Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11572. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.ch k 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 -2.40396 -0.00015 0.32814 C -0.62248 -0.69953 -0.95594 C -0.62251 0.69982 -0.95571 H -2.23758 -0.0003 1.41332 H -0.29529 1.4146 -1.68638 H -3.44954 -0.00018 -0.00429 O -1.74931 1.16422 -0.24374 O -1.74914 -1.16429 -0.24406 H -0.29496 -1.41417 -1.68658 C 0.99079 -1.35674 0.29088 H 0.83654 -2.43013 0.18865 C 0.99039 1.35666 0.29113 H 0.83598 2.43007 0.18924 C 2.08106 -0.77108 -0.57439 H 2.01837 -1.15662 -1.60879 C 2.08092 0.77148 -0.57415 H 2.01835 1.15734 -1.60844 C 0.60044 -0.70419 1.45246 H 0.13872 -1.24974 2.27015 C 0.60026 0.70376 1.45263 H 0.13843 1.24903 2.27044 H 3.05444 1.13713 -0.18232 H 3.05472 -1.13668 -0.18287 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1418 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.3883 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.3884 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4079 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 116.355 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 108.7147 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 108.7132 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0667 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.0664 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.4972 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.2189 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 131.7592 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.8607 calculate D2E/DX2 analytically ! ! A10 A(8,2,9) 111.5744 calculate D2E/DX2 analytically ! ! A11 A(8,2,10) 101.9213 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 87.8295 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 131.7498 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.2151 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.864 calculate D2E/DX2 analytically ! ! A16 A(5,3,7) 111.5723 calculate D2E/DX2 analytically ! ! A17 A(5,3,12) 87.8503 calculate D2E/DX2 analytically ! ! A18 A(7,3,12) 101.9248 calculate D2E/DX2 analytically ! ! A19 A(1,7,3) 107.1303 calculate D2E/DX2 analytically ! ! A20 A(1,8,2) 107.1297 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 98.1088 calculate D2E/DX2 analytically ! ! A22 A(2,10,14) 95.235 calculate D2E/DX2 analytically ! ! A23 A(2,10,18) 97.5285 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 115.5099 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 120.1256 calculate D2E/DX2 analytically ! ! A26 A(14,10,18) 120.0075 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 98.1064 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 95.2449 calculate D2E/DX2 analytically ! ! A29 A(3,12,20) 97.5383 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 115.5089 calculate D2E/DX2 analytically ! ! A31 A(13,12,20) 120.1233 calculate D2E/DX2 analytically ! ! A32 A(16,12,20) 120.0036 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 111.0925 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 112.8099 calculate D2E/DX2 analytically ! ! A35 A(10,14,23) 107.6444 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 110.4159 calculate D2E/DX2 analytically ! ! A37 A(15,14,23) 105.3409 calculate D2E/DX2 analytically ! ! A38 A(16,14,23) 109.2088 calculate D2E/DX2 analytically ! ! A39 A(12,16,14) 112.8095 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 111.0935 calculate D2E/DX2 analytically ! ! A41 A(12,16,22) 107.6432 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 110.4161 calculate D2E/DX2 analytically ! ! A43 A(14,16,22) 109.2087 calculate D2E/DX2 analytically ! ! A44 A(17,16,22) 105.3414 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 120.8887 calculate D2E/DX2 analytically ! ! A46 A(10,18,20) 118.0447 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 120.146 calculate D2E/DX2 analytically ! ! A48 A(12,20,18) 118.043 calculate D2E/DX2 analytically ! ! A49 A(12,20,21) 120.889 calculate D2E/DX2 analytically ! ! A50 A(18,20,21) 120.1471 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,3) 108.2232 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,3) -124.6537 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,3) -8.7527 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) -108.2275 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) 124.6505 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 8.7493 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) -146.4108 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,7) -0.0055 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,12) 110.0074 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,5) 0.0265 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,7) 146.4317 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -103.5553 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,5) 103.5801 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,7) -110.0147 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,12) -0.0017 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -5.5277 calculate D2E/DX2 analytically ! ! D17 D(9,2,8,1) -159.2024 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) 108.3988 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 179.2769 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,14) -63.9863 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,18) 57.2577 calculate D2E/DX2 analytically ! ! D22 D(8,2,10,11) 64.3476 calculate D2E/DX2 analytically ! ! D23 D(8,2,10,14) -178.9157 calculate D2E/DX2 analytically ! ! D24 D(8,2,10,18) -57.6717 calculate D2E/DX2 analytically ! ! D25 D(9,2,10,11) -47.2499 calculate D2E/DX2 analytically ! ! D26 D(9,2,10,14) 69.4869 calculate D2E/DX2 analytically ! ! D27 D(9,2,10,18) -169.2692 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,1) 5.5366 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,1) 159.1836 calculate D2E/DX2 analytically ! ! D30 D(12,3,7,1) -108.3938 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) -179.2743 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) 63.9884 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,20) -57.2556 calculate D2E/DX2 analytically ! ! D34 D(5,3,12,13) 47.2534 calculate D2E/DX2 analytically ! ! D35 D(5,3,12,16) -69.4839 calculate D2E/DX2 analytically ! ! D36 D(5,3,12,20) 169.2721 calculate D2E/DX2 analytically ! ! D37 D(7,3,12,13) -64.3464 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,16) 178.9163 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,20) 57.6723 calculate D2E/DX2 analytically ! ! D40 D(2,10,14,15) -56.4819 calculate D2E/DX2 analytically ! ! D41 D(2,10,14,16) 68.1166 calculate D2E/DX2 analytically ! ! D42 D(2,10,14,23) -171.3318 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,15) 45.0941 calculate D2E/DX2 analytically ! ! D44 D(11,10,14,16) 169.6925 calculate D2E/DX2 analytically ! ! D45 D(11,10,14,23) -69.7559 calculate D2E/DX2 analytically ! ! D46 D(18,10,14,15) -158.3025 calculate D2E/DX2 analytically ! ! D47 D(18,10,14,16) -33.704 calculate D2E/DX2 analytically ! ! D48 D(18,10,14,23) 86.8476 calculate D2E/DX2 analytically ! ! D49 D(2,10,18,19) 103.936 calculate D2E/DX2 analytically ! ! D50 D(2,10,18,20) -65.0985 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,19) -0.0207 calculate D2E/DX2 analytically ! ! D52 D(11,10,18,20) -169.0552 calculate D2E/DX2 analytically ! ! D53 D(14,10,18,19) -155.5425 calculate D2E/DX2 analytically ! ! D54 D(14,10,18,20) 35.4231 calculate D2E/DX2 analytically ! ! D55 D(3,12,16,14) -68.1166 calculate D2E/DX2 analytically ! ! D56 D(3,12,16,17) 56.4825 calculate D2E/DX2 analytically ! ! D57 D(3,12,16,22) 171.333 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,14) -169.6946 calculate D2E/DX2 analytically ! ! D59 D(13,12,16,17) -45.0956 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,22) 69.7549 calculate D2E/DX2 analytically ! ! D61 D(20,12,16,14) 33.7208 calculate D2E/DX2 analytically ! ! D62 D(20,12,16,17) 158.3199 calculate D2E/DX2 analytically ! ! D63 D(20,12,16,22) -86.8297 calculate D2E/DX2 analytically ! ! D64 D(3,12,20,18) 65.1051 calculate D2E/DX2 analytically ! ! D65 D(3,12,20,21) -103.9275 calculate D2E/DX2 analytically ! ! D66 D(13,12,20,18) 169.0644 calculate D2E/DX2 analytically ! ! D67 D(13,12,20,21) 0.0319 calculate D2E/DX2 analytically ! ! D68 D(16,12,20,18) -35.4333 calculate D2E/DX2 analytically ! ! D69 D(16,12,20,21) 155.5342 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) -0.0095 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) -124.9782 calculate D2E/DX2 analytically ! ! D72 D(10,14,16,22) 119.6411 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,12) 124.958 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,17) -0.0107 calculate D2E/DX2 analytically ! ! D75 D(15,14,16,22) -115.3913 calculate D2E/DX2 analytically ! ! D76 D(23,14,16,12) -119.662 calculate D2E/DX2 analytically ! ! D77 D(23,14,16,17) 115.3693 calculate D2E/DX2 analytically ! ! D78 D(23,14,16,22) -0.0114 calculate D2E/DX2 analytically ! ! D79 D(10,18,20,12) 0.0037 calculate D2E/DX2 analytically ! ! D80 D(10,18,20,21) 169.1207 calculate D2E/DX2 analytically ! ! D81 D(19,18,20,12) -169.1153 calculate D2E/DX2 analytically ! ! D82 D(19,18,20,21) 0.0017 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 -2.403962 -0.000150 0.328144 2 6 0 -0.622481 -0.699532 -0.955944 3 6 0 -0.622505 0.699819 -0.955708 4 1 0 -2.237575 -0.000302 1.413320 5 1 0 -0.295294 1.414599 -1.686376 6 1 0 -3.449537 -0.000180 -0.004293 7 8 0 -1.749312 1.164217 -0.243739 8 8 0 -1.749144 -1.164285 -0.244060 9 1 0 -0.294961 -1.414174 -1.686582 10 6 0 0.990792 -1.356743 0.290877 11 1 0 0.836537 -2.430126 0.188653 12 6 0 0.990386 1.356663 0.291134 13 1 0 0.835981 2.430066 0.189241 14 6 0 2.081064 -0.771079 -0.574394 15 1 0 2.018370 -1.156623 -1.608794 16 6 0 2.080922 0.771479 -0.574150 17 1 0 2.018350 1.157340 -1.608436 18 6 0 0.600437 -0.704186 1.452460 19 1 0 0.138716 -1.249744 2.270149 20 6 0 0.600259 0.703763 1.452625 21 1 0 0.138432 1.249028 2.270442 22 1 0 3.054436 1.137132 -0.182319 23 1 0 3.054722 -1.136678 -0.182872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304711 0.000000 3 C 2.304739 1.399351 0.000000 4 H 1.097858 2.951417 2.951426 0.000000 5 H 3.241340 2.260560 1.073244 3.922055 0.000000 6 H 1.097152 3.063818 3.063870 1.865068 3.844509 7 O 1.453054 2.291407 1.411474 2.083351 2.063507 8 O 1.453071 1.411433 2.291428 2.083346 3.293114 9 H 3.241369 1.073226 2.260626 3.922012 2.828773 10 C 3.655966 2.142228 2.895885 3.677250 3.639215 11 H 4.052786 2.536492 3.637983 4.105365 4.424781 12 C 3.655668 2.895597 2.141839 3.677008 2.359423 13 H 4.052465 3.637711 2.536108 4.105095 2.414311 14 C 4.639436 2.731274 3.101327 4.816196 3.414787 15 H 4.964492 2.758485 3.293496 5.346337 3.459804 16 C 4.639367 3.101295 2.731161 4.816129 2.701306 17 H 4.964571 3.293586 2.758531 5.346405 2.329207 18 C 3.284230 2.701103 3.044025 2.924260 3.891513 19 H 3.434833 3.360034 3.845310 2.818159 4.789695 20 C 3.284097 3.043934 2.700969 2.924133 3.340753 21 H 3.434637 3.845184 3.359866 2.817959 3.983960 22 H 5.598937 4.182290 3.782759 5.643155 3.682372 23 H 5.599113 3.782930 4.182343 5.643367 4.471258 6 7 8 9 10 6 H 0.000000 7 O 2.074589 0.000000 8 O 2.074600 2.328502 0.000000 9 H 3.844584 3.293180 2.063483 0.000000 10 C 4.652302 3.761545 2.798294 2.359407 0.000000 11 H 4.930750 4.448919 2.911244 2.414322 1.089218 12 C 4.652012 2.798047 3.761201 3.638821 2.713406 13 H 4.930438 2.910942 4.448593 4.424469 3.791335 14 C 5.613096 4.304240 3.864482 2.701116 1.510096 15 H 5.814619 4.630886 4.007084 2.328923 2.169035 16 C 5.613036 3.864467 4.304131 3.414587 2.542830 17 H 5.814715 4.007209 4.630926 3.459798 3.314194 18 C 4.361197 3.448092 2.934349 3.340570 1.388338 19 H 4.428324 3.963772 3.145245 3.983821 2.157545 20 C 4.361077 2.934306 3.447903 3.891233 2.397469 21 H 4.428144 3.145135 3.963552 4.789417 3.381603 22 H 6.605061 4.804217 5.326792 4.471066 3.271384 23 H 6.605218 5.326966 4.804335 3.682190 2.129008 11 12 13 14 15 11 H 0.000000 12 C 3.791298 0.000000 13 H 4.860192 1.089228 0.000000 14 C 2.209870 2.542834 3.518622 0.000000 15 H 2.499871 3.314074 4.182740 1.105693 0.000000 16 C 3.518613 1.510108 2.209877 1.542558 2.189059 17 H 4.182837 2.169056 2.499894 2.189058 2.313963 18 C 2.152166 2.397465 3.387438 2.510950 3.403896 19 H 2.492565 3.381597 4.284549 3.477537 4.311377 20 C 3.387435 1.388358 2.152168 2.911486 3.852838 21 H 4.284550 2.157561 2.492554 3.993463 4.936577 22 H 4.216874 2.129003 2.594471 2.177716 2.893022 23 H 2.594491 3.271531 4.216983 1.111288 1.762860 16 17 18 19 20 16 C 0.000000 17 H 1.105691 0.000000 18 C 2.911455 3.852900 0.000000 19 H 3.993438 4.936649 1.086018 0.000000 20 C 2.510929 3.403940 1.407949 2.167385 0.000000 21 H 3.477503 4.311403 2.167392 2.498772 1.086012 22 H 1.111289 1.762865 3.476358 4.495909 2.980576 23 H 2.177716 2.892891 2.980751 3.812242 3.476559 21 22 23 21 H 0.000000 22 H 3.812038 0.000000 23 H 4.496119 2.273810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403962 -0.000150 0.328144 2 6 0 -0.622481 -0.699532 -0.955944 3 6 0 -0.622505 0.699819 -0.955708 4 1 0 -2.237575 -0.000302 1.413320 5 1 0 -0.295294 1.414599 -1.686376 6 1 0 -3.449537 -0.000180 -0.004293 7 8 0 -1.749312 1.164217 -0.243739 8 8 0 -1.749144 -1.164285 -0.244060 9 1 0 -0.294961 -1.414174 -1.686582 10 6 0 0.990792 -1.356743 0.290877 11 1 0 0.836537 -2.430126 0.188653 12 6 0 0.990386 1.356663 0.291134 13 1 0 0.835981 2.430066 0.189241 14 6 0 2.081064 -0.771079 -0.574394 15 1 0 2.018370 -1.156623 -1.608794 16 6 0 2.080922 0.771479 -0.574150 17 1 0 2.018350 1.157340 -1.608436 18 6 0 0.600437 -0.704186 1.452460 19 1 0 0.138716 -1.249744 2.270149 20 6 0 0.600259 0.703763 1.452625 21 1 0 0.138432 1.249028 2.270442 22 1 0 3.054436 1.137132 -0.182319 23 1 0 3.054722 -1.136678 -0.182872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533250 1.0814403 0.9942980 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 658.6040884613 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485113677 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= 1.53D-01 2.19D-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= 3.38D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 387 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 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 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06450 1.08625 1.12203 1.14495 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22465 1.23177 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44010 1.46359 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58074 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71052 1.72673 1.75633 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85417 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97109 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02783 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15210 2.17239 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29746 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11850 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669253 -0.053334 -0.053342 0.361531 0.005551 0.355662 2 C -0.053334 4.931986 0.471502 0.003751 -0.040671 0.004156 3 C -0.053342 0.471502 4.932038 0.003748 0.367984 0.004159 4 H 0.361531 0.003751 0.003748 0.626094 -0.000345 -0.059682 5 H 0.005551 -0.040671 0.367984 -0.000345 0.562674 0.000066 6 H 0.355662 0.004156 0.004159 -0.059682 0.000066 0.620086 7 O 0.250649 -0.036304 0.226591 -0.044660 -0.034809 -0.037544 8 O 0.250632 0.226602 -0.036306 -0.044660 0.002058 -0.037541 9 H 0.005553 0.367984 -0.040675 -0.000344 -0.001619 0.000066 10 C 0.000364 0.159067 -0.012640 0.001403 0.002269 -0.000134 11 H -0.000118 -0.014484 0.001637 -0.000006 -0.000062 0.000001 12 C 0.000364 -0.012649 0.159111 0.001404 -0.034848 -0.000134 13 H -0.000118 0.001639 -0.014495 -0.000006 -0.000547 0.000001 14 C -0.000034 -0.025130 -0.012979 -0.000039 0.000141 0.000005 15 H -0.000011 -0.006433 0.000641 -0.000003 -0.000586 0.000000 16 C -0.000034 -0.012989 -0.025164 -0.000039 -0.002549 0.000005 17 H -0.000011 0.000641 -0.006428 -0.000003 0.008630 0.000000 18 C -0.000110 -0.021687 -0.036063 -0.000763 0.001386 0.000462 19 H -0.000235 0.000658 0.000524 0.001128 0.000013 -0.000005 20 C -0.000108 -0.036093 -0.021719 -0.000765 0.000171 0.000462 21 H -0.000235 0.000524 0.000657 0.001128 -0.000176 -0.000005 22 H 0.000001 0.000493 0.002911 0.000002 -0.000344 0.000000 23 H 0.000001 0.002910 0.000493 0.000002 0.000025 0.000000 7 8 9 10 11 12 1 C 0.250649 0.250632 0.005553 0.000364 -0.000118 0.000364 2 C -0.036304 0.226602 0.367984 0.159067 -0.014484 -0.012649 3 C 0.226591 -0.036306 -0.040675 -0.012640 0.001637 0.159111 4 H -0.044660 -0.044660 -0.000344 0.001403 -0.000006 0.001404 5 H -0.034809 0.002058 -0.001619 0.002269 -0.000062 -0.034848 6 H -0.037544 -0.037541 0.000066 -0.000134 0.000001 -0.000134 7 O 8.234617 -0.040875 0.002058 -0.000165 -0.000020 -0.032978 8 O -0.040875 8.234584 -0.034808 -0.032965 0.001669 -0.000167 9 H 0.002058 -0.034808 0.562655 -0.034836 -0.000544 0.002269 10 C -0.000165 -0.032965 -0.034836 5.034180 0.361983 -0.023548 11 H -0.000020 0.001669 -0.000544 0.361983 0.607341 0.000278 12 C -0.032978 -0.000167 0.002269 -0.023548 0.000278 5.034214 13 H 0.001669 -0.000020 -0.000062 0.000279 -0.000004 0.361981 14 C 0.000257 0.000865 -0.002552 0.365921 -0.051172 -0.038500 15 H -0.000005 0.000187 0.008634 -0.039166 -0.001365 0.002018 16 C 0.000866 0.000257 0.000142 -0.038510 0.005493 0.365882 17 H 0.000187 -0.000005 -0.000586 0.002021 -0.000179 -0.039162 18 C 0.002951 0.003096 0.000167 0.528031 -0.036892 -0.040471 19 H -0.000046 0.000094 -0.000176 -0.050520 -0.007364 0.005937 20 C 0.003098 0.002958 0.001387 -0.040481 0.006847 0.527981 21 H 0.000095 -0.000046 0.000013 0.005937 -0.000140 -0.050518 22 H -0.000042 -0.000001 0.000025 0.002071 -0.000119 -0.033022 23 H -0.000001 -0.000042 -0.000344 -0.033030 -0.000897 0.002074 13 14 15 16 17 18 1 C -0.000118 -0.000034 -0.000011 -0.000034 -0.000011 -0.000110 2 C 0.001639 -0.025130 -0.006433 -0.012989 0.000641 -0.021687 3 C -0.014495 -0.012979 0.000641 -0.025164 -0.006428 -0.036063 4 H -0.000006 -0.000039 -0.000003 -0.000039 -0.000003 -0.000763 5 H -0.000547 0.000141 -0.000586 -0.002549 0.008630 0.001386 6 H 0.000001 0.000005 0.000000 0.000005 0.000000 0.000462 7 O 0.001669 0.000257 -0.000005 0.000866 0.000187 0.002951 8 O -0.000020 0.000865 0.000187 0.000257 -0.000005 0.003096 9 H -0.000062 -0.002552 0.008634 0.000142 -0.000586 0.000167 10 C 0.000279 0.365921 -0.039166 -0.038510 0.002021 0.528031 11 H -0.000004 -0.051172 -0.001365 0.005493 -0.000179 -0.036892 12 C 0.361981 -0.038500 0.002018 0.365882 -0.039162 -0.040471 13 H 0.607342 0.005493 -0.000179 -0.051166 -0.001365 0.006847 14 C 0.005493 5.086040 0.359017 0.334347 -0.030680 -0.024939 15 H -0.000179 0.359017 0.627283 -0.030677 -0.012257 0.004049 16 C -0.051166 0.334347 -0.030677 5.086105 0.359016 -0.029300 17 H -0.001365 -0.030680 -0.012257 0.359016 0.627271 0.000771 18 C 0.006847 -0.024939 0.004049 -0.029300 0.000771 4.882536 19 H -0.000140 0.005177 -0.000175 -0.000132 0.000015 0.368950 20 C -0.036892 -0.029305 0.000771 -0.024936 0.004050 0.551363 21 H -0.007364 -0.000131 0.000015 0.005176 -0.000175 -0.050667 22 H -0.000898 -0.035435 0.004905 0.363283 -0.042680 0.002366 23 H -0.000119 0.363289 -0.042686 -0.035441 0.004905 -0.006288 19 20 21 22 23 1 C -0.000235 -0.000108 -0.000235 0.000001 0.000001 2 C 0.000658 -0.036093 0.000524 0.000493 0.002910 3 C 0.000524 -0.021719 0.000657 0.002911 0.000493 4 H 0.001128 -0.000765 0.001128 0.000002 0.000002 5 H 0.000013 0.000171 -0.000176 -0.000344 0.000025 6 H -0.000005 0.000462 -0.000005 0.000000 0.000000 7 O -0.000046 0.003098 0.000095 -0.000042 -0.000001 8 O 0.000094 0.002958 -0.000046 -0.000001 -0.000042 9 H -0.000176 0.001387 0.000013 0.000025 -0.000344 10 C -0.050520 -0.040481 0.005937 0.002071 -0.033030 11 H -0.007364 0.006847 -0.000140 -0.000119 -0.000897 12 C 0.005937 0.527981 -0.050518 -0.033022 0.002074 13 H -0.000140 -0.036892 -0.007364 -0.000898 -0.000119 14 C 0.005177 -0.029305 -0.000131 -0.035435 0.363289 15 H -0.000175 0.000771 0.000015 0.004905 -0.042686 16 C -0.000132 -0.024936 0.005176 0.363283 -0.035441 17 H 0.000015 0.004050 -0.000175 -0.042680 0.004905 18 C 0.368950 0.551363 -0.050667 0.002366 -0.006288 19 H 0.612717 -0.050673 -0.007235 0.000005 -0.000024 20 C -0.050673 4.882676 0.368952 -0.006291 0.002365 21 H -0.007235 0.368952 0.612707 -0.000024 0.000005 22 H 0.000005 -0.006291 -0.000024 0.608929 -0.011027 23 H -0.000024 0.002365 0.000005 -0.011027 0.608943 Mulliken charges: 1 1 C 0.208127 2 C 0.087862 3 C 0.087817 4 H 0.151125 5 H 0.165587 6 H 0.149912 7 O -0.495589 8 O -0.495563 9 H 0.165592 10 C -0.157529 11 H 0.128116 12 C -0.157518 13 H 0.128123 14 C -0.269655 15 H 0.126024 16 C -0.269636 17 H 0.126026 18 C -0.105793 19 H 0.121507 20 C -0.105820 21 H 0.121507 22 H 0.144890 23 H 0.144887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509165 2 C 0.253455 3 C 0.253404 7 O -0.495589 8 O -0.495563 10 C -0.029414 12 C -0.029395 14 C 0.001257 16 C 0.001279 18 C 0.015714 20 C 0.015687 APT charges: 1 1 C -0.524158 2 C -0.353702 3 C -0.353763 4 H 0.304448 5 H 0.483237 6 H 0.634377 7 O -0.333029 8 O -0.332968 9 H 0.483177 10 C -0.482130 11 H 0.466533 12 C -0.482184 13 H 0.466526 14 C -0.945897 15 H 0.407717 16 C -0.945889 17 H 0.407761 18 C -0.497397 19 H 0.489231 20 C -0.497436 21 H 0.489225 22 H 0.558146 23 H 0.558176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414667 2 C 0.129475 3 C 0.129473 7 O -0.333029 8 O -0.332968 10 C -0.015598 12 C -0.015658 14 C 0.019996 16 C 0.020019 18 C -0.008166 20 C -0.008211 Electronic spatial extent (au): = 1410.8936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6254 YY= -66.2819 ZZ= -62.7806 XY= 0.0008 XZ= -3.8738 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7193 ZZ= 1.7820 XY= 0.0008 XZ= -3.8738 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3734 YYY= 0.0009 ZZZ= -3.1486 XYY= 4.3879 XXY= -0.0029 XXZ= 2.3017 XZZ= -9.8002 YZZ= -0.0008 YYZ= -2.9593 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6841 YYYY= -455.1777 ZZZZ= -374.2147 XXXY= 0.0110 XXXZ= -9.5893 YYYX= -0.0025 YYYZ= -0.0013 ZZZX= -10.5885 ZZZY= -0.0002 XXYY= -266.3770 XXZZ= -239.5888 YYZZ= -133.3029 XXYZ= -0.0007 YYXZ= -2.6227 ZZXY= -0.0006 N-N= 6.586040884613D+02 E-N=-2.482277194034D+03 KE= 4.957891629753D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.007 173.593 16.427 0.005 165.686 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 0.022877184 0.000005187 -0.021291032 2 6 -0.004297630 -0.014638954 0.020477636 3 6 -0.004297165 0.014622677 0.020480519 4 1 -0.008497214 -0.000000479 -0.002826441 5 1 -0.000363464 -0.003915499 -0.011766298 6 1 -0.000565107 -0.000001272 0.007629904 7 8 -0.003987842 -0.018073897 -0.000474575 8 8 -0.003993089 0.018076739 -0.000467918 9 1 -0.000367742 0.003916595 -0.011777852 10 6 -0.011009385 0.001666373 -0.018255387 11 1 0.001645864 -0.000157646 0.003610912 12 6 -0.011011024 -0.001653755 -0.018256872 13 1 0.001647772 0.000151234 0.003610980 14 6 0.014049280 -0.008921942 -0.000106881 15 1 -0.000762078 -0.000225861 0.004954353 16 6 0.014049769 0.008925259 -0.000098838 17 1 -0.000764570 0.000223982 0.004953513 18 6 0.004968102 0.015246854 0.013696292 19 1 -0.001477344 -0.000388101 -0.000142574 20 6 0.004977788 -0.015245713 0.013694062 21 1 -0.001479317 0.000388076 -0.000140543 22 1 -0.005671909 -0.002517415 -0.003752278 23 1 -0.005670877 0.002517563 -0.003750682 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877184 RMS 0.009296175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477741 RMS 0.003591028 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 --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12701 0.14579 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D29 1 0.55193 0.55178 0.18634 -0.18634 0.14237 D17 R5 D68 D54 D69 1 -0.14233 -0.13194 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.215714496D-03 Lambda=-1.19714191D-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)= 0.03929875 RMS(Int)= 0.00049619 Iteration 2 RMS(Cart)= 0.00048832 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74588 -0.01548 0.00000 -0.04368 -0.04347 2.70240 R4 2.74591 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R5 2.64439 0.00247 0.00000 -0.02292 -0.02277 2.62162 R6 2.66722 -0.00893 0.00000 -0.03075 -0.03084 2.63639 R7 2.02810 0.00530 0.00000 0.00887 0.00887 2.03698 R8 4.04822 0.00085 0.00000 0.18355 0.18367 4.23189 R9 2.02814 0.00529 0.00000 0.00886 0.00886 2.03699 R10 2.66730 -0.00893 0.00000 -0.03078 -0.03086 2.63644 R11 4.04749 0.00084 0.00000 0.18367 0.18379 4.23128 R12 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R13 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R14 2.62358 0.01191 0.00000 -0.00451 -0.00465 2.61893 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 2.85369 0.00361 0.00000 0.00563 0.00559 2.85928 R17 2.62362 0.01190 0.00000 -0.00453 -0.00467 2.61895 R18 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R19 2.91501 0.00339 0.00000 0.01878 0.01867 2.93368 R20 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R23 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R24 2.66064 -0.01157 0.00000 0.00280 0.00251 2.66315 R25 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 A1 2.03078 -0.00764 0.00000 -0.07378 -0.07369 1.95708 A2 1.89743 0.00171 0.00000 0.01534 0.01503 1.91246 A3 1.89740 0.00171 0.00000 0.01534 0.01503 1.91244 A4 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A5 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A6 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A7 1.90623 -0.00306 0.00000 -0.00137 -0.00145 1.90478 A8 2.29963 -0.00319 0.00000 -0.03816 -0.03824 2.26139 A9 1.88252 -0.00062 0.00000 -0.00887 -0.00865 1.87387 A10 1.94734 0.00302 0.00000 0.03836 0.03848 1.98582 A11 1.77886 0.00558 0.00000 0.01673 0.01665 1.79551 A12 1.53291 0.00226 0.00000 0.00140 0.00056 1.53347 A13 2.29947 -0.00319 0.00000 -0.03811 -0.03819 2.26128 A14 1.90616 -0.00306 0.00000 -0.00135 -0.00143 1.90473 A15 1.88258 -0.00061 0.00000 -0.00884 -0.00862 1.87396 A16 1.94730 0.00302 0.00000 0.03835 0.03848 1.98578 A17 1.53328 0.00226 0.00000 0.00129 0.00045 1.53373 A18 1.77892 0.00558 0.00000 0.01670 0.01662 1.79554 A19 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A20 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A21 1.71232 0.00001 0.00000 0.00308 0.00326 1.71559 A22 1.66216 0.00102 0.00000 -0.01261 -0.01278 1.64939 A23 1.70219 0.00252 0.00000 0.00322 0.00323 1.70542 A24 2.01603 -0.00078 0.00000 0.00429 0.00428 2.02030 A25 2.09659 -0.00077 0.00000 -0.00755 -0.00770 2.08889 A26 2.09453 0.00006 0.00000 0.00585 0.00600 2.10052 A27 1.71228 0.00001 0.00000 0.00307 0.00326 1.71554 A28 1.66234 0.00102 0.00000 -0.01264 -0.01281 1.64953 A29 1.70236 0.00252 0.00000 0.00319 0.00320 1.70556 A30 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 A31 2.09655 -0.00077 0.00000 -0.00753 -0.00768 2.08887 A32 2.09446 0.00006 0.00000 0.00586 0.00601 2.10047 A33 1.93893 -0.00148 0.00000 -0.00834 -0.00826 1.93067 A34 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A35 1.87875 0.00169 0.00000 0.00319 0.00325 1.88200 A36 1.92712 0.00171 0.00000 0.00919 0.00917 1.93630 A37 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A38 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A39 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A40 1.93895 -0.00148 0.00000 -0.00834 -0.00827 1.93068 A41 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A42 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A43 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A44 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A45 2.10991 -0.00012 0.00000 -0.00751 -0.00759 2.10231 A46 2.06027 -0.00029 0.00000 0.00496 0.00480 2.06507 A47 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A48 2.06024 -0.00030 0.00000 0.00495 0.00480 2.06503 A49 2.10991 -0.00011 0.00000 -0.00750 -0.00758 2.10233 A50 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 D1 1.88885 0.00396 0.00000 0.05223 0.05245 1.94130 D2 -2.17562 -0.00393 0.00000 -0.01702 -0.01729 -2.19291 D3 -0.15276 -0.00084 0.00000 0.02008 0.02009 -0.13267 D4 -1.88893 -0.00396 0.00000 -0.05222 -0.05244 -1.94137 D5 2.17556 0.00393 0.00000 0.01703 0.01730 2.19286 D6 0.15270 0.00084 0.00000 -0.02008 -0.02008 0.13262 D7 -2.55535 0.00564 0.00000 -0.01338 -0.01310 -2.56845 D8 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00008 D9 1.91999 0.00472 0.00000 0.01441 0.01436 1.93435 D10 0.00046 0.00000 0.00000 -0.00012 -0.00012 0.00034 D11 2.55572 -0.00564 0.00000 0.01327 0.01299 2.56871 D12 -1.80738 -0.00092 0.00000 0.02767 0.02734 -1.78004 D13 1.80781 0.00091 0.00000 -0.02779 -0.02746 1.78035 D14 -1.92012 -0.00473 0.00000 -0.01440 -0.01435 -1.93447 D15 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D16 -0.09648 -0.00019 0.00000 0.01346 0.01336 -0.08312 D17 -2.77861 0.00602 0.00000 0.02793 0.02802 -2.75058 D18 1.89192 0.00059 0.00000 0.01089 0.01097 1.90288 D19 3.12897 -0.00079 0.00000 -0.01007 -0.01005 3.11892 D20 -1.11677 -0.00138 0.00000 -0.00773 -0.00774 -1.12451 D21 0.99933 -0.00063 0.00000 -0.00378 -0.00367 0.99566 D22 1.12308 0.00034 0.00000 -0.01273 -0.01259 1.11049 D23 -3.12267 -0.00025 0.00000 -0.01040 -0.01028 -3.13294 D24 -1.00656 0.00050 0.00000 -0.00645 -0.00621 -1.01277 D25 -0.82467 -0.00347 0.00000 -0.05298 -0.05303 -0.87769 D26 1.21277 -0.00406 0.00000 -0.05065 -0.05071 1.16206 D27 -2.95430 -0.00331 0.00000 -0.04669 -0.04664 -3.00095 D28 0.09663 0.00019 0.00000 -0.01348 -0.01338 0.08325 D29 2.77828 -0.00602 0.00000 -0.02785 -0.02794 2.75034 D30 -1.89183 -0.00059 0.00000 -0.01093 -0.01101 -1.90284 D31 -3.12893 0.00079 0.00000 0.01006 0.01005 -3.11888 D32 1.11681 0.00138 0.00000 0.00773 0.00774 1.12455 D33 -0.99930 0.00063 0.00000 0.00378 0.00368 -0.99562 D34 0.82473 0.00347 0.00000 0.05297 0.05301 0.87774 D35 -1.21272 0.00406 0.00000 0.05064 0.05070 -1.16202 D36 2.95436 0.00331 0.00000 0.04669 0.04664 3.00099 D37 -1.12306 -0.00034 0.00000 0.01275 0.01260 -1.11045 D38 3.12268 0.00025 0.00000 0.01041 0.01029 3.13297 D39 1.00657 -0.00050 0.00000 0.00647 0.00623 1.01280 D40 -0.98579 0.00062 0.00000 0.01074 0.01066 -0.97514 D41 1.18886 0.00059 0.00000 0.01618 0.01598 1.20484 D42 -2.99030 0.00109 0.00000 0.01401 0.01390 -2.97641 D43 0.78704 0.00100 0.00000 0.00864 0.00864 0.79568 D44 2.96169 0.00097 0.00000 0.01408 0.01396 2.97566 D45 -1.21747 0.00147 0.00000 0.01191 0.01188 -1.20559 D46 -2.76290 -0.00298 0.00000 0.01339 0.01343 -2.74947 D47 -0.58825 -0.00301 0.00000 0.01883 0.01875 -0.56950 D48 1.51578 -0.00251 0.00000 0.01666 0.01667 1.53245 D49 1.81403 -0.00074 0.00000 -0.03451 -0.03436 1.77967 D50 -1.13618 0.00078 0.00000 -0.00661 -0.00641 -1.14259 D51 -0.00036 -0.00214 0.00000 -0.03809 -0.03809 -0.03845 D52 -2.95057 -0.00061 0.00000 -0.01018 -0.01014 -2.96071 D53 -2.71473 0.00202 0.00000 -0.04601 -0.04602 -2.76075 D54 0.61825 0.00355 0.00000 -0.01811 -0.01807 0.60018 D55 -1.18886 -0.00059 0.00000 -0.01615 -0.01595 -1.20481 D56 0.98581 -0.00062 0.00000 -0.01071 -0.01063 0.97517 D57 2.99032 -0.00109 0.00000 -0.01399 -0.01387 2.97645 D58 -2.96173 -0.00097 0.00000 -0.01403 -0.01391 -2.97564 D59 -0.78707 -0.00100 0.00000 -0.00859 -0.00859 -0.79566 D60 1.21745 -0.00147 0.00000 -0.01187 -0.01183 1.20562 D61 0.58854 0.00301 0.00000 -0.01885 -0.01877 0.56977 D62 2.76320 0.00298 0.00000 -0.01342 -0.01346 2.74975 D63 -1.51546 0.00251 0.00000 -0.01669 -0.01670 -1.53216 D64 1.13630 -0.00079 0.00000 0.00658 0.00637 1.14267 D65 -1.81388 0.00074 0.00000 0.03449 0.03433 -1.77954 D66 2.95073 0.00061 0.00000 0.01012 0.01008 2.96081 D67 0.00056 0.00214 0.00000 0.03804 0.03804 0.03860 D68 -0.61843 -0.00355 0.00000 0.01813 0.01809 -0.60033 D69 2.71458 -0.00202 0.00000 0.04604 0.04606 2.76064 D70 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D71 -2.18128 0.00176 0.00000 0.00414 0.00421 -2.17707 D72 2.08813 0.00132 0.00000 0.00158 0.00162 2.08975 D73 2.18093 -0.00176 0.00000 -0.00411 -0.00418 2.17675 D74 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D75 -2.01396 -0.00044 0.00000 -0.00254 -0.00258 -2.01653 D76 -2.08850 -0.00132 0.00000 -0.00155 -0.00159 -2.09008 D77 2.01357 0.00044 0.00000 0.00258 0.00261 2.01618 D78 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D79 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D80 2.95171 -0.00154 0.00000 -0.02833 -0.02846 2.92326 D81 -2.95162 0.00154 0.00000 0.02830 0.02842 -2.92319 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190864 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-4.006239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441729 -0.000151 0.278571 2 6 0 -0.672416 -0.693535 -0.964283 3 6 0 -0.672438 0.693768 -0.964054 4 1 0 -2.338576 -0.000307 1.370538 5 1 0 -0.320088 1.380442 -1.716558 6 1 0 -3.493579 -0.000172 -0.037722 7 8 0 -1.789402 1.150911 -0.264168 8 8 0 -1.789264 -1.151001 -0.264483 9 1 0 -0.319823 -1.380036 -1.716818 10 6 0 1.032434 -1.362097 0.324716 11 1 0 0.880885 -2.437037 0.240556 12 6 0 1.032059 1.362038 0.325002 13 1 0 0.880339 2.436981 0.241145 14 6 0 2.098504 -0.776010 -0.574917 15 1 0 2.001213 -1.169121 -1.597995 16 6 0 2.098372 0.776425 -0.574663 17 1 0 2.001184 1.169849 -1.597629 18 6 0 0.656823 -0.704839 1.485570 19 1 0 0.180053 -1.248779 2.297025 20 6 0 0.656656 0.704437 1.485745 21 1 0 0.179767 1.248072 2.297331 22 1 0 3.076701 1.135742 -0.216492 23 1 0 3.076961 -1.135275 -0.217041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270669 0.000000 3 C 2.270689 1.387303 0.000000 4 H 1.096828 2.950939 2.950945 0.000000 5 H 3.223033 2.234152 1.077931 3.938391 0.000000 6 H 1.098375 3.049299 3.049340 1.821326 3.846508 7 O 1.430049 2.267112 1.395144 2.073441 2.078703 8 O 1.430061 1.395115 2.267129 2.073435 3.267294 9 H 3.223065 1.077921 2.234202 3.938372 2.760479 10 C 3.731867 2.239421 2.965484 3.783110 3.676634 11 H 4.120634 2.627581 3.696733 4.192784 4.454860 12 C 3.731610 2.965277 2.239098 3.782897 2.448797 13 H 4.120333 3.696516 2.627244 4.192531 2.527826 14 C 4.684455 2.799359 3.160664 4.906545 3.435582 15 H 4.962633 2.788560 3.319736 5.386286 3.450039 16 C 4.684399 3.160672 2.799258 4.906488 2.741844 17 H 4.962712 3.319859 2.788607 5.386353 2.333838 18 C 3.399185 2.787254 3.118284 3.079287 3.944157 19 H 3.536520 3.416304 3.890355 2.959823 4.824085 20 C 3.399074 3.118236 2.787134 3.079181 3.415517 21 H 3.536339 3.890268 3.416158 2.959636 4.047059 22 H 5.655829 4.238080 3.848406 5.756257 3.721324 23 H 5.655978 3.848550 4.238092 5.756440 4.485235 6 7 8 9 10 6 H 0.000000 7 O 2.068934 0.000000 8 O 2.068941 2.301912 0.000000 9 H 3.846571 3.267346 2.078699 0.000000 10 C 4.740357 3.824232 2.890276 2.448832 0.000000 11 H 5.015145 4.500949 3.006434 2.527897 1.088828 12 C 4.740103 2.890041 3.823967 3.676355 2.724135 13 H 5.014841 3.006132 4.500673 4.454619 3.803039 14 C 5.671146 4.350334 3.918129 2.741732 1.513057 15 H 5.830405 4.640087 4.018246 2.333626 2.161618 16 C 5.671095 3.918090 4.350275 3.435478 2.553112 17 H 5.830495 4.018336 4.640164 3.450101 3.323347 18 C 4.476920 3.534035 3.040574 3.415409 1.385876 19 H 4.528315 4.024546 3.232506 4.046979 2.151603 20 C 4.476815 3.040515 3.533904 3.943976 2.399950 21 H 4.528141 3.232390 4.024367 4.823892 3.381010 22 H 6.670144 4.866360 5.376719 4.485141 3.272786 23 H 6.670278 5.376836 4.866482 3.721207 2.127215 11 12 13 14 15 11 H 0.000000 12 C 3.803019 0.000000 13 H 4.874017 1.088831 0.000000 14 C 2.215085 2.553118 3.531741 0.000000 15 H 2.498603 3.323243 4.200330 1.100314 0.000000 16 C 3.531741 1.513064 2.215083 1.552435 2.200409 17 H 4.200431 2.161632 2.498601 2.200405 2.338970 18 C 2.144941 2.399937 3.386677 2.515773 3.395779 19 H 2.476325 3.380999 4.278068 3.485974 4.300483 20 C 3.386685 1.385889 2.144940 2.918386 3.850650 21 H 4.278074 2.151621 2.476329 4.003532 4.932956 22 H 4.218441 2.127202 2.593581 2.177185 2.894412 23 H 2.593594 3.272921 4.218542 1.102055 1.750833 16 17 18 19 20 16 C 0.000000 17 H 1.100313 0.000000 18 C 2.918349 3.850698 0.000000 19 H 4.003497 4.933012 1.087033 0.000000 20 C 2.515752 3.395815 1.409276 2.168036 0.000000 21 H 3.485950 4.300511 2.168040 2.496851 1.087030 22 H 1.102054 1.750840 3.484330 4.516002 2.990025 23 H 2.177184 2.894291 2.990189 3.837381 3.484523 21 22 23 21 H 0.000000 22 H 3.837206 0.000000 23 H 4.516209 2.271017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431581 -0.000103 0.347988 2 6 0 -0.698710 -0.693562 -0.945151 3 6 0 -0.698707 0.693741 -0.944977 4 1 0 -2.297103 -0.000218 1.436541 5 1 0 -0.368110 1.380380 -1.707320 6 1 0 -3.492082 -0.000122 0.062040 7 8 0 -1.795099 1.150928 -0.213312 8 8 0 -1.795001 -1.150984 -0.213538 9 1 0 -0.367889 -1.380099 -1.707475 10 6 0 1.042455 -1.362097 0.294370 11 1 0 0.888537 -2.437038 0.214642 12 6 0 1.042125 1.362038 0.294557 13 1 0 0.888073 2.436979 0.215050 14 6 0 2.082251 -0.776062 -0.635539 15 1 0 1.955605 -1.169212 -1.655385 16 6 0 2.082146 0.776374 -0.635344 17 1 0 1.955618 1.169758 -1.655112 18 6 0 0.700355 -0.704787 1.465508 19 1 0 0.247084 -1.248688 2.290346 20 6 0 0.700212 0.704489 1.465631 21 1 0 0.246840 1.248163 2.290560 22 1 0 3.070365 1.135691 -0.305439 23 1 0 3.070580 -1.135326 -0.305904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376333 1.0404484 0.9659775 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 653.9164950137 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000021 -0.013852 0.000006 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121182 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.005965156 0.000001395 -0.006586835 2 6 -0.000435426 -0.006642769 0.006956304 3 6 -0.000440620 0.006634918 0.006955164 4 1 -0.002965313 -0.000000099 -0.000671231 5 1 -0.000159079 -0.002435976 -0.004635886 6 1 -0.000466657 -0.000000392 0.002491119 7 8 -0.001788721 -0.004431451 -0.000189521 8 8 -0.001790079 0.004432887 -0.000187982 9 1 -0.000163947 0.002437249 -0.004641100 10 6 -0.004616211 0.000734815 -0.006805175 11 1 0.000904376 -0.000172853 0.001927579 12 6 -0.004614724 -0.000728702 -0.006803995 13 1 0.000904472 0.000170905 0.001927157 14 6 0.004724039 -0.002881519 0.000217906 15 1 -0.000431602 -0.000036315 0.001384008 16 6 0.004724348 0.002882353 0.000220061 17 1 -0.000432672 0.000035881 0.001383846 18 6 0.002928112 0.004705804 0.004934681 19 1 -0.000907707 -0.000056958 -0.000293109 20 6 0.002930936 -0.004705989 0.004933995 21 1 -0.000908458 0.000056885 -0.000292699 22 1 -0.001480194 -0.000607593 -0.001112474 23 1 -0.001480030 0.000607523 -0.001111815 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956304 RMS 0.003210446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889065 RMS 0.001175142 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 --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10657 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41744 0.43865 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D29 1 0.55908 0.55895 0.17960 -0.17959 0.14575 D17 R5 D68 D54 D69 1 -0.14573 -0.12719 0.11963 -0.11962 0.11607 RFO step: Lambda0=5.909952035D-04 Lambda=-2.37049149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504986 RMS(Int)= 0.00048794 Iteration 2 RMS(Cart)= 0.00053713 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R4 2.70242 -0.00359 0.00000 -0.01191 -0.01186 2.69056 R5 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R6 2.63639 -0.00146 0.00000 -0.01136 -0.01137 2.62501 R7 2.03698 0.00163 0.00000 0.00461 0.00461 2.04158 R8 4.23189 0.00085 0.00000 0.11038 0.11041 4.34231 R9 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R10 2.63644 -0.00146 0.00000 -0.01142 -0.01143 2.62501 R11 4.23128 0.00085 0.00000 0.11095 0.11098 4.34226 R12 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R13 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R14 2.61893 0.00389 0.00000 -0.00448 -0.00453 2.61440 R15 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R16 2.85928 0.00122 0.00000 0.00296 0.00296 2.86223 R17 2.61895 0.00389 0.00000 -0.00452 -0.00456 2.61439 R18 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R20 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07630 R23 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R24 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R25 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 A1 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A2 1.91246 0.00062 0.00000 0.00441 0.00445 1.91691 A3 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A4 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A5 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 1.90478 -0.00104 0.00000 0.00225 0.00212 1.90690 A8 2.26139 -0.00151 0.00000 -0.03798 -0.03794 2.22345 A9 1.87387 -0.00034 0.00000 -0.00517 -0.00510 1.86878 A10 1.98582 0.00117 0.00000 0.02800 0.02793 2.01376 A11 1.79551 0.00236 0.00000 0.01207 0.01206 1.80758 A12 1.53347 0.00095 0.00000 0.01041 0.01005 1.54353 A13 2.26128 -0.00151 0.00000 -0.03786 -0.03782 2.22346 A14 1.90473 -0.00104 0.00000 0.00231 0.00218 1.90691 A15 1.87396 -0.00033 0.00000 -0.00527 -0.00520 1.86876 A16 1.98578 0.00117 0.00000 0.02804 0.02798 2.01376 A17 1.53373 0.00095 0.00000 0.01017 0.00981 1.54354 A18 1.79554 0.00236 0.00000 0.01201 0.01201 1.80755 A19 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A20 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A21 1.71559 0.00006 0.00000 0.01322 0.01331 1.72889 A22 1.64939 0.00032 0.00000 -0.00904 -0.00912 1.64027 A23 1.70542 0.00112 0.00000 0.00248 0.00251 1.70793 A24 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02440 A25 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A26 2.10052 -0.00011 0.00000 0.00308 0.00314 2.10366 A27 1.71554 0.00007 0.00000 0.01321 0.01330 1.72884 A28 1.64953 0.00032 0.00000 -0.00915 -0.00923 1.64030 A29 1.70556 0.00112 0.00000 0.00236 0.00239 1.70795 A30 2.02029 -0.00020 0.00000 0.00409 0.00412 2.02441 A31 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A32 2.10047 -0.00011 0.00000 0.00312 0.00318 2.10365 A33 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A34 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A35 1.88200 0.00060 0.00000 0.00300 0.00303 1.88503 A36 1.93630 0.00054 0.00000 0.00178 0.00178 1.93807 A37 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83822 A38 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A39 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96857 A40 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A41 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A42 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A43 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A44 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A45 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A46 2.06507 -0.00011 0.00000 0.00316 0.00310 2.06816 A47 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09117 A48 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A49 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A50 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 D1 1.94130 0.00147 0.00000 0.06290 0.06288 2.00419 D2 -2.19291 -0.00124 0.00000 0.02878 0.02875 -2.16416 D3 -0.13267 -0.00015 0.00000 0.05048 0.05048 -0.08219 D4 -1.94137 -0.00147 0.00000 -0.06283 -0.06281 -2.00418 D5 2.19286 0.00124 0.00000 -0.02873 -0.02869 2.16416 D6 0.13262 0.00015 0.00000 -0.05043 -0.05042 0.08220 D7 -2.56845 0.00234 0.00000 0.00304 0.00305 -2.56539 D8 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D9 1.93435 0.00208 0.00000 0.01248 0.01244 1.94679 D10 0.00034 0.00000 0.00000 -0.00038 -0.00037 -0.00003 D11 2.56871 -0.00234 0.00000 -0.00333 -0.00334 2.56537 D12 -1.78004 -0.00026 0.00000 0.00906 0.00902 -1.77103 D13 1.78035 0.00026 0.00000 -0.00944 -0.00938 1.77097 D14 -1.93447 -0.00208 0.00000 -0.01239 -0.01235 -1.94682 D15 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D16 -0.08312 -0.00001 0.00000 0.03185 0.03174 -0.05137 D17 -2.75058 0.00276 0.00000 0.05700 0.05727 -2.69331 D18 1.90288 0.00032 0.00000 0.03269 0.03267 1.93555 D19 3.11892 -0.00031 0.00000 -0.00891 -0.00889 3.11002 D20 -1.12451 -0.00043 0.00000 -0.00445 -0.00446 -1.12897 D21 0.99566 -0.00027 0.00000 -0.00273 -0.00269 0.99297 D22 1.11049 -0.00007 0.00000 -0.01484 -0.01468 1.09581 D23 -3.13294 -0.00019 0.00000 -0.01037 -0.01024 3.14000 D24 -1.01277 -0.00004 0.00000 -0.00865 -0.00848 -1.02125 D25 -0.87769 -0.00164 0.00000 -0.04677 -0.04678 -0.92447 D26 1.16206 -0.00176 0.00000 -0.04230 -0.04235 1.11972 D27 -3.00095 -0.00161 0.00000 -0.04058 -0.04058 -3.04153 D28 0.08325 0.00001 0.00000 -0.03199 -0.03189 0.05136 D29 2.75034 -0.00275 0.00000 -0.05675 -0.05701 2.69333 D30 -1.90284 -0.00032 0.00000 -0.03272 -0.03269 -1.93553 D31 -3.11888 0.00031 0.00000 0.00892 0.00890 -3.10998 D32 1.12455 0.00043 0.00000 0.00445 0.00446 1.12901 D33 -0.99562 0.00027 0.00000 0.00273 0.00270 -0.99293 D34 0.87774 0.00164 0.00000 0.04676 0.04677 0.92451 D35 -1.16202 0.00176 0.00000 0.04229 0.04233 -1.11969 D36 3.00099 0.00161 0.00000 0.04057 0.04057 3.04156 D37 -1.11045 0.00007 0.00000 0.01484 0.01468 -1.09578 D38 3.13297 0.00020 0.00000 0.01037 0.01024 -3.13997 D39 1.01280 0.00004 0.00000 0.00865 0.00848 1.02128 D40 -0.97514 0.00039 0.00000 0.01208 0.01205 -0.96309 D41 1.20484 0.00033 0.00000 0.01013 0.01007 1.21491 D42 -2.97641 0.00052 0.00000 0.01309 0.01306 -2.96335 D43 0.79568 0.00059 0.00000 0.02307 0.02309 0.81877 D44 2.97566 0.00053 0.00000 0.02112 0.02111 2.99677 D45 -1.20559 0.00072 0.00000 0.02409 0.02410 -1.18149 D46 -2.74947 -0.00111 0.00000 0.01409 0.01409 -2.73538 D47 -0.56950 -0.00117 0.00000 0.01214 0.01212 -0.55738 D48 1.53245 -0.00098 0.00000 0.01511 0.01510 1.54755 D49 1.77967 -0.00043 0.00000 -0.03393 -0.03387 1.74580 D50 -1.14259 0.00029 0.00000 -0.00346 -0.00338 -1.14597 D51 -0.03845 -0.00112 0.00000 -0.04839 -0.04834 -0.08679 D52 -2.96071 -0.00040 0.00000 -0.01792 -0.01785 -2.97856 D53 -2.76075 0.00062 0.00000 -0.04236 -0.04237 -2.80312 D54 0.60018 0.00134 0.00000 -0.01189 -0.01188 0.58829 D55 -1.20481 -0.00033 0.00000 -0.01008 -0.01003 -1.21484 D56 0.97517 -0.00039 0.00000 -0.01203 -0.01200 0.96317 D57 2.97645 -0.00051 0.00000 -0.01305 -0.01301 2.96344 D58 -2.97564 -0.00053 0.00000 -0.02102 -0.02101 -2.99665 D59 -0.79566 -0.00059 0.00000 -0.02297 -0.02298 -0.81864 D60 1.20562 -0.00072 0.00000 -0.02399 -0.02400 1.18162 D61 0.56977 0.00117 0.00000 -0.01229 -0.01227 0.55750 D62 2.74975 0.00111 0.00000 -0.01424 -0.01424 2.73551 D63 -1.53216 0.00098 0.00000 -0.01526 -0.01525 -1.54742 D64 1.14267 -0.00029 0.00000 0.00342 0.00334 1.14601 D65 -1.77954 0.00043 0.00000 0.03385 0.03378 -1.74576 D66 2.96081 0.00040 0.00000 0.01781 0.01774 2.97855 D67 0.03860 0.00112 0.00000 0.04823 0.04818 0.08678 D68 -0.60033 -0.00134 0.00000 0.01204 0.01203 -0.58831 D69 2.76064 -0.00062 0.00000 0.04246 0.04247 2.80311 D70 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00008 D71 -2.17707 0.00068 0.00000 0.00616 0.00618 -2.17089 D72 2.08975 0.00050 0.00000 0.00445 0.00446 2.09420 D73 2.17675 -0.00067 0.00000 -0.00602 -0.00604 2.17071 D74 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D75 -2.01653 -0.00017 0.00000 -0.00164 -0.00166 -2.01819 D76 -2.09008 -0.00050 0.00000 -0.00429 -0.00430 -2.09438 D77 2.01618 0.00017 0.00000 0.00180 0.00181 2.01800 D78 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00010 D79 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D80 2.92326 -0.00073 0.00000 -0.03068 -0.03073 2.89252 D81 -2.92319 0.00073 0.00000 0.03057 0.03063 -2.89256 D82 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217480 0.001800 NO RMS Displacement 0.035025 0.001200 NO Predicted change in Energy=-9.748028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486540 -0.000189 0.242089 2 6 0 -0.701433 -0.690960 -0.956632 3 6 0 -0.701527 0.691102 -0.956466 4 1 0 -2.453661 -0.000320 1.338806 5 1 0 -0.339228 1.347326 -1.734466 6 1 0 -3.530019 -0.000214 -0.105280 7 8 0 -1.813467 1.149093 -0.261187 8 8 0 -1.813321 -1.149261 -0.261467 9 1 0 -0.339065 -1.346940 -1.734807 10 6 0 1.065725 -1.365623 0.348011 11 1 0 0.923639 -2.443286 0.285106 12 6 0 1.065496 1.365640 0.348386 13 1 0 0.923206 2.443291 0.285752 14 6 0 2.110438 -0.778701 -0.578381 15 1 0 1.982173 -1.172906 -1.595428 16 6 0 2.110346 0.779146 -0.578119 17 1 0 1.982132 1.173675 -1.595045 18 6 0 0.706046 -0.705735 1.509558 19 1 0 0.213483 -1.246580 2.314188 20 6 0 0.705916 0.705381 1.509747 21 1 0 0.213237 1.245918 2.314514 22 1 0 3.095446 1.138031 -0.249512 23 1 0 3.095610 -1.137584 -0.249991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258474 0.000000 3 C 2.258471 1.382062 0.000000 4 H 1.097209 2.969229 2.969228 0.000000 5 H 3.214579 2.211522 1.080358 3.966356 0.000000 6 H 1.099779 3.033617 3.033613 1.801091 3.827697 7 O 1.423785 2.259659 1.389093 2.071467 2.093616 8 O 1.423783 1.389097 2.259657 2.071467 3.252018 9 H 3.214576 1.080359 2.211517 3.966358 2.694266 10 C 3.807127 2.297849 3.009146 3.902795 3.697391 11 H 4.195222 2.693216 3.742599 4.299363 4.476856 12 C 3.807065 3.009105 2.297827 3.902723 2.512341 13 H 4.195100 3.742525 2.693145 4.299231 2.622244 14 C 4.734074 2.838554 3.195374 5.011236 3.443455 15 H 4.972034 2.800370 3.329420 5.446220 3.429256 16 C 4.734075 3.195400 2.838578 5.011220 2.767739 17 H 4.972127 3.329557 2.800479 5.446284 2.332017 18 C 3.506690 2.839596 3.164441 3.241993 3.978863 19 H 3.624529 3.441518 3.910120 3.101322 4.839984 20 C 3.506645 3.164399 2.839596 3.241938 3.468334 21 H 3.624434 3.910053 3.441500 3.101204 4.087755 22 H 5.718022 4.273349 3.887998 5.883127 3.747783 23 H 5.718060 3.887974 4.273341 5.883201 4.491832 6 7 8 9 10 6 H 0.000000 7 O 2.071658 0.000000 8 O 2.071655 2.298355 0.000000 9 H 3.827691 3.252014 2.093618 0.000000 10 C 4.815671 3.871004 2.950794 2.512353 0.000000 11 H 5.094710 4.549217 3.076393 2.622297 1.088807 12 C 4.815613 2.950745 3.870948 3.697374 2.731263 13 H 5.094589 3.076275 4.549116 4.476811 3.812088 14 C 5.713547 4.383381 3.953939 2.767721 1.514630 15 H 5.829238 4.645294 4.023156 2.331922 2.157307 16 C 5.713554 3.953937 4.383399 3.443513 2.559098 17 H 5.829342 4.023226 4.645420 3.429430 3.326155 18 C 4.587996 3.594978 3.111343 3.468329 1.383478 19 H 4.628290 4.059598 3.278934 4.087755 2.146239 20 C 4.587954 3.111331 3.594920 3.978836 2.401697 21 H 4.628198 3.278893 4.059495 4.839933 3.378464 22 H 6.724076 4.908939 5.415519 4.491887 3.277969 23 H 6.724100 5.415538 4.908958 3.747733 2.128389 11 12 13 14 15 11 H 0.000000 12 C 3.812092 0.000000 13 H 4.886576 1.088807 0.000000 14 C 2.219221 2.559102 3.540830 0.000000 15 H 2.504150 3.326098 4.211547 1.098286 0.000000 16 C 3.540833 1.514629 2.219224 1.557847 2.204961 17 H 4.211624 2.157313 2.504126 2.204958 2.346580 18 C 2.136753 2.401690 3.385442 2.517366 3.389349 19 H 2.460407 3.378461 4.270059 3.490603 4.291712 20 C 3.385447 1.383474 2.136752 2.921551 3.846934 21 H 4.270058 2.146238 2.460413 4.008403 4.926204 22 H 4.222368 2.128376 2.590142 2.179967 2.896773 23 H 2.590105 3.278041 4.222443 1.098727 1.746765 16 17 18 19 20 16 C 0.000000 17 H 1.098285 0.000000 18 C 2.921528 3.846964 0.000000 19 H 4.008378 4.926242 1.087457 0.000000 20 C 2.517350 3.389360 1.411115 2.167895 0.000000 21 H 3.490591 4.291720 2.167894 2.492498 1.087457 22 H 1.098728 1.746769 3.493283 4.534825 2.998672 23 H 2.179970 2.896709 2.998753 3.859216 3.493399 21 22 23 21 H 0.000000 22 H 3.859144 0.000000 23 H 4.534958 2.275615 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473608 -0.000012 0.346776 2 6 0 -0.743346 -0.691025 -0.929703 3 6 0 -0.743360 0.691037 -0.929698 4 1 0 -2.392218 -0.000016 1.440962 5 1 0 -0.415819 1.347149 -1.723051 6 1 0 -3.531441 -0.000018 0.045935 7 8 0 -1.823412 1.149173 -0.185937 8 8 0 -1.823398 -1.149181 -0.185949 9 1 0 -0.415813 -1.347117 -1.723076 10 6 0 1.079793 -1.365637 0.295522 11 1 0 0.935005 -2.443299 0.239096 12 6 0 1.079722 1.365626 0.295581 13 1 0 0.934856 2.443278 0.239178 14 6 0 2.082507 -0.778883 -0.676275 15 1 0 1.909329 -1.173200 -1.686601 16 6 0 2.082508 0.778964 -0.676195 17 1 0 1.909427 1.173381 -1.686497 18 6 0 0.771914 -0.705592 1.471772 19 1 0 0.315422 -1.246315 2.297481 20 6 0 0.771866 0.705523 1.471798 21 1 0 0.315320 1.246183 2.297520 22 1 0 3.081206 1.137830 -0.391556 23 1 0 3.081230 -1.137785 -0.391771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281994 1.0116600 0.9431974 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 650.1570198520 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000042 -0.008542 0.000017 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149180 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 -0.000492352 0.000000502 0.000082407 2 6 0.000664754 -0.001226831 0.000486959 3 6 0.000668809 0.001224817 0.000490766 4 1 -0.000191630 0.000000034 -0.000208389 5 1 -0.000239898 -0.000255113 -0.000524840 6 1 -0.000063447 0.000000202 -0.000240761 7 8 -0.000624837 -0.000157277 0.000094673 8 8 -0.000621837 0.000156969 0.000094777 9 1 -0.000239800 0.000255019 -0.000524003 10 6 -0.000535487 0.000005363 -0.000932260 11 1 0.000219326 -0.000046108 0.000260428 12 6 -0.000536346 -0.000002116 -0.000935794 13 1 0.000220763 0.000046496 0.000261470 14 6 0.000500711 -0.000109722 0.000202423 15 1 -0.000090362 0.000019488 0.000022660 16 6 0.000502742 0.000109524 0.000202543 17 1 -0.000090871 -0.000019353 0.000022727 18 6 0.000394196 0.000457950 0.000592680 19 1 0.000031003 0.000000552 0.000052799 20 6 0.000393043 -0.000459835 0.000596017 21 1 0.000031374 -0.000000602 0.000052787 22 1 0.000050019 0.000021801 -0.000075401 23 1 0.000050125 -0.000021761 -0.000074667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226831 RMS 0.000400182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850998 RMS 0.000235554 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 0.01598 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 --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 -0.56207 -0.56207 -0.17465 0.17458 0.15436 D29 R5 D54 D68 D47 1 -0.15431 0.12449 0.11765 -0.11763 -0.11195 RFO step: Lambda0=7.318476230D-06 Lambda=-1.89289066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395086 RMS(Int)= 0.00047451 Iteration 2 RMS(Cart)= 0.00056875 RMS(Int)= 0.00011874 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R3 2.69056 0.00007 0.00000 -0.00004 -0.00006 2.69051 R4 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.62501 0.00072 0.00000 0.00071 0.00072 2.62573 R7 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R8 4.34231 0.00051 0.00000 0.02161 0.02160 4.36391 R9 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R10 2.62501 0.00072 0.00000 0.00078 0.00079 2.62580 R11 4.34226 0.00051 0.00000 0.02105 0.02104 4.36330 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 2.86224 0.00019 0.00000 0.00062 0.00065 2.86289 R14 2.61440 0.00051 0.00000 -0.00038 -0.00041 2.61399 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R17 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61402 R18 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R22 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R23 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R24 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R25 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91530 A3 1.91692 0.00009 0.00000 -0.00182 -0.00165 1.91526 A4 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A5 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A8 2.22345 -0.00006 0.00000 -0.00595 -0.00588 2.21757 A9 1.86878 -0.00012 0.00000 -0.00124 -0.00123 1.86755 A10 2.01376 0.00004 0.00000 0.00361 0.00371 2.01747 A11 1.80758 0.00078 0.00000 0.00151 0.00163 1.80921 A12 1.54353 -0.00001 0.00000 0.00354 0.00351 1.54704 A13 2.22346 -0.00006 0.00000 -0.00606 -0.00600 2.21746 A14 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90696 A15 1.86876 -0.00012 0.00000 -0.00107 -0.00106 1.86769 A16 2.01376 0.00004 0.00000 0.00355 0.00366 2.01742 A17 1.54354 -0.00001 0.00000 0.00373 0.00370 1.54723 A18 1.80755 0.00078 0.00000 0.00154 0.00166 1.80921 A19 1.86419 0.00037 0.00000 0.00224 0.00143 1.86561 A20 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A21 1.72889 -0.00001 0.00000 0.00566 0.00567 1.73457 A22 1.64027 -0.00002 0.00000 -0.00105 -0.00109 1.63917 A23 1.70793 0.00034 0.00000 -0.00031 -0.00028 1.70765 A24 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02421 A25 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A26 2.10366 -0.00013 0.00000 0.00026 0.00025 2.10391 A27 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73454 A28 1.64030 -0.00002 0.00000 -0.00096 -0.00100 1.63930 A29 1.70795 0.00034 0.00000 -0.00019 -0.00016 1.70779 A30 2.02441 0.00000 0.00000 -0.00025 -0.00022 2.02419 A31 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A32 2.10365 -0.00013 0.00000 0.00020 0.00020 2.10385 A33 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A34 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A35 1.88503 0.00007 0.00000 0.00082 0.00082 1.88585 A36 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A37 1.83822 0.00000 0.00000 -0.00004 -0.00004 1.83819 A38 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A39 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A40 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A41 1.88501 0.00007 0.00000 0.00082 0.00082 1.88583 A42 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A43 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90481 A44 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83820 A45 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A46 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A47 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A48 2.06816 0.00000 0.00000 0.00064 0.00065 2.06881 A49 2.09643 0.00003 0.00000 0.00035 0.00034 2.09678 A50 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 D1 2.00419 0.00016 0.00000 0.06478 0.06468 2.06887 D2 -2.16416 0.00022 0.00000 0.06452 0.06461 -2.09955 D3 -0.08219 0.00009 0.00000 0.06707 0.06706 -0.01513 D4 -2.00418 -0.00016 0.00000 -0.06489 -0.06480 -2.06898 D5 2.16416 -0.00022 0.00000 -0.06460 -0.06470 2.09947 D6 0.08220 -0.00009 0.00000 -0.06716 -0.06715 0.01505 D7 -2.56539 0.00058 0.00000 0.00249 0.00253 -2.56287 D8 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D9 1.94679 0.00071 0.00000 0.00122 0.00127 1.94806 D10 -0.00003 0.00000 0.00000 0.00028 0.00028 0.00025 D11 2.56537 -0.00058 0.00000 -0.00237 -0.00240 2.56297 D12 -1.77103 0.00014 0.00000 -0.00099 -0.00098 -1.77201 D13 1.77097 -0.00014 0.00000 0.00121 0.00120 1.77217 D14 -1.94682 -0.00071 0.00000 -0.00144 -0.00148 -1.94830 D15 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D16 -0.05137 0.00006 0.00000 0.04205 0.04206 -0.00932 D17 -2.69331 0.00058 0.00000 0.04733 0.04738 -2.64593 D18 1.93555 0.00018 0.00000 0.04151 0.04150 1.97705 D19 3.11002 -0.00003 0.00000 -0.00058 -0.00063 3.10939 D20 -1.12897 -0.00003 0.00000 -0.00013 -0.00015 -1.12913 D21 0.99297 -0.00011 0.00000 -0.00013 -0.00017 0.99280 D22 1.09581 -0.00001 0.00000 -0.00111 -0.00098 1.09482 D23 3.14000 -0.00001 0.00000 -0.00066 -0.00051 3.13949 D24 -1.02125 -0.00009 0.00000 -0.00066 -0.00052 -1.02177 D25 -0.92447 -0.00012 0.00000 -0.00587 -0.00587 -0.93034 D26 1.11972 -0.00012 0.00000 -0.00542 -0.00539 1.11433 D27 -3.04153 -0.00020 0.00000 -0.00542 -0.00540 -3.04693 D28 0.05136 -0.00006 0.00000 -0.04181 -0.04182 0.00954 D29 2.69333 -0.00058 0.00000 -0.04749 -0.04754 2.64579 D30 -1.93553 -0.00018 0.00000 -0.04146 -0.04144 -1.97697 D31 -3.10998 0.00003 0.00000 0.00067 0.00073 -3.10925 D32 1.12901 0.00003 0.00000 0.00022 0.00025 1.12926 D33 -0.99293 0.00011 0.00000 0.00024 0.00028 -0.99265 D34 0.92451 0.00012 0.00000 0.00598 0.00598 0.93049 D35 -1.11969 0.00012 0.00000 0.00553 0.00550 -1.11419 D36 3.04156 0.00020 0.00000 0.00555 0.00553 3.04709 D37 -1.09578 0.00001 0.00000 0.00123 0.00110 -1.09467 D38 -3.13997 0.00001 0.00000 0.00078 0.00062 -3.13935 D39 1.02128 0.00009 0.00000 0.00080 0.00065 1.02193 D40 -0.96309 0.00016 0.00000 0.00379 0.00380 -0.95929 D41 1.21491 0.00014 0.00000 0.00169 0.00170 1.21661 D42 -2.96335 0.00016 0.00000 0.00410 0.00410 -2.95925 D43 0.81877 0.00014 0.00000 0.00959 0.00960 0.82836 D44 2.99677 0.00011 0.00000 0.00749 0.00749 3.00426 D45 -1.18149 0.00013 0.00000 0.00990 0.00990 -1.17159 D46 -2.73538 -0.00020 0.00000 0.00475 0.00475 -2.73062 D47 -0.55738 -0.00022 0.00000 0.00265 0.00265 -0.55472 D48 1.54755 -0.00020 0.00000 0.00506 0.00506 1.55260 D49 1.74580 0.00005 0.00000 0.00107 0.00109 1.74689 D50 -1.14597 0.00008 0.00000 -0.00130 -0.00126 -1.14723 D51 -0.08679 -0.00014 0.00000 -0.00492 -0.00491 -0.09170 D52 -2.97856 -0.00011 0.00000 -0.00729 -0.00727 -2.98582 D53 -2.80312 0.00020 0.00000 -0.00030 -0.00031 -2.80344 D54 0.58829 0.00023 0.00000 -0.00267 -0.00267 0.58563 D55 -1.21484 -0.00014 0.00000 -0.00163 -0.00165 -1.21648 D56 0.96317 -0.00016 0.00000 -0.00376 -0.00377 0.95941 D57 2.96344 -0.00016 0.00000 -0.00405 -0.00406 2.95938 D58 -2.99665 -0.00011 0.00000 -0.00751 -0.00752 -3.00417 D59 -0.81864 -0.00014 0.00000 -0.00964 -0.00964 -0.82828 D60 1.18162 -0.00013 0.00000 -0.00993 -0.00993 1.17169 D61 0.55750 0.00022 0.00000 -0.00241 -0.00242 0.55508 D62 2.73551 0.00020 0.00000 -0.00454 -0.00454 2.73097 D63 -1.54742 0.00020 0.00000 -0.00483 -0.00483 -1.55224 D64 1.14601 -0.00008 0.00000 0.00130 0.00127 1.14727 D65 -1.74576 -0.00005 0.00000 -0.00102 -0.00104 -1.74680 D66 2.97855 0.00011 0.00000 0.00740 0.00738 2.98592 D67 0.08678 0.00014 0.00000 0.00508 0.00507 0.09185 D68 -0.58831 -0.00023 0.00000 0.00251 0.00251 -0.58580 D69 2.80311 -0.00020 0.00000 0.00019 0.00020 2.80331 D70 -0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00021 D71 -2.17089 0.00007 0.00000 0.00217 0.00217 -2.16872 D72 2.09420 0.00007 0.00000 0.00205 0.00204 2.09625 D73 2.17071 -0.00007 0.00000 -0.00241 -0.00241 2.16831 D74 -0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00020 D75 -2.01819 0.00000 0.00000 -0.00023 -0.00024 -2.01842 D76 -2.09438 -0.00007 0.00000 -0.00231 -0.00230 -2.09668 D77 2.01800 0.00000 0.00000 -0.00001 0.00000 2.01799 D78 -0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00023 D79 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D80 2.89252 -0.00002 0.00000 0.00249 0.00248 2.89500 D81 -2.89256 0.00002 0.00000 -0.00242 -0.00240 -2.89496 D82 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178862 0.001800 NO RMS Displacement 0.023909 0.001200 NO Predicted change in Energy=-9.473417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517574 -0.000111 0.222903 2 6 0 -0.708474 -0.691092 -0.942046 3 6 0 -0.708457 0.691220 -0.941849 4 1 0 -2.548311 -0.000226 1.319529 5 1 0 -0.352065 1.342557 -1.727301 6 1 0 -3.540090 -0.000127 -0.184979 7 8 0 -1.815612 1.149494 -0.238332 8 8 0 -1.815493 -1.149587 -0.238530 9 1 0 -0.351933 -1.342301 -1.727528 10 6 0 1.079458 -1.366562 0.354031 11 1 0 0.942390 -2.445286 0.297238 12 6 0 1.079048 1.366510 0.354342 13 1 0 0.941775 2.445225 0.297857 14 6 0 2.114556 -0.778883 -0.583175 15 1 0 1.973391 -1.172009 -1.598962 16 6 0 2.114438 0.779343 -0.582879 17 1 0 1.973422 1.172824 -1.598548 18 6 0 0.729171 -0.705956 1.517782 19 1 0 0.244897 -1.246371 2.327724 20 6 0 0.728980 0.705534 1.517970 21 1 0 0.244556 1.245609 2.328047 22 1 0 3.103155 1.139583 -0.266630 23 1 0 3.103405 -1.139084 -0.267287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259957 0.000000 3 C 2.259975 1.382312 0.000000 4 H 1.097056 2.996167 2.996162 0.000000 5 H 3.208657 2.208932 1.080829 3.988700 0.000000 6 H 1.100866 3.011417 3.011471 1.801991 3.787487 7 O 1.423755 2.260249 1.389512 2.070177 2.096729 8 O 1.423775 1.389476 2.260256 2.070169 3.250976 9 H 3.208684 1.080822 2.208983 3.988708 2.684858 10 C 3.850068 2.309281 3.018346 3.994968 3.704123 11 H 4.237424 2.708943 3.754771 4.382738 4.485770 12 C 3.849755 3.018208 2.308961 3.994656 2.526241 13 H 4.237025 3.754619 2.708629 4.382321 2.644081 14 C 4.765803 2.847103 3.203007 5.095971 3.448732 15 H 4.986112 2.802717 3.331025 5.507854 3.427428 16 C 4.765750 3.203126 2.846992 5.095892 2.776788 17 H 4.986232 3.331328 2.802797 5.507929 2.335225 18 C 3.565990 2.849175 3.173115 3.358459 3.986984 19 H 3.689808 3.450890 3.918322 3.220457 4.847900 20 C 3.565844 3.173092 2.849059 3.358289 3.479402 21 H 3.689555 3.918238 3.450769 3.220143 4.100147 22 H 5.755966 4.282064 3.896837 5.979476 3.756768 23 H 5.756123 3.896975 4.281978 5.979705 4.497828 6 7 8 9 10 6 H 0.000000 7 O 2.073234 0.000000 8 O 2.073249 2.299081 0.000000 9 H 3.787510 3.251016 2.096726 0.000000 10 C 4.847464 3.881091 2.962929 2.526333 0.000000 11 H 5.128739 4.562440 3.093833 2.644150 1.088880 12 C 4.847164 2.962670 3.880799 3.703990 2.733071 13 H 5.128352 3.093477 4.562117 4.485668 3.814687 14 C 5.721892 4.391330 3.962510 2.776789 1.514975 15 H 5.811294 4.647283 4.025783 2.335094 2.156653 16 C 5.721852 3.962452 4.391322 3.448853 2.560057 17 H 5.811438 4.025855 4.647486 3.427794 3.325691 18 C 4.650181 3.605906 3.123581 3.479333 1.383263 19 H 4.710937 4.070689 3.292450 4.100058 2.146253 20 C 4.650048 3.123563 3.605705 3.986886 2.402326 21 H 4.710702 3.292391 4.070391 4.847759 3.378940 22 H 6.740795 4.918859 5.425328 4.497956 3.280447 23 H 6.740922 5.425418 4.918993 3.756723 2.129353 11 12 13 14 15 11 H 0.000000 12 C 3.814672 0.000000 13 H 4.890512 1.088881 0.000000 14 C 2.219459 2.560063 3.542105 0.000000 15 H 2.505948 3.325556 4.212664 1.098317 0.000000 16 C 3.542109 1.514986 2.219459 1.558226 2.204562 17 H 4.212808 2.156664 2.505923 2.204555 2.344833 18 C 2.135524 2.402316 3.385759 2.517663 3.388124 19 H 2.459018 3.378933 4.270115 3.491060 4.290931 20 C 3.385764 1.383281 2.135529 2.922007 3.845646 21 H 4.270114 2.146277 2.459038 4.008826 4.924952 22 H 4.223522 2.129346 2.587453 2.181293 2.897401 23 H 2.587438 3.280617 4.223660 1.098796 1.746818 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 C 2.921961 3.845710 0.000000 19 H 4.008779 4.925029 1.087463 0.000000 20 C 2.517640 3.388168 1.411490 2.167941 0.000000 21 H 3.491039 4.290970 2.167946 2.491980 1.087462 22 H 1.098793 1.746827 3.496561 4.537961 3.001651 23 H 2.181288 2.897246 3.001842 3.862209 3.496806 21 22 23 21 H 0.000000 22 H 3.862018 0.000000 23 H 4.538231 2.278667 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507096 -0.000061 0.327119 2 6 0 -0.753190 -0.691105 -0.919347 3 6 0 -0.753145 0.691207 -0.919193 4 1 0 -2.487635 -0.000144 1.424003 5 1 0 -0.433047 1.342516 -1.720145 6 1 0 -3.547200 -0.000074 -0.033561 7 8 0 -1.826952 1.149519 -0.165779 8 8 0 -1.826875 -1.149562 -0.165913 9 1 0 -0.432964 -1.342342 -1.720298 10 6 0 1.092150 -1.366565 0.293604 11 1 0 0.952612 -2.445289 0.243172 12 6 0 1.091793 1.366507 0.293852 13 1 0 0.952095 2.445223 0.243673 14 6 0 2.083300 -0.778929 -0.689989 15 1 0 1.895810 -1.172083 -1.698244 16 6 0 2.083218 0.779297 -0.689735 17 1 0 1.895893 1.172751 -1.697901 18 6 0 0.795475 -0.705919 1.472141 19 1 0 0.348751 -1.246303 2.303404 20 6 0 0.795312 0.705571 1.472295 21 1 0 0.348461 1.245677 2.303668 22 1 0 3.085372 1.139530 -0.419057 23 1 0 3.085559 -1.139137 -0.419657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294079 1.0021296 0.9342818 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 648.8476820379 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000044 -0.002195 -0.000017 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276798 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 -0.000012654 -0.000001720 0.000305546 2 6 -0.000086224 0.000198246 -0.000084118 3 6 -0.000098860 -0.000198270 -0.000091554 4 1 -0.000162833 0.000000076 -0.000376400 5 1 0.000049538 0.000072669 0.000106003 6 1 0.000007644 -0.000000168 -0.000180774 7 8 0.000058852 -0.000158117 0.000188455 8 8 0.000051314 0.000159271 0.000188262 9 1 0.000047239 -0.000072070 0.000103573 10 6 0.000050990 -0.000024162 0.000086930 11 1 -0.000001600 0.000012483 -0.000033883 12 6 0.000055722 0.000022416 0.000093871 13 1 -0.000003457 -0.000012975 -0.000035122 14 6 -0.000067085 0.000079979 -0.000035810 15 1 0.000024649 0.000015237 0.000009734 16 6 -0.000071360 -0.000079751 -0.000036320 17 1 0.000024856 -0.000015311 0.000009660 18 6 0.000113884 -0.000065539 -0.000095965 19 1 -0.000005303 -0.000015944 -0.000026668 20 6 0.000114298 0.000067659 -0.000101563 21 1 -0.000005832 0.000015965 -0.000026741 22 1 -0.000041675 -0.000015298 0.000016635 23 1 -0.000042104 0.000015323 0.000016249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376400 RMS 0.000099560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371291 RMS 0.000069745 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 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D17 1 0.56185 0.56181 0.17442 -0.17436 -0.15276 D29 R5 D54 D68 D47 1 0.15273 -0.12458 -0.11762 0.11761 0.11190 RFO step: Lambda0=2.235672366D-07 Lambda=-1.56473578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942426 RMS(Int)= 0.00175942 Iteration 2 RMS(Cart)= 0.00212160 RMS(Int)= 0.00049868 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R2 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R3 2.69051 -0.00011 0.00000 -0.00255 -0.00264 2.68787 R4 2.69054 -0.00012 0.00000 -0.00288 -0.00296 2.68758 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.62573 0.00005 0.00000 0.00032 0.00037 2.62610 R7 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R8 4.36391 0.00002 0.00000 -0.00541 -0.00545 4.35846 R9 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R10 2.62580 0.00005 0.00000 -0.00027 -0.00024 2.62556 R11 4.36330 0.00002 0.00000 -0.00064 -0.00068 4.36263 R12 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R13 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86295 R14 2.61399 -0.00015 0.00000 0.00013 0.00006 2.61404 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R16 2.86291 -0.00005 0.00000 -0.00023 -0.00012 2.86279 R17 2.61402 -0.00015 0.00000 -0.00014 -0.00022 2.61380 R18 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R21 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R22 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 R23 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R24 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R25 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91530 0.00006 0.00000 -0.00215 -0.00144 1.91386 A3 1.91526 0.00006 0.00000 -0.00183 -0.00112 1.91414 A4 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A5 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A6 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A7 1.90701 -0.00006 0.00000 -0.00092 -0.00180 1.90521 A8 2.21757 0.00009 0.00000 0.00042 0.00066 2.21822 A9 1.86755 0.00000 0.00000 0.00070 0.00072 1.86826 A10 2.01747 -0.00004 0.00000 0.00382 0.00429 2.02176 A11 1.80921 0.00018 0.00000 -0.00675 -0.00622 1.80299 A12 1.54704 -0.00014 0.00000 -0.00018 -0.00029 1.54675 A13 2.21746 0.00009 0.00000 0.00129 0.00152 2.21898 A14 1.90696 -0.00005 0.00000 -0.00052 -0.00142 1.90554 A15 1.86769 0.00000 0.00000 -0.00050 -0.00048 1.86722 A16 2.01742 -0.00004 0.00000 0.00429 0.00475 2.02217 A17 1.54723 -0.00014 0.00000 -0.00181 -0.00192 1.54531 A18 1.80921 0.00017 0.00000 -0.00687 -0.00634 1.80287 A19 1.86561 0.00011 0.00000 0.00167 -0.00179 1.86382 A20 1.86561 0.00010 0.00000 0.00173 -0.00169 1.86392 A21 1.73457 0.00000 0.00000 0.00166 0.00169 1.73625 A22 1.63917 -0.00007 0.00000 0.00269 0.00252 1.64169 A23 1.70765 0.00006 0.00000 -0.00241 -0.00229 1.70536 A24 2.02421 0.00000 0.00000 -0.00099 -0.00084 2.02337 A25 2.07730 0.00002 0.00000 -0.00016 -0.00027 2.07703 A26 2.10391 -0.00002 0.00000 0.00040 0.00036 2.10428 A27 1.73454 0.00000 0.00000 0.00172 0.00175 1.73629 A28 1.63930 -0.00007 0.00000 0.00166 0.00150 1.64080 A29 1.70779 0.00006 0.00000 -0.00352 -0.00340 1.70439 A30 2.02419 0.00000 0.00000 -0.00084 -0.00070 2.02350 A31 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07716 A32 2.10385 -0.00002 0.00000 0.00098 0.00094 2.10479 A33 1.92355 0.00002 0.00000 -0.00019 -0.00017 1.92337 A34 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A35 1.88585 -0.00002 0.00000 -0.00006 -0.00004 1.88581 A36 1.93703 -0.00001 0.00000 -0.00010 -0.00005 1.93697 A37 1.83819 0.00001 0.00000 -0.00001 -0.00001 1.83817 A38 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A39 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A40 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A41 1.88583 -0.00003 0.00000 0.00013 0.00014 1.88597 A42 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A43 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A44 1.83820 0.00001 0.00000 -0.00017 -0.00018 1.83803 A45 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A46 2.06885 0.00000 0.00000 -0.00031 -0.00023 2.06862 A47 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A48 2.06881 0.00001 0.00000 -0.00001 0.00007 2.06889 A49 2.09678 -0.00003 0.00000 0.00033 0.00029 2.09706 A50 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 D1 2.06887 0.00016 0.00000 0.13511 0.13469 2.20356 D2 -2.09955 0.00019 0.00000 0.13423 0.13461 -1.96494 D3 -0.01513 0.00011 0.00000 0.13822 0.13813 0.12300 D4 -2.06898 -0.00016 0.00000 -0.13416 -0.13374 -2.20272 D5 2.09947 -0.00019 0.00000 -0.13349 -0.13387 1.96560 D6 0.01505 -0.00010 0.00000 -0.13748 -0.13739 -0.12234 D7 -2.56287 0.00003 0.00000 -0.00944 -0.00923 -2.57210 D8 -0.00014 0.00000 0.00000 0.00125 0.00126 0.00111 D9 1.94806 0.00018 0.00000 -0.00719 -0.00697 1.94109 D10 0.00025 0.00000 0.00000 -0.00207 -0.00207 -0.00183 D11 2.56297 -0.00003 0.00000 0.00862 0.00841 2.57139 D12 -1.77201 0.00014 0.00000 0.00017 0.00018 -1.77182 D13 1.77217 -0.00015 0.00000 -0.00154 -0.00155 1.77061 D14 -1.94830 -0.00018 0.00000 0.00915 0.00893 -1.93936 D15 -0.00009 0.00000 0.00000 0.00070 0.00070 0.00061 D16 -0.00932 0.00006 0.00000 0.08516 0.08506 0.07575 D17 -2.64593 0.00005 0.00000 0.07977 0.07986 -2.56607 D18 1.97705 0.00013 0.00000 0.08227 0.08211 2.05916 D19 3.10939 0.00000 0.00000 0.00049 0.00026 3.10965 D20 -1.12913 -0.00001 0.00000 0.00034 0.00023 -1.12889 D21 0.99280 -0.00003 0.00000 0.00089 0.00073 0.99354 D22 1.09482 -0.00002 0.00000 0.00430 0.00480 1.09962 D23 3.13949 -0.00003 0.00000 0.00415 0.00477 -3.13892 D24 -1.02177 -0.00005 0.00000 0.00470 0.00528 -1.01649 D25 -0.93034 0.00004 0.00000 0.00101 0.00101 -0.92933 D26 1.11433 0.00003 0.00000 0.00086 0.00098 1.11531 D27 -3.04693 0.00001 0.00000 0.00142 0.00148 -3.04545 D28 0.00954 -0.00007 0.00000 -0.08715 -0.08704 -0.07750 D29 2.64579 -0.00005 0.00000 -0.07870 -0.07877 2.56702 D30 -1.97697 -0.00013 0.00000 -0.08300 -0.08283 -2.05980 D31 -3.10925 0.00000 0.00000 -0.00156 -0.00133 -3.11058 D32 1.12926 0.00001 0.00000 -0.00134 -0.00123 1.12802 D33 -0.99265 0.00003 0.00000 -0.00210 -0.00194 -0.99459 D34 0.93049 -0.00004 0.00000 -0.00215 -0.00214 0.92835 D35 -1.11419 -0.00003 0.00000 -0.00193 -0.00204 -1.11623 D36 3.04709 -0.00001 0.00000 -0.00269 -0.00275 3.04434 D37 -1.09467 0.00002 0.00000 -0.00547 -0.00598 -1.10066 D38 -3.13935 0.00003 0.00000 -0.00526 -0.00589 3.13795 D39 1.02193 0.00005 0.00000 -0.00601 -0.00659 1.01534 D40 -0.95929 0.00002 0.00000 -0.00144 -0.00141 -0.96069 D41 1.21661 0.00003 0.00000 -0.00170 -0.00164 1.21497 D42 -2.95925 0.00001 0.00000 -0.00130 -0.00127 -2.96052 D43 0.82836 -0.00002 0.00000 0.00163 0.00164 0.83000 D44 3.00426 -0.00001 0.00000 0.00137 0.00140 3.00567 D45 -1.17159 -0.00002 0.00000 0.00177 0.00177 -1.16982 D46 -2.73062 -0.00001 0.00000 -0.00033 -0.00033 -2.73096 D47 -0.55472 0.00000 0.00000 -0.00060 -0.00057 -0.55530 D48 1.55260 -0.00001 0.00000 -0.00020 -0.00020 1.55240 D49 1.74689 0.00003 0.00000 0.00100 0.00109 1.74798 D50 -1.14723 0.00004 0.00000 -0.00204 -0.00190 -1.14913 D51 -0.09170 -0.00001 0.00000 0.00057 0.00058 -0.09112 D52 -2.98582 0.00000 0.00000 -0.00247 -0.00241 -2.98823 D53 -2.80344 -0.00002 0.00000 0.00278 0.00274 -2.80070 D54 0.58563 0.00000 0.00000 -0.00026 -0.00025 0.58538 D55 -1.21648 -0.00003 0.00000 0.00058 0.00051 -1.21597 D56 0.95941 -0.00002 0.00000 0.00039 0.00036 0.95976 D57 2.95938 -0.00002 0.00000 0.00014 0.00012 2.95950 D58 -3.00417 0.00001 0.00000 -0.00206 -0.00210 -3.00627 D59 -0.82828 0.00002 0.00000 -0.00225 -0.00226 -0.83054 D60 1.17169 0.00002 0.00000 -0.00250 -0.00250 1.16919 D61 0.55508 0.00000 0.00000 -0.00236 -0.00239 0.55269 D62 2.73097 0.00001 0.00000 -0.00254 -0.00254 2.72843 D63 -1.55224 0.00001 0.00000 -0.00279 -0.00278 -1.55503 D64 1.14727 -0.00004 0.00000 0.00176 0.00161 1.14889 D65 -1.74680 -0.00003 0.00000 -0.00170 -0.00180 -1.74859 D66 2.98592 0.00000 0.00000 0.00162 0.00156 2.98748 D67 0.09185 0.00001 0.00000 -0.00184 -0.00185 0.09000 D68 -0.58580 0.00000 0.00000 0.00174 0.00173 -0.58407 D69 2.80331 0.00002 0.00000 -0.00172 -0.00168 2.80163 D70 -0.00021 0.00000 0.00000 0.00173 0.00173 0.00152 D71 -2.16872 -0.00003 0.00000 0.00203 0.00202 -2.16670 D72 2.09625 -0.00002 0.00000 0.00209 0.00206 2.09831 D73 2.16831 0.00003 0.00000 0.00141 0.00143 2.16973 D74 -0.00020 0.00000 0.00000 0.00171 0.00171 0.00151 D75 -2.01842 0.00000 0.00000 0.00177 0.00176 -2.01666 D76 -2.09668 0.00002 0.00000 0.00156 0.00158 -2.09510 D77 2.01799 0.00000 0.00000 0.00186 0.00187 2.01986 D78 -0.00023 0.00000 0.00000 0.00191 0.00191 0.00168 D79 0.00004 0.00000 0.00000 -0.00040 -0.00040 -0.00036 D80 2.89500 -0.00002 0.00000 0.00303 0.00298 2.89798 D81 -2.89496 0.00002 0.00000 -0.00343 -0.00338 -2.89834 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300894 0.001800 NO RMS Displacement 0.039310 0.001200 NO Predicted change in Energy=-9.006552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554180 -0.000852 0.197158 2 6 0 -0.712015 -0.690982 -0.910152 3 6 0 -0.712886 0.691319 -0.909950 4 1 0 -2.707537 -0.001333 1.282093 5 1 0 -0.368145 1.344354 -1.699546 6 1 0 -3.526739 -0.000690 -0.323153 7 8 0 -1.803321 1.146981 -0.179393 8 8 0 -1.803041 -1.147882 -0.180708 9 1 0 -0.367682 -1.342726 -1.701058 10 6 0 1.093460 -1.366032 0.356350 11 1 0 0.957241 -2.445042 0.302034 12 6 0 1.094823 1.366610 0.357257 13 1 0 0.958739 2.445642 0.303188 14 6 0 2.116786 -0.778806 -0.594031 15 1 0 1.962580 -1.172299 -1.607818 16 6 0 2.116705 0.779106 -0.594369 17 1 0 1.960932 1.172218 -1.608077 18 6 0 0.757983 -0.705583 1.524580 19 1 0 0.286193 -1.246138 2.341517 20 6 0 0.758511 0.705714 1.524842 21 1 0 0.287103 1.246259 2.342020 22 1 0 3.109778 1.139687 -0.292780 23 1 0 3.109344 -1.139220 -0.290626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257430 0.000000 3 C 2.257245 1.382301 0.000000 4 H 1.095719 3.043626 3.043592 0.000000 5 H 3.191523 2.209973 1.081094 4.021666 0.000000 6 H 1.102993 2.956982 2.956515 1.802194 3.698692 7 O 1.422358 2.258997 1.389385 2.066923 2.099893 8 O 1.422207 1.389670 2.258958 2.066996 3.252236 9 H 3.191336 1.081142 2.209606 4.021622 2.687081 10 C 3.897992 2.306396 3.016471 4.143305 3.702593 11 H 4.279619 2.707866 3.754329 4.512519 4.485810 12 C 3.900104 3.017396 2.308602 4.145423 2.524126 13 H 4.282193 3.755266 2.709923 4.515255 2.642802 14 C 4.800950 2.847765 3.204390 5.234348 3.450342 15 H 5.003135 2.805684 3.334398 5.615402 3.431361 16 C 4.801252 3.203519 2.848488 5.234836 2.777662 17 H 5.002120 3.332155 2.804986 5.614704 2.337220 18 C 3.637186 2.844122 3.168868 3.544658 3.983139 19 H 3.770508 3.446443 3.914579 3.410914 4.844481 20 C 3.638118 3.168975 2.844895 3.545748 3.474751 21 H 3.772082 3.915068 3.447207 3.412887 4.095513 22 H 5.798387 4.282359 3.898036 6.133783 3.757237 23 H 5.797355 3.897117 4.282976 6.132238 4.499570 6 7 8 9 10 6 H 0.000000 7 O 2.075569 0.000000 8 O 2.075445 2.294864 0.000000 9 H 3.698557 3.251948 2.099924 0.000000 10 C 4.865400 3.872156 2.953936 2.523571 0.000000 11 H 5.145074 4.555777 3.087850 2.642517 1.088930 12 C 4.867372 2.955583 3.874235 3.703524 2.732643 13 H 5.147462 3.090045 4.557960 4.486438 3.814425 14 C 5.703351 4.387234 3.958800 2.777787 1.515010 15 H 5.758095 4.647738 4.027051 2.338347 2.156585 16 C 5.703517 3.959058 4.387346 3.449509 2.559788 17 H 5.756846 4.026335 4.646260 3.428707 3.324785 18 C 4.719093 3.591072 3.108453 3.475315 1.383292 19 H 4.815605 4.055622 3.276610 4.096253 2.146379 20 C 4.719900 3.108394 3.592530 3.983824 2.402020 21 H 4.816992 3.276774 4.057680 4.845416 3.378929 22 H 6.733850 4.914412 5.420454 4.498705 3.281088 23 H 6.733121 5.419720 4.913623 3.757719 2.129275 11 12 13 14 15 11 H 0.000000 12 C 3.814534 0.000000 13 H 4.890685 1.088923 0.000000 14 C 2.218968 2.559720 3.541630 0.000000 15 H 2.505616 3.325745 4.212973 1.098353 0.000000 16 C 3.541613 1.514925 2.218972 1.557912 2.204272 17 H 4.211945 2.156495 2.505780 2.204330 2.344517 18 C 2.135425 2.402101 3.385605 2.517979 3.388332 19 H 2.459099 3.378997 4.270404 3.490976 4.291034 20 C 3.385560 1.383165 2.135388 2.922043 3.845813 21 H 4.270401 2.146201 2.458953 4.008618 4.925227 22 H 4.223446 2.129339 2.586052 2.181146 2.896664 23 H 2.586110 3.279822 4.222435 1.098692 1.746756 16 17 18 19 20 16 C 0.000000 17 H 1.098365 0.000000 18 C 2.922391 3.845356 0.000000 19 H 4.008967 4.924681 1.087277 0.000000 20 C 2.518161 3.388012 1.411297 2.167895 0.000000 21 H 3.491139 4.290740 2.167861 2.492397 1.087287 22 H 1.098712 1.746686 3.498393 4.539197 3.003421 23 H 2.181185 2.897805 3.001984 3.861320 3.496588 21 22 23 21 H 0.000000 22 H 3.862773 0.000000 23 H 4.537221 2.278908 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552084 0.000396 0.276377 2 6 0 -0.755854 -0.691477 -0.902970 3 6 0 -0.756199 0.690824 -0.903988 4 1 0 -2.662003 0.000945 1.366569 5 1 0 -0.443014 1.343013 -1.707311 6 1 0 -3.544640 0.000491 -0.204691 7 8 0 -1.816428 1.147584 -0.130893 8 8 0 -1.817058 -1.147279 -0.130135 9 1 0 -0.443616 -1.344068 -1.706400 10 6 0 1.098493 -1.366136 0.291054 11 1 0 0.959811 -2.445138 0.243199 12 6 0 1.100913 1.366506 0.289424 13 1 0 0.963182 2.445545 0.239851 14 6 0 2.083280 -0.780177 -0.699958 15 1 0 1.888575 -1.174512 -1.706422 16 6 0 2.083767 0.777734 -0.701707 17 1 0 1.887793 1.170004 -1.708745 18 6 0 0.810172 -0.704507 1.471145 19 1 0 0.371171 -1.244140 2.306757 20 6 0 0.811237 0.706790 1.470105 21 1 0 0.373032 1.248256 2.304960 22 1 0 3.088223 1.138177 -0.440334 23 1 0 3.087025 -1.140727 -0.436094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399478 0.9975062 0.9284133 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 648.5646048776 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000518 0.000160 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424187 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000053593 0.000021198 0.000165965 2 6 0.000064393 -0.000041958 -0.000617092 3 6 0.000180398 0.000040095 -0.000562943 4 1 0.000088499 -0.000003190 -0.000217049 5 1 0.000185546 -0.000020096 0.000072748 6 1 0.000221441 0.000003829 -0.000313918 7 8 -0.000223101 0.000460349 0.000786798 8 8 -0.000138607 -0.000477895 0.000789752 9 1 0.000202362 0.000014983 0.000090292 10 6 0.000039841 -0.000042683 0.000165044 11 1 -0.000044001 0.000014579 -0.000017505 12 6 -0.000001510 0.000058726 0.000118267 13 1 -0.000027443 -0.000010731 -0.000007013 14 6 -0.000224350 0.000069458 -0.000067887 15 1 -0.000007501 0.000021330 0.000005193 16 6 -0.000188944 -0.000074479 -0.000064957 17 1 -0.000008593 -0.000021576 0.000006442 18 6 0.000103899 -0.000193883 -0.000158607 19 1 -0.000136775 0.000004778 -0.000062466 20 6 0.000111066 0.000180628 -0.000116373 21 1 -0.000131339 -0.000003918 -0.000061158 22 1 -0.000007774 0.000024152 0.000032475 23 1 -0.000003915 -0.000023695 0.000033993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789752 RMS 0.000213650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463034 RMS 0.000106772 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 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 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 0.07204 0.07504 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09507 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39099 Eigenvalues --- 0.41533 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 0.56174 0.56171 0.17479 -0.17478 -0.15241 D29 R5 D68 D54 D61 1 0.15230 -0.12434 0.11767 -0.11766 -0.11196 RFO step: Lambda0=5.399804236D-09 Lambda=-4.52021462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05909191 RMS(Int)= 0.03273676 Iteration 2 RMS(Cart)= 0.04435484 RMS(Int)= 0.00458701 Iteration 3 RMS(Cart)= 0.00273540 RMS(Int)= 0.00388645 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388645 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 R2 2.08435 -0.00005 0.00000 0.00946 0.00946 2.09382 R3 2.68787 0.00005 0.00000 -0.00639 -0.00688 2.68098 R4 2.68758 0.00008 0.00000 -0.00356 -0.00437 2.68322 R5 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R6 2.62610 0.00041 0.00000 0.00466 0.00472 2.63082 R7 2.04306 -0.00001 0.00000 0.00088 0.00088 2.04394 R8 4.35846 -0.00028 0.00000 -0.00170 -0.00211 4.35634 R9 2.04297 -0.00001 0.00000 0.00171 0.00171 2.04468 R10 2.62556 0.00046 0.00000 0.00966 0.01011 2.63567 R11 4.36263 -0.00028 0.00000 -0.03920 -0.03957 4.32306 R12 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R13 2.86295 -0.00010 0.00000 -0.00156 -0.00068 2.86228 R14 2.61404 -0.00017 0.00000 -0.00233 -0.00279 2.61126 R15 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R16 2.86279 -0.00009 0.00000 -0.00006 0.00084 2.86363 R17 2.61380 -0.00014 0.00000 -0.00007 -0.00054 2.61327 R18 2.07559 -0.00001 0.00000 0.00026 0.00026 2.07585 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R20 2.07623 0.00001 0.00000 0.00030 0.00030 2.07653 R21 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R22 2.07626 0.00001 0.00000 -0.00005 -0.00005 2.07622 R23 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05390 R24 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R25 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05375 A1 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 A2 1.91386 -0.00014 0.00000 -0.00459 0.00143 1.91529 A3 1.91414 -0.00014 0.00000 -0.00736 -0.00133 1.91281 A4 1.91821 -0.00018 0.00000 0.00558 0.01009 1.92830 A5 1.91822 -0.00017 0.00000 0.00553 0.01007 1.92829 A6 1.87728 0.00041 0.00000 -0.00750 -0.02901 1.84827 A7 1.90521 0.00006 0.00000 -0.00363 -0.01090 1.89431 A8 2.21822 -0.00001 0.00000 0.00728 0.00859 2.22682 A9 1.86826 0.00001 0.00000 -0.00384 -0.00352 1.86475 A10 2.02176 0.00005 0.00000 0.02023 0.02368 2.04544 A11 1.80299 -0.00020 0.00000 -0.03148 -0.02712 1.77587 A12 1.54675 -0.00002 0.00000 -0.00834 -0.00877 1.53797 A13 2.21898 -0.00001 0.00000 0.00036 0.00178 2.22077 A14 1.90554 0.00005 0.00000 -0.00699 -0.01383 1.89172 A15 1.86722 0.00001 0.00000 0.00583 0.00604 1.87326 A16 2.02217 0.00006 0.00000 0.01648 0.02012 2.04229 A17 1.54531 -0.00001 0.00000 0.00440 0.00388 1.54919 A18 1.80287 -0.00018 0.00000 -0.02958 -0.02504 1.77783 A19 1.86382 -0.00027 0.00000 -0.01830 -0.04389 1.81993 A20 1.86392 -0.00027 0.00000 -0.01919 -0.04558 1.81834 A21 1.73625 -0.00001 0.00000 0.00056 0.00086 1.73711 A22 1.64169 -0.00005 0.00000 0.00251 0.00126 1.64296 A23 1.70536 -0.00004 0.00000 -0.01567 -0.01486 1.69051 A24 2.02337 0.00003 0.00000 0.00041 0.00151 2.02488 A25 2.07703 0.00001 0.00000 -0.00012 -0.00088 2.07615 A26 2.10428 0.00000 0.00000 0.00523 0.00485 2.10912 A27 1.73629 0.00000 0.00000 0.00085 0.00113 1.73742 A28 1.64080 -0.00005 0.00000 0.00979 0.00855 1.64935 A29 1.70439 -0.00004 0.00000 -0.00711 -0.00630 1.69809 A30 2.02350 0.00004 0.00000 -0.00096 0.00014 2.02364 A31 2.07716 0.00001 0.00000 -0.00143 -0.00212 2.07504 A32 2.10479 -0.00001 0.00000 0.00108 0.00072 2.10551 A33 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92233 A34 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A35 1.88581 -0.00004 0.00000 0.00131 0.00141 1.88721 A36 1.93697 -0.00001 0.00000 0.00011 0.00037 1.93734 A37 1.83817 0.00002 0.00000 -0.00059 -0.00064 1.83753 A38 1.90514 -0.00001 0.00000 0.00044 0.00036 1.90550 A39 1.96894 0.00003 0.00000 -0.00021 -0.00049 1.96845 A40 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92234 A41 1.88597 -0.00004 0.00000 0.00014 0.00022 1.88620 A42 1.93704 -0.00001 0.00000 -0.00047 -0.00022 1.93682 A43 1.90507 0.00000 0.00000 0.00117 0.00108 1.90614 A44 1.83803 0.00001 0.00000 0.00057 0.00053 1.83856 A45 2.09718 -0.00003 0.00000 -0.00054 -0.00084 2.09634 A46 2.06862 0.00002 0.00000 0.00108 0.00172 2.07034 A47 2.09115 0.00000 0.00000 -0.00084 -0.00126 2.08989 A48 2.06889 0.00001 0.00000 -0.00128 -0.00066 2.06823 A49 2.09706 -0.00003 0.00000 0.00039 0.00009 2.09716 A50 2.09108 0.00001 0.00000 -0.00022 -0.00063 2.09045 D1 2.20356 0.00013 0.00000 0.35958 0.35585 2.55941 D2 -1.96494 0.00021 0.00000 0.37003 0.37282 -1.59212 D3 0.12300 0.00014 0.00000 0.37540 0.37328 0.49628 D4 -2.20272 -0.00014 0.00000 -0.36726 -0.36354 -2.56626 D5 1.96560 -0.00022 0.00000 -0.37591 -0.37867 1.58693 D6 -0.12234 -0.00015 0.00000 -0.38132 -0.37914 -0.50148 D7 -2.57210 -0.00021 0.00000 -0.03361 -0.03117 -2.60327 D8 0.00111 -0.00001 0.00000 -0.00999 -0.01009 -0.00897 D9 1.94109 -0.00019 0.00000 -0.04452 -0.04228 1.89881 D10 -0.00183 0.00001 0.00000 0.01730 0.01727 0.01544 D11 2.57139 0.00021 0.00000 0.04092 0.03835 2.60974 D12 -1.77182 0.00003 0.00000 0.00639 0.00616 -1.76566 D13 1.77061 -0.00001 0.00000 0.00634 0.00654 1.77715 D14 -1.93936 0.00018 0.00000 0.02996 0.02762 -1.91174 D15 0.00061 0.00000 0.00000 -0.00457 -0.00458 -0.00396 D16 0.07575 0.00008 0.00000 0.24372 0.23994 0.31569 D17 -2.56607 -0.00009 0.00000 0.20282 0.20123 -2.36484 D18 2.05916 0.00002 0.00000 0.22267 0.21915 2.27830 D19 3.10965 -0.00001 0.00000 0.00452 0.00289 3.11255 D20 -1.12889 0.00002 0.00000 0.00559 0.00488 -1.12402 D21 0.99354 0.00000 0.00000 0.00884 0.00765 1.00118 D22 1.09962 0.00001 0.00000 0.02430 0.02818 1.12781 D23 -3.13892 0.00004 0.00000 0.02538 0.03017 -3.10876 D24 -1.01649 0.00002 0.00000 0.02863 0.03294 -0.98356 D25 -0.92933 -0.00002 0.00000 0.00836 0.00809 -0.92124 D26 1.11531 0.00000 0.00000 0.00944 0.01008 1.12538 D27 -3.04545 -0.00002 0.00000 0.01268 0.01285 -3.03260 D28 -0.07750 -0.00006 0.00000 -0.22800 -0.22443 -0.30193 D29 2.56702 0.00009 0.00000 -0.21212 -0.21101 2.35601 D30 -2.05980 -0.00001 0.00000 -0.21748 -0.21417 -2.27397 D31 -3.11058 0.00000 0.00000 0.00226 0.00389 -3.10670 D32 1.12802 -0.00002 0.00000 0.00091 0.00161 1.12963 D33 -0.99459 0.00000 0.00000 -0.00098 0.00022 -0.99437 D34 0.92835 0.00002 0.00000 -0.00098 -0.00079 0.92756 D35 -1.11623 0.00000 0.00000 -0.00233 -0.00307 -1.11930 D36 3.04434 0.00002 0.00000 -0.00422 -0.00446 3.03989 D37 -1.10066 -0.00002 0.00000 -0.01648 -0.02024 -1.12090 D38 3.13795 -0.00004 0.00000 -0.01782 -0.02252 3.11543 D39 1.01534 -0.00002 0.00000 -0.01972 -0.02391 0.99143 D40 -0.96069 -0.00001 0.00000 -0.00009 0.00006 -0.96064 D41 1.21497 0.00001 0.00000 -0.00090 -0.00056 1.21441 D42 -2.96052 0.00000 0.00000 0.00048 0.00059 -2.95993 D43 0.83000 -0.00003 0.00000 0.00190 0.00195 0.83196 D44 3.00567 -0.00002 0.00000 0.00110 0.00133 3.00700 D45 -1.16982 -0.00003 0.00000 0.00248 0.00248 -1.16734 D46 -2.73096 0.00007 0.00000 0.01580 0.01587 -2.71509 D47 -0.55530 0.00008 0.00000 0.01500 0.01525 -0.54005 D48 1.55240 0.00007 0.00000 0.01638 0.01640 1.56880 D49 1.74798 -0.00005 0.00000 -0.00707 -0.00631 1.74167 D50 -1.14913 -0.00001 0.00000 -0.00558 -0.00443 -1.15355 D51 -0.09112 -0.00002 0.00000 0.00190 0.00196 -0.08916 D52 -2.98823 0.00002 0.00000 0.00338 0.00385 -2.98439 D53 -2.80070 -0.00014 0.00000 -0.01260 -0.01297 -2.81366 D54 0.58538 -0.00009 0.00000 -0.01112 -0.01108 0.57430 D55 -1.21597 0.00000 0.00000 0.00707 0.00672 -1.20925 D56 0.95976 0.00001 0.00000 0.00547 0.00530 0.96506 D57 2.95950 0.00001 0.00000 0.00565 0.00552 2.96502 D58 -3.00627 0.00001 0.00000 0.00125 0.00101 -3.00527 D59 -0.83054 0.00003 0.00000 -0.00036 -0.00041 -0.83095 D60 1.16919 0.00002 0.00000 -0.00018 -0.00019 1.16900 D61 0.55269 -0.00008 0.00000 0.00495 0.00472 0.55741 D62 2.72843 -0.00007 0.00000 0.00334 0.00330 2.73173 D63 -1.55503 -0.00007 0.00000 0.00352 0.00353 -1.55150 D64 1.14889 0.00000 0.00000 0.00705 0.00594 1.15483 D65 -1.74859 0.00005 0.00000 0.01217 0.01145 -1.73714 D66 2.98748 -0.00001 0.00000 0.00329 0.00283 2.99031 D67 0.09000 0.00003 0.00000 0.00841 0.00834 0.09834 D68 -0.58407 0.00009 0.00000 -0.00038 -0.00044 -0.58451 D69 2.80163 0.00013 0.00000 0.00473 0.00507 2.80671 D70 0.00152 0.00000 0.00000 -0.01136 -0.01135 -0.00983 D71 -2.16670 -0.00002 0.00000 -0.00940 -0.00949 -2.17619 D72 2.09831 -0.00003 0.00000 -0.01052 -0.01064 2.08767 D73 2.16973 0.00002 0.00000 -0.01285 -0.01275 2.15698 D74 0.00151 0.00000 0.00000 -0.01089 -0.01089 -0.00938 D75 -2.01666 -0.00001 0.00000 -0.01200 -0.01205 -2.02871 D76 -2.09510 0.00003 0.00000 -0.01324 -0.01310 -2.10821 D77 2.01986 0.00001 0.00000 -0.01129 -0.01124 2.00861 D78 0.00168 0.00000 0.00000 -0.01240 -0.01240 -0.01071 D79 -0.00036 0.00000 0.00000 0.00388 0.00388 0.00352 D80 2.89798 -0.00005 0.00000 -0.00113 -0.00151 2.89647 D81 -2.89834 0.00005 0.00000 0.00532 0.00570 -2.89264 D82 0.00000 0.00000 0.00000 0.00031 0.00031 0.00031 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686093 0.001800 NO RMS Displacement 0.100615 0.001200 NO Predicted change in Energy=-4.821056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609030 0.004121 0.130487 2 6 0 -0.728977 -0.691313 -0.820675 3 6 0 -0.722778 0.691607 -0.819901 4 1 0 -3.070602 0.005268 1.120029 5 1 0 -0.415668 1.345471 -1.625420 6 1 0 -3.385025 0.002280 -0.660394 7 8 0 -1.764270 1.135778 -0.005472 8 8 0 -1.764276 -1.129706 0.000360 9 1 0 -0.416925 -1.352016 -1.618150 10 6 0 1.128829 -1.368233 0.364500 11 1 0 0.990440 -2.447268 0.315791 12 6 0 1.117371 1.364135 0.361186 13 1 0 0.978049 2.443170 0.313682 14 6 0 2.111187 -0.778989 -0.626426 15 1 0 1.913433 -1.170599 -1.633509 16 6 0 2.110469 0.779879 -0.623060 17 1 0 1.921777 1.175101 -1.630393 18 6 0 0.825018 -0.707184 1.539290 19 1 0 0.376653 -1.247675 2.368829 20 6 0 0.820940 0.703408 1.539291 21 1 0 0.369894 1.241787 2.368644 22 1 0 3.111928 1.141329 -0.351870 23 1 0 3.116196 -1.140047 -0.367444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218770 0.000000 3 C 2.221221 1.382934 0.000000 4 H 1.091899 3.120058 3.121965 0.000000 5 H 3.113402 2.212298 1.081996 4.047507 0.000000 6 H 1.108000 2.749792 2.754664 1.807976 3.398900 7 O 1.418715 2.252699 1.394737 2.061870 2.118238 8 O 1.419896 1.392168 2.252716 2.061143 3.253983 9 H 3.114830 1.081606 2.215207 4.047449 2.697497 10 C 3.988698 2.305277 3.012340 4.482471 3.702626 11 H 4.358879 2.707642 3.751992 4.811838 4.486681 12 C 3.973528 3.005105 2.287664 4.467827 2.509415 13 H 4.341620 3.745088 2.691801 4.794282 2.628214 14 C 4.844236 2.848148 3.198662 5.524137 3.449104 15 H 4.994430 2.805841 3.328570 5.814227 3.428613 16 C 4.841829 3.204045 2.841447 5.521039 2.775966 17 H 5.000011 3.341503 2.807906 5.818692 2.343651 18 C 3.779334 2.825701 3.149296 3.982363 3.970904 19 H 3.935921 3.421242 3.890702 3.874652 4.827650 20 C 3.773384 3.149115 2.819395 3.975837 3.457866 21 H 3.926214 3.887949 3.415179 3.863293 4.071905 22 H 5.852800 4.281460 3.889250 6.456066 3.756000 23 H 5.859630 3.897709 4.277545 6.465353 4.498262 6 7 8 9 10 6 H 0.000000 7 O 2.083408 0.000000 8 O 2.084422 2.265492 0.000000 9 H 3.400152 3.256561 2.117629 0.000000 10 C 4.827380 3.844083 2.925671 2.514065 0.000000 11 H 5.108612 4.530988 3.069841 2.630661 1.088964 12 C 4.813506 2.913836 3.827966 3.694498 2.732393 13 H 5.093446 3.054742 4.514860 4.481224 3.814722 14 C 5.551566 4.367046 3.941456 2.775469 1.514651 15 H 5.513281 4.636312 4.024518 2.337460 2.155621 16 C 5.550361 3.939757 4.364495 3.452955 2.559936 17 H 5.520739 4.028506 4.643111 3.443255 3.328199 18 C 4.802750 3.533724 3.041591 3.453644 1.381817 19 H 4.988868 3.987694 3.194862 4.066529 2.144210 20 C 4.797951 3.042458 3.523061 3.965666 2.401379 21 H 4.981051 3.194107 3.973341 4.820937 3.377097 22 H 6.603258 4.888490 5.390643 4.502559 3.277768 23 H 6.607315 5.397162 4.894323 3.753950 2.130126 11 12 13 14 15 11 H 0.000000 12 C 3.813786 0.000000 13 H 4.890454 1.089029 0.000000 14 C 2.219684 2.560474 3.542614 0.000000 15 H 2.506306 3.322258 4.210205 1.098490 0.000000 16 C 3.542652 1.515368 2.219549 1.558872 2.205492 17 H 4.216228 2.156198 2.505603 2.205061 2.345718 18 C 2.133590 2.400782 3.383823 2.519863 3.386156 19 H 2.455753 3.376513 4.267041 3.492825 4.287930 20 C 3.384145 1.382881 2.133910 2.924476 3.843449 21 H 4.267132 2.145595 2.456836 4.010746 4.921316 22 H 4.221908 2.129871 2.586733 2.182770 2.902412 23 H 2.587369 3.285898 4.227889 1.098853 1.746565 16 17 18 19 20 16 C 0.000000 17 H 1.098419 0.000000 18 C 2.922242 3.846136 0.000000 19 H 4.008552 4.924533 1.086875 0.000000 20 C 2.518828 3.388396 1.410597 2.166160 0.000000 21 H 3.491885 4.290115 2.166438 2.489471 1.086795 22 H 1.098686 1.747060 3.496204 4.537760 3.002813 23 H 2.182416 2.895097 3.012059 3.873483 3.507443 21 22 23 21 H 0.000000 22 H 3.863941 0.000000 23 H 4.549889 2.281432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626152 -0.003108 0.128096 2 6 0 -0.765349 -0.688907 -0.866907 3 6 0 -0.762393 0.694000 -0.858952 4 1 0 -3.066344 -0.008283 1.127319 5 1 0 -0.474213 1.352830 -1.667415 6 1 0 -3.418965 -0.002723 -0.645928 7 8 0 -1.787179 1.131328 -0.019995 8 8 0 -1.781723 -1.134149 -0.026147 9 1 0 -0.468960 -1.344653 -1.674387 10 6 0 1.119097 -1.367436 0.274480 11 1 0 0.982234 -2.446540 0.223049 12 6 0 1.101134 1.364874 0.285864 13 1 0 0.958282 2.443796 0.247072 14 6 0 2.078532 -0.770588 -0.734194 15 1 0 1.860096 -1.157406 -1.738853 16 6 0 2.074215 0.788234 -0.722570 17 1 0 1.862980 1.188260 -1.723511 18 6 0 0.839056 -0.713301 1.459006 19 1 0 0.409904 -1.259235 2.295117 20 6 0 0.831657 0.697256 1.466555 21 1 0 0.397278 1.230170 2.308244 22 1 0 3.080419 1.150730 -0.471052 23 1 0 3.089725 -1.130515 -0.498780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697311 0.9967760 0.9246114 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 649.6456672120 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003000 -0.000914 -0.001192 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489935082 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.001612761 -0.000212673 0.003274160 2 6 0.003290825 -0.001534032 -0.000368127 3 6 0.001953357 0.001572556 -0.000723188 4 1 0.000706746 0.000101683 0.000673615 5 1 0.000021024 0.000049382 0.000011646 6 1 0.002264568 -0.000075557 0.000289244 7 8 -0.004191255 0.001978389 -0.001640995 8 8 -0.005215503 -0.001854775 -0.001712396 9 1 -0.000104163 0.000008911 -0.000121854 10 6 -0.000224626 -0.000297189 -0.000430481 11 1 0.000188740 0.000001729 -0.000048773 12 6 0.000115413 0.000159247 -0.000057955 13 1 0.000044983 -0.000034340 -0.000127016 14 6 -0.000046138 0.000466698 0.000002118 15 1 -0.000038559 0.000123684 0.000100044 16 6 -0.000350593 -0.000421132 -0.000004616 17 1 -0.000019083 -0.000120463 0.000084782 18 6 0.000283502 -0.000091244 0.000546017 19 1 -0.000113926 0.000005599 -0.000034468 20 6 0.000199006 0.000195435 0.000161058 21 1 -0.000162182 -0.000013697 -0.000046672 22 1 -0.000090359 -0.000017031 0.000093756 23 1 -0.000124537 0.000008820 0.000080099 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215503 RMS 0.001197939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660884 RMS 0.000558580 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 0.00022 0.00189 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18959 Eigenvalues --- 0.22673 0.25199 0.25517 0.25888 0.28334 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36916 0.38790 0.39041 Eigenvalues --- 0.41433 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D29 1 -0.56234 -0.56136 -0.17512 0.17472 -0.15567 D17 R5 D54 D68 D61 1 0.15495 0.12353 0.11778 -0.11776 0.11202 RFO step: Lambda0=9.824457821D-06 Lambda=-1.71160315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530232 RMS(Int)= 0.00369927 Iteration 2 RMS(Cart)= 0.00444775 RMS(Int)= 0.00122824 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00122823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 R2 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R3 2.68098 -0.00028 0.00000 0.00410 0.00401 2.68499 R4 2.68322 -0.00059 0.00000 0.00159 0.00137 2.68459 R5 2.61337 0.00204 0.00000 0.00147 0.00127 2.61464 R6 2.63082 0.00266 0.00000 0.00344 0.00341 2.63423 R7 2.04394 0.00005 0.00000 -0.00051 -0.00051 2.04343 R8 4.35634 -0.00020 0.00000 -0.00034 -0.00047 4.35588 R9 2.04468 0.00003 0.00000 -0.00110 -0.00110 2.04358 R10 2.63567 0.00208 0.00000 -0.00146 -0.00132 2.63435 R11 4.32306 -0.00022 0.00000 0.02600 0.02590 4.34895 R12 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R13 2.86228 -0.00015 0.00000 -0.00056 -0.00028 2.86200 R14 2.61126 0.00056 0.00000 0.00182 0.00165 2.61291 R15 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R16 2.86363 -0.00025 0.00000 -0.00183 -0.00153 2.86210 R17 2.61327 0.00030 0.00000 -0.00005 -0.00023 2.61304 R18 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R19 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R20 2.07653 -0.00010 0.00000 -0.00024 -0.00024 2.07629 R21 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R22 2.07622 -0.00006 0.00000 0.00008 0.00008 2.07630 R23 2.05390 0.00002 0.00000 0.00040 0.00040 2.05429 R24 2.66564 0.00053 0.00000 0.00267 0.00231 2.66796 R25 2.05375 0.00003 0.00000 0.00053 0.00053 2.05428 A1 1.92925 0.00120 0.00000 0.00289 0.00273 1.93198 A2 1.91529 -0.00018 0.00000 -0.00255 -0.00095 1.91434 A3 1.91281 -0.00007 0.00000 0.00037 0.00198 1.91480 A4 1.92830 -0.00161 0.00000 -0.01543 -0.01378 1.91452 A5 1.92829 -0.00168 0.00000 -0.01582 -0.01416 1.91413 A6 1.84827 0.00237 0.00000 0.03158 0.02489 1.87315 A7 1.89431 -0.00017 0.00000 0.00945 0.00713 1.90144 A8 2.22682 -0.00023 0.00000 -0.00567 -0.00521 2.22160 A9 1.86475 -0.00009 0.00000 0.00267 0.00278 1.86753 A10 2.04544 0.00012 0.00000 -0.01506 -0.01391 2.03153 A11 1.77587 0.00034 0.00000 0.01123 0.01254 1.78841 A12 1.53797 0.00033 0.00000 0.00686 0.00668 1.54465 A13 2.22077 -0.00020 0.00000 -0.00083 -0.00032 2.22045 A14 1.89172 0.00000 0.00000 0.01201 0.00984 1.90156 A15 1.87326 -0.00014 0.00000 -0.00441 -0.00436 1.86890 A16 2.04229 0.00005 0.00000 -0.01224 -0.01107 2.03122 A17 1.54919 0.00028 0.00000 -0.00183 -0.00205 1.54714 A18 1.77783 0.00016 0.00000 0.00741 0.00885 1.78668 A19 1.81993 -0.00053 0.00000 0.03644 0.02828 1.84821 A20 1.81834 -0.00057 0.00000 0.03856 0.03003 1.84838 A21 1.73711 -0.00001 0.00000 -0.00065 -0.00056 1.73655 A22 1.64296 -0.00013 0.00000 -0.00095 -0.00136 1.64159 A23 1.69051 0.00018 0.00000 0.00718 0.00745 1.69796 A24 2.02488 0.00013 0.00000 -0.00184 -0.00147 2.02341 A25 2.07615 0.00013 0.00000 0.00182 0.00156 2.07771 A26 2.10912 -0.00028 0.00000 -0.00237 -0.00247 2.10665 A27 1.73742 -0.00010 0.00000 -0.00186 -0.00178 1.73564 A28 1.64935 -0.00013 0.00000 -0.00454 -0.00494 1.64441 A29 1.69809 0.00020 0.00000 0.00136 0.00164 1.69973 A30 2.02364 0.00012 0.00000 -0.00045 -0.00010 2.02354 A31 2.07504 0.00012 0.00000 0.00273 0.00249 2.07753 A32 2.10551 -0.00023 0.00000 -0.00024 -0.00035 2.10516 A33 1.92233 -0.00004 0.00000 0.00022 0.00025 1.92258 A34 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A35 1.88721 -0.00013 0.00000 -0.00127 -0.00124 1.88598 A36 1.93734 -0.00008 0.00000 -0.00073 -0.00064 1.93671 A37 1.83753 0.00008 0.00000 0.00055 0.00054 1.83807 A38 1.90550 -0.00006 0.00000 0.00007 0.00005 1.90555 A39 1.96845 0.00029 0.00000 0.00122 0.00113 1.96958 A40 1.92234 -0.00004 0.00000 0.00079 0.00082 1.92315 A41 1.88620 -0.00016 0.00000 -0.00109 -0.00106 1.88513 A42 1.93682 -0.00010 0.00000 -0.00037 -0.00029 1.93653 A43 1.90614 -0.00009 0.00000 -0.00061 -0.00064 1.90550 A44 1.83856 0.00009 0.00000 -0.00007 -0.00008 1.83847 A45 2.09634 0.00000 0.00000 0.00017 0.00007 2.09642 A46 2.07034 -0.00004 0.00000 -0.00125 -0.00104 2.06930 A47 2.08989 0.00003 0.00000 0.00035 0.00021 2.09010 A48 2.06823 0.00006 0.00000 0.00048 0.00068 2.06890 A49 2.09716 -0.00003 0.00000 -0.00032 -0.00042 2.09674 A50 2.09045 -0.00002 0.00000 -0.00023 -0.00037 2.09009 D1 2.55941 -0.00022 0.00000 -0.18511 -0.18612 2.37328 D2 -1.59212 0.00011 0.00000 -0.19334 -0.19231 -1.78443 D3 0.49628 -0.00137 0.00000 -0.20191 -0.20220 0.29408 D4 -2.56626 0.00042 0.00000 0.19187 0.19286 -2.37340 D5 1.58693 0.00006 0.00000 0.19836 0.19734 1.78426 D6 -0.50148 0.00149 0.00000 0.20667 0.20699 -0.29449 D7 -2.60327 0.00043 0.00000 0.01360 0.01428 -2.58899 D8 -0.00897 0.00016 0.00000 0.00838 0.00832 -0.00065 D9 1.89881 0.00027 0.00000 0.02019 0.02085 1.91966 D10 0.01544 -0.00010 0.00000 -0.01342 -0.01344 0.00200 D11 2.60974 -0.00038 0.00000 -0.01864 -0.01940 2.59034 D12 -1.76566 -0.00027 0.00000 -0.00683 -0.00686 -1.77253 D13 1.77715 0.00016 0.00000 -0.00456 -0.00455 1.77260 D14 -1.91174 -0.00012 0.00000 -0.00978 -0.01051 -1.92225 D15 -0.00396 -0.00001 0.00000 0.00203 0.00203 -0.00193 D16 0.31569 -0.00145 0.00000 -0.13144 -0.13242 0.18327 D17 -2.36484 -0.00087 0.00000 -0.10983 -0.11017 -2.47501 D18 2.27830 -0.00146 0.00000 -0.11999 -0.12088 2.15742 D19 3.11255 0.00011 0.00000 0.00069 0.00015 3.11270 D20 -1.12402 0.00021 0.00000 -0.00152 -0.00177 -1.12578 D21 1.00118 -0.00007 0.00000 -0.00296 -0.00335 0.99783 D22 1.12781 0.00018 0.00000 -0.01545 -0.01418 1.11363 D23 -3.10876 0.00028 0.00000 -0.01766 -0.01609 -3.12485 D24 -0.98356 0.00000 0.00000 -0.01911 -0.01768 -1.00123 D25 -0.92124 -0.00004 0.00000 -0.00231 -0.00238 -0.92362 D26 1.12538 0.00006 0.00000 -0.00453 -0.00430 1.12109 D27 -3.03260 -0.00022 0.00000 -0.00597 -0.00588 -3.03848 D28 -0.30193 0.00124 0.00000 0.11887 0.11973 -0.18220 D29 2.35601 0.00091 0.00000 0.11732 0.11741 2.47343 D30 -2.27397 0.00133 0.00000 0.11603 0.11684 -2.15714 D31 -3.10670 -0.00012 0.00000 -0.00339 -0.00285 -3.10955 D32 1.12963 -0.00020 0.00000 -0.00155 -0.00131 1.12832 D33 -0.99437 0.00003 0.00000 -0.00063 -0.00025 -0.99462 D34 0.92756 0.00002 0.00000 -0.00081 -0.00077 0.92678 D35 -1.11930 -0.00005 0.00000 0.00103 0.00076 -1.11854 D36 3.03989 0.00017 0.00000 0.00194 0.00183 3.04171 D37 -1.12090 -0.00011 0.00000 0.01153 0.01032 -1.11058 D38 3.11543 -0.00018 0.00000 0.01337 0.01185 3.12728 D39 0.99143 0.00005 0.00000 0.01428 0.01292 1.00435 D40 -0.96064 0.00008 0.00000 0.00231 0.00237 -0.95827 D41 1.21441 0.00010 0.00000 0.00233 0.00245 1.21686 D42 -2.95993 0.00008 0.00000 0.00224 0.00228 -2.95765 D43 0.83196 0.00002 0.00000 0.00075 0.00076 0.83272 D44 3.00700 0.00004 0.00000 0.00077 0.00084 3.00784 D45 -1.16734 0.00002 0.00000 0.00068 0.00068 -1.16666 D46 -2.71509 -0.00001 0.00000 -0.00512 -0.00511 -2.72020 D47 -0.54005 0.00002 0.00000 -0.00511 -0.00503 -0.54508 D48 1.56880 -0.00001 0.00000 -0.00519 -0.00519 1.56360 D49 1.74167 0.00000 0.00000 -0.00162 -0.00138 1.74030 D50 -1.15355 0.00003 0.00000 0.00162 0.00200 -1.15155 D51 -0.08916 -0.00013 0.00000 -0.00569 -0.00567 -0.09483 D52 -2.98439 -0.00010 0.00000 -0.00244 -0.00230 -2.98668 D53 -2.81366 -0.00010 0.00000 0.00121 0.00110 -2.81256 D54 0.57430 -0.00007 0.00000 0.00446 0.00448 0.57877 D55 -1.20925 -0.00015 0.00000 -0.00169 -0.00182 -1.21107 D56 0.96506 -0.00011 0.00000 -0.00068 -0.00074 0.96432 D57 2.96502 -0.00011 0.00000 -0.00095 -0.00100 2.96402 D58 -3.00527 0.00000 0.00000 0.00285 0.00276 -3.00250 D59 -0.83095 0.00005 0.00000 0.00386 0.00384 -0.82711 D60 1.16900 0.00004 0.00000 0.00359 0.00358 1.17259 D61 0.55741 -0.00004 0.00000 -0.00294 -0.00301 0.55440 D62 2.73173 0.00000 0.00000 -0.00193 -0.00193 2.72979 D63 -1.55150 0.00000 0.00000 -0.00220 -0.00219 -1.55369 D64 1.15483 0.00005 0.00000 -0.00154 -0.00189 1.15294 D65 -1.73714 0.00005 0.00000 -0.00115 -0.00138 -1.73851 D66 2.99031 0.00008 0.00000 -0.00214 -0.00229 2.98802 D67 0.09834 0.00008 0.00000 -0.00175 -0.00177 0.09657 D68 -0.58451 0.00013 0.00000 0.00304 0.00302 -0.58148 D69 2.80671 0.00013 0.00000 0.00343 0.00354 2.81025 D70 -0.00983 0.00002 0.00000 0.00396 0.00396 -0.00586 D71 -2.17619 -0.00006 0.00000 0.00229 0.00226 -2.17393 D72 2.08767 -0.00006 0.00000 0.00295 0.00291 2.09057 D73 2.15698 0.00007 0.00000 0.00451 0.00454 2.16152 D74 -0.00938 -0.00002 0.00000 0.00284 0.00284 -0.00654 D75 -2.02871 -0.00001 0.00000 0.00350 0.00348 -2.02522 D76 -2.10821 0.00008 0.00000 0.00481 0.00486 -2.10335 D77 2.00861 0.00000 0.00000 0.00314 0.00316 2.01177 D78 -0.01071 0.00001 0.00000 0.00380 0.00380 -0.00691 D79 0.00352 -0.00004 0.00000 -0.00375 -0.00375 -0.00023 D80 2.89647 -0.00004 0.00000 -0.00415 -0.00427 2.89220 D81 -2.89264 -0.00001 0.00000 -0.00049 -0.00036 -2.89301 D82 0.00031 -0.00001 0.00000 -0.00089 -0.00089 -0.00058 Item Value Threshold Converged? Maximum Force 0.002661 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360502 0.001800 NO RMS Displacement 0.055214 0.001200 NO Predicted change in Energy=-1.126478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581019 0.001213 0.174322 2 6 0 -0.717557 -0.692606 -0.871039 3 6 0 -0.716472 0.691000 -0.871957 4 1 0 -2.879832 0.002657 1.226517 5 1 0 -0.388461 1.344371 -1.668808 6 1 0 -3.467916 0.000790 -0.483101 7 8 0 -1.783496 1.145081 -0.098253 8 8 0 -1.784779 -1.143808 -0.096043 9 1 0 -0.389290 -1.348496 -1.665610 10 6 0 1.111166 -1.367214 0.359342 11 1 0 0.975093 -2.446283 0.306527 12 6 0 1.107262 1.366318 0.358584 13 1 0 0.969078 2.445101 0.305524 14 6 0 2.115283 -0.778073 -0.609362 15 1 0 1.939880 -1.169030 -1.620632 16 6 0 2.116288 0.779382 -0.606432 17 1 0 1.948007 1.174171 -1.617361 18 6 0 0.788207 -0.706413 1.530187 19 1 0 0.322475 -1.246479 2.350659 20 6 0 0.786006 0.705407 1.529916 21 1 0 0.318119 1.244313 2.349915 22 1 0 3.113054 1.139117 -0.316164 23 1 0 3.113539 -1.140218 -0.327352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246476 0.000000 3 C 2.246562 1.383606 0.000000 4 H 1.093803 3.091693 3.091526 0.000000 5 H 3.163623 2.212242 1.081414 4.048460 0.000000 6 H 1.103989 2.862825 2.863222 1.807938 3.562885 7 O 1.420835 2.260645 1.394040 2.064485 2.110091 8 O 1.420622 1.393974 2.260496 2.064628 3.257964 9 H 3.163975 1.081339 2.212798 4.048804 2.692869 10 C 3.941961 2.305030 3.015394 4.307738 3.703373 11 H 4.318987 2.706864 3.754032 4.658770 4.486679 12 C 3.937116 3.013488 2.301367 4.302301 2.519521 13 H 4.311959 3.751566 2.702668 4.650577 2.636760 14 C 4.824593 2.846184 3.200932 5.378769 3.449047 15 H 5.002984 2.801935 3.328127 5.719154 3.426467 16 C 4.824916 3.204286 2.846550 5.378124 2.778782 17 H 5.009794 3.338725 2.808652 5.724344 2.343224 18 C 3.700106 2.834326 3.160240 3.748267 3.977918 19 H 3.837115 3.430420 3.901088 3.616463 4.834672 20 C 3.697348 3.159071 2.833133 3.744900 3.466913 21 H 3.831906 3.898568 3.428848 3.609795 4.081594 22 H 5.827338 4.282135 3.895509 6.291748 3.759307 23 H 5.829454 3.895286 4.280063 6.296123 4.498522 6 7 8 9 10 6 H 0.000000 7 O 2.072385 0.000000 8 O 2.071924 2.288890 0.000000 9 H 3.563262 3.258580 2.110173 0.000000 10 C 4.852745 3.860062 2.940031 2.520347 0.000000 11 H 5.133420 4.546597 3.078213 2.637424 1.088896 12 C 4.848231 2.934983 3.856335 3.702329 2.733535 13 H 5.126743 3.070790 4.541503 4.485745 3.815341 14 C 5.638676 4.377239 3.950663 2.777396 1.514505 15 H 5.648602 4.640719 4.024685 2.336506 2.155537 16 C 5.639570 3.949721 4.379210 3.453643 2.559466 17 H 5.656464 4.028976 4.649852 3.439350 3.326604 18 C 4.761097 3.562793 3.075092 3.465817 1.382692 19 H 4.894173 4.018935 3.230698 4.080127 2.145216 20 C 4.758631 3.073530 3.559814 3.976333 2.402442 21 H 4.889416 3.228027 4.013479 4.831928 3.378073 22 H 6.680780 4.901400 5.408232 4.502848 3.278042 23 H 6.681445 5.408884 4.903778 3.755546 2.128984 11 12 13 14 15 11 H 0.000000 12 C 3.815247 0.000000 13 H 4.891388 1.088890 0.000000 14 C 2.218516 2.559578 3.541137 0.000000 15 H 2.505221 3.322430 4.208857 1.098308 0.000000 16 C 3.541290 1.514557 2.218642 1.557458 2.203641 17 H 4.213739 2.155952 2.504207 2.203474 2.343217 18 C 2.135279 2.402221 3.385934 2.518717 3.386447 19 H 2.458437 3.378012 4.269477 3.492175 4.288723 20 C 3.386087 1.382761 2.135225 2.923046 3.843291 21 H 4.269373 2.145468 2.458694 4.009634 4.921339 22 H 4.220630 2.128405 2.586257 2.181085 2.899227 23 H 2.584678 3.283045 4.225371 1.098725 1.746677 16 17 18 19 20 16 C 0.000000 17 H 1.098251 0.000000 18 C 2.921733 3.845619 0.000000 19 H 4.008275 4.924132 1.087084 0.000000 20 C 2.517757 3.387526 1.411822 2.167566 0.000000 21 H 3.491355 4.289608 2.167549 2.490796 1.087078 22 H 1.098730 1.746905 3.495698 4.537659 3.001877 23 H 2.181115 2.894648 3.007625 3.869505 3.503311 21 22 23 21 H 0.000000 22 H 3.864027 0.000000 23 H 4.546221 2.279363 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589143 -0.000164 0.210882 2 6 0 -0.756897 -0.692144 -0.889433 3 6 0 -0.756440 0.691462 -0.889070 4 1 0 -2.856914 0.000158 1.271403 5 1 0 -0.452266 1.345731 -1.694593 6 1 0 -3.494971 -0.000382 -0.420200 7 8 0 -1.800469 1.144326 -0.083920 8 8 0 -1.800692 -1.144563 -0.083845 9 1 0 -0.451831 -1.347138 -1.693927 10 6 0 1.107478 -1.367057 0.286051 11 1 0 0.970381 -2.446139 0.236233 12 6 0 1.102366 1.366473 0.288000 13 1 0 0.962214 2.445240 0.240047 14 6 0 2.082445 -0.776546 -0.711176 15 1 0 1.877577 -1.166638 -1.717227 16 6 0 2.082860 0.780906 -0.706799 17 1 0 1.884779 1.176562 -1.711973 18 6 0 0.818771 -0.707501 1.466504 19 1 0 0.377580 -1.248550 2.299792 20 6 0 0.815950 0.704317 1.467637 21 1 0 0.372121 1.242240 2.301540 22 1 0 3.087567 1.140829 -0.445600 23 1 0 3.088714 -1.138494 -0.458959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522192 0.9973077 0.9259829 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 648.8382025146 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002147 0.001346 0.000834 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576897 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000276866 0.000106530 -0.001219022 2 6 -0.000957580 0.000336428 0.000372451 3 6 -0.000809752 -0.000327304 0.000287639 4 1 0.000225534 -0.000028050 -0.000128421 5 1 0.000091000 0.000012441 0.000067322 6 1 -0.000598962 0.000027936 0.000270389 7 8 0.000827623 -0.000201285 0.000143332 8 8 0.001038890 0.000069114 0.000149692 9 1 0.000055626 -0.000004665 0.000043749 10 6 -0.000076177 0.000102623 0.000098854 11 1 -0.000027874 -0.000006664 0.000053187 12 6 0.000003700 -0.000074409 0.000115228 13 1 -0.000034219 0.000007643 0.000037925 14 6 0.000030428 -0.000073345 -0.000002395 15 1 0.000008882 -0.000018014 -0.000018837 16 6 0.000036010 0.000067012 -0.000005217 17 1 -0.000013945 0.000020072 -0.000018088 18 6 -0.000033363 0.000077832 -0.000136890 19 1 0.000013755 0.000005147 0.000014199 20 6 -0.000083530 -0.000093418 -0.000089176 21 1 0.000010404 -0.000006188 0.000009952 22 1 0.000009188 0.000006701 -0.000035362 23 1 0.000007495 -0.000006139 -0.000010511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219022 RMS 0.000296760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958199 RMS 0.000149808 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 0.00022 0.00189 0.00406 0.00441 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23124 0.25514 0.25779 0.25890 0.28657 Eigenvalues --- 0.29153 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D7 D11 D29 1 0.56240 0.56133 -0.17449 0.17445 0.15657 D17 R5 D68 D54 D61 1 -0.15620 -0.12390 0.11775 -0.11758 -0.11208 RFO step: Lambda0=5.666157266D-07 Lambda=-2.08358408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526909 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06654 R2 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R3 2.68499 -0.00022 0.00000 -0.00004 -0.00004 2.68495 R4 2.68459 -0.00008 0.00000 -0.00057 -0.00057 2.68402 R5 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R6 2.63423 -0.00096 0.00000 -0.00142 -0.00142 2.63281 R7 2.04343 -0.00001 0.00000 0.00029 0.00029 2.04373 R8 4.35588 -0.00004 0.00000 -0.01563 -0.01563 4.34024 R9 2.04358 -0.00001 0.00000 -0.00025 -0.00025 2.04333 R10 2.63435 -0.00086 0.00000 -0.00407 -0.00407 2.63028 R11 4.34895 -0.00003 0.00000 0.00910 0.00910 4.35806 R12 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R13 2.86200 0.00002 0.00000 0.00066 0.00066 2.86266 R14 2.61291 -0.00012 0.00000 0.00067 0.00067 2.61358 R15 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R16 2.86210 0.00002 0.00000 -0.00023 -0.00023 2.86186 R17 2.61304 -0.00008 0.00000 -0.00047 -0.00047 2.61257 R18 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R21 2.07539 0.00002 0.00000 0.00023 0.00023 2.07562 R22 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R23 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R24 2.66796 -0.00015 0.00000 -0.00074 -0.00073 2.66722 R25 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 A1 1.93198 -0.00020 0.00000 -0.00231 -0.00230 1.92967 A2 1.91434 -0.00025 0.00000 -0.00295 -0.00295 1.91138 A3 1.91480 -0.00029 0.00000 -0.00216 -0.00216 1.91263 A4 1.91452 0.00034 0.00000 0.00358 0.00358 1.91810 A5 1.91413 0.00039 0.00000 0.00393 0.00393 1.91806 A6 1.87315 0.00002 0.00000 -0.00002 -0.00002 1.87313 A7 1.90144 0.00016 0.00000 -0.00022 -0.00022 1.90121 A8 2.22160 0.00000 0.00000 -0.00253 -0.00255 2.21906 A9 1.86753 0.00000 0.00000 0.00306 0.00305 1.87058 A10 2.03153 -0.00006 0.00000 -0.00022 -0.00023 2.03131 A11 1.78841 -0.00025 0.00000 -0.00203 -0.00202 1.78639 A12 1.54465 0.00001 0.00000 0.00399 0.00400 1.54866 A13 2.22045 0.00002 0.00000 0.00210 0.00207 2.22252 A14 1.90156 0.00011 0.00000 0.00090 0.00089 1.90244 A15 1.86890 0.00002 0.00000 -0.00285 -0.00286 1.86604 A16 2.03122 -0.00003 0.00000 0.00189 0.00188 2.03310 A17 1.54714 -0.00001 0.00000 -0.00505 -0.00505 1.54209 A18 1.78668 -0.00023 0.00000 -0.00078 -0.00077 1.78591 A19 1.84821 -0.00019 0.00000 -0.00092 -0.00092 1.84730 A20 1.84838 -0.00022 0.00000 -0.00061 -0.00062 1.84776 A21 1.73655 0.00001 0.00000 -0.00060 -0.00060 1.73595 A22 1.64159 0.00005 0.00000 0.00437 0.00437 1.64596 A23 1.69796 -0.00006 0.00000 0.00325 0.00325 1.70121 A24 2.02341 -0.00002 0.00000 0.00003 0.00003 2.02344 A25 2.07771 -0.00002 0.00000 -0.00088 -0.00089 2.07682 A26 2.10665 0.00005 0.00000 -0.00206 -0.00208 2.10457 A27 1.73564 0.00001 0.00000 0.00036 0.00036 1.73600 A28 1.64441 0.00004 0.00000 -0.00289 -0.00290 1.64151 A29 1.69973 -0.00007 0.00000 -0.00288 -0.00287 1.69686 A30 2.02354 -0.00002 0.00000 0.00037 0.00037 2.02391 A31 2.07753 -0.00002 0.00000 -0.00023 -0.00023 2.07730 A32 2.10516 0.00006 0.00000 0.00214 0.00213 2.10729 A33 1.92258 0.00001 0.00000 0.00039 0.00039 1.92298 A34 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A35 1.88598 0.00002 0.00000 -0.00061 -0.00061 1.88537 A36 1.93671 0.00002 0.00000 -0.00016 -0.00015 1.93656 A37 1.83807 -0.00001 0.00000 0.00054 0.00054 1.83861 A38 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A39 1.96958 -0.00006 0.00000 -0.00046 -0.00048 1.96910 A40 1.92315 0.00001 0.00000 -0.00052 -0.00052 1.92264 A41 1.88513 0.00003 0.00000 0.00137 0.00138 1.88651 A42 1.93653 0.00003 0.00000 0.00035 0.00036 1.93690 A43 1.90550 0.00001 0.00000 -0.00011 -0.00010 1.90541 A44 1.83847 -0.00002 0.00000 -0.00061 -0.00061 1.83786 A45 2.09642 0.00000 0.00000 0.00066 0.00066 2.09708 A46 2.06930 0.00001 0.00000 -0.00099 -0.00100 2.06830 A47 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09045 A48 2.06890 0.00000 0.00000 0.00062 0.00062 2.06952 A49 2.09674 0.00001 0.00000 -0.00027 -0.00027 2.09647 A50 2.09009 -0.00001 0.00000 0.00005 0.00006 2.09014 D1 2.37328 -0.00018 0.00000 0.00001 0.00002 2.37330 D2 -1.78443 -0.00036 0.00000 -0.00244 -0.00245 -1.78688 D3 0.29408 0.00030 0.00000 0.00425 0.00426 0.29834 D4 -2.37340 0.00014 0.00000 0.00416 0.00416 -2.36924 D5 1.78426 0.00032 0.00000 0.00589 0.00589 1.79016 D6 -0.29449 -0.00031 0.00000 -0.00059 -0.00059 -0.29508 D7 -2.58899 -0.00020 0.00000 -0.00390 -0.00390 -2.59289 D8 -0.00065 -0.00002 0.00000 0.00613 0.00614 0.00549 D9 1.91966 -0.00022 0.00000 0.00429 0.00429 1.92395 D10 0.00200 -0.00001 0.00000 -0.00966 -0.00966 -0.00765 D11 2.59034 0.00018 0.00000 0.00037 0.00038 2.59072 D12 -1.77253 -0.00002 0.00000 -0.00147 -0.00146 -1.77399 D13 1.77260 0.00001 0.00000 -0.00292 -0.00293 1.76967 D14 -1.92225 0.00020 0.00000 0.00711 0.00711 -1.91514 D15 -0.00193 0.00000 0.00000 0.00526 0.00526 0.00333 D16 0.18327 0.00020 0.00000 -0.00332 -0.00332 0.17995 D17 -2.47501 0.00002 0.00000 0.00256 0.00257 -2.47244 D18 2.15742 0.00015 0.00000 -0.00091 -0.00091 2.15651 D19 3.11270 -0.00001 0.00000 -0.00457 -0.00458 3.10812 D20 -1.12578 -0.00003 0.00000 -0.00366 -0.00366 -1.12945 D21 0.99783 0.00003 0.00000 -0.00438 -0.00439 0.99344 D22 1.11363 -0.00009 0.00000 -0.00461 -0.00461 1.10903 D23 -3.12485 -0.00010 0.00000 -0.00369 -0.00369 -3.12854 D24 -1.00123 -0.00005 0.00000 -0.00442 -0.00442 -1.00565 D25 -0.92362 -0.00001 0.00000 -0.00515 -0.00514 -0.92876 D26 1.12109 -0.00002 0.00000 -0.00423 -0.00423 1.11686 D27 -3.03848 0.00003 0.00000 -0.00496 -0.00495 -3.04343 D28 -0.18220 -0.00018 0.00000 -0.00632 -0.00632 -0.18852 D29 2.47343 -0.00001 0.00000 0.00260 0.00261 2.47603 D30 -2.15714 -0.00014 0.00000 -0.00310 -0.00309 -2.16022 D31 -3.10955 0.00003 0.00000 -0.00364 -0.00363 -3.11318 D32 1.12832 0.00004 0.00000 -0.00343 -0.00343 1.12490 D33 -0.99462 -0.00001 0.00000 -0.00457 -0.00456 -0.99918 D34 0.92678 0.00001 0.00000 -0.00337 -0.00337 0.92341 D35 -1.11854 0.00002 0.00000 -0.00316 -0.00316 -1.12170 D36 3.04171 -0.00003 0.00000 -0.00430 -0.00430 3.03741 D37 -1.11058 0.00006 0.00000 -0.00406 -0.00407 -1.11465 D38 3.12728 0.00008 0.00000 -0.00386 -0.00386 3.12343 D39 1.00435 0.00002 0.00000 -0.00500 -0.00500 0.99935 D40 -0.95827 -0.00002 0.00000 -0.00657 -0.00657 -0.96484 D41 1.21686 -0.00002 0.00000 -0.00668 -0.00669 1.21017 D42 -2.95765 -0.00002 0.00000 -0.00708 -0.00709 -2.96474 D43 0.83272 0.00001 0.00000 -0.00499 -0.00499 0.82773 D44 3.00784 0.00001 0.00000 -0.00510 -0.00511 3.00273 D45 -1.16666 0.00001 0.00000 -0.00550 -0.00551 -1.17217 D46 -2.72020 0.00001 0.00000 -0.01271 -0.01271 -2.73291 D47 -0.54508 0.00001 0.00000 -0.01282 -0.01282 -0.55790 D48 1.56360 0.00001 0.00000 -0.01322 -0.01322 1.55038 D49 1.74030 -0.00002 0.00000 -0.00097 -0.00096 1.73933 D50 -1.15155 -0.00003 0.00000 -0.00107 -0.00107 -1.15262 D51 -0.09483 0.00002 0.00000 -0.00199 -0.00199 -0.09682 D52 -2.98668 0.00001 0.00000 -0.00209 -0.00209 -2.98877 D53 -2.81256 0.00001 0.00000 0.00576 0.00576 -2.80680 D54 0.57877 0.00000 0.00000 0.00566 0.00566 0.58443 D55 -1.21107 0.00002 0.00000 -0.00595 -0.00594 -1.21702 D56 0.96432 0.00002 0.00000 -0.00622 -0.00622 0.95810 D57 2.96402 0.00002 0.00000 -0.00646 -0.00646 2.95756 D58 -3.00250 0.00000 0.00000 -0.00493 -0.00493 -3.00744 D59 -0.82711 0.00000 0.00000 -0.00521 -0.00521 -0.83232 D60 1.17259 0.00000 0.00000 -0.00545 -0.00545 1.16714 D61 0.55440 -0.00002 0.00000 -0.01071 -0.01072 0.54369 D62 2.72979 -0.00002 0.00000 -0.01099 -0.01099 2.71880 D63 -1.55369 -0.00002 0.00000 -0.01123 -0.01123 -1.56492 D64 1.15294 0.00002 0.00000 -0.00140 -0.00141 1.15153 D65 -1.73851 0.00001 0.00000 -0.00323 -0.00323 -1.74175 D66 2.98802 -0.00001 0.00000 -0.00280 -0.00279 2.98523 D67 0.09657 -0.00002 0.00000 -0.00462 -0.00462 0.09195 D68 -0.58148 0.00000 0.00000 0.00332 0.00333 -0.57816 D69 2.81025 -0.00001 0.00000 0.00150 0.00150 2.81175 D70 -0.00586 0.00001 0.00000 0.01436 0.01436 0.00850 D71 -2.17393 0.00002 0.00000 0.01512 0.01513 -2.15881 D72 2.09057 0.00002 0.00000 0.01572 0.01572 2.10629 D73 2.16152 0.00000 0.00000 0.01455 0.01454 2.17607 D74 -0.00654 0.00001 0.00000 0.01531 0.01531 0.00876 D75 -2.02522 0.00001 0.00000 0.01591 0.01590 -2.00932 D76 -2.10335 0.00000 0.00000 0.01521 0.01521 -2.08814 D77 2.01177 0.00001 0.00000 0.01597 0.01597 2.02774 D78 -0.00691 0.00001 0.00000 0.01657 0.01657 0.00966 D79 -0.00023 -0.00001 0.00000 -0.00110 -0.00110 -0.00133 D80 2.89220 0.00001 0.00000 0.00068 0.00068 2.89288 D81 -2.89301 -0.00002 0.00000 -0.00124 -0.00124 -2.89425 D82 -0.00058 0.00000 0.00000 0.00053 0.00053 -0.00005 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.025609 0.001800 NO RMS Displacement 0.005269 0.001200 NO Predicted change in Energy=-1.018524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578984 -0.002981 0.173249 2 6 0 -0.715015 -0.690808 -0.872244 3 6 0 -0.718574 0.692573 -0.871200 4 1 0 -2.874029 -0.005271 1.226261 5 1 0 -0.388694 1.349884 -1.663848 6 1 0 -3.470105 -0.001300 -0.479297 7 8 0 -1.781876 1.142452 -0.093806 8 8 0 -1.781712 -1.146150 -0.100304 9 1 0 -0.386923 -1.342369 -1.670651 10 6 0 1.104149 -1.365324 0.356889 11 1 0 0.965871 -2.444152 0.304042 12 6 0 1.111225 1.367402 0.359623 13 1 0 0.974322 2.446399 0.307101 14 6 0 2.115861 -0.779105 -0.606215 15 1 0 1.949368 -1.174074 -1.617411 16 6 0 2.115080 0.778542 -0.609409 17 1 0 1.939341 1.169573 -1.620663 18 6 0 0.783954 -0.705060 1.529215 19 1 0 0.316847 -1.244205 2.349496 20 6 0 0.786981 0.706370 1.529772 21 1 0 0.322053 1.246587 2.350628 22 1 0 3.113647 1.140453 -0.328052 23 1 0 3.111844 -1.139131 -0.313800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245115 0.000000 3 C 2.244058 1.383386 0.000000 4 H 1.093568 3.087884 3.087445 0.000000 5 H 3.162679 2.213039 1.081281 4.045500 0.000000 6 H 1.104498 2.867115 2.864607 1.806724 3.567065 7 O 1.420815 2.259425 1.391886 2.062193 2.109270 8 O 1.420320 1.393224 2.259524 2.062653 3.258122 9 H 3.162129 1.081494 2.211358 4.045445 2.692262 10 C 3.931306 2.296758 3.010891 4.293186 3.699231 11 H 4.306090 2.698748 3.749345 4.641493 4.483541 12 C 3.940853 3.014776 2.306184 4.303201 2.518829 13 H 4.317796 3.753236 2.707433 4.654605 2.635299 14 C 4.821980 2.844718 3.204695 5.371758 3.453111 15 H 5.008382 2.808515 3.340526 5.719941 3.440792 16 C 4.822610 3.199611 2.847020 5.373570 2.776177 17 H 5.000826 3.326672 2.802451 5.714347 2.335406 18 C 3.693360 2.830921 3.158000 3.736620 3.974110 19 H 3.829167 3.427915 3.898216 3.602541 4.830530 20 C 3.697709 3.158762 2.834000 3.741864 3.463457 21 H 3.836459 3.900758 3.430745 3.611965 4.078217 22 H 5.827931 4.278821 3.896347 6.291330 3.754278 23 H 5.823536 3.893289 4.282282 6.283956 4.502398 6 7 8 9 10 6 H 0.000000 7 O 2.075304 0.000000 8 O 2.074847 2.288611 0.000000 9 H 3.567044 3.256789 2.109485 0.000000 10 C 4.845984 3.849832 2.930060 2.516891 0.000000 11 H 5.124355 4.535650 3.065536 2.635031 1.088936 12 C 4.854453 2.937045 3.859865 3.702610 2.732736 13 H 5.134450 3.075327 4.546219 4.485449 3.814258 14 C 5.641285 4.375762 3.947371 2.777448 1.514855 15 H 5.660511 4.648639 4.027822 2.342950 2.156115 16 C 5.640867 3.947727 4.375913 3.447393 2.559663 17 H 5.651173 4.022373 4.638997 3.424011 3.321741 18 C 4.756723 3.554010 3.071243 3.466447 1.383047 19 H 4.887524 4.008802 3.227241 4.082464 2.145925 20 C 4.760245 3.070049 3.561904 3.977196 2.401700 21 H 4.893481 3.226859 4.019712 4.834876 3.377684 22 H 6.683731 4.901124 5.407861 4.496772 3.284227 23 H 6.681624 5.403935 4.898215 3.758154 2.128809 11 12 13 14 15 11 H 0.000000 12 C 3.814729 0.000000 13 H 4.890558 1.088915 0.000000 14 C 2.218880 2.559224 3.541345 0.000000 15 H 2.504465 3.327198 4.214532 1.098288 0.000000 16 C 3.541303 1.514433 2.218798 1.557650 2.203687 17 H 4.208460 2.155562 2.505557 2.203998 2.343670 18 C 2.135083 2.402113 3.385483 2.517840 3.388128 19 H 2.458656 3.378034 4.268981 3.491274 4.290267 20 C 3.385292 1.382514 2.134882 2.921472 3.846033 21 H 4.269024 2.145108 2.457846 4.008004 4.924742 22 H 4.226331 2.129342 2.585657 2.181204 2.893963 23 H 2.586505 3.276993 4.220253 1.098685 1.746989 16 17 18 19 20 16 C 0.000000 17 H 1.098373 0.000000 18 C 2.923471 3.843292 0.000000 19 H 4.010020 4.921480 1.087073 0.000000 20 C 2.518959 3.386404 1.411434 2.167421 0.000000 21 H 3.492253 4.288671 2.167256 2.490797 1.087105 22 H 1.098761 1.746620 3.504686 4.547301 3.008872 23 H 2.181374 2.900477 3.000698 3.862149 3.494227 21 22 23 21 H 0.000000 22 H 3.870347 0.000000 23 H 4.535831 2.279629 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587310 0.001571 0.209366 2 6 0 -0.755554 -0.692834 -0.887455 3 6 0 -0.757175 0.690545 -0.891415 4 1 0 -2.851542 0.003563 1.270529 5 1 0 -0.449633 1.344467 -1.695761 6 1 0 -3.497068 0.002194 -0.416937 7 8 0 -1.796747 1.144837 -0.085031 8 8 0 -1.799926 -1.143772 -0.083082 9 1 0 -0.451771 -1.347792 -1.692673 10 6 0 1.097729 -1.365560 0.290626 11 1 0 0.956483 -2.444367 0.245814 12 6 0 1.108647 1.367144 0.283065 13 1 0 0.971759 2.446144 0.230571 14 6 0 2.081748 -0.784363 -0.703709 15 1 0 1.885309 -1.182773 -1.708158 16 6 0 2.083021 0.773261 -0.712629 17 1 0 1.878421 1.160859 -1.719769 18 6 0 0.812750 -0.700548 1.469339 19 1 0 0.369007 -1.236000 2.304869 20 6 0 0.817736 0.710869 1.464597 21 1 0 0.377676 1.254769 2.296653 22 1 0 3.089861 1.134713 -0.461829 23 1 0 3.085333 -1.144799 -0.439115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529363 0.9986119 0.9271072 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 649.0832137014 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002104 0.000179 0.000826 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584330 A.U. after 10 cycles NFock= 10 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 -0.000127649 0.000066256 0.000132478 2 6 -0.000173786 0.000004879 -0.000278672 3 6 0.000404834 -0.000044837 -0.000017406 4 1 -0.000030582 -0.000030117 0.000029949 5 1 -0.000016470 -0.000025395 -0.000047381 6 1 0.000025464 0.000022578 -0.000030073 7 8 -0.000255947 -0.000048843 0.000070754 8 8 0.000199344 0.000036999 0.000108948 9 1 0.000044902 -0.000006483 0.000028607 10 6 0.000098837 0.000031817 0.000098717 11 1 -0.000027325 0.000005838 -0.000009347 12 6 -0.000111359 0.000060779 -0.000075860 13 1 0.000047791 0.000009922 0.000035873 14 6 -0.000100351 -0.000025865 -0.000010116 15 1 -0.000005671 0.000002555 -0.000005217 16 6 0.000068956 -0.000015131 -0.000011387 17 1 -0.000000726 -0.000007209 0.000008139 18 6 -0.000031893 -0.000044547 -0.000082763 19 1 -0.000038480 0.000006964 -0.000020069 20 6 0.000039467 -0.000006491 0.000082637 21 1 -0.000002518 0.000001648 -0.000005965 22 1 -0.000013664 0.000007202 0.000003522 23 1 0.000006826 -0.000002516 -0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404834 RMS 0.000087864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285885 RMS 0.000036570 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00008 0.00253 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02371 0.02528 0.02838 0.03215 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07504 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09441 Eigenvalues --- 0.09552 0.10145 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25515 0.25793 0.25892 0.28658 Eigenvalues --- 0.29170 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31969 0.32751 0.33969 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37327 0.38792 0.39094 Eigenvalues --- 0.41530 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D7 D11 D29 1 0.56292 0.56099 -0.17466 0.17424 0.15649 D17 R5 D68 D54 D61 1 -0.15625 -0.12377 0.11810 -0.11704 -0.11230 RFO step: Lambda0=7.815996218D-10 Lambda=-8.50561707D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.12793971 RMS(Int)= 0.08702696 Iteration 2 RMS(Cart)= 0.06781277 RMS(Int)= 0.02162914 Iteration 3 RMS(Cart)= 0.01756989 RMS(Int)= 0.00589435 Iteration 4 RMS(Cart)= 0.00044301 RMS(Int)= 0.00587714 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00587714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00004 0.00000 0.00189 0.00189 2.06844 R2 2.08720 0.00000 0.00000 0.00042 0.00042 2.08762 R3 2.68495 -0.00001 0.00000 -0.00467 -0.00209 2.68286 R4 2.68402 0.00009 0.00000 0.00530 0.00845 2.69246 R5 2.61422 -0.00006 0.00000 -0.00200 -0.00718 2.60704 R6 2.63281 0.00001 0.00000 0.00704 0.00624 2.63905 R7 2.04373 0.00000 0.00000 -0.00157 -0.00157 2.04216 R8 4.34024 -0.00004 0.00000 0.01339 0.01252 4.35277 R9 2.04333 0.00001 0.00000 0.00188 0.00188 2.04520 R10 2.63028 0.00029 0.00000 0.02196 0.02047 2.65075 R11 4.35806 -0.00002 0.00000 -0.03656 -0.03674 4.32131 R12 2.05779 0.00000 0.00000 -0.00199 -0.00199 2.05580 R13 2.86266 -0.00004 0.00000 -0.00308 -0.00195 2.86071 R14 2.61358 -0.00006 0.00000 -0.00940 -0.00956 2.60402 R15 2.05775 0.00000 0.00000 0.00196 0.00196 2.05971 R16 2.86186 0.00004 0.00000 0.00184 0.00214 2.86401 R17 2.61257 0.00004 0.00000 0.00833 0.00847 2.62104 R18 2.07546 0.00000 0.00000 -0.00538 -0.00538 2.07008 R19 2.94353 0.00003 0.00000 0.00068 0.00236 2.94589 R20 2.07621 0.00001 0.00000 0.00261 0.00261 2.07883 R21 2.07562 -0.00001 0.00000 0.00457 0.00457 2.08019 R22 2.07636 -0.00001 0.00000 -0.00253 -0.00253 2.07383 R23 2.05427 0.00000 0.00000 0.00069 0.00069 2.05496 R24 2.66722 0.00001 0.00000 0.00089 0.00080 2.66802 R25 2.05433 0.00000 0.00000 -0.00133 -0.00133 2.05300 A1 1.92967 0.00001 0.00000 0.00509 0.00510 1.93477 A2 1.91138 0.00006 0.00000 0.01170 0.01084 1.92222 A3 1.91263 0.00003 0.00000 0.00093 0.00008 1.91272 A4 1.91810 -0.00001 0.00000 -0.00484 -0.00432 1.91378 A5 1.91806 0.00001 0.00000 -0.00301 -0.00249 1.91557 A6 1.87313 -0.00010 0.00000 -0.01025 -0.00967 1.86346 A7 1.90121 0.00000 0.00000 0.01192 0.01290 1.91411 A8 2.21906 0.00002 0.00000 0.01654 0.01266 2.23172 A9 1.87058 0.00000 0.00000 -0.00995 -0.01997 1.85061 A10 2.03131 0.00002 0.00000 0.00843 0.00885 2.04016 A11 1.78639 -0.00008 0.00000 -0.09234 -0.08636 1.70003 A12 1.54866 0.00000 0.00000 0.02427 0.02820 1.57686 A13 2.22252 -0.00002 0.00000 -0.00748 -0.01118 2.21134 A14 1.90244 -0.00005 0.00000 -0.02139 -0.01815 1.88429 A15 1.86604 0.00002 0.00000 0.01175 -0.00008 1.86597 A16 2.03310 0.00005 0.00000 0.00093 0.00028 2.03338 A17 1.54209 0.00002 0.00000 -0.00736 -0.00171 1.54038 A18 1.78591 0.00001 0.00000 0.05531 0.06092 1.84684 A19 1.84730 0.00005 0.00000 0.00976 0.00548 1.85277 A20 1.84776 0.00010 0.00000 -0.00192 -0.00473 1.84303 A21 1.73595 -0.00001 0.00000 -0.04185 -0.04037 1.69558 A22 1.64596 -0.00001 0.00000 0.06774 0.06099 1.70695 A23 1.70121 -0.00001 0.00000 0.00756 0.01232 1.71353 A24 2.02344 0.00000 0.00000 0.02078 0.02977 2.05321 A25 2.07682 -0.00001 0.00000 0.00936 0.00959 2.08641 A26 2.10457 0.00002 0.00000 -0.04462 -0.05371 2.05086 A27 1.73600 0.00004 0.00000 0.05030 0.05302 1.78902 A28 1.64151 -0.00001 0.00000 -0.06406 -0.07144 1.57007 A29 1.69686 -0.00002 0.00000 -0.02207 -0.01696 1.67989 A30 2.02391 0.00001 0.00000 -0.01869 -0.00875 2.01516 A31 2.07730 -0.00001 0.00000 -0.01351 -0.01331 2.06399 A32 2.10729 -0.00001 0.00000 0.04771 0.03708 2.14437 A33 1.92298 0.00000 0.00000 0.02426 0.03700 1.95998 A34 1.96920 0.00001 0.00000 0.00669 -0.02693 1.94227 A35 1.88537 -0.00001 0.00000 -0.03347 -0.02569 1.85968 A36 1.93656 0.00000 0.00000 -0.00415 0.00628 1.94283 A37 1.83861 0.00000 0.00000 0.01144 0.00662 1.84523 A38 1.90571 -0.00001 0.00000 -0.00575 0.00307 1.90878 A39 1.96910 -0.00002 0.00000 -0.00839 -0.03970 1.92940 A40 1.92264 0.00000 0.00000 -0.02470 -0.01646 1.90617 A41 1.88651 0.00000 0.00000 0.03479 0.04604 1.93255 A42 1.93690 0.00000 0.00000 0.00314 0.00997 1.94686 A43 1.90541 0.00001 0.00000 0.00762 0.01899 1.92440 A44 1.83786 0.00000 0.00000 -0.01124 -0.01589 1.82197 A45 2.09708 -0.00001 0.00000 0.00976 0.01337 2.11044 A46 2.06830 0.00002 0.00000 -0.00342 -0.01113 2.05717 A47 2.09045 -0.00001 0.00000 -0.00113 0.00271 2.09316 A48 2.06952 -0.00002 0.00000 0.00376 -0.00343 2.06609 A49 2.09647 0.00000 0.00000 -0.01400 -0.01103 2.08544 A50 2.09014 0.00001 0.00000 -0.00031 0.00296 2.09310 D1 2.37330 -0.00003 0.00000 0.04704 0.04752 2.42082 D2 -1.78688 0.00001 0.00000 0.05780 0.05810 -1.72878 D3 0.29834 -0.00004 0.00000 0.04538 0.04709 0.34543 D4 -2.36924 -0.00004 0.00000 -0.02744 -0.02795 -2.39719 D5 1.79016 -0.00008 0.00000 -0.03243 -0.03273 1.75743 D6 -0.29508 -0.00001 0.00000 -0.01885 -0.02054 -0.31562 D7 -2.59289 -0.00004 0.00000 0.09664 0.09486 -2.49803 D8 0.00549 -0.00007 0.00000 0.04057 0.04060 0.04609 D9 1.92395 -0.00008 0.00000 0.10011 0.10230 2.02626 D10 -0.00765 0.00005 0.00000 0.17017 0.17002 0.16237 D11 2.59072 0.00001 0.00000 0.11410 0.11576 2.70648 D12 -1.77399 0.00001 0.00000 0.17364 0.17746 -1.59653 D13 1.76967 0.00005 0.00000 0.20223 0.19704 1.96672 D14 -1.91514 0.00001 0.00000 0.14616 0.14279 -1.77235 D15 0.00333 0.00001 0.00000 0.20570 0.20449 0.20782 D16 0.17995 0.00006 0.00000 -0.01215 -0.01149 0.16847 D17 -2.47244 -0.00002 0.00000 -0.07954 -0.07858 -2.55102 D18 2.15651 0.00002 0.00000 -0.06191 -0.06797 2.08854 D19 3.10812 -0.00002 0.00000 -0.17228 -0.16657 2.94155 D20 -1.12945 -0.00002 0.00000 -0.14273 -0.13033 -1.25977 D21 0.99344 0.00000 0.00000 -0.17350 -0.16961 0.82383 D22 1.10903 0.00001 0.00000 -0.14115 -0.13947 0.96956 D23 -3.12854 0.00001 0.00000 -0.11160 -0.10323 3.05142 D24 -1.00565 0.00003 0.00000 -0.14237 -0.14251 -1.14816 D25 -0.92876 0.00000 0.00000 -0.14758 -0.14701 -1.07576 D26 1.11686 0.00000 0.00000 -0.11804 -0.11077 1.00610 D27 -3.04343 0.00002 0.00000 -0.14880 -0.15005 3.08970 D28 -0.18852 0.00005 0.00000 -0.05326 -0.05442 -0.24295 D29 2.47603 0.00000 0.00000 -0.10445 -0.10562 2.37041 D30 -2.16022 0.00005 0.00000 -0.08408 -0.07561 -2.23584 D31 -3.11318 0.00001 0.00000 -0.17061 -0.17544 2.99456 D32 1.12490 -0.00001 0.00000 -0.14539 -0.15691 0.96798 D33 -0.99918 0.00000 0.00000 -0.17818 -0.18098 -1.18016 D34 0.92341 0.00002 0.00000 -0.16237 -0.16290 0.76051 D35 -1.12170 0.00000 0.00000 -0.13715 -0.14437 -1.26607 D36 3.03741 0.00001 0.00000 -0.16994 -0.16844 2.86897 D37 -1.11465 -0.00004 0.00000 -0.16594 -0.16848 -1.28313 D38 3.12343 -0.00006 0.00000 -0.14072 -0.14995 2.97348 D39 0.99935 -0.00004 0.00000 -0.17352 -0.17402 0.82533 D40 -0.96484 0.00000 0.00000 -0.31299 -0.31290 -1.27774 D41 1.21017 0.00001 0.00000 -0.29494 -0.29665 0.91352 D42 -2.96474 0.00000 0.00000 -0.32083 -0.32546 2.99299 D43 0.82773 -0.00001 0.00000 -0.32138 -0.31945 0.50827 D44 3.00273 -0.00001 0.00000 -0.30333 -0.30320 2.69953 D45 -1.17217 -0.00001 0.00000 -0.32922 -0.33202 -1.50419 D46 -2.73291 0.00002 0.00000 -0.35505 -0.35101 -3.08391 D47 -0.55790 0.00002 0.00000 -0.33700 -0.33475 -0.89265 D48 1.55038 0.00002 0.00000 -0.36289 -0.36357 1.18681 D49 1.73933 -0.00002 0.00000 -0.03327 -0.02903 1.71030 D50 -1.15262 -0.00002 0.00000 -0.05644 -0.05264 -1.20526 D51 -0.09682 0.00000 0.00000 0.00876 0.00837 -0.08845 D52 -2.98877 0.00001 0.00000 -0.01440 -0.01523 -3.00400 D53 -2.80680 -0.00003 0.00000 0.04131 0.03621 -2.77059 D54 0.58443 -0.00003 0.00000 0.01814 0.01261 0.59704 D55 -1.21702 0.00003 0.00000 -0.28979 -0.28391 -1.50093 D56 0.95810 0.00002 0.00000 -0.31074 -0.31066 0.64744 D57 2.95756 0.00002 0.00000 -0.31788 -0.31324 2.64432 D58 -3.00744 -0.00001 0.00000 -0.31012 -0.30607 2.96968 D59 -0.83232 -0.00002 0.00000 -0.33106 -0.33282 -1.16514 D60 1.16714 -0.00002 0.00000 -0.33820 -0.33540 0.83174 D61 0.54369 0.00000 0.00000 -0.34656 -0.34430 0.19939 D62 2.71880 -0.00001 0.00000 -0.36751 -0.37105 2.34775 D63 -1.56492 -0.00001 0.00000 -0.37465 -0.37362 -1.93855 D64 1.15153 -0.00003 0.00000 -0.05029 -0.05414 1.09739 D65 -1.74175 -0.00001 0.00000 -0.00271 -0.00768 -1.74943 D66 2.98523 0.00000 0.00000 -0.00828 -0.00591 2.97932 D67 0.09195 0.00002 0.00000 0.03930 0.04054 0.13249 D68 -0.57816 0.00000 0.00000 0.02868 0.03481 -0.54335 D69 2.81175 0.00001 0.00000 0.07626 0.08127 2.89301 D70 0.00850 -0.00001 0.00000 0.46186 0.45663 0.46513 D71 -2.15881 -0.00001 0.00000 0.49829 0.49938 -1.65943 D72 2.10629 -0.00001 0.00000 0.50563 0.50153 2.60782 D73 2.17607 0.00000 0.00000 0.49566 0.48982 2.66589 D74 0.00876 0.00000 0.00000 0.53209 0.53257 0.54134 D75 -2.00932 0.00000 0.00000 0.53943 0.53472 -1.47460 D76 -2.08814 -0.00001 0.00000 0.50377 0.50337 -1.58477 D77 2.02774 0.00000 0.00000 0.54020 0.54611 2.57386 D78 0.00966 -0.00001 0.00000 0.54754 0.54826 0.55792 D79 -0.00133 0.00002 0.00000 0.12980 0.12948 0.12815 D80 2.89288 0.00001 0.00000 0.08040 0.08077 2.97364 D81 -2.89425 0.00003 0.00000 0.10512 0.10452 -2.78973 D82 -0.00005 0.00001 0.00000 0.05572 0.05581 0.05577 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.927050 0.001800 NO RMS Displacement 0.187982 0.001200 NO Predicted change in Energy=-2.159462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562552 -0.092918 0.173133 2 6 0 -0.685870 -0.560508 -0.971322 3 6 0 -0.718242 0.803659 -0.768205 4 1 0 -2.877303 -0.284168 1.203879 5 1 0 -0.476437 1.571257 -1.491837 6 1 0 -3.438087 0.013709 -0.492060 7 8 0 -1.771863 1.084747 0.114116 8 8 0 -1.739843 -1.163611 -0.281615 9 1 0 -0.289298 -1.095204 -1.822591 10 6 0 1.026539 -1.359341 0.345911 11 1 0 0.789436 -2.416702 0.249681 12 6 0 1.197207 1.354966 0.352643 13 1 0 1.174147 2.444569 0.337535 14 6 0 2.182099 -0.821567 -0.470876 15 1 0 2.325996 -1.377544 -1.403707 16 6 0 2.022318 0.705547 -0.740238 17 1 0 1.547429 0.896662 -1.714761 18 6 0 0.705598 -0.694196 1.509284 19 1 0 0.146324 -1.189045 2.299761 20 6 0 0.871755 0.707608 1.535336 21 1 0 0.485555 1.283717 2.371525 22 1 0 3.007458 1.182717 -0.818626 23 1 0 3.092268 -0.994049 0.122411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247298 0.000000 3 C 2.256423 1.379586 0.000000 4 H 1.094570 3.100039 3.119940 0.000000 5 H 3.145389 2.204364 1.082275 4.058774 0.000000 6 H 1.104722 2.852036 2.845669 1.810916 3.492402 7 O 1.419707 2.250426 1.402717 2.069665 2.119883 8 O 1.424791 1.396527 2.269491 2.067348 3.246588 9 H 3.186719 1.080662 2.213912 4.063875 2.693406 10 C 3.809889 2.303385 2.994008 4.139093 3.771559 11 H 4.079419 2.666989 3.698636 4.347778 4.532012 12 C 4.032912 2.994645 2.286741 4.473589 2.499994 13 H 4.519821 3.768721 2.737952 4.960928 2.614135 14 C 4.843283 2.922986 3.337925 5.356413 3.719648 15 H 5.294770 3.150531 3.798539 5.921934 4.069008 16 C 4.742660 2.998429 2.742458 5.363340 2.749206 17 H 4.629833 2.768334 2.457211 5.430569 2.144949 18 C 3.581570 2.847361 3.075361 3.619196 3.941600 19 H 3.614147 3.433306 3.759090 3.340971 4.731101 20 C 3.780331 3.212110 2.800646 3.892162 3.424513 21 H 4.002375 3.993498 3.396688 3.889792 3.991701 22 H 5.799642 4.086909 3.745273 6.393176 3.569552 23 H 5.726395 3.957087 4.306384 6.108133 4.682120 6 7 8 9 10 6 H 0.000000 7 O 2.071442 0.000000 8 O 2.077114 2.283143 0.000000 9 H 3.593727 3.271241 2.117397 0.000000 10 C 4.745560 3.722680 2.843408 2.550216 0.000000 11 H 4.932446 4.340366 2.872241 2.684090 1.087883 12 C 4.898820 2.990867 3.920685 3.597871 2.719675 13 H 5.279204 3.252384 4.679064 4.397478 3.806782 14 C 5.681956 4.428325 3.941376 2.830162 1.513824 15 H 5.999278 5.015886 4.223258 2.663633 2.179469 16 C 5.509650 3.907623 4.225866 3.123741 2.536742 17 H 5.208644 3.794451 4.135794 2.711591 3.099556 18 C 4.655817 3.353945 3.067222 3.500289 1.377990 19 H 4.699881 3.691425 3.197151 4.146368 2.149723 20 C 4.813165 3.025031 3.690964 3.984201 2.389763 21 H 5.020757 3.198659 4.240396 4.883675 3.373652 22 H 6.558832 4.870474 5.322641 4.131038 3.426697 23 H 6.636165 5.289729 4.851937 3.902340 2.109652 11 12 13 14 15 11 H 0.000000 12 C 3.795044 0.000000 13 H 4.877261 1.089951 0.000000 14 C 2.236777 2.526953 3.512426 0.000000 15 H 2.484866 3.438828 4.355138 1.095441 0.000000 16 C 3.499768 1.515566 2.214766 1.558897 2.207188 17 H 3.925808 2.146358 2.597551 2.214128 2.423826 18 C 2.135569 2.403864 3.382954 2.473321 3.402671 19 H 2.474583 3.371590 4.255573 3.457724 4.301416 20 C 3.379497 1.386994 2.131478 2.842581 3.885956 21 H 4.276408 2.141824 2.441076 3.922974 4.972113 22 H 4.360816 2.162996 2.507989 2.195290 2.713235 23 H 2.709830 3.026902 3.943293 1.100067 1.750222 16 17 18 19 20 16 C 0.000000 17 H 1.100790 0.000000 18 C 2.958611 3.692421 0.000000 19 H 4.043566 4.735996 1.087436 0.000000 20 C 2.549909 3.324967 1.411858 2.169768 0.000000 21 H 3.518379 4.239707 2.168874 2.496954 1.086399 22 H 1.097423 1.736827 3.773662 4.851359 3.213735 23 H 2.185768 3.055571 2.776603 3.668442 3.134114 21 22 23 21 H 0.000000 22 H 4.067833 0.000000 23 H 4.128157 2.372984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578297 -0.040197 0.212330 2 6 0 -0.740769 -0.640255 -0.933868 3 6 0 -0.752144 0.737358 -0.860990 4 1 0 -2.865228 -0.128264 1.264945 5 1 0 -0.522865 1.429302 -1.660968 6 1 0 -3.471455 0.014782 -0.435479 7 8 0 -1.776647 1.115521 0.019352 8 8 0 -1.780985 -1.160497 -0.160832 9 1 0 -0.374911 -1.258849 -1.740912 10 6 0 1.000039 -1.333801 0.405596 11 1 0 0.748556 -2.392154 0.417277 12 6 0 1.200886 1.366248 0.148639 13 1 0 1.189471 2.449697 0.030305 14 6 0 2.137398 -0.892063 -0.490477 15 1 0 2.248108 -1.536109 -1.369645 16 6 0 1.986824 0.604594 -0.899754 17 1 0 1.486117 0.708751 -1.874526 18 6 0 0.720241 -0.556741 1.508658 19 1 0 0.178598 -0.966470 2.357930 20 6 0 0.902599 0.838771 1.396255 21 1 0 0.547132 1.497009 2.184055 22 1 0 2.974513 1.058534 -1.050574 23 1 0 3.062366 -1.019903 0.091105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669400 1.0084269 0.9406788 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 651.2567080043 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.034227 -0.000212 0.006196 Ang= 3.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486967883 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 0.003853941 -0.000792011 -0.003627807 2 6 -0.000091334 -0.004135567 0.004976826 3 6 -0.010746142 0.002710269 0.001936669 4 1 0.000867830 0.000846595 -0.000637424 5 1 0.001059917 0.000726616 0.001647481 6 1 -0.000377924 -0.000710919 0.000618575 7 8 0.003874515 0.000879667 -0.002005675 8 8 -0.001912808 0.000638299 -0.001674673 9 1 -0.001889406 -0.000248640 -0.000235512 10 6 0.001879524 -0.004445465 -0.001759284 11 1 0.000613204 -0.000289004 0.000362535 12 6 0.001192321 0.003510001 0.002228577 13 1 -0.001613405 -0.000213902 -0.000529476 14 6 0.000380481 0.005929815 -0.002734230 15 1 -0.001898184 0.000387086 -0.001264561 16 6 0.001609150 -0.006333050 0.000605727 17 1 0.002557750 -0.001404763 -0.000469683 18 6 -0.001745320 0.001500975 0.003071624 19 1 0.000234394 0.000176635 0.000044182 20 6 -0.000685399 0.000140183 -0.003016491 21 1 0.000552185 0.000197340 0.000469070 22 1 0.001454472 -0.001216957 0.003206388 23 1 0.000830237 0.002146797 -0.001212839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746142 RMS 0.002493210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869149 RMS 0.001335920 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00128 0.00275 0.00406 0.00480 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02302 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03500 Eigenvalues --- 0.03565 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05181 0.05463 0.07159 0.07189 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09087 0.09429 Eigenvalues --- 0.09573 0.10128 0.10652 0.10960 0.11760 Eigenvalues --- 0.11843 0.12580 0.14391 0.18061 0.18937 Eigenvalues --- 0.23015 0.25353 0.25401 0.25719 0.28388 Eigenvalues --- 0.29049 0.29868 0.30382 0.31475 0.31873 Eigenvalues --- 0.31912 0.32751 0.33962 0.35268 0.35269 Eigenvalues --- 0.35968 0.36063 0.37303 0.38792 0.39093 Eigenvalues --- 0.41298 0.41416 0.43781 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 0.56191 0.56096 0.17576 -0.17369 -0.15655 D29 R5 D68 D13 D54 1 0.15580 -0.12288 0.12161 -0.11586 -0.11332 RFO step: Lambda0=4.620727683D-05 Lambda=-4.03250070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05361250 RMS(Int)= 0.00206924 Iteration 2 RMS(Cart)= 0.00249327 RMS(Int)= 0.00062511 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00062510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06844 -0.00100 0.00000 -0.00216 -0.00216 2.06628 R2 2.08762 -0.00014 0.00000 -0.00019 -0.00019 2.08743 R3 2.68286 -0.00015 0.00000 0.00424 0.00417 2.68702 R4 2.69246 -0.00204 0.00000 -0.01340 -0.01331 2.67915 R5 2.60704 0.00388 0.00000 0.01338 0.01324 2.62028 R6 2.63905 -0.00276 0.00000 0.00079 0.00089 2.63995 R7 2.04216 -0.00038 0.00000 0.00163 0.00163 2.04379 R8 4.35277 0.00161 0.00000 -0.06351 -0.06347 4.28930 R9 2.04520 -0.00035 0.00000 -0.00171 -0.00171 2.04350 R10 2.65075 -0.00651 0.00000 -0.02656 -0.02667 2.62409 R11 4.32131 0.00240 0.00000 0.06002 0.05984 4.38115 R12 2.05580 0.00011 0.00000 0.00050 0.00050 2.05630 R13 2.86071 0.00290 0.00000 0.00585 0.00631 2.86702 R14 2.60402 0.00324 0.00000 0.01622 0.01594 2.61996 R15 2.05971 -0.00017 0.00000 -0.00158 -0.00158 2.05813 R16 2.86401 0.00322 0.00000 0.00368 0.00366 2.86767 R17 2.62104 -0.00149 0.00000 -0.00292 -0.00299 2.61805 R18 2.07008 0.00063 0.00000 0.00246 0.00246 2.07254 R19 2.94589 -0.00687 0.00000 -0.02097 -0.02043 2.92546 R20 2.07883 -0.00030 0.00000 -0.00181 -0.00181 2.07701 R21 2.08019 -0.00093 0.00000 -0.00319 -0.00319 2.07700 R22 2.07383 0.00055 0.00000 0.00186 0.00186 2.07569 R23 2.05496 -0.00017 0.00000 -0.00083 -0.00083 2.05412 R24 2.66802 0.00023 0.00000 -0.00024 -0.00060 2.66742 R25 2.05300 0.00027 0.00000 0.00139 0.00139 2.05439 A1 1.93477 -0.00005 0.00000 -0.00408 -0.00409 1.93068 A2 1.92222 -0.00182 0.00000 -0.01510 -0.01508 1.90714 A3 1.91272 -0.00093 0.00000 0.00504 0.00510 1.91782 A4 1.91378 0.00016 0.00000 0.00560 0.00557 1.91935 A5 1.91557 -0.00055 0.00000 0.00125 0.00120 1.91677 A6 1.86346 0.00330 0.00000 0.00775 0.00767 1.87113 A7 1.91411 0.00010 0.00000 -0.01035 -0.01099 1.90313 A8 2.23172 -0.00032 0.00000 -0.01637 -0.01790 2.21382 A9 1.85061 -0.00014 0.00000 0.02699 0.02654 1.87715 A10 2.04016 -0.00034 0.00000 -0.00936 -0.01066 2.02950 A11 1.70003 0.00158 0.00000 0.03582 0.03632 1.73635 A12 1.57686 -0.00009 0.00000 0.01609 0.01660 1.59346 A13 2.21134 0.00016 0.00000 0.01827 0.01689 2.22824 A14 1.88429 0.00093 0.00000 0.00938 0.00980 1.89409 A15 1.86597 -0.00054 0.00000 -0.01617 -0.01697 1.84899 A16 2.03338 -0.00062 0.00000 0.00536 0.00452 2.03790 A17 1.54038 -0.00051 0.00000 -0.02223 -0.02139 1.51899 A18 1.84684 0.00020 0.00000 -0.01803 -0.01788 1.82896 A19 1.85277 -0.00197 0.00000 -0.00628 -0.00662 1.84616 A20 1.84303 -0.00251 0.00000 0.00161 0.00172 1.84476 A21 1.69558 0.00011 0.00000 0.01151 0.01150 1.70708 A22 1.70695 0.00122 0.00000 0.00046 0.00010 1.70705 A23 1.71353 -0.00128 0.00000 -0.00285 -0.00237 1.71116 A24 2.05321 0.00071 0.00000 -0.00980 -0.00889 2.04432 A25 2.08641 0.00032 0.00000 -0.00194 -0.00189 2.08452 A26 2.05086 -0.00104 0.00000 0.00756 0.00652 2.05738 A27 1.78902 -0.00068 0.00000 -0.01441 -0.01420 1.77482 A28 1.57007 0.00209 0.00000 0.03732 0.03591 1.60598 A29 1.67989 -0.00120 0.00000 -0.01969 -0.01871 1.66118 A30 2.01516 0.00092 0.00000 0.00509 0.00628 2.02144 A31 2.06399 0.00043 0.00000 0.01055 0.01007 2.07405 A32 2.14437 -0.00146 0.00000 -0.01725 -0.01784 2.12653 A33 1.95998 0.00014 0.00000 -0.01300 -0.01183 1.94815 A34 1.94227 0.00094 0.00000 0.01980 0.01715 1.95942 A35 1.85968 0.00050 0.00000 0.00473 0.00530 1.86497 A36 1.94283 -0.00048 0.00000 -0.00166 -0.00086 1.94197 A37 1.84523 0.00077 0.00000 0.00752 0.00709 1.85232 A38 1.90878 -0.00193 0.00000 -0.01837 -0.01762 1.89116 A39 1.92940 0.00172 0.00000 0.02839 0.02539 1.95478 A40 1.90617 0.00073 0.00000 0.00954 0.01026 1.91644 A41 1.93255 -0.00041 0.00000 -0.02305 -0.02169 1.91086 A42 1.94686 -0.00199 0.00000 -0.01445 -0.01392 1.93294 A43 1.92440 -0.00100 0.00000 -0.01400 -0.01289 1.91151 A44 1.82197 0.00086 0.00000 0.01190 0.01139 1.83336 A45 2.11044 0.00042 0.00000 -0.00298 -0.00258 2.10787 A46 2.05717 -0.00067 0.00000 0.00199 0.00116 2.05833 A47 2.09316 0.00029 0.00000 -0.00145 -0.00105 2.09211 A48 2.06609 0.00107 0.00000 0.01034 0.00964 2.07573 A49 2.08544 -0.00040 0.00000 0.00198 0.00205 2.08749 A50 2.09310 -0.00042 0.00000 -0.00389 -0.00373 2.08938 D1 2.42082 0.00069 0.00000 0.00282 0.00275 2.42358 D2 -1.72878 -0.00046 0.00000 -0.00846 -0.00850 -1.73728 D3 0.34543 0.00086 0.00000 0.00050 0.00048 0.34590 D4 -2.39719 0.00058 0.00000 0.02764 0.02764 -2.36955 D5 1.75743 0.00159 0.00000 0.02865 0.02864 1.78607 D6 -0.31562 -0.00019 0.00000 0.01684 0.01685 -0.29877 D7 -2.49803 0.00018 0.00000 -0.02818 -0.02879 -2.52683 D8 0.04609 0.00083 0.00000 0.03045 0.03046 0.07655 D9 2.02626 0.00123 0.00000 0.00625 0.00625 2.03251 D10 0.16237 -0.00119 0.00000 -0.11394 -0.11390 0.04847 D11 2.70648 -0.00054 0.00000 -0.05530 -0.05464 2.65184 D12 -1.59653 -0.00014 0.00000 -0.07950 -0.07885 -1.67538 D13 1.96672 -0.00158 0.00000 -0.07658 -0.07749 1.88923 D14 -1.77235 -0.00094 0.00000 -0.01795 -0.01823 -1.79058 D15 0.20782 -0.00053 0.00000 -0.04214 -0.04244 0.16538 D16 0.16847 -0.00060 0.00000 -0.02909 -0.02883 0.13964 D17 -2.55102 0.00061 0.00000 0.04826 0.04843 -2.50259 D18 2.08854 -0.00005 0.00000 0.01302 0.01291 2.10146 D19 2.94155 0.00064 0.00000 0.03394 0.03472 2.97627 D20 -1.25977 0.00167 0.00000 0.02653 0.02819 -1.23158 D21 0.82383 0.00058 0.00000 0.03380 0.03442 0.85825 D22 0.96956 -0.00001 0.00000 0.02479 0.02465 0.99421 D23 3.05142 0.00102 0.00000 0.01738 0.01812 3.06954 D24 -1.14816 -0.00007 0.00000 0.02466 0.02435 -1.12382 D25 -1.07576 0.00023 0.00000 0.02921 0.02925 -1.04651 D26 1.00610 0.00126 0.00000 0.02180 0.02272 1.02881 D27 3.08970 0.00017 0.00000 0.02908 0.02895 3.11864 D28 -0.24295 -0.00040 0.00000 -0.01702 -0.01711 -0.26006 D29 2.37041 0.00040 0.00000 0.03965 0.03938 2.40979 D30 -2.23584 -0.00030 0.00000 0.00593 0.00649 -2.22935 D31 2.99456 -0.00027 0.00000 0.03720 0.03627 3.03083 D32 0.96798 -0.00166 0.00000 0.02431 0.02267 0.99066 D33 -1.18016 -0.00038 0.00000 0.03824 0.03759 -1.14257 D34 0.76051 -0.00014 0.00000 0.02902 0.02878 0.78929 D35 -1.26607 -0.00154 0.00000 0.01613 0.01518 -1.25089 D36 2.86897 -0.00025 0.00000 0.03006 0.03010 2.89907 D37 -1.28313 0.00064 0.00000 0.03214 0.03186 -1.25127 D38 2.97348 -0.00076 0.00000 0.01925 0.01827 2.99174 D39 0.82533 0.00053 0.00000 0.03318 0.03318 0.85852 D40 -1.27774 -0.00018 0.00000 0.08171 0.08187 -1.19587 D41 0.91352 0.00002 0.00000 0.08496 0.08491 0.99843 D42 2.99299 -0.00148 0.00000 0.07667 0.07645 3.06944 D43 0.50827 0.00082 0.00000 0.09279 0.09292 0.60120 D44 2.69953 0.00102 0.00000 0.09604 0.09596 2.79550 D45 -1.50419 -0.00048 0.00000 0.08774 0.08751 -1.41668 D46 -3.08391 0.00089 0.00000 0.08275 0.08283 -3.00109 D47 -0.89265 0.00109 0.00000 0.08599 0.08587 -0.80679 D48 1.18681 -0.00041 0.00000 0.07770 0.07741 1.26422 D49 1.71030 -0.00052 0.00000 0.00056 0.00078 1.71108 D50 -1.20526 -0.00076 0.00000 0.01284 0.01282 -1.19244 D51 -0.08845 0.00004 0.00000 -0.01076 -0.01083 -0.09928 D52 -3.00400 -0.00020 0.00000 0.00152 0.00121 -3.00279 D53 -2.77059 -0.00012 0.00000 0.00151 0.00130 -2.76929 D54 0.59704 -0.00036 0.00000 0.01379 0.01334 0.61038 D55 -1.50093 0.00108 0.00000 0.09847 0.09878 -1.40215 D56 0.64744 0.00022 0.00000 0.10551 0.10551 0.75295 D57 2.64432 0.00145 0.00000 0.11254 0.11291 2.75723 D58 2.96968 0.00071 0.00000 0.09563 0.09588 3.06555 D59 -1.16514 -0.00016 0.00000 0.10267 0.10261 -1.06253 D60 0.83174 0.00107 0.00000 0.10970 0.11001 0.94175 D61 0.19939 0.00089 0.00000 0.09784 0.09779 0.29718 D62 2.34775 0.00003 0.00000 0.10488 0.10452 2.45227 D63 -1.93855 0.00125 0.00000 0.11191 0.11192 -1.82663 D64 1.09739 0.00150 0.00000 0.02405 0.02377 1.12117 D65 -1.74943 0.00061 0.00000 -0.00671 -0.00716 -1.75659 D66 2.97932 0.00010 0.00000 -0.00160 -0.00134 2.97798 D67 0.13249 -0.00079 0.00000 -0.03236 -0.03227 0.10022 D68 -0.54335 0.00000 0.00000 -0.00517 -0.00430 -0.54765 D69 2.89301 -0.00089 0.00000 -0.03594 -0.03524 2.85778 D70 0.46513 -0.00105 0.00000 -0.12577 -0.12656 0.33857 D71 -1.65943 -0.00181 0.00000 -0.14779 -0.14779 -1.80722 D72 2.60782 -0.00107 0.00000 -0.14520 -0.14582 2.46200 D73 2.66589 -0.00051 0.00000 -0.12901 -0.12967 2.53622 D74 0.54134 -0.00128 0.00000 -0.15103 -0.15090 0.39044 D75 -1.47460 -0.00053 0.00000 -0.14844 -0.14893 -1.62353 D76 -1.58477 -0.00103 0.00000 -0.13200 -0.13218 -1.71695 D77 2.57386 -0.00179 0.00000 -0.15403 -0.15341 2.42045 D78 0.55792 -0.00105 0.00000 -0.15144 -0.15144 0.40647 D79 0.12815 -0.00063 0.00000 -0.05247 -0.05224 0.07591 D80 2.97364 0.00027 0.00000 -0.02053 -0.02027 2.95338 D81 -2.78973 -0.00088 0.00000 -0.04010 -0.04010 -2.82983 D82 0.05577 0.00002 0.00000 -0.00817 -0.00813 0.04764 Item Value Threshold Converged? Maximum Force 0.006869 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.310194 0.001800 NO RMS Displacement 0.053275 0.001200 NO Predicted change in Energy=-2.855381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569848 -0.086080 0.179322 2 6 0 -0.691984 -0.602292 -0.934431 3 6 0 -0.743275 0.776048 -0.792342 4 1 0 -2.874282 -0.226123 1.220136 5 1 0 -0.474926 1.526185 -1.523538 6 1 0 -3.454485 -0.006034 -0.477337 7 8 0 -1.780031 1.091760 0.075812 8 8 0 -1.759291 -1.172471 -0.236319 9 1 0 -0.332904 -1.152772 -1.793346 10 6 0 1.031421 -1.357653 0.334935 11 1 0 0.819754 -2.421896 0.253376 12 6 0 1.185619 1.370759 0.348138 13 1 0 1.133289 2.458205 0.318171 14 6 0 2.165768 -0.811004 -0.511362 15 1 0 2.235227 -1.327544 -1.476350 16 6 0 2.069928 0.722443 -0.700910 17 1 0 1.697460 0.968110 -1.705371 18 6 0 0.716593 -0.688277 1.507537 19 1 0 0.179582 -1.190951 2.307846 20 6 0 0.843842 0.717449 1.521060 21 1 0 0.442182 1.286846 2.355519 22 1 0 3.075659 1.161586 -0.654479 23 1 0 3.099334 -1.035993 0.023310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243500 0.000000 3 C 2.241375 1.386593 0.000000 4 H 1.093429 3.089674 3.097677 0.000000 5 H 3.144492 2.219139 1.081373 4.044162 0.000000 6 H 1.104622 2.862843 2.839285 1.807343 3.509987 7 O 1.421911 2.252609 1.388606 2.060019 2.109490 8 O 1.417746 1.397000 2.266754 2.063986 3.254116 9 H 3.167518 1.081527 2.211506 4.049488 2.696253 10 C 3.822336 2.269798 2.995493 4.161545 3.746936 11 H 4.117149 2.647110 3.709909 4.404764 4.518956 12 C 4.031676 3.010533 2.318406 4.448956 2.506938 13 H 4.495096 3.777205 2.753977 4.907116 2.616660 14 C 4.840311 2.896427 3.325690 5.361182 3.668817 15 H 5.231751 3.064021 3.710045 5.881432 3.935851 16 C 4.791246 3.072069 2.815199 5.388451 2.792669 17 H 4.782604 2.961411 2.612987 5.557483 2.250282 18 C 3.595482 2.820406 3.092718 3.631882 3.938398 19 H 3.648385 3.408592 3.785751 3.382320 4.742437 20 C 3.754890 3.182752 2.806101 3.847770 3.415082 21 H 3.961450 3.959665 3.402242 3.817997 3.993176 22 H 5.841545 4.169505 3.840821 6.390753 3.673534 23 H 5.750330 3.934393 4.326017 6.145923 4.661848 6 7 8 9 10 6 H 0.000000 7 O 2.077239 0.000000 8 O 2.071798 2.285737 0.000000 9 H 3.576472 3.259731 2.111706 0.000000 10 C 4.754998 3.737784 2.854592 2.536324 0.000000 11 H 4.963813 4.374492 2.907290 2.669900 1.088149 12 C 4.909942 2.991167 3.934730 3.641438 2.732798 13 H 5.268110 3.226971 4.675071 4.432536 3.817254 14 C 5.677708 4.419797 3.951252 2.829071 1.517164 15 H 5.925979 4.938069 4.185439 2.593516 2.175042 16 C 5.576719 3.944854 4.297611 3.237815 2.545244 17 H 5.385124 3.909072 4.323116 2.937389 3.164748 18 C 4.669376 3.384006 3.066835 3.494714 1.386426 19 H 4.729451 3.746041 3.198803 4.133264 2.155411 20 C 4.795063 3.018867 3.665580 3.983433 2.397525 21 H 4.988048 3.189569 4.196706 4.874994 3.379843 22 H 6.636075 4.910797 5.385111 4.274526 3.391816 23 H 6.653119 5.323372 4.867470 3.885116 2.115854 11 12 13 14 15 11 H 0.000000 12 C 3.811439 0.000000 13 H 4.890592 1.089117 0.000000 14 C 2.234178 2.541559 3.527302 0.000000 15 H 2.488598 3.422173 4.332028 1.096741 0.000000 16 C 3.515745 1.517504 2.220065 1.548086 2.197971 17 H 4.012381 2.154300 2.575537 2.193221 2.368897 18 C 2.142195 2.409112 3.389480 2.488197 3.408591 19 H 2.479091 3.378598 4.264353 3.469471 4.308651 20 C 3.385718 1.385414 2.135639 2.866076 3.886182 21 H 4.279759 2.142269 2.449591 3.948510 4.973255 22 H 4.330664 2.149708 2.529836 2.177038 2.752738 23 H 2.677712 3.091969 4.020161 1.099109 1.755181 16 17 18 19 20 16 C 0.000000 17 H 1.099103 0.000000 18 C 2.949387 3.745464 0.000000 19 H 4.035727 4.803271 1.086994 0.000000 20 C 2.537806 3.346842 1.411538 2.168471 0.000000 21 H 3.508542 4.262411 2.166907 2.492130 1.087137 22 H 1.098407 1.743915 3.696146 4.764143 3.148211 23 H 2.162468 2.994999 2.828655 3.710535 3.225687 21 22 23 21 H 0.000000 22 H 4.001372 0.000000 23 H 4.230276 2.299851 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582532 -0.018274 0.202170 2 6 0 -0.740297 -0.672618 -0.898420 3 6 0 -0.764487 0.713703 -0.885343 4 1 0 -2.865013 -0.054458 1.257861 5 1 0 -0.500342 1.386844 -1.689379 6 1 0 -3.480709 0.017122 -0.439868 7 8 0 -1.775143 1.129219 -0.028519 8 8 0 -1.800731 -1.154253 -0.126983 9 1 0 -0.410865 -1.307849 -1.709381 10 6 0 0.998919 -1.339181 0.398809 11 1 0 0.767087 -2.402091 0.422151 12 6 0 1.200415 1.375013 0.152366 13 1 0 1.166164 2.455700 0.021532 14 6 0 2.122507 -0.896121 -0.519360 15 1 0 2.160555 -1.501882 -1.432840 16 6 0 2.048740 0.614447 -0.849983 17 1 0 1.657272 0.772273 -1.864809 18 6 0 0.723076 -0.557120 1.509875 19 1 0 0.196260 -0.972267 2.365255 20 6 0 0.874831 0.840983 1.388562 21 1 0 0.502593 1.493583 2.174322 22 1 0 3.062704 1.036461 -0.866706 23 1 0 3.064253 -1.088153 0.013818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702909 1.0040175 0.9318192 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 650.4354145922 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002399 0.002474 0.001785 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489336385 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000148319 0.000699302 0.000338834 2 6 0.000861883 0.000478394 0.000780860 3 6 0.000495023 -0.001068458 -0.000900318 4 1 0.000069971 -0.000096124 0.000008885 5 1 0.000724061 -0.000129275 0.000168054 6 1 -0.000000583 0.000192662 0.000048890 7 8 -0.001128896 0.000253277 -0.000314574 8 8 0.000472244 -0.000655444 -0.000275156 9 1 -0.000881628 -0.000101553 -0.000239831 10 6 -0.000582162 0.001325354 0.000513366 11 1 0.000555047 -0.000151018 0.000398868 12 6 0.000374472 -0.001380871 0.000613182 13 1 -0.000712145 -0.000071250 -0.000251913 14 6 0.000561905 -0.000526745 0.001623884 15 1 -0.000865743 0.000486035 -0.000161105 16 6 -0.001384384 0.000971135 -0.000926451 17 1 0.000518539 0.001054538 -0.000623878 18 6 0.000001722 0.000427941 -0.001058714 19 1 0.000174373 -0.000000218 0.000085672 20 6 0.000227582 -0.000297092 0.000154484 21 1 0.000071593 -0.000032146 0.000032571 22 1 0.000096431 -0.000419821 0.000887962 23 1 0.000499014 -0.000958626 -0.000903574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623884 RMS 0.000638016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794069 RMS 0.000277874 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 --- -0.03890 0.00112 0.00269 0.00444 0.00509 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02844 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05184 0.05468 0.07193 0.07198 0.07504 Eigenvalues --- 0.07547 0.07945 0.08534 0.09165 0.09437 Eigenvalues --- 0.09622 0.10141 0.10668 0.10960 0.11796 Eigenvalues --- 0.11858 0.12599 0.14482 0.18302 0.18957 Eigenvalues --- 0.23051 0.25465 0.25616 0.25740 0.28546 Eigenvalues --- 0.29097 0.29878 0.30400 0.31494 0.31894 Eigenvalues --- 0.31931 0.32752 0.33965 0.35269 0.35270 Eigenvalues --- 0.35970 0.36064 0.37317 0.38792 0.39094 Eigenvalues --- 0.41409 0.41509 0.43822 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 -0.56254 -0.56047 -0.17478 0.17405 0.15845 D29 R5 D68 D13 D54 1 -0.15407 0.12329 -0.12049 0.11521 0.11432 RFO step: Lambda0=2.643673451D-07 Lambda=-1.38599864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06254177 RMS(Int)= 0.00215898 Iteration 2 RMS(Cart)= 0.00275694 RMS(Int)= 0.00049566 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00049565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06628 0.00000 0.00000 0.00040 0.00040 2.06668 R2 2.08743 -0.00001 0.00000 -0.00049 -0.00049 2.08694 R3 2.68702 -0.00049 0.00000 -0.00679 -0.00642 2.68060 R4 2.67915 0.00059 0.00000 0.01107 0.01162 2.69078 R5 2.62028 -0.00058 0.00000 -0.00529 -0.00601 2.61427 R6 2.63995 0.00001 0.00000 -0.00641 -0.00649 2.63346 R7 2.04379 -0.00005 0.00000 -0.00017 -0.00017 2.04362 R8 4.28930 -0.00007 0.00000 0.03032 0.03025 4.31955 R9 2.04350 -0.00002 0.00000 -0.00068 -0.00068 2.04282 R10 2.62409 0.00068 0.00000 0.00908 0.00879 2.63287 R11 4.38115 -0.00023 0.00000 -0.01646 -0.01646 4.36469 R12 2.05630 0.00001 0.00000 0.00096 0.00096 2.05727 R13 2.86702 -0.00032 0.00000 -0.00232 -0.00238 2.86465 R14 2.61996 -0.00079 0.00000 -0.00800 -0.00797 2.61199 R15 2.05813 -0.00003 0.00000 0.00014 0.00014 2.05827 R16 2.86767 -0.00062 0.00000 -0.00481 -0.00475 2.86292 R17 2.61805 -0.00029 0.00000 -0.00508 -0.00497 2.61308 R18 2.07254 -0.00014 0.00000 0.00094 0.00094 2.07348 R19 2.92546 0.00058 0.00000 0.01341 0.01341 2.93886 R20 2.07701 0.00018 0.00000 0.00035 0.00035 2.07736 R21 2.07700 0.00063 0.00000 0.00244 0.00244 2.07944 R22 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 R23 2.05412 -0.00002 0.00000 -0.00001 -0.00001 2.05411 R24 2.66742 -0.00070 0.00000 -0.00395 -0.00382 2.66360 R25 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 A1 1.93068 0.00002 0.00000 -0.00025 -0.00025 1.93043 A2 1.90714 0.00011 0.00000 0.00807 0.00801 1.91515 A3 1.91782 -0.00002 0.00000 -0.00782 -0.00795 1.90987 A4 1.91935 -0.00014 0.00000 -0.00368 -0.00353 1.91583 A5 1.91677 0.00016 0.00000 0.00174 0.00197 1.91874 A6 1.87113 -0.00014 0.00000 0.00201 0.00182 1.87295 A7 1.90313 0.00012 0.00000 0.00211 0.00188 1.90501 A8 2.21382 0.00006 0.00000 0.00305 0.00312 2.21694 A9 1.87715 -0.00017 0.00000 -0.00291 -0.00475 1.87241 A10 2.02950 -0.00027 0.00000 -0.00262 -0.00241 2.02708 A11 1.73635 0.00011 0.00000 0.02075 0.02182 1.75817 A12 1.59346 0.00019 0.00000 -0.01936 -0.01861 1.57485 A13 2.22824 0.00017 0.00000 -0.00322 -0.00312 2.22511 A14 1.89409 -0.00003 0.00000 0.00492 0.00469 1.89878 A15 1.84899 0.00005 0.00000 0.01290 0.01128 1.86027 A16 2.03790 -0.00009 0.00000 -0.00550 -0.00535 2.03256 A17 1.51899 -0.00013 0.00000 0.00515 0.00579 1.52479 A18 1.82896 -0.00001 0.00000 -0.01367 -0.01266 1.81631 A19 1.84616 0.00009 0.00000 0.00611 0.00491 1.85107 A20 1.84476 -0.00001 0.00000 0.00230 0.00163 1.84639 A21 1.70708 0.00002 0.00000 0.01853 0.01898 1.72606 A22 1.70705 -0.00026 0.00000 -0.02492 -0.02552 1.68153 A23 1.71116 0.00034 0.00000 -0.00253 -0.00246 1.70870 A24 2.04432 -0.00017 0.00000 -0.01201 -0.01152 2.03279 A25 2.08452 -0.00006 0.00000 -0.00699 -0.00701 2.07751 A26 2.05738 0.00018 0.00000 0.02295 0.02260 2.07998 A27 1.77482 -0.00012 0.00000 -0.02467 -0.02412 1.75070 A28 1.60598 -0.00039 0.00000 -0.00476 -0.00542 1.60056 A29 1.66118 0.00037 0.00000 0.02894 0.02882 1.69000 A30 2.02144 -0.00028 0.00000 -0.00220 -0.00195 2.01950 A31 2.07405 -0.00009 0.00000 -0.00235 -0.00206 2.07199 A32 2.12653 0.00042 0.00000 0.00431 0.00379 2.13032 A33 1.94815 0.00001 0.00000 -0.01270 -0.01204 1.93611 A34 1.95942 -0.00021 0.00000 0.00762 0.00531 1.96473 A35 1.86497 0.00014 0.00000 0.01104 0.01149 1.87647 A36 1.94197 -0.00009 0.00000 -0.01121 -0.01065 1.93132 A37 1.85232 -0.00016 0.00000 -0.00868 -0.00891 1.84341 A38 1.89116 0.00034 0.00000 0.01501 0.01558 1.90674 A39 1.95478 -0.00034 0.00000 0.00473 0.00296 1.95774 A40 1.91644 -0.00013 0.00000 -0.00200 -0.00147 1.91497 A41 1.91086 0.00011 0.00000 -0.00727 -0.00683 1.90403 A42 1.93294 0.00068 0.00000 0.01237 0.01262 1.94556 A43 1.91151 -0.00023 0.00000 -0.00926 -0.00846 1.90305 A44 1.83336 -0.00007 0.00000 0.00088 0.00063 1.83399 A45 2.10787 -0.00006 0.00000 -0.00420 -0.00394 2.10392 A46 2.05833 0.00019 0.00000 0.00564 0.00506 2.06339 A47 2.09211 -0.00012 0.00000 -0.00078 -0.00052 2.09159 A48 2.07573 -0.00020 0.00000 -0.00406 -0.00459 2.07114 A49 2.08749 0.00015 0.00000 0.00329 0.00358 2.09107 A50 2.08938 0.00004 0.00000 0.00248 0.00267 2.09205 D1 2.42358 -0.00018 0.00000 -0.05448 -0.05437 2.36921 D2 -1.73728 -0.00016 0.00000 -0.05195 -0.05179 -1.78906 D3 0.34590 -0.00013 0.00000 -0.05073 -0.05033 0.29558 D4 -2.36955 0.00001 0.00000 0.00900 0.00901 -2.36055 D5 1.78607 -0.00011 0.00000 0.01326 0.01320 1.79926 D6 -0.29877 0.00005 0.00000 0.01552 0.01526 -0.28351 D7 -2.52683 -0.00015 0.00000 -0.04873 -0.04884 -2.57567 D8 0.07655 -0.00010 0.00000 -0.05760 -0.05758 0.01897 D9 2.03251 -0.00010 0.00000 -0.06490 -0.06456 1.96794 D10 0.04847 -0.00040 0.00000 -0.04486 -0.04481 0.00366 D11 2.65184 -0.00034 0.00000 -0.05373 -0.05354 2.59830 D12 -1.67538 -0.00034 0.00000 -0.06103 -0.06053 -1.73591 D13 1.88923 -0.00025 0.00000 -0.07207 -0.07248 1.81675 D14 -1.79058 -0.00020 0.00000 -0.08093 -0.08121 -1.87180 D15 0.16538 -0.00020 0.00000 -0.08823 -0.08820 0.07718 D16 0.13964 -0.00001 0.00000 0.02454 0.02480 0.16444 D17 -2.50259 0.00010 0.00000 0.01926 0.01942 -2.48317 D18 2.10146 -0.00011 0.00000 0.03117 0.02995 2.13141 D19 2.97627 0.00005 0.00000 0.07093 0.07093 3.04721 D20 -1.23158 -0.00019 0.00000 0.05700 0.05722 -1.17436 D21 0.85825 0.00002 0.00000 0.07421 0.07407 0.93231 D22 0.99421 -0.00008 0.00000 0.06087 0.06124 1.05545 D23 3.06954 -0.00031 0.00000 0.04695 0.04753 3.11707 D24 -1.12382 -0.00010 0.00000 0.06416 0.06438 -1.05944 D25 -1.04651 0.00015 0.00000 0.06511 0.06526 -0.98125 D26 1.02881 -0.00009 0.00000 0.05118 0.05155 1.08036 D27 3.11864 0.00012 0.00000 0.06839 0.06839 -3.09615 D28 -0.26006 0.00006 0.00000 0.06482 0.06473 -0.19533 D29 2.40979 0.00019 0.00000 0.05739 0.05741 2.46720 D30 -2.22935 0.00002 0.00000 0.05453 0.05595 -2.17340 D31 3.03083 0.00026 0.00000 0.07962 0.07991 3.11075 D32 0.99066 0.00066 0.00000 0.08664 0.08642 1.07708 D33 -1.14257 0.00025 0.00000 0.08006 0.08034 -1.06223 D34 0.78929 0.00012 0.00000 0.07928 0.07937 0.86866 D35 -1.25089 0.00052 0.00000 0.08630 0.08587 -1.16501 D36 2.89907 0.00011 0.00000 0.07971 0.07979 2.97886 D37 -1.25127 0.00024 0.00000 0.08463 0.08433 -1.16694 D38 2.99174 0.00065 0.00000 0.09165 0.09083 3.08257 D39 0.85852 0.00023 0.00000 0.08506 0.08475 0.94326 D40 -1.19587 0.00058 0.00000 0.09542 0.09501 -1.10086 D41 0.99843 0.00030 0.00000 0.07640 0.07559 1.07402 D42 3.06944 0.00068 0.00000 0.10604 0.10536 -3.10838 D43 0.60120 0.00041 0.00000 0.09978 0.09998 0.70117 D44 2.79550 0.00014 0.00000 0.08077 0.08055 2.87605 D45 -1.41668 0.00052 0.00000 0.11041 0.11033 -1.30635 D46 -3.00109 0.00028 0.00000 0.10659 0.10712 -2.89397 D47 -0.80679 0.00001 0.00000 0.08758 0.08770 -0.71909 D48 1.26422 0.00039 0.00000 0.11722 0.11747 1.38169 D49 1.71108 0.00015 0.00000 0.01636 0.01687 1.72795 D50 -1.19244 0.00011 0.00000 0.01333 0.01410 -1.17834 D51 -0.09928 -0.00007 0.00000 -0.00201 -0.00203 -0.10131 D52 -3.00279 -0.00011 0.00000 -0.00504 -0.00480 -3.00760 D53 -2.76929 0.00009 0.00000 -0.00788 -0.00842 -2.77771 D54 0.61038 0.00005 0.00000 -0.01091 -0.01119 0.59918 D55 -1.40215 -0.00032 0.00000 0.04787 0.04864 -1.35350 D56 0.75295 0.00022 0.00000 0.06564 0.06594 0.81889 D57 2.75723 0.00012 0.00000 0.06150 0.06208 2.81931 D58 3.06555 0.00006 0.00000 0.07831 0.07867 -3.13896 D59 -1.06253 0.00060 0.00000 0.09608 0.09596 -0.96657 D60 0.94175 0.00050 0.00000 0.09194 0.09211 1.03386 D61 0.29718 -0.00008 0.00000 0.07960 0.07982 0.37700 D62 2.45227 0.00046 0.00000 0.09736 0.09711 2.54939 D63 -1.82663 0.00036 0.00000 0.09323 0.09326 -1.73337 D64 1.12117 -0.00015 0.00000 0.00612 0.00546 1.12662 D65 -1.75659 -0.00015 0.00000 -0.00149 -0.00204 -1.75863 D66 2.97798 -0.00009 0.00000 -0.00596 -0.00602 2.97196 D67 0.10022 -0.00009 0.00000 -0.01357 -0.01351 0.08671 D68 -0.54765 0.00002 0.00000 -0.00720 -0.00713 -0.55478 D69 2.85778 0.00002 0.00000 -0.01481 -0.01462 2.84316 D70 0.33857 0.00000 0.00000 -0.11208 -0.11197 0.22659 D71 -1.80722 -0.00008 0.00000 -0.12186 -0.12153 -1.92874 D72 2.46200 -0.00024 0.00000 -0.12457 -0.12447 2.33753 D73 2.53622 -0.00022 0.00000 -0.13189 -0.13213 2.40409 D74 0.39044 -0.00030 0.00000 -0.14167 -0.14169 0.24875 D75 -1.62353 -0.00047 0.00000 -0.14438 -0.14463 -1.76816 D76 -1.71695 -0.00026 0.00000 -0.13974 -0.13972 -1.85667 D77 2.42045 -0.00034 0.00000 -0.14952 -0.14927 2.27117 D78 0.40647 -0.00051 0.00000 -0.15223 -0.15221 0.25426 D79 0.07591 -0.00005 0.00000 -0.02689 -0.02707 0.04884 D80 2.95338 -0.00003 0.00000 -0.01915 -0.01944 2.93394 D81 -2.82983 -0.00010 0.00000 -0.02940 -0.02934 -2.85917 D82 0.04764 -0.00008 0.00000 -0.02165 -0.02170 0.02594 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.254930 0.001800 NO RMS Displacement 0.062675 0.001200 NO Predicted change in Energy=-1.026777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574862 -0.032687 0.171944 2 6 0 -0.701811 -0.643689 -0.908697 3 6 0 -0.721109 0.737701 -0.836448 4 1 0 -2.865300 -0.102708 1.223987 5 1 0 -0.405979 1.440655 -1.594827 6 1 0 -3.468210 0.002601 -0.476361 7 8 0 -1.788311 1.130156 -0.031327 8 8 0 -1.768984 -1.154888 -0.172597 9 1 0 -0.363347 -1.247607 -1.739498 10 6 0 1.066300 -1.364715 0.347811 11 1 0 0.894472 -2.437601 0.280202 12 6 0 1.149036 1.361149 0.367114 13 1 0 1.050400 2.445320 0.332790 14 6 0 2.150251 -0.796324 -0.546587 15 1 0 2.124636 -1.263667 -1.538991 16 6 0 2.073407 0.752260 -0.667291 17 1 0 1.758692 1.062609 -1.675012 18 6 0 0.746769 -0.706795 1.520645 19 1 0 0.244088 -1.231471 2.329080 20 6 0 0.819706 0.700744 1.536512 21 1 0 0.394350 1.255495 2.369029 22 1 0 3.080784 1.172016 -0.540504 23 1 0 3.119653 -1.078251 -0.111593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247094 0.000000 3 C 2.246498 1.383413 0.000000 4 H 1.093641 3.085723 3.090184 0.000000 5 H 3.161688 2.214223 1.081014 4.046720 0.000000 6 H 1.104361 2.873598 2.866461 1.807145 3.563176 7 O 1.418515 2.257607 1.393256 2.062928 2.109926 8 O 1.423897 1.393566 2.262882 2.063841 3.258430 9 H 3.165508 1.081436 2.210190 4.043860 2.692490 10 C 3.881145 2.285805 3.002907 4.221116 3.716390 11 H 4.222750 2.679500 3.733571 4.525301 4.499753 12 C 3.980991 3.012094 2.309695 4.357982 2.504717 13 H 4.394191 3.762115 2.724210 4.755984 2.616505 14 C 4.840054 2.879007 3.268327 5.363934 3.554883 15 H 5.150524 2.961494 3.549269 5.820768 3.704118 16 C 4.788200 3.115893 2.799669 5.357120 2.735246 17 H 4.836384 3.090755 2.637834 5.580632 2.198897 18 C 3.647828 2.829147 3.130035 3.674231 3.955571 19 H 3.746572 3.423947 3.850949 3.487640 4.791649 20 C 3.731361 3.178296 2.829561 3.784505 3.443118 21 H 3.911881 3.943597 3.433284 3.712297 4.048082 22 H 5.826253 4.211933 3.838047 6.332003 3.652572 23 H 5.796646 3.927825 4.309820 6.209278 4.579842 6 7 8 9 10 6 H 0.000000 7 O 2.071593 0.000000 8 O 2.078321 2.289488 0.000000 9 H 3.577528 3.256091 2.107034 0.000000 10 C 4.807347 3.810109 2.890274 2.532678 0.000000 11 H 5.055686 4.474737 2.990716 2.660335 1.088659 12 C 4.886314 2.973234 3.890575 3.678413 2.727188 13 H 5.199946 3.149685 4.600635 4.464388 3.810098 14 C 5.675413 4.414645 3.953333 2.818664 1.515905 15 H 5.832027 4.828519 4.127850 2.496101 2.165712 16 C 5.595352 3.931937 4.318091 3.329694 2.554659 17 H 5.466341 3.909922 4.429338 3.137563 3.234675 18 C 4.717767 3.494229 3.065432 3.486168 1.382208 19 H 4.813999 3.908894 3.211964 4.113704 2.149235 20 C 4.788035 3.073152 3.614656 3.990980 2.395817 21 H 4.958362 3.246756 4.117016 4.870278 3.376735 22 H 6.652891 4.895825 5.391668 4.376551 3.358907 23 H 6.685898 5.382529 4.889619 3.848382 2.123529 11 12 13 14 15 11 H 0.000000 12 C 3.808262 0.000000 13 H 4.885693 1.089189 0.000000 14 C 2.225837 2.547934 3.534293 0.000000 15 H 2.490158 3.387431 4.291169 1.097238 0.000000 16 C 3.530275 1.514992 2.216564 1.555180 2.196917 17 H 4.101366 2.151995 2.538668 2.209591 2.358808 18 C 2.134527 2.401842 3.382162 2.500245 3.401470 19 H 2.464883 3.374896 4.260764 3.477394 4.301101 20 C 3.381289 1.382782 2.132067 2.889786 3.875626 21 H 4.272268 2.142050 2.447929 3.974162 4.961117 22 H 4.299169 2.142706 2.550765 2.177221 2.800669 23 H 2.636810 3.172249 4.110333 1.099292 1.749829 16 17 18 19 20 16 C 0.000000 17 H 1.100392 0.000000 18 C 2.945484 3.790383 0.000000 19 H 4.032349 4.856911 1.086987 0.000000 20 C 2.535975 3.365491 1.409517 2.166323 0.000000 21 H 3.505955 4.272341 2.166687 2.491821 1.087088 22 H 1.098671 1.745568 3.636742 4.696606 3.106214 23 H 2.180413 2.979895 2.903922 3.774816 3.342280 21 22 23 21 H 0.000000 22 H 3.960969 0.000000 23 H 4.362010 2.291108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583706 -0.018029 0.213151 2 6 0 -0.746310 -0.663113 -0.908131 3 6 0 -0.759324 0.719725 -0.870409 4 1 0 -2.842112 -0.060355 1.274983 5 1 0 -0.465413 1.402107 -1.655623 6 1 0 -3.496312 0.004181 -0.408356 7 8 0 -1.800301 1.136371 -0.043406 8 8 0 -1.792027 -1.151570 -0.127161 9 1 0 -0.435135 -1.289093 -1.733251 10 6 0 1.057186 -1.358717 0.311887 11 1 0 0.880216 -2.432322 0.276788 12 6 0 1.148504 1.366438 0.259477 13 1 0 1.052061 2.449754 0.200666 14 6 0 2.115011 -0.817149 -0.629218 15 1 0 2.057749 -1.309330 -1.608203 16 6 0 2.039083 0.728163 -0.786791 17 1 0 1.694680 1.014108 -1.792020 18 6 0 0.775532 -0.670177 1.476826 19 1 0 0.296210 -1.172378 2.313238 20 6 0 0.853065 0.737033 1.454738 21 1 0 0.454947 1.314228 2.285466 22 1 0 3.051091 1.147242 -0.701410 23 1 0 3.096400 -1.091594 -0.216910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560342 1.0006629 0.9302585 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 649.6082104515 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.030355 -0.002384 -0.006428 Ang= -3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490109823 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000418576 -0.002192806 -0.000552522 2 6 0.001044477 -0.000784888 0.000420934 3 6 -0.002524801 0.000717863 0.000650145 4 1 -0.000001824 0.000292095 0.000009852 5 1 -0.000195853 0.000036285 -0.000033373 6 1 -0.000064179 -0.000408984 0.000064814 7 8 0.002200005 0.000636314 -0.000181075 8 8 -0.001921711 0.001600563 0.000207669 9 1 0.000345559 0.000016548 -0.000017046 10 6 0.000734926 -0.001181030 -0.000830809 11 1 0.000060875 0.000005685 -0.000165983 12 6 -0.000300572 0.001732617 -0.001227047 13 1 -0.000068652 0.000055617 -0.000089920 14 6 -0.000824731 0.000300337 -0.001319130 15 1 -0.000477825 -0.000254040 -0.000003477 16 6 0.001101968 -0.000349378 0.001014846 17 1 0.000950082 -0.000676526 0.000433598 18 6 -0.000118202 -0.000480608 0.001246496 19 1 -0.000074100 -0.000069493 -0.000023854 20 6 -0.000027750 0.000471948 0.000039564 21 1 0.000000650 0.000020769 -0.000001127 22 1 -0.000144397 0.000157427 0.000476576 23 1 -0.000112521 0.000353684 -0.000119130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524801 RMS 0.000788791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640954 RMS 0.000359606 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00121 0.00273 0.00452 0.00510 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02537 0.02845 0.03222 0.03510 Eigenvalues --- 0.03618 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05187 0.05472 0.07202 0.07223 0.07508 Eigenvalues --- 0.07550 0.07946 0.08543 0.09210 0.09459 Eigenvalues --- 0.09648 0.10155 0.10676 0.10966 0.11807 Eigenvalues --- 0.11868 0.12631 0.14530 0.18470 0.18988 Eigenvalues --- 0.23134 0.25516 0.25764 0.25810 0.28633 Eigenvalues --- 0.29226 0.29885 0.30411 0.31508 0.31906 Eigenvalues --- 0.31977 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37378 0.38793 0.39105 Eigenvalues --- 0.41488 0.41587 0.43854 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 0.56201 0.56141 0.17521 -0.17382 -0.15771 D29 R5 D68 D54 D61 1 0.15424 -0.12361 0.11990 -0.11519 -0.11489 RFO step: Lambda0=1.471089178D-07 Lambda=-6.07982076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03603990 RMS(Int)= 0.00094825 Iteration 2 RMS(Cart)= 0.00116327 RMS(Int)= 0.00028007 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 -0.00001 0.00000 0.00017 0.00017 2.06685 R2 2.08694 0.00000 0.00000 0.00009 0.00009 2.08703 R3 2.68060 0.00127 0.00000 0.01112 0.01124 2.69184 R4 2.69078 -0.00164 0.00000 -0.01310 -0.01297 2.67781 R5 2.61427 0.00063 0.00000 -0.00115 -0.00136 2.61291 R6 2.63346 0.00045 0.00000 0.00467 0.00463 2.63809 R7 2.04362 0.00011 0.00000 0.00012 0.00012 2.04373 R8 4.31955 -0.00010 0.00000 0.00119 0.00116 4.32071 R9 2.04282 -0.00001 0.00000 0.00018 0.00018 2.04300 R10 2.63287 -0.00146 0.00000 -0.00775 -0.00781 2.62506 R11 4.36469 0.00052 0.00000 0.01576 0.01575 4.38044 R12 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R13 2.86465 -0.00003 0.00000 -0.00248 -0.00242 2.86223 R14 2.61199 0.00106 0.00000 0.00172 0.00173 2.61372 R15 2.05827 0.00007 0.00000 -0.00022 -0.00022 2.05804 R16 2.86292 0.00045 0.00000 -0.00225 -0.00225 2.86067 R17 2.61308 0.00056 0.00000 -0.00010 -0.00015 2.61293 R18 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R19 2.93886 -0.00009 0.00000 0.00447 0.00457 2.94344 R20 2.07736 -0.00024 0.00000 -0.00083 -0.00083 2.07654 R21 2.07944 -0.00086 0.00000 -0.00279 -0.00279 2.07665 R22 2.07619 -0.00002 0.00000 -0.00011 -0.00011 2.07607 R23 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R24 2.66360 0.00104 0.00000 0.00406 0.00402 2.66762 R25 2.05430 0.00001 0.00000 0.00000 0.00000 2.05430 A1 1.93043 -0.00005 0.00000 -0.00105 -0.00106 1.92937 A2 1.91515 -0.00027 0.00000 -0.00776 -0.00778 1.90737 A3 1.90987 0.00012 0.00000 0.00735 0.00734 1.91720 A4 1.91583 0.00028 0.00000 0.00192 0.00190 1.91773 A5 1.91874 -0.00031 0.00000 -0.00068 -0.00070 1.91803 A6 1.87295 0.00025 0.00000 0.00026 0.00032 1.87327 A7 1.90501 -0.00033 0.00000 -0.00467 -0.00461 1.90040 A8 2.21694 -0.00012 0.00000 0.00133 0.00114 2.21808 A9 1.87241 0.00039 0.00000 0.00321 0.00299 1.87539 A10 2.02708 0.00030 0.00000 0.00041 0.00052 2.02760 A11 1.75817 0.00022 0.00000 0.01747 0.01765 1.77582 A12 1.57485 -0.00026 0.00000 -0.01266 -0.01258 1.56228 A13 2.22511 -0.00019 0.00000 -0.00165 -0.00187 2.22324 A14 1.89878 0.00024 0.00000 0.00488 0.00501 1.90378 A15 1.86027 -0.00013 0.00000 0.00015 -0.00008 1.86020 A16 2.03256 0.00001 0.00000 0.00207 0.00212 2.03467 A17 1.52479 0.00004 0.00000 0.00370 0.00381 1.52860 A18 1.81631 -0.00006 0.00000 -0.01578 -0.01564 1.80067 A19 1.85107 -0.00024 0.00000 -0.00403 -0.00421 1.84687 A20 1.84639 0.00008 0.00000 0.00407 0.00391 1.85030 A21 1.72606 0.00006 0.00000 0.00327 0.00322 1.72928 A22 1.68153 0.00025 0.00000 -0.01659 -0.01686 1.66467 A23 1.70870 -0.00033 0.00000 0.00100 0.00134 1.71005 A24 2.03279 0.00010 0.00000 -0.00628 -0.00588 2.02691 A25 2.07751 0.00011 0.00000 0.00087 0.00087 2.07838 A26 2.07998 -0.00020 0.00000 0.01094 0.01044 2.09042 A27 1.75070 0.00004 0.00000 -0.00708 -0.00707 1.74363 A28 1.60056 0.00056 0.00000 0.02215 0.02181 1.62237 A29 1.69000 -0.00042 0.00000 -0.00247 -0.00212 1.68789 A30 2.01950 0.00035 0.00000 0.00284 0.00328 2.02278 A31 2.07199 0.00019 0.00000 0.00421 0.00417 2.07616 A32 2.13032 -0.00061 0.00000 -0.01193 -0.01242 2.11790 A33 1.93611 -0.00009 0.00000 -0.00779 -0.00717 1.92894 A34 1.96473 0.00032 0.00000 0.00570 0.00408 1.96881 A35 1.87647 -0.00024 0.00000 0.00194 0.00231 1.87878 A36 1.93132 0.00010 0.00000 0.00218 0.00264 1.93396 A37 1.84341 0.00017 0.00000 -0.00173 -0.00198 1.84143 A38 1.90674 -0.00028 0.00000 -0.00070 -0.00020 1.90654 A39 1.95774 0.00043 0.00000 0.00991 0.00826 1.96600 A40 1.91497 0.00026 0.00000 0.00480 0.00525 1.92022 A41 1.90403 -0.00025 0.00000 -0.01036 -0.00977 1.89426 A42 1.94556 -0.00085 0.00000 -0.00748 -0.00699 1.93856 A43 1.90305 0.00035 0.00000 0.00176 0.00225 1.90531 A44 1.83399 0.00004 0.00000 0.00050 0.00025 1.83424 A45 2.10392 0.00004 0.00000 -0.00354 -0.00340 2.10052 A46 2.06339 -0.00024 0.00000 0.00230 0.00198 2.06537 A47 2.09159 0.00017 0.00000 -0.00048 -0.00030 2.09129 A48 2.07114 0.00025 0.00000 0.00148 0.00112 2.07226 A49 2.09107 -0.00013 0.00000 0.00209 0.00225 2.09332 A50 2.09205 -0.00010 0.00000 -0.00300 -0.00280 2.08925 D1 2.36921 0.00026 0.00000 0.00617 0.00617 2.37538 D2 -1.78906 0.00020 0.00000 0.00110 0.00109 -1.78797 D3 0.29558 0.00013 0.00000 0.00152 0.00151 0.29709 D4 -2.36055 0.00023 0.00000 0.01109 0.01108 -2.34946 D5 1.79926 0.00042 0.00000 0.00810 0.00810 1.80737 D6 -0.28351 0.00012 0.00000 0.00601 0.00602 -0.27750 D7 -2.57567 0.00021 0.00000 0.00240 0.00236 -2.57330 D8 0.01897 0.00037 0.00000 0.01392 0.01392 0.03289 D9 1.96794 0.00035 0.00000 -0.00194 -0.00183 1.96611 D10 0.00366 0.00000 0.00000 -0.00340 -0.00339 0.00027 D11 2.59830 0.00016 0.00000 0.00812 0.00816 2.60646 D12 -1.73591 0.00014 0.00000 -0.00774 -0.00759 -1.74350 D13 1.81675 -0.00008 0.00000 -0.01709 -0.01725 1.79950 D14 -1.87180 0.00008 0.00000 -0.00556 -0.00570 -1.87749 D15 0.07718 0.00006 0.00000 -0.02142 -0.02145 0.05573 D16 0.16444 -0.00021 0.00000 -0.01133 -0.01131 0.15313 D17 -2.48317 0.00009 0.00000 -0.00681 -0.00672 -2.48989 D18 2.13141 0.00021 0.00000 -0.00143 -0.00154 2.12987 D19 3.04721 0.00013 0.00000 0.01790 0.01813 3.06534 D20 -1.17436 0.00031 0.00000 0.00816 0.00878 -1.16559 D21 0.93231 0.00009 0.00000 0.01588 0.01603 0.94834 D22 1.05545 0.00027 0.00000 0.01449 0.01454 1.06999 D23 3.11707 0.00045 0.00000 0.00475 0.00518 3.12225 D24 -1.05944 0.00023 0.00000 0.01248 0.01243 -1.04701 D25 -0.98125 0.00000 0.00000 0.01504 0.01507 -0.96618 D26 1.08036 0.00018 0.00000 0.00530 0.00571 1.08607 D27 -3.09615 -0.00004 0.00000 0.01302 0.01296 -3.08318 D28 -0.19533 -0.00015 0.00000 -0.00858 -0.00861 -0.20393 D29 2.46720 -0.00009 0.00000 0.00005 0.00000 2.46720 D30 -2.17340 -0.00008 0.00000 -0.00325 -0.00312 -2.17651 D31 3.11075 -0.00021 0.00000 0.01697 0.01671 3.12745 D32 1.07708 -0.00069 0.00000 0.01011 0.00950 1.08658 D33 -1.06223 -0.00012 0.00000 0.01891 0.01874 -1.04349 D34 0.86866 0.00000 0.00000 0.01742 0.01739 0.88605 D35 -1.16501 -0.00049 0.00000 0.01056 0.01019 -1.15482 D36 2.97886 0.00009 0.00000 0.01936 0.01943 2.99829 D37 -1.16694 -0.00002 0.00000 0.01550 0.01539 -1.15155 D38 3.08257 -0.00050 0.00000 0.00864 0.00819 3.09076 D39 0.94326 0.00007 0.00000 0.01744 0.01743 0.96069 D40 -1.10086 -0.00030 0.00000 0.06648 0.06653 -1.03433 D41 1.07402 0.00000 0.00000 0.06765 0.06754 1.14156 D42 -3.10838 -0.00032 0.00000 0.07155 0.07135 -3.03703 D43 0.70117 -0.00007 0.00000 0.05984 0.05994 0.76111 D44 2.87605 0.00023 0.00000 0.06101 0.06095 2.93700 D45 -1.30635 -0.00009 0.00000 0.06490 0.06476 -1.24159 D46 -2.89397 -0.00002 0.00000 0.07259 0.07269 -2.82127 D47 -0.71909 0.00028 0.00000 0.07376 0.07370 -0.64539 D48 1.38169 -0.00004 0.00000 0.07766 0.07752 1.45921 D49 1.72795 -0.00008 0.00000 0.00470 0.00481 1.73277 D50 -1.17834 0.00004 0.00000 0.01292 0.01292 -1.16542 D51 -0.10131 0.00002 0.00000 -0.00002 -0.00006 -0.10137 D52 -3.00760 0.00014 0.00000 0.00820 0.00804 -2.99956 D53 -2.77771 -0.00003 0.00000 -0.01135 -0.01154 -2.78926 D54 0.59918 0.00009 0.00000 -0.00312 -0.00344 0.59574 D55 -1.35350 0.00081 0.00000 0.06947 0.06954 -1.28397 D56 0.81889 0.00021 0.00000 0.07041 0.07034 0.88922 D57 2.81931 0.00026 0.00000 0.06790 0.06806 2.88738 D58 -3.13896 0.00044 0.00000 0.06594 0.06598 -3.07298 D59 -0.96657 -0.00016 0.00000 0.06688 0.06678 -0.89979 D60 1.03386 -0.00011 0.00000 0.06436 0.06451 1.09837 D61 0.37700 0.00058 0.00000 0.07913 0.07905 0.45605 D62 2.54939 -0.00001 0.00000 0.08007 0.07985 2.62924 D63 -1.73337 0.00004 0.00000 0.07756 0.07758 -1.65579 D64 1.12662 0.00019 0.00000 0.01122 0.01114 1.13776 D65 -1.75863 0.00012 0.00000 0.00920 0.00904 -1.74959 D66 2.97196 0.00004 0.00000 0.00260 0.00271 2.97467 D67 0.08671 -0.00003 0.00000 0.00057 0.00061 0.08732 D68 -0.55478 -0.00009 0.00000 -0.01139 -0.01107 -0.56585 D69 2.84316 -0.00015 0.00000 -0.01342 -0.01317 2.82999 D70 0.22659 -0.00057 0.00000 -0.10206 -0.10228 0.12431 D71 -1.92874 -0.00059 0.00000 -0.11008 -0.11003 -2.03877 D72 2.33753 -0.00038 0.00000 -0.10748 -0.10769 2.22983 D73 2.40409 -0.00038 0.00000 -0.10637 -0.10664 2.29745 D74 0.24875 -0.00040 0.00000 -0.11440 -0.11439 0.13436 D75 -1.76816 -0.00018 0.00000 -0.11179 -0.11206 -1.88022 D76 -1.85667 -0.00028 0.00000 -0.10764 -0.10766 -1.96433 D77 2.27117 -0.00030 0.00000 -0.11567 -0.11540 2.15577 D78 0.25426 -0.00008 0.00000 -0.11306 -0.11307 0.14119 D79 0.04884 -0.00015 0.00000 -0.02560 -0.02557 0.02327 D80 2.93394 -0.00008 0.00000 -0.02281 -0.02272 2.91122 D81 -2.85917 -0.00001 0.00000 -0.01700 -0.01708 -2.87624 D82 0.02594 0.00005 0.00000 -0.01421 -0.01422 0.01171 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.193059 0.001800 NO RMS Displacement 0.035978 0.001200 NO Predicted change in Energy=-3.667873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578540 -0.030589 0.172537 2 6 0 -0.705707 -0.662785 -0.895714 3 6 0 -0.726733 0.719006 -0.850400 4 1 0 -2.867117 -0.074432 1.226599 5 1 0 -0.407762 1.405959 -1.621857 6 1 0 -3.473795 -0.002974 -0.473584 7 8 0 -1.784648 1.131016 -0.049944 8 8 0 -1.781739 -1.155577 -0.155327 9 1 0 -0.365214 -1.283383 -1.713369 10 6 0 1.077553 -1.362749 0.352388 11 1 0 0.918104 -2.438123 0.291903 12 6 0 1.138190 1.369538 0.362913 13 1 0 1.023005 2.451553 0.317645 14 6 0 2.131620 -0.791500 -0.573199 15 1 0 2.038888 -1.226323 -1.576806 16 6 0 2.098132 0.764350 -0.639012 17 1 0 1.852833 1.111745 -1.652302 18 6 0 0.762293 -0.701295 1.525468 19 1 0 0.274270 -1.230235 2.340223 20 6 0 0.808359 0.709579 1.532328 21 1 0 0.364623 1.259033 2.358743 22 1 0 3.104911 1.155594 -0.438341 23 1 0 3.113106 -1.117105 -0.201513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246850 0.000000 3 C 2.244433 1.382693 0.000000 4 H 1.093730 3.085784 3.086213 0.000000 5 H 3.161613 2.212635 1.081107 4.043969 0.000000 6 H 1.104408 2.876778 2.865239 1.806595 3.564293 7 O 1.424461 2.257690 1.389124 2.062621 2.107681 8 O 1.417033 1.396016 2.260580 2.063162 3.255762 9 H 3.166219 1.081498 2.210197 4.045305 2.691235 10 C 3.895383 2.286422 3.005968 4.240804 3.710733 11 H 4.246997 2.683100 3.738691 4.559451 4.494148 12 C 3.976264 3.019012 2.318029 4.344362 2.516069 13 H 4.376438 3.762949 2.725368 4.726505 2.627171 14 C 4.829153 2.858498 3.244788 5.361048 3.518092 15 H 5.080415 2.883447 3.458414 5.766699 3.594027 16 C 4.812671 3.156600 2.833126 5.370080 2.767156 17 H 4.926665 3.204295 2.729734 5.654468 2.279863 18 C 3.666256 2.831718 3.143119 3.695253 3.964240 19 H 3.778431 3.428359 3.870610 3.527656 4.807574 20 C 3.723972 3.173511 2.834430 3.770579 3.451490 21 H 3.886493 3.928165 3.432388 3.674782 4.057504 22 H 5.837964 4.246941 3.878389 6.320610 3.715140 23 H 5.806484 3.907897 4.305429 6.236164 4.558480 6 7 8 9 10 6 H 0.000000 7 O 2.078130 0.000000 8 O 2.071915 2.289022 0.000000 9 H 3.583265 3.257468 2.109590 0.000000 10 C 4.821409 3.817450 2.911399 2.520957 0.000000 11 H 5.079832 4.490043 3.022266 2.646024 1.088812 12 C 4.884048 2.961473 3.894966 3.689059 2.732979 13 H 5.183817 3.124396 4.593656 4.472350 3.814850 14 C 5.661482 4.393975 3.952411 2.788570 1.514627 15 H 5.753552 4.744237 4.077107 2.408654 2.159760 16 C 5.626947 3.944290 4.355855 3.378687 2.559102 17 H 5.568208 3.974819 4.537818 3.264981 3.277645 18 C 4.735852 3.510867 3.082782 3.478529 1.383122 19 H 4.844757 3.940501 3.234273 4.104068 2.148095 20 C 4.782077 3.066737 3.610484 3.985439 2.399847 21 H 4.934388 3.230715 4.093624 4.855784 3.377494 22 H 6.680038 4.905022 5.413036 4.429004 3.328286 23 H 6.685998 5.391198 4.895214 3.796323 2.123823 11 12 13 14 15 11 H 0.000000 12 C 3.814677 0.000000 13 H 4.890869 1.089070 0.000000 14 C 2.220899 2.556031 3.541189 0.000000 15 H 2.493329 3.363370 4.260015 1.097678 0.000000 16 C 3.537640 1.513801 2.217599 1.557601 2.201305 17 H 4.153939 2.153663 2.522774 2.205568 2.346674 18 C 2.136009 2.404408 3.386334 2.507508 3.395504 19 H 2.463561 3.378599 4.266965 3.482853 4.296162 20 C 3.385074 1.382703 2.134479 2.904738 3.863759 21 H 4.271666 2.143352 2.453906 3.990394 4.946585 22 H 4.269682 2.134426 2.566195 2.180976 2.847110 23 H 2.608942 3.225254 4.168138 1.098855 1.748514 16 17 18 19 20 16 C 0.000000 17 H 1.098915 0.000000 18 C 2.935566 3.817671 0.000000 19 H 4.022522 4.890500 1.087093 0.000000 20 C 2.526110 3.375579 1.411642 2.168138 0.000000 21 H 3.498042 4.280765 2.166881 2.490976 1.087089 22 H 1.098610 1.744513 3.576652 4.628729 3.058859 23 H 2.182075 2.942933 2.946470 3.812114 3.413919 21 22 23 21 H 0.000000 22 H 3.917086 0.000000 23 H 4.444672 2.285021 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586465 -0.004427 0.213917 2 6 0 -0.751697 -0.685628 -0.889680 3 6 0 -0.761739 0.697028 -0.888725 4 1 0 -2.842884 -0.011907 1.277137 5 1 0 -0.461815 1.356151 -1.691468 6 1 0 -3.500897 0.009395 -0.405227 7 8 0 -1.791730 1.143056 -0.070284 8 8 0 -1.807914 -1.145700 -0.101263 9 1 0 -0.440747 -1.334997 -1.696691 10 6 0 1.064096 -1.359018 0.325707 11 1 0 0.895413 -2.434488 0.305118 12 6 0 1.143976 1.371615 0.245488 13 1 0 1.034964 2.452482 0.168568 14 6 0 2.093225 -0.826342 -0.649610 15 1 0 1.966750 -1.292612 -1.635254 16 6 0 2.068526 0.726786 -0.764955 17 1 0 1.794688 1.043198 -1.781080 18 6 0 0.789548 -0.657534 1.485694 19 1 0 0.323080 -1.155993 2.331696 20 6 0 0.845587 0.752415 1.445247 21 1 0 0.431220 1.331780 2.266466 22 1 0 3.083674 1.116316 -0.607839 23 1 0 3.083363 -1.147540 -0.297558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535095 0.9982821 0.9270468 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 649.0940426743 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005176 -0.000091 0.001403 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490456526 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.000064557 0.002021890 0.000150007 2 6 -0.000980647 -0.000616176 0.000159160 3 6 0.000709886 0.000449008 -0.000618454 4 1 -0.000001908 -0.000179793 -0.000021143 5 1 0.000264208 0.000100535 0.000074097 6 1 -0.000000486 0.000227337 -0.000005925 7 8 -0.001510822 -0.001112107 0.000296304 8 8 0.001710146 -0.001046221 -0.000020615 9 1 -0.000114715 0.000046756 -0.000053286 10 6 0.000158259 -0.000197862 0.000310394 11 1 -0.000065962 0.000017705 0.000015057 12 6 -0.000345227 0.000064619 0.000253775 13 1 0.000056862 -0.000029119 0.000026712 14 6 -0.000176116 0.000391191 -0.000581211 15 1 -0.000188609 -0.000039616 -0.000065522 16 6 0.000581258 -0.000452414 0.000016752 17 1 0.000076574 -0.000021907 -0.000012379 18 6 -0.000046401 0.000123824 0.000087736 19 1 -0.000067796 0.000069508 -0.000030482 20 6 -0.000126862 0.000015671 -0.000129565 21 1 0.000019313 0.000056949 0.000020024 22 1 0.000056002 -0.000056608 0.000248517 23 1 0.000057600 0.000166829 -0.000119954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021890 RMS 0.000482163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365815 RMS 0.000197526 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 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00064 0.00267 0.00450 0.00515 Eigenvalues --- 0.01346 0.01452 0.01504 0.01609 0.02306 Eigenvalues --- 0.02391 0.02539 0.02841 0.03222 0.03518 Eigenvalues --- 0.03620 0.04083 0.04364 0.04647 0.05188 Eigenvalues --- 0.05189 0.05472 0.07194 0.07225 0.07509 Eigenvalues --- 0.07546 0.07946 0.08543 0.09217 0.09483 Eigenvalues --- 0.09667 0.10159 0.10680 0.10969 0.11810 Eigenvalues --- 0.11868 0.12639 0.14558 0.18563 0.18991 Eigenvalues --- 0.23159 0.25529 0.25814 0.25853 0.28653 Eigenvalues --- 0.29256 0.29887 0.30414 0.31515 0.31910 Eigenvalues --- 0.31983 0.32752 0.33970 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37381 0.38793 0.39106 Eigenvalues --- 0.41523 0.41607 0.43861 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 -0.56268 -0.56074 -0.17466 0.17453 0.15651 D29 R5 D68 D54 D61 1 -0.15525 0.12363 -0.11905 0.11624 0.11461 RFO step: Lambda0=5.113797827D-08 Lambda=-2.67864996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04023329 RMS(Int)= 0.00100352 Iteration 2 RMS(Cart)= 0.00125667 RMS(Int)= 0.00029491 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06670 R2 2.08703 0.00001 0.00000 0.00002 0.00002 2.08704 R3 2.69184 -0.00118 0.00000 -0.01464 -0.01444 2.67740 R4 2.67781 0.00137 0.00000 0.01489 0.01509 2.69290 R5 2.61291 0.00037 0.00000 0.00098 0.00069 2.61360 R6 2.63809 -0.00067 0.00000 -0.00939 -0.00946 2.62863 R7 2.04373 -0.00002 0.00000 -0.00022 -0.00022 2.04351 R8 4.32071 -0.00012 0.00000 0.03384 0.03381 4.35452 R9 2.04300 0.00009 0.00000 0.00050 0.00050 2.04350 R10 2.62506 0.00071 0.00000 0.00937 0.00928 2.63435 R11 4.38044 0.00010 0.00000 -0.02917 -0.02916 4.35128 R12 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05768 R13 2.86223 0.00035 0.00000 -0.00088 -0.00093 2.86130 R14 2.61372 0.00013 0.00000 -0.00162 -0.00158 2.61214 R15 2.05804 -0.00004 0.00000 -0.00010 -0.00010 2.05795 R16 2.86067 0.00037 0.00000 0.00197 0.00195 2.86262 R17 2.61293 -0.00015 0.00000 -0.00049 -0.00041 2.61252 R18 2.07431 0.00009 0.00000 0.00102 0.00102 2.07533 R19 2.94344 -0.00035 0.00000 0.00257 0.00250 2.94594 R20 2.07654 -0.00004 0.00000 -0.00017 -0.00017 2.07636 R21 2.07665 -0.00001 0.00000 -0.00080 -0.00080 2.07585 R22 2.07607 0.00008 0.00000 0.00003 0.00003 2.07610 R23 2.05431 -0.00003 0.00000 0.00003 0.00003 2.05434 R24 2.66762 -0.00008 0.00000 0.00000 0.00012 2.66774 R25 2.05430 0.00004 0.00000 0.00004 0.00004 2.05434 A1 1.92937 0.00000 0.00000 0.00011 0.00009 1.92947 A2 1.90737 0.00009 0.00000 0.00921 0.00918 1.91656 A3 1.91720 -0.00015 0.00000 -0.00957 -0.00959 1.90761 A4 1.91773 -0.00016 0.00000 -0.00018 -0.00016 1.91757 A5 1.91803 0.00016 0.00000 0.00015 0.00016 1.91819 A6 1.87327 0.00004 0.00000 0.00032 0.00034 1.87360 A7 1.90040 0.00017 0.00000 0.00485 0.00478 1.90518 A8 2.21808 -0.00006 0.00000 0.00150 0.00127 2.21935 A9 1.87539 -0.00006 0.00000 -0.00779 -0.00837 1.86702 A10 2.02760 -0.00001 0.00000 0.00620 0.00622 2.03382 A11 1.77582 -0.00021 0.00000 0.00443 0.00482 1.78063 A12 1.56228 0.00006 0.00000 -0.01748 -0.01727 1.54501 A13 2.22324 0.00008 0.00000 -0.00015 -0.00030 2.22294 A14 1.90378 -0.00024 0.00000 -0.00424 -0.00430 1.89949 A15 1.86020 -0.00003 0.00000 0.00934 0.00877 1.86896 A16 2.03467 0.00014 0.00000 -0.00394 -0.00387 2.03080 A17 1.52860 0.00001 0.00000 0.01227 0.01245 1.54104 A18 1.80067 0.00009 0.00000 -0.00721 -0.00681 1.79386 A19 1.84687 0.00018 0.00000 0.00477 0.00443 1.85129 A20 1.85030 -0.00016 0.00000 -0.00425 -0.00457 1.84573 A21 1.72928 -0.00007 0.00000 0.00319 0.00330 1.73258 A22 1.66467 0.00001 0.00000 -0.02061 -0.02082 1.64384 A23 1.71005 -0.00003 0.00000 -0.00859 -0.00836 1.70168 A24 2.02691 0.00004 0.00000 -0.00272 -0.00248 2.02444 A25 2.07838 0.00000 0.00000 -0.00146 -0.00148 2.07690 A26 2.09042 0.00001 0.00000 0.01572 0.01512 2.10554 A27 1.74363 0.00005 0.00000 -0.00581 -0.00567 1.73796 A28 1.62237 0.00003 0.00000 0.01641 0.01616 1.63853 A29 1.68789 -0.00005 0.00000 0.01242 0.01262 1.70051 A30 2.02278 0.00003 0.00000 -0.00162 -0.00132 2.02146 A31 2.07616 -0.00005 0.00000 0.00110 0.00110 2.07727 A32 2.11790 0.00001 0.00000 -0.00862 -0.00925 2.10865 A33 1.92894 -0.00002 0.00000 -0.00568 -0.00513 1.92381 A34 1.96881 0.00002 0.00000 0.00098 -0.00073 1.96808 A35 1.87878 0.00006 0.00000 0.00542 0.00593 1.88471 A36 1.93396 0.00010 0.00000 0.00330 0.00375 1.93772 A37 1.84143 0.00004 0.00000 -0.00313 -0.00338 1.83804 A38 1.90654 -0.00021 0.00000 -0.00105 -0.00049 1.90605 A39 1.96600 0.00001 0.00000 0.00461 0.00295 1.96895 A40 1.92022 -0.00004 0.00000 -0.00030 0.00025 1.92048 A41 1.89426 0.00002 0.00000 -0.00731 -0.00683 1.88743 A42 1.93856 -0.00004 0.00000 -0.00173 -0.00132 1.93724 A43 1.90531 -0.00001 0.00000 0.00137 0.00196 1.90727 A44 1.83424 0.00005 0.00000 0.00309 0.00283 1.83707 A45 2.10052 0.00004 0.00000 -0.00376 -0.00359 2.09693 A46 2.06537 -0.00001 0.00000 0.00415 0.00378 2.06915 A47 2.09129 -0.00003 0.00000 -0.00170 -0.00151 2.08978 A48 2.07226 0.00005 0.00000 -0.00363 -0.00395 2.06831 A49 2.09332 -0.00006 0.00000 0.00316 0.00332 2.09664 A50 2.08925 0.00003 0.00000 0.00160 0.00176 2.09101 D1 2.37538 -0.00013 0.00000 -0.01778 -0.01778 2.35760 D2 -1.78797 -0.00016 0.00000 -0.01188 -0.01187 -1.79984 D3 0.29709 -0.00003 0.00000 -0.01162 -0.01157 0.28551 D4 -2.34946 -0.00018 0.00000 -0.01671 -0.01671 -2.36618 D5 1.80737 -0.00020 0.00000 -0.01072 -0.01075 1.79662 D6 -0.27750 -0.00012 0.00000 -0.01078 -0.01083 -0.28833 D7 -2.57330 -0.00025 0.00000 -0.02027 -0.02035 -2.59365 D8 0.03289 -0.00025 0.00000 -0.03859 -0.03859 -0.00571 D9 1.96611 -0.00027 0.00000 -0.04427 -0.04416 1.92195 D10 0.00027 -0.00005 0.00000 0.00557 0.00557 0.00584 D11 2.60646 -0.00006 0.00000 -0.01275 -0.01267 2.59379 D12 -1.74350 -0.00007 0.00000 -0.01843 -0.01823 -1.76174 D13 1.79950 -0.00005 0.00000 -0.02389 -0.02406 1.77544 D14 -1.87749 -0.00006 0.00000 -0.04220 -0.04230 -1.91980 D15 0.05573 -0.00008 0.00000 -0.04789 -0.04787 0.00786 D16 0.15313 0.00012 0.00000 0.02885 0.02896 0.18208 D17 -2.48989 -0.00002 0.00000 0.00784 0.00789 -2.48200 D18 2.12987 0.00002 0.00000 0.02398 0.02359 2.15346 D19 3.06534 0.00003 0.00000 0.03731 0.03729 3.10263 D20 -1.16559 0.00005 0.00000 0.03039 0.03064 -1.13494 D21 0.94834 0.00006 0.00000 0.04034 0.04026 0.98860 D22 1.06999 -0.00005 0.00000 0.03286 0.03300 1.10299 D23 3.12225 -0.00002 0.00000 0.02593 0.02635 -3.13459 D24 -1.04701 -0.00002 0.00000 0.03589 0.03596 -1.01105 D25 -0.96618 -0.00003 0.00000 0.03007 0.03013 -0.93606 D26 1.08607 0.00000 0.00000 0.02315 0.02348 1.10955 D27 -3.08318 0.00000 0.00000 0.03310 0.03309 -3.05009 D28 -0.20393 0.00009 0.00000 0.02963 0.02953 -0.17440 D29 2.46720 0.00008 0.00000 0.01487 0.01481 2.48201 D30 -2.17651 0.00017 0.00000 0.02419 0.02455 -2.15196 D31 3.12745 0.00008 0.00000 0.03746 0.03747 -3.11826 D32 1.08658 0.00004 0.00000 0.03633 0.03609 1.12267 D33 -1.04349 0.00003 0.00000 0.04061 0.04069 -1.00280 D34 0.88605 0.00000 0.00000 0.03166 0.03162 0.91766 D35 -1.15482 -0.00005 0.00000 0.03054 0.03024 -1.12459 D36 2.99829 -0.00006 0.00000 0.03481 0.03483 3.03312 D37 -1.15155 -0.00015 0.00000 0.03327 0.03313 -1.11842 D38 3.09076 -0.00020 0.00000 0.03215 0.03175 3.12251 D39 0.96069 -0.00021 0.00000 0.03642 0.03635 0.99703 D40 -1.03433 0.00005 0.00000 0.06252 0.06244 -0.97189 D41 1.14156 0.00019 0.00000 0.06323 0.06289 1.20445 D42 -3.03703 -0.00002 0.00000 0.06618 0.06585 -2.97118 D43 0.76111 -0.00002 0.00000 0.05476 0.05486 0.81597 D44 2.93700 0.00012 0.00000 0.05546 0.05531 2.99231 D45 -1.24159 -0.00009 0.00000 0.05841 0.05826 -1.18332 D46 -2.82127 0.00008 0.00000 0.08161 0.08189 -2.73939 D47 -0.64539 0.00022 0.00000 0.08231 0.08234 -0.56305 D48 1.45921 0.00001 0.00000 0.08527 0.08529 1.54450 D49 1.73277 -0.00010 0.00000 0.00622 0.00646 1.73923 D50 -1.16542 -0.00008 0.00000 0.01245 0.01266 -1.15276 D51 -0.10137 0.00001 0.00000 0.00816 0.00811 -0.09326 D52 -2.99956 0.00002 0.00000 0.01439 0.01430 -2.98525 D53 -2.78926 -0.00010 0.00000 -0.01934 -0.01964 -2.80890 D54 0.59574 -0.00009 0.00000 -0.01311 -0.01345 0.58230 D55 -1.28397 0.00011 0.00000 0.05757 0.05785 -1.22612 D56 0.88922 0.00004 0.00000 0.05843 0.05846 0.94768 D57 2.88738 0.00010 0.00000 0.05791 0.05819 2.94557 D58 -3.07298 0.00004 0.00000 0.05601 0.05620 -3.01678 D59 -0.89979 -0.00004 0.00000 0.05688 0.05681 -0.84298 D60 1.09837 0.00002 0.00000 0.05636 0.05655 1.15491 D61 0.45605 0.00008 0.00000 0.08118 0.08124 0.53728 D62 2.62924 0.00000 0.00000 0.08205 0.08185 2.71109 D63 -1.65579 0.00006 0.00000 0.08153 0.08158 -1.57421 D64 1.13776 0.00006 0.00000 0.01200 0.01182 1.14958 D65 -1.74959 -0.00001 0.00000 0.00682 0.00657 -1.74302 D66 2.97467 0.00007 0.00000 0.01299 0.01313 2.98780 D67 0.08732 0.00000 0.00000 0.00781 0.00788 0.09520 D68 -0.56585 0.00005 0.00000 -0.01361 -0.01331 -0.57916 D69 2.82999 -0.00002 0.00000 -0.01878 -0.01856 2.81143 D70 0.12431 -0.00018 0.00000 -0.10708 -0.10705 0.01726 D71 -2.03877 -0.00011 0.00000 -0.10879 -0.10857 -2.14734 D72 2.22983 -0.00015 0.00000 -0.11237 -0.11242 2.11742 D73 2.29745 -0.00011 0.00000 -0.11128 -0.11148 2.18597 D74 0.13436 -0.00004 0.00000 -0.11300 -0.11300 0.02137 D75 -1.88022 -0.00008 0.00000 -0.11657 -0.11684 -1.99706 D76 -1.96433 -0.00013 0.00000 -0.11381 -0.11372 -2.07805 D77 2.15577 -0.00006 0.00000 -0.11552 -0.11525 2.04053 D78 0.14119 -0.00010 0.00000 -0.11910 -0.11909 0.02210 D79 0.02327 -0.00005 0.00000 -0.01895 -0.01899 0.00428 D80 2.91122 0.00001 0.00000 -0.01355 -0.01352 2.89770 D81 -2.87624 -0.00005 0.00000 -0.01245 -0.01252 -2.88876 D82 0.01171 0.00001 0.00000 -0.00705 -0.00705 0.00466 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.194594 0.001800 NO RMS Displacement 0.040198 0.001200 NO Predicted change in Energy=-1.659978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578790 -0.001889 0.171731 2 6 0 -0.715979 -0.685593 -0.879139 3 6 0 -0.716014 0.697435 -0.870036 4 1 0 -2.867323 -0.013024 1.226573 5 1 0 -0.385647 1.358929 -1.659118 6 1 0 -3.473994 -0.000173 -0.475062 7 8 0 -1.787877 1.142334 -0.097694 8 8 0 -1.779010 -1.147200 -0.109861 9 1 0 -0.380032 -1.333537 -1.677068 10 6 0 1.104016 -1.366367 0.359414 11 1 0 0.960114 -2.444308 0.304702 12 6 0 1.111217 1.365816 0.361404 13 1 0 0.979199 2.445582 0.310055 14 6 0 2.117019 -0.782480 -0.602620 15 1 0 1.956109 -1.182742 -1.612559 16 6 0 2.111654 0.776408 -0.611454 17 1 0 1.926365 1.163633 -1.622595 18 6 0 0.782543 -0.705989 1.530423 19 1 0 0.311953 -1.244350 2.349277 20 6 0 0.788754 0.705702 1.532529 21 1 0 0.327067 1.246879 2.354589 22 1 0 3.110590 1.144116 -0.339624 23 1 0 3.112699 -1.138878 -0.304488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245406 0.000000 3 C 2.245945 1.383058 0.000000 4 H 1.093648 3.084583 3.086851 0.000000 5 H 3.164445 2.213042 1.081373 4.045760 0.000000 6 H 1.104416 2.870493 2.872128 1.806593 3.575896 7 O 1.416820 2.258526 1.394037 2.062458 2.109789 8 O 1.425019 1.391009 2.260642 2.063210 3.259193 9 H 3.166367 1.081379 2.211115 4.044935 2.692531 10 C 3.931932 2.304311 3.013857 4.284278 3.704161 11 H 4.301969 2.702563 3.749661 4.627122 4.486900 12 C 3.939892 3.014277 2.302596 4.298662 2.514589 13 H 4.320710 3.753940 2.705989 4.656230 2.630830 14 C 4.822817 2.848109 3.207450 5.364855 3.459069 15 H 5.014321 2.815158 3.350619 5.717902 3.456310 16 C 4.818650 3.194465 2.840564 5.365794 2.770098 17 H 4.987432 3.309735 2.786728 5.699274 2.320534 18 C 3.693286 2.837600 3.158714 3.727472 3.975139 19 H 3.826462 3.433879 3.897591 3.589488 4.830211 20 C 3.700380 3.164817 2.834909 3.738592 3.463024 21 H 3.842954 3.908886 3.433381 3.614402 4.078034 22 H 5.826136 4.275692 3.888927 6.287081 3.743112 23 H 5.823451 3.898008 4.283799 6.274739 4.506938 6 7 8 9 10 6 H 0.000000 7 O 2.071406 0.000000 8 O 2.078946 2.289583 0.000000 9 H 3.577049 3.256745 2.109028 0.000000 10 C 4.849847 3.855590 2.929179 2.520066 0.000000 11 H 5.122806 4.536229 3.058946 2.637653 1.088879 12 C 4.856930 2.943716 3.858853 3.696714 2.732193 13 H 5.140920 3.085681 4.548860 4.480837 3.814311 14 C 5.646920 4.382702 3.943966 2.773691 1.514136 15 H 5.672600 4.660282 4.026224 2.341891 2.156028 16 C 5.641023 3.950214 4.369110 3.434515 2.559179 17 H 5.642266 4.015143 4.621484 3.399749 3.317456 18 C 4.757968 3.560073 3.073556 3.468918 1.382284 19 H 4.884492 4.011634 3.229384 4.086349 2.145183 20 C 4.764421 3.080146 3.567085 3.978199 2.401887 21 H 4.900014 3.240001 4.029973 4.838676 3.378377 22 H 6.684646 4.904438 5.404730 4.484636 3.288999 23 H 6.686574 5.409468 4.895586 3.757797 2.127751 11 12 13 14 15 11 H 0.000000 12 C 3.813540 0.000000 13 H 4.889930 1.089018 0.000000 14 C 2.218859 2.560499 3.542314 0.000000 15 H 2.501889 3.332494 4.220845 1.098216 0.000000 16 C 3.540960 1.514835 2.217605 1.558922 2.205601 17 H 4.203017 2.154436 2.505125 2.205459 2.346585 18 C 2.134403 2.401459 3.385317 2.517251 3.388641 19 H 2.457702 3.376896 4.268400 3.490743 4.289894 20 C 3.385187 1.382485 2.134922 2.921958 3.849743 21 H 4.269385 2.145186 2.458105 4.008405 4.929006 22 H 4.232788 2.130278 2.580450 2.183603 2.892656 23 H 2.590152 3.274574 4.216377 1.098764 1.746618 16 17 18 19 20 16 C 0.000000 17 H 1.098491 0.000000 18 C 2.924324 3.839966 0.000000 19 H 4.011023 4.917365 1.087111 0.000000 20 C 2.520262 3.385065 1.411706 2.167284 0.000000 21 H 3.493350 4.287502 2.168041 2.491280 1.087111 22 H 1.098624 1.746076 3.512801 4.557118 3.014645 23 H 2.182805 2.906260 2.997319 3.859763 3.489675 21 22 23 21 H 0.000000 22 H 3.875222 0.000000 23 H 4.530151 2.283265 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586406 -0.001404 0.214057 2 6 0 -0.757133 -0.688410 -0.892121 3 6 0 -0.757119 0.694640 -0.887533 4 1 0 -2.841923 -0.009113 1.277409 5 1 0 -0.451617 1.353576 -1.688682 6 1 0 -3.501333 -0.001862 -0.404526 7 8 0 -1.804468 1.141986 -0.083618 8 8 0 -1.795595 -1.147574 -0.088585 9 1 0 -0.446106 -1.338934 -1.698013 10 6 0 1.100693 -1.365011 0.291326 11 1 0 0.955338 -2.443134 0.244643 12 6 0 1.107487 1.367165 0.284176 13 1 0 0.973750 2.446748 0.233444 14 6 0 2.083123 -0.784200 -0.703710 15 1 0 1.890885 -1.187770 -1.706833 16 6 0 2.077220 0.774650 -0.717458 17 1 0 1.860444 1.158558 -1.723592 18 6 0 0.815756 -0.700833 1.469624 19 1 0 0.371005 -1.236548 2.304499 20 6 0 0.821790 0.710858 1.466929 21 1 0 0.385854 1.254686 2.301208 22 1 0 3.084080 1.143313 -0.478094 23 1 0 3.087671 -1.139554 -0.435591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504308 0.9979667 0.9269358 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 648.9316195008 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012093 -0.000187 -0.003689 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490554012 A.U. after 12 cycles NFock= 12 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 -0.000020428 -0.002707451 -0.000025098 2 6 0.000913299 0.000262052 -0.000314938 3 6 -0.001262869 -0.000283738 -0.000001507 4 1 -0.000030888 0.000277262 0.000024637 5 1 -0.000118643 -0.000117112 -0.000005277 6 1 0.000015533 -0.000348316 -0.000021757 7 8 0.001882501 0.001407339 0.000044738 8 8 -0.001719668 0.001660797 0.000169752 9 1 0.000014310 -0.000117845 0.000112040 10 6 0.000109531 -0.000381295 0.000055327 11 1 0.000079266 -0.000034589 0.000032880 12 6 0.000314430 0.000308131 0.000068633 13 1 -0.000104490 -0.000022767 0.000048015 14 6 0.000186704 0.000631812 0.000111834 15 1 -0.000054823 0.000149477 -0.000041729 16 6 -0.000215079 -0.000438590 -0.000181250 17 1 0.000106999 -0.000123676 -0.000044324 18 6 -0.000221768 -0.000030780 0.000014809 19 1 0.000012111 -0.000021812 -0.000003029 20 6 0.000054342 0.000003331 -0.000139314 21 1 -0.000050931 -0.000037694 -0.000031191 22 1 0.000040456 -0.000162118 0.000138907 23 1 0.000070103 0.000127583 -0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707451 RMS 0.000575292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707720 RMS 0.000233302 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00055 0.00090 0.00296 0.00535 Eigenvalues --- 0.01344 0.01451 0.01502 0.01608 0.02306 Eigenvalues --- 0.02421 0.02539 0.02824 0.03209 0.03543 Eigenvalues --- 0.03643 0.04084 0.04361 0.04665 0.05186 Eigenvalues --- 0.05194 0.05472 0.07193 0.07229 0.07511 Eigenvalues --- 0.07541 0.07941 0.08547 0.09220 0.09625 Eigenvalues --- 0.09806 0.10081 0.10670 0.11016 0.11809 Eigenvalues --- 0.11869 0.12661 0.14570 0.18612 0.18989 Eigenvalues --- 0.23356 0.25505 0.25787 0.25892 0.28667 Eigenvalues --- 0.29368 0.29891 0.30415 0.31517 0.31911 Eigenvalues --- 0.31967 0.32737 0.33965 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37349 0.38794 0.39101 Eigenvalues --- 0.41542 0.41604 0.43865 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D17 1 0.56385 0.55968 0.17484 -0.17456 -0.15299 D29 R5 D68 D54 D61 1 0.15215 -0.12376 0.11826 -0.11749 -0.11272 RFO step: Lambda0=2.025507327D-06 Lambda=-7.71553291D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024630 RMS(Int)= 0.00006358 Iteration 2 RMS(Cart)= 0.00008023 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00003 0.00000 -0.00010 -0.00010 2.06659 R2 2.08704 0.00000 0.00000 0.00022 0.00022 2.08726 R3 2.67740 0.00164 0.00000 0.00943 0.00943 2.68683 R4 2.69290 -0.00171 0.00000 -0.01072 -0.01071 2.68218 R5 2.61360 -0.00024 0.00000 0.00034 0.00033 2.61393 R6 2.62863 0.00056 0.00000 0.00318 0.00318 2.63181 R7 2.04351 -0.00001 0.00000 -0.00014 -0.00014 2.04337 R8 4.35452 0.00019 0.00000 0.00120 0.00120 4.35572 R9 2.04350 -0.00010 0.00000 0.00020 0.00020 2.04369 R10 2.63435 -0.00061 0.00000 -0.00215 -0.00215 2.63220 R11 4.35128 0.00014 0.00000 -0.00916 -0.00917 4.34211 R12 2.05768 0.00002 0.00000 0.00009 0.00009 2.05778 R13 2.86130 0.00021 0.00000 0.00074 0.00075 2.86205 R14 2.61214 -0.00001 0.00000 0.00052 0.00052 2.61266 R15 2.05795 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R16 2.86262 0.00008 0.00000 -0.00036 -0.00037 2.86226 R17 2.61252 -0.00006 0.00000 0.00078 0.00079 2.61330 R18 2.07533 -0.00001 0.00000 0.00025 0.00025 2.07557 R19 2.94594 -0.00058 0.00000 -0.00187 -0.00187 2.94407 R20 2.07636 0.00002 0.00000 -0.00005 -0.00005 2.07631 R21 2.07585 -0.00002 0.00000 -0.00035 -0.00035 2.07550 R22 2.07610 0.00002 0.00000 0.00015 0.00015 2.07625 R23 2.05434 0.00000 0.00000 -0.00001 -0.00001 2.05433 R24 2.66774 0.00002 0.00000 -0.00045 -0.00044 2.66730 R25 2.05434 -0.00002 0.00000 -0.00009 -0.00009 2.05425 A1 1.92947 0.00000 0.00000 0.00031 0.00030 1.92977 A2 1.91656 -0.00018 0.00000 -0.00536 -0.00536 1.91120 A3 1.90761 0.00023 0.00000 0.00570 0.00570 1.91331 A4 1.91757 0.00028 0.00000 0.00063 0.00064 1.91821 A5 1.91819 -0.00026 0.00000 -0.00044 -0.00044 1.91775 A6 1.87360 -0.00007 0.00000 -0.00086 -0.00088 1.87272 A7 1.90518 -0.00020 0.00000 -0.00373 -0.00373 1.90145 A8 2.21935 0.00006 0.00000 0.00343 0.00343 2.22278 A9 1.86702 0.00006 0.00000 -0.00013 -0.00016 1.86686 A10 2.03382 0.00008 0.00000 -0.00090 -0.00090 2.03292 A11 1.78063 0.00012 0.00000 0.00551 0.00554 1.78618 A12 1.54501 -0.00002 0.00000 -0.00225 -0.00224 1.54277 A13 2.22294 -0.00011 0.00000 -0.00395 -0.00397 2.21897 A14 1.89949 0.00024 0.00000 0.00248 0.00249 1.90197 A15 1.86896 -0.00002 0.00000 0.00088 0.00086 1.86982 A16 2.03080 -0.00004 0.00000 0.00135 0.00138 2.03218 A17 1.54104 0.00005 0.00000 0.00684 0.00687 1.54791 A18 1.79386 -0.00024 0.00000 -0.00889 -0.00889 1.78497 A19 1.85129 -0.00032 0.00000 -0.00446 -0.00450 1.84680 A20 1.84573 0.00035 0.00000 0.00261 0.00258 1.84831 A21 1.73258 0.00007 0.00000 0.00361 0.00361 1.73619 A22 1.64384 0.00009 0.00000 -0.00264 -0.00264 1.64120 A23 1.70168 -0.00016 0.00000 -0.00390 -0.00388 1.69780 A24 2.02444 0.00011 0.00000 -0.00079 -0.00077 2.02367 A25 2.07690 -0.00001 0.00000 0.00041 0.00042 2.07732 A26 2.10554 -0.00010 0.00000 0.00165 0.00161 2.10715 A27 1.73796 -0.00002 0.00000 -0.00205 -0.00205 1.73591 A28 1.63853 0.00014 0.00000 0.00683 0.00682 1.64535 A29 1.70051 -0.00014 0.00000 0.00027 0.00029 1.70079 A30 2.02146 0.00009 0.00000 0.00197 0.00199 2.02345 A31 2.07727 0.00001 0.00000 -0.00068 -0.00068 2.07659 A32 2.10865 -0.00008 0.00000 -0.00338 -0.00341 2.10524 A33 1.92381 0.00005 0.00000 -0.00156 -0.00153 1.92227 A34 1.96808 0.00008 0.00000 0.00110 0.00102 1.96910 A35 1.88471 0.00003 0.00000 0.00179 0.00181 1.88652 A36 1.93772 -0.00015 0.00000 -0.00097 -0.00094 1.93678 A37 1.83804 0.00006 0.00000 -0.00028 -0.00029 1.83775 A38 1.90605 -0.00008 0.00000 -0.00009 -0.00007 1.90599 A39 1.96895 0.00010 0.00000 0.00009 0.00000 1.96895 A40 1.92048 0.00009 0.00000 0.00239 0.00241 1.92289 A41 1.88743 -0.00001 0.00000 -0.00179 -0.00177 1.88566 A42 1.93724 -0.00012 0.00000 -0.00060 -0.00058 1.93666 A43 1.90727 -0.00011 0.00000 -0.00134 -0.00131 1.90595 A44 1.83707 0.00006 0.00000 0.00126 0.00125 1.83832 A45 2.09693 -0.00001 0.00000 -0.00046 -0.00045 2.09648 A46 2.06915 -0.00003 0.00000 0.00012 0.00010 2.06925 A47 2.08978 0.00005 0.00000 0.00051 0.00052 2.09030 A48 2.06831 0.00005 0.00000 0.00019 0.00018 2.06849 A49 2.09664 -0.00001 0.00000 0.00025 0.00026 2.09690 A50 2.09101 -0.00004 0.00000 -0.00076 -0.00076 2.09025 D1 2.35760 0.00022 0.00000 0.01562 0.01561 2.37321 D2 -1.79984 0.00028 0.00000 0.01294 0.01294 -1.78690 D3 0.28551 0.00008 0.00000 0.01226 0.01225 0.29777 D4 -2.36618 0.00019 0.00000 -0.00690 -0.00690 -2.37308 D5 1.79662 0.00021 0.00000 -0.01064 -0.01066 1.78596 D6 -0.28833 0.00007 0.00000 -0.01065 -0.01066 -0.29899 D7 -2.59365 0.00011 0.00000 0.00332 0.00333 -2.59033 D8 -0.00571 0.00030 0.00000 0.00392 0.00395 -0.00176 D9 1.92195 0.00012 0.00000 -0.00475 -0.00474 1.91722 D10 0.00584 -0.00001 0.00000 0.00026 0.00025 0.00610 D11 2.59379 0.00017 0.00000 0.00086 0.00087 2.59466 D12 -1.76174 -0.00001 0.00000 -0.00782 -0.00781 -1.76955 D13 1.77544 0.00004 0.00000 -0.00128 -0.00129 1.77415 D14 -1.91980 0.00022 0.00000 -0.00068 -0.00068 -1.92047 D15 0.00786 0.00004 0.00000 -0.00935 -0.00936 -0.00150 D16 0.18208 -0.00009 0.00000 0.00479 0.00481 0.18689 D17 -2.48200 0.00001 0.00000 0.00584 0.00586 -2.47614 D18 2.15346 -0.00004 0.00000 0.00581 0.00580 2.15925 D19 3.10263 -0.00002 0.00000 0.00914 0.00914 3.11178 D20 -1.13494 0.00013 0.00000 0.00834 0.00836 -1.12658 D21 0.98860 0.00002 0.00000 0.00885 0.00885 0.99745 D22 1.10299 0.00013 0.00000 0.01094 0.01094 1.11393 D23 -3.13459 0.00028 0.00000 0.01014 0.01016 -3.12442 D24 -1.01105 0.00017 0.00000 0.01065 0.01065 -1.00040 D25 -0.93606 0.00005 0.00000 0.01193 0.01194 -0.92412 D26 1.10955 0.00020 0.00000 0.01114 0.01116 1.12071 D27 -3.05009 0.00009 0.00000 0.01165 0.01164 -3.03845 D28 -0.17440 -0.00012 0.00000 -0.00931 -0.00930 -0.18371 D29 2.48201 0.00000 0.00000 -0.01074 -0.01073 2.47128 D30 -2.15196 -0.00007 0.00000 -0.00711 -0.00707 -2.15903 D31 -3.11826 -0.00004 0.00000 0.00894 0.00893 -3.10933 D32 1.12267 -0.00016 0.00000 0.00571 0.00569 1.12836 D33 -1.00280 -0.00008 0.00000 0.00778 0.00778 -0.99502 D34 0.91766 0.00006 0.00000 0.01043 0.01042 0.92809 D35 -1.12459 -0.00005 0.00000 0.00721 0.00718 -1.11740 D36 3.03312 0.00003 0.00000 0.00928 0.00927 3.04239 D37 -1.11842 0.00011 0.00000 0.00813 0.00812 -1.11030 D38 3.12251 -0.00001 0.00000 0.00490 0.00488 3.12739 D39 0.99703 0.00007 0.00000 0.00697 0.00697 1.00400 D40 -0.97189 -0.00005 0.00000 0.01373 0.01373 -0.95816 D41 1.20445 -0.00014 0.00000 0.01208 0.01208 1.21653 D42 -2.97118 -0.00016 0.00000 0.01389 0.01388 -2.95730 D43 0.81597 0.00010 0.00000 0.01629 0.01630 0.83227 D44 2.99231 0.00001 0.00000 0.01464 0.01464 3.00695 D45 -1.18332 -0.00002 0.00000 0.01645 0.01645 -1.16688 D46 -2.73939 0.00010 0.00000 0.01963 0.01964 -2.71975 D47 -0.56305 0.00001 0.00000 0.01798 0.01798 -0.54507 D48 1.54450 -0.00001 0.00000 0.01979 0.01979 1.56429 D49 1.73923 -0.00001 0.00000 0.00240 0.00241 1.74164 D50 -1.15276 -0.00005 0.00000 0.00157 0.00158 -1.15119 D51 -0.09326 0.00001 0.00000 0.00041 0.00041 -0.09285 D52 -2.98525 -0.00003 0.00000 -0.00042 -0.00043 -2.98568 D53 -2.80890 -0.00002 0.00000 -0.00276 -0.00277 -2.81167 D54 0.58230 -0.00006 0.00000 -0.00360 -0.00361 0.57869 D55 -1.22612 0.00005 0.00000 0.01500 0.01501 -1.21111 D56 0.94768 0.00003 0.00000 0.01610 0.01610 0.96378 D57 2.94557 0.00014 0.00000 0.01786 0.01788 2.96345 D58 -3.01678 -0.00001 0.00000 0.01347 0.01347 -3.00331 D59 -0.84298 -0.00003 0.00000 0.01456 0.01455 -0.82842 D60 1.15491 0.00008 0.00000 0.01633 0.01633 1.17124 D61 0.53728 -0.00005 0.00000 0.01894 0.01893 0.55621 D62 2.71109 -0.00007 0.00000 0.02003 0.02002 2.73110 D63 -1.57421 0.00004 0.00000 0.02180 0.02179 -1.55242 D64 1.14958 0.00009 0.00000 0.00304 0.00302 1.15260 D65 -1.74302 0.00009 0.00000 0.00458 0.00457 -1.73845 D66 2.98780 -0.00002 0.00000 0.00059 0.00058 2.98838 D67 0.09520 -0.00002 0.00000 0.00213 0.00212 0.09733 D68 -0.57916 0.00004 0.00000 -0.00447 -0.00446 -0.58361 D69 2.81143 0.00004 0.00000 -0.00293 -0.00292 2.80851 D70 0.01726 0.00003 0.00000 -0.02391 -0.02392 -0.00666 D71 -2.14734 -0.00007 0.00000 -0.02666 -0.02665 -2.17400 D72 2.11742 0.00000 0.00000 -0.02705 -0.02706 2.09036 D73 2.18597 0.00004 0.00000 -0.02589 -0.02590 2.16008 D74 0.02137 -0.00005 0.00000 -0.02863 -0.02863 -0.00727 D75 -1.99706 0.00001 0.00000 -0.02902 -0.02904 -2.02610 D76 -2.07805 -0.00002 0.00000 -0.02683 -0.02683 -2.10488 D77 2.04053 -0.00011 0.00000 -0.02958 -0.02956 2.01096 D78 0.02210 -0.00005 0.00000 -0.02997 -0.02997 -0.00787 D79 0.00428 0.00001 0.00000 -0.00335 -0.00334 0.00094 D80 2.89770 0.00002 0.00000 -0.00473 -0.00473 2.89297 D81 -2.88876 -0.00002 0.00000 -0.00404 -0.00403 -2.89279 D82 0.00466 -0.00002 0.00000 -0.00542 -0.00542 -0.00076 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.047030 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-3.818536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578976 0.001516 0.172480 2 6 0 -0.717321 -0.691176 -0.872350 3 6 0 -0.715007 0.692052 -0.871486 4 1 0 -2.875817 0.003014 1.225016 5 1 0 -0.386540 1.344924 -1.668643 6 1 0 -3.468952 0.001653 -0.481688 7 8 0 -1.779928 1.146261 -0.097015 8 8 0 -1.782430 -1.142028 -0.096545 9 1 0 -0.387202 -1.347331 -1.665891 10 6 0 1.109992 -1.367497 0.359028 11 1 0 0.972736 -2.446423 0.305710 12 6 0 1.105364 1.365121 0.358499 13 1 0 0.967453 2.444041 0.306563 14 6 0 2.114781 -0.778644 -0.609197 15 1 0 1.939157 -1.169342 -1.620569 16 6 0 2.115888 0.779286 -0.605750 17 1 0 1.948168 1.174570 -1.616641 18 6 0 0.786304 -0.707220 1.529809 19 1 0 0.320682 -1.247713 2.350091 20 6 0 0.784372 0.704252 1.530092 21 1 0 0.316657 1.243076 2.350224 22 1 0 3.112299 1.139320 -0.314737 23 1 0 3.112951 -1.141407 -0.327622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244382 0.000000 3 C 2.245236 1.383231 0.000000 4 H 1.093595 3.088681 3.088558 0.000000 5 H 3.162475 2.211154 1.081476 4.046045 0.000000 6 H 1.104533 2.864281 2.865800 1.806834 3.565740 7 O 1.421811 2.259746 1.392899 2.062947 2.109741 8 O 1.419349 1.392694 2.259154 2.062314 3.256521 9 H 3.162731 1.081307 2.213057 4.046478 2.692257 10 C 3.939223 2.304946 3.014387 4.302896 3.702470 11 H 4.315648 2.706476 3.752905 4.653625 4.485534 12 C 3.932987 3.010902 2.297745 4.296043 2.517040 13 H 4.308255 3.749385 2.699617 4.644662 2.634918 14 C 4.821932 2.845647 3.199913 5.374142 3.447982 15 H 4.999945 2.800955 3.327236 5.714521 3.425305 16 C 4.822065 3.203187 2.844677 5.373213 2.777019 17 H 5.007198 3.337635 2.807236 5.719998 2.341492 18 C 3.697263 2.833992 3.158815 3.742788 3.977053 19 H 3.835437 3.430934 3.900499 3.612162 4.834475 20 C 3.694463 3.158169 2.831229 3.739222 3.466035 21 H 3.829979 3.898131 3.427444 3.604960 4.081195 22 H 5.824310 4.281079 3.893364 6.286458 3.757287 23 H 5.827041 3.894922 4.279091 6.291719 4.497401 6 7 8 9 10 6 H 0.000000 7 O 2.076272 0.000000 8 O 2.073813 2.288290 0.000000 9 H 3.566410 3.258690 2.109895 0.000000 10 C 4.852639 3.857277 2.936748 2.518391 0.000000 11 H 5.132414 4.543867 3.074767 2.635269 1.088929 12 C 4.846579 2.929216 3.851261 3.699095 2.732621 13 H 5.125260 3.065161 4.536986 4.483321 3.814563 14 C 5.639433 4.374511 3.947545 2.774874 1.514532 15 H 5.649418 4.638407 4.021642 2.333598 2.155362 16 C 5.640084 3.945993 4.375798 3.451355 2.559550 17 H 5.657653 4.026010 4.647007 3.437493 3.326846 18 C 4.759814 3.559142 3.071234 3.464009 1.382558 19 H 4.892976 4.016466 3.228045 4.079109 2.145155 20 C 4.757275 3.068954 3.555723 3.974404 2.401991 21 H 4.887913 3.223976 4.010183 4.830612 3.377770 22 H 6.680945 4.897074 5.404676 4.500617 3.278310 23 H 6.682198 5.406188 4.900831 3.752924 2.129424 11 12 13 14 15 11 H 0.000000 12 C 3.814216 0.000000 13 H 4.890467 1.088938 0.000000 14 C 2.218740 2.559509 3.541282 0.000000 15 H 2.505087 3.321960 4.208870 1.098346 0.000000 16 C 3.541575 1.514640 2.218699 1.557934 2.204142 17 H 4.214083 2.155877 2.504410 2.204031 2.343932 18 C 2.134949 2.401741 3.385201 2.518987 3.386371 19 H 2.457961 3.377731 4.268883 3.492306 4.288560 20 C 3.385461 1.382901 2.134809 2.923274 3.843247 21 H 4.268827 2.145676 2.458130 4.009835 4.921328 22 H 4.221402 2.128854 2.586248 2.181819 2.900237 23 H 2.585478 3.283877 4.226203 1.098737 1.746506 16 17 18 19 20 16 C 0.000000 17 H 1.098308 0.000000 18 C 2.922003 3.845933 0.000000 19 H 4.008551 4.924543 1.087106 0.000000 20 C 2.518012 3.387853 1.411473 2.167388 0.000000 21 H 3.491434 4.289818 2.167326 2.490792 1.087062 22 H 1.098703 1.746825 3.496042 4.537880 3.001987 23 H 2.181869 2.895175 3.008630 3.870170 3.504261 21 22 23 21 H 0.000000 22 H 3.863728 0.000000 23 H 4.547074 2.280763 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587444 -0.001578 0.208866 2 6 0 -0.756493 -0.691244 -0.890783 3 6 0 -0.755572 0.691985 -0.888539 4 1 0 -2.853320 -0.001462 1.269649 5 1 0 -0.451272 1.346012 -1.694294 6 1 0 -3.496205 -0.001715 -0.418944 7 8 0 -1.797808 1.144282 -0.082726 8 8 0 -1.797951 -1.144007 -0.084577 9 1 0 -0.449094 -1.346243 -1.694342 10 6 0 1.106807 -1.366887 0.285819 11 1 0 0.969153 -2.445904 0.235416 12 6 0 1.099366 1.365723 0.288286 13 1 0 0.958887 2.444549 0.241543 14 6 0 2.082192 -0.775992 -0.710812 15 1 0 1.877410 -1.165847 -1.717013 16 6 0 2.081803 0.781934 -0.705768 17 1 0 1.884131 1.178068 -1.710897 18 6 0 0.816885 -0.708142 1.466272 19 1 0 0.376051 -1.249960 2.299277 20 6 0 0.813516 0.703325 1.468089 21 1 0 0.369480 1.240822 2.302136 22 1 0 3.085943 1.142723 -0.443698 23 1 0 3.088554 -1.137988 -0.458983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528001 0.9987818 0.9273150 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 649.1010854208 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001808 0.000535 -0.000298 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583707 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000011084 0.000876984 -0.000019222 2 6 -0.000079760 -0.000013836 0.000169857 3 6 0.000010037 0.000101941 -0.000200936 4 1 0.000011144 -0.000068723 0.000007321 5 1 0.000049210 0.000049756 0.000050808 6 1 0.000020017 0.000124176 -0.000003108 7 8 -0.000358180 -0.000550614 0.000051443 8 8 0.000391746 -0.000554118 0.000009829 9 1 -0.000079462 0.000037975 -0.000038241 10 6 -0.000035221 -0.000047647 -0.000064578 11 1 0.000029932 -0.000002648 0.000035542 12 6 0.000110331 0.000084345 0.000112828 13 1 -0.000029016 -0.000002576 -0.000021854 14 6 0.000020630 0.000092494 -0.000033611 15 1 0.000018703 0.000018531 -0.000018259 16 6 -0.000015732 -0.000133335 -0.000024634 17 1 -0.000006422 -0.000027986 -0.000004336 18 6 0.000007664 -0.000005797 0.000016322 19 1 -0.000000945 0.000008507 -0.000003514 20 6 -0.000072267 -0.000000803 -0.000069511 21 1 0.000000030 0.000005029 0.000001971 22 1 0.000013572 -0.000036347 0.000013027 23 1 0.000005076 0.000044691 0.000032856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876984 RMS 0.000164939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552871 RMS 0.000070457 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 -0.00019 0.00223 0.00427 0.00555 Eigenvalues --- 0.01344 0.01460 0.01500 0.01624 0.02300 Eigenvalues --- 0.02425 0.02543 0.02878 0.03160 0.03547 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05165 Eigenvalues --- 0.05199 0.05470 0.06930 0.07231 0.07483 Eigenvalues --- 0.07512 0.07950 0.08547 0.09109 0.09626 Eigenvalues --- 0.09877 0.10347 0.10669 0.11089 0.11812 Eigenvalues --- 0.11869 0.12661 0.14571 0.18625 0.18982 Eigenvalues --- 0.23618 0.25480 0.25789 0.25893 0.28667 Eigenvalues --- 0.29374 0.29891 0.30416 0.31517 0.31911 Eigenvalues --- 0.31925 0.32771 0.33990 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37695 0.38795 0.39189 Eigenvalues --- 0.41543 0.41592 0.43864 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D17 1 0.56799 0.56325 0.17003 -0.16833 -0.15637 D29 R5 D68 D54 D13 1 0.15631 -0.12212 0.11661 -0.11647 -0.11464 RFO step: Lambda0=2.195404279D-09 Lambda=-1.86493100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06098528 RMS(Int)= 0.00224174 Iteration 2 RMS(Cart)= 0.00284959 RMS(Int)= 0.00063832 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00063832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06659 0.00000 0.00000 -0.00111 -0.00111 2.06549 R2 2.08726 -0.00001 0.00000 0.00089 0.00089 2.08815 R3 2.68683 -0.00054 0.00000 -0.02058 -0.02020 2.66663 R4 2.68218 0.00055 0.00000 0.01767 0.01778 2.69997 R5 2.61393 0.00005 0.00000 0.00029 -0.00020 2.61372 R6 2.63181 -0.00005 0.00000 -0.00864 -0.00885 2.62296 R7 2.04337 -0.00002 0.00000 -0.00101 -0.00101 2.04236 R8 4.35572 0.00001 0.00000 0.07324 0.07314 4.42885 R9 2.04369 0.00001 0.00000 0.00131 0.00131 2.04500 R10 2.63220 0.00001 0.00000 0.00938 0.00941 2.64161 R11 4.34211 0.00002 0.00000 -0.07637 -0.07637 4.26574 R12 2.05778 0.00000 0.00000 0.00015 0.00015 2.05793 R13 2.86205 0.00005 0.00000 -0.00147 -0.00160 2.86045 R14 2.61266 0.00001 0.00000 -0.00284 -0.00260 2.61006 R15 2.05779 0.00000 0.00000 -0.00013 -0.00013 2.05767 R16 2.86226 0.00004 0.00000 0.00126 0.00117 2.86342 R17 2.61330 -0.00004 0.00000 0.00174 0.00194 2.61525 R18 2.07557 0.00001 0.00000 0.00148 0.00148 2.07705 R19 2.94407 -0.00012 0.00000 -0.00066 -0.00095 2.94312 R20 2.07631 0.00000 0.00000 -0.00009 -0.00009 2.07622 R21 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07399 R22 2.07625 0.00000 0.00000 0.00000 0.00000 2.07624 R23 2.05433 -0.00001 0.00000 0.00008 0.00008 2.05441 R24 2.66730 0.00000 0.00000 0.00054 0.00101 2.66831 R25 2.05425 0.00000 0.00000 -0.00032 -0.00032 2.05393 A1 1.92977 0.00001 0.00000 0.00126 0.00122 1.93099 A2 1.91120 0.00005 0.00000 0.00880 0.00887 1.92007 A3 1.91331 -0.00008 0.00000 -0.01294 -0.01287 1.90044 A4 1.91821 -0.00012 0.00000 0.00227 0.00243 1.92064 A5 1.91775 0.00010 0.00000 0.00313 0.00333 1.92108 A6 1.87272 0.00003 0.00000 -0.00264 -0.00318 1.86954 A7 1.90145 0.00005 0.00000 0.00446 0.00416 1.90561 A8 2.22278 -0.00005 0.00000 0.00813 0.00735 2.23013 A9 1.86686 -0.00001 0.00000 -0.01871 -0.01977 1.84709 A10 2.03292 -0.00001 0.00000 0.01061 0.01064 2.04356 A11 1.78618 -0.00003 0.00000 0.00899 0.00966 1.79584 A12 1.54277 0.00004 0.00000 -0.03027 -0.02974 1.51303 A13 2.21897 0.00004 0.00000 -0.00658 -0.00713 2.21184 A14 1.90197 -0.00004 0.00000 -0.00736 -0.00747 1.89450 A15 1.86982 0.00000 0.00000 0.01876 0.01745 1.88727 A16 2.03218 0.00001 0.00000 -0.00141 -0.00127 2.03091 A17 1.54791 -0.00001 0.00000 0.03044 0.03092 1.57883 A18 1.78497 0.00000 0.00000 -0.02501 -0.02398 1.76099 A19 1.84680 0.00014 0.00000 -0.00101 -0.00185 1.84495 A20 1.84831 -0.00018 0.00000 -0.01470 -0.01597 1.83234 A21 1.73619 0.00001 0.00000 0.01449 0.01475 1.75094 A22 1.64120 0.00005 0.00000 -0.02828 -0.02865 1.61255 A23 1.69780 -0.00004 0.00000 -0.02383 -0.02337 1.67442 A24 2.02367 0.00002 0.00000 -0.00180 -0.00118 2.02249 A25 2.07732 0.00000 0.00000 -0.00052 -0.00041 2.07692 A26 2.10715 -0.00002 0.00000 0.01815 0.01655 2.12370 A27 1.73591 -0.00001 0.00000 -0.01464 -0.01451 1.72140 A28 1.64535 0.00003 0.00000 0.03463 0.03438 1.67972 A29 1.70079 -0.00004 0.00000 0.01781 0.01830 1.71909 A30 2.02345 0.00003 0.00000 0.00309 0.00366 2.02712 A31 2.07659 0.00000 0.00000 -0.00024 -0.00014 2.07645 A32 2.10524 -0.00002 0.00000 -0.01891 -0.02044 2.08480 A33 1.92227 0.00002 0.00000 -0.00579 -0.00469 1.91758 A34 1.96910 0.00001 0.00000 -0.00143 -0.00492 1.96418 A35 1.88652 0.00000 0.00000 0.00985 0.01093 1.89746 A36 1.93678 -0.00002 0.00000 0.00189 0.00275 1.93952 A37 1.83775 0.00001 0.00000 -0.00469 -0.00522 1.83254 A38 1.90599 -0.00003 0.00000 0.00026 0.00147 1.90746 A39 1.96895 0.00003 0.00000 0.00119 -0.00243 1.96652 A40 1.92289 0.00001 0.00000 0.00651 0.00774 1.93063 A41 1.88566 0.00000 0.00000 -0.01023 -0.00923 1.87644 A42 1.93666 -0.00003 0.00000 -0.00179 -0.00080 1.93586 A43 1.90595 -0.00003 0.00000 -0.00095 0.00017 1.90612 A44 1.83832 0.00002 0.00000 0.00519 0.00466 1.84298 A45 2.09648 0.00000 0.00000 -0.00441 -0.00409 2.09239 A46 2.06925 0.00000 0.00000 0.00605 0.00538 2.07463 A47 2.09030 0.00000 0.00000 -0.00079 -0.00043 2.08986 A48 2.06849 0.00002 0.00000 -0.00604 -0.00674 2.06175 A49 2.09690 -0.00001 0.00000 0.00518 0.00551 2.10241 A50 2.09025 0.00000 0.00000 0.00082 0.00121 2.09146 D1 2.37321 -0.00003 0.00000 0.03482 0.03476 2.40797 D2 -1.78690 -0.00006 0.00000 0.04349 0.04364 -1.74326 D3 0.29777 0.00002 0.00000 0.04697 0.04712 0.34489 D4 -2.37308 -0.00003 0.00000 -0.07212 -0.07207 -2.44514 D5 1.78596 -0.00007 0.00000 -0.06734 -0.06744 1.71853 D6 -0.29899 0.00000 0.00000 -0.07027 -0.07034 -0.36934 D7 -2.59033 -0.00004 0.00000 -0.01082 -0.01125 -2.60157 D8 -0.00176 -0.00002 0.00000 -0.04110 -0.04137 -0.04313 D9 1.91722 -0.00004 0.00000 -0.06424 -0.06414 1.85308 D10 0.00610 -0.00005 0.00000 0.03825 0.03817 0.04427 D11 2.59466 -0.00003 0.00000 0.00798 0.00805 2.60271 D12 -1.76955 -0.00005 0.00000 -0.01516 -0.01472 -1.78426 D13 1.77415 -0.00003 0.00000 -0.01426 -0.01475 1.75940 D14 -1.92047 -0.00001 0.00000 -0.04453 -0.04487 -1.96534 D15 -0.00150 -0.00003 0.00000 -0.06767 -0.06764 -0.06913 D16 0.18689 -0.00003 0.00000 0.06676 0.06666 0.25355 D17 -2.47614 0.00000 0.00000 0.02430 0.02409 -2.45205 D18 2.15925 -0.00003 0.00000 0.05162 0.05051 2.20977 D19 3.11178 0.00002 0.00000 0.05518 0.05495 -3.11646 D20 -1.12658 0.00005 0.00000 0.04939 0.04955 -1.07703 D21 0.99745 0.00003 0.00000 0.05858 0.05822 1.05567 D22 1.11393 -0.00002 0.00000 0.05339 0.05373 1.16767 D23 -3.12442 0.00001 0.00000 0.04761 0.04834 -3.07609 D24 -1.00040 -0.00001 0.00000 0.05680 0.05701 -0.94339 D25 -0.92412 -0.00002 0.00000 0.04878 0.04899 -0.87513 D26 1.12071 0.00001 0.00000 0.04299 0.04359 1.16430 D27 -3.03845 -0.00001 0.00000 0.05219 0.05226 -2.98619 D28 -0.18371 -0.00003 0.00000 -0.00520 -0.00542 -0.18913 D29 2.47128 0.00000 0.00000 -0.03341 -0.03384 2.43743 D30 -2.15903 -0.00001 0.00000 -0.01179 -0.01119 -2.17023 D31 -3.10933 0.00002 0.00000 0.05518 0.05540 -3.05393 D32 1.12836 -0.00001 0.00000 0.04667 0.04652 1.17488 D33 -0.99502 0.00001 0.00000 0.05609 0.05644 -0.93858 D34 0.92809 -0.00002 0.00000 0.04666 0.04633 0.97442 D35 -1.11740 -0.00005 0.00000 0.03816 0.03745 -1.07995 D36 3.04239 -0.00003 0.00000 0.04757 0.04737 3.08976 D37 -1.11030 -0.00003 0.00000 0.04315 0.04294 -1.06737 D38 3.12739 -0.00006 0.00000 0.03464 0.03406 -3.12173 D39 1.00400 -0.00004 0.00000 0.04406 0.04398 1.04798 D40 -0.95816 -0.00002 0.00000 0.08385 0.08373 -0.87443 D41 1.21653 -0.00002 0.00000 0.08085 0.08018 1.29670 D42 -2.95730 -0.00005 0.00000 0.08703 0.08640 -2.87090 D43 0.83227 0.00002 0.00000 0.08531 0.08549 0.91775 D44 3.00695 0.00002 0.00000 0.08231 0.08193 3.08888 D45 -1.16688 0.00000 0.00000 0.08849 0.08816 -1.07872 D46 -2.71975 0.00001 0.00000 0.12606 0.12655 -2.59320 D47 -0.54507 0.00001 0.00000 0.12306 0.12299 -0.42207 D48 1.56429 -0.00002 0.00000 0.12924 0.12922 1.69351 D49 1.74164 -0.00002 0.00000 0.02025 0.02077 1.76241 D50 -1.15119 -0.00003 0.00000 0.01654 0.01692 -1.13427 D51 -0.09285 -0.00001 0.00000 0.01785 0.01772 -0.07514 D52 -2.98568 -0.00002 0.00000 0.01413 0.01387 -2.97182 D53 -2.81167 0.00000 0.00000 -0.02402 -0.02458 -2.83625 D54 0.57869 0.00000 0.00000 -0.02774 -0.02843 0.55026 D55 -1.21111 0.00001 0.00000 0.08422 0.08478 -1.12633 D56 0.96378 0.00001 0.00000 0.08773 0.08787 1.05165 D57 2.96345 0.00003 0.00000 0.09166 0.09232 3.05577 D58 -3.00331 0.00001 0.00000 0.08232 0.08251 -2.92080 D59 -0.82842 0.00000 0.00000 0.08582 0.08560 -0.74283 D60 1.17124 0.00002 0.00000 0.08976 0.09005 1.26130 D61 0.55621 -0.00002 0.00000 0.12296 0.12284 0.67905 D62 2.73110 -0.00003 0.00000 0.12646 0.12593 2.85703 D63 -1.55242 0.00000 0.00000 0.13040 0.13038 -1.42203 D64 1.15260 0.00003 0.00000 0.02026 0.01997 1.17257 D65 -1.73845 0.00001 0.00000 0.02034 0.01993 -1.71853 D66 2.98838 0.00000 0.00000 0.01379 0.01399 3.00237 D67 0.09733 -0.00002 0.00000 0.01387 0.01395 0.11127 D68 -0.58361 0.00003 0.00000 -0.02747 -0.02678 -0.61040 D69 2.80851 0.00001 0.00000 -0.02740 -0.02682 2.78169 D70 -0.00666 0.00000 0.00000 -0.15785 -0.15770 -0.16435 D71 -2.17400 -0.00001 0.00000 -0.16595 -0.16547 -2.33946 D72 2.09036 0.00000 0.00000 -0.17066 -0.17077 1.91959 D73 2.16008 0.00002 0.00000 -0.16510 -0.16544 1.99464 D74 -0.00727 0.00001 0.00000 -0.17319 -0.17321 -0.18048 D75 -2.02610 0.00002 0.00000 -0.17791 -0.17851 -2.20461 D76 -2.10488 0.00001 0.00000 -0.16956 -0.16933 -2.27421 D77 2.01096 0.00000 0.00000 -0.17765 -0.17710 1.83386 D78 -0.00787 0.00001 0.00000 -0.18237 -0.18240 -0.19027 D79 0.00094 -0.00001 0.00000 -0.01820 -0.01817 -0.01723 D80 2.89297 0.00001 0.00000 -0.01763 -0.01748 2.87549 D81 -2.89279 -0.00002 0.00000 -0.02137 -0.02147 -2.91426 D82 -0.00076 0.00000 0.00000 -0.02080 -0.02079 -0.02155 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.294583 0.001800 NO RMS Displacement 0.060981 0.001200 NO Predicted change in Energy=-6.316050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583072 0.048663 0.163010 2 6 0 -0.739425 -0.720978 -0.838048 3 6 0 -0.700250 0.660868 -0.882733 4 1 0 -2.921088 0.092060 1.201533 5 1 0 -0.373001 1.272500 -1.713338 6 1 0 -3.446015 0.025653 -0.526794 7 8 0 -1.763271 1.160559 -0.124869 8 8 0 -1.782347 -1.121283 -0.014253 9 1 0 -0.418910 -1.417381 -1.599860 10 6 0 1.160481 -1.375768 0.367893 11 1 0 1.055062 -2.458819 0.325104 12 6 0 1.062338 1.353780 0.345560 13 1 0 0.892748 2.427566 0.283409 14 6 0 2.096669 -0.762283 -0.651141 15 1 0 1.823101 -1.100012 -1.660686 16 6 0 2.131687 0.792623 -0.569648 17 1 0 2.057886 1.239149 -1.569498 18 6 0 0.824199 -0.715828 1.533681 19 1 0 0.395046 -1.269467 2.365067 20 6 0 0.761552 0.694762 1.524747 21 1 0 0.267310 1.219191 2.338402 22 1 0 3.105873 1.112125 -0.174650 23 1 0 3.108062 -1.157377 -0.483509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234613 0.000000 3 C 2.239060 1.383123 0.000000 4 H 1.093009 3.095250 3.098359 0.000000 5 H 3.146883 2.207794 1.082170 4.047550 0.000000 6 H 1.105002 2.824883 2.840671 1.807504 3.522205 7 O 1.411120 2.257669 1.397878 2.059508 2.113910 8 O 1.428760 1.388008 2.258595 2.060841 3.256277 9 H 3.152871 1.080771 2.216426 4.048100 2.692665 10 C 4.010632 2.343648 3.028906 4.416864 3.700867 11 H 4.421511 2.755575 3.777887 4.804672 4.485237 12 C 3.876296 2.991972 2.257331 4.265244 2.511148 13 H 4.213668 3.719541 2.649293 4.565400 2.631217 14 C 4.818760 2.842547 3.146704 5.416659 3.371628 15 H 4.905067 2.717893 3.173832 5.667509 3.233334 16 C 4.828997 3.256733 2.852235 5.399852 2.794954 17 H 5.094834 3.493146 2.900581 5.812453 2.435368 18 C 3.751357 2.840782 3.171481 3.845800 3.991224 19 H 3.931375 3.442064 3.933709 3.768861 4.866711 20 C 3.668553 3.136885 2.816731 3.745605 3.479395 21 H 3.771888 3.855853 3.409340 3.567741 4.102370 22 H 5.797333 4.311228 3.897639 6.265674 3.807342 23 H 5.853335 3.888355 4.238943 6.383660 4.419795 6 7 8 9 10 6 H 0.000000 7 O 2.069101 0.000000 8 O 2.084694 2.284601 0.000000 9 H 3.520964 3.260166 2.112057 0.000000 10 C 4.897372 3.901807 2.978428 2.523541 0.000000 11 H 5.211336 4.609270 3.155163 2.638687 1.089010 12 C 4.780184 2.871011 3.787827 3.695685 2.731403 13 H 5.024985 2.970932 4.454106 4.477809 3.813682 14 C 5.599790 4.344355 3.947312 2.767194 1.513685 15 H 5.506034 4.508989 3.963641 2.265179 2.151799 16 C 5.630349 3.937500 4.392170 3.528597 2.554240 17 H 5.731730 4.085875 4.768418 3.632161 3.375886 18 C 4.798966 3.600919 3.058525 3.443338 1.381184 19 H 4.979351 4.094281 3.228647 4.050315 2.141471 20 C 4.728651 3.051710 3.483958 3.951937 2.405109 21 H 4.839696 3.192867 3.900499 4.788770 3.378531 22 H 6.650689 4.869640 5.376666 4.566588 3.204452 23 H 6.660132 5.406602 4.913004 3.708555 2.136739 11 12 13 14 15 11 H 0.000000 12 C 3.812661 0.000000 13 H 4.889258 1.088871 0.000000 14 C 2.217259 2.557533 3.535243 0.000000 15 H 2.525788 3.259582 4.133868 1.099127 0.000000 16 C 3.539997 1.515259 2.221647 1.557433 2.206276 17 H 4.274358 2.161412 2.490612 2.202410 2.352682 18 C 2.133535 2.398254 3.383608 2.528792 3.368885 19 H 2.451862 3.377146 4.271891 3.500039 4.274897 20 C 3.386792 1.383929 2.135589 2.939388 3.807240 21 H 4.266342 2.149791 2.464617 4.026184 4.877693 22 H 4.148159 2.122511 2.614981 2.181500 2.957593 23 H 2.561722 3.343389 4.283410 1.098689 1.743606 16 17 18 19 20 16 C 0.000000 17 H 1.097511 0.000000 18 C 2.899818 3.869579 0.000000 19 H 3.985058 4.953684 1.087148 0.000000 20 C 2.504663 3.398704 1.412009 2.167639 0.000000 21 H 3.480606 4.298632 2.168410 2.492077 1.086893 22 H 1.098701 1.749289 3.386126 4.412565 2.925403 23 H 2.182482 2.832945 3.078970 3.935404 3.601336 21 22 23 21 H 0.000000 22 H 3.792669 0.000000 23 H 4.656300 2.290423 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594848 0.001537 0.187920 2 6 0 -0.767623 -0.695718 -0.893090 3 6 0 -0.749395 0.687209 -0.878638 4 1 0 -2.905757 -0.005084 1.235756 5 1 0 -0.453087 1.339046 -1.690058 6 1 0 -3.475385 -0.005028 -0.479644 7 8 0 -1.798949 1.137318 -0.072474 8 8 0 -1.782479 -1.147193 -0.060741 9 1 0 -0.457532 -1.353615 -1.692516 10 6 0 1.172794 -1.372494 0.233606 11 1 0 1.081759 -2.454191 0.146502 12 6 0 1.035105 1.353642 0.332549 13 1 0 0.848601 2.426365 0.321570 14 6 0 2.072734 -0.701293 -0.781697 15 1 0 1.777311 -0.999377 -1.797547 16 6 0 2.087685 0.849011 -0.633594 17 1 0 1.980991 1.337022 -1.610831 18 6 0 0.858189 -0.768677 1.435312 19 1 0 0.459215 -1.364186 2.252673 20 6 0 0.775181 0.639853 1.489357 21 1 0 0.295274 1.121043 2.337580 22 1 0 3.067352 1.166179 -0.250447 23 1 0 3.093763 -1.087599 -0.657664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600072 1.0000469 0.9280240 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 649.5860986241 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.018160 0.000002 -0.006295 Ang= -2.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490280729 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000385081 -0.004679401 0.001915214 2 6 0.001940805 -0.000957180 -0.000258353 3 6 -0.000391109 0.000070936 -0.000134643 4 1 -0.000116896 0.000490189 0.000079831 5 1 -0.000024858 0.000040295 0.000134565 6 1 0.000353697 -0.000924114 -0.000177300 7 8 0.001474288 0.003104560 -0.000549507 8 8 -0.003128184 0.002982209 -0.001018850 9 1 -0.000163170 -0.000157448 -0.000011882 10 6 -0.000088465 -0.000452232 -0.000181602 11 1 -0.000001125 -0.000022604 0.000050828 12 6 0.000548602 0.000655185 0.000440859 13 1 0.000073069 0.000014008 0.000034101 14 6 0.000114184 0.000631771 -0.000237097 15 1 0.000237763 0.000124942 -0.000100784 16 6 -0.000138263 -0.000725148 -0.000365165 17 1 -0.000278312 -0.000185885 -0.000143037 18 6 0.000249798 0.000413110 0.000342795 19 1 -0.000141519 0.000023346 -0.000052243 20 6 -0.000307397 -0.000500422 0.000033516 21 1 -0.000048623 -0.000050912 -0.000037145 22 1 0.000141257 -0.000151394 -0.000175878 23 1 0.000079539 0.000256191 0.000411775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679401 RMS 0.000988304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003319661 RMS 0.000427448 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00057 0.00246 0.00427 0.00554 Eigenvalues --- 0.01343 0.01461 0.01500 0.01625 0.02300 Eigenvalues --- 0.02425 0.02542 0.02876 0.03160 0.03547 Eigenvalues --- 0.03643 0.04081 0.04361 0.04690 0.05161 Eigenvalues --- 0.05196 0.05467 0.06926 0.07225 0.07482 Eigenvalues --- 0.07512 0.07950 0.08545 0.09094 0.09623 Eigenvalues --- 0.09898 0.10339 0.10669 0.11099 0.11809 Eigenvalues --- 0.11869 0.12633 0.14551 0.18542 0.18969 Eigenvalues --- 0.23551 0.25451 0.25661 0.25827 0.28632 Eigenvalues --- 0.29194 0.29886 0.30411 0.31512 0.31872 Eigenvalues --- 0.31911 0.32771 0.33988 0.35269 0.35272 Eigenvalues --- 0.35972 0.36064 0.37625 0.38794 0.39170 Eigenvalues --- 0.41521 0.41531 0.43856 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D29 1 0.56875 0.56231 0.17089 -0.16767 0.15768 D17 R5 D54 D12 D68 1 -0.15491 -0.12181 -0.11782 0.11528 0.11520 RFO step: Lambda0=4.885810887D-07 Lambda=-4.81659418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03585801 RMS(Int)= 0.00080634 Iteration 2 RMS(Cart)= 0.00102811 RMS(Int)= 0.00024554 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06549 0.00013 0.00000 0.00090 0.00090 2.06638 R2 2.08815 -0.00015 0.00000 -0.00092 -0.00092 2.08723 R3 2.66663 0.00332 0.00000 0.01848 0.01859 2.68522 R4 2.69997 -0.00279 0.00000 -0.01638 -0.01641 2.68355 R5 2.61372 0.00049 0.00000 0.00146 0.00134 2.61506 R6 2.62296 0.00088 0.00000 0.00668 0.00661 2.62957 R7 2.04236 0.00006 0.00000 0.00094 0.00094 2.04330 R8 4.42885 0.00014 0.00000 -0.05844 -0.05851 4.37034 R9 2.04500 -0.00009 0.00000 -0.00115 -0.00115 2.04386 R10 2.64161 0.00060 0.00000 -0.00732 -0.00728 2.63433 R11 4.26574 0.00020 0.00000 0.06013 0.06016 4.32590 R12 2.05793 0.00002 0.00000 -0.00002 -0.00002 2.05791 R13 2.86045 0.00037 0.00000 0.00189 0.00184 2.86229 R14 2.61006 0.00031 0.00000 0.00283 0.00294 2.61300 R15 2.05767 0.00000 0.00000 -0.00006 -0.00006 2.05761 R16 2.86342 0.00038 0.00000 -0.00045 -0.00048 2.86295 R17 2.61525 0.00021 0.00000 -0.00140 -0.00133 2.61392 R18 2.07705 -0.00001 0.00000 -0.00087 -0.00087 2.07618 R19 2.94312 -0.00067 0.00000 -0.00065 -0.00076 2.94236 R20 2.07622 0.00004 0.00000 0.00001 0.00001 2.07623 R21 2.07399 0.00007 0.00000 0.00091 0.00091 2.07490 R22 2.07624 0.00002 0.00000 0.00015 0.00015 2.07640 R23 2.05441 0.00001 0.00000 -0.00008 -0.00008 2.05433 R24 2.66831 -0.00025 0.00000 -0.00167 -0.00148 2.66683 R25 2.05393 -0.00003 0.00000 0.00028 0.00028 2.05421 A1 1.93099 0.00015 0.00000 -0.00047 -0.00049 1.93050 A2 1.92007 -0.00010 0.00000 -0.00773 -0.00764 1.91243 A3 1.90044 0.00074 0.00000 0.01190 0.01199 1.91243 A4 1.92064 0.00048 0.00000 -0.00245 -0.00235 1.91829 A5 1.92108 -0.00110 0.00000 -0.00459 -0.00444 1.91664 A6 1.86954 -0.00018 0.00000 0.00358 0.00312 1.87266 A7 1.90561 -0.00043 0.00000 -0.00436 -0.00465 1.90096 A8 2.23013 0.00019 0.00000 -0.00561 -0.00615 2.22398 A9 1.84709 -0.00005 0.00000 0.01604 0.01576 1.86285 A10 2.04356 0.00007 0.00000 -0.00969 -0.00979 2.03377 A11 1.79584 0.00049 0.00000 -0.00042 -0.00023 1.79561 A12 1.51303 0.00001 0.00000 0.02269 0.02288 1.53591 A13 2.21184 -0.00007 0.00000 0.00624 0.00595 2.21779 A14 1.89450 0.00010 0.00000 0.00744 0.00732 1.90182 A15 1.88727 -0.00003 0.00000 -0.01350 -0.01394 1.87333 A16 2.03091 -0.00003 0.00000 -0.00027 -0.00026 2.03065 A17 1.57883 -0.00005 0.00000 -0.02193 -0.02176 1.55707 A18 1.76099 0.00009 0.00000 0.01453 0.01500 1.77599 A19 1.84495 -0.00055 0.00000 0.00159 0.00105 1.84600 A20 1.83234 0.00126 0.00000 0.01569 0.01496 1.84731 A21 1.75094 0.00002 0.00000 -0.00752 -0.00743 1.74351 A22 1.61255 -0.00002 0.00000 0.01935 0.01921 1.63175 A23 1.67442 0.00002 0.00000 0.01585 0.01604 1.69046 A24 2.02249 0.00014 0.00000 -0.00037 -0.00020 2.02230 A25 2.07692 -0.00001 0.00000 -0.00040 -0.00041 2.07651 A26 2.12370 -0.00014 0.00000 -0.00973 -0.01036 2.11334 A27 1.72140 0.00001 0.00000 0.00848 0.00849 1.72989 A28 1.67972 -0.00011 0.00000 -0.02302 -0.02302 1.65671 A29 1.71909 -0.00003 0.00000 -0.01398 -0.01377 1.70532 A30 2.02712 0.00009 0.00000 -0.00159 -0.00143 2.02568 A31 2.07645 0.00003 0.00000 0.00113 0.00116 2.07761 A32 2.08480 -0.00007 0.00000 0.01361 0.01293 2.09773 A33 1.91758 0.00008 0.00000 0.00240 0.00278 1.92036 A34 1.96418 0.00009 0.00000 0.00520 0.00398 1.96816 A35 1.89746 0.00002 0.00000 -0.00745 -0.00707 1.89039 A36 1.93952 -0.00011 0.00000 -0.00250 -0.00219 1.93733 A37 1.83254 0.00010 0.00000 0.00425 0.00407 1.83661 A38 1.90746 -0.00018 0.00000 -0.00220 -0.00178 1.90568 A39 1.96652 0.00016 0.00000 0.00401 0.00278 1.96929 A40 1.93063 0.00005 0.00000 -0.00481 -0.00439 1.92624 A41 1.87644 0.00003 0.00000 0.00489 0.00524 1.88167 A42 1.93586 -0.00010 0.00000 -0.00015 0.00019 1.93606 A43 1.90612 -0.00023 0.00000 -0.00191 -0.00154 1.90458 A44 1.84298 0.00009 0.00000 -0.00225 -0.00244 1.84054 A45 2.09239 -0.00003 0.00000 0.00217 0.00226 2.09465 A46 2.07463 0.00006 0.00000 -0.00354 -0.00373 2.07091 A47 2.08986 -0.00004 0.00000 0.00001 0.00011 2.08997 A48 2.06175 0.00004 0.00000 0.00546 0.00523 2.06698 A49 2.10241 0.00000 0.00000 -0.00372 -0.00361 2.09879 A50 2.09146 -0.00002 0.00000 -0.00105 -0.00092 2.09054 D1 2.40797 0.00026 0.00000 -0.03283 -0.03289 2.37508 D2 -1.74326 0.00069 0.00000 -0.04014 -0.04003 -1.78328 D3 0.34489 -0.00047 0.00000 -0.04491 -0.04484 0.30005 D4 -2.44514 0.00026 0.00000 0.06030 0.06036 -2.38478 D5 1.71853 0.00029 0.00000 0.05616 0.05611 1.77464 D6 -0.36934 0.00044 0.00000 0.05956 0.05958 -0.30975 D7 -2.60157 0.00031 0.00000 0.00354 0.00328 -2.59829 D8 -0.04313 0.00032 0.00000 0.02769 0.02745 -0.01568 D9 1.85308 0.00045 0.00000 0.04155 0.04149 1.89457 D10 0.04427 -0.00008 0.00000 -0.04281 -0.04285 0.00141 D11 2.60271 -0.00008 0.00000 -0.01866 -0.01868 2.58403 D12 -1.78426 0.00005 0.00000 -0.00480 -0.00464 -1.78890 D13 1.75940 -0.00003 0.00000 -0.00172 -0.00192 1.75748 D14 -1.96534 -0.00003 0.00000 0.02244 0.02225 -1.94309 D15 -0.06913 0.00010 0.00000 0.03629 0.03629 -0.03284 D16 0.25355 -0.00018 0.00000 -0.05171 -0.05182 0.20173 D17 -2.45205 0.00011 0.00000 -0.01206 -0.01232 -2.46437 D18 2.20977 -0.00018 0.00000 -0.03551 -0.03597 2.17380 D19 -3.11646 -0.00016 0.00000 -0.02861 -0.02875 3.13797 D20 -1.07703 -0.00001 0.00000 -0.02567 -0.02571 -1.10274 D21 1.05567 -0.00015 0.00000 -0.03081 -0.03097 1.02469 D22 1.16767 0.00014 0.00000 -0.02972 -0.02956 1.13810 D23 -3.07609 0.00028 0.00000 -0.02678 -0.02652 -3.10261 D24 -0.94339 0.00014 0.00000 -0.03192 -0.03178 -0.97517 D25 -0.87513 0.00004 0.00000 -0.02491 -0.02481 -0.89994 D26 1.16430 0.00018 0.00000 -0.02197 -0.02178 1.14253 D27 -2.98619 0.00004 0.00000 -0.02712 -0.02704 -3.01322 D28 -0.18913 0.00033 0.00000 0.01245 0.01234 -0.17679 D29 2.43743 0.00031 0.00000 0.03589 0.03559 2.47302 D30 -2.17023 0.00029 0.00000 0.01830 0.01840 -2.15183 D31 -3.05393 -0.00011 0.00000 -0.02983 -0.02967 -3.08360 D32 1.17488 -0.00018 0.00000 -0.02464 -0.02459 1.15029 D33 -0.93858 -0.00008 0.00000 -0.03013 -0.02994 -0.96853 D34 0.97442 0.00000 0.00000 -0.02347 -0.02363 0.95078 D35 -1.07995 -0.00008 0.00000 -0.01828 -0.01856 -1.09851 D36 3.08976 0.00003 0.00000 -0.02377 -0.02391 3.06585 D37 -1.06737 0.00003 0.00000 -0.01992 -0.01999 -1.08735 D38 -3.12173 -0.00005 0.00000 -0.01473 -0.01491 -3.13664 D39 1.04798 0.00005 0.00000 -0.02022 -0.02026 1.02772 D40 -0.87443 0.00001 0.00000 -0.04661 -0.04665 -0.92108 D41 1.29670 -0.00002 0.00000 -0.04431 -0.04452 1.25218 D42 -2.87090 -0.00017 0.00000 -0.04886 -0.04908 -2.91999 D43 0.91775 0.00004 0.00000 -0.04530 -0.04525 0.87250 D44 3.08888 0.00001 0.00000 -0.04300 -0.04312 3.04576 D45 -1.07872 -0.00014 0.00000 -0.04755 -0.04768 -1.12640 D46 -2.59320 0.00002 0.00000 -0.07624 -0.07606 -2.66926 D47 -0.42207 0.00000 0.00000 -0.07394 -0.07393 -0.49600 D48 1.69351 -0.00015 0.00000 -0.07849 -0.07849 1.61502 D49 1.76241 -0.00005 0.00000 -0.01616 -0.01597 1.74644 D50 -1.13427 -0.00003 0.00000 -0.00996 -0.00982 -1.14409 D51 -0.07514 -0.00008 0.00000 -0.01680 -0.01685 -0.09199 D52 -2.97182 -0.00005 0.00000 -0.01060 -0.01070 -2.98252 D53 -2.83625 -0.00009 0.00000 0.01515 0.01494 -2.82131 D54 0.55026 -0.00007 0.00000 0.02135 0.02108 0.57135 D55 -1.12633 -0.00012 0.00000 -0.04784 -0.04764 -1.17397 D56 1.05165 -0.00009 0.00000 -0.04874 -0.04869 1.00295 D57 3.05577 0.00006 0.00000 -0.05119 -0.05097 3.00481 D58 -2.92080 -0.00010 0.00000 -0.04496 -0.04488 -2.96569 D59 -0.74283 -0.00007 0.00000 -0.04586 -0.04594 -0.78876 D60 1.26130 0.00008 0.00000 -0.04830 -0.04821 1.21309 D61 0.67905 -0.00024 0.00000 -0.07487 -0.07490 0.60416 D62 2.85703 -0.00021 0.00000 -0.07577 -0.07595 2.78108 D63 -1.42203 -0.00006 0.00000 -0.07822 -0.07822 -1.50025 D64 1.17257 0.00005 0.00000 -0.01127 -0.01132 1.16125 D65 -1.71853 0.00001 0.00000 -0.01423 -0.01434 -1.73287 D66 3.00237 0.00006 0.00000 -0.00947 -0.00938 2.99299 D67 0.11127 0.00001 0.00000 -0.01243 -0.01240 0.09887 D68 -0.61040 0.00022 0.00000 0.02071 0.02096 -0.58943 D69 2.78169 0.00017 0.00000 0.01775 0.01794 2.79963 D70 -0.16435 0.00015 0.00000 0.09351 0.09356 -0.07079 D71 -2.33946 0.00004 0.00000 0.09696 0.09712 -2.24235 D72 1.91959 0.00013 0.00000 0.10092 0.10088 2.02047 D73 1.99464 0.00023 0.00000 0.09862 0.09850 2.09314 D74 -0.18048 0.00012 0.00000 0.10207 0.10206 -0.07842 D75 -2.20461 0.00021 0.00000 0.10603 0.10582 -2.09878 D76 -2.27421 0.00019 0.00000 0.10106 0.10114 -2.17307 D77 1.83386 0.00008 0.00000 0.10450 0.10469 1.93856 D78 -0.19027 0.00016 0.00000 0.10846 0.10845 -0.08181 D79 -0.01723 -0.00002 0.00000 0.00457 0.00457 -0.01265 D80 2.87549 0.00003 0.00000 0.00711 0.00718 2.88267 D81 -2.91426 0.00000 0.00000 0.01045 0.01040 -2.90387 D82 -0.02155 0.00005 0.00000 0.01299 0.01300 -0.00855 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.176010 0.001800 NO RMS Displacement 0.035825 0.001200 NO Predicted change in Energy=-2.905973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579826 0.019341 0.171823 2 6 0 -0.723675 -0.706689 -0.857450 3 6 0 -0.709837 0.676860 -0.881647 4 1 0 -2.882410 0.045898 1.222272 5 1 0 -0.375993 1.311448 -1.691354 6 1 0 -3.465698 0.005650 -0.487717 7 8 0 -1.776102 1.154002 -0.120907 8 8 0 -1.785195 -1.133438 -0.065395 9 1 0 -0.403426 -1.380817 -1.639837 10 6 0 1.127292 -1.369914 0.360157 11 1 0 1.005620 -2.451010 0.311724 12 6 0 1.089770 1.362667 0.355835 13 1 0 0.937653 2.439351 0.299449 14 6 0 2.106950 -0.770236 -0.627183 15 1 0 1.891970 -1.136767 -1.640353 16 6 0 2.124417 0.786223 -0.588866 17 1 0 1.997551 1.204778 -1.595990 18 6 0 0.799719 -0.710754 1.530700 19 1 0 0.347253 -1.257386 2.354267 20 6 0 0.772277 0.700203 1.527866 21 1 0 0.291989 1.232491 2.344968 22 1 0 3.113433 1.126964 -0.252615 23 1 0 3.110900 -1.148560 -0.390368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243171 0.000000 3 C 2.244769 1.383830 0.000000 4 H 1.093483 3.090593 3.089444 0.000000 5 H 3.161937 2.211144 1.081563 4.046351 0.000000 6 H 1.104514 2.857065 2.863647 1.807182 3.563723 7 O 1.420957 2.261033 1.394027 2.062993 2.109833 8 O 1.420074 1.391506 2.258283 2.062232 3.256848 9 H 3.158998 1.081266 2.214220 4.046300 2.692897 10 C 3.963360 2.312686 3.017682 4.338833 3.695709 11 H 4.356332 2.720310 3.761715 4.709610 4.480766 12 C 3.912073 3.007138 2.289165 4.273500 2.518346 13 H 4.271463 3.741123 2.686185 4.601424 2.638395 14 C 4.819514 2.840687 3.176969 5.383333 3.410407 15 H 4.961606 2.763966 3.261024 5.691048 3.337667 16 C 4.826661 3.226849 2.851434 5.375558 2.782696 17 H 5.048050 3.406497 2.849374 5.753228 2.377854 18 C 3.714957 2.832668 3.166015 3.771700 3.981612 19 H 3.867929 3.430055 3.915339 3.662060 4.846549 20 C 3.679541 3.147531 2.828951 3.725351 3.472106 21 H 3.800212 3.879108 3.423949 3.570051 4.091983 22 H 5.815511 4.295522 3.900726 6.268503 3.778901 23 H 5.836473 3.888108 4.262809 6.320372 4.461236 6 7 8 9 10 6 H 0.000000 7 O 2.075572 0.000000 8 O 2.073637 2.288131 0.000000 9 H 3.553474 3.258327 2.109348 0.000000 10 C 4.868945 3.877018 2.952896 2.518569 0.000000 11 H 5.164007 4.573976 3.109158 2.634257 1.088999 12 C 4.827563 2.912738 3.830587 3.706621 2.732841 13 H 5.092351 3.032044 4.506866 4.489210 3.814466 14 C 5.628131 4.363153 3.949217 2.774935 1.514657 15 H 5.598062 4.583786 4.000256 2.308334 2.154329 16 C 5.645256 3.945668 4.386819 3.491503 2.558091 17 H 5.702041 4.052025 4.703099 3.528727 3.348567 18 C 4.772947 3.583290 3.067240 3.456710 1.382738 19 H 4.920439 4.055848 3.227609 4.065909 2.144200 20 C 4.743987 3.068977 3.527235 3.968282 2.403115 21 H 4.863071 3.219270 3.965119 4.815771 3.377827 22 H 6.678142 4.891383 5.398242 4.536699 3.248791 23 H 6.677823 5.408991 4.906891 3.737058 2.132367 11 12 13 14 15 11 H 0.000000 12 C 3.814860 0.000000 13 H 4.890849 1.088838 0.000000 14 C 2.217989 2.559347 3.539401 0.000000 15 H 2.514648 3.297797 4.178777 1.098669 0.000000 16 C 3.541531 1.515005 2.220438 1.557029 2.203985 17 H 4.241237 2.158383 2.498048 2.202552 2.344344 18 C 2.134663 2.400732 3.384992 2.523658 3.380840 19 H 2.455640 3.377830 4.270446 3.496125 4.284587 20 C 3.385793 1.383227 2.135649 2.930492 3.829594 21 H 4.267497 2.147103 2.461207 4.017298 4.904703 22 H 4.190854 2.126259 2.600221 2.180064 2.922715 23 H 2.573231 3.308783 4.251112 1.098693 1.745964 16 17 18 19 20 16 C 0.000000 17 H 1.097991 0.000000 18 C 2.913473 3.857494 0.000000 19 H 3.999584 4.938650 1.087103 0.000000 20 C 2.513213 3.393284 1.411227 2.166965 0.000000 21 H 3.487739 4.294283 2.167262 2.490507 1.087043 22 H 1.098781 1.748114 3.451187 4.486949 2.972079 23 H 2.180810 2.869019 3.037060 3.896487 3.544955 21 22 23 21 H 0.000000 22 H 3.836550 0.000000 23 H 4.593226 2.279691 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588720 0.000625 0.205982 2 6 0 -0.758989 -0.694785 -0.889603 3 6 0 -0.753199 0.689031 -0.887612 4 1 0 -2.861222 0.005400 1.264956 5 1 0 -0.446066 1.340869 -1.694182 6 1 0 -3.493039 -0.005694 -0.428146 7 8 0 -1.799751 1.145344 -0.087726 8 8 0 -1.795099 -1.142752 -0.075913 9 1 0 -0.457709 -1.352004 -1.693612 10 6 0 1.129599 -1.370220 0.261718 11 1 0 1.012334 -2.450892 0.196026 12 6 0 1.077453 1.361681 0.310942 13 1 0 0.918066 2.438334 0.279606 14 6 0 2.077370 -0.746120 -0.741485 15 1 0 1.835402 -1.094544 -1.754957 16 6 0 2.087659 0.809403 -0.673800 17 1 0 1.929770 1.246310 -1.668671 18 6 0 0.832199 -0.735401 1.453575 19 1 0 0.406423 -1.300258 2.279071 20 6 0 0.797192 0.675169 1.478620 21 1 0 0.337690 1.188978 2.319168 22 1 0 3.084077 1.149469 -0.359435 23 1 0 3.089688 -1.122995 -0.540730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542654 0.9987549 0.9271342 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 649.1425075208 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010556 0.000089 0.004231 Ang= 1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490549173 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.000059896 0.000533578 -0.000085939 2 6 0.000107119 0.000253425 -0.000194259 3 6 0.000100803 -0.000066109 -0.000021768 4 1 0.000009681 -0.000066507 0.000032652 5 1 -0.000002296 -0.000014675 -0.000021423 6 1 -0.000058026 0.000155188 0.000043711 7 8 -0.000217982 -0.000477316 0.000063435 8 8 0.000178282 -0.000349259 0.000193350 9 1 0.000103148 0.000043683 0.000001707 10 6 -0.000120369 0.000093490 0.000012036 11 1 -0.000065268 0.000013288 -0.000024737 12 6 -0.000013100 -0.000078514 -0.000046107 13 1 0.000053446 0.000006571 0.000037183 14 6 -0.000058957 -0.000136245 0.000013909 15 1 0.000100905 -0.000065098 0.000006309 16 6 0.000016391 0.000121422 0.000094448 17 1 -0.000122815 -0.000020935 0.000017999 18 6 0.000025492 -0.000125798 -0.000060251 19 1 0.000008957 -0.000012160 0.000001000 20 6 0.000024940 0.000097835 -0.000024046 21 1 0.000004698 0.000004648 -0.000003133 22 1 0.000012468 0.000087077 -0.000120682 23 1 -0.000027622 0.000002414 0.000084603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533578 RMS 0.000127509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378238 RMS 0.000063696 Search for a saddle point. Step number 16 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 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00042 0.00271 0.00428 0.00555 Eigenvalues --- 0.01343 0.01461 0.01500 0.01625 0.02302 Eigenvalues --- 0.02426 0.02543 0.02878 0.03162 0.03550 Eigenvalues --- 0.03648 0.04083 0.04361 0.04693 0.05164 Eigenvalues --- 0.05200 0.05472 0.06930 0.07230 0.07483 Eigenvalues --- 0.07512 0.07951 0.08547 0.09108 0.09626 Eigenvalues --- 0.09931 0.10347 0.10669 0.11114 0.11812 Eigenvalues --- 0.11869 0.12659 0.14567 0.18616 0.18983 Eigenvalues --- 0.23703 0.25478 0.25774 0.25880 0.28662 Eigenvalues --- 0.29374 0.29891 0.30415 0.31516 0.31910 Eigenvalues --- 0.31926 0.32771 0.33990 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37695 0.38795 0.39189 Eigenvalues --- 0.41540 0.41581 0.43864 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D7 D29 1 -0.56752 -0.56367 -0.17031 0.16813 -0.15609 D17 R5 D54 D68 D13 1 0.15578 0.12209 0.11724 -0.11586 0.11349 RFO step: Lambda0=2.781189053D-08 Lambda=-1.09216698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03834428 RMS(Int)= 0.00084621 Iteration 2 RMS(Cart)= 0.00106215 RMS(Int)= 0.00022889 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00022889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 0.00003 0.00000 0.00033 0.00033 2.06671 R2 2.08723 0.00002 0.00000 0.00028 0.00028 2.08751 R3 2.68522 -0.00038 0.00000 -0.00622 -0.00609 2.67913 R4 2.68355 0.00035 0.00000 0.00554 0.00568 2.68923 R5 2.61506 -0.00019 0.00000 -0.00235 -0.00258 2.61248 R6 2.62957 0.00019 0.00000 0.00378 0.00373 2.63330 R7 2.04330 0.00000 0.00000 -0.00010 -0.00010 2.04320 R8 4.37034 -0.00010 0.00000 -0.01344 -0.01345 4.35689 R9 2.04386 0.00001 0.00000 -0.00011 -0.00011 2.04375 R10 2.63433 0.00005 0.00000 -0.00091 -0.00097 2.63336 R11 4.32590 -0.00003 0.00000 0.01462 0.01459 4.34048 R12 2.05791 0.00000 0.00000 -0.00027 -0.00027 2.05764 R13 2.86229 -0.00007 0.00000 -0.00073 -0.00073 2.86156 R14 2.61300 -0.00010 0.00000 -0.00148 -0.00145 2.61155 R15 2.05761 0.00000 0.00000 0.00033 0.00033 2.05793 R16 2.86295 -0.00009 0.00000 -0.00116 -0.00116 2.86178 R17 2.61392 -0.00003 0.00000 -0.00099 -0.00095 2.61297 R18 2.07618 0.00000 0.00000 -0.00089 -0.00089 2.07530 R19 2.94236 0.00014 0.00000 0.00271 0.00270 2.94506 R20 2.07623 -0.00001 0.00000 0.00013 0.00013 2.07636 R21 2.07490 -0.00001 0.00000 0.00081 0.00081 2.07571 R22 2.07640 0.00000 0.00000 -0.00026 -0.00026 2.07614 R23 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R24 2.66683 0.00007 0.00000 0.00132 0.00139 2.66822 R25 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 A1 1.93050 -0.00003 0.00000 -0.00100 -0.00100 1.92949 A2 1.91243 0.00007 0.00000 0.00232 0.00227 1.91470 A3 1.91243 -0.00005 0.00000 -0.00339 -0.00343 1.90900 A4 1.91829 -0.00008 0.00000 -0.00050 -0.00047 1.91782 A5 1.91664 0.00020 0.00000 0.00394 0.00397 1.92062 A6 1.87266 -0.00011 0.00000 -0.00137 -0.00135 1.87130 A7 1.90096 0.00000 0.00000 0.00239 0.00245 1.90341 A8 2.22398 -0.00001 0.00000 -0.00090 -0.00099 2.22300 A9 1.86285 0.00005 0.00000 0.00407 0.00353 1.86639 A10 2.03377 0.00004 0.00000 0.00144 0.00148 2.03525 A11 1.79561 -0.00009 0.00000 -0.01923 -0.01893 1.77668 A12 1.53591 -0.00001 0.00000 0.00715 0.00738 1.54328 A13 2.21779 0.00000 0.00000 0.00246 0.00237 2.22016 A14 1.90182 -0.00003 0.00000 -0.00275 -0.00270 1.89913 A15 1.87333 0.00001 0.00000 -0.00224 -0.00279 1.87054 A16 2.03065 0.00004 0.00000 0.00319 0.00324 2.03388 A17 1.55707 0.00000 0.00000 -0.01160 -0.01137 1.54569 A18 1.77599 -0.00002 0.00000 0.01072 0.01103 1.78702 A19 1.84600 0.00020 0.00000 0.00334 0.00315 1.84915 A20 1.84731 -0.00007 0.00000 -0.00287 -0.00304 1.84427 A21 1.74351 0.00000 0.00000 -0.01081 -0.01070 1.73281 A22 1.63175 -0.00003 0.00000 0.01322 0.01301 1.64477 A23 1.69046 0.00002 0.00000 0.00838 0.00850 1.69896 A24 2.02230 -0.00001 0.00000 0.00252 0.00283 2.02512 A25 2.07651 -0.00001 0.00000 0.00138 0.00144 2.07794 A26 2.11334 0.00002 0.00000 -0.00844 -0.00886 2.10448 A27 1.72989 0.00002 0.00000 0.00838 0.00850 1.73838 A28 1.65671 -0.00002 0.00000 -0.01412 -0.01436 1.64235 A29 1.70532 0.00000 0.00000 -0.00605 -0.00591 1.69941 A30 2.02568 -0.00001 0.00000 -0.00328 -0.00298 2.02270 A31 2.07761 -0.00002 0.00000 -0.00219 -0.00216 2.07545 A32 2.09773 0.00002 0.00000 0.01064 0.01025 2.10798 A33 1.92036 -0.00002 0.00000 0.00257 0.00298 1.92334 A34 1.96816 0.00000 0.00000 0.00242 0.00115 1.96930 A35 1.89039 -0.00001 0.00000 -0.00576 -0.00539 1.88500 A36 1.93733 0.00001 0.00000 -0.00101 -0.00068 1.93665 A37 1.83661 -0.00001 0.00000 0.00162 0.00143 1.83804 A38 1.90568 0.00003 0.00000 -0.00007 0.00036 1.90603 A39 1.96929 -0.00004 0.00000 0.00031 -0.00097 1.96833 A40 1.92624 -0.00001 0.00000 -0.00527 -0.00485 1.92139 A41 1.88167 0.00001 0.00000 0.00547 0.00584 1.88751 A42 1.93606 0.00002 0.00000 0.00038 0.00070 1.93676 A43 1.90458 0.00004 0.00000 0.00191 0.00233 1.90691 A44 1.84054 -0.00001 0.00000 -0.00274 -0.00292 1.83761 A45 2.09465 0.00000 0.00000 0.00260 0.00274 2.09739 A46 2.07091 -0.00001 0.00000 -0.00167 -0.00197 2.06893 A47 2.08997 0.00001 0.00000 0.00040 0.00054 2.09051 A48 2.06698 0.00000 0.00000 0.00189 0.00160 2.06858 A49 2.09879 -0.00001 0.00000 -0.00278 -0.00265 2.09615 A50 2.09054 0.00000 0.00000 -0.00054 -0.00040 2.09014 D1 2.37508 -0.00007 0.00000 0.00653 0.00655 2.38163 D2 -1.78328 -0.00011 0.00000 0.00645 0.00647 -1.77681 D3 0.30005 0.00002 0.00000 0.01009 0.01019 0.31024 D4 -2.38478 0.00001 0.00000 0.00168 0.00166 -2.38312 D5 1.77464 -0.00004 0.00000 0.00259 0.00257 1.77721 D6 -0.30975 0.00001 0.00000 0.00179 0.00170 -0.30805 D7 -2.59829 -0.00004 0.00000 0.01189 0.01181 -2.58649 D8 -0.01568 -0.00002 0.00000 0.01816 0.01815 0.00248 D9 1.89457 -0.00005 0.00000 0.02818 0.02829 1.92286 D10 0.00141 0.00002 0.00000 0.01839 0.01838 0.01980 D11 2.58403 0.00005 0.00000 0.02467 0.02473 2.60876 D12 -1.78890 0.00001 0.00000 0.03469 0.03486 -1.75404 D13 1.75748 0.00004 0.00000 0.03095 0.03077 1.78824 D14 -1.94309 0.00007 0.00000 0.03723 0.03711 -1.90598 D15 -0.03284 0.00003 0.00000 0.04725 0.04725 0.01440 D16 0.20173 0.00000 0.00000 -0.01222 -0.01218 0.18955 D17 -2.46437 -0.00004 0.00000 -0.01706 -0.01704 -2.48142 D18 2.17380 0.00001 0.00000 -0.01571 -0.01609 2.15771 D19 3.13797 -0.00002 0.00000 -0.03983 -0.03974 3.09823 D20 -1.10274 -0.00004 0.00000 -0.03594 -0.03566 -1.13840 D21 1.02469 -0.00002 0.00000 -0.04093 -0.04091 0.98378 D22 1.13810 0.00000 0.00000 -0.03571 -0.03562 1.10249 D23 -3.10261 -0.00002 0.00000 -0.03183 -0.03153 -3.13414 D24 -0.97517 0.00000 0.00000 -0.03681 -0.03679 -1.01196 D25 -0.89994 -0.00003 0.00000 -0.03743 -0.03740 -0.93734 D26 1.14253 -0.00005 0.00000 -0.03355 -0.03331 1.10921 D27 -3.01322 -0.00003 0.00000 -0.03853 -0.03857 -3.05179 D28 -0.17679 -0.00003 0.00000 -0.01760 -0.01767 -0.19446 D29 2.47302 -0.00002 0.00000 -0.01208 -0.01214 2.46089 D30 -2.15183 -0.00002 0.00000 -0.01902 -0.01863 -2.17046 D31 -3.08360 0.00000 0.00000 -0.03860 -0.03868 -3.12228 D32 1.15029 0.00001 0.00000 -0.03355 -0.03384 1.11645 D33 -0.96853 -0.00001 0.00000 -0.04038 -0.04038 -1.00891 D34 0.95078 0.00000 0.00000 -0.03619 -0.03623 0.91455 D35 -1.09851 0.00001 0.00000 -0.03115 -0.03140 -1.12991 D36 3.06585 -0.00001 0.00000 -0.03797 -0.03794 3.02792 D37 -1.08735 -0.00004 0.00000 -0.03780 -0.03789 -1.12524 D38 -3.13664 -0.00003 0.00000 -0.03276 -0.03306 3.11349 D39 1.02772 -0.00005 0.00000 -0.03958 -0.03960 0.98812 D40 -0.92108 -0.00004 0.00000 -0.05561 -0.05565 -0.97673 D41 1.25218 -0.00003 0.00000 -0.05321 -0.05342 1.19875 D42 -2.91999 -0.00001 0.00000 -0.05572 -0.05595 -2.97593 D43 0.87250 -0.00005 0.00000 -0.06058 -0.06051 0.81200 D44 3.04576 -0.00004 0.00000 -0.05819 -0.05828 2.98748 D45 -1.12640 -0.00002 0.00000 -0.06069 -0.06080 -1.18721 D46 -2.66926 -0.00005 0.00000 -0.07230 -0.07213 -2.74139 D47 -0.49600 -0.00004 0.00000 -0.06990 -0.06990 -0.56591 D48 1.61502 -0.00002 0.00000 -0.07241 -0.07243 1.54259 D49 1.74644 0.00002 0.00000 -0.00494 -0.00474 1.74170 D50 -1.14409 0.00002 0.00000 -0.01089 -0.01071 -1.15480 D51 -0.09199 0.00001 0.00000 0.00231 0.00228 -0.08970 D52 -2.98252 0.00001 0.00000 -0.00364 -0.00369 -2.98621 D53 -2.82131 0.00000 0.00000 0.01423 0.01404 -2.80727 D54 0.57135 0.00001 0.00000 0.00827 0.00807 0.57942 D55 -1.17397 -0.00001 0.00000 -0.05451 -0.05427 -1.22824 D56 1.00295 -0.00002 0.00000 -0.05783 -0.05778 0.94518 D57 3.00481 -0.00004 0.00000 -0.06081 -0.06057 2.94424 D58 -2.96569 -0.00002 0.00000 -0.05598 -0.05587 -3.02156 D59 -0.78876 -0.00004 0.00000 -0.05930 -0.05937 -0.84814 D60 1.21309 -0.00006 0.00000 -0.06227 -0.06216 1.15092 D61 0.60416 -0.00002 0.00000 -0.06805 -0.06803 0.53612 D62 2.78108 -0.00003 0.00000 -0.07137 -0.07154 2.70954 D63 -1.50025 -0.00005 0.00000 -0.07434 -0.07433 -1.57458 D64 1.16125 -0.00005 0.00000 -0.01231 -0.01249 1.14876 D65 -1.73287 -0.00002 0.00000 -0.00580 -0.00601 -1.73888 D66 2.99299 -0.00002 0.00000 -0.00675 -0.00670 2.98629 D67 0.09887 0.00000 0.00000 -0.00025 -0.00021 0.09866 D68 -0.58943 -0.00003 0.00000 0.00553 0.00575 -0.58368 D69 2.79963 0.00000 0.00000 0.01203 0.01224 2.81187 D70 -0.07079 0.00003 0.00000 0.09229 0.09228 0.02149 D71 -2.24235 0.00007 0.00000 0.09871 0.09886 -2.14349 D72 2.02047 0.00005 0.00000 0.10068 0.10062 2.12109 D73 2.09314 0.00002 0.00000 0.09670 0.09654 2.18968 D74 -0.07842 0.00006 0.00000 0.10312 0.10312 0.02471 D75 -2.09878 0.00004 0.00000 0.10509 0.10489 -1.99390 D76 -2.17307 0.00003 0.00000 0.09805 0.09810 -2.07497 D77 1.93856 0.00007 0.00000 0.10447 0.10468 2.04324 D78 -0.08181 0.00005 0.00000 0.10644 0.10645 0.02463 D79 -0.01265 0.00002 0.00000 0.02293 0.02294 0.01029 D80 2.88267 -0.00001 0.00000 0.01613 0.01614 2.89881 D81 -2.90387 0.00002 0.00000 0.01666 0.01666 -2.88720 D82 -0.00855 0.00000 0.00000 0.00986 0.00987 0.00132 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.172678 0.001800 NO RMS Displacement 0.038325 0.001200 NO Predicted change in Energy=-6.556761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578670 -0.004236 0.172654 2 6 0 -0.715885 -0.682872 -0.879756 3 6 0 -0.716718 0.699505 -0.864386 4 1 0 -2.880801 -0.020595 1.223623 5 1 0 -0.395015 1.362502 -1.655964 6 1 0 -3.465640 0.006461 -0.485713 7 8 0 -1.778998 1.139499 -0.077078 8 8 0 -1.777965 -1.147130 -0.106298 9 1 0 -0.378463 -1.330070 -1.677444 10 6 0 1.104004 -1.367214 0.359326 11 1 0 0.958944 -2.444943 0.303976 12 6 0 1.110873 1.365281 0.357225 13 1 0 0.979260 2.445149 0.307143 14 6 0 2.119032 -0.783122 -0.600657 15 1 0 1.961632 -1.185740 -1.610194 16 6 0 2.111395 0.775255 -0.614475 17 1 0 1.925136 1.158454 -1.626895 18 6 0 0.780415 -0.705584 1.528675 19 1 0 0.309725 -1.242896 2.348149 20 6 0 0.790065 0.706346 1.529749 21 1 0 0.327766 1.248402 2.350788 22 1 0 3.109994 1.144927 -0.343993 23 1 0 3.114546 -1.137074 -0.299075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244567 0.000000 3 C 2.244452 1.382463 0.000000 4 H 1.093658 3.090255 3.092181 0.000000 5 H 3.159139 2.211111 1.081505 4.047729 0.000000 6 H 1.104661 2.862098 2.860118 1.806820 3.554866 7 O 1.417734 2.257330 1.393516 2.061944 2.111402 8 O 1.423077 1.393481 2.260753 2.062527 3.257648 9 H 3.165692 1.081214 2.212386 4.048779 2.692708 10 C 3.931239 2.305568 3.013938 4.294073 3.709420 11 H 4.299885 2.703917 3.749728 4.633234 4.491236 12 C 3.939844 3.010332 2.296885 4.313324 2.514088 13 H 4.321624 3.750568 2.701128 4.671178 2.629552 14 C 4.824218 2.850386 3.210796 5.376596 3.469554 15 H 5.018848 2.820551 3.359157 5.730378 3.471227 16 C 4.819117 3.192181 2.840144 5.379034 2.776986 17 H 4.987433 3.305100 2.787731 5.710748 2.329288 18 C 3.689733 2.835483 3.153160 3.737214 3.974989 19 H 3.822288 3.432911 3.891901 3.596948 4.828839 20 C 3.700677 3.162835 2.828838 3.754653 3.461752 21 H 3.841971 3.905821 3.424847 3.629843 4.073020 22 H 5.826525 4.273785 3.887536 6.301229 3.748826 23 H 5.823964 3.900729 4.286161 6.285644 4.517305 6 7 8 9 10 6 H 0.000000 7 O 2.072563 0.000000 8 O 2.079176 2.286816 0.000000 9 H 3.568921 3.259055 2.112007 0.000000 10 C 4.845897 3.845225 2.927626 2.519428 0.000000 11 H 5.119564 4.526561 3.056684 2.637731 1.088855 12 C 4.847825 2.931032 3.856482 3.690924 2.732505 13 H 5.131564 3.075765 4.547273 4.475966 3.814760 14 C 5.641384 4.377813 3.945058 2.774186 1.514270 15 H 5.669310 4.663635 4.030854 2.345506 2.155798 16 C 5.631247 3.944189 4.368173 3.429532 2.559941 17 H 5.629373 4.015333 4.619621 3.391441 3.316373 18 C 4.753288 3.540249 3.068128 3.465859 1.381970 19 H 4.883139 3.990025 3.223652 4.084924 2.145170 20 C 4.760562 3.060980 3.564661 3.974737 2.401687 21 H 4.896742 3.216340 4.026158 4.834659 3.377856 22 H 6.674964 4.896275 5.403904 4.480294 3.290821 23 H 6.681418 5.401743 4.896318 3.760088 2.128082 11 12 13 14 15 11 H 0.000000 12 C 3.813624 0.000000 13 H 4.890135 1.089010 0.000000 14 C 2.219418 2.559211 3.541880 0.000000 15 H 2.501004 3.332003 4.221918 1.098199 0.000000 16 C 3.541380 1.514390 2.218029 1.558457 2.204402 17 H 4.200745 2.154655 2.508140 2.204649 2.344537 18 C 2.134744 2.402078 3.385084 2.516339 3.387967 19 H 2.458668 3.377604 4.267981 3.490050 4.289586 20 C 3.385508 1.382724 2.134009 2.919469 3.848610 21 H 4.269499 2.145043 2.456243 4.005840 4.927874 22 H 4.234861 2.129964 2.579648 2.182946 2.890330 23 H 2.592453 3.272188 4.214174 1.098763 1.746600 16 17 18 19 20 16 C 0.000000 17 H 1.098421 0.000000 18 C 2.925318 3.839615 0.000000 19 H 4.011994 4.917013 1.087103 0.000000 20 C 2.519595 3.384847 1.411963 2.167960 0.000000 21 H 3.492561 4.287382 2.167676 2.491365 1.087037 22 H 1.098643 1.746399 3.515425 4.559697 3.014188 23 H 2.182382 2.906415 2.995834 3.858240 3.485112 21 22 23 21 H 0.000000 22 H 3.874705 0.000000 23 H 4.525308 2.282447 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587771 -0.001398 0.205734 2 6 0 -0.755730 -0.688765 -0.893918 3 6 0 -0.755657 0.693687 -0.888699 4 1 0 -2.860060 -0.009874 1.264920 5 1 0 -0.456247 1.350678 -1.693914 6 1 0 -3.493005 0.004952 -0.427345 7 8 0 -1.795093 1.140033 -0.074920 8 8 0 -1.795667 -1.146749 -0.087338 9 1 0 -0.441227 -1.341988 -1.696048 10 6 0 1.098245 -1.364989 0.298198 11 1 0 0.951310 -2.443016 0.254901 12 6 0 1.105983 1.367413 0.275807 13 1 0 0.973374 2.446955 0.221525 14 6 0 2.085913 -0.788518 -0.694378 15 1 0 1.899882 -1.198452 -1.696071 16 6 0 2.078419 0.769719 -0.719436 17 1 0 1.863728 1.145576 -1.728975 18 6 0 0.808085 -0.694613 1.471333 19 1 0 0.360580 -1.225636 2.307721 20 6 0 0.818244 0.717280 1.461749 21 1 0 0.379538 1.265604 2.291525 22 1 0 3.084395 1.140819 -0.480031 23 1 0 3.089437 -1.140793 -0.418477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536680 0.9996679 0.9280598 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 649.2402423209 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011079 0.000170 0.002685 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490564580 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 0.000285370 -0.001626192 0.000198039 2 6 -0.000131267 -0.000694422 0.000647819 3 6 -0.000553583 0.000101519 0.000003062 4 1 0.000038126 0.000205458 -0.000063891 5 1 0.000020871 0.000080494 0.000113652 6 1 0.000141662 -0.000460001 -0.000111140 7 8 0.000633424 0.001412392 -0.000148867 8 8 -0.000599894 0.001013026 -0.000635215 9 1 -0.000310454 -0.000068048 -0.000068604 10 6 0.000153066 -0.000182286 -0.000135758 11 1 0.000099942 -0.000025894 0.000055503 12 6 0.000325308 0.000293297 0.000395403 13 1 -0.000054193 -0.000004012 -0.000093566 14 6 0.000119125 0.000293359 -0.000136786 15 1 -0.000025322 0.000085133 -0.000048624 16 6 -0.000077730 -0.000396684 -0.000185388 17 1 0.000063157 -0.000026048 -0.000052186 18 6 0.000104066 0.000270988 0.000226097 19 1 -0.000069367 0.000045112 -0.000027027 20 6 -0.000218290 -0.000261903 -0.000043676 21 1 -0.000004739 -0.000010114 0.000010678 22 1 0.000020277 -0.000124448 0.000075252 23 1 0.000040444 0.000079276 0.000025225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626192 RMS 0.000374954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098491 RMS 0.000180751 Search for a saddle point. Step number 17 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 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00063 0.00207 0.00467 0.00552 Eigenvalues --- 0.01343 0.01465 0.01501 0.01626 0.02311 Eigenvalues --- 0.02433 0.02546 0.02872 0.03168 0.03553 Eigenvalues --- 0.03652 0.04084 0.04361 0.04703 0.05158 Eigenvalues --- 0.05202 0.05469 0.06900 0.07234 0.07482 Eigenvalues --- 0.07513 0.07956 0.08548 0.09116 0.09625 Eigenvalues --- 0.10019 0.10367 0.10670 0.11168 0.11813 Eigenvalues --- 0.11870 0.12666 0.14571 0.18637 0.18980 Eigenvalues --- 0.23860 0.25486 0.25796 0.25892 0.28672 Eigenvalues --- 0.29387 0.29891 0.30417 0.31517 0.31914 Eigenvalues --- 0.31937 0.32775 0.33997 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37680 0.38795 0.39184 Eigenvalues --- 0.41542 0.41595 0.43867 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 -0.56660 -0.56396 -0.17424 0.16673 0.15520 D29 R5 D54 D12 D68 1 -0.14953 0.12201 0.11753 -0.11549 -0.11530 RFO step: Lambda0=6.494665726D-07 Lambda=-4.51203053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967762 RMS(Int)= 0.00005571 Iteration 2 RMS(Cart)= 0.00006839 RMS(Int)= 0.00001465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06671 -0.00008 0.00000 -0.00016 -0.00016 2.06655 R2 2.08751 -0.00005 0.00000 -0.00028 -0.00028 2.08722 R3 2.67913 0.00110 0.00000 0.00577 0.00577 2.68490 R4 2.68923 -0.00109 0.00000 -0.00529 -0.00529 2.68394 R5 2.61248 0.00050 0.00000 0.00187 0.00186 2.61434 R6 2.63330 -0.00060 0.00000 -0.00124 -0.00124 2.63205 R7 2.04320 0.00000 0.00000 0.00031 0.00031 2.04351 R8 4.35689 0.00023 0.00000 -0.00660 -0.00660 4.35029 R9 2.04375 -0.00003 0.00000 -0.00017 -0.00017 2.04357 R10 2.63336 -0.00019 0.00000 -0.00112 -0.00113 2.63224 R11 4.34048 0.00017 0.00000 0.00637 0.00637 4.34685 R12 2.05764 0.00001 0.00000 0.00012 0.00012 2.05775 R13 2.86156 0.00017 0.00000 0.00068 0.00068 2.86224 R14 2.61155 0.00025 0.00000 0.00151 0.00151 2.61305 R15 2.05793 0.00001 0.00000 -0.00015 -0.00015 2.05778 R16 2.86178 0.00023 0.00000 0.00054 0.00054 2.86232 R17 2.61297 0.00005 0.00000 0.00019 0.00018 2.61315 R18 2.07530 0.00002 0.00000 0.00021 0.00021 2.07550 R19 2.94506 -0.00037 0.00000 -0.00167 -0.00165 2.94340 R20 2.07636 0.00002 0.00000 -0.00005 -0.00005 2.07631 R21 2.07571 0.00003 0.00000 -0.00016 -0.00016 2.07555 R22 2.07614 0.00000 0.00000 0.00014 0.00014 2.07628 R23 2.05433 -0.00001 0.00000 -0.00004 -0.00004 2.05429 R24 2.66822 -0.00017 0.00000 -0.00099 -0.00100 2.66722 R25 2.05420 0.00001 0.00000 0.00007 0.00007 2.05427 A1 1.92949 0.00010 0.00000 0.00059 0.00059 1.93009 A2 1.91470 -0.00024 0.00000 -0.00265 -0.00265 1.91205 A3 1.90900 0.00014 0.00000 0.00356 0.00356 1.91256 A4 1.91782 0.00024 0.00000 0.00014 0.00015 1.91797 A5 1.92062 -0.00058 0.00000 -0.00296 -0.00296 1.91766 A6 1.87130 0.00035 0.00000 0.00134 0.00133 1.87263 A7 1.90341 0.00001 0.00000 -0.00180 -0.00181 1.90159 A8 2.22300 0.00002 0.00000 -0.00173 -0.00176 2.22124 A9 1.86639 -0.00011 0.00000 0.00169 0.00165 1.86804 A10 2.03525 -0.00011 0.00000 -0.00262 -0.00265 2.03260 A11 1.77668 0.00021 0.00000 0.00817 0.00819 1.78487 A12 1.54328 0.00007 0.00000 0.00243 0.00246 1.54574 A13 2.22016 -0.00001 0.00000 0.00053 0.00052 2.22067 A14 1.89913 0.00012 0.00000 0.00237 0.00238 1.90151 A15 1.87054 -0.00002 0.00000 -0.00179 -0.00183 1.86871 A16 2.03388 -0.00011 0.00000 -0.00145 -0.00145 2.03243 A17 1.54569 -0.00002 0.00000 0.00021 0.00023 1.54592 A18 1.78702 0.00002 0.00000 -0.00148 -0.00145 1.78557 A19 1.84915 -0.00064 0.00000 -0.00191 -0.00194 1.84721 A20 1.84427 0.00019 0.00000 0.00326 0.00325 1.84752 A21 1.73281 -0.00001 0.00000 0.00332 0.00333 1.73615 A22 1.64477 0.00009 0.00000 -0.00096 -0.00098 1.64379 A23 1.69896 -0.00005 0.00000 -0.00056 -0.00056 1.69840 A24 2.02512 0.00002 0.00000 -0.00124 -0.00122 2.02390 A25 2.07794 0.00002 0.00000 -0.00085 -0.00085 2.07709 A26 2.10448 -0.00005 0.00000 0.00140 0.00138 2.10586 A27 1.73838 -0.00005 0.00000 -0.00212 -0.00211 1.73627 A28 1.64235 0.00003 0.00000 0.00154 0.00151 1.64386 A29 1.69941 -0.00003 0.00000 -0.00064 -0.00063 1.69879 A30 2.02270 0.00001 0.00000 0.00082 0.00084 2.02354 A31 2.07545 0.00006 0.00000 0.00149 0.00149 2.07694 A32 2.10798 -0.00004 0.00000 -0.00185 -0.00186 2.10612 A33 1.92334 0.00005 0.00000 -0.00047 -0.00045 1.92290 A34 1.96930 -0.00001 0.00000 -0.00001 -0.00007 1.96923 A35 1.88500 0.00003 0.00000 0.00084 0.00086 1.88586 A36 1.93665 -0.00002 0.00000 -0.00003 -0.00002 1.93663 A37 1.83804 0.00003 0.00000 0.00031 0.00030 1.83834 A38 1.90603 -0.00008 0.00000 -0.00060 -0.00058 1.90546 A39 1.96833 0.00011 0.00000 0.00096 0.00090 1.96922 A40 1.92139 0.00003 0.00000 0.00127 0.00129 1.92268 A41 1.88751 -0.00002 0.00000 -0.00147 -0.00145 1.88606 A42 1.93676 -0.00006 0.00000 -0.00016 -0.00014 1.93662 A43 1.90691 -0.00011 0.00000 -0.00139 -0.00137 1.90555 A44 1.83761 0.00004 0.00000 0.00069 0.00069 1.83830 A45 2.09739 0.00001 0.00000 -0.00069 -0.00068 2.09670 A46 2.06893 0.00003 0.00000 0.00011 0.00009 2.06903 A47 2.09051 -0.00004 0.00000 -0.00031 -0.00030 2.09021 A48 2.06858 0.00000 0.00000 0.00033 0.00032 2.06890 A49 2.09615 0.00001 0.00000 0.00049 0.00049 2.09664 A50 2.09014 0.00000 0.00000 0.00009 0.00009 2.09023 D1 2.38163 0.00016 0.00000 -0.00605 -0.00604 2.37559 D2 -1.77681 0.00028 0.00000 -0.00693 -0.00692 -1.78373 D3 0.31024 -0.00008 0.00000 -0.00962 -0.00961 0.30063 D4 -2.38312 0.00003 0.00000 0.00802 0.00802 -2.37510 D5 1.77721 0.00019 0.00000 0.00688 0.00688 1.78409 D6 -0.30805 0.00002 0.00000 0.00758 0.00757 -0.30048 D7 -2.58649 0.00011 0.00000 -0.00460 -0.00462 -2.59110 D8 0.00248 0.00008 0.00000 -0.00215 -0.00216 0.00031 D9 1.92286 0.00015 0.00000 -0.00363 -0.00363 1.91923 D10 0.01980 -0.00010 0.00000 -0.01786 -0.01786 0.00194 D11 2.60876 -0.00012 0.00000 -0.01541 -0.01541 2.59335 D12 -1.75404 -0.00006 0.00000 -0.01689 -0.01687 -1.77092 D13 1.78824 -0.00009 0.00000 -0.01398 -0.01399 1.77425 D14 -1.90598 -0.00011 0.00000 -0.01153 -0.01154 -1.91752 D15 0.01440 -0.00005 0.00000 -0.01300 -0.01301 0.00140 D16 0.18955 -0.00003 0.00000 -0.00314 -0.00313 0.18642 D17 -2.48142 0.00011 0.00000 0.00824 0.00822 -2.47319 D18 2.15771 -0.00006 0.00000 0.00187 0.00184 2.15955 D19 3.09823 0.00002 0.00000 0.01116 0.01117 3.10940 D20 -1.13840 0.00006 0.00000 0.01022 0.01026 -1.12814 D21 0.98378 0.00002 0.00000 0.01137 0.01138 0.99516 D22 1.10249 -0.00004 0.00000 0.00903 0.00903 1.11152 D23 -3.13414 0.00000 0.00000 0.00809 0.00812 -3.12603 D24 -1.01196 -0.00004 0.00000 0.00924 0.00924 -1.00272 D25 -0.93734 0.00004 0.00000 0.01056 0.01056 -0.92679 D26 1.10921 0.00009 0.00000 0.00963 0.00964 1.11885 D27 -3.05179 0.00004 0.00000 0.01077 0.01077 -3.04102 D28 -0.19446 0.00011 0.00000 0.00765 0.00764 -0.18683 D29 2.46089 0.00012 0.00000 0.01034 0.01033 2.47121 D30 -2.17046 0.00008 0.00000 0.00944 0.00946 -2.16100 D31 -3.12228 -0.00006 0.00000 0.01036 0.01035 -3.11193 D32 1.11645 -0.00006 0.00000 0.00952 0.00949 1.12595 D33 -1.00891 -0.00002 0.00000 0.01121 0.01120 -0.99771 D34 0.91455 -0.00004 0.00000 0.01010 0.01010 0.92465 D35 -1.12991 -0.00005 0.00000 0.00927 0.00925 -1.12066 D36 3.02792 0.00000 0.00000 0.01095 0.01095 3.03887 D37 -1.12524 0.00008 0.00000 0.01167 0.01166 -1.11358 D38 3.11349 0.00007 0.00000 0.01083 0.01081 3.12429 D39 0.98812 0.00011 0.00000 0.01251 0.01251 1.00064 D40 -0.97673 0.00003 0.00000 0.01360 0.01359 -0.96314 D41 1.19875 0.00004 0.00000 0.01319 0.01318 1.21193 D42 -2.97593 -0.00005 0.00000 0.01301 0.01299 -2.96294 D43 0.81200 0.00007 0.00000 0.01661 0.01662 0.82861 D44 2.98748 0.00008 0.00000 0.01621 0.01620 3.00368 D45 -1.18721 -0.00001 0.00000 0.01602 0.01602 -1.17119 D46 -2.74139 0.00005 0.00000 0.01458 0.01459 -2.72680 D47 -0.56591 0.00005 0.00000 0.01418 0.01417 -0.55173 D48 1.54259 -0.00003 0.00000 0.01399 0.01399 1.55658 D49 1.74170 -0.00009 0.00000 -0.00166 -0.00164 1.74005 D50 -1.15480 -0.00008 0.00000 0.00243 0.00244 -1.15236 D51 -0.08970 -0.00005 0.00000 -0.00499 -0.00499 -0.09469 D52 -2.98621 -0.00004 0.00000 -0.00090 -0.00090 -2.98710 D53 -2.80727 -0.00002 0.00000 -0.00283 -0.00284 -2.81010 D54 0.57942 -0.00002 0.00000 0.00126 0.00125 0.58067 D55 -1.22824 -0.00003 0.00000 0.01322 0.01323 -1.21501 D56 0.94518 0.00000 0.00000 0.01468 0.01468 0.95986 D57 2.94424 0.00005 0.00000 0.01537 0.01538 2.95961 D58 -3.02156 0.00001 0.00000 0.01467 0.01467 -3.00688 D59 -0.84814 0.00004 0.00000 0.01613 0.01613 -0.83201 D60 1.15092 0.00009 0.00000 0.01681 0.01682 1.16774 D61 0.53612 -0.00006 0.00000 0.01307 0.01307 0.54920 D62 2.70954 -0.00003 0.00000 0.01454 0.01453 2.72407 D63 -1.57458 0.00002 0.00000 0.01522 0.01522 -1.55936 D64 1.14876 0.00012 0.00000 0.00346 0.00344 1.15219 D65 -1.73888 0.00004 0.00000 -0.00055 -0.00056 -1.73944 D66 2.98629 0.00005 0.00000 0.00100 0.00100 2.98728 D67 0.09866 -0.00002 0.00000 -0.00301 -0.00301 0.09565 D68 -0.58368 0.00012 0.00000 0.00245 0.00246 -0.58122 D69 2.81187 0.00004 0.00000 -0.00156 -0.00154 2.81033 D70 0.02149 0.00001 0.00000 -0.01960 -0.01960 0.00188 D71 -2.14349 -0.00007 0.00000 -0.02187 -0.02186 -2.16535 D72 2.12109 -0.00002 0.00000 -0.02180 -0.02180 2.09929 D73 2.18968 0.00005 0.00000 -0.02025 -0.02026 2.16942 D74 0.02471 -0.00003 0.00000 -0.02252 -0.02252 0.00219 D75 -1.99390 0.00002 0.00000 -0.02245 -0.02246 -2.01635 D76 -2.07497 0.00003 0.00000 -0.02025 -0.02025 -2.09522 D77 2.04324 -0.00005 0.00000 -0.02251 -0.02250 2.02073 D78 0.02463 0.00000 0.00000 -0.02244 -0.02244 0.00219 D79 0.01029 -0.00005 0.00000 -0.00925 -0.00925 0.00104 D80 2.89881 0.00003 0.00000 -0.00520 -0.00520 2.89361 D81 -2.88720 -0.00005 0.00000 -0.00512 -0.00512 -2.89232 D82 0.00132 0.00003 0.00000 -0.00107 -0.00107 0.00025 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.041506 0.001800 NO RMS Displacement 0.009678 0.001200 NO Predicted change in Energy=-2.252244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579015 -0.000095 0.172943 2 6 0 -0.716596 -0.690114 -0.872681 3 6 0 -0.716227 0.693332 -0.870241 4 1 0 -2.877279 -0.001799 1.225054 5 1 0 -0.388395 1.348999 -1.665276 6 1 0 -3.467876 0.001187 -0.482701 7 8 0 -1.780471 1.144548 -0.093055 8 8 0 -1.781217 -1.143584 -0.097501 9 1 0 -0.387724 -1.343614 -1.669022 10 6 0 1.107486 -1.367012 0.357800 11 1 0 0.969305 -2.445810 0.304506 12 6 0 1.108113 1.365859 0.358845 13 1 0 0.971445 2.444932 0.306959 14 6 0 2.116044 -0.779256 -0.607321 15 1 0 1.946305 -1.172551 -1.618652 16 6 0 2.115384 0.778326 -0.607826 17 1 0 1.943094 1.170816 -1.619068 18 6 0 0.784560 -0.706660 1.528996 19 1 0 0.317182 -1.246404 2.348743 20 6 0 0.785493 0.704774 1.529775 21 1 0 0.319041 1.244243 2.350219 22 1 0 3.112797 1.139806 -0.322029 23 1 0 3.113183 -1.139617 -0.319091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244562 0.000000 3 C 2.244783 1.383448 0.000000 4 H 1.093573 3.089146 3.089274 0.000000 5 H 3.161948 2.212217 1.081413 4.046382 0.000000 6 H 1.104511 2.863481 2.863708 1.806997 3.563465 7 O 1.420787 2.259564 1.392921 2.062647 2.109870 8 O 1.420277 1.392823 2.259555 2.062565 3.257429 9 H 3.162220 1.081378 2.212490 4.046483 2.692616 10 C 3.936105 2.302075 3.013143 4.300499 3.702325 11 H 4.311543 2.703794 3.751701 4.649388 4.485975 12 C 3.936408 3.012183 2.300254 4.301646 2.517318 13 H 4.312989 3.750939 2.702247 4.652103 2.634377 14 C 4.822808 2.846439 3.203030 5.375436 3.452674 15 H 5.006295 2.807180 3.336273 5.720515 3.436745 16 C 4.822128 3.201027 2.845015 5.375382 2.777189 17 H 5.003179 3.330781 2.803698 5.718396 2.338744 18 C 3.694827 2.832277 3.157321 3.741427 3.975542 19 H 3.830842 3.428663 3.897740 3.607811 4.831802 20 C 3.695639 3.158129 2.831144 3.742726 3.464303 21 H 3.832445 3.898893 3.427339 3.610413 4.078681 22 H 5.825898 4.279729 3.893752 6.291084 3.755852 23 H 5.825952 3.895603 4.281104 6.290044 4.501830 6 7 8 9 10 6 H 0.000000 7 O 2.075195 0.000000 8 O 2.074536 2.288136 0.000000 9 H 3.564153 3.257969 2.109861 0.000000 10 C 4.848953 3.853764 2.932886 2.518771 0.000000 11 H 5.127969 4.539823 3.069654 2.636508 1.088917 12 C 4.848733 2.932083 3.854061 3.700138 2.732872 13 H 5.128647 3.069861 4.540725 4.483851 3.814710 14 C 5.639573 4.375879 3.947315 2.777510 1.514630 15 H 5.655210 4.645993 4.026060 2.340831 2.155874 16 C 5.638475 3.946745 4.374662 3.448814 2.559446 17 H 5.651367 4.024219 4.641347 3.428931 3.323675 18 C 4.757224 3.554912 3.069137 3.465152 1.382768 19 H 4.888786 4.009885 3.224587 4.080291 2.145456 20 C 4.757756 3.067759 3.557029 3.975504 2.401979 21 H 4.889925 3.222961 4.012996 4.832269 3.377874 22 H 6.680384 4.898624 5.405151 4.498379 3.281398 23 H 6.681208 5.405215 4.899415 3.757695 2.129016 11 12 13 14 15 11 H 0.000000 12 C 3.814584 0.000000 13 H 4.890744 1.088930 0.000000 14 C 2.218973 2.559477 3.541385 0.000000 15 H 2.504846 3.325145 4.212424 1.098309 0.000000 16 C 3.541313 1.514676 2.218785 1.557582 2.203696 17 H 4.210509 2.155777 2.505405 2.203707 2.343369 18 C 2.134983 2.401932 3.385385 2.518327 3.387387 19 H 2.458200 3.377749 4.268830 3.491769 4.289489 20 C 3.385447 1.382822 2.134949 2.922309 3.845052 21 H 4.268991 2.145459 2.458088 4.008841 4.923496 22 H 4.224186 2.129189 2.585415 2.181217 2.896365 23 H 2.586740 3.279834 4.222319 1.098737 1.746867 16 17 18 19 20 16 C 0.000000 17 H 1.098336 0.000000 18 C 2.922719 3.844141 0.000000 19 H 4.009285 4.922405 1.087084 0.000000 20 C 2.518603 3.387100 1.411434 2.167284 0.000000 21 H 3.491985 4.289309 2.167288 2.490649 1.087075 22 H 1.098718 1.746848 3.500917 4.543400 3.005790 23 H 2.181163 2.897783 3.004224 3.866053 3.498317 21 22 23 21 H 0.000000 22 H 3.867414 0.000000 23 H 4.540400 2.279425 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587624 -0.000697 0.207877 2 6 0 -0.755894 -0.691409 -0.890186 3 6 0 -0.755887 0.692039 -0.889350 4 1 0 -2.855446 -0.001264 1.268148 5 1 0 -0.451305 1.346875 -1.694256 6 1 0 -3.495009 -0.000423 -0.421881 7 8 0 -1.797433 1.143859 -0.082338 8 8 0 -1.797594 -1.144276 -0.084128 9 1 0 -0.449903 -1.345740 -1.694921 10 6 0 1.103099 -1.366372 0.287997 11 1 0 0.963776 -2.445270 0.239949 12 6 0 1.102904 1.366499 0.285879 13 1 0 0.964460 2.445473 0.236712 14 6 0 2.083244 -0.779454 -0.706462 15 1 0 1.884555 -1.173969 -1.712028 16 6 0 2.082084 0.778125 -0.708740 17 1 0 1.880602 1.169395 -1.715048 18 6 0 0.813851 -0.704753 1.467252 19 1 0 0.370458 -1.243677 2.300748 20 6 0 0.814366 0.706681 1.466380 21 1 0 0.371582 1.246971 2.299304 22 1 0 3.087206 1.140214 -0.452220 23 1 0 3.088386 -1.139203 -0.446671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533165 0.9989005 0.9273116 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 649.1220970953 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002496 -0.000123 -0.000305 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586329 A.U. after 11 cycles NFock= 11 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 0.000014316 0.000177018 -0.000057323 2 6 -0.000011440 0.000069586 0.000028928 3 6 -0.000045687 -0.000029828 -0.000020960 4 1 0.000007725 -0.000014068 0.000003744 5 1 0.000016137 -0.000002309 0.000000680 6 1 -0.000018978 0.000037380 0.000013879 7 8 -0.000032166 -0.000119554 0.000009376 8 8 0.000104531 -0.000131727 0.000035380 9 1 -0.000013968 0.000006075 -0.000009778 10 6 -0.000025773 0.000038035 0.000003715 11 1 0.000009583 -0.000000844 0.000004213 12 6 0.000018962 -0.000018125 0.000013750 13 1 -0.000005254 -0.000000471 0.000002184 14 6 0.000002399 -0.000034859 0.000013302 15 1 -0.000003427 -0.000006638 0.000002874 16 6 -0.000008391 0.000036112 0.000002828 17 1 0.000006010 0.000010712 0.000004995 18 6 0.000003688 -0.000022870 -0.000019537 19 1 0.000001449 -0.000000390 0.000000193 20 6 -0.000009617 0.000011511 -0.000016284 21 1 0.000002446 0.000000176 0.000000402 22 1 -0.000005755 0.000011108 -0.000005722 23 1 -0.000006789 -0.000016030 -0.000010840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177018 RMS 0.000038070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123619 RMS 0.000017710 Search for a saddle point. Step number 18 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 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 0.00044 0.00250 0.00433 0.00562 Eigenvalues --- 0.01343 0.01465 0.01500 0.01626 0.02314 Eigenvalues --- 0.02430 0.02545 0.02856 0.03165 0.03550 Eigenvalues --- 0.03649 0.04084 0.04360 0.04702 0.05149 Eigenvalues --- 0.05203 0.05468 0.06800 0.07233 0.07472 Eigenvalues --- 0.07513 0.07958 0.08547 0.09101 0.09619 Eigenvalues --- 0.10105 0.10391 0.10672 0.11196 0.11814 Eigenvalues --- 0.11870 0.12672 0.14571 0.18643 0.18970 Eigenvalues --- 0.23951 0.25492 0.25834 0.25893 0.28667 Eigenvalues --- 0.29425 0.29892 0.30417 0.31517 0.31913 Eigenvalues --- 0.31942 0.32784 0.34004 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37736 0.38795 0.39201 Eigenvalues --- 0.41544 0.41593 0.43861 Eigenvectors required to have negative eigenvalues: R8 R11 D11 D7 D17 1 -0.56903 -0.56142 -0.17429 0.16664 0.15466 D29 R5 D54 D12 D68 1 -0.14829 0.12190 0.11822 -0.11628 -0.11438 RFO step: Lambda0=5.482488873D-10 Lambda=-6.44746572D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217154 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08722 0.00001 0.00000 0.00004 0.00004 2.08726 R3 2.68490 -0.00012 0.00000 -0.00082 -0.00082 2.68408 R4 2.68394 0.00011 0.00000 0.00076 0.00076 2.68470 R5 2.61434 -0.00004 0.00000 -0.00016 -0.00016 2.61418 R6 2.63205 -0.00001 0.00000 0.00011 0.00011 2.63216 R7 2.04351 0.00000 0.00000 0.00004 0.00004 2.04354 R8 4.35029 -0.00002 0.00000 -0.00097 -0.00097 4.34932 R9 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04356 R10 2.63224 -0.00004 0.00000 -0.00010 -0.00010 2.63214 R11 4.34685 0.00000 0.00000 0.00061 0.00061 4.34746 R12 2.05775 0.00000 0.00000 0.00002 0.00002 2.05778 R13 2.86224 -0.00001 0.00000 0.00001 0.00001 2.86224 R14 2.61305 -0.00003 0.00000 -0.00004 -0.00004 2.61301 R15 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R16 2.86232 -0.00002 0.00000 -0.00008 -0.00008 2.86224 R17 2.61315 -0.00001 0.00000 -0.00010 -0.00010 2.61305 R18 2.07550 0.00000 0.00000 0.00005 0.00005 2.07556 R19 2.94340 0.00004 0.00000 0.00013 0.00013 2.94353 R20 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07628 R21 2.07555 0.00000 0.00000 -0.00006 -0.00006 2.07550 R22 2.07628 0.00000 0.00000 0.00002 0.00002 2.07629 R23 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R24 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R25 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.93009 -0.00001 0.00000 -0.00010 -0.00010 1.92999 A2 1.91205 0.00000 0.00000 0.00029 0.00029 1.91234 A3 1.91256 -0.00002 0.00000 -0.00054 -0.00054 1.91201 A4 1.91797 -0.00002 0.00000 -0.00005 -0.00005 1.91791 A5 1.91766 0.00005 0.00000 0.00044 0.00044 1.91810 A6 1.87263 0.00000 0.00000 -0.00003 -0.00003 1.87260 A7 1.90159 0.00002 0.00000 0.00000 0.00000 1.90159 A8 2.22124 -0.00001 0.00000 -0.00023 -0.00023 2.22101 A9 1.86804 0.00001 0.00000 0.00013 0.00012 1.86816 A10 2.03260 0.00000 0.00000 0.00004 0.00004 2.03263 A11 1.78487 -0.00003 0.00000 0.00045 0.00045 1.78532 A12 1.54574 0.00001 0.00000 -0.00016 -0.00016 1.54558 A13 2.22067 0.00000 0.00000 0.00018 0.00018 2.22085 A14 1.90151 0.00000 0.00000 0.00003 0.00003 1.90154 A15 1.86871 0.00000 0.00000 -0.00010 -0.00010 1.86861 A16 2.03243 0.00000 0.00000 0.00018 0.00018 2.03261 A17 1.54592 0.00000 0.00000 0.00034 0.00034 1.54627 A18 1.78557 -0.00002 0.00000 -0.00106 -0.00106 1.78450 A19 1.84721 0.00003 0.00000 0.00013 0.00013 1.84734 A20 1.84752 -0.00006 0.00000 -0.00045 -0.00045 1.84707 A21 1.73615 0.00000 0.00000 0.00049 0.00049 1.73664 A22 1.64379 0.00001 0.00000 -0.00039 -0.00039 1.64340 A23 1.69840 -0.00001 0.00000 -0.00018 -0.00018 1.69822 A24 2.02390 -0.00001 0.00000 -0.00031 -0.00031 2.02359 A25 2.07709 0.00000 0.00000 -0.00016 -0.00016 2.07693 A26 2.10586 0.00001 0.00000 0.00051 0.00051 2.10637 A27 1.73627 0.00000 0.00000 -0.00043 -0.00043 1.73585 A28 1.64386 0.00001 0.00000 0.00064 0.00064 1.64451 A29 1.69879 -0.00001 0.00000 0.00001 0.00001 1.69879 A30 2.02354 -0.00001 0.00000 0.00028 0.00029 2.02383 A31 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A32 2.10612 0.00001 0.00000 -0.00040 -0.00040 2.10572 A33 1.92290 0.00000 0.00000 -0.00029 -0.00029 1.92261 A34 1.96923 -0.00001 0.00000 -0.00006 -0.00007 1.96916 A35 1.88586 0.00000 0.00000 0.00029 0.00029 1.88615 A36 1.93663 0.00001 0.00000 0.00006 0.00006 1.93669 A37 1.83834 -0.00001 0.00000 -0.00017 -0.00017 1.83817 A38 1.90546 0.00001 0.00000 0.00018 0.00019 1.90564 A39 1.96922 -0.00001 0.00000 -0.00003 -0.00004 1.96918 A40 1.92268 0.00000 0.00000 0.00022 0.00022 1.92290 A41 1.88606 0.00000 0.00000 -0.00028 -0.00028 1.88578 A42 1.93662 0.00001 0.00000 0.00004 0.00004 1.93666 A43 1.90555 0.00001 0.00000 0.00002 0.00002 1.90557 A44 1.83830 -0.00001 0.00000 0.00003 0.00003 1.83833 A45 2.09670 0.00000 0.00000 -0.00009 -0.00009 2.09662 A46 2.06903 0.00000 0.00000 -0.00002 -0.00002 2.06900 A47 2.09021 0.00000 0.00000 0.00004 0.00004 2.09025 A48 2.06890 0.00000 0.00000 -0.00003 -0.00003 2.06887 A49 2.09664 0.00000 0.00000 0.00014 0.00014 2.09677 A50 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 D1 2.37559 -0.00001 0.00000 0.00016 0.00016 2.37574 D2 -1.78373 -0.00003 0.00000 0.00019 0.00019 -1.78355 D3 0.30063 0.00002 0.00000 0.00067 0.00067 0.30130 D4 -2.37510 0.00000 0.00000 -0.00115 -0.00115 -2.37625 D5 1.78409 -0.00001 0.00000 -0.00096 -0.00096 1.78313 D6 -0.30048 -0.00001 0.00000 -0.00113 -0.00113 -0.30160 D7 -2.59110 -0.00002 0.00000 -0.00167 -0.00167 -2.59277 D8 0.00031 0.00000 0.00000 -0.00087 -0.00087 -0.00056 D9 1.91923 -0.00003 0.00000 -0.00213 -0.00213 1.91710 D10 0.00194 -0.00001 0.00000 -0.00203 -0.00203 -0.00009 D11 2.59335 0.00000 0.00000 -0.00123 -0.00123 2.59213 D12 -1.77092 -0.00002 0.00000 -0.00248 -0.00248 -1.77340 D13 1.77425 0.00000 0.00000 -0.00225 -0.00225 1.77200 D14 -1.91752 0.00002 0.00000 -0.00145 -0.00145 -1.91897 D15 0.00140 0.00000 0.00000 -0.00271 -0.00271 -0.00131 D16 0.18642 0.00000 0.00000 0.00117 0.00117 0.18759 D17 -2.47319 0.00000 0.00000 0.00157 0.00157 -2.47162 D18 2.15955 0.00000 0.00000 0.00152 0.00152 2.16106 D19 3.10940 0.00001 0.00000 0.00236 0.00236 3.11176 D20 -1.12814 0.00000 0.00000 0.00203 0.00203 -1.12611 D21 0.99516 0.00001 0.00000 0.00245 0.00245 0.99762 D22 1.11152 -0.00001 0.00000 0.00212 0.00212 1.11364 D23 -3.12603 -0.00001 0.00000 0.00179 0.00179 -3.12423 D24 -1.00272 0.00000 0.00000 0.00221 0.00221 -1.00051 D25 -0.92679 0.00000 0.00000 0.00208 0.00208 -0.92471 D26 1.11885 -0.00001 0.00000 0.00176 0.00176 1.12061 D27 -3.04102 0.00000 0.00000 0.00217 0.00217 -3.03885 D28 -0.18683 -0.00001 0.00000 0.00006 0.00006 -0.18676 D29 2.47121 0.00000 0.00000 0.00077 0.00077 2.47199 D30 -2.16100 -0.00001 0.00000 0.00066 0.00066 -2.16034 D31 -3.11193 0.00001 0.00000 0.00241 0.00241 -3.10952 D32 1.12595 0.00001 0.00000 0.00205 0.00205 1.12799 D33 -0.99771 0.00000 0.00000 0.00233 0.00233 -0.99538 D34 0.92465 0.00000 0.00000 0.00212 0.00212 0.92677 D35 -1.12066 0.00001 0.00000 0.00175 0.00175 -1.11891 D36 3.03887 0.00000 0.00000 0.00203 0.00203 3.04090 D37 -1.11358 0.00000 0.00000 0.00194 0.00194 -1.11164 D38 3.12429 0.00001 0.00000 0.00158 0.00158 3.12587 D39 1.00064 0.00000 0.00000 0.00186 0.00186 1.00249 D40 -0.96314 0.00000 0.00000 0.00335 0.00335 -0.95978 D41 1.21193 0.00000 0.00000 0.00316 0.00316 1.21509 D42 -2.96294 0.00001 0.00000 0.00355 0.00355 -2.95939 D43 0.82861 0.00000 0.00000 0.00365 0.00365 0.83226 D44 3.00368 0.00000 0.00000 0.00346 0.00346 3.00713 D45 -1.17119 0.00001 0.00000 0.00384 0.00384 -1.16735 D46 -2.72680 0.00000 0.00000 0.00371 0.00371 -2.72309 D47 -0.55173 0.00000 0.00000 0.00352 0.00352 -0.54822 D48 1.55658 0.00001 0.00000 0.00390 0.00390 1.56049 D49 1.74005 0.00000 0.00000 0.00012 0.00013 1.74018 D50 -1.15236 0.00000 0.00000 0.00042 0.00042 -1.15194 D51 -0.09469 0.00000 0.00000 -0.00030 -0.00030 -0.09499 D52 -2.98710 0.00000 0.00000 0.00000 0.00000 -2.98710 D53 -2.81010 0.00000 0.00000 -0.00033 -0.00033 -2.81044 D54 0.58067 0.00000 0.00000 -0.00004 -0.00004 0.58063 D55 -1.21501 0.00001 0.00000 0.00328 0.00328 -1.21173 D56 0.95986 0.00001 0.00000 0.00347 0.00347 0.96333 D57 2.95961 0.00000 0.00000 0.00347 0.00347 2.96308 D58 -3.00688 0.00000 0.00000 0.00338 0.00338 -3.00351 D59 -0.83201 0.00000 0.00000 0.00357 0.00357 -0.82844 D60 1.16774 0.00000 0.00000 0.00357 0.00357 1.17131 D61 0.54920 0.00000 0.00000 0.00361 0.00361 0.55281 D62 2.72407 0.00000 0.00000 0.00380 0.00380 2.72788 D63 -1.55936 -0.00001 0.00000 0.00380 0.00380 -1.55556 D64 1.15219 0.00000 0.00000 0.00053 0.00053 1.15272 D65 -1.73944 0.00000 0.00000 -0.00003 -0.00003 -1.73947 D66 2.98728 0.00000 0.00000 0.00004 0.00004 2.98732 D67 0.09565 0.00000 0.00000 -0.00052 -0.00052 0.09513 D68 -0.58122 0.00000 0.00000 -0.00015 -0.00015 -0.58137 D69 2.81033 0.00000 0.00000 -0.00070 -0.00070 2.80963 D70 0.00188 0.00000 0.00000 -0.00490 -0.00490 -0.00302 D71 -2.16535 0.00000 0.00000 -0.00519 -0.00519 -2.17055 D72 2.09929 0.00000 0.00000 -0.00527 -0.00527 2.09402 D73 2.16942 0.00000 0.00000 -0.00528 -0.00529 2.16414 D74 0.00219 0.00000 0.00000 -0.00558 -0.00558 -0.00339 D75 -2.01635 -0.00001 0.00000 -0.00565 -0.00565 -2.02200 D76 -2.09522 0.00000 0.00000 -0.00535 -0.00535 -2.10056 D77 2.02073 0.00000 0.00000 -0.00564 -0.00564 2.01509 D78 0.00219 0.00000 0.00000 -0.00571 -0.00571 -0.00352 D79 0.00104 0.00000 0.00000 -0.00161 -0.00161 -0.00057 D80 2.89361 0.00000 0.00000 -0.00104 -0.00104 2.89257 D81 -2.89232 0.00000 0.00000 -0.00129 -0.00129 -2.89362 D82 0.00025 0.00000 0.00000 -0.00072 -0.00072 -0.00048 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009606 0.001800 NO RMS Displacement 0.002172 0.001200 NO Predicted change in Energy=-3.221171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578895 0.001326 0.172948 2 6 0 -0.716831 -0.691657 -0.871323 3 6 0 -0.716033 0.691706 -0.871519 4 1 0 -2.877464 0.001703 1.224974 5 1 0 -0.387362 1.345902 -1.667405 6 1 0 -3.467648 0.001582 -0.482878 7 8 0 -1.780130 1.144754 -0.095289 8 8 0 -1.781007 -1.143332 -0.094382 9 1 0 -0.389032 -1.346590 -1.666954 10 6 0 1.108277 -1.366901 0.357583 11 1 0 0.971412 -2.445897 0.304641 12 6 0 1.107217 1.365877 0.358890 13 1 0 0.969235 2.444762 0.306736 14 6 0 2.115232 -0.778488 -0.608818 15 1 0 1.942286 -1.169728 -1.620434 16 6 0 2.116282 0.779158 -0.606334 17 1 0 1.947297 1.173806 -1.617261 18 6 0 0.785346 -0.706887 1.528942 19 1 0 0.319027 -1.247191 2.348917 20 6 0 0.784438 0.704551 1.529577 21 1 0 0.317035 1.243511 2.349816 22 1 0 3.113257 1.139016 -0.316945 23 1 0 3.112697 -1.140679 -0.324104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244551 0.000000 3 C 2.244502 1.383362 0.000000 4 H 1.093573 3.089263 3.089202 0.000000 5 H 3.161898 2.212225 1.081403 4.046397 0.000000 6 H 1.104531 2.863295 2.863337 1.806952 3.563490 7 O 1.420354 2.259477 1.392870 2.062475 2.109931 8 O 1.420681 1.392881 2.259530 2.062529 3.257749 9 H 3.161901 1.081396 2.212305 4.046410 2.692492 10 C 3.937179 2.301562 3.012749 4.302508 3.700921 11 H 4.314038 2.703778 3.751716 4.653128 4.484749 12 C 3.934970 3.012311 2.300576 4.299854 2.517943 13 H 4.310163 3.750702 2.702150 4.648525 2.635353 14 C 4.822250 2.845528 3.201022 5.375732 3.449147 15 H 5.002865 2.803680 3.330535 5.718267 3.428974 16 C 4.822550 3.203131 2.846046 5.375465 2.777644 17 H 5.006593 3.336758 2.807468 5.721052 2.341530 18 C 3.695728 2.831615 3.157912 3.743083 3.975654 19 H 3.832961 3.428056 3.898958 3.611169 4.832594 20 C 3.694182 3.157139 2.831402 3.741163 3.464844 21 H 3.829907 3.897370 3.427640 3.607239 4.079795 22 H 5.825369 4.281153 3.895009 6.289652 3.757776 23 H 5.826273 3.894401 4.279774 6.291797 4.498662 6 7 8 9 10 6 H 0.000000 7 O 2.074798 0.000000 8 O 2.075215 2.288087 0.000000 9 H 3.563352 3.257618 2.109950 0.000000 10 C 4.849558 3.854400 2.932953 2.518153 0.000000 11 H 5.129872 4.541332 3.071107 2.635615 1.088930 12 C 4.847603 2.931201 3.852716 3.701389 2.732778 13 H 5.126260 3.067678 4.538628 4.484940 3.814537 14 C 5.638520 4.374518 3.946952 2.777360 1.514634 15 H 5.650963 4.641042 4.023982 2.338479 2.155689 16 C 5.639161 3.946752 4.375720 3.452581 2.559449 17 H 5.655312 4.026282 4.646346 3.437048 3.325530 18 C 4.757868 3.556454 3.067871 3.464410 1.382746 19 H 4.890542 4.012730 3.223451 4.079025 2.145381 20 C 4.756509 3.067731 3.554352 3.975175 2.401948 21 H 4.887777 3.222793 4.009102 4.831314 3.377767 22 H 6.680538 4.898407 5.404855 4.501865 3.279413 23 H 6.680637 5.405119 4.899093 3.756029 2.129218 11 12 13 14 15 11 H 0.000000 12 C 3.814578 0.000000 13 H 4.890660 1.088923 0.000000 14 C 2.218780 2.559464 3.541312 0.000000 15 H 2.505417 3.323305 4.210149 1.098338 0.000000 16 C 3.541410 1.514631 2.218930 1.557649 2.203822 17 H 4.212874 2.155875 2.504735 2.203773 2.343542 18 C 2.134875 2.401868 3.385335 2.518678 3.386930 19 H 2.457960 3.377806 4.268933 3.492023 4.289139 20 C 3.385373 1.382767 2.134906 2.922867 3.843969 21 H 4.268803 2.145495 2.458159 4.009427 4.922199 22 H 4.222022 2.128947 2.586654 2.181299 2.898371 23 H 2.585347 3.281958 4.224662 1.098718 1.746762 16 17 18 19 20 16 C 0.000000 17 H 1.098306 0.000000 18 C 2.922178 3.845222 0.000000 19 H 4.008706 4.923724 1.087079 0.000000 20 C 2.518231 3.387481 1.411438 2.167307 0.000000 21 H 3.491667 4.289559 2.167303 2.490703 1.087077 22 H 1.098727 1.746853 3.497689 4.539661 3.003631 23 H 2.181346 2.896075 3.006412 3.867942 3.501684 21 22 23 21 H 0.000000 22 H 3.865410 0.000000 23 H 4.544220 2.279706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587564 0.000186 0.207526 2 6 0 -0.755957 -0.691835 -0.889894 3 6 0 -0.755728 0.691527 -0.889841 4 1 0 -2.855816 0.000245 1.267688 5 1 0 -0.450303 1.346006 -1.694704 6 1 0 -3.494774 0.000195 -0.422521 7 8 0 -1.797293 1.143993 -0.083301 8 8 0 -1.797210 -1.144094 -0.082819 9 1 0 -0.450861 -1.346486 -1.694734 10 6 0 1.103946 -1.366552 0.285990 11 1 0 0.966057 -2.445595 0.236786 12 6 0 1.101809 1.366225 0.287865 13 1 0 0.961947 2.445062 0.239905 14 6 0 2.082509 -0.777545 -0.708797 15 1 0 1.880759 -1.168670 -1.715109 16 6 0 2.082995 0.780102 -0.706038 17 1 0 1.884904 1.174866 -1.711621 18 6 0 0.814498 -0.706888 1.466265 19 1 0 0.372126 -1.247536 2.299180 20 6 0 0.813033 0.704549 1.467203 21 1 0 0.369144 1.243165 2.300625 22 1 0 3.087718 1.140318 -0.445312 23 1 0 3.087882 -1.139376 -0.452900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534499 0.9990161 0.9273966 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 649.1423065905 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000526 0.000039 -0.000070 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586437 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000000852 -0.000094344 0.000023454 2 6 -0.000032161 -0.000050969 0.000001455 3 6 0.000012927 0.000000325 -0.000003730 4 1 0.000000435 0.000006551 0.000001670 5 1 -0.000008338 -0.000001245 -0.000005311 6 1 0.000007519 -0.000026990 -0.000005203 7 8 0.000024935 0.000080300 0.000010000 8 8 -0.000008995 0.000082040 -0.000025016 9 1 0.000004909 0.000001004 0.000000926 10 6 0.000012813 -0.000005612 -0.000002208 11 1 -0.000005987 0.000000361 -0.000003783 12 6 -0.000002354 0.000006658 0.000002569 13 1 0.000011166 0.000001828 0.000000660 14 6 -0.000012116 -0.000007321 -0.000008811 15 1 0.000004956 -0.000001526 -0.000000493 16 6 0.000002682 0.000003499 0.000001525 17 1 -0.000008079 -0.000001829 -0.000001004 18 6 0.000004618 0.000003047 0.000008750 19 1 -0.000005102 0.000001506 -0.000002867 20 6 0.000000250 -0.000002139 0.000012893 21 1 -0.000001805 -0.000000204 -0.000001609 22 1 -0.000001398 0.000004893 -0.000007246 23 1 -0.000000024 0.000000167 0.000003380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094344 RMS 0.000020886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067966 RMS 0.000010174 Search for a saddle point. Step number 19 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 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00057 0.00176 0.00406 0.00561 Eigenvalues --- 0.01343 0.01473 0.01499 0.01627 0.02329 Eigenvalues --- 0.02423 0.02545 0.02830 0.03161 0.03545 Eigenvalues --- 0.03645 0.04084 0.04359 0.04701 0.05121 Eigenvalues --- 0.05204 0.05467 0.06506 0.07232 0.07461 Eigenvalues --- 0.07513 0.07962 0.08547 0.09071 0.09611 Eigenvalues --- 0.10218 0.10422 0.10672 0.11251 0.11814 Eigenvalues --- 0.11870 0.12675 0.14571 0.18650 0.18949 Eigenvalues --- 0.24104 0.25478 0.25818 0.25894 0.28665 Eigenvalues --- 0.29449 0.29893 0.30417 0.31517 0.31902 Eigenvalues --- 0.31927 0.32786 0.34005 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37780 0.38795 0.39219 Eigenvalues --- 0.41545 0.41580 0.43859 Eigenvectors required to have negative eigenvalues: R11 R8 D7 D11 D29 1 -0.56858 -0.55932 0.17494 -0.17267 -0.14934 D17 R5 D13 D68 D54 1 0.14625 0.12158 0.11703 -0.11619 0.11454 RFO step: Lambda0=2.295688119D-10 Lambda=-2.01874744D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111423 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R3 2.68408 0.00007 0.00000 0.00032 0.00032 2.68440 R4 2.68470 -0.00006 0.00000 -0.00031 -0.00031 2.68439 R5 2.61418 0.00002 0.00000 0.00007 0.00007 2.61425 R6 2.63216 -0.00004 0.00000 -0.00005 -0.00005 2.63212 R7 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R8 4.34932 0.00000 0.00000 -0.00063 -0.00063 4.34869 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63214 0.00002 0.00000 0.00002 0.00002 2.63216 R11 4.34746 0.00001 0.00000 0.00048 0.00048 4.34794 R12 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R13 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R14 2.61301 0.00001 0.00000 0.00004 0.00004 2.61305 R15 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R16 2.86224 0.00000 0.00000 0.00001 0.00001 2.86225 R17 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R18 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07553 R19 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R20 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R21 2.07550 0.00000 0.00000 0.00003 0.00003 2.07552 R22 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R23 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R24 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.92999 0.00001 0.00000 0.00007 0.00007 1.93006 A2 1.91234 -0.00001 0.00000 -0.00014 -0.00014 1.91219 A3 1.91201 0.00001 0.00000 0.00019 0.00019 1.91220 A4 1.91791 0.00002 0.00000 0.00005 0.00005 1.91797 A5 1.91810 -0.00003 0.00000 -0.00016 -0.00016 1.91794 A6 1.87260 0.00000 0.00000 -0.00002 -0.00002 1.87258 A7 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90155 A8 2.22101 0.00000 0.00000 -0.00009 -0.00009 2.22092 A9 1.86816 0.00000 0.00000 0.00014 0.00014 1.86831 A10 2.03263 0.00000 0.00000 0.00003 0.00003 2.03266 A11 1.78532 0.00000 0.00000 -0.00045 -0.00045 1.78487 A12 1.54558 0.00000 0.00000 0.00042 0.00042 1.54600 A13 2.22085 0.00000 0.00000 0.00002 0.00002 2.22087 A14 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A15 1.86861 0.00000 0.00000 -0.00015 -0.00015 1.86846 A16 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A17 1.54627 0.00001 0.00000 -0.00023 -0.00023 1.54603 A18 1.78450 -0.00001 0.00000 0.00032 0.00032 1.78482 A19 1.84734 -0.00003 0.00000 -0.00015 -0.00015 1.84718 A20 1.84707 0.00003 0.00000 0.00011 0.00011 1.84719 A21 1.73664 0.00000 0.00000 -0.00029 -0.00029 1.73634 A22 1.64340 0.00000 0.00000 0.00047 0.00047 1.64386 A23 1.69822 0.00000 0.00000 0.00019 0.00019 1.69842 A24 2.02359 0.00000 0.00000 0.00010 0.00010 2.02369 A25 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A26 2.10637 0.00000 0.00000 -0.00027 -0.00027 2.10610 A27 1.73585 0.00000 0.00000 0.00032 0.00032 1.73617 A28 1.64451 0.00000 0.00000 -0.00048 -0.00048 1.64403 A29 1.69879 0.00000 0.00000 -0.00024 -0.00024 1.69856 A30 2.02383 0.00000 0.00000 -0.00014 -0.00014 2.02368 A31 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A32 2.10572 0.00000 0.00000 0.00031 0.00031 2.10603 A33 1.92261 0.00000 0.00000 0.00013 0.00013 1.92274 A34 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A35 1.88615 0.00000 0.00000 -0.00017 -0.00017 1.88598 A36 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A37 1.83817 0.00000 0.00000 0.00007 0.00007 1.83824 A38 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.92290 0.00000 0.00000 -0.00016 -0.00016 1.92274 A41 1.88578 0.00000 0.00000 0.00018 0.00018 1.88596 A42 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A43 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A44 1.83833 0.00000 0.00000 -0.00008 -0.00008 1.83825 A45 2.09662 0.00000 0.00000 0.00006 0.00006 2.09667 A46 2.06900 0.00000 0.00000 -0.00005 -0.00005 2.06895 A47 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A48 2.06887 0.00000 0.00000 0.00005 0.00005 2.06892 A49 2.09677 0.00000 0.00000 -0.00008 -0.00008 2.09669 A50 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 D1 2.37574 0.00000 0.00000 0.00052 0.00052 2.37626 D2 -1.78355 0.00002 0.00000 0.00055 0.00055 -1.78300 D3 0.30130 -0.00001 0.00000 0.00038 0.00038 0.30168 D4 -2.37625 0.00000 0.00000 -0.00005 -0.00005 -2.37630 D5 1.78313 0.00001 0.00000 -0.00016 -0.00016 1.78297 D6 -0.30160 0.00000 0.00000 -0.00013 -0.00013 -0.30173 D7 -2.59277 0.00000 0.00000 0.00036 0.00036 -2.59242 D8 -0.00056 0.00000 0.00000 0.00048 0.00048 -0.00008 D9 1.91710 0.00000 0.00000 0.00078 0.00078 1.91788 D10 -0.00009 0.00001 0.00000 0.00018 0.00018 0.00009 D11 2.59213 0.00000 0.00000 0.00030 0.00030 2.59242 D12 -1.77340 0.00000 0.00000 0.00060 0.00060 -1.77280 D13 1.77200 0.00001 0.00000 0.00082 0.00082 1.77282 D14 -1.91897 0.00000 0.00000 0.00094 0.00094 -1.91803 D15 -0.00131 0.00000 0.00000 0.00124 0.00124 -0.00007 D16 0.18759 0.00000 0.00000 -0.00019 -0.00019 0.18739 D17 -2.47162 0.00000 0.00000 0.00001 0.00001 -2.47161 D18 2.16106 0.00000 0.00000 -0.00025 -0.00025 2.16081 D19 3.11176 0.00000 0.00000 -0.00106 -0.00106 3.11070 D20 -1.12611 0.00000 0.00000 -0.00090 -0.00090 -1.12701 D21 0.99762 0.00000 0.00000 -0.00106 -0.00106 0.99656 D22 1.11364 0.00000 0.00000 -0.00088 -0.00088 1.11276 D23 -3.12423 0.00000 0.00000 -0.00072 -0.00072 -3.12495 D24 -1.00051 0.00000 0.00000 -0.00087 -0.00087 -1.00138 D25 -0.92471 0.00000 0.00000 -0.00097 -0.00097 -0.92567 D26 1.12061 0.00000 0.00000 -0.00081 -0.00081 1.11980 D27 -3.03885 0.00000 0.00000 -0.00097 -0.00097 -3.03982 D28 -0.18676 0.00001 0.00000 -0.00050 -0.00050 -0.18727 D29 2.47199 0.00001 0.00000 -0.00040 -0.00040 2.47159 D30 -2.16034 0.00001 0.00000 -0.00049 -0.00049 -2.16083 D31 -3.10952 0.00000 0.00000 -0.00109 -0.00109 -3.11061 D32 1.12799 0.00000 0.00000 -0.00089 -0.00089 1.12710 D33 -0.99538 0.00000 0.00000 -0.00108 -0.00108 -0.99646 D34 0.92677 0.00000 0.00000 -0.00100 -0.00100 0.92577 D35 -1.11891 0.00000 0.00000 -0.00080 -0.00080 -1.11971 D36 3.04090 0.00000 0.00000 -0.00099 -0.00099 3.03992 D37 -1.11164 0.00000 0.00000 -0.00101 -0.00101 -1.11265 D38 3.12587 0.00000 0.00000 -0.00080 -0.00080 3.12506 D39 1.00249 0.00000 0.00000 -0.00099 -0.00099 1.00150 D40 -0.95978 0.00000 0.00000 -0.00170 -0.00170 -0.96149 D41 1.21509 0.00000 0.00000 -0.00161 -0.00162 1.21348 D42 -2.95939 0.00000 0.00000 -0.00176 -0.00176 -2.96115 D43 0.83226 0.00000 0.00000 -0.00177 -0.00177 0.83049 D44 3.00713 0.00000 0.00000 -0.00169 -0.00169 3.00545 D45 -1.16735 0.00000 0.00000 -0.00183 -0.00183 -1.16918 D46 -2.72309 0.00000 0.00000 -0.00217 -0.00217 -2.72526 D47 -0.54822 0.00000 0.00000 -0.00208 -0.00208 -0.55030 D48 1.56049 0.00000 0.00000 -0.00223 -0.00223 1.55826 D49 1.74018 0.00000 0.00000 -0.00038 -0.00038 1.73980 D50 -1.15194 0.00000 0.00000 -0.00033 -0.00033 -1.15227 D51 -0.09499 0.00000 0.00000 -0.00016 -0.00016 -0.09515 D52 -2.98710 0.00000 0.00000 -0.00011 -0.00011 -2.98721 D53 -2.81044 0.00000 0.00000 0.00023 0.00023 -2.81021 D54 0.58063 0.00000 0.00000 0.00028 0.00028 0.58091 D55 -1.21173 0.00000 0.00000 -0.00163 -0.00163 -1.21336 D56 0.96333 0.00000 0.00000 -0.00175 -0.00175 0.96159 D57 2.96308 0.00000 0.00000 -0.00182 -0.00182 2.96126 D58 -3.00351 0.00000 0.00000 -0.00172 -0.00172 -3.00522 D59 -0.82844 0.00000 0.00000 -0.00184 -0.00184 -0.83028 D60 1.17131 0.00000 0.00000 -0.00191 -0.00191 1.16940 D61 0.55281 0.00000 0.00000 -0.00214 -0.00214 0.55067 D62 2.72788 0.00000 0.00000 -0.00226 -0.00226 2.72561 D63 -1.55556 0.00000 0.00000 -0.00234 -0.00234 -1.55790 D64 1.15272 0.00000 0.00000 -0.00030 -0.00030 1.15243 D65 -1.73947 0.00000 0.00000 -0.00015 -0.00015 -1.73961 D66 2.98732 0.00000 0.00000 -0.00006 -0.00006 2.98726 D67 0.09513 0.00000 0.00000 0.00009 0.00009 0.09522 D68 -0.58137 0.00000 0.00000 0.00035 0.00035 -0.58102 D69 2.80963 0.00000 0.00000 0.00049 0.00049 2.81012 D70 -0.00302 0.00000 0.00000 0.00278 0.00278 -0.00023 D71 -2.17055 0.00000 0.00000 0.00299 0.00299 -2.16755 D72 2.09402 0.00000 0.00000 0.00305 0.00305 2.09708 D73 2.16414 0.00000 0.00000 0.00295 0.00295 2.16709 D74 -0.00339 0.00000 0.00000 0.00316 0.00316 -0.00023 D75 -2.02200 0.00000 0.00000 0.00322 0.00322 -2.01879 D76 -2.10056 0.00000 0.00000 0.00301 0.00301 -2.09755 D77 2.01509 0.00000 0.00000 0.00322 0.00322 2.01831 D78 -0.00352 0.00000 0.00000 0.00328 0.00328 -0.00024 D79 -0.00057 0.00000 0.00000 0.00056 0.00056 -0.00001 D80 2.89257 0.00000 0.00000 0.00040 0.00040 2.89298 D81 -2.89362 0.00000 0.00000 0.00061 0.00061 -2.89301 D82 -0.00048 0.00000 0.00000 0.00045 0.00045 -0.00003 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005273 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-1.008222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578850 0.000560 0.172981 2 6 0 -0.716600 -0.690993 -0.871783 3 6 0 -0.716216 0.692407 -0.870946 4 1 0 -2.877625 0.000032 1.224943 5 1 0 -0.387917 1.347317 -1.666401 6 1 0 -3.467425 0.001133 -0.483083 7 8 0 -1.780195 1.144565 -0.094019 8 8 0 -1.780744 -1.143511 -0.095335 9 1 0 -0.388607 -1.345157 -1.667974 10 6 0 1.107625 -1.366823 0.357485 11 1 0 0.970098 -2.445722 0.304340 12 6 0 1.107897 1.365960 0.359000 13 1 0 0.970627 2.444949 0.307040 14 6 0 2.115607 -0.778833 -0.608092 15 1 0 1.944408 -1.171105 -1.619588 16 6 0 2.115890 0.778821 -0.607095 17 1 0 1.945066 1.172427 -1.618135 18 6 0 0.784821 -0.706759 1.528877 19 1 0 0.317823 -1.246798 2.348638 20 6 0 0.784954 0.704675 1.529673 21 1 0 0.318038 1.243887 2.350023 22 1 0 3.113148 1.139506 -0.319736 23 1 0 3.112809 -1.140234 -0.321434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244495 0.000000 3 C 2.244514 1.383401 0.000000 4 H 1.093567 3.089305 3.089307 0.000000 5 H 3.161846 2.212274 1.081405 4.046442 0.000000 6 H 1.104530 2.863070 2.863119 1.806991 3.563120 7 O 1.420523 2.259518 1.392879 2.062515 2.109960 8 O 1.420516 1.392856 2.259510 2.062516 3.257673 9 H 3.161841 1.081402 2.212295 4.046444 2.692474 10 C 3.936227 2.301227 3.012618 4.301511 3.701259 11 H 4.312376 2.703200 3.751374 4.651257 4.484994 12 C 3.935864 3.012419 2.300832 4.301163 2.517947 13 H 4.311820 3.751065 2.702682 4.650721 2.635319 14 C 4.822392 2.845812 3.202009 5.375780 3.450821 15 H 5.004595 2.805474 3.333477 5.719696 3.432839 16 C 4.822323 3.202095 2.845683 5.375692 2.777475 17 H 5.004717 3.333742 2.805554 5.719786 2.340027 18 C 3.695001 2.831551 3.157519 3.742384 3.975467 19 H 3.831462 3.427837 3.898138 3.609455 4.831981 20 C 3.694803 3.157458 2.831365 3.742174 3.464607 21 H 3.831101 3.897983 3.427601 3.609050 4.079306 22 H 5.825703 4.280473 3.894581 6.290770 3.756880 23 H 5.825877 3.894749 4.280417 6.291008 4.500215 6 7 8 9 10 6 H 0.000000 7 O 2.074983 0.000000 8 O 2.074958 2.288076 0.000000 9 H 3.563086 3.257693 2.109952 0.000000 10 C 4.848603 3.853626 2.932165 2.518267 0.000000 11 H 5.128231 4.540150 3.069630 2.635782 1.088927 12 C 4.848240 2.931778 3.853324 3.701122 2.732783 13 H 5.127654 3.069017 4.539712 4.484763 3.814567 14 C 5.638637 4.375043 3.946829 2.777618 1.514628 15 H 5.652763 4.643528 4.025030 2.339999 2.155766 16 C 5.638580 3.946707 4.375044 3.450979 2.559454 17 H 5.652905 4.025081 4.643721 3.433183 3.324480 18 C 4.757172 3.555347 3.067725 3.464728 1.382768 19 H 4.889180 4.010844 3.222989 4.079448 2.145434 20 C 4.756983 3.067551 3.555171 3.975425 2.401925 21 H 4.888830 3.222699 4.010527 4.831853 3.377790 22 H 6.680308 4.898549 5.404877 4.500399 3.280615 23 H 6.680444 5.404952 4.898774 3.757004 2.129092 11 12 13 14 15 11 H 0.000000 12 C 3.814563 0.000000 13 H 4.890672 1.088927 0.000000 14 C 2.218838 2.559469 3.541358 0.000000 15 H 2.505080 3.324343 4.211412 1.098322 0.000000 16 C 3.541360 1.514636 2.218841 1.557655 2.203806 17 H 4.211588 2.155775 2.505024 2.203789 2.343532 18 C 2.134903 2.401906 3.385361 2.518496 3.387195 19 H 2.458056 3.377778 4.268873 3.491886 4.289327 20 C 3.385369 1.382774 2.134914 2.922580 3.844571 21 H 4.268866 2.145450 2.458090 4.009127 4.922914 22 H 4.223268 2.129083 2.586006 2.181344 2.897325 23 H 2.585943 3.280803 4.223442 1.098724 1.746802 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 C 2.922511 3.844631 0.000000 19 H 4.009057 4.922993 1.087078 0.000000 20 C 2.518465 3.387232 1.411434 2.167294 0.000000 21 H 3.491864 4.289360 2.167299 2.490685 1.087077 22 H 1.098723 1.746808 3.499596 4.541862 3.004975 23 H 2.181335 2.897146 3.005176 3.866857 3.499885 21 22 23 21 H 0.000000 22 H 3.866672 0.000000 23 H 4.542187 2.279741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587550 -0.000078 0.207423 2 6 0 -0.755821 -0.691667 -0.889952 3 6 0 -0.755792 0.691733 -0.889801 4 1 0 -2.856050 -0.000162 1.267516 5 1 0 -0.450606 1.346333 -1.694659 6 1 0 -3.494565 -0.000060 -0.422903 7 8 0 -1.797188 1.144000 -0.082918 8 8 0 -1.797150 -1.144075 -0.083101 9 1 0 -0.450606 -1.346141 -1.694898 10 6 0 1.103072 -1.366416 0.286853 11 1 0 0.964373 -2.445377 0.238199 12 6 0 1.102642 1.366367 0.287026 13 1 0 0.963644 2.445295 0.238495 14 6 0 2.082804 -0.778644 -0.707505 15 1 0 1.882790 -1.171461 -1.713487 16 6 0 2.082690 0.779011 -0.707277 17 1 0 1.882850 1.172071 -1.713197 18 6 0 0.813795 -0.705855 1.466694 19 1 0 0.370634 -1.245608 2.299768 20 6 0 0.813566 0.705579 1.466797 21 1 0 0.370208 1.245077 2.299931 22 1 0 3.087676 1.140096 -0.448796 23 1 0 3.087911 -1.139645 -0.449371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534521 0.9990516 0.9274250 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 649.1463872471 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000279 0.000011 0.000071 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000004427 0.000004426 0.000003743 2 6 0.000000341 -0.000000503 0.000000259 3 6 -0.000002359 0.000002311 0.000001438 4 1 0.000000387 -0.000000891 0.000002021 5 1 -0.000003440 -0.000001185 -0.000002068 6 1 0.000000537 0.000001752 0.000002203 7 8 -0.000001122 -0.000003147 -0.000002252 8 8 0.000002197 -0.000003942 0.000000247 9 1 0.000000028 -0.000000659 0.000001199 10 6 -0.000000905 0.000000652 0.000000861 11 1 -0.000000548 -0.000000050 -0.000001626 12 6 0.000000679 0.000000429 -0.000001681 13 1 0.000001879 0.000000339 0.000001202 14 6 -0.000001345 -0.000002170 0.000000316 15 1 -0.000001071 0.000000279 -0.000000921 16 6 -0.000001669 0.000003464 -0.000002181 17 1 -0.000001256 0.000000527 -0.000001156 18 6 -0.000000525 -0.000000005 -0.000001040 19 1 0.000000585 -0.000000043 -0.000000171 20 6 0.000002992 -0.000000539 0.000003211 21 1 0.000000815 -0.000000351 -0.000000223 22 1 -0.000000289 0.000000239 -0.000001638 23 1 -0.000000337 -0.000000931 -0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004427 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004012 RMS 0.000001054 Search for a saddle point. Step number 20 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 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03785 0.00055 0.00214 0.00367 0.00564 Eigenvalues --- 0.01343 0.01469 0.01497 0.01627 0.02329 Eigenvalues --- 0.02417 0.02545 0.02805 0.03158 0.03535 Eigenvalues --- 0.03641 0.04084 0.04359 0.04703 0.05100 Eigenvalues --- 0.05204 0.05464 0.06368 0.07232 0.07458 Eigenvalues --- 0.07513 0.07963 0.08546 0.09067 0.09603 Eigenvalues --- 0.10255 0.10452 0.10674 0.11276 0.11815 Eigenvalues --- 0.11871 0.12678 0.14571 0.18652 0.18929 Eigenvalues --- 0.24139 0.25479 0.25834 0.25894 0.28664 Eigenvalues --- 0.29464 0.29893 0.30417 0.31517 0.31905 Eigenvalues --- 0.31929 0.32795 0.34009 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37801 0.38795 0.39227 Eigenvalues --- 0.41544 0.41588 0.43858 Eigenvectors required to have negative eigenvalues: R11 R8 D7 D11 D29 1 -0.56863 -0.55992 0.17567 -0.17138 -0.15388 D17 R5 D13 D68 D54 1 0.14907 0.12171 0.11716 -0.11624 0.11431 RFO step: Lambda0=1.001907585D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013475 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 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R3 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R4 2.68439 0.00000 0.00000 0.00002 0.00002 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R7 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34869 0.00000 0.00000 -0.00026 -0.00026 4.34843 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63216 0.00000 0.00000 -0.00004 -0.00004 2.63212 R11 4.34794 0.00000 0.00000 0.00030 0.00030 4.34824 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R14 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R17 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R24 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A2 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A3 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91220 A4 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A5 1.91794 0.00000 0.00000 0.00001 0.00001 1.91796 A6 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A7 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A8 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A9 1.86831 0.00000 0.00000 0.00006 0.00006 1.86836 A10 2.03266 0.00000 0.00000 -0.00003 -0.00003 2.03264 A11 1.78487 0.00000 0.00000 -0.00003 -0.00003 1.78484 A12 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A13 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A14 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A15 1.86846 0.00000 0.00000 -0.00006 -0.00006 1.86840 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54603 0.00000 0.00000 -0.00002 -0.00002 1.54601 A18 1.78482 0.00000 0.00000 0.00003 0.00003 1.78486 A19 1.84718 0.00000 0.00000 0.00003 0.00003 1.84722 A20 1.84719 0.00000 0.00000 0.00002 0.00002 1.84720 A21 1.73634 0.00000 0.00000 -0.00006 -0.00006 1.73628 A22 1.64386 0.00000 0.00000 0.00006 0.00006 1.64393 A23 1.69842 0.00000 0.00000 0.00007 0.00007 1.69849 A24 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A25 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A26 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10606 A27 1.73617 0.00000 0.00000 0.00006 0.00006 1.73623 A28 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64394 A29 1.69856 0.00000 0.00000 -0.00005 -0.00005 1.69851 A30 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A31 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A32 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A33 1.92274 0.00000 0.00000 0.00001 0.00001 1.92274 A34 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88596 A36 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A37 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A38 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A40 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A41 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A42 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A43 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A45 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A46 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06894 A47 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A48 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A49 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A50 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 D1 2.37626 0.00000 0.00000 -0.00021 -0.00021 2.37605 D2 -1.78300 0.00000 0.00000 -0.00023 -0.00023 -1.78324 D3 0.30168 0.00000 0.00000 -0.00022 -0.00022 0.30146 D4 -2.37630 0.00000 0.00000 0.00026 0.00026 -2.37604 D5 1.78297 0.00000 0.00000 0.00028 0.00028 1.78325 D6 -0.30173 0.00000 0.00000 0.00028 0.00028 -0.30145 D7 -2.59242 0.00000 0.00000 0.00005 0.00005 -2.59237 D8 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D9 1.91788 0.00000 0.00000 0.00011 0.00011 1.91800 D10 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D11 2.59242 0.00000 0.00000 0.00001 0.00001 2.59243 D12 -1.77280 0.00000 0.00000 0.00002 0.00002 -1.77278 D13 1.77282 0.00000 0.00000 0.00006 0.00006 1.77287 D14 -1.91803 0.00000 0.00000 0.00011 0.00011 -1.91792 D15 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D16 0.18739 0.00000 0.00000 -0.00023 -0.00023 0.18716 D17 -2.47161 0.00000 0.00000 -0.00015 -0.00015 -2.47176 D18 2.16081 0.00000 0.00000 -0.00018 -0.00018 2.16063 D19 3.11070 0.00000 0.00000 -0.00009 -0.00009 3.11061 D20 -1.12701 0.00000 0.00000 -0.00009 -0.00009 -1.12710 D21 0.99656 0.00000 0.00000 -0.00010 -0.00010 0.99646 D22 1.11276 0.00000 0.00000 -0.00011 -0.00011 1.11265 D23 -3.12495 0.00000 0.00000 -0.00011 -0.00011 -3.12506 D24 -1.00138 0.00000 0.00000 -0.00012 -0.00012 -1.00150 D25 -0.92567 0.00000 0.00000 -0.00009 -0.00009 -0.92576 D26 1.11980 0.00000 0.00000 -0.00009 -0.00009 1.11971 D27 -3.03982 0.00000 0.00000 -0.00010 -0.00010 -3.03992 D28 -0.18727 0.00000 0.00000 0.00007 0.00007 -0.18719 D29 2.47159 0.00000 0.00000 0.00012 0.00012 2.47171 D30 -2.16083 0.00000 0.00000 0.00012 0.00012 -2.16071 D31 -3.11061 0.00000 0.00000 -0.00009 -0.00009 -3.11070 D32 1.12710 0.00000 0.00000 -0.00008 -0.00008 1.12702 D33 -0.99646 0.00000 0.00000 -0.00009 -0.00009 -0.99656 D34 0.92577 0.00000 0.00000 -0.00009 -0.00009 0.92568 D35 -1.11971 0.00000 0.00000 -0.00007 -0.00007 -1.11978 D36 3.03992 0.00000 0.00000 -0.00009 -0.00009 3.03983 D37 -1.11265 0.00000 0.00000 -0.00008 -0.00008 -1.11273 D38 3.12506 0.00000 0.00000 -0.00007 -0.00007 3.12499 D39 1.00150 0.00000 0.00000 -0.00009 -0.00009 1.00141 D40 -0.96149 0.00000 0.00000 -0.00011 -0.00011 -0.96159 D41 1.21348 0.00000 0.00000 -0.00011 -0.00011 1.21336 D42 -2.96115 0.00000 0.00000 -0.00011 -0.00011 -2.96126 D43 0.83049 0.00000 0.00000 -0.00014 -0.00014 0.83034 D44 3.00545 0.00000 0.00000 -0.00015 -0.00015 3.00530 D45 -1.16918 0.00000 0.00000 -0.00015 -0.00015 -1.16933 D46 -2.72526 0.00000 0.00000 -0.00022 -0.00022 -2.72548 D47 -0.55030 0.00000 0.00000 -0.00023 -0.00023 -0.55053 D48 1.55826 0.00000 0.00000 -0.00023 -0.00023 1.55803 D49 1.73980 0.00000 0.00000 -0.00007 -0.00007 1.73973 D50 -1.15227 0.00000 0.00000 -0.00006 -0.00006 -1.15233 D51 -0.09515 0.00000 0.00000 -0.00004 -0.00004 -0.09519 D52 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98725 D53 -2.81021 0.00000 0.00000 0.00005 0.00005 -2.81016 D54 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D55 -1.21336 0.00000 0.00000 -0.00013 -0.00013 -1.21349 D56 0.96159 0.00000 0.00000 -0.00013 -0.00013 0.96146 D57 2.96126 0.00000 0.00000 -0.00013 -0.00013 2.96113 D58 -3.00522 0.00000 0.00000 -0.00015 -0.00015 -3.00537 D59 -0.83028 0.00000 0.00000 -0.00015 -0.00015 -0.83042 D60 1.16940 0.00000 0.00000 -0.00015 -0.00015 1.16925 D61 0.55067 0.00000 0.00000 -0.00023 -0.00023 0.55044 D62 2.72561 0.00000 0.00000 -0.00023 -0.00023 2.72538 D63 -1.55790 0.00000 0.00000 -0.00024 -0.00024 -1.55813 D64 1.15243 0.00000 0.00000 -0.00007 -0.00007 1.15235 D65 -1.73961 0.00000 0.00000 -0.00006 -0.00006 -1.73968 D66 2.98726 0.00000 0.00000 -0.00003 -0.00003 2.98722 D67 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09519 D68 -0.58102 0.00000 0.00000 0.00005 0.00005 -0.58097 D69 2.81012 0.00000 0.00000 0.00006 0.00006 2.81019 D70 -0.00023 0.00000 0.00000 0.00030 0.00030 0.00007 D71 -2.16755 0.00000 0.00000 0.00030 0.00030 -2.16725 D72 2.09708 0.00000 0.00000 0.00031 0.00031 2.09739 D73 2.16709 0.00000 0.00000 0.00030 0.00030 2.16739 D74 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00008 D75 -2.01879 0.00000 0.00000 0.00031 0.00031 -2.01847 D76 -2.09755 0.00000 0.00000 0.00031 0.00031 -2.09724 D77 2.01831 0.00000 0.00000 0.00031 0.00031 2.01863 D78 -0.00024 0.00000 0.00000 0.00032 0.00032 0.00008 D79 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D80 2.89298 0.00000 0.00000 0.00002 0.00002 2.89300 D81 -2.89301 0.00000 0.00000 0.00004 0.00004 -2.89298 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.112707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0814 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,7) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3008 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5146 -DE/DX = 0.0 ! ! R14 R(10,18) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3828 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(14,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,23) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0871 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4114 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.5843 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.5606 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.5612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8915 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.89 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.2912 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.951 -DE/DX = 0.0 ! ! A8 A(3,2,9) 127.2493 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.046 -DE/DX = 0.0 ! ! A10 A(8,2,9) 116.4631 -DE/DX = 0.0 ! ! A11 A(8,2,10) 102.2658 -DE/DX = 0.0 ! ! A12 A(9,2,10) 88.5792 -DE/DX = 0.0 ! ! A13 A(2,3,5) 127.2467 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.9502 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0548 -DE/DX = 0.0 ! ! A16 A(5,3,7) 116.4617 -DE/DX = 0.0 ! ! A17 A(5,3,12) 88.5813 -DE/DX = 0.0 ! ! A18 A(7,3,12) 102.2629 -DE/DX = 0.0 ! ! A19 A(1,7,3) 105.8357 -DE/DX = 0.0 ! ! A20 A(1,8,2) 105.836 -DE/DX = 0.0 ! ! A21 A(2,10,11) 99.4851 -DE/DX = 0.0 ! ! A22 A(2,10,14) 94.1865 -DE/DX = 0.0 ! ! A23 A(2,10,18) 97.3121 -DE/DX = 0.0 ! ! A24 A(11,10,14) 115.9489 -DE/DX = 0.0 ! ! A25 A(11,10,18) 119.0004 -DE/DX = 0.0 ! ! A26 A(14,10,18) 120.6704 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.4753 -DE/DX = 0.0 ! ! A28 A(3,12,16) 94.1959 -DE/DX = 0.0 ! ! A29 A(3,12,20) 97.3201 -DE/DX = 0.0 ! ! A30 A(13,12,16) 115.9486 -DE/DX = 0.0 ! ! A31 A(13,12,20) 119.0008 -DE/DX = 0.0 ! ! A32 A(16,12,20) 120.6669 -DE/DX = 0.0 ! ! A33 A(10,14,15) 110.1648 -DE/DX = 0.0 ! ! A34 A(10,14,16) 112.8252 -DE/DX = 0.0 ! ! A35 A(10,14,23) 108.0586 -DE/DX = 0.0 ! ! A36 A(15,14,16) 110.9635 -DE/DX = 0.0 ! ! A37 A(15,14,23) 105.3234 -DE/DX = 0.0 ! ! A38 A(16,14,23) 109.1836 -DE/DX = 0.0 ! ! A39 A(12,16,14) 112.8258 -DE/DX = 0.0 ! ! A40 A(12,16,17) 110.1651 -DE/DX = 0.0 ! ! A41 A(12,16,22) 108.0574 -DE/DX = 0.0 ! ! A42 A(14,16,17) 110.9623 -DE/DX = 0.0 ! ! A43 A(14,16,22) 109.1844 -DE/DX = 0.0 ! ! A44 A(17,16,22) 105.3242 -DE/DX = 0.0 ! ! A45 A(10,18,19) 120.1305 -DE/DX = 0.0 ! ! A46 A(10,18,20) 118.5422 -DE/DX = 0.0 ! ! A47 A(19,18,20) 119.7619 -DE/DX = 0.0 ! ! A48 A(12,20,18) 118.5402 -DE/DX = 0.0 ! ! A49 A(12,20,21) 120.1315 -DE/DX = 0.0 ! ! A50 A(18,20,21) 119.7624 -DE/DX = 0.0 ! ! D1 D(4,1,7,3) 136.1496 -DE/DX = 0.0 ! ! D2 D(6,1,7,3) -102.1584 -DE/DX = 0.0 ! ! D3 D(8,1,7,3) 17.2849 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -136.1521 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 102.1565 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -17.2877 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) -148.5346 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) -0.0046 -DE/DX = 0.0 ! ! D9 D(8,2,3,12) 109.8864 -DE/DX = 0.0 ! ! D10 D(9,2,3,5) 0.0049 -DE/DX = 0.0 ! ! D11 D(9,2,3,7) 148.5349 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) -101.574 -DE/DX = 0.0 ! ! D13 D(10,2,3,5) 101.5749 -DE/DX = 0.0 ! ! D14 D(10,2,3,7) -109.8951 -DE/DX = 0.0 ! ! D15 D(10,2,3,12) -0.004 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.7369 -DE/DX = 0.0 ! ! D17 D(9,2,8,1) -141.613 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 123.8054 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 178.2302 -DE/DX = 0.0 ! ! D20 D(3,2,10,14) -64.5728 -DE/DX = 0.0 ! ! D21 D(3,2,10,18) 57.0987 -DE/DX = 0.0 ! ! D22 D(8,2,10,11) 63.7564 -DE/DX = 0.0 ! ! D23 D(8,2,10,14) -179.0466 -DE/DX = 0.0 ! ! D24 D(8,2,10,18) -57.375 -DE/DX = 0.0 ! ! D25 D(9,2,10,11) -53.0372 -DE/DX = 0.0 ! ! D26 D(9,2,10,14) 64.1597 -DE/DX = 0.0 ! ! D27 D(9,2,10,18) -174.1687 -DE/DX = 0.0 ! ! D28 D(2,3,7,1) -10.7295 -DE/DX = 0.0 ! ! D29 D(5,3,7,1) 141.6116 -DE/DX = 0.0 ! ! D30 D(12,3,7,1) -123.8063 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -178.2249 -DE/DX = 0.0 ! ! D32 D(2,3,12,16) 64.578 -DE/DX = 0.0 ! ! D33 D(2,3,12,20) -57.0932 -DE/DX = 0.0 ! ! D34 D(5,3,12,13) 53.0426 -DE/DX = 0.0 ! ! D35 D(5,3,12,16) -64.1545 -DE/DX = 0.0 ! ! D36 D(5,3,12,20) 174.1743 -DE/DX = 0.0 ! ! D37 D(7,3,12,13) -63.7499 -DE/DX = 0.0 ! ! D38 D(7,3,12,16) 179.053 -DE/DX = 0.0 ! ! D39 D(7,3,12,20) 57.3818 -DE/DX = 0.0 ! ! D40 D(2,10,14,15) -55.0891 -DE/DX = 0.0 ! ! D41 D(2,10,14,16) 69.527 -DE/DX = 0.0 ! ! D42 D(2,10,14,23) -169.6616 -DE/DX = 0.0 ! ! D43 D(11,10,14,15) 47.5834 -DE/DX = 0.0 ! ! D44 D(11,10,14,16) 172.1995 -DE/DX = 0.0 ! ! D45 D(11,10,14,23) -66.9892 -DE/DX = 0.0 ! ! D46 D(18,10,14,15) -156.1458 -DE/DX = 0.0 ! ! D47 D(18,10,14,16) -31.5296 -DE/DX = 0.0 ! ! D48 D(18,10,14,23) 89.2817 -DE/DX = 0.0 ! ! D49 D(2,10,18,19) 99.683 -DE/DX = 0.0 ! ! D50 D(2,10,18,20) -66.0201 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) -5.4517 -DE/DX = 0.0 ! ! D52 D(11,10,18,20) -171.1547 -DE/DX = 0.0 ! ! D53 D(14,10,18,19) -161.0131 -DE/DX = 0.0 ! ! D54 D(14,10,18,20) 33.2838 -DE/DX = 0.0 ! ! D55 D(3,12,16,14) -69.5203 -DE/DX = 0.0 ! ! D56 D(3,12,16,17) 55.0949 -DE/DX = 0.0 ! ! D57 D(3,12,16,22) 169.6679 -DE/DX = 0.0 ! ! D58 D(13,12,16,14) -172.1865 -DE/DX = 0.0 ! ! D59 D(13,12,16,17) -47.5713 -DE/DX = 0.0 ! ! D60 D(13,12,16,22) 67.0016 -DE/DX = 0.0 ! ! D61 D(20,12,16,14) 31.551 -DE/DX = 0.0 ! ! D62 D(20,12,16,17) 156.1662 -DE/DX = 0.0 ! ! D63 D(20,12,16,22) -89.2609 -DE/DX = 0.0 ! ! D64 D(3,12,20,18) 66.0292 -DE/DX = 0.0 ! ! D65 D(3,12,20,21) -99.6725 -DE/DX = 0.0 ! ! D66 D(13,12,20,18) 171.1573 -DE/DX = 0.0 ! ! D67 D(13,12,20,21) 5.4556 -DE/DX = 0.0 ! ! D68 D(16,12,20,18) -33.2901 -DE/DX = 0.0 ! ! D69 D(16,12,20,21) 161.0082 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) -0.0133 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) -124.1916 -DE/DX = 0.0 ! ! D72 D(10,14,16,22) 120.1536 -DE/DX = 0.0 ! ! D73 D(15,14,16,12) 124.1651 -DE/DX = 0.0 ! ! D74 D(15,14,16,17) -0.0132 -DE/DX = 0.0 ! ! D75 D(15,14,16,22) -115.6679 -DE/DX = 0.0 ! ! D76 D(23,14,16,12) -120.1808 -DE/DX = 0.0 ! ! D77 D(23,14,16,17) 115.6409 -DE/DX = 0.0 ! ! D78 D(23,14,16,22) -0.0139 -DE/DX = 0.0 ! ! D79 D(10,18,20,12) -0.0003 -DE/DX = 0.0 ! ! D80 D(10,18,20,21) 165.7554 -DE/DX = 0.0 ! ! D81 D(19,18,20,12) -165.7574 -DE/DX = 0.0 ! ! D82 D(19,18,20,21) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578850 0.000560 0.172981 2 6 0 -0.716600 -0.690993 -0.871783 3 6 0 -0.716216 0.692407 -0.870946 4 1 0 -2.877625 0.000032 1.224943 5 1 0 -0.387917 1.347317 -1.666401 6 1 0 -3.467425 0.001133 -0.483083 7 8 0 -1.780195 1.144565 -0.094019 8 8 0 -1.780744 -1.143511 -0.095335 9 1 0 -0.388607 -1.345157 -1.667974 10 6 0 1.107625 -1.366823 0.357485 11 1 0 0.970098 -2.445722 0.304340 12 6 0 1.107897 1.365960 0.359000 13 1 0 0.970627 2.444949 0.307040 14 6 0 2.115607 -0.778833 -0.608092 15 1 0 1.944408 -1.171105 -1.619588 16 6 0 2.115890 0.778821 -0.607095 17 1 0 1.945066 1.172427 -1.618135 18 6 0 0.784821 -0.706759 1.528877 19 1 0 0.317823 -1.246798 2.348638 20 6 0 0.784954 0.704675 1.529673 21 1 0 0.318038 1.243887 2.350023 22 1 0 3.113148 1.139506 -0.319736 23 1 0 3.112809 -1.140234 -0.321434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244495 0.000000 3 C 2.244514 1.383401 0.000000 4 H 1.093567 3.089305 3.089307 0.000000 5 H 3.161846 2.212274 1.081405 4.046442 0.000000 6 H 1.104530 2.863070 2.863119 1.806991 3.563120 7 O 1.420523 2.259518 1.392879 2.062515 2.109960 8 O 1.420516 1.392856 2.259510 2.062516 3.257673 9 H 3.161841 1.081402 2.212295 4.046444 2.692474 10 C 3.936227 2.301227 3.012618 4.301511 3.701259 11 H 4.312376 2.703200 3.751374 4.651257 4.484994 12 C 3.935864 3.012419 2.300832 4.301163 2.517947 13 H 4.311820 3.751065 2.702682 4.650721 2.635319 14 C 4.822392 2.845812 3.202009 5.375780 3.450821 15 H 5.004595 2.805474 3.333477 5.719696 3.432839 16 C 4.822323 3.202095 2.845683 5.375692 2.777475 17 H 5.004717 3.333742 2.805554 5.719786 2.340027 18 C 3.695001 2.831551 3.157519 3.742384 3.975467 19 H 3.831462 3.427837 3.898138 3.609455 4.831981 20 C 3.694803 3.157458 2.831365 3.742174 3.464607 21 H 3.831101 3.897983 3.427601 3.609050 4.079306 22 H 5.825703 4.280473 3.894581 6.290770 3.756880 23 H 5.825877 3.894749 4.280417 6.291008 4.500215 6 7 8 9 10 6 H 0.000000 7 O 2.074983 0.000000 8 O 2.074958 2.288076 0.000000 9 H 3.563086 3.257693 2.109952 0.000000 10 C 4.848603 3.853626 2.932165 2.518267 0.000000 11 H 5.128231 4.540150 3.069630 2.635782 1.088927 12 C 4.848240 2.931778 3.853324 3.701122 2.732783 13 H 5.127654 3.069017 4.539712 4.484763 3.814567 14 C 5.638637 4.375043 3.946829 2.777618 1.514628 15 H 5.652763 4.643528 4.025030 2.339999 2.155766 16 C 5.638580 3.946707 4.375044 3.450979 2.559454 17 H 5.652905 4.025081 4.643721 3.433183 3.324480 18 C 4.757172 3.555347 3.067725 3.464728 1.382768 19 H 4.889180 4.010844 3.222989 4.079448 2.145434 20 C 4.756983 3.067551 3.555171 3.975425 2.401925 21 H 4.888830 3.222699 4.010527 4.831853 3.377790 22 H 6.680308 4.898549 5.404877 4.500399 3.280615 23 H 6.680444 5.404952 4.898774 3.757004 2.129092 11 12 13 14 15 11 H 0.000000 12 C 3.814563 0.000000 13 H 4.890672 1.088927 0.000000 14 C 2.218838 2.559469 3.541358 0.000000 15 H 2.505080 3.324343 4.211412 1.098322 0.000000 16 C 3.541360 1.514636 2.218841 1.557655 2.203806 17 H 4.211588 2.155775 2.505024 2.203789 2.343532 18 C 2.134903 2.401906 3.385361 2.518496 3.387195 19 H 2.458056 3.377778 4.268873 3.491886 4.289327 20 C 3.385369 1.382774 2.134914 2.922580 3.844571 21 H 4.268866 2.145450 2.458090 4.009127 4.922914 22 H 4.223268 2.129083 2.586006 2.181344 2.897325 23 H 2.585943 3.280803 4.223442 1.098724 1.746802 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 C 2.922511 3.844631 0.000000 19 H 4.009057 4.922993 1.087078 0.000000 20 C 2.518465 3.387232 1.411434 2.167294 0.000000 21 H 3.491864 4.289360 2.167299 2.490685 1.087077 22 H 1.098723 1.746808 3.499596 4.541862 3.004975 23 H 2.181335 2.897146 3.005176 3.866857 3.499885 21 22 23 21 H 0.000000 22 H 3.866672 0.000000 23 H 4.542187 2.279741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587550 -0.000078 0.207423 2 6 0 -0.755821 -0.691667 -0.889952 3 6 0 -0.755792 0.691733 -0.889801 4 1 0 -2.856050 -0.000162 1.267516 5 1 0 -0.450606 1.346333 -1.694659 6 1 0 -3.494565 -0.000060 -0.422903 7 8 0 -1.797188 1.144000 -0.082918 8 8 0 -1.797150 -1.144075 -0.083101 9 1 0 -0.450606 -1.346141 -1.694898 10 6 0 1.103072 -1.366416 0.286853 11 1 0 0.964373 -2.445377 0.238199 12 6 0 1.102642 1.366367 0.287026 13 1 0 0.963644 2.445295 0.238495 14 6 0 2.082804 -0.778644 -0.707505 15 1 0 1.882790 -1.171461 -1.713487 16 6 0 2.082690 0.779011 -0.707277 17 1 0 1.882850 1.172071 -1.713197 18 6 0 0.813795 -0.705855 1.466694 19 1 0 0.370634 -1.245608 2.299768 20 6 0 0.813566 0.705579 1.466797 21 1 0 0.370208 1.245077 2.299931 22 1 0 3.087676 1.140096 -0.448796 23 1 0 3.087911 -1.139645 -0.449371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534521 0.9990516 0.9274250 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80346 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653411 -0.062516 -0.062516 0.370049 0.005511 0.344919 2 C -0.062516 4.925818 0.511378 0.005087 -0.045550 0.005053 3 C -0.062516 0.511378 4.925869 0.005086 0.363409 0.005053 4 H 0.370049 0.005087 0.005086 0.603049 -0.000316 -0.067639 5 H 0.005511 -0.045550 0.363409 -0.000316 0.566965 0.000722 6 H 0.344919 0.005053 0.005053 -0.067639 0.000722 0.685968 7 O 0.265672 -0.040899 0.232639 -0.034077 -0.034866 -0.050476 8 O 0.265672 0.232656 -0.040899 -0.034075 0.002095 -0.050477 9 H 0.005511 0.363411 -0.045555 -0.000316 -0.000242 0.000722 10 C 0.001061 0.108664 -0.005093 0.000223 0.001566 -0.000104 11 H -0.000074 -0.008921 0.000944 0.000003 -0.000045 0.000000 12 C 0.001062 -0.005101 0.108695 0.000223 -0.025398 -0.000105 13 H -0.000074 0.000945 -0.008931 0.000003 0.000006 0.000000 14 C 0.000003 -0.016319 -0.008675 -0.000003 0.000177 0.000003 15 H -0.000011 -0.005289 0.000464 -0.000001 -0.000511 0.000001 16 C 0.000003 -0.008678 -0.016343 -0.000003 -0.002065 0.000003 17 H -0.000011 0.000464 -0.005287 -0.000001 0.007913 0.000001 18 C 0.002093 -0.014266 -0.027132 -0.000026 0.001155 0.000173 19 H 0.000109 0.000047 0.000247 0.000087 0.000012 0.000002 20 C 0.002094 -0.027145 -0.014292 -0.000027 -0.000241 0.000173 21 H 0.000109 0.000247 0.000046 0.000088 -0.000105 0.000002 22 H 0.000000 0.000388 0.002107 0.000000 -0.000275 0.000000 23 H 0.000000 0.002106 0.000388 0.000000 0.000014 0.000000 7 8 9 10 11 12 1 C 0.265672 0.265672 0.005511 0.001061 -0.000074 0.001062 2 C -0.040899 0.232656 0.363411 0.108664 -0.008921 -0.005101 3 C 0.232639 -0.040899 -0.045555 -0.005093 0.000944 0.108695 4 H -0.034077 -0.034075 -0.000316 0.000223 0.000003 0.000223 5 H -0.034866 0.002095 -0.000242 0.001566 -0.000045 -0.025398 6 H -0.050476 -0.050477 0.000722 -0.000104 0.000000 -0.000105 7 O 8.198902 -0.046022 0.002095 -0.000062 -0.000014 -0.020452 8 O -0.046022 8.198849 -0.034867 -0.020434 0.000694 -0.000064 9 H 0.002095 -0.034867 0.566950 -0.025378 0.000008 0.001567 10 C -0.000062 -0.020434 -0.025378 4.996711 0.361729 -0.023077 11 H -0.000014 0.000694 0.000008 0.361729 0.610156 0.000197 12 C -0.020452 -0.000064 0.001567 -0.023077 0.000197 4.996792 13 H 0.000695 -0.000014 -0.000045 0.000197 -0.000003 0.361727 14 C 0.000172 0.000366 -0.002067 0.371249 -0.053192 -0.035088 15 H -0.000004 0.000142 0.007912 -0.037708 -0.001211 0.001628 16 C 0.000367 0.000172 0.000178 -0.035094 0.005215 0.371228 17 H 0.000142 -0.000004 -0.000510 0.001630 -0.000165 -0.037708 18 C 0.002492 0.001625 -0.000242 0.567577 -0.038391 -0.040451 19 H -0.000013 0.000454 -0.000105 -0.049076 -0.007911 0.005863 20 C 0.001625 0.002497 0.001156 -0.040453 0.007059 0.567540 21 H 0.000455 -0.000013 0.000012 0.005862 -0.000146 -0.049076 22 H -0.000024 -0.000001 0.000014 0.002204 -0.000109 -0.034288 23 H -0.000001 -0.000024 -0.000275 -0.034291 -0.000542 0.002207 13 14 15 16 17 18 1 C -0.000074 0.000003 -0.000011 0.000003 -0.000011 0.002093 2 C 0.000945 -0.016319 -0.005289 -0.008678 0.000464 -0.014266 3 C -0.008931 -0.008675 0.000464 -0.016343 -0.005287 -0.027132 4 H 0.000003 -0.000003 -0.000001 -0.000003 -0.000001 -0.000026 5 H 0.000006 0.000177 -0.000511 -0.002065 0.007913 0.001155 6 H 0.000000 0.000003 0.000001 0.000003 0.000001 0.000173 7 O 0.000695 0.000172 -0.000004 0.000367 0.000142 0.002492 8 O -0.000014 0.000366 0.000142 0.000172 -0.000004 0.001625 9 H -0.000045 -0.002067 0.007912 0.000178 -0.000510 -0.000242 10 C 0.000197 0.371249 -0.037708 -0.035094 0.001630 0.567577 11 H -0.000003 -0.053192 -0.001211 0.005215 -0.000165 -0.038391 12 C 0.361727 -0.035088 0.001628 0.371228 -0.037708 -0.040451 13 H 0.610152 0.005215 -0.000165 -0.053190 -0.001212 0.007059 14 C 0.005215 5.075067 0.356909 0.329147 -0.028746 -0.024797 15 H -0.000165 0.356909 0.625249 -0.028743 -0.011487 0.003489 16 C -0.053190 0.329147 -0.028743 5.075096 0.356912 -0.030115 17 H -0.001212 -0.028746 -0.011487 0.356912 0.625241 0.000899 18 C 0.007059 -0.024797 0.003489 -0.030115 0.000899 4.863696 19 H -0.000146 0.005622 -0.000185 -0.000116 0.000016 0.366953 20 C -0.038390 -0.030119 0.000899 -0.024795 0.003490 0.513843 21 H -0.007911 -0.000116 0.000016 0.005622 -0.000185 -0.050068 22 H -0.000542 -0.035153 0.004712 0.368643 -0.043447 0.001828 23 H -0.000109 0.368644 -0.043451 -0.035156 0.004711 -0.005805 19 20 21 22 23 1 C 0.000109 0.002094 0.000109 0.000000 0.000000 2 C 0.000047 -0.027145 0.000247 0.000388 0.002106 3 C 0.000247 -0.014292 0.000046 0.002107 0.000388 4 H 0.000087 -0.000027 0.000088 0.000000 0.000000 5 H 0.000012 -0.000241 -0.000105 -0.000275 0.000014 6 H 0.000002 0.000173 0.000002 0.000000 0.000000 7 O -0.000013 0.001625 0.000455 -0.000024 -0.000001 8 O 0.000454 0.002497 -0.000013 -0.000001 -0.000024 9 H -0.000105 0.001156 0.000012 0.000014 -0.000275 10 C -0.049076 -0.040453 0.005862 0.002204 -0.034291 11 H -0.007911 0.007059 -0.000146 -0.000109 -0.000542 12 C 0.005863 0.567540 -0.049076 -0.034288 0.002207 13 H -0.000146 -0.038390 -0.007911 -0.000542 -0.000109 14 C 0.005622 -0.030119 -0.000116 -0.035153 0.368644 15 H -0.000185 0.000899 0.000016 0.004712 -0.043451 16 C -0.000116 -0.024795 0.005622 0.368643 -0.035156 17 H 0.000016 0.003490 -0.000185 -0.043447 0.004711 18 C 0.366953 0.513843 -0.050068 0.001828 -0.005805 19 H 0.612035 -0.050071 -0.007056 -0.000002 -0.000064 20 C -0.050071 4.863768 0.366956 -0.005808 0.001826 21 H -0.007056 0.366956 0.612028 -0.000064 -0.000002 22 H -0.000002 -0.005808 -0.000064 0.601465 -0.010680 23 H -0.000064 0.001826 -0.000002 -0.010680 0.601477 Mulliken charges: 1 1 C 0.207919 2 C 0.078420 3 C 0.078396 4 H 0.152583 5 H 0.160068 6 H 0.126008 7 O -0.478346 8 O -0.478327 9 H 0.160066 10 C -0.147902 11 H 0.124719 12 C -0.147922 13 H 0.124731 14 C -0.278301 15 H 0.127347 16 C -0.278288 17 H 0.127345 18 C -0.101588 19 H 0.123299 20 C -0.101586 21 H 0.123301 22 H 0.149030 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486510 2 C 0.238487 3 C 0.238464 7 O -0.478346 8 O -0.478327 10 C -0.023182 12 C -0.023190 14 C -0.001928 16 C -0.001913 18 C 0.021712 20 C 0.021714 Electronic spatial extent (au): = 1485.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0002 XZ= -2.8236 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0002 XZ= -2.8236 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7719 YYY= 0.0002 ZZZ= -0.9019 XYY= 4.0794 XXY= -0.0017 XXZ= 0.4494 XZZ= -11.0201 YZZ= -0.0016 YYZ= -2.8062 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9037 YYYY= -453.5165 ZZZZ= -374.8125 XXXY= 0.0067 XXXZ= -18.8605 YYYX= -0.0040 YYYZ= -0.0017 ZZZX= -10.3962 ZZZY= -0.0001 XXYY= -281.2236 XXZZ= -255.2267 YYZZ= -134.4992 XXYZ= 0.0001 YYXZ= -1.1859 ZZXY= 0.0000 N-N= 6.491463872471D+02 E-N=-2.463400578754D+03 KE= 4.958692864917D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C9H12O2|DR1615|28-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.5788503392 ,0.0005602031,0.1729814223|C,-0.7165995338,-0.6909927228,-0.8717833702 |C,-0.7162160864,0.6924074761,-0.8709456279|H,-2.8776248188,0.00003203 04,1.224942693|H,-0.3879170163,1.3473170293,-1.6664008171|H,-3.4674252 839,0.0011331293,-0.4830830704|O,-1.7801948882,1.1445645975,-0.0940194 863|O,-1.7807437319,-1.1435107231,-0.0953353462|H,-0.3886072519,-1.345 1568029,-1.667974426|C,1.1076254099,-1.3668231999,0.3574847605|H,0.970 0982255,-2.4457221589,0.3043397249|C,1.1078974178,1.3659595853,0.35899 98329|H,0.9706265741,2.4449490225,0.3070399593|C,2.1156071233,-0.77883 31389,-0.6080919064|H,1.9444083415,-1.1711049274,-1.6195878208|C,2.115 890224,0.7788211481,-0.6070953037|H,1.9450663948,1.1724268758,-1.61813 46527|C,0.7848206037,-0.7067588172,1.528876762|H,0.3178232561,-1.24679 82165,2.3486382195|C,0.7849537278,0.7046748572,1.5296725103|H,0.318037 6381,1.2438868588,2.3500234366|H,3.1131480007,1.1395061855,-0.31973570 84|H,3.1128090131,-1.1402342911,-0.3214337852||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.4905865|RMSD=7.857e-009|RMSF=1.744e-006|Dipole=0.0 624537,0.0002242,-0.4249367|Quadrupole=0.4516045,-1.7112756,1.2596711, 0.0006388,-2.1259407,-0.0013065|PG=C01 [X(C9H12O2)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 43 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:30:04 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5788503392,0.0005602031,0.1729814223 C,0,-0.7165995338,-0.6909927228,-0.8717833702 C,0,-0.7162160864,0.6924074761,-0.8709456279 H,0,-2.8776248188,0.0000320304,1.224942693 H,0,-0.3879170163,1.3473170293,-1.6664008171 H,0,-3.4674252839,0.0011331293,-0.4830830704 O,0,-1.7801948882,1.1445645975,-0.0940194863 O,0,-1.7807437319,-1.1435107231,-0.0953353462 H,0,-0.3886072519,-1.3451568029,-1.667974426 C,0,1.1076254099,-1.3668231999,0.3574847605 H,0,0.9700982255,-2.4457221589,0.3043397249 C,0,1.1078974178,1.3659595853,0.3589998329 H,0,0.9706265741,2.4449490225,0.3070399593 C,0,2.1156071233,-0.7788331389,-0.6080919064 H,0,1.9444083415,-1.1711049274,-1.6195878208 C,0,2.115890224,0.7788211481,-0.6070953037 H,0,1.9450663948,1.1724268758,-1.6181346527 C,0,0.7848206037,-0.7067588172,1.528876762 H,0,0.3178232561,-1.2467982165,2.3486382195 C,0,0.7849537278,0.7046748572,1.5296725103 H,0,0.3180376381,1.2438868588,2.3500234366 H,0,3.1131480007,1.1395061855,-0.3197357084 H,0,3.1128090131,-1.1402342911,-0.3214337852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3012 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3008 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5146 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 110.5843 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 109.5606 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 109.5612 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8915 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.89 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.2912 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 108.951 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 127.2493 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.046 calculate D2E/DX2 analytically ! ! A10 A(8,2,9) 116.4631 calculate D2E/DX2 analytically ! ! A11 A(8,2,10) 102.2658 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 88.5792 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 127.2467 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 108.9502 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.0548 calculate D2E/DX2 analytically ! ! A16 A(5,3,7) 116.4617 calculate D2E/DX2 analytically ! ! A17 A(5,3,12) 88.5813 calculate D2E/DX2 analytically ! ! A18 A(7,3,12) 102.2629 calculate D2E/DX2 analytically ! ! A19 A(1,7,3) 105.8357 calculate D2E/DX2 analytically ! ! A20 A(1,8,2) 105.836 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 99.4851 calculate D2E/DX2 analytically ! ! A22 A(2,10,14) 94.1865 calculate D2E/DX2 analytically ! ! A23 A(2,10,18) 97.3121 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 115.9489 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 119.0004 calculate D2E/DX2 analytically ! ! A26 A(14,10,18) 120.6704 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 99.4753 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 94.1959 calculate D2E/DX2 analytically ! ! A29 A(3,12,20) 97.3201 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 115.9486 calculate D2E/DX2 analytically ! ! A31 A(13,12,20) 119.0008 calculate D2E/DX2 analytically ! ! A32 A(16,12,20) 120.6669 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 110.1648 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 112.8252 calculate D2E/DX2 analytically ! ! A35 A(10,14,23) 108.0586 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 110.9635 calculate D2E/DX2 analytically ! ! A37 A(15,14,23) 105.3234 calculate D2E/DX2 analytically ! ! A38 A(16,14,23) 109.1836 calculate D2E/DX2 analytically ! ! A39 A(12,16,14) 112.8258 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 110.1651 calculate D2E/DX2 analytically ! ! A41 A(12,16,22) 108.0574 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 110.9623 calculate D2E/DX2 analytically ! ! A43 A(14,16,22) 109.1844 calculate D2E/DX2 analytically ! ! A44 A(17,16,22) 105.3242 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 120.1305 calculate D2E/DX2 analytically ! ! A46 A(10,18,20) 118.5422 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 119.7619 calculate D2E/DX2 analytically ! ! A48 A(12,20,18) 118.5402 calculate D2E/DX2 analytically ! ! A49 A(12,20,21) 120.1315 calculate D2E/DX2 analytically ! ! A50 A(18,20,21) 119.7624 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,3) 136.1496 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,3) -102.1584 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,3) 17.2849 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) -136.1521 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) 102.1565 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) -17.2877 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) -148.5346 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,7) -0.0046 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,12) 109.8864 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,5) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,7) 148.5349 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -101.574 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,5) 101.5749 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,7) -109.8951 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,12) -0.004 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) 10.7369 calculate D2E/DX2 analytically ! ! D17 D(9,2,8,1) -141.613 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) 123.8054 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 178.2302 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,14) -64.5728 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,18) 57.0987 calculate D2E/DX2 analytically ! ! D22 D(8,2,10,11) 63.7564 calculate D2E/DX2 analytically ! ! D23 D(8,2,10,14) -179.0466 calculate D2E/DX2 analytically ! ! D24 D(8,2,10,18) -57.375 calculate D2E/DX2 analytically ! ! D25 D(9,2,10,11) -53.0372 calculate D2E/DX2 analytically ! ! D26 D(9,2,10,14) 64.1597 calculate D2E/DX2 analytically ! ! D27 D(9,2,10,18) -174.1687 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,1) -10.7295 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,1) 141.6116 calculate D2E/DX2 analytically ! ! D30 D(12,3,7,1) -123.8063 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) -178.2249 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) 64.578 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,20) -57.0932 calculate D2E/DX2 analytically ! ! D34 D(5,3,12,13) 53.0426 calculate D2E/DX2 analytically ! ! D35 D(5,3,12,16) -64.1545 calculate D2E/DX2 analytically ! ! D36 D(5,3,12,20) 174.1743 calculate D2E/DX2 analytically ! ! D37 D(7,3,12,13) -63.7499 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,16) 179.053 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,20) 57.3818 calculate D2E/DX2 analytically ! ! D40 D(2,10,14,15) -55.0891 calculate D2E/DX2 analytically ! ! D41 D(2,10,14,16) 69.527 calculate D2E/DX2 analytically ! ! D42 D(2,10,14,23) -169.6616 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,15) 47.5834 calculate D2E/DX2 analytically ! ! D44 D(11,10,14,16) 172.1995 calculate D2E/DX2 analytically ! ! D45 D(11,10,14,23) -66.9892 calculate D2E/DX2 analytically ! ! D46 D(18,10,14,15) -156.1458 calculate D2E/DX2 analytically ! ! D47 D(18,10,14,16) -31.5296 calculate D2E/DX2 analytically ! ! D48 D(18,10,14,23) 89.2817 calculate D2E/DX2 analytically ! ! D49 D(2,10,18,19) 99.683 calculate D2E/DX2 analytically ! ! D50 D(2,10,18,20) -66.0201 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,19) -5.4517 calculate D2E/DX2 analytically ! ! D52 D(11,10,18,20) -171.1547 calculate D2E/DX2 analytically ! ! D53 D(14,10,18,19) -161.0131 calculate D2E/DX2 analytically ! ! D54 D(14,10,18,20) 33.2838 calculate D2E/DX2 analytically ! ! D55 D(3,12,16,14) -69.5203 calculate D2E/DX2 analytically ! ! D56 D(3,12,16,17) 55.0949 calculate D2E/DX2 analytically ! ! D57 D(3,12,16,22) 169.6679 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,14) -172.1865 calculate D2E/DX2 analytically ! ! D59 D(13,12,16,17) -47.5713 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,22) 67.0016 calculate D2E/DX2 analytically ! ! D61 D(20,12,16,14) 31.551 calculate D2E/DX2 analytically ! ! D62 D(20,12,16,17) 156.1662 calculate D2E/DX2 analytically ! ! D63 D(20,12,16,22) -89.2609 calculate D2E/DX2 analytically ! ! D64 D(3,12,20,18) 66.0292 calculate D2E/DX2 analytically ! ! D65 D(3,12,20,21) -99.6725 calculate D2E/DX2 analytically ! ! D66 D(13,12,20,18) 171.1573 calculate D2E/DX2 analytically ! ! D67 D(13,12,20,21) 5.4556 calculate D2E/DX2 analytically ! ! D68 D(16,12,20,18) -33.2901 calculate D2E/DX2 analytically ! ! D69 D(16,12,20,21) 161.0082 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) -0.0133 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) -124.1916 calculate D2E/DX2 analytically ! ! D72 D(10,14,16,22) 120.1536 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,12) 124.1651 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,17) -0.0132 calculate D2E/DX2 analytically ! ! D75 D(15,14,16,22) -115.6679 calculate D2E/DX2 analytically ! ! D76 D(23,14,16,12) -120.1808 calculate D2E/DX2 analytically ! ! D77 D(23,14,16,17) 115.6409 calculate D2E/DX2 analytically ! ! D78 D(23,14,16,22) -0.0139 calculate D2E/DX2 analytically ! ! D79 D(10,18,20,12) -0.0003 calculate D2E/DX2 analytically ! ! D80 D(10,18,20,21) 165.7554 calculate D2E/DX2 analytically ! ! D81 D(19,18,20,12) -165.7574 calculate D2E/DX2 analytically ! ! D82 D(19,18,20,21) -0.0017 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 -2.578850 0.000560 0.172981 2 6 0 -0.716600 -0.690993 -0.871783 3 6 0 -0.716216 0.692407 -0.870946 4 1 0 -2.877625 0.000032 1.224943 5 1 0 -0.387917 1.347317 -1.666401 6 1 0 -3.467425 0.001133 -0.483083 7 8 0 -1.780195 1.144565 -0.094019 8 8 0 -1.780744 -1.143511 -0.095335 9 1 0 -0.388607 -1.345157 -1.667974 10 6 0 1.107625 -1.366823 0.357485 11 1 0 0.970098 -2.445722 0.304340 12 6 0 1.107897 1.365960 0.359000 13 1 0 0.970627 2.444949 0.307040 14 6 0 2.115607 -0.778833 -0.608092 15 1 0 1.944408 -1.171105 -1.619588 16 6 0 2.115890 0.778821 -0.607095 17 1 0 1.945066 1.172427 -1.618135 18 6 0 0.784821 -0.706759 1.528877 19 1 0 0.317823 -1.246798 2.348638 20 6 0 0.784954 0.704675 1.529673 21 1 0 0.318038 1.243887 2.350023 22 1 0 3.113148 1.139506 -0.319736 23 1 0 3.112809 -1.140234 -0.321434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244495 0.000000 3 C 2.244514 1.383401 0.000000 4 H 1.093567 3.089305 3.089307 0.000000 5 H 3.161846 2.212274 1.081405 4.046442 0.000000 6 H 1.104530 2.863070 2.863119 1.806991 3.563120 7 O 1.420523 2.259518 1.392879 2.062515 2.109960 8 O 1.420516 1.392856 2.259510 2.062516 3.257673 9 H 3.161841 1.081402 2.212295 4.046444 2.692474 10 C 3.936227 2.301227 3.012618 4.301511 3.701259 11 H 4.312376 2.703200 3.751374 4.651257 4.484994 12 C 3.935864 3.012419 2.300832 4.301163 2.517947 13 H 4.311820 3.751065 2.702682 4.650721 2.635319 14 C 4.822392 2.845812 3.202009 5.375780 3.450821 15 H 5.004595 2.805474 3.333477 5.719696 3.432839 16 C 4.822323 3.202095 2.845683 5.375692 2.777475 17 H 5.004717 3.333742 2.805554 5.719786 2.340027 18 C 3.695001 2.831551 3.157519 3.742384 3.975467 19 H 3.831462 3.427837 3.898138 3.609455 4.831981 20 C 3.694803 3.157458 2.831365 3.742174 3.464607 21 H 3.831101 3.897983 3.427601 3.609050 4.079306 22 H 5.825703 4.280473 3.894581 6.290770 3.756880 23 H 5.825877 3.894749 4.280417 6.291008 4.500215 6 7 8 9 10 6 H 0.000000 7 O 2.074983 0.000000 8 O 2.074958 2.288076 0.000000 9 H 3.563086 3.257693 2.109952 0.000000 10 C 4.848603 3.853626 2.932165 2.518267 0.000000 11 H 5.128231 4.540150 3.069630 2.635782 1.088927 12 C 4.848240 2.931778 3.853324 3.701122 2.732783 13 H 5.127654 3.069017 4.539712 4.484763 3.814567 14 C 5.638637 4.375043 3.946829 2.777618 1.514628 15 H 5.652763 4.643528 4.025030 2.339999 2.155766 16 C 5.638580 3.946707 4.375044 3.450979 2.559454 17 H 5.652905 4.025081 4.643721 3.433183 3.324480 18 C 4.757172 3.555347 3.067725 3.464728 1.382768 19 H 4.889180 4.010844 3.222989 4.079448 2.145434 20 C 4.756983 3.067551 3.555171 3.975425 2.401925 21 H 4.888830 3.222699 4.010527 4.831853 3.377790 22 H 6.680308 4.898549 5.404877 4.500399 3.280615 23 H 6.680444 5.404952 4.898774 3.757004 2.129092 11 12 13 14 15 11 H 0.000000 12 C 3.814563 0.000000 13 H 4.890672 1.088927 0.000000 14 C 2.218838 2.559469 3.541358 0.000000 15 H 2.505080 3.324343 4.211412 1.098322 0.000000 16 C 3.541360 1.514636 2.218841 1.557655 2.203806 17 H 4.211588 2.155775 2.505024 2.203789 2.343532 18 C 2.134903 2.401906 3.385361 2.518496 3.387195 19 H 2.458056 3.377778 4.268873 3.491886 4.289327 20 C 3.385369 1.382774 2.134914 2.922580 3.844571 21 H 4.268866 2.145450 2.458090 4.009127 4.922914 22 H 4.223268 2.129083 2.586006 2.181344 2.897325 23 H 2.585943 3.280803 4.223442 1.098724 1.746802 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 C 2.922511 3.844631 0.000000 19 H 4.009057 4.922993 1.087078 0.000000 20 C 2.518465 3.387232 1.411434 2.167294 0.000000 21 H 3.491864 4.289360 2.167299 2.490685 1.087077 22 H 1.098723 1.746808 3.499596 4.541862 3.004975 23 H 2.181335 2.897146 3.005176 3.866857 3.499885 21 22 23 21 H 0.000000 22 H 3.866672 0.000000 23 H 4.542187 2.279741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587550 -0.000078 0.207423 2 6 0 -0.755821 -0.691667 -0.889952 3 6 0 -0.755792 0.691733 -0.889801 4 1 0 -2.856050 -0.000162 1.267516 5 1 0 -0.450606 1.346333 -1.694659 6 1 0 -3.494565 -0.000060 -0.422903 7 8 0 -1.797188 1.144000 -0.082918 8 8 0 -1.797150 -1.144075 -0.083101 9 1 0 -0.450606 -1.346141 -1.694898 10 6 0 1.103072 -1.366416 0.286853 11 1 0 0.964373 -2.445377 0.238199 12 6 0 1.102642 1.366367 0.287026 13 1 0 0.963644 2.445295 0.238495 14 6 0 2.082804 -0.778644 -0.707505 15 1 0 1.882790 -1.171461 -1.713487 16 6 0 2.082690 0.779011 -0.707277 17 1 0 1.882850 1.172071 -1.713197 18 6 0 0.813795 -0.705855 1.466694 19 1 0 0.370634 -1.245608 2.299768 20 6 0 0.813566 0.705579 1.466797 21 1 0 0.370208 1.245077 2.299931 22 1 0 3.087676 1.140096 -0.448796 23 1 0 3.087911 -1.139645 -0.449371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534521 0.9990516 0.9274250 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 649.1463872471 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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\endo_TS_opt_b3lyp_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 6.57D+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 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.94D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 404 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81301 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80346 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653410 -0.062516 -0.062516 0.370049 0.005511 0.344919 2 C -0.062516 4.925819 0.511378 0.005087 -0.045550 0.005053 3 C -0.062516 0.511378 4.925870 0.005086 0.363409 0.005053 4 H 0.370049 0.005087 0.005086 0.603049 -0.000316 -0.067639 5 H 0.005511 -0.045550 0.363409 -0.000316 0.566964 0.000722 6 H 0.344919 0.005053 0.005053 -0.067639 0.000722 0.685968 7 O 0.265672 -0.040899 0.232639 -0.034077 -0.034866 -0.050476 8 O 0.265672 0.232655 -0.040899 -0.034075 0.002095 -0.050477 9 H 0.005511 0.363411 -0.045555 -0.000316 -0.000242 0.000722 10 C 0.001061 0.108664 -0.005093 0.000223 0.001566 -0.000104 11 H -0.000074 -0.008920 0.000944 0.000003 -0.000045 0.000000 12 C 0.001062 -0.005101 0.108695 0.000223 -0.025398 -0.000105 13 H -0.000074 0.000945 -0.008931 0.000003 0.000006 0.000000 14 C 0.000003 -0.016319 -0.008675 -0.000003 0.000177 0.000003 15 H -0.000011 -0.005289 0.000464 -0.000001 -0.000511 0.000001 16 C 0.000003 -0.008678 -0.016343 -0.000003 -0.002065 0.000003 17 H -0.000011 0.000464 -0.005287 -0.000001 0.007913 0.000001 18 C 0.002093 -0.014266 -0.027132 -0.000026 0.001155 0.000173 19 H 0.000109 0.000047 0.000247 0.000087 0.000012 0.000002 20 C 0.002094 -0.027145 -0.014292 -0.000027 -0.000241 0.000173 21 H 0.000109 0.000247 0.000046 0.000088 -0.000105 0.000002 22 H 0.000000 0.000388 0.002107 0.000000 -0.000275 0.000000 23 H 0.000000 0.002106 0.000388 0.000000 0.000014 0.000000 7 8 9 10 11 12 1 C 0.265672 0.265672 0.005511 0.001061 -0.000074 0.001062 2 C -0.040899 0.232655 0.363411 0.108664 -0.008920 -0.005101 3 C 0.232639 -0.040899 -0.045555 -0.005093 0.000944 0.108695 4 H -0.034077 -0.034075 -0.000316 0.000223 0.000003 0.000223 5 H -0.034866 0.002095 -0.000242 0.001566 -0.000045 -0.025398 6 H -0.050476 -0.050477 0.000722 -0.000104 0.000000 -0.000105 7 O 8.198902 -0.046022 0.002095 -0.000062 -0.000014 -0.020452 8 O -0.046022 8.198849 -0.034867 -0.020434 0.000694 -0.000064 9 H 0.002095 -0.034867 0.566949 -0.025378 0.000008 0.001567 10 C -0.000062 -0.020434 -0.025378 4.996711 0.361729 -0.023077 11 H -0.000014 0.000694 0.000008 0.361729 0.610156 0.000197 12 C -0.020452 -0.000064 0.001567 -0.023077 0.000197 4.996793 13 H 0.000695 -0.000014 -0.000045 0.000197 -0.000003 0.361727 14 C 0.000172 0.000366 -0.002067 0.371249 -0.053192 -0.035088 15 H -0.000004 0.000142 0.007912 -0.037708 -0.001211 0.001628 16 C 0.000367 0.000172 0.000178 -0.035094 0.005215 0.371228 17 H 0.000142 -0.000004 -0.000510 0.001630 -0.000165 -0.037708 18 C 0.002492 0.001625 -0.000242 0.567577 -0.038391 -0.040451 19 H -0.000013 0.000454 -0.000105 -0.049076 -0.007911 0.005863 20 C 0.001625 0.002497 0.001156 -0.040453 0.007059 0.567540 21 H 0.000455 -0.000013 0.000012 0.005862 -0.000146 -0.049076 22 H -0.000024 -0.000001 0.000014 0.002204 -0.000109 -0.034288 23 H -0.000001 -0.000024 -0.000275 -0.034291 -0.000542 0.002207 13 14 15 16 17 18 1 C -0.000074 0.000003 -0.000011 0.000003 -0.000011 0.002093 2 C 0.000945 -0.016319 -0.005289 -0.008678 0.000464 -0.014266 3 C -0.008931 -0.008675 0.000464 -0.016343 -0.005287 -0.027132 4 H 0.000003 -0.000003 -0.000001 -0.000003 -0.000001 -0.000026 5 H 0.000006 0.000177 -0.000511 -0.002065 0.007913 0.001155 6 H 0.000000 0.000003 0.000001 0.000003 0.000001 0.000173 7 O 0.000695 0.000172 -0.000004 0.000367 0.000142 0.002492 8 O -0.000014 0.000366 0.000142 0.000172 -0.000004 0.001625 9 H -0.000045 -0.002067 0.007912 0.000178 -0.000510 -0.000242 10 C 0.000197 0.371249 -0.037708 -0.035094 0.001630 0.567577 11 H -0.000003 -0.053192 -0.001211 0.005215 -0.000165 -0.038391 12 C 0.361727 -0.035088 0.001628 0.371228 -0.037708 -0.040451 13 H 0.610152 0.005215 -0.000165 -0.053190 -0.001212 0.007059 14 C 0.005215 5.075067 0.356909 0.329147 -0.028746 -0.024797 15 H -0.000165 0.356909 0.625249 -0.028743 -0.011487 0.003489 16 C -0.053190 0.329147 -0.028743 5.075096 0.356912 -0.030115 17 H -0.001212 -0.028746 -0.011487 0.356912 0.625241 0.000899 18 C 0.007059 -0.024797 0.003489 -0.030115 0.000899 4.863694 19 H -0.000146 0.005622 -0.000185 -0.000116 0.000016 0.366953 20 C -0.038390 -0.030119 0.000899 -0.024795 0.003490 0.513843 21 H -0.007911 -0.000116 0.000016 0.005622 -0.000185 -0.050068 22 H -0.000542 -0.035153 0.004712 0.368643 -0.043447 0.001828 23 H -0.000109 0.368644 -0.043451 -0.035156 0.004711 -0.005805 19 20 21 22 23 1 C 0.000109 0.002094 0.000109 0.000000 0.000000 2 C 0.000047 -0.027145 0.000247 0.000388 0.002106 3 C 0.000247 -0.014292 0.000046 0.002107 0.000388 4 H 0.000087 -0.000027 0.000088 0.000000 0.000000 5 H 0.000012 -0.000241 -0.000105 -0.000275 0.000014 6 H 0.000002 0.000173 0.000002 0.000000 0.000000 7 O -0.000013 0.001625 0.000455 -0.000024 -0.000001 8 O 0.000454 0.002497 -0.000013 -0.000001 -0.000024 9 H -0.000105 0.001156 0.000012 0.000014 -0.000275 10 C -0.049076 -0.040453 0.005862 0.002204 -0.034291 11 H -0.007911 0.007059 -0.000146 -0.000109 -0.000542 12 C 0.005863 0.567540 -0.049076 -0.034288 0.002207 13 H -0.000146 -0.038390 -0.007911 -0.000542 -0.000109 14 C 0.005622 -0.030119 -0.000116 -0.035153 0.368644 15 H -0.000185 0.000899 0.000016 0.004712 -0.043451 16 C -0.000116 -0.024795 0.005622 0.368643 -0.035156 17 H 0.000016 0.003490 -0.000185 -0.043447 0.004711 18 C 0.366953 0.513843 -0.050068 0.001828 -0.005805 19 H 0.612035 -0.050071 -0.007056 -0.000002 -0.000064 20 C -0.050071 4.863768 0.366956 -0.005808 0.001826 21 H -0.007056 0.366956 0.612028 -0.000064 -0.000002 22 H -0.000002 -0.005808 -0.000064 0.601465 -0.010680 23 H -0.000064 0.001826 -0.000002 -0.010680 0.601477 Mulliken charges: 1 1 C 0.207919 2 C 0.078420 3 C 0.078395 4 H 0.152583 5 H 0.160069 6 H 0.126008 7 O -0.478346 8 O -0.478327 9 H 0.160066 10 C -0.147902 11 H 0.124719 12 C -0.147922 13 H 0.124731 14 C -0.278301 15 H 0.127347 16 C -0.278288 17 H 0.127345 18 C -0.101586 19 H 0.123299 20 C -0.101586 21 H 0.123301 22 H 0.149030 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486510 2 C 0.238486 3 C 0.238463 7 O -0.478346 8 O -0.478327 10 C -0.023183 12 C -0.023190 14 C -0.001928 16 C -0.001913 18 C 0.021713 20 C 0.021715 APT charges: 1 1 C 0.812953 2 C 0.311556 3 C 0.311508 4 H -0.052729 5 H 0.010283 6 H -0.128401 7 O -0.647118 8 O -0.647148 9 H 0.010265 10 C 0.096337 11 H -0.023354 12 C 0.096392 13 H -0.023338 14 C 0.094286 15 H -0.045911 16 C 0.094282 17 H -0.045912 18 C -0.067987 19 H 0.007984 20 C -0.068111 21 H 0.007990 22 H -0.051913 23 H -0.051915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631823 2 C 0.321821 3 C 0.321791 7 O -0.647118 8 O -0.647148 10 C 0.072983 12 C 0.073054 14 C -0.003539 16 C -0.003543 18 C -0.060003 20 C -0.060121 Electronic spatial extent (au): = 1485.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0002 XZ= -2.8236 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8573 XY= 0.0002 XZ= -2.8236 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7719 YYY= 0.0002 ZZZ= -0.9019 XYY= 4.0794 XXY= -0.0017 XXZ= 0.4494 XZZ= -11.0200 YZZ= -0.0016 YYZ= -2.8062 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9035 YYYY= -453.5165 ZZZZ= -374.8124 XXXY= 0.0067 XXXZ= -18.8605 YYYX= -0.0040 YYYZ= -0.0017 ZZZX= -10.3962 ZZZY= -0.0001 XXYY= -281.2236 XXZZ= -255.2267 YYZZ= -134.4992 XXYZ= 0.0001 YYXZ= -1.1859 ZZXY= -0.0001 N-N= 6.491463872471D+02 E-N=-2.463400588641D+03 KE= 4.958692889896D+02 Exact polarizability: 113.356 -0.002 96.187 1.771 0.001 95.221 Approx polarizability: 162.476 -0.004 175.999 16.890 0.007 166.124 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 --- -520.9314 -6.4512 -4.6529 -4.5920 -0.0009 -0.0004 Low frequencies --- 0.0004 65.8847 111.2135 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1834863 6.7636224 5.4469819 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 -- -520.9314 65.8743 111.2129 Red. masses -- 7.0569 3.4200 2.2878 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5110 0.3412 1.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 0.24 2 6 0.28 -0.10 0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 -0.01 0.00 -0.26 0.00 0.55 0.00 0.35 5 1 -0.21 -0.16 -0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 6 1 0.01 0.00 0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 7 8 0.01 0.00 -0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 8 8 0.01 0.00 -0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 9 1 -0.21 0.16 -0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 10 6 -0.28 0.09 -0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 11 1 -0.13 0.06 -0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 12 6 -0.28 -0.09 -0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 13 1 -0.13 -0.06 -0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 14 6 0.00 0.00 -0.01 0.02 -0.07 0.11 0.02 0.00 0.04 15 1 0.11 0.01 -0.03 0.20 -0.21 0.13 0.06 0.00 0.03 16 6 0.00 0.00 -0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 17 1 0.11 -0.01 -0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 18 6 -0.01 0.06 0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 19 1 0.20 0.00 0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 20 6 -0.01 -0.06 0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 21 1 0.20 0.00 0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 22 1 -0.06 0.02 0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 23 1 -0.06 -0.02 0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8399 162.6125 167.6820 Red. masses -- 4.4016 2.6035 4.6553 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.06 0.00 -0.01 2 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 -0.03 0.00 -0.05 3 6 0.07 0.05 0.07 0.04 -0.04 0.03 -0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.21 0.00 -0.08 5 1 0.00 0.04 0.03 0.00 -0.04 0.01 -0.13 0.02 -0.07 6 1 0.00 0.17 0.00 0.00 0.11 0.00 0.23 0.00 -0.26 7 8 0.06 0.05 0.10 0.09 -0.05 0.12 0.14 -0.02 0.20 8 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 0.14 0.02 0.20 9 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 -0.13 -0.02 -0.07 10 6 0.24 -0.10 0.12 0.03 0.02 0.06 -0.03 0.00 -0.08 11 1 0.32 -0.11 0.16 0.05 0.02 0.13 -0.03 0.00 -0.10 12 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 -0.03 0.00 -0.08 13 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 -0.03 0.00 -0.10 14 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 0.08 0.00 0.03 15 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 0.18 0.00 0.01 16 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 0.08 0.00 0.03 17 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 0.18 0.00 0.01 18 6 0.08 -0.04 0.04 0.04 0.09 0.03 -0.22 0.00 -0.13 19 1 0.13 -0.04 0.07 0.09 0.10 0.07 -0.37 0.00 -0.21 20 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 -0.22 0.00 -0.13 21 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 -0.37 0.00 -0.21 22 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 0.05 0.00 0.14 23 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5583 264.5689 391.1537 Red. masses -- 4.1728 4.1077 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 -0.03 -0.03 0.00 0.01 2 6 -0.08 -0.18 0.03 0.08 0.01 -0.07 0.11 0.00 0.17 3 6 0.08 -0.18 -0.03 0.08 -0.01 -0.07 0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 -0.05 0.02 0.00 0.03 5 1 0.15 -0.25 -0.05 0.13 0.03 -0.02 0.16 -0.03 0.17 6 1 0.00 0.27 0.00 0.18 0.00 -0.08 -0.08 0.00 0.07 7 8 0.20 -0.05 0.04 0.16 0.00 0.00 -0.05 0.01 -0.04 8 8 -0.20 -0.05 -0.04 0.16 0.00 0.00 -0.05 -0.01 -0.04 9 1 -0.15 -0.25 0.05 0.13 -0.03 -0.02 0.16 0.03 0.17 10 6 -0.07 0.06 -0.07 -0.05 -0.01 0.09 0.14 -0.01 0.04 11 1 -0.01 0.05 -0.13 -0.06 -0.01 0.11 0.25 -0.03 0.08 12 6 0.07 0.06 0.07 -0.05 0.01 0.09 0.14 0.01 0.04 13 1 0.01 0.05 0.13 -0.06 0.01 0.11 0.25 0.03 0.08 14 6 0.05 0.12 0.06 -0.24 0.00 -0.07 0.01 0.01 -0.10 15 1 0.28 0.05 0.04 -0.43 0.00 -0.03 -0.19 0.01 -0.06 16 6 -0.05 0.12 -0.06 -0.24 0.00 -0.07 0.01 -0.01 -0.10 17 1 -0.28 0.05 -0.04 -0.43 0.00 -0.03 -0.19 -0.01 -0.06 18 6 -0.05 -0.01 -0.03 -0.05 -0.01 0.08 -0.16 0.01 -0.05 19 1 -0.08 -0.02 -0.06 -0.01 -0.01 0.10 -0.33 -0.02 -0.16 20 6 0.05 -0.01 0.03 -0.05 0.01 0.08 -0.16 -0.01 -0.05 21 1 0.08 -0.02 0.06 -0.01 0.01 0.10 -0.33 0.02 -0.16 22 1 -0.02 0.21 -0.29 -0.18 -0.01 -0.29 0.05 0.02 -0.30 23 1 0.02 0.21 0.29 -0.18 0.01 -0.29 0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5310 549.2872 582.5833 Red. masses -- 3.2824 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0246 0.0082 1.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 2 6 0.12 0.01 0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 3 6 -0.12 0.01 -0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 4 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 5 1 -0.05 0.05 -0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 6 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 7 8 0.03 0.01 0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 8 8 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 9 1 0.05 0.05 0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 10 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 11 1 0.04 0.00 0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 12 6 0.09 0.02 0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 13 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 14 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 0.03 0.01 0.00 15 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 16 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 17 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 18 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 19 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 20 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 21 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 0.28 -0.01 0.09 22 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 23 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3798 700.9939 744.6177 Red. masses -- 5.4915 1.1697 6.5783 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4049 19.8470 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 2 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 3 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 4 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 5 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 6 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 7 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 9 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 10 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 11 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 12 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 13 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 14 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 15 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 16 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 18 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 19 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 20 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 21 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 22 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 23 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 16 17 18 A A A Frequencies -- 781.1987 817.5856 818.3815 Red. masses -- 1.1467 1.6039 1.5528 Frc consts -- 0.4123 0.6317 0.6127 IR Inten -- 15.4338 0.9098 26.6459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 5 1 0.38 0.18 0.33 -0.01 0.02 -0.05 0.40 0.20 0.48 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 7 8 0.00 -0.01 0.00 0.03 -0.04 -0.02 0.01 0.03 -0.01 8 8 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.01 0.03 0.01 9 1 0.38 -0.18 0.34 0.01 0.02 0.05 -0.40 0.20 -0.48 10 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 11 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 12 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 13 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 14 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 15 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 16 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 17 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 18 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 19 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 20 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 21 1 0.27 0.08 0.09 0.28 0.01 0.07 0.14 0.05 0.00 22 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 23 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.6016 849.3915 866.8183 Red. masses -- 1.9906 1.6202 3.8469 Frc consts -- 0.8228 0.6887 1.7030 IR Inten -- 0.6367 1.7936 11.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 6 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 9 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 10 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 11 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 12 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 13 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 14 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 15 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 16 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 17 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 18 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 19 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 20 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 21 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 22 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 23 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8597 961.4601 961.7323 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6568 0.1783 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.05 0.03 0.06 -0.08 -0.16 -0.12 0.04 0.01 -0.01 6 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 9 1 -0.05 0.03 -0.06 -0.09 0.16 -0.12 -0.03 0.00 0.01 10 6 0.08 0.13 -0.03 0.08 0.00 0.01 -0.02 -0.10 0.00 11 1 0.26 0.11 -0.08 -0.40 0.08 -0.35 0.05 -0.11 0.12 12 6 -0.08 0.13 0.03 0.08 0.00 0.01 0.01 -0.10 0.00 13 1 -0.26 0.11 0.08 -0.40 -0.08 -0.35 -0.04 -0.11 -0.10 14 6 -0.10 -0.04 0.11 -0.02 0.04 0.01 -0.07 0.04 0.01 15 1 -0.21 -0.25 0.21 0.01 -0.03 0.03 0.09 0.06 -0.03 16 6 0.10 -0.04 -0.11 -0.02 -0.03 0.01 0.07 0.04 -0.01 17 1 0.21 -0.25 -0.21 0.01 0.03 0.03 -0.09 0.06 0.03 18 6 0.02 -0.04 -0.05 -0.05 -0.02 -0.01 0.13 0.04 -0.03 19 1 -0.10 -0.23 -0.24 0.31 -0.09 0.13 -0.54 0.12 -0.32 20 6 -0.02 -0.04 0.05 -0.06 0.02 -0.01 -0.12 0.04 0.03 21 1 0.10 -0.23 0.24 0.32 0.09 0.14 0.53 0.12 0.32 22 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 0.08 0.08 -0.11 23 1 -0.16 -0.21 0.12 0.02 0.15 0.01 -0.08 0.07 0.11 25 26 27 A A A Frequencies -- 972.1241 1008.1373 1016.8890 Red. masses -- 3.5434 1.7772 5.8223 Frc consts -- 1.9730 1.0642 3.5473 IR Inten -- 62.0308 6.3559 2.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 2 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 3 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 5 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 6 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 7 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 8 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 9 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 10 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 11 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 12 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 13 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 14 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 15 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 16 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 17 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 18 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 19 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 20 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 21 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 22 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 23 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 28 29 30 A A A Frequencies -- 1024.9534 1051.8541 1072.3346 Red. masses -- 2.8536 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6118 5.3942 82.6183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 -0.01 2 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 3 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 4 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 5 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 6 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 7 8 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 8 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 9 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 10 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 11 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 12 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 0.04 0.01 0.01 13 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 14 6 0.03 0.15 -0.05 0.10 0.01 0.14 -0.01 0.01 0.01 15 1 0.18 0.30 -0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 16 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 17 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 18 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 19 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 0.03 0.10 0.05 20 6 -0.01 0.12 0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 21 1 -0.17 0.11 0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 22 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 23 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1941 1111.3775 1163.9708 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4126 4.7877 9.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 2 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 3 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 5 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 6 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 7 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 8 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 9 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 10 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 11 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 12 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 13 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 14 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 15 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 16 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 18 6 -0.01 0.00 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 19 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 20 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 21 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 22 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 23 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6576 1191.3272 1198.8390 Red. masses -- 1.1793 1.1627 1.9769 Frc consts -- 0.9801 0.9723 1.6740 IR Inten -- 65.3905 0.0073 235.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 3 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 4 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 5 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 6 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 7 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 8 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 9 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 10 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 11 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 12 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 13 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 14 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 16 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 18 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 19 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 20 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 21 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 22 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 23 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 37 38 39 A A A Frequencies -- 1212.5909 1233.9289 1290.5977 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8158 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 4 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 6 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 7 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 8 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 10 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 14 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 15 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 21 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 22 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0061 1324.0215 1370.2924 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5257 9.8556 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 -0.06 0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 -0.46 -0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 6 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.36 -0.46 0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 11 1 0.00 0.00 0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 12 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 13 1 0.00 0.00 -0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 14 6 0.00 0.00 0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 15 1 0.00 0.07 -0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 16 6 0.00 0.00 -0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 17 1 0.00 0.07 0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 18 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 19 1 0.00 0.01 0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 20 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 21 1 0.00 0.01 -0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 22 1 0.02 -0.06 -0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 23 1 -0.02 -0.07 0.03 -0.13 -0.27 0.13 -0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1408 1459.6277 1461.2494 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7882 5.4393 58.7392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 5 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 6 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 7 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 8 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 9 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 10 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 11 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 12 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 13 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 14 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 16 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 17 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 18 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 19 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 20 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 21 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 22 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 23 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5659 1518.1587 1539.0049 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6976 0.8050 9.8814 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 0.01 0.00 -0.01 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 5 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 6 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 10 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 11 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 12 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 13 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 14 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 15 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 16 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 17 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 18 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 19 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 20 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 21 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 22 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 23 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9718 1573.4551 1613.1477 Red. masses -- 2.6900 1.2354 3.8025 Frc consts -- 3.9015 1.8021 5.8300 IR Inten -- 18.6431 1.1854 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 5 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 6 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 7 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 10 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 11 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 12 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 13 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 14 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 15 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 16 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 17 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 18 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.22 19 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 20 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 21 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 22 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 23 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.6970 3016.5027 3032.3305 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6935 36.2156 76.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 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 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.03 -0.03 -0.02 15 1 0.00 0.00 -0.01 0.09 0.13 0.36 0.10 0.16 0.42 16 6 0.00 0.00 0.00 -0.04 -0.03 0.02 0.03 0.03 -0.02 17 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 0.10 -0.15 0.42 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.53 0.18 0.15 -0.49 -0.16 -0.14 23 1 0.01 0.00 0.00 -0.53 0.18 -0.15 -0.49 0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4200 3058.2867 3111.5165 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7201 54.7717 40.9652 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 0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.20 0.54 0.10 0.19 0.49 0.00 0.00 0.00 16 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.36 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 23 1 0.36 -0.13 0.09 0.42 -0.15 0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3566 3163.3340 3182.8093 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0063 2.4061 29.6833 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 11 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 12 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 13 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 18 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 19 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 21 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6413 3240.2290 3259.6115 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2837 0.3589 8.2299 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 -0.02 0.04 0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 0.21 -0.43 -0.51 -0.20 0.44 0.51 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.872781806.454361945.97001 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00002 Z 0.02683 0.00002 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): 1.95345 0.99905 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.0 (Joules/Mol) 121.38791 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 160.01 189.69 233.96 241.26 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.21 859.50 1008.57 1071.34 1123.97 1176.32 1177.47 1205.12 1222.08 1247.16 1332.10 1383.32 1383.72 1398.67 1450.48 1463.07 1474.68 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.86 1744.65 1775.35 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.41 4340.07 4362.84 4364.41 4400.19 4476.77 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 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= 0.158438 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= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 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 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132929D-72 -72.876381 -167.804069 Total V=0 0.126319D+17 16.101467 37.074999 Vib (Bot) 0.279515D-86 -86.553595 -199.297017 Vib (Bot) 1 0.313256D+01 0.495899 1.141849 Vib (Bot) 2 0.184114D+01 0.265087 0.610386 Vib (Bot) 3 0.154559D+01 0.189095 0.435407 Vib (Bot) 4 0.124223D+01 0.094202 0.216908 Vib (Bot) 5 0.120274D+01 0.080171 0.184601 Vib (Bot) 6 0.845968D+00 -0.072646 -0.167273 Vib (Bot) 7 0.732483D+00 -0.135203 -0.311315 Vib (Bot) 8 0.458599D+00 -0.338567 -0.779579 Vib (Bot) 9 0.303862D+00 -0.517324 -1.191183 Vib (Bot) 10 0.285898D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343672 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265616D+03 2.424254 5.582051 Vib (V=0) 1 0.367221D+01 0.564927 1.300793 Vib (V=0) 2 0.240783D+01 0.381625 0.878725 Vib (V=0) 3 0.212446D+01 0.327248 0.753515 Vib (V=0) 4 0.183908D+01 0.264600 0.609265 Vib (V=0) 5 0.180253D+01 0.255882 0.589190 Vib (V=0) 6 0.148268D+01 0.171048 0.393852 Vib (V=0) 7 0.138687D+01 0.142034 0.327046 Vib (V=0) 8 0.117846D+01 0.071316 0.164212 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 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 0.645110D+06 5.809634 13.377177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004424 0.000004412 0.000003764 2 6 0.000000393 -0.000000748 0.000000271 3 6 -0.000002266 0.000002496 0.000001440 4 1 0.000000408 -0.000000884 0.000001986 5 1 -0.000003407 -0.000001126 -0.000002158 6 1 0.000000549 0.000001758 0.000002179 7 8 -0.000001273 -0.000003112 -0.000002154 8 8 0.000002100 -0.000003957 0.000000316 9 1 0.000000054 -0.000000681 0.000001143 10 6 -0.000000895 0.000000676 0.000001030 11 1 -0.000000550 -0.000000023 -0.000001646 12 6 0.000000697 0.000000420 -0.000001607 13 1 0.000001872 0.000000379 0.000001185 14 6 -0.000001305 -0.000002192 0.000000340 15 1 -0.000001080 0.000000282 -0.000000944 16 6 -0.000001608 0.000003422 -0.000002127 17 1 -0.000001276 0.000000553 -0.000001212 18 6 -0.000000566 0.000000087 -0.000001114 19 1 0.000000617 -0.000000003 -0.000000238 20 6 0.000002985 -0.000000743 0.000003213 21 1 0.000000828 -0.000000345 -0.000000252 22 1 -0.000000323 0.000000243 -0.000001655 23 1 -0.000000378 -0.000000915 -0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004424 RMS 0.000001745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004024 RMS 0.000001051 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 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 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 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R11 R8 D7 D11 D29 1 -0.56948 -0.56940 0.17308 -0.17307 -0.15256 D17 D68 D54 D61 D47 1 0.15253 -0.12041 0.12039 0.11464 -0.11462 Angle between quadratic step and forces= 72.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012845 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 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R7 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R8 4.34869 0.00000 0.00000 -0.00037 -0.00037 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63216 0.00000 0.00000 -0.00004 -0.00004 2.63212 R11 4.34794 0.00000 0.00000 0.00038 0.00038 4.34833 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R14 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R17 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R24 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A2 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A3 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A4 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A5 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A6 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A7 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A8 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A9 1.86831 0.00000 0.00000 0.00008 0.00008 1.86838 A10 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A11 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A12 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A13 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A14 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A15 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A18 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A19 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A20 1.84719 0.00000 0.00000 0.00003 0.00003 1.84721 A21 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A22 1.64386 0.00000 0.00000 0.00007 0.00007 1.64394 A23 1.69842 0.00000 0.00000 0.00007 0.00007 1.69849 A24 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A27 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A28 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64394 A29 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A30 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A31 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A32 2.10603 0.00000 0.00000 0.00003 0.00003 2.10607 A33 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A34 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A36 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A37 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A38 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A40 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A41 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A42 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A43 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A45 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A46 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A47 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A48 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A49 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A50 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 D1 2.37626 0.00000 0.00000 -0.00022 -0.00022 2.37604 D2 -1.78300 0.00000 0.00000 -0.00024 -0.00024 -1.78324 D3 0.30168 0.00000 0.00000 -0.00024 -0.00024 0.30144 D4 -2.37630 0.00000 0.00000 0.00026 0.00026 -2.37604 D5 1.78297 0.00000 0.00000 0.00028 0.00028 1.78324 D6 -0.30173 0.00000 0.00000 0.00029 0.00029 -0.30144 D7 -2.59242 0.00000 0.00000 0.00002 0.00002 -2.59240 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 1.91788 0.00000 0.00000 0.00006 0.00006 1.91794 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59239 D12 -1.77280 0.00000 0.00000 -0.00005 -0.00005 -1.77285 D13 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D14 -1.91803 0.00000 0.00000 0.00009 0.00009 -1.91794 D15 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D16 0.18739 0.00000 0.00000 -0.00023 -0.00023 0.18717 D17 -2.47161 0.00000 0.00000 -0.00012 -0.00012 -2.47174 D18 2.16081 0.00000 0.00000 -0.00016 -0.00016 2.16066 D19 3.11070 0.00000 0.00000 -0.00005 -0.00005 3.11066 D20 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D21 0.99656 0.00000 0.00000 -0.00005 -0.00005 0.99651 D22 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D23 -3.12495 0.00000 0.00000 -0.00006 -0.00006 -3.12502 D24 -1.00138 0.00000 0.00000 -0.00006 -0.00006 -1.00145 D25 -0.92567 0.00000 0.00000 -0.00004 -0.00004 -0.92572 D26 1.11980 0.00000 0.00000 -0.00005 -0.00005 1.11975 D27 -3.03982 0.00000 0.00000 -0.00005 -0.00005 -3.03987 D28 -0.18727 0.00000 0.00000 0.00010 0.00010 -0.18717 D29 2.47159 0.00000 0.00000 0.00015 0.00015 2.47174 D30 -2.16083 0.00000 0.00000 0.00017 0.00017 -2.16065 D31 -3.11061 0.00000 0.00000 -0.00004 -0.00004 -3.11065 D32 1.12710 0.00000 0.00000 -0.00004 -0.00004 1.12706 D33 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D34 0.92577 0.00000 0.00000 -0.00005 -0.00005 0.92572 D35 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D36 3.03992 0.00000 0.00000 -0.00005 -0.00005 3.03987 D37 -1.11265 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D38 3.12506 0.00000 0.00000 -0.00005 -0.00005 3.12502 D39 1.00150 0.00000 0.00000 -0.00005 -0.00005 1.00145 D40 -0.96149 0.00000 0.00000 -0.00004 -0.00004 -0.96152 D41 1.21348 0.00000 0.00000 -0.00005 -0.00005 1.21342 D42 -2.96115 0.00000 0.00000 -0.00004 -0.00004 -2.96120 D43 0.83049 0.00000 0.00000 -0.00009 -0.00009 0.83039 D44 3.00545 0.00000 0.00000 -0.00011 -0.00011 3.00534 D45 -1.16918 0.00000 0.00000 -0.00010 -0.00010 -1.16928 D46 -2.72526 0.00000 0.00000 -0.00017 -0.00017 -2.72542 D47 -0.55030 0.00000 0.00000 -0.00018 -0.00018 -0.55047 D48 1.55826 0.00000 0.00000 -0.00017 -0.00017 1.55809 D49 1.73980 0.00000 0.00000 -0.00010 -0.00010 1.73970 D50 -1.15227 0.00000 0.00000 -0.00008 -0.00008 -1.15234 D51 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D52 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D53 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D54 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D55 -1.21336 0.00000 0.00000 -0.00006 -0.00006 -1.21342 D56 0.96159 0.00000 0.00000 -0.00006 -0.00006 0.96153 D57 2.96126 0.00000 0.00000 -0.00006 -0.00006 2.96120 D58 -3.00522 0.00000 0.00000 -0.00012 -0.00012 -3.00534 D59 -0.83028 0.00000 0.00000 -0.00011 -0.00011 -0.83039 D60 1.16940 0.00000 0.00000 -0.00012 -0.00012 1.16928 D61 0.55067 0.00000 0.00000 -0.00019 -0.00019 0.55048 D62 2.72561 0.00000 0.00000 -0.00019 -0.00019 2.72543 D63 -1.55790 0.00000 0.00000 -0.00019 -0.00019 -1.55809 D64 1.15243 0.00000 0.00000 -0.00008 -0.00008 1.15234 D65 -1.73961 0.00000 0.00000 -0.00008 -0.00008 -1.73970 D66 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D67 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D68 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D69 2.81012 0.00000 0.00000 0.00006 0.00006 2.81018 D70 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D71 -2.16755 0.00000 0.00000 0.00023 0.00023 -2.16732 D72 2.09708 0.00000 0.00000 0.00024 0.00024 2.09732 D73 2.16709 0.00000 0.00000 0.00022 0.00022 2.16731 D74 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D75 -2.01879 0.00000 0.00000 0.00023 0.00023 -2.01855 D76 -2.09755 0.00000 0.00000 0.00023 0.00023 -2.09732 D77 2.01831 0.00000 0.00000 0.00023 0.00023 2.01855 D78 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D81 -2.89301 0.00000 0.00000 0.00003 0.00003 -2.89299 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.648210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0814 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3012 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,7) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3008 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5146 -DE/DX = 0.0 ! ! R14 R(10,18) 1.3828 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3828 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(14,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,23) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0871 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4114 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.5843 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.5606 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.5612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8915 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.89 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.2912 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.951 -DE/DX = 0.0 ! ! A8 A(3,2,9) 127.2493 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.046 -DE/DX = 0.0 ! ! A10 A(8,2,9) 116.4631 -DE/DX = 0.0 ! ! A11 A(8,2,10) 102.2658 -DE/DX = 0.0 ! ! A12 A(9,2,10) 88.5792 -DE/DX = 0.0 ! ! A13 A(2,3,5) 127.2467 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.9502 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0548 -DE/DX = 0.0 ! ! A16 A(5,3,7) 116.4617 -DE/DX = 0.0 ! ! A17 A(5,3,12) 88.5813 -DE/DX = 0.0 ! ! A18 A(7,3,12) 102.2629 -DE/DX = 0.0 ! ! A19 A(1,7,3) 105.8357 -DE/DX = 0.0 ! ! A20 A(1,8,2) 105.836 -DE/DX = 0.0 ! ! A21 A(2,10,11) 99.4851 -DE/DX = 0.0 ! ! A22 A(2,10,14) 94.1865 -DE/DX = 0.0 ! ! A23 A(2,10,18) 97.3121 -DE/DX = 0.0 ! ! A24 A(11,10,14) 115.9489 -DE/DX = 0.0 ! ! A25 A(11,10,18) 119.0004 -DE/DX = 0.0 ! ! A26 A(14,10,18) 120.6704 -DE/DX = 0.0 ! ! A27 A(3,12,13) 99.4753 -DE/DX = 0.0 ! ! A28 A(3,12,16) 94.1959 -DE/DX = 0.0 ! ! A29 A(3,12,20) 97.3201 -DE/DX = 0.0 ! ! A30 A(13,12,16) 115.9486 -DE/DX = 0.0 ! ! A31 A(13,12,20) 119.0008 -DE/DX = 0.0 ! ! A32 A(16,12,20) 120.6669 -DE/DX = 0.0 ! ! A33 A(10,14,15) 110.1648 -DE/DX = 0.0 ! ! A34 A(10,14,16) 112.8252 -DE/DX = 0.0 ! ! A35 A(10,14,23) 108.0586 -DE/DX = 0.0 ! ! A36 A(15,14,16) 110.9635 -DE/DX = 0.0 ! ! A37 A(15,14,23) 105.3234 -DE/DX = 0.0 ! ! A38 A(16,14,23) 109.1836 -DE/DX = 0.0 ! ! A39 A(12,16,14) 112.8258 -DE/DX = 0.0 ! ! A40 A(12,16,17) 110.1651 -DE/DX = 0.0 ! ! A41 A(12,16,22) 108.0574 -DE/DX = 0.0 ! ! A42 A(14,16,17) 110.9623 -DE/DX = 0.0 ! ! A43 A(14,16,22) 109.1844 -DE/DX = 0.0 ! ! A44 A(17,16,22) 105.3242 -DE/DX = 0.0 ! ! A45 A(10,18,19) 120.1305 -DE/DX = 0.0 ! ! A46 A(10,18,20) 118.5422 -DE/DX = 0.0 ! ! A47 A(19,18,20) 119.7619 -DE/DX = 0.0 ! ! A48 A(12,20,18) 118.5402 -DE/DX = 0.0 ! ! A49 A(12,20,21) 120.1315 -DE/DX = 0.0 ! ! A50 A(18,20,21) 119.7624 -DE/DX = 0.0 ! ! D1 D(4,1,7,3) 136.1496 -DE/DX = 0.0 ! ! D2 D(6,1,7,3) -102.1584 -DE/DX = 0.0 ! ! D3 D(8,1,7,3) 17.2849 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -136.1521 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 102.1565 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -17.2877 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) -148.5346 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) -0.0046 -DE/DX = 0.0 ! ! D9 D(8,2,3,12) 109.8864 -DE/DX = 0.0 ! ! D10 D(9,2,3,5) 0.0049 -DE/DX = 0.0 ! ! D11 D(9,2,3,7) 148.5349 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) -101.574 -DE/DX = 0.0 ! ! D13 D(10,2,3,5) 101.5749 -DE/DX = 0.0 ! ! D14 D(10,2,3,7) -109.8951 -DE/DX = 0.0 ! ! D15 D(10,2,3,12) -0.004 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.7369 -DE/DX = 0.0 ! ! D17 D(9,2,8,1) -141.613 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 123.8054 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 178.2302 -DE/DX = 0.0 ! ! D20 D(3,2,10,14) -64.5728 -DE/DX = 0.0 ! ! D21 D(3,2,10,18) 57.0987 -DE/DX = 0.0 ! ! D22 D(8,2,10,11) 63.7564 -DE/DX = 0.0 ! ! D23 D(8,2,10,14) -179.0466 -DE/DX = 0.0 ! ! D24 D(8,2,10,18) -57.375 -DE/DX = 0.0 ! ! D25 D(9,2,10,11) -53.0372 -DE/DX = 0.0 ! ! D26 D(9,2,10,14) 64.1597 -DE/DX = 0.0 ! ! D27 D(9,2,10,18) -174.1687 -DE/DX = 0.0 ! ! D28 D(2,3,7,1) -10.7295 -DE/DX = 0.0 ! ! D29 D(5,3,7,1) 141.6116 -DE/DX = 0.0 ! ! D30 D(12,3,7,1) -123.8063 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -178.2249 -DE/DX = 0.0 ! ! D32 D(2,3,12,16) 64.578 -DE/DX = 0.0 ! ! D33 D(2,3,12,20) -57.0932 -DE/DX = 0.0 ! ! D34 D(5,3,12,13) 53.0426 -DE/DX = 0.0 ! ! D35 D(5,3,12,16) -64.1545 -DE/DX = 0.0 ! ! D36 D(5,3,12,20) 174.1743 -DE/DX = 0.0 ! ! D37 D(7,3,12,13) -63.7499 -DE/DX = 0.0 ! ! D38 D(7,3,12,16) 179.053 -DE/DX = 0.0 ! ! D39 D(7,3,12,20) 57.3818 -DE/DX = 0.0 ! ! D40 D(2,10,14,15) -55.0891 -DE/DX = 0.0 ! ! D41 D(2,10,14,16) 69.527 -DE/DX = 0.0 ! ! D42 D(2,10,14,23) -169.6616 -DE/DX = 0.0 ! ! D43 D(11,10,14,15) 47.5834 -DE/DX = 0.0 ! ! D44 D(11,10,14,16) 172.1995 -DE/DX = 0.0 ! ! D45 D(11,10,14,23) -66.9892 -DE/DX = 0.0 ! ! D46 D(18,10,14,15) -156.1458 -DE/DX = 0.0 ! ! D47 D(18,10,14,16) -31.5296 -DE/DX = 0.0 ! ! D48 D(18,10,14,23) 89.2817 -DE/DX = 0.0 ! ! D49 D(2,10,18,19) 99.683 -DE/DX = 0.0 ! ! D50 D(2,10,18,20) -66.0201 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) -5.4517 -DE/DX = 0.0 ! ! D52 D(11,10,18,20) -171.1547 -DE/DX = 0.0 ! ! D53 D(14,10,18,19) -161.0131 -DE/DX = 0.0 ! ! D54 D(14,10,18,20) 33.2838 -DE/DX = 0.0 ! ! D55 D(3,12,16,14) -69.5203 -DE/DX = 0.0 ! ! D56 D(3,12,16,17) 55.0949 -DE/DX = 0.0 ! ! D57 D(3,12,16,22) 169.6679 -DE/DX = 0.0 ! ! D58 D(13,12,16,14) -172.1865 -DE/DX = 0.0 ! ! D59 D(13,12,16,17) -47.5713 -DE/DX = 0.0 ! ! D60 D(13,12,16,22) 67.0016 -DE/DX = 0.0 ! ! D61 D(20,12,16,14) 31.551 -DE/DX = 0.0 ! ! D62 D(20,12,16,17) 156.1662 -DE/DX = 0.0 ! ! D63 D(20,12,16,22) -89.2609 -DE/DX = 0.0 ! ! D64 D(3,12,20,18) 66.0292 -DE/DX = 0.0 ! ! D65 D(3,12,20,21) -99.6725 -DE/DX = 0.0 ! ! D66 D(13,12,20,18) 171.1573 -DE/DX = 0.0 ! ! D67 D(13,12,20,21) 5.4556 -DE/DX = 0.0 ! ! D68 D(16,12,20,18) -33.2901 -DE/DX = 0.0 ! ! D69 D(16,12,20,21) 161.0082 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) -0.0133 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) -124.1916 -DE/DX = 0.0 ! ! D72 D(10,14,16,22) 120.1536 -DE/DX = 0.0 ! ! D73 D(15,14,16,12) 124.1651 -DE/DX = 0.0 ! ! D74 D(15,14,16,17) -0.0132 -DE/DX = 0.0 ! ! D75 D(15,14,16,22) -115.6679 -DE/DX = 0.0 ! ! D76 D(23,14,16,12) -120.1808 -DE/DX = 0.0 ! ! D77 D(23,14,16,17) 115.6409 -DE/DX = 0.0 ! ! D78 D(23,14,16,22) -0.0139 -DE/DX = 0.0 ! ! D79 D(10,18,20,12) -0.0003 -DE/DX = 0.0 ! ! D80 D(10,18,20,21) 165.7554 -DE/DX = 0.0 ! ! D81 D(19,18,20,12) -165.7574 -DE/DX = 0.0 ! ! 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GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:39:39 2017.