919 0.00000 0.00000 0.00148 0.00148 2.16067 D81 0.18561 0.00000 0.00000 0.00146 0.00146 0.18706 D82 -2.47321 0.00000 0.00000 0.00145 0.00145 -2.47177 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010291 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-3.595510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228321 0.388565 0.076817 2 6 0 -2.228491 -1.022870 0.076233 3 6 0 -2.551243 -1.683021 -1.095116 4 6 0 -3.558982 -1.094949 -2.060897 5 6 0 -3.558830 0.462722 -2.060230 6 6 0 -2.550897 1.049746 -1.094016 7 1 0 -1.761444 0.927797 0.897177 8 1 0 -1.761781 -1.562899 0.896167 9 1 0 -2.413972 -2.761962 -1.148090 10 1 0 -3.387814 -1.487486 -3.072295 11 1 0 -3.387641 0.856089 -3.071303 12 1 0 -2.413338 2.128692 -1.146123 13 1 0 -4.556055 0.823764 -1.773208 14 1 0 -4.556298 -1.456038 -1.774245 15 6 0 1.135538 -0.316570 -1.279259 16 6 0 -0.726699 -1.007819 -2.324292 17 6 0 -0.726750 0.375566 -2.323645 18 1 0 2.024475 -0.316208 -1.934832 19 1 0 -1.054847 -1.662004 -3.120401 20 1 0 -1.054829 1.030429 -3.119228 21 1 0 1.433763 -0.317059 -0.227142 22 8 0 0.337253 0.827599 -1.546743 23 8 0 0.337370 -1.460531 -1.547868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401911 1.382760 0.000000 4 C 2.922550 2.518477 1.514629 0.000000 5 C 2.518477 2.922544 2.559471 1.557671 0.000000 6 C 1.382774 2.401908 2.732768 2.559455 1.514628 7 H 1.087076 2.167299 3.377778 4.009096 3.491869 8 H 2.167304 1.087080 2.145434 3.491868 4.009091 9 H 3.385363 2.134903 1.088927 2.218828 3.541368 10 H 3.844594 3.387200 2.155765 1.098321 2.203823 11 H 3.387220 3.844619 3.324448 2.203820 1.098321 12 H 2.134913 3.385360 3.814548 3.541352 2.218829 13 H 3.005052 3.499721 3.280709 2.181371 1.098722 14 H 3.499781 3.005094 2.129080 1.098724 2.181369 15 C 3.694822 3.694984 3.936172 4.822380 4.822271 16 C 3.157545 2.831630 2.301247 2.845839 3.202060 17 C 2.831449 3.157572 3.012614 3.202029 2.845639 18 H 4.757070 4.757255 4.848763 5.638912 5.638773 19 H 3.975435 3.464737 2.518219 2.777551 3.450848 20 H 3.464647 3.975486 3.701229 3.450808 2.777371 21 H 3.741812 3.741966 4.301105 5.375432 5.375338 22 O 3.067714 3.555464 3.853647 4.375065 3.946679 23 O 3.555493 3.068044 2.932332 3.946949 4.375133 6 7 8 9 10 6 C 0.000000 7 H 2.145450 0.000000 8 H 3.377787 2.490696 0.000000 9 H 3.814549 4.268867 2.458067 0.000000 10 H 3.324390 4.922944 4.289332 2.505039 0.000000 11 H 2.155762 4.289346 4.922981 4.211540 2.343575 12 H 1.088927 2.458086 4.268878 4.890654 4.211471 13 H 2.129091 3.866734 4.541992 4.223354 2.897291 14 H 3.280747 4.542067 3.866762 2.585936 1.746791 15 C 3.935852 3.831165 3.831484 4.312327 5.004671 16 C 3.012450 3.898098 3.427954 2.703213 2.805552 17 C 2.300874 3.427717 3.898221 3.751363 3.333572 18 H 4.848385 4.888866 4.889226 5.128400 5.653193 19 H 3.701079 4.831902 4.079510 2.635743 2.339980 20 H 2.517951 4.079380 4.832031 4.484961 3.432917 21 H 4.300830 3.608754 3.609077 4.650888 5.719475 22 O 2.931846 3.222935 4.011014 4.540166 4.643604 23 O 3.853512 4.010907 3.223387 3.069760 4.025121 11 12 13 14 15 11 H 0.000000 12 H 2.505015 0.000000 13 H 1.746792 2.585983 0.000000 14 H 2.897248 4.223400 2.279803 0.000000 15 C 5.004567 4.311791 5.825682 5.825838 0.000000 16 C 3.333585 3.751071 4.280463 3.894776 2.244514 17 C 2.805394 2.702700 3.894540 4.280427 2.244528 18 H 5.653039 5.127746 6.680497 6.680687 1.104530 19 H 3.432947 4.484712 4.500270 3.756956 3.161927 20 H 2.339809 2.635312 3.756735 4.500198 3.161897 21 H 5.719394 4.650420 6.290446 6.290598 1.093567 22 O 4.024914 3.069054 4.898547 5.404961 1.420537 23 O 4.643629 4.539858 5.405034 4.898903 1.420517 16 17 18 19 20 16 C 0.000000 17 C 1.383385 0.000000 18 H 2.863383 2.863384 0.000000 19 H 1.081401 2.212274 3.563561 0.000000 20 H 2.212249 1.081404 3.563473 2.692432 0.000000 21 H 3.089140 3.089153 1.806972 4.046357 4.046353 22 O 2.259499 1.392844 2.075000 3.257678 2.109916 23 O 1.392848 2.259520 2.074980 2.109910 3.257648 21 22 23 21 H 0.000000 22 O 2.062503 0.000000 23 O 2.062504 2.288130 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 -0.813701 0.705613 1.466803 2 6 0 -0.813875 -0.705822 1.466740 3 6 0 -1.103053 -1.366409 0.286898 4 6 0 -2.082791 -0.778692 -0.707489 5 6 0 -2.082634 0.778979 -0.707398 6 6 0 -1.102697 1.366359 0.286989 7 1 0 -0.370434 1.245149 2.299960 8 1 0 -0.370779 -1.245547 2.299869 9 1 0 -0.964341 -2.445369 0.238267 10 1 0 -1.882814 -1.171607 -1.713440 11 1 0 -1.882634 1.171968 -1.713316 12 1 0 -0.963690 2.445285 0.238429 13 1 0 -3.087644 1.140133 -0.449107 14 1 0 -3.087891 -1.139670 -0.449301 15 6 0 2.587504 -0.000042 0.207609 16 6 0 0.755861 -0.691673 -0.889923 17 6 0 0.755812 0.691712 -0.889793 18 1 0 3.494801 0.000071 -0.422309 19 1 0 0.450573 -1.346153 -1.694835 20 1 0 0.450598 1.346280 -1.694664 21 1 0 2.855560 -0.000141 1.267815 22 8 0 1.797201 1.144030 -0.082989 23 8 0 1.797315 -1.144100 -0.083258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533992 0.9990246 0.9274081 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 649.1420386411 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000841 0.000007 -0.000232 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000002072 0.000000779 0.000001171 2 6 0.000002691 0.000001627 0.000002841 3 6 -0.000003266 -0.000005628 -0.000000412 4 6 0.000003655 0.000002813 -0.000003919 5 6 0.000000359 -0.000004840 -0.000003146 6 6 -0.000000003 0.000005441 0.000001568 7 1 -0.000000224 0.000000423 -0.000000190 8 1 0.000000562 0.000001006 -0.000001190 9 1 0.000001434 -0.000000140 -0.000001005 10 1 0.000001712 0.000001933 -0.000002002 11 1 0.000001408 -0.000002324 -0.000001907 12 1 -0.000002455 0.000000544 0.000002187 13 1 -0.000000767 -0.000001964 0.000000568 14 1 -0.000000498 0.000002179 -0.000000300 15 6 0.000005260 0.000010800 0.000015186 16 6 -0.000001279 -0.000012988 -0.000013655 17 6 -0.000008798 0.000007299 -0.000006817 18 1 -0.000004919 -0.000000255 0.000000173 19 1 0.000001112 0.000000525 0.000000319 20 1 0.000000675 -0.000000645 -0.000001210 21 1 0.000003866 -0.000000630 0.000004270 22 8 0.000014164 -0.000008952 0.000004135 23 8 -0.000012616 0.000002996 0.000003338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015186 RMS 0.000004913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013156 RMS 0.000002499 Search for a saddle point. Step number 14 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 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00065 0.00245 0.00338 0.00530 Eigenvalues --- 0.01345 0.01448 0.01498 0.01604 0.02310 Eigenvalues --- 0.02399 0.02532 0.02826 0.03212 0.03532 Eigenvalues --- 0.03624 0.04080 0.04362 0.04642 0.05171 Eigenvalues --- 0.05189 0.05472 0.07020 0.07200 0.07499 Eigenvalues --- 0.07504 0.07953 0.08525 0.09152 0.09447 Eigenvalues --- 0.09561 0.10223 0.10660 0.10967 0.11805 Eigenvalues --- 0.11868 0.12646 0.14569 0.18596 0.18971 Eigenvalues --- 0.23028 0.25513 0.25806 0.25893 0.28655 Eigenvalues --- 0.29204 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31964 0.32771 0.33980 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37479 0.38793 0.39127 Eigenvalues --- 0.41570 0.41595 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56434 -0.56069 -0.17527 0.17353 0.15480 D79 R21 D5 D11 D69 1 -0.15333 0.12296 0.11721 -0.11711 -0.11231 RFO step: Lambda0=2.396034759D-13 Lambda=-1.23193530D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009713 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34873 -0.00001 0.00000 -0.00030 -0.00030 4.34843 R9 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94356 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34802 0.00000 0.00000 0.00023 0.00023 4.34826 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R19 2.68443 0.00000 0.00000 -0.00005 -0.00005 2.68438 R20 2.68439 0.00001 0.00000 0.00002 0.00002 2.68441 R21 2.61422 0.00000 0.00000 0.00003 0.00003 2.61424 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63209 0.00001 0.00000 0.00004 0.00004 2.63214 A1 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10608 0.00000 0.00000 -0.00002 -0.00002 2.10605 A8 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02369 A11 1.64387 0.00000 0.00000 0.00007 0.00007 1.64395 A12 1.73634 0.00000 0.00000 -0.00006 -0.00006 1.73628 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A14 1.92273 0.00000 0.00000 0.00001 0.00001 1.92275 A15 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A16 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A17 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A18 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A19 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A20 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A22 1.92273 0.00000 0.00000 0.00000 0.00000 1.92273 A23 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A24 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A25 2.10606 0.00000 0.00000 0.00002 0.00002 2.10608 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69860 0.00000 0.00000 -0.00008 -0.00008 1.69852 A28 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A29 1.64397 0.00000 0.00000 -0.00006 -0.00006 1.64391 A30 1.73615 0.00000 0.00000 0.00008 0.00008 1.73623 A31 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 A32 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91795 A33 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A34 1.91216 0.00000 0.00000 0.00005 0.00005 1.91221 A35 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A36 1.87263 -0.00001 0.00000 -0.00003 -0.00003 1.87260 A37 1.86829 0.00000 0.00000 0.00007 0.00007 1.86836 A38 1.54593 0.00000 0.00000 0.00011 0.00011 1.54605 A39 1.78502 -0.00001 0.00000 -0.00016 -0.00016 1.78486 A40 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A42 2.03261 0.00000 0.00000 0.00002 0.00002 2.03263 A43 1.86846 0.00000 0.00000 -0.00006 -0.00006 1.86840 A44 1.54600 0.00000 0.00000 0.00000 0.00000 1.54600 A45 1.78488 0.00000 0.00000 -0.00001 -0.00001 1.78487 A46 2.22086 0.00000 0.00000 0.00004 0.00004 2.22090 A47 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A48 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A49 1.84722 0.00000 0.00000 0.00001 0.00001 1.84723 A50 1.84722 0.00001 0.00000 0.00001 0.00001 1.84722 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 2.89303 0.00000 0.00000 -0.00006 -0.00006 2.89297 D3 -2.89300 0.00000 0.00000 0.00000 0.00000 -2.89300 D4 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D5 0.58103 0.00000 0.00000 -0.00008 -0.00008 0.58095 D6 -2.98721 0.00000 0.00000 -0.00001 -0.00001 -2.98722 D7 -1.15238 0.00000 0.00000 0.00003 0.00003 -1.15235 D8 -2.81012 0.00000 0.00000 -0.00008 -0.00008 -2.81020 D9 -0.09517 0.00000 0.00000 -0.00001 -0.00001 -0.09519 D10 1.73966 0.00000 0.00000 0.00003 0.00003 1.73969 D11 -0.58096 0.00000 0.00000 -0.00003 -0.00003 -0.58098 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15227 0.00000 0.00000 0.00006 0.00006 1.15233 D14 2.81013 0.00000 0.00000 0.00003 0.00003 2.81016 D15 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D16 -1.73984 0.00000 0.00000 0.00013 0.00013 -1.73971 D17 0.55044 0.00000 0.00000 0.00013 0.00013 0.55057 D18 2.72541 0.00000 0.00000 0.00013 0.00013 2.72554 D19 -1.55814 0.00000 0.00000 0.00016 0.00016 -1.55798 D20 -3.00537 0.00000 0.00000 0.00010 0.00010 -3.00527 D21 -0.83040 0.00000 0.00000 0.00010 0.00010 -0.83030 D22 1.16924 0.00000 0.00000 0.00013 0.00013 1.16937 D23 -1.21340 0.00000 0.00000 0.00008 0.00008 -1.21333 D24 0.96156 0.00000 0.00000 0.00007 0.00007 0.96164 D25 2.96120 0.00000 0.00000 0.00011 0.00011 2.96131 D26 -0.99653 0.00000 0.00000 0.00003 0.00003 -0.99650 D27 3.03989 0.00000 0.00000 -0.00001 -0.00001 3.03987 D28 1.00151 0.00000 0.00000 -0.00005 -0.00005 1.00146 D29 1.12703 0.00000 0.00000 0.00002 0.00002 1.12705 D30 -1.11974 0.00000 0.00000 -0.00002 -0.00002 -1.11976 D31 3.12507 0.00000 0.00000 -0.00005 -0.00005 3.12502 D32 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11065 D33 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D34 -1.11266 0.00000 0.00000 -0.00003 -0.00003 -1.11269 D35 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D36 2.16738 0.00000 0.00000 -0.00019 -0.00019 2.16719 D37 -2.09726 0.00000 0.00000 -0.00020 -0.00020 -2.09745 D38 -2.16725 0.00000 0.00000 -0.00021 -0.00021 -2.16745 D39 0.00006 0.00000 0.00000 -0.00020 -0.00020 -0.00015 D40 2.01860 0.00000 0.00000 -0.00021 -0.00021 2.01840 D41 2.09739 0.00000 0.00000 -0.00021 -0.00021 2.09718 D42 -2.01849 0.00000 0.00000 -0.00021 -0.00021 -2.01870 D43 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00015 D44 -0.55057 0.00000 0.00000 0.00018 0.00018 -0.55039 D45 3.00528 0.00000 0.00000 0.00012 0.00012 3.00539 D46 1.21347 0.00000 0.00000 0.00006 0.00006 1.21353 D47 -2.72552 0.00000 0.00000 0.00019 0.00019 -2.72533 D48 0.83033 0.00000 0.00000 0.00012 0.00012 0.83045 D49 -0.96148 0.00000 0.00000 0.00006 0.00006 -0.96141 D50 1.55801 0.00000 0.00000 0.00017 0.00017 1.55818 D51 -1.16932 0.00000 0.00000 0.00011 0.00011 -1.16922 D52 -2.96113 0.00000 0.00000 0.00005 0.00005 -2.96108 D53 0.99646 0.00000 0.00000 0.00004 0.00004 0.99651 D54 -3.03995 0.00000 0.00000 0.00008 0.00008 -3.03987 D55 -1.00156 0.00000 0.00000 0.00009 0.00009 -1.00147 D56 -1.12712 0.00000 0.00000 0.00005 0.00005 -1.12707 D57 1.11965 0.00000 0.00000 0.00008 0.00008 1.11973 D58 -3.12514 0.00001 0.00000 0.00009 0.00009 -3.12505 D59 3.11061 0.00000 0.00000 0.00004 0.00004 3.11066 D60 -0.92580 0.00000 0.00000 0.00007 0.00007 -0.92572 D61 1.11259 0.00000 0.00000 0.00009 0.00009 1.11268 D62 1.78352 0.00000 0.00000 -0.00022 -0.00022 1.78330 D63 -2.37580 0.00000 0.00000 -0.00018 -0.00018 -2.37598 D64 -0.30123 0.00000 0.00000 -0.00015 -0.00015 -0.30138 D65 -1.78355 0.00000 0.00000 0.00026 0.00026 -1.78329 D66 2.37575 0.00000 0.00000 0.00025 0.00025 2.37600 D67 0.30120 0.00000 0.00000 0.00019 0.00019 0.30139 D68 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D69 -1.77279 0.00000 0.00000 -0.00001 -0.00001 -1.77280 D70 1.91808 0.00000 0.00000 -0.00009 -0.00009 1.91799 D71 1.77267 0.00000 0.00000 0.00016 0.00016 1.77283 D72 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00003 D73 -2.59248 0.00000 0.00000 0.00011 0.00011 -2.59237 D74 -1.91808 0.00001 0.00000 0.00011 0.00011 -1.91797 D75 2.59227 0.00000 0.00000 0.00015 0.00015 2.59242 D76 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D77 -2.16048 0.00000 0.00000 -0.00015 -0.00015 -2.16063 D78 -0.18699 0.00000 0.00000 -0.00016 -0.00016 -0.18715 D79 2.47196 0.00000 0.00000 -0.00021 -0.00021 2.47176 D80 2.16067 -0.00001 0.00000 -0.00003 -0.00003 2.16064 D81 0.18706 0.00000 0.00000 0.00005 0.00005 0.18712 D82 -2.47177 0.00000 0.00000 -0.00003 -0.00003 -2.47180 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-6.159556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3009 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7623 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7625 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3155 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1869 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4847 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1646 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0575 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9637 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1851 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3225 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8244 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9635 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1854 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1644 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0586 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3228 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6684 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3226 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9481 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1924 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.474 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5825 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8919 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8917 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5587 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5601 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.294 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0453 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5754 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2741 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2486 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.953 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.46 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.055 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5793 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2659 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2457 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9518 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4606 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8377 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7581 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7567 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2908 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1544 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0262 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0078 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.453 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6751 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2863 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1564 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.02 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0083 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.451 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6854 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5379 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1543 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2748 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1949 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5785 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9924 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5229 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0936 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6644 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.097 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1727 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.3823 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.574 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.1563 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0534 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2299 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0398 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7505 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0044 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1817 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1639 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1742 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0032 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6575 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1718 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6508 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0035 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5456 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1896 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5267 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1609 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5743 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.0886 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2675 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9973 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6602 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.0931 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -174.1762 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -57.385 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -64.5794 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 64.1514 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0575 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.225 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -53.0442 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 63.7469 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.188 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1232 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2592 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1899 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1206 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2574 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0026 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -101.5734 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 109.8979 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 101.5666 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0094 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5382 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -109.898 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.526 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0027 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -123.7862 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7138 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6331 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 123.797 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.718 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.6219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228321 0.388565 0.076817 2 6 0 -2.228491 -1.022870 0.076233 3 6 0 -2.551243 -1.683021 -1.095116 4 6 0 -3.558982 -1.094949 -2.060897 5 6 0 -3.558830 0.462722 -2.060230 6 6 0 -2.550897 1.049746 -1.094016 7 1 0 -1.761444 0.927797 0.897177 8 1 0 -1.761781 -1.562899 0.896167 9 1 0 -2.413972 -2.761962 -1.148090 10 1 0 -3.387814 -1.487486 -3.072295 11 1 0 -3.387641 0.856089 -3.071303 12 1 0 -2.413338 2.128692 -1.146123 13 1 0 -4.556055 0.823764 -1.773208 14 1 0 -4.556298 -1.456038 -1.774245 15 6 0 1.135538 -0.316570 -1.279259 16 6 0 -0.726699 -1.007819 -2.324292 17 6 0 -0.726750 0.375566 -2.323645 18 1 0 2.024475 -0.316208 -1.934832 19 1 0 -1.054847 -1.662004 -3.120401 20 1 0 -1.054829 1.030429 -3.119228 21 1 0 1.433763 -0.317059 -0.227142 22 8 0 0.337253 0.827599 -1.546743 23 8 0 0.337370 -1.460531 -1.547868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401911 1.382760 0.000000 4 C 2.922550 2.518477 1.514629 0.000000 5 C 2.518477 2.922544 2.559471 1.557671 0.000000 6 C 1.382774 2.401908 2.732768 2.559455 1.514628 7 H 1.087076 2.167299 3.377778 4.009096 3.491869 8 H 2.167304 1.087080 2.145434 3.491868 4.009091 9 H 3.385363 2.134903 1.088927 2.218828 3.541368 10 H 3.844594 3.387200 2.155765 1.098321 2.203823 11 H 3.387220 3.844619 3.324448 2.203820 1.098321 12 H 2.134913 3.385360 3.814548 3.541352 2.218829 13 H 3.005052 3.499721 3.280709 2.181371 1.098722 14 H 3.499781 3.005094 2.129080 1.098724 2.181369 15 C 3.694822 3.694984 3.936172 4.822380 4.822271 16 C 3.157545 2.831630 2.301247 2.845839 3.202060 17 C 2.831449 3.157572 3.012614 3.202029 2.845639 18 H 4.757070 4.757255 4.848763 5.638912 5.638773 19 H 3.975435 3.464737 2.518219 2.777551 3.450848 20 H 3.464647 3.975486 3.701229 3.450808 2.777371 21 H 3.741812 3.741966 4.301105 5.375432 5.375338 22 O 3.067714 3.555464 3.853647 4.375065 3.946679 23 O 3.555493 3.068044 2.932332 3.946949 4.375133 6 7 8 9 10 6 C 0.000000 7 H 2.145450 0.000000 8 H 3.377787 2.490696 0.000000 9 H 3.814549 4.268867 2.458067 0.000000 10 H 3.324390 4.922944 4.289332 2.505039 0.000000 11 H 2.155762 4.289346 4.922981 4.211540 2.343575 12 H 1.088927 2.458086 4.268878 4.890654 4.211471 13 H 2.129091 3.866734 4.541992 4.223354 2.897291 14 H 3.280747 4.542067 3.866762 2.585936 1.746791 15 C 3.935852 3.831165 3.831484 4.312327 5.004671 16 C 3.012450 3.898098 3.427954 2.703213 2.805552 17 C 2.300874 3.427717 3.898221 3.751363 3.333572 18 H 4.848385 4.888866 4.889226 5.128400 5.653193 19 H 3.701079 4.831902 4.079510 2.635743 2.339980 20 H 2.517951 4.079380 4.832031 4.484961 3.432917 21 H 4.300830 3.608754 3.609077 4.650888 5.719475 22 O 2.931846 3.222935 4.011014 4.540166 4.643604 23 O 3.853512 4.010907 3.223387 3.069760 4.025121 11 12 13 14 15 11 H 0.000000 12 H 2.505015 0.000000 13 H 1.746792 2.585983 0.000000 14 H 2.897248 4.223400 2.279803 0.000000 15 C 5.004567 4.311791 5.825682 5.825838 0.000000 16 C 3.333585 3.751071 4.280463 3.894776 2.244514 17 C 2.805394 2.702700 3.894540 4.280427 2.244528 18 H 5.653039 5.127746 6.680497 6.680687 1.104530 19 H 3.432947 4.484712 4.500270 3.756956 3.161927 20 H 2.339809 2.635312 3.756735 4.500198 3.161897 21 H 5.719394 4.650420 6.290446 6.290598 1.093567 22 O 4.024914 3.069054 4.898547 5.404961 1.420537 23 O 4.643629 4.539858 5.405034 4.898903 1.420517 16 17 18 19 20 16 C 0.000000 17 C 1.383385 0.000000 18 H 2.863383 2.863384 0.000000 19 H 1.081401 2.212274 3.563561 0.000000 20 H 2.212249 1.081404 3.563473 2.692432 0.000000 21 H 3.089140 3.089153 1.806972 4.046357 4.046353 22 O 2.259499 1.392844 2.075000 3.257678 2.109916 23 O 1.392848 2.259520 2.074980 2.109910 3.257648 21 22 23 21 H 0.000000 22 O 2.062503 0.000000 23 O 2.062504 2.288130 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 -0.813701 0.705613 1.466803 2 6 0 -0.813875 -0.705822 1.466740 3 6 0 -1.103053 -1.366409 0.286898 4 6 0 -2.082791 -0.778692 -0.707489 5 6 0 -2.082634 0.778979 -0.707398 6 6 0 -1.102697 1.366359 0.286989 7 1 0 -0.370434 1.245149 2.299960 8 1 0 -0.370779 -1.245547 2.299869 9 1 0 -0.964341 -2.445369 0.238267 10 1 0 -1.882814 -1.171607 -1.713440 11 1 0 -1.882634 1.171968 -1.713316 12 1 0 -0.963690 2.445285 0.238429 13 1 0 -3.087644 1.140133 -0.449107 14 1 0 -3.087891 -1.139670 -0.449301 15 6 0 2.587504 -0.000042 0.207609 16 6 0 0.755861 -0.691673 -0.889923 17 6 0 0.755812 0.691712 -0.889793 18 1 0 3.494801 0.000071 -0.422309 19 1 0 0.450573 -1.346153 -1.694835 20 1 0 0.450598 1.346280 -1.694664 21 1 0 2.855560 -0.000141 1.267815 22 8 0 1.797201 1.144030 -0.082989 23 8 0 1.797315 -1.144100 -0.083258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533992 0.9990246 0.9274081 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01135 Alpha virt. eigenvalues -- 1.05341 1.07609 1.12044 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31434 1.32930 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53313 1.56383 1.58418 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67988 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26190 2.27819 2.27960 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48234 2.51088 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80343 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863769 0.513834 -0.040455 -0.030120 -0.024795 0.567553 2 C 0.513834 4.863718 0.567577 -0.024797 -0.030117 -0.040451 3 C -0.040455 0.567577 4.996724 0.371241 -0.035092 -0.023078 4 C -0.030120 -0.024797 0.371241 5.075084 0.329144 -0.035090 5 C -0.024795 -0.030117 -0.035092 0.329144 5.075099 0.371232 6 C 0.567553 -0.040451 -0.023078 -0.035090 0.371232 4.996779 7 H 0.366956 -0.050071 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366953 -0.049079 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053193 0.005215 0.000197 10 H 0.000899 0.003489 -0.037708 0.356908 -0.028742 0.001629 11 H 0.003490 0.000899 0.001629 -0.028743 0.356908 -0.037712 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361727 13 H -0.005807 0.001827 0.002205 -0.035152 0.368640 -0.034286 14 H 0.001827 -0.005806 -0.034291 0.368644 -0.035152 0.002205 15 C 0.002093 0.002092 0.001060 0.000003 0.000003 0.001062 16 C -0.027142 -0.014261 0.108658 -0.016319 -0.008677 -0.005102 17 C -0.014288 -0.027131 -0.005091 -0.008677 -0.016341 0.108689 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001156 -0.000242 -0.025378 -0.002065 0.000178 0.001567 20 H -0.000241 0.001155 0.001566 0.000177 -0.002067 -0.025397 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001627 0.002493 -0.000063 0.000172 0.000367 -0.020449 23 O 0.002494 0.001626 -0.020426 0.000366 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366956 -0.050071 0.007059 0.000899 0.003490 -0.038390 2 C -0.050071 0.366953 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049079 0.361728 -0.037708 0.001629 0.000197 4 C -0.000116 0.005622 -0.053193 0.356908 -0.028743 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028742 0.356908 -0.053192 6 C -0.049077 0.005863 0.000197 0.001629 -0.037712 0.361727 7 H 0.612036 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612042 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610161 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625246 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625250 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610157 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043451 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043452 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000047 -0.008920 -0.005288 0.000463 0.000945 17 C 0.000047 0.000247 0.000944 0.000464 -0.005289 -0.008930 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000008 0.007912 -0.000511 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007916 0.000006 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000695 23 O -0.000013 0.000453 0.000693 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005807 0.001827 0.002093 -0.027142 -0.014288 0.000173 2 C 0.001827 -0.005806 0.002092 -0.014261 -0.027131 0.000173 3 C 0.002205 -0.034291 0.001060 0.108658 -0.005091 -0.000104 4 C -0.035152 0.368644 0.000003 -0.016319 -0.008677 0.000003 5 C 0.368640 -0.035152 0.000003 -0.008677 -0.016341 0.000003 6 C -0.034286 0.002205 0.001062 -0.005102 0.108689 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000047 0.000247 0.000002 9 H -0.000109 -0.000542 -0.000074 -0.008920 0.000944 0.000000 10 H 0.004711 -0.043452 -0.000011 -0.005288 0.000464 0.000001 11 H -0.043451 0.004711 -0.000011 0.000463 -0.005289 0.000001 12 H -0.000542 -0.000109 -0.000074 0.000945 -0.008930 0.000000 13 H 0.601468 -0.010678 0.000000 0.000388 0.002107 0.000000 14 H -0.010678 0.601470 0.000000 0.002105 0.000388 0.000000 15 C 0.000000 0.000000 4.653402 -0.062517 -0.062516 0.344925 16 C 0.000388 0.002105 -0.062517 4.925751 0.511402 0.005055 17 C 0.002107 0.000388 -0.062516 0.511402 4.925830 0.005052 18 H 0.000000 0.000000 0.344925 0.005055 0.005052 0.685937 19 H 0.000014 -0.000275 0.005513 0.363413 -0.045550 0.000721 20 H -0.000275 0.000014 0.005512 -0.045550 0.363412 0.000721 21 H 0.000000 0.000000 0.370049 0.005085 0.005086 -0.067652 22 O -0.000024 -0.000001 0.265670 -0.040896 0.232644 -0.050462 23 O -0.000001 -0.000024 0.265671 0.232674 -0.040895 -0.050467 19 20 21 22 23 1 C 0.001156 -0.000241 -0.000027 0.001627 0.002494 2 C -0.000242 0.001155 -0.000027 0.002493 0.001626 3 C -0.025378 0.001566 0.000223 -0.000063 -0.020426 4 C -0.002065 0.000177 -0.000003 0.000172 0.000366 5 C 0.000178 -0.002067 -0.000003 0.000367 0.000172 6 C 0.001567 -0.025397 0.000223 -0.020449 -0.000063 7 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 8 H -0.000105 0.000012 0.000088 -0.000013 0.000453 9 H 0.000008 -0.000045 0.000003 -0.000014 0.000693 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000511 0.007916 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000006 0.000003 0.000695 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005513 0.005512 0.370049 0.265670 0.265671 16 C 0.363413 -0.045550 0.005085 -0.040896 0.232674 17 C -0.045550 0.363412 0.005086 0.232644 -0.040895 18 H 0.000721 0.000721 -0.067652 -0.050462 -0.050467 19 H 0.566942 -0.000242 -0.000316 0.002095 -0.034869 20 H -0.000242 0.566956 -0.000316 -0.034866 0.002095 21 H -0.000316 -0.000316 0.603096 -0.034088 -0.034086 22 O 0.002095 -0.034866 -0.034088 8.198875 -0.046008 23 O -0.034869 0.002095 -0.034086 -0.046008 8.198817 Mulliken charges: 1 1 C -0.101596 2 C -0.101602 3 C -0.147907 4 C -0.278305 5 C -0.278289 6 C -0.147917 7 H 0.123296 8 H 0.123295 9 H 0.124718 10 H 0.127348 11 H 0.127343 12 H 0.124728 13 H 0.149029 14 H 0.149030 15 C 0.207929 16 C 0.078439 17 C 0.078398 18 H 0.126024 19 H 0.160070 20 H 0.160072 21 H 0.152576 22 O -0.478346 23 O -0.478333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021694 3 C -0.023189 4 C -0.001927 5 C -0.001917 6 C -0.023189 15 C 0.486528 16 C 0.238509 17 C 0.238470 22 O -0.478346 23 O -0.478333 Electronic spatial extent (au): = 1485.1947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1439 XY= 0.0005 XZ= 2.8244 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0005 XZ= 2.8244 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7711 YYY= -0.0001 ZZZ= -0.9022 XYY= -4.0797 XXY= -0.0002 XXZ= 0.4489 XZZ= 11.0197 YZZ= -0.0016 YYZ= -2.8064 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9202 YYYY= -453.5211 ZZZZ= -374.8267 XXXY= -0.0015 XXXZ= 18.8601 YYYX= 0.0040 YYYZ= -0.0012 ZZZX= 10.3918 ZZZY= 0.0006 XXYY= -281.2269 XXZZ= -255.2347 YYZZ= -134.5021 XXYZ= -0.0017 YYXZ= 1.1867 ZZXY= 0.0006 N-N= 6.491420386411D+02 E-N=-2.463391742049D+03 KE= 4.958693479317D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|YHW14|02-Fe b-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2283214546, 0.3885653222,0.0768172292|C,-2.2284910369,-1.0228698177,0.076232974|C, -2.5512433408,-1.6830214363,-1.0951155097|C,-3.5589822644,-1.094948629 2,-2.0608974397|C,-3.558830329,0.4627220312,-2.0602302746|C,-2.5508968 091,1.0497460378,-1.0940157342|H,-1.761444097,0.9277973716,0.897176675 6|H,-1.7617809273,-1.5628987387,0.8961674545|H,-2.413972136,-2.7619615 353,-1.1480896519|H,-3.3878139768,-1.4874862605,-3.0722950603|H,-3.387 6413929,0.85608853,-3.0713025185|H,-2.4133377822,2.1286920625,-1.14612 32315|H,-4.5560549576,0.8237642663,-1.7732082781|H,-4.556298024,-1.456 0383243,-1.7742448609|C,1.1355375903,-0.3165695393,-1.2792591373|C,-0. 7266987088,-1.0078190009,-2.3242923904|C,-0.7267498113,0.3755656545,-2 .3236449437|H,2.0244752471,-0.3162082291,-1.9348322973|H,-1.0548472388 ,-1.6620035213,-3.1204011672|H,-1.0548291405,1.0304286748,-3.119227815 8|H,1.4337626933,-0.3170592313,-0.2271418521|O,0.3372533372,0.82759866 29,-1.5467425028|O,0.3373698399,-1.46053065,-1.5478676674||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.944e-009|RMSF=4.913e-00 6|Dipole=-0.0624173,0.0001751,-0.4248187|Quadrupole=0.4506809,-1.71110 63,1.2604255,-0.0004464,2.1264819,-0.0016537|PG=C01 [X(C9H12O2)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 30 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 18:59:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2283214546,0.3885653222,0.0768172292 C,0,-2.2284910369,-1.0228698177,0.076232974 C,0,-2.5512433408,-1.6830214363,-1.0951155097 C,0,-3.5589822644,-1.0949486292,-2.0608974397 C,0,-3.558830329,0.4627220312,-2.0602302746 C,0,-2.5508968091,1.0497460378,-1.0940157342 H,0,-1.761444097,0.9277973716,0.8971766756 H,0,-1.7617809273,-1.5628987387,0.8961674545 H,0,-2.413972136,-2.7619615353,-1.1480896519 H,0,-3.3878139768,-1.4874862605,-3.0722950603 H,0,-3.3876413929,0.85608853,-3.0713025185 H,0,-2.4133377822,2.1286920625,-1.1461232315 H,0,-4.5560549576,0.8237642663,-1.7732082781 H,0,-4.556298024,-1.4560383243,-1.7742448609 C,0,1.1355375903,-0.3165695393,-1.2792591373 C,0,-0.7266987088,-1.0078190009,-2.3242923904 C,0,-0.7267498113,0.3755656545,-2.3236449437 H,0,2.0244752471,-0.3162082291,-1.9348322973 H,0,-1.0548472388,-1.6620035213,-3.1204011672 H,0,-1.0548291405,1.0304286748,-3.1192278158 H,0,1.4337626933,-0.3170592313,-0.2271418521 O,0,0.3372533372,0.8275986629,-1.5467425028 O,0,0.3373698399,-1.46053065,-1.5478676674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3009 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5403 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7623 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1315 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5414 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7625 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.131 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6693 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0009 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3155 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9479 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1869 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4847 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1646 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0575 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9637 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1851 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3225 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8244 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9635 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1854 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1644 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0586 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3228 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6684 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0007 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3226 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9481 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.1924 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.474 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5825 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8919 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8917 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5587 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5601 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.294 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0453 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5754 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2741 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2486 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.953 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.46 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.055 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5793 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2659 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2457 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9518 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4606 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8377 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8377 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7581 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7567 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2908 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1544 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.0262 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0078 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.453 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.6751 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2863 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1564 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.02 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0083 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.451 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -99.6854 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5379 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1543 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2748 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.1949 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5785 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9924 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.5229 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 55.0936 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.6644 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.097 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 174.1727 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 57.3823 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.574 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -64.1563 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 179.0534 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2299 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 53.0398 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -63.7505 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0044 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1817 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1639 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1742 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0032 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6575 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1718 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6508 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0035 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5456 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1896 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 69.5267 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1609 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5743 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -55.0886 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2675 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -66.9973 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -169.6602 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.0931 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -174.1762 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -57.385 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -64.5794 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 64.1514 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -179.0575 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 178.225 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -53.0442 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 63.7469 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.188 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.1232 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.2592 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.1899 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.1206 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.2574 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0026 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -101.5734 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 109.8979 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 101.5666 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0094 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5382 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -109.898 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.526 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0027 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -123.7862 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.7138 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.6331 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 123.797 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.718 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.6219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228321 0.388565 0.076817 2 6 0 -2.228491 -1.022870 0.076233 3 6 0 -2.551243 -1.683021 -1.095116 4 6 0 -3.558982 -1.094949 -2.060897 5 6 0 -3.558830 0.462722 -2.060230 6 6 0 -2.550897 1.049746 -1.094016 7 1 0 -1.761444 0.927797 0.897177 8 1 0 -1.761781 -1.562899 0.896167 9 1 0 -2.413972 -2.761962 -1.148090 10 1 0 -3.387814 -1.487486 -3.072295 11 1 0 -3.387641 0.856089 -3.071303 12 1 0 -2.413338 2.128692 -1.146123 13 1 0 -4.556055 0.823764 -1.773208 14 1 0 -4.556298 -1.456038 -1.774245 15 6 0 1.135538 -0.316570 -1.279259 16 6 0 -0.726699 -1.007819 -2.324292 17 6 0 -0.726750 0.375566 -2.323645 18 1 0 2.024475 -0.316208 -1.934832 19 1 0 -1.054847 -1.662004 -3.120401 20 1 0 -1.054829 1.030429 -3.119228 21 1 0 1.433763 -0.317059 -0.227142 22 8 0 0.337253 0.827599 -1.546743 23 8 0 0.337370 -1.460531 -1.547868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401911 1.382760 0.000000 4 C 2.922550 2.518477 1.514629 0.000000 5 C 2.518477 2.922544 2.559471 1.557671 0.000000 6 C 1.382774 2.401908 2.732768 2.559455 1.514628 7 H 1.087076 2.167299 3.377778 4.009096 3.491869 8 H 2.167304 1.087080 2.145434 3.491868 4.009091 9 H 3.385363 2.134903 1.088927 2.218828 3.541368 10 H 3.844594 3.387200 2.155765 1.098321 2.203823 11 H 3.387220 3.844619 3.324448 2.203820 1.098321 12 H 2.134913 3.385360 3.814548 3.541352 2.218829 13 H 3.005052 3.499721 3.280709 2.181371 1.098722 14 H 3.499781 3.005094 2.129080 1.098724 2.181369 15 C 3.694822 3.694984 3.936172 4.822380 4.822271 16 C 3.157545 2.831630 2.301247 2.845839 3.202060 17 C 2.831449 3.157572 3.012614 3.202029 2.845639 18 H 4.757070 4.757255 4.848763 5.638912 5.638773 19 H 3.975435 3.464737 2.518219 2.777551 3.450848 20 H 3.464647 3.975486 3.701229 3.450808 2.777371 21 H 3.741812 3.741966 4.301105 5.375432 5.375338 22 O 3.067714 3.555464 3.853647 4.375065 3.946679 23 O 3.555493 3.068044 2.932332 3.946949 4.375133 6 7 8 9 10 6 C 0.000000 7 H 2.145450 0.000000 8 H 3.377787 2.490696 0.000000 9 H 3.814549 4.268867 2.458067 0.000000 10 H 3.324390 4.922944 4.289332 2.505039 0.000000 11 H 2.155762 4.289346 4.922981 4.211540 2.343575 12 H 1.088927 2.458086 4.268878 4.890654 4.211471 13 H 2.129091 3.866734 4.541992 4.223354 2.897291 14 H 3.280747 4.542067 3.866762 2.585936 1.746791 15 C 3.935852 3.831165 3.831484 4.312327 5.004671 16 C 3.012450 3.898098 3.427954 2.703213 2.805552 17 C 2.300874 3.427717 3.898221 3.751363 3.333572 18 H 4.848385 4.888866 4.889226 5.128400 5.653193 19 H 3.701079 4.831902 4.079510 2.635743 2.339980 20 H 2.517951 4.079380 4.832031 4.484961 3.432917 21 H 4.300830 3.608754 3.609077 4.650888 5.719475 22 O 2.931846 3.222935 4.011014 4.540166 4.643604 23 O 3.853512 4.010907 3.223387 3.069760 4.025121 11 12 13 14 15 11 H 0.000000 12 H 2.505015 0.000000 13 H 1.746792 2.585983 0.000000 14 H 2.897248 4.223400 2.279803 0.000000 15 C 5.004567 4.311791 5.825682 5.825838 0.000000 16 C 3.333585 3.751071 4.280463 3.894776 2.244514 17 C 2.805394 2.702700 3.894540 4.280427 2.244528 18 H 5.653039 5.127746 6.680497 6.680687 1.104530 19 H 3.432947 4.484712 4.500270 3.756956 3.161927 20 H 2.339809 2.635312 3.756735 4.500198 3.161897 21 H 5.719394 4.650420 6.290446 6.290598 1.093567 22 O 4.024914 3.069054 4.898547 5.404961 1.420537 23 O 4.643629 4.539858 5.405034 4.898903 1.420517 16 17 18 19 20 16 C 0.000000 17 C 1.383385 0.000000 18 H 2.863383 2.863384 0.000000 19 H 1.081401 2.212274 3.563561 0.000000 20 H 2.212249 1.081404 3.563473 2.692432 0.000000 21 H 3.089140 3.089153 1.806972 4.046357 4.046353 22 O 2.259499 1.392844 2.075000 3.257678 2.109916 23 O 1.392848 2.259520 2.074980 2.109910 3.257648 21 22 23 21 H 0.000000 22 O 2.062503 0.000000 23 O 2.062504 2.288130 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 -0.813701 0.705613 1.466803 2 6 0 -0.813875 -0.705822 1.466740 3 6 0 -1.103053 -1.366409 0.286898 4 6 0 -2.082791 -0.778692 -0.707489 5 6 0 -2.082634 0.778979 -0.707398 6 6 0 -1.102697 1.366359 0.286989 7 1 0 -0.370434 1.245149 2.299960 8 1 0 -0.370779 -1.245547 2.299869 9 1 0 -0.964341 -2.445369 0.238267 10 1 0 -1.882814 -1.171607 -1.713440 11 1 0 -1.882634 1.171968 -1.713316 12 1 0 -0.963690 2.445285 0.238429 13 1 0 -3.087644 1.140133 -0.449107 14 1 0 -3.087891 -1.139670 -0.449301 15 6 0 2.587504 -0.000042 0.207609 16 6 0 0.755861 -0.691673 -0.889923 17 6 0 0.755812 0.691712 -0.889793 18 1 0 3.494801 0.000071 -0.422309 19 1 0 0.450573 -1.346153 -1.694835 20 1 0 0.450598 1.346280 -1.694664 21 1 0 2.855560 -0.000141 1.267815 22 8 0 1.797201 1.144030 -0.082989 23 8 0 1.797315 -1.144100 -0.083258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533992 0.9990246 0.9274081 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 649.1420386411 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\endo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.41D-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= 1.28D+02 6.58D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.25D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24318 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01135 Alpha virt. eigenvalues -- 1.05341 1.07609 1.12044 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19961 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31434 1.32930 1.39993 1.41506 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53313 1.56383 1.58419 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67988 1.73242 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26190 2.27819 2.27960 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44860 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48234 2.51088 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80343 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60325 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863770 0.513834 -0.040455 -0.030120 -0.024795 0.567553 2 C 0.513834 4.863719 0.567577 -0.024797 -0.030117 -0.040451 3 C -0.040455 0.567577 4.996724 0.371241 -0.035092 -0.023078 4 C -0.030120 -0.024797 0.371241 5.075084 0.329144 -0.035090 5 C -0.024795 -0.030117 -0.035092 0.329144 5.075100 0.371232 6 C 0.567553 -0.040451 -0.023078 -0.035090 0.371232 4.996777 7 H 0.366956 -0.050071 0.005863 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366953 -0.049079 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053193 0.005215 0.000197 10 H 0.000899 0.003489 -0.037708 0.356908 -0.028742 0.001629 11 H 0.003490 0.000899 0.001629 -0.028743 0.356908 -0.037712 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361727 13 H -0.005807 0.001827 0.002205 -0.035152 0.368640 -0.034286 14 H 0.001827 -0.005806 -0.034291 0.368644 -0.035152 0.002205 15 C 0.002093 0.002092 0.001060 0.000003 0.000003 0.001062 16 C -0.027141 -0.014261 0.108658 -0.016319 -0.008677 -0.005102 17 C -0.014288 -0.027131 -0.005091 -0.008677 -0.016341 0.108689 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001156 -0.000242 -0.025378 -0.002065 0.000178 0.001567 20 H -0.000241 0.001155 0.001566 0.000177 -0.002067 -0.025397 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.001627 0.002493 -0.000063 0.000172 0.000367 -0.020449 23 O 0.002494 0.001626 -0.020426 0.000366 0.000172 -0.000063 7 8 9 10 11 12 1 C 0.366956 -0.050071 0.007059 0.000899 0.003490 -0.038390 2 C -0.050071 0.366953 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049079 0.361728 -0.037708 0.001629 0.000197 4 C -0.000116 0.005622 -0.053193 0.356908 -0.028743 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028742 0.356908 -0.053192 6 C -0.049077 0.005863 0.000197 0.001629 -0.037712 0.361727 7 H 0.612036 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612042 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610161 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625246 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625250 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610157 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043451 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043452 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000247 0.000047 -0.008920 -0.005288 0.000463 0.000945 17 C 0.000047 0.000247 0.000944 0.000464 -0.005289 -0.008930 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000008 0.007912 -0.000511 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000511 0.007916 0.000006 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000695 23 O -0.000013 0.000453 0.000693 0.000142 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005807 0.001827 0.002093 -0.027141 -0.014288 0.000173 2 C 0.001827 -0.005806 0.002092 -0.014261 -0.027131 0.000173 3 C 0.002205 -0.034291 0.001060 0.108658 -0.005091 -0.000104 4 C -0.035152 0.368644 0.000003 -0.016319 -0.008677 0.000003 5 C 0.368640 -0.035152 0.000003 -0.008677 -0.016341 0.000003 6 C -0.034286 0.002205 0.001062 -0.005102 0.108689 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000247 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000047 0.000247 0.000002 9 H -0.000109 -0.000542 -0.000074 -0.008920 0.000944 0.000000 10 H 0.004711 -0.043452 -0.000011 -0.005288 0.000464 0.000001 11 H -0.043451 0.004711 -0.000011 0.000463 -0.005289 0.000001 12 H -0.000542 -0.000109 -0.000074 0.000945 -0.008930 0.000000 13 H 0.601468 -0.010678 0.000000 0.000388 0.002107 0.000000 14 H -0.010678 0.601470 0.000000 0.002105 0.000388 0.000000 15 C 0.000000 0.000000 4.653402 -0.062517 -0.062516 0.344925 16 C 0.000388 0.002105 -0.062517 4.925751 0.511402 0.005055 17 C 0.002107 0.000388 -0.062516 0.511402 4.925829 0.005052 18 H 0.000000 0.000000 0.344925 0.005055 0.005052 0.685937 19 H 0.000014 -0.000275 0.005513 0.363413 -0.045550 0.000721 20 H -0.000275 0.000014 0.005512 -0.045550 0.363412 0.000721 21 H 0.000000 0.000000 0.370049 0.005085 0.005086 -0.067652 22 O -0.000024 -0.000001 0.265670 -0.040896 0.232644 -0.050462 23 O -0.000001 -0.000024 0.265671 0.232674 -0.040895 -0.050467 19 20 21 22 23 1 C 0.001156 -0.000241 -0.000027 0.001627 0.002494 2 C -0.000242 0.001155 -0.000027 0.002493 0.001626 3 C -0.025378 0.001566 0.000223 -0.000063 -0.020426 4 C -0.002065 0.000177 -0.000003 0.000172 0.000366 5 C 0.000178 -0.002067 -0.000003 0.000367 0.000172 6 C 0.001567 -0.025397 0.000223 -0.020449 -0.000063 7 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 8 H -0.000105 0.000012 0.000088 -0.000013 0.000453 9 H 0.000008 -0.000045 0.000003 -0.000014 0.000693 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000511 0.007916 -0.000001 0.000142 -0.000004 12 H -0.000045 0.000006 0.000003 0.000695 -0.000014 13 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005513 0.005512 0.370049 0.265670 0.265671 16 C 0.363413 -0.045550 0.005085 -0.040896 0.232674 17 C -0.045550 0.363412 0.005086 0.232644 -0.040895 18 H 0.000721 0.000721 -0.067652 -0.050462 -0.050467 19 H 0.566942 -0.000242 -0.000316 0.002095 -0.034869 20 H -0.000242 0.566957 -0.000316 -0.034866 0.002095 21 H -0.000316 -0.000316 0.603096 -0.034088 -0.034086 22 O 0.002095 -0.034866 -0.034088 8.198876 -0.046008 23 O -0.034869 0.002095 -0.034086 -0.046008 8.198817 Mulliken charges: 1 1 C -0.101597 2 C -0.101602 3 C -0.147907 4 C -0.278305 5 C -0.278290 6 C -0.147916 7 H 0.123296 8 H 0.123295 9 H 0.124718 10 H 0.127348 11 H 0.127343 12 H 0.124728 13 H 0.149029 14 H 0.149030 15 C 0.207929 16 C 0.078438 17 C 0.078399 18 H 0.126024 19 H 0.160070 20 H 0.160072 21 H 0.152576 22 O -0.478347 23 O -0.478333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021700 2 C 0.021693 3 C -0.023189 4 C -0.001927 5 C -0.001918 6 C -0.023188 15 C 0.486529 16 C 0.238509 17 C 0.238471 22 O -0.478347 23 O -0.478333 APT charges: 1 1 C -0.068117 2 C -0.068011 3 C 0.096364 4 C 0.094273 5 C 0.094287 6 C 0.096402 7 H 0.007986 8 H 0.007980 9 H -0.023357 10 H -0.045911 11 H -0.045916 12 H -0.023342 13 H -0.051915 14 H -0.051911 15 C 0.812940 16 C 0.311632 17 C 0.311521 18 H -0.128389 19 H 0.010280 20 H 0.010288 21 H -0.052762 22 O -0.647126 23 O -0.647196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060131 2 C -0.060030 3 C 0.073007 4 C -0.003550 5 C -0.003544 6 C 0.073060 15 C 0.631789 16 C 0.321912 17 C 0.321809 22 O -0.647126 23 O -0.647196 Electronic spatial extent (au): = 1485.1947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1439 XY= 0.0005 XZ= 2.8244 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0005 XZ= 2.8244 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7711 YYY= -0.0001 ZZZ= -0.9022 XYY= -4.0797 XXY= -0.0002 XXZ= 0.4489 XZZ= 11.0197 YZZ= -0.0016 YYZ= -2.8064 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9203 YYYY= -453.5211 ZZZZ= -374.8267 XXXY= -0.0016 XXXZ= 18.8601 YYYX= 0.0040 YYYZ= -0.0012 ZZZX= 10.3918 ZZZY= 0.0006 XXYY= -281.2269 XXZZ= -255.2347 YYZZ= -134.5021 XXYZ= -0.0017 YYXZ= 1.1867 ZZXY= 0.0006 N-N= 6.491420386411D+02 E-N=-2.463391741019D+03 KE= 4.958693481059D+02 Exact polarizability: 113.356 0.002 96.188 -1.770 0.000 95.221 Approx polarizability: 162.478 0.002 176.002 -16.892 0.005 166.123 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 --- -520.9010 -6.4226 -4.7922 -4.7461 -0.0003 -0.0002 Low frequencies --- 0.0000 65.8718 111.0157 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1856789 6.7630833 5.4629712 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 -- -520.9010 65.8612 111.0151 Red. masses -- 7.0572 3.4206 2.2867 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 8 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8504 162.6396 167.5532 Red. masses -- 4.4037 2.6028 4.6606 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 3 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5641 264.5646 391.1298 Red. masses -- 4.1719 4.1076 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 14 1 -0.02 0.21 0.29 0.18 0.01 -0.28 0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5179 549.2871 582.5703 Red. masses -- 3.2828 5.4811 3.8361 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0244 0.0083 1.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 6 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 13 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3783 700.9943 744.6183 Red. masses -- 5.4915 1.1696 6.5798 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4059 19.8466 1.5308 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 5 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 7 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 8 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 14 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 19 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 21 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 22 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2041 817.5816 818.3869 Red. masses -- 1.1467 1.6023 1.5541 Frc consts -- 0.4123 0.6310 0.6133 IR Inten -- 15.4353 0.9902 26.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 5 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 6 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 10 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 11 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 13 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 14 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.34 0.00 -0.02 -0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5876 849.3825 866.8529 Red. masses -- 1.9905 1.6203 3.8474 Frc consts -- 0.8228 0.6887 1.7034 IR Inten -- 0.6367 1.7938 11.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8672 961.4545 961.7283 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1787 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 5 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 7 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 8 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.12 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 20 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 0.04 -0.01 0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1239 1008.1388 1016.9041 Red. masses -- 3.5439 1.7772 5.8210 Frc consts -- 1.9732 1.0642 3.5466 IR Inten -- 62.0261 6.3572 2.3006 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 8 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 22 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9434 1051.8513 1072.3559 Red. masses -- 2.8541 2.0157 1.8903 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6101 5.3931 82.5932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 -0.01 0.03 0.01 2 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 3 6 -0.04 0.14 0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 4 6 0.03 -0.15 0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 5 6 0.03 0.15 0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 6 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 7 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 0.03 0.10 -0.05 8 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 9 1 0.19 0.16 0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 10 1 0.18 -0.30 0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 0.18 0.30 0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 12 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 13 1 0.04 0.18 0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 15 6 -0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 0.01 16 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 0.05 0.10 -0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 23 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2487 1111.3664 1163.9568 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4091 4.7934 9.4323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 7 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 10 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 12 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 13 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 14 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 15 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6630 1191.3308 1198.8875 Red. masses -- 1.1782 1.1627 1.9801 Frc consts -- 0.9792 0.9723 1.6769 IR Inten -- 64.9771 0.0073 236.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.12 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.12 9 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 10 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 12 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 13 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 19 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 21 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5603 1233.9115 1290.5865 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3197 4.8017 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 20 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0247 1324.0171 1370.2893 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5263 9.8591 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 8 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1388 1459.6571 1461.2930 Red. masses -- 1.5823 1.3464 2.8438 Frc consts -- 1.8407 1.6901 3.5778 IR Inten -- 2.7875 5.4407 58.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 10 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 13 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5691 1518.1643 1539.0113 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7112 0.8049 9.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 4 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 9 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9909 1573.4835 1613.1583 Red. masses -- 2.6951 1.2345 3.8026 Frc consts -- 3.9090 1.8008 5.8303 IR Inten -- 18.6598 1.1982 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 2 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 10 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 11 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 14 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 15 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 18 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 20 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 21 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7071 3016.5119 3032.3355 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6936 36.2253 76.5003 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 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 15 6 -0.07 0.00 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 55 56 57 A A A Frequencies -- 3033.4163 3058.2820 3111.4771 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7109 54.7746 40.9811 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 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 0.11 0.20 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 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 58 59 60 A A A Frequencies -- 3160.3507 3163.3287 3182.8003 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0024 2.4072 29.6916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 7 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 8 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 0.09 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 8 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 -- 3198.6322 3240.2383 3259.6212 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2851 0.3587 8.2286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 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 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 -- 923.897801806.503341946.00536 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00003 Z -0.02684 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99902 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.73 189.70 234.00 241.07 (Kelvin) 334.61 380.65 562.75 758.98 790.30 838.19 859.49 1008.57 1071.34 1123.98 1176.32 1177.47 1205.10 1222.07 1247.21 1332.11 1383.32 1383.71 1398.67 1450.49 1463.10 1474.66 1513.38 1542.88 1554.24 1599.01 1674.67 1708.78 1714.06 1724.93 1744.60 1775.32 1856.86 1877.64 1904.96 1971.54 2021.68 2100.12 2102.47 2134.52 2184.30 2214.29 2257.43 2263.89 2320.97 4268.42 4340.08 4362.85 4364.40 4400.18 4476.72 4547.03 4551.32 4579.33 4602.11 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.104 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133234D-72 -72.875386 -167.801778 Total V=0 0.126559D+17 16.102294 37.076903 Vib (Bot) 0.280146D-86 -86.552615 -199.294762 Vib (Bot) 1 0.313319D+01 0.495986 1.142050 Vib (Bot) 2 0.184450D+01 0.265879 0.612209 Vib (Bot) 3 0.154547D+01 0.189059 0.435325 Vib (Bot) 4 0.124201D+01 0.094126 0.216732 Vib (Bot) 5 0.120371D+01 0.080523 0.185410 Vib (Bot) 6 0.845945D+00 -0.072658 -0.167301 Vib (Bot) 7 0.732496D+00 -0.135195 -0.311297 Vib (Bot) 8 0.458635D+00 -0.338533 -0.779500 Vib (Bot) 9 0.303873D+00 -0.517308 -1.191145 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260895D+00 -0.583534 -1.343637 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266113D+03 2.425065 5.583919 Vib (V=0) 1 0.367283D+01 0.565001 1.300963 Vib (V=0) 2 0.241107D+01 0.382210 0.880070 Vib (V=0) 3 0.212434D+01 0.327223 0.753459 Vib (V=0) 4 0.183888D+01 0.264553 0.609155 Vib (V=0) 5 0.180343D+01 0.256099 0.589689 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138688D+01 0.142038 0.327054 Vib (V=0) 8 0.117849D+01 0.071325 0.164232 Vib (V=0) 9 0.108510D+01 0.035469 0.081670 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645134D+06 5.809650 13.377213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002098 0.000000915 0.000001130 2 6 0.000002681 0.000001511 0.000002883 3 6 -0.000003277 -0.000005664 -0.000000497 4 6 0.000003673 0.000002771 -0.000003939 5 6 0.000000406 -0.000004793 -0.000003129 6 6 0.000000020 0.000005475 0.000001504 7 1 -0.000000206 0.000000428 -0.000000149 8 1 0.000000581 0.000000995 -0.000001156 9 1 0.000001435 -0.000000134 -0.000000997 10 1 0.000001707 0.000001942 -0.000001985 11 1 0.000001396 -0.000002334 -0.000001897 12 1 -0.000002466 0.000000507 0.000002198 13 1 -0.000000779 -0.000001970 0.000000570 14 1 -0.000000513 0.000002181 -0.000000292 15 6 0.000005276 0.000010773 0.000015172 16 6 -0.000001275 -0.000012872 -0.000013657 17 6 -0.000008805 0.000007270 -0.000006819 18 1 -0.000004934 -0.000000253 0.000000192 19 1 0.000001119 0.000000528 0.000000334 20 1 0.000000698 -0.000000681 -0.000001161 21 1 0.000003864 -0.000000627 0.000004280 22 8 0.000014103 -0.000009001 0.000004081 23 8 -0.000012606 0.000003033 0.000003335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015172 RMS 0.000004906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013085 RMS 0.000002497 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 --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40587 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56947 -0.56942 -0.17308 0.17306 0.15255 D79 D5 D11 D44 D17 1 -0.15250 0.12041 -0.12038 -0.11464 0.11462 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011061 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34873 -0.00001 0.00000 -0.00040 -0.00040 4.34832 R9 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34802 0.00000 0.00000 0.00030 0.00030 4.34832 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R18 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R19 2.68443 0.00000 0.00000 -0.00003 -0.00003 2.68440 R20 2.68439 0.00001 0.00000 0.00001 0.00001 2.68440 R21 2.61422 0.00000 0.00000 0.00003 0.00003 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63209 0.00001 0.00000 0.00003 0.00003 2.63212 A1 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64387 0.00000 0.00000 0.00006 0.00006 1.64394 A12 1.73634 0.00000 0.00000 -0.00007 -0.00007 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A16 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A17 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A18 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A19 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A20 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A21 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A22 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A23 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A24 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A25 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69860 0.00000 0.00000 -0.00011 -0.00011 1.69849 A28 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A29 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A30 1.73615 0.00000 0.00000 0.00011 0.00011 1.73626 A31 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A32 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A33 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A34 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A35 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A36 1.87263 -0.00001 0.00000 -0.00003 -0.00003 1.87260 A37 1.86829 0.00000 0.00000 0.00009 0.00009 1.86838 A38 1.54593 0.00000 0.00000 0.00012 0.00012 1.54605 A39 1.78502 -0.00001 0.00000 -0.00019 -0.00019 1.78483 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A42 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A43 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A44 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A45 1.78488 0.00000 0.00000 -0.00004 -0.00004 1.78483 A46 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A47 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A48 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A50 1.84722 0.00001 0.00000 0.00000 0.00000 1.84721 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.89303 0.00000 0.00000 -0.00004 -0.00004 2.89298 D3 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D6 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D7 -1.15238 0.00000 0.00000 0.00003 0.00003 -1.15234 D8 -2.81012 0.00000 0.00000 -0.00007 -0.00007 -2.81018 D9 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D10 1.73966 0.00000 0.00000 0.00004 0.00004 1.73970 D11 -0.58096 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15227 0.00000 0.00000 0.00008 0.00008 1.15234 D14 2.81013 0.00000 0.00000 0.00006 0.00006 2.81018 D15 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D16 -1.73984 0.00000 0.00000 0.00014 0.00014 -1.73970 D17 0.55044 0.00000 0.00000 0.00003 0.00003 0.55047 D18 2.72541 0.00000 0.00000 0.00002 0.00002 2.72542 D19 -1.55814 0.00000 0.00000 0.00005 0.00005 -1.55809 D20 -3.00537 0.00000 0.00000 0.00003 0.00003 -3.00534 D21 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D22 1.16924 0.00000 0.00000 0.00004 0.00004 1.16928 D23 -1.21340 0.00000 0.00000 -0.00002 -0.00002 -1.21342 D24 0.96156 0.00000 0.00000 -0.00004 -0.00004 0.96153 D25 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D26 -0.99653 0.00000 0.00000 0.00002 0.00002 -0.99651 D27 3.03989 0.00000 0.00000 -0.00002 -0.00002 3.03986 D28 1.00151 0.00000 0.00000 -0.00006 -0.00006 1.00145 D29 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D30 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D31 3.12507 0.00000 0.00000 -0.00006 -0.00006 3.12502 D32 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11066 D33 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D34 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D35 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D36 2.16738 0.00000 0.00000 -0.00006 -0.00006 2.16732 D37 -2.09726 0.00000 0.00000 -0.00006 -0.00006 -2.09732 D38 -2.16725 0.00000 0.00000 -0.00007 -0.00007 -2.16731 D39 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D40 2.01860 0.00000 0.00000 -0.00005 -0.00005 2.01855 D41 2.09739 0.00000 0.00000 -0.00007 -0.00007 2.09732 D42 -2.01849 0.00000 0.00000 -0.00006 -0.00006 -2.01855 D43 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D44 -0.55057 0.00000 0.00000 0.00010 0.00010 -0.55048 D45 3.00528 0.00000 0.00000 0.00006 0.00006 3.00534 D46 1.21347 0.00000 0.00000 -0.00005 -0.00005 1.21342 D47 -2.72552 0.00000 0.00000 0.00009 0.00009 -2.72543 D48 0.83033 0.00000 0.00000 0.00006 0.00006 0.83039 D49 -0.96148 0.00000 0.00000 -0.00005 -0.00005 -0.96153 D50 1.55801 0.00000 0.00000 0.00007 0.00007 1.55809 D51 -1.16932 0.00000 0.00000 0.00004 0.00004 -1.16928 D52 -2.96113 0.00000 0.00000 -0.00007 -0.00007 -2.96120 D53 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D54 -3.03995 0.00000 0.00000 0.00008 0.00008 -3.03987 D55 -1.00156 0.00000 0.00000 0.00011 0.00011 -1.00145 D56 -1.12712 0.00000 0.00000 0.00006 0.00006 -1.12706 D57 1.11965 0.00000 0.00000 0.00010 0.00010 1.11975 D58 -3.12514 0.00001 0.00000 0.00012 0.00012 -3.12502 D59 3.11061 0.00000 0.00000 0.00004 0.00004 3.11065 D60 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D61 1.11259 0.00000 0.00000 0.00010 0.00010 1.11270 D62 1.78352 0.00000 0.00000 -0.00027 -0.00027 1.78325 D63 -2.37580 0.00000 0.00000 -0.00024 -0.00024 -2.37604 D64 -0.30123 0.00000 0.00000 -0.00021 -0.00021 -0.30144 D65 -1.78355 0.00000 0.00000 0.00030 0.00030 -1.78325 D66 2.37575 0.00000 0.00000 0.00028 0.00028 2.37604 D67 0.30120 0.00000 0.00000 0.00024 0.00024 0.30144 D68 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 -1.77279 0.00000 0.00000 -0.00006 -0.00006 -1.77285 D70 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D71 1.77267 0.00000 0.00000 0.00018 0.00018 1.77285 D72 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00000 D73 -2.59248 0.00000 0.00000 0.00009 0.00009 -2.59239 D74 -1.91808 0.00001 0.00000 0.00014 0.00014 -1.91794 D75 2.59227 0.00000 0.00000 0.00013 0.00013 2.59240 D76 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D77 -2.16048 0.00000 0.00000 -0.00018 -0.00018 -2.16065 D78 -0.18699 0.00000 0.00000 -0.00018 -0.00018 -0.18717 D79 2.47196 0.00000 0.00000 -0.00022 -0.00022 2.47174 D80 2.16067 -0.00001 0.00000 -0.00001 -0.00001 2.16065 D81 0.18706 0.00000 0.00000 0.00010 0.00010 0.18717 D82 -2.47177 0.00000 0.00000 0.00003 0.00003 -2.47174 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-7.144102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3009 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7623 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7625 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3155 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1869 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4847 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1646 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0575 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9637 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1851 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3225 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8244 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9635 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1854 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1644 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0586 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3228 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6684 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0007 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3226 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9481 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.1924 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.474 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5825 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8919 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8917 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5587 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5601 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.294 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0453 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5754 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2741 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2486 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.953 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.46 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.055 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5793 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2659 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2457 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9518 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4606 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8377 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7581 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7567 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2908 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1544 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0262 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0078 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.453 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6751 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2863 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1564 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.02 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0083 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.451 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6854 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5379 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1543 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2748 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1949 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5785 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9924 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5229 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0936 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6644 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.097 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1727 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 57.3823 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.574 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.1563 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0534 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2299 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.0398 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -63.7505 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0044 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1817 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1639 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1742 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0032 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6575 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1718 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6508 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0035 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5456 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1896 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.5267 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1609 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5743 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.0886 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2675 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9973 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6602 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.0931 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -174.1762 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -57.385 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -64.5794 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 64.1514 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0575 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.225 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -53.0442 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 63.7469 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.188 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1232 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.2592 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1899 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1206 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.2574 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0026 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -101.5734 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 109.8979 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 101.5666 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0094 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5382 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -109.898 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.526 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0027 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -123.7862 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7138 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.6331 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 123.797 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.718 -DE/DX = 0.0 ! ! 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1,-0.00000303,-0.00000334|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 12 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 19:11:31 2017.