Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15884. 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 24-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial pro duct_frozen_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60042 -0.70413 1.45246 C 0.99075 -1.35672 0.29087 C 0.99051 1.35668 0.29114 C 0.60026 0.70381 1.45259 H 0.13871 -1.24968 2.27016 H 0.13839 1.2491 2.27037 C -0.62252 -0.6997 -0.9558 H -0.29514 -1.41446 -1.6864 C -0.62251 0.69966 -0.95583 H -0.2951 1.41436 -1.68647 H 0.83605 2.43006 0.18915 H 0.83657 -2.43014 0.18877 C 2.08107 0.77144 -0.57406 H 2.01871 1.15741 -1.60832 H 3.05458 1.13692 -0.18204 C 2.08101 -0.77112 -0.57446 H 2.01813 -1.15654 -1.60891 H 3.05467 -1.13689 -0.18311 O -1.74924 -1.16425 -0.24382 O -1.74926 1.16426 -0.24395 C -2.40403 0.00003 0.32811 H -3.44958 0.00001 -0.00442 H -2.23772 0.00009 1.41329 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0445 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8883 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5284 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1229 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0091 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1124 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2388 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5081 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5327 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1244 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0039 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1042 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2451 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5107 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0433 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1469 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8893 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8324 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.862 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9276 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7566 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5737 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.217 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8618 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8412 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9212 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7553 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2171 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.573 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0946 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6421 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8098 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3417 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4158 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2083 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8095 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.092 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6456 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4151 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2093 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.341 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0665 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.714 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1032 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0633 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4231 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9318 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0282 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5418 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0032 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1167 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1226 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0027 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2603 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2679 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6626 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.243 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2852 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3546 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4933 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9785 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9091 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6933 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.2899 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8596 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1299 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4667 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3173 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.7113 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1147 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7358 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.105 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9305 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0586 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0231 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4301 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5344 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2482 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2779 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6794 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2662 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2599 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3385 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.995 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4789 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9226 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3283 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8209 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7285 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4974 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3482 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1024 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0786 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7722 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6784 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0119 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5576 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0205 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5696 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4218 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0043 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4262 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0043 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4042 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1913 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.526 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3941 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5328 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1946 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0228 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9431 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.677 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.993 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0271 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3529 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6264 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4077 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0277 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7454 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6462 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2309 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.748 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.649 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600416 -0.704134 1.452456 2 6 0 0.990746 -1.356722 0.290872 3 6 0 0.990507 1.356679 0.291137 4 6 0 0.600256 0.703810 1.452588 5 1 0 0.138712 -1.249677 2.270163 6 1 0 0.138392 1.249098 2.270372 7 6 0 -0.622522 -0.699701 -0.955797 8 1 0 -0.295141 -1.414460 -1.686395 9 6 0 -0.622506 0.699655 -0.955828 10 1 0 -0.295099 1.414357 -1.686473 11 1 0 0.836047 2.430059 0.189151 12 1 0 0.836574 -2.430138 0.188771 13 6 0 2.081071 0.771439 -0.574061 14 1 0 2.018707 1.157408 -1.608317 15 1 0 3.054576 1.136921 -0.182042 16 6 0 2.081015 -0.771117 -0.574462 17 1 0 2.018133 -1.156536 -1.608906 18 1 0 3.054672 -1.136890 -0.183109 19 8 0 -1.749238 -1.164248 -0.243817 20 8 0 -1.749263 1.164261 -0.243954 21 6 0 -2.404027 0.000034 0.328107 22 1 0 -3.449577 0.000007 -0.004415 23 1 0 -2.237717 0.000094 1.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388346 0.000000 3 C 2.397453 2.713401 0.000000 4 C 1.407944 2.397469 1.388345 0.000000 5 H 1.086017 2.157548 3.381596 2.167386 0.000000 6 H 2.167387 3.381601 2.157555 1.086015 2.498775 7 C 2.700978 2.142077 2.895756 3.043903 3.359876 8 H 3.340505 2.359327 3.639057 3.891275 3.983683 9 C 3.044009 2.895778 2.142058 2.701043 3.845304 10 H 3.891378 3.638979 2.359460 3.340695 4.789597 11 H 3.387422 3.791304 1.089222 2.152163 4.284547 12 H 2.152152 1.089227 3.791327 3.387434 2.492527 13 C 2.911430 2.542830 1.510100 2.510915 3.993404 14 H 3.852949 3.314283 2.169062 3.403953 4.936704 15 H 3.476200 3.271284 2.128984 2.980484 4.495712 16 C 2.510987 1.510107 2.542830 2.911527 3.477564 17 H 3.403899 2.169045 3.313975 3.852792 4.311389 18 H 2.980893 2.129031 3.271632 3.476757 3.812360 19 O 2.934267 2.798294 3.761310 3.447833 3.145115 20 O 3.448144 3.761521 2.798158 2.934367 3.963878 21 C 3.284310 3.656044 3.655778 3.284125 3.434950 22 H 4.361276 4.652352 4.652124 4.361117 4.428457 23 H 2.924461 3.677466 3.677090 2.924184 2.818433 6 7 8 9 10 6 H 0.000000 7 C 3.845123 0.000000 8 H 4.789415 1.073234 0.000000 9 C 3.359943 1.399356 2.260615 0.000000 10 H 3.983949 2.260605 2.828817 1.073236 0.000000 11 H 2.492563 3.637819 4.424657 2.536267 2.414354 12 H 4.284542 2.536417 2.414255 3.637942 4.424632 13 C 3.477493 3.101514 3.414941 2.731342 2.701294 14 H 4.311406 3.294044 3.460418 2.758856 2.329341 15 H 3.811961 4.182455 4.471379 3.782972 3.682473 16 C 3.993511 2.731232 2.701185 3.101231 3.414496 17 H 4.936527 2.758316 2.328898 3.293164 3.459270 18 H 4.496354 3.782848 3.682141 4.182300 4.471010 19 O 3.963399 1.411456 2.063501 2.291423 3.293172 20 O 3.145199 2.291423 3.293161 1.411455 2.063493 21 C 3.434596 2.304734 3.241360 2.304729 3.241361 22 H 4.428138 3.063814 3.844508 3.063825 3.844533 23 H 2.817887 2.951467 3.922070 2.951446 3.922048 11 12 13 14 15 11 H 0.000000 12 H 4.860197 0.000000 13 C 2.209886 3.518633 0.000000 14 H 2.499843 4.182995 1.105688 0.000000 15 H 2.594583 4.216746 1.111291 1.762868 0.000000 16 C 3.518605 2.209866 1.542556 2.189052 2.177711 17 H 4.182583 2.499957 2.189053 2.313944 2.893113 18 H 4.217108 2.594368 2.177719 2.892792 2.273811 19 O 4.448618 2.911363 4.304325 4.631345 5.326896 20 O 2.910954 4.448990 3.864549 4.007385 4.804316 21 C 4.052457 4.052980 4.639513 4.964859 5.599028 22 H 4.930435 4.930924 5.613169 5.814999 6.605159 23 H 4.105031 4.105697 4.816273 5.346649 5.643212 16 17 18 19 20 16 C 0.000000 17 H 1.105702 0.000000 18 H 1.111285 1.762866 0.000000 19 O 3.864546 4.007070 4.804371 0.000000 20 O 4.304179 4.630601 5.326987 2.328509 0.000000 21 C 4.639494 4.964390 5.599226 1.453065 1.453064 22 H 5.613113 5.814451 6.605280 2.074598 2.074592 23 H 4.816367 5.346377 5.643635 2.083344 2.083349 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600416 0.704134 1.452456 2 6 0 -0.990746 1.356722 0.290872 3 6 0 -0.990507 -1.356679 0.291137 4 6 0 -0.600256 -0.703810 1.452588 5 1 0 -0.138712 1.249677 2.270163 6 1 0 -0.138392 -1.249098 2.270372 7 6 0 0.622522 0.699701 -0.955797 8 1 0 0.295141 1.414460 -1.686395 9 6 0 0.622506 -0.699655 -0.955828 10 1 0 0.295099 -1.414357 -1.686473 11 1 0 -0.836047 -2.430059 0.189151 12 1 0 -0.836574 2.430138 0.188771 13 6 0 -2.081071 -0.771439 -0.574061 14 1 0 -2.018707 -1.157408 -1.608317 15 1 0 -3.054576 -1.136921 -0.182042 16 6 0 -2.081015 0.771117 -0.574462 17 1 0 -2.018133 1.156536 -1.608906 18 1 0 -3.054672 1.136890 -0.183109 19 8 0 1.749238 1.164248 -0.243817 20 8 0 1.749263 -1.164261 -0.243954 21 6 0 2.404027 -0.000034 0.328107 22 1 0 3.449577 -0.000007 -0.004415 23 1 0 2.237717 -0.000094 1.413294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533501 1.0814128 0.9942675 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134621553746 1.330620613453 2.744744106157 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134621553746 1.330620613453 2.744744106157 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134621553746 1.330620613453 2.744744106157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134621553746 1.330620613453 2.744744106157 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.872238271100 2.563833261361 0.549668465816 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.872238271100 2.563833261361 0.549668465816 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.872238271100 2.563833261361 0.549668465816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.872238271100 2.563833261361 0.549668465816 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871786976217 -2.563751517368 0.550169243241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871786976217 -2.563751517368 0.550169243241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871786976217 -2.563751517368 0.550169243241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871786976217 -2.563751517368 0.550169243241 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134319379000 -1.330007957007 2.744993550007 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134319379000 -1.330007957007 2.744993550007 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134319379000 -1.330007957007 2.744993550007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134319379000 -1.330007957007 2.744993550007 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.262127368987 2.361547417668 4.289986393101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.262127368987 2.361547417668 4.289986393101 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261522978630 -2.360453000074 4.290381345863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261522978630 -2.360453000074 4.290381345863 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176396343181 1.322243299912 -1.806194522543 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176396343181 1.322243299912 -1.806194522543 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176396343181 1.322243299912 -1.806194522543 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176396343181 1.322243299912 -1.806194522543 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.557736004179 2.672942103115 -3.186824655777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.557736004179 2.672942103115 -3.186824655777 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176365927235 -1.322156302496 -1.806253104053 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176365927235 -1.322156302496 -1.806253104053 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176365927235 -1.322156302496 -1.806253104053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176365927235 -1.322156302496 -1.806253104053 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557656271145 -2.672747306931 -3.186972054415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557656271145 -2.672747306931 -3.186972054415 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.579900016053 -4.592145773789 0.357443633852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.579900016053 -4.592145773789 0.357443633852 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580895275414 4.592295508151 0.356725537922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580895275414 4.592295508151 0.356725537922 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932654191184 -1.457808054822 -1.084818027480 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932654191184 -1.457808054822 -1.084818027480 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932654191184 -1.457808054822 -1.084818027480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932654191184 -1.457808054822 -1.084818027480 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.814803360371 -2.187183768643 -3.039278618773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.814803360371 -2.187183768643 -3.039278618773 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772312077277 -2.148468815871 -0.344009478592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772312077277 -2.148468815871 -0.344009478592 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932548167739 1.457200329810 -1.085575807659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.932548167739 1.457200329810 -1.085575807659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.932548167739 1.457200329810 -1.085575807659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932548167739 1.457200329810 -1.085575807659 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.813718359384 2.185536678117 -3.040391667466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.813718359384 2.185536678117 -3.040391667466 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772493197970 2.148411252085 -0.346025816376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772493197970 2.148411252085 -0.346025816376 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305581072586 2.200109760571 -0.460747310451 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305581072586 2.200109760571 -0.460747310451 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305581072586 2.200109760571 -0.460747310451 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305581072586 2.200109760571 -0.460747310451 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305628015675 -2.200134547392 -0.461006202931 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305628015675 -2.200134547392 -0.461006202931 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305628015675 -2.200134547392 -0.461006202931 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305628015675 -2.200134547392 -0.461006202931 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542952807376 -0.000064445257 0.620032418374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542952807376 -0.000064445257 0.620032418374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542952807376 -0.000064445257 0.620032418374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542952807376 -0.000064445257 0.620032418374 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518755965618 -0.000013557386 -0.008343094786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518755965618 -0.000013557386 -0.008343094786 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.228672454208 -0.000177807393 2.670738651341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.228672454208 -0.000177807393 2.670738651341 0.1612777588D+00 0.1000000000D+01 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 658.6007677167 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) = -500.485111602 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -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 -- -0.39270 -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 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84879 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08624 1.12203 1.14494 1.14722 Alpha virt. eigenvalues -- 1.19658 1.22465 1.23174 1.24550 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43125 1.44009 1.46359 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65284 1.65742 1.71052 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85417 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01699 2.02783 2.02907 2.07053 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17237 2.19874 2.24159 Alpha virt. eigenvalues -- 2.24888 2.28815 2.29746 2.31930 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45851 Alpha virt. eigenvalues -- 2.46220 2.51501 2.54840 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85337 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13302 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38999 4.42129 4.46472 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 3 2PX 0.00006 0.00001 -0.00009 -0.00004 0.00000 4 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 5 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 6 3S -0.00082 0.00042 0.00131 -0.00004 -0.00143 7 3PX -0.00006 0.00002 0.00006 0.00006 -0.00032 8 3PY 0.00026 -0.00011 0.00025 -0.00031 0.00161 9 3PZ 0.00028 -0.00011 -0.00036 -0.00015 -0.00004 10 4XX 0.00008 -0.00001 -0.00011 -0.00013 0.00018 11 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 18 2PX 0.00006 0.00003 0.00002 -0.00004 -0.00003 19 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 20 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 21 3S 0.00095 0.00002 -0.00123 0.00201 -0.00437 22 3PX -0.00021 -0.00016 -0.00029 0.00111 -0.00154 23 3PY -0.00037 0.00004 0.00060 -0.00031 0.00116 24 3PZ -0.00028 -0.00019 -0.00042 -0.00013 -0.00011 25 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 29 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 30 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00005 -0.00009 0.00017 -0.00048 -0.00101 33 2PX -0.00002 0.00007 0.00002 -0.00004 0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00060 0.00074 -0.00123 0.00200 0.00438 37 3PX 0.00001 -0.00026 -0.00029 0.00110 0.00155 38 3PY -0.00027 0.00025 -0.00060 0.00031 0.00116 39 3PZ 0.00004 -0.00034 -0.00042 -0.00013 0.00011 40 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 45 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 47 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 48 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 49 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 50 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 51 3S 0.00086 -0.00035 0.00131 -0.00004 0.00142 52 3PX 0.00006 -0.00003 0.00006 0.00006 0.00032 53 3PY 0.00025 -0.00013 -0.00025 0.00030 0.00161 54 3PZ -0.00026 0.00014 -0.00036 -0.00015 0.00004 55 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 56 4YY -0.00004 0.00005 -0.00006 -0.00013 -0.00015 57 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 58 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 59 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 65 7 C 1S 0.00001 0.00000 -0.00015 0.70285 -0.70168 66 2S 0.00021 0.00015 -0.00042 0.03474 -0.03578 67 2PX 0.00027 0.00005 0.00001 0.00032 -0.00027 68 2PY 0.00014 0.00007 0.00014 0.00022 0.00013 69 2PZ 0.00017 0.00003 0.00000 0.00053 -0.00063 70 3S -0.00201 -0.00059 0.00097 -0.00808 0.02100 71 3PX -0.00121 0.00004 0.00072 0.00015 0.00040 72 3PY -0.00068 -0.00028 -0.00052 -0.00078 -0.00507 73 3PZ -0.00082 0.00010 0.00075 -0.00104 0.00366 74 4XX 0.00014 0.00001 0.00007 -0.00634 0.00605 75 4YY 0.00012 -0.00006 -0.00004 -0.00638 0.00572 76 4ZZ 0.00006 -0.00001 -0.00006 -0.00633 0.00600 77 4XY 0.00008 0.00005 -0.00004 0.00007 0.00005 78 4XZ 0.00008 0.00001 0.00015 0.00017 -0.00015 79 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 80 8 H 1S 0.00008 0.00010 0.00006 -0.00022 0.00011 81 2S 0.00004 0.00014 0.00034 0.00161 -0.00052 82 9 C 1S -0.00001 0.00000 -0.00015 0.70132 0.70320 83 2S -0.00002 0.00025 -0.00042 0.03466 0.03585 84 2PX -0.00014 0.00024 0.00001 0.00032 0.00027 85 2PY 0.00003 -0.00015 -0.00014 -0.00022 0.00013 86 2PZ -0.00009 0.00015 0.00000 0.00053 0.00063 87 3S 0.00086 -0.00191 0.00097 -0.00804 -0.02102 88 3PX 0.00081 -0.00089 0.00072 0.00015 -0.00040 89 3PY -0.00023 0.00070 0.00052 0.00079 -0.00507 90 3PZ 0.00061 -0.00055 0.00075 -0.00103 -0.00366 91 4XX -0.00008 0.00012 0.00007 -0.00633 -0.00606 92 4YY -0.00013 0.00005 -0.00004 -0.00636 -0.00573 93 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00601 94 4XY 0.00001 -0.00009 0.00004 -0.00007 0.00005 95 4XZ -0.00004 0.00006 0.00015 0.00017 0.00015 96 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 97 10 H 1S 0.00002 0.00012 0.00006 -0.00022 -0.00011 98 2S 0.00008 0.00013 0.00034 0.00161 0.00052 99 11 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 100 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00002 0.00001 0.00001 -0.00010 0.00014 102 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 104 2S -0.00007 0.00012 -0.00005 -0.00012 -0.00011 105 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00060 -0.00081 0.00014 0.00027 -0.00031 109 3PX 0.00032 -0.00040 0.00023 0.00036 0.00039 110 3PY 0.00015 0.00002 0.00017 -0.00004 -0.00019 111 3PZ 0.00005 -0.00011 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 114 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 116 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 118 14 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 119 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 121 2S 0.00007 -0.00007 0.00008 0.00039 0.00043 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 123 2S 0.00014 0.00002 -0.00005 -0.00012 0.00011 124 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 127 3S -0.00100 -0.00007 0.00014 0.00028 0.00031 128 3PX -0.00052 -0.00001 0.00023 0.00037 -0.00039 129 3PY 0.00008 -0.00013 -0.00017 0.00004 -0.00019 130 3PZ -0.00012 -0.00003 0.00008 -0.00035 0.00053 131 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 133 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 136 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 137 17 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 138 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00010 0.00001 0.00008 0.00039 -0.00043 141 19 O 1S 0.93130 0.34378 -0.00008 -0.00004 0.00015 142 2S 0.02412 0.00896 -0.00008 0.00002 0.00046 143 2PX -0.00023 -0.00008 -0.00008 0.00008 -0.00005 144 2PY -0.00081 -0.00028 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 146 3S 0.01227 0.00437 0.00171 0.00047 -0.00429 147 3PX -0.00039 -0.00004 0.00059 -0.00046 0.00080 148 3PY -0.00032 -0.00023 0.00011 0.00059 0.00050 149 3PZ -0.00014 -0.00004 0.00043 -0.00024 0.00001 150 4XX -0.00769 -0.00282 -0.00019 -0.00020 0.00042 151 4YY -0.00774 -0.00289 -0.00051 -0.00005 0.00042 152 4ZZ -0.00769 -0.00281 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 0.00015 154 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 155 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 156 20 O 1S -0.34377 0.93130 -0.00008 -0.00004 -0.00015 157 2S -0.00885 0.02416 -0.00008 0.00002 -0.00046 158 2PX 0.00009 -0.00022 -0.00008 0.00008 0.00005 159 2PY -0.00031 0.00080 0.00000 0.00003 -0.00004 160 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 161 3S -0.00465 0.01216 0.00171 0.00046 0.00429 162 3PX 0.00023 -0.00032 0.00059 -0.00045 -0.00080 163 3PY -0.00004 0.00039 -0.00011 -0.00060 0.00050 164 3PZ 0.00006 -0.00013 0.00043 -0.00024 -0.00001 165 4XX 0.00285 -0.00768 -0.00019 -0.00019 -0.00042 166 4YY 0.00283 -0.00777 -0.00051 -0.00005 -0.00042 167 4ZZ 0.00286 -0.00767 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 170 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00011 0.00025 0.04856 -0.00063 0.00000 173 2PX -0.00008 -0.00017 -0.00075 -0.00005 0.00000 174 2PY 0.00036 -0.00017 0.00000 0.00000 0.00012 175 2PZ -0.00008 -0.00017 -0.00055 -0.00008 0.00000 176 3S -0.00114 -0.00248 -0.01419 0.00283 0.00000 177 3PX 0.00024 0.00052 0.00099 -0.00136 0.00000 178 3PY -0.00098 0.00045 0.00000 0.00000 0.00018 179 3PZ 0.00025 0.00054 0.00022 -0.00067 0.00000 180 4XX 0.00006 0.00012 -0.00869 0.00008 0.00000 181 4YY 0.00018 0.00039 -0.00878 -0.00001 0.00000 182 4ZZ 0.00005 0.00011 -0.00871 -0.00005 0.00000 183 4XY -0.00016 0.00007 0.00000 0.00000 0.00000 184 4XZ 0.00004 0.00010 -0.00003 0.00022 0.00000 185 4YZ -0.00016 0.00007 0.00000 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0.000278 0.006847 -0.007365 -0.000140 13 C -0.029298 -0.038509 0.365894 -0.024937 -0.000132 0.005176 14 H 0.000771 0.002022 -0.039153 0.004050 0.000015 -0.000175 15 H 0.002367 0.002070 -0.033030 -0.006293 0.000005 -0.000024 16 C -0.024933 0.365907 -0.038501 -0.029308 0.005177 -0.000131 17 H 0.004048 -0.039173 0.002018 0.000771 -0.000175 0.000015 18 H -0.006285 -0.033021 0.002075 0.002364 -0.000024 0.000006 19 O 0.003098 -0.032964 -0.000167 0.002956 0.000094 -0.000046 20 O 0.002952 -0.000165 -0.032970 0.003096 -0.000046 0.000094 21 C -0.000108 0.000365 0.000364 -0.000108 -0.000234 -0.000235 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000765 0.001402 0.001403 -0.000762 0.001126 0.001128 7 8 9 10 11 12 1 C -0.021709 0.000168 -0.036077 0.001386 0.006847 -0.036891 2 C 0.159077 -0.034847 -0.012646 0.002269 0.000278 0.361981 3 C -0.012641 0.002269 0.159075 -0.034837 0.361981 0.000278 4 C -0.036083 0.001387 -0.021702 0.000169 -0.036893 0.006847 5 H 0.000657 -0.000176 0.000524 0.000013 -0.000140 -0.007365 6 H 0.000524 0.000013 0.000657 -0.000176 -0.007364 -0.000140 7 C 4.931999 0.367984 0.471513 -0.040671 0.001638 -0.014485 8 H 0.367984 0.562662 -0.040673 -0.001619 -0.000062 -0.000545 9 C 0.471513 -0.040673 4.932015 0.367987 -0.014491 0.001637 10 H -0.040671 -0.001619 0.367987 0.562661 -0.000545 -0.000062 11 H 0.001638 -0.000062 -0.014491 -0.000545 0.607341 -0.000004 12 H -0.014485 -0.000545 0.001637 -0.000062 -0.000004 0.607349 13 C -0.012981 0.000142 -0.025147 -0.002546 -0.051167 0.005493 14 H 0.000640 -0.000586 -0.006425 0.008627 -0.001367 -0.000179 15 H 0.000493 0.000025 0.002910 -0.000344 -0.000896 -0.000119 16 C -0.025140 -0.002555 -0.012982 0.000141 0.005493 -0.051173 17 H -0.006433 0.008637 0.000641 -0.000587 -0.000179 -0.001363 18 H 0.002910 -0.000344 0.000493 0.000025 -0.000119 -0.000899 19 O 0.226596 -0.034807 -0.036303 0.002058 -0.000020 0.001667 20 O -0.036307 0.002058 0.226597 -0.034810 0.001670 -0.000020 21 C -0.053339 0.005552 -0.053338 0.005552 -0.000118 -0.000118 22 H 0.004157 0.000066 0.004159 0.000066 0.000001 0.000001 23 H 0.003751 -0.000344 0.003748 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029298 0.000771 0.002367 -0.024933 0.004048 -0.006285 2 C -0.038509 0.002022 0.002070 0.365907 -0.039173 -0.033021 3 C 0.365894 -0.039153 -0.033030 -0.038501 0.002018 0.002075 4 C -0.024937 0.004050 -0.006293 -0.029308 0.000771 0.002364 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000006 7 C -0.012981 0.000640 0.000493 -0.025140 -0.006433 0.002910 8 H 0.000142 -0.000586 0.000025 -0.002555 0.008637 -0.000344 9 C -0.025147 -0.006425 0.002910 -0.012982 0.000641 0.000493 10 H -0.002546 0.008627 -0.000344 0.000141 -0.000587 0.000025 11 H -0.051167 -0.001367 -0.000896 0.005493 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051173 -0.001363 -0.000899 13 C 5.086065 0.359020 0.363288 0.334344 -0.030679 -0.035435 14 H 0.359020 0.627255 -0.042679 -0.030680 -0.012258 0.004903 15 H 0.363288 -0.042679 0.608933 -0.035440 0.004907 -0.011027 16 C 0.334344 -0.030680 -0.035440 5.086078 0.359011 0.363287 17 H -0.030679 -0.012258 0.004907 0.359011 0.627296 -0.042685 18 H -0.035435 0.004903 -0.011027 0.363287 -0.042685 0.608928 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000866 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003098 0.002952 -0.000108 0.000462 -0.000765 2 C -0.032964 -0.000165 0.000365 -0.000134 0.001402 3 C -0.000167 -0.032970 0.000364 -0.000134 0.001403 4 C 0.002956 0.003096 -0.000108 0.000462 -0.000762 5 H 0.000094 -0.000046 -0.000234 -0.000005 0.001126 6 H -0.000046 0.000094 -0.000235 -0.000005 0.001128 7 C 0.226596 -0.036307 -0.053339 0.004157 0.003751 8 H -0.034807 0.002058 0.005552 0.000066 -0.000344 9 C -0.036303 0.226597 -0.053338 0.004159 0.003748 10 H 0.002058 -0.034810 0.005552 0.000066 -0.000345 11 H -0.000020 0.001670 -0.000118 0.000001 -0.000006 12 H 0.001667 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000866 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234592 -0.040873 0.250637 -0.037544 -0.044658 20 O -0.040873 8.234598 0.250642 -0.037545 -0.044658 21 C 0.250637 0.250642 4.669251 0.355661 0.361532 22 H -0.037544 -0.037545 0.355661 0.620091 -0.059681 23 H -0.044658 -0.044658 0.361532 -0.059681 0.626086 Mulliken charges: 1 1 C -0.105781 2 C -0.157536 3 C -0.157523 4 C -0.105822 5 H 0.121507 6 H 0.121504 7 C 0.087850 8 H 0.165594 9 C 0.087828 10 H 0.165588 11 H 0.128122 12 H 0.128113 13 C -0.269645 14 H 0.126031 15 H 0.144893 16 C -0.269649 17 H 0.126020 18 H 0.144889 19 O -0.495577 20 O -0.495574 21 C 0.208129 22 H 0.149912 23 H 0.151128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015725 2 C -0.029423 3 C -0.029401 4 C 0.015683 7 C 0.253444 9 C 0.253417 13 C 0.001279 16 C 0.001260 19 O -0.495577 20 O -0.495574 21 C 0.509168 APT charges: 1 1 C -0.497411 2 C -0.482193 3 C -0.482130 4 C -0.497440 5 H 0.489240 6 H 0.489211 7 C -0.353749 8 H 0.483196 9 C -0.353729 10 H 0.483204 11 H 0.466503 12 H 0.466558 13 C -0.945933 14 H 0.407815 15 H 0.558131 16 C -0.945841 17 H 0.407664 18 H 0.558212 19 O -0.332980 20 O -0.333002 21 C -0.524159 22 H 0.634368 23 H 0.304464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008172 2 C -0.015635 3 C -0.015627 4 C -0.008229 7 C 0.129448 9 C 0.129475 13 C 0.020013 16 C 0.020035 19 O -0.332980 20 O -0.333002 21 C 0.414673 Electronic spatial extent (au): = 1410.9176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6246 YY= -66.2819 ZZ= -62.7809 XY= -0.0001 XZ= 3.8738 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0621 YY= -1.7194 ZZ= 1.7815 XY= -0.0001 XZ= 3.8738 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3736 YYY= 0.0011 ZZZ= -3.1481 XYY= -4.3881 XXY= 0.0004 XXZ= 2.3014 XZZ= 9.8002 YZZ= -0.0003 YYZ= -2.9593 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7173 YYYY= -455.1785 ZZZZ= -374.2070 XXXY= -0.0015 XXXZ= 9.5882 YYYX= -0.0027 YYYZ= 0.0015 ZZZX= 10.5900 ZZZY= 0.0045 XXYY= -266.3841 XXZZ= -239.5932 YYZZ= -133.3018 XXYZ= -0.0021 YYXZ= 2.6227 ZZXY= 0.0016 N-N= 6.586007677167D+02 E-N=-2.482270527845D+03 KE= 4.957891013424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163909 29.027126 2 O -19.163904 29.027154 3 O -10.286459 15.889739 4 O -10.242681 15.882573 5 O -10.242146 15.893708 6 O -10.187133 15.882058 7 O -10.187127 15.888932 8 O -10.186835 15.885232 9 O -10.186670 15.891349 10 O -10.168966 15.876888 11 O -10.168458 15.886273 12 O -1.082301 2.281194 13 O -0.993389 2.765549 14 O -0.837184 1.387762 15 O -0.757763 1.701616 16 O -0.738130 1.479144 17 O -0.733938 1.508606 18 O -0.638594 1.878895 19 O -0.608260 1.658041 20 O -0.605052 1.474628 21 O -0.588937 1.404266 22 O -0.528068 1.220397 23 O -0.500990 1.094783 24 O -0.491876 1.131438 25 O -0.473672 1.379836 26 O -0.455842 1.073757 27 O -0.443115 1.579155 28 O -0.425374 1.499253 29 O -0.410449 1.463134 30 O -0.399141 1.225078 31 O -0.392705 1.412500 32 O -0.383718 1.619377 33 O -0.360426 1.477972 34 O -0.355803 1.406767 35 O -0.342291 2.176078 36 O -0.331821 1.831901 37 O -0.323120 1.599362 38 O -0.319422 1.390255 39 O -0.273361 1.543145 40 O -0.198837 1.476985 41 O -0.186863 1.722647 42 V 0.005910 1.530599 43 V 0.019113 1.559300 44 V 0.078060 0.905462 45 V 0.101097 1.301760 46 V 0.106972 1.765923 47 V 0.113309 0.959989 48 V 0.129692 1.412792 49 V 0.136531 1.020810 50 V 0.141423 1.650644 51 V 0.145589 1.326945 52 V 0.165783 1.506839 53 V 0.171156 1.265967 54 V 0.177467 2.082026 55 V 0.186041 1.325540 56 V 0.193993 1.257330 57 V 0.201052 1.189941 58 V 0.204921 1.857439 59 V 0.242648 1.294882 60 V 0.243551 1.344150 61 V 0.246194 1.479950 62 V 0.309016 1.659785 63 V 0.313273 1.479149 64 V 0.327752 1.969954 65 V 0.360824 2.360615 66 V 0.434740 1.985495 67 V 0.467522 1.773573 68 V 0.477487 1.914357 69 V 0.497645 1.772989 70 V 0.506208 2.037310 71 V 0.524941 2.185343 72 V 0.535786 2.539162 73 V 0.537507 1.838551 74 V 0.567298 1.920561 75 V 0.568549 2.043399 76 V 0.577412 1.970469 77 V 0.583386 2.334124 78 V 0.604436 2.045952 79 V 0.641484 2.022154 80 V 0.652261 2.614673 81 V 0.659472 2.489313 82 V 0.688223 2.482720 83 V 0.702208 2.264443 84 V 0.726603 2.406899 85 V 0.744898 2.523333 86 V 0.774375 2.631437 87 V 0.775890 2.353616 88 V 0.801062 2.693025 89 V 0.816252 2.476576 90 V 0.837220 2.554390 91 V 0.837932 2.585376 92 V 0.848572 2.555220 93 V 0.848786 2.770166 94 V 0.863253 2.746080 95 V 0.864886 2.527286 96 V 0.880504 2.371696 97 V 0.884234 2.798193 98 V 0.892384 2.699381 99 V 0.893264 2.452112 100 V 0.907809 2.747422 101 V 0.938225 2.572181 102 V 0.944824 2.524464 103 V 0.954400 2.755080 104 V 0.962562 2.530100 105 V 0.982516 2.441646 106 V 1.029851 2.689989 107 V 1.064496 2.450749 108 V 1.086242 2.994082 109 V 1.122035 2.877246 110 V 1.144939 2.503319 111 V 1.147218 2.553892 112 V 1.196577 2.585827 113 V 1.224648 2.451469 114 V 1.231738 2.877385 115 V 1.245495 2.477979 116 V 1.297431 2.511378 117 V 1.344879 2.607422 118 V 1.374644 3.124133 119 V 1.431249 2.578132 120 V 1.440091 2.656692 121 V 1.463591 2.576134 122 V 1.476307 2.705447 123 V 1.480428 2.654413 124 V 1.543891 2.793780 125 V 1.580728 2.915796 126 V 1.633082 2.802567 127 V 1.652836 2.866712 128 V 1.657418 2.802525 129 V 1.710521 2.860743 130 V 1.726721 2.975194 131 V 1.756306 2.871183 132 V 1.763781 3.101073 133 V 1.787072 3.000092 134 V 1.854171 3.079486 135 V 1.867191 3.244107 136 V 1.890522 3.359392 137 V 1.904227 3.244826 138 V 1.937030 3.850747 139 V 1.971081 3.351384 140 V 1.985200 3.390066 141 V 1.994306 3.626813 142 V 2.016993 3.348468 143 V 2.027831 3.710670 144 V 2.029066 3.573601 145 V 2.070528 3.515226 146 V 2.094922 3.415731 147 V 2.120244 3.509925 148 V 2.152109 3.660089 149 V 2.172369 3.668607 150 V 2.198745 3.524808 151 V 2.241593 3.550220 152 V 2.248875 3.642881 153 V 2.288152 3.666950 154 V 2.297456 3.636186 155 V 2.319304 3.622370 156 V 2.328082 3.671531 157 V 2.367139 3.733001 158 V 2.406998 3.698373 159 V 2.410562 3.830596 160 V 2.447946 3.862706 161 V 2.458513 3.838738 162 V 2.462201 3.861113 163 V 2.515007 3.921344 164 V 2.548399 4.010287 165 V 2.594697 4.321080 166 V 2.632907 4.380399 167 V 2.658538 4.255572 168 V 2.685528 4.264789 169 V 2.695445 4.394477 170 V 2.700879 4.328794 171 V 2.735173 4.248740 172 V 2.755518 4.280756 173 V 2.839756 4.447470 174 V 2.853375 4.627027 175 V 2.869589 4.634593 176 V 2.939318 4.756089 177 V 3.125337 4.954538 178 V 3.133016 4.821275 179 V 4.016001 10.859643 180 V 4.118479 10.602782 181 V 4.151368 10.153203 182 V 4.247214 10.260383 183 V 4.287164 10.374992 184 V 4.389986 10.568911 185 V 4.421286 10.507554 186 V 4.464724 10.424710 187 V 4.521889 10.546721 188 V 4.645698 10.712822 189 V 4.892616 11.636211 Total kinetic energy from orbitals= 4.957891013424D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.807 -0.005 173.594 -16.426 -0.001 165.684 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004978142 0.015239397 0.013699288 2 6 -0.011008536 0.001656851 -0.018245469 3 6 -0.011011532 -0.001655371 -0.018254025 4 6 0.004974208 -0.015241563 0.013694074 5 1 -0.001478236 -0.000387857 -0.000143278 6 1 -0.001479543 0.000388049 -0.000141793 7 6 -0.004300885 -0.014624254 0.020470444 8 1 -0.000368248 0.003917122 -0.011774334 9 6 -0.004296963 0.014617983 0.020475859 10 1 -0.000364453 -0.003917482 -0.011771369 11 1 0.001649083 0.000155327 0.003611743 12 1 0.001644209 -0.000151790 0.003607758 13 6 0.014048614 0.008923138 -0.000096468 14 1 -0.000765804 0.000223996 0.004953440 15 1 -0.005671754 -0.002515307 -0.003754203 16 6 0.014040198 -0.008923339 -0.000112701 17 1 -0.000761147 -0.000226950 0.004958311 18 1 -0.005671831 0.002518077 -0.003748424 19 8 -0.003981818 0.018078111 -0.000473562 20 8 -0.003991427 -0.018075269 -0.000468931 21 6 0.022880206 0.000000819 -0.021291052 22 1 -0.000565089 0.000000569 0.007631131 23 1 -0.008497398 -0.000000258 -0.002826437 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880206 RMS 0.009294807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480967 RMS 0.003590872 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 --- -0.04159 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 0.04644 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 --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43885 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55185 -0.55184 -0.18637 0.18633 0.14236 D67 R13 D33 D3 D34 1 -0.14234 0.13194 -0.12185 0.12185 -0.12041 RFO step: Lambda0=4.212620602D-03 Lambda=-1.19718551D-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)= 0.03929983 RMS(Int)= 0.00049621 Iteration 2 RMS(Cart)= 0.00048830 RMS(Int)= 0.00016072 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61894 R2 2.66063 -0.01156 0.00000 0.00281 0.00252 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04794 0.00085 0.00000 0.18362 0.18374 4.23168 R5 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R6 2.85369 0.00361 0.00000 0.00563 0.00559 2.85927 R7 2.62359 0.01191 0.00000 -0.00452 -0.00466 2.61894 R8 4.04790 0.00084 0.00000 0.18357 0.18369 4.23160 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02812 0.00529 0.00000 0.00886 0.00886 2.03698 R13 2.64440 0.00246 0.00000 -0.02294 -0.02278 2.62162 R14 2.66727 -0.00894 0.00000 -0.03078 -0.03086 2.63640 R15 2.02812 0.00529 0.00000 0.00886 0.00886 2.03699 R16 2.66726 -0.00893 0.00000 -0.03076 -0.03084 2.63642 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R19 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R20 2.08947 -0.00452 0.00000 -0.01017 -0.01017 2.07930 R21 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R23 2.74589 -0.01548 0.00000 -0.04370 -0.04349 2.70240 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06027 -0.00030 0.00000 0.00495 0.00480 2.06506 A2 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A3 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A4 1.70219 0.00253 0.00000 0.00323 0.00324 1.70543 A5 2.09654 -0.00077 0.00000 -0.00753 -0.00768 2.08886 A6 2.09455 0.00006 0.00000 0.00584 0.00599 2.10055 A7 1.71238 0.00001 0.00000 0.00306 0.00324 1.71563 A8 1.66223 0.00102 0.00000 -0.01265 -0.01281 1.64942 A9 2.01600 -0.00078 0.00000 0.00429 0.00428 2.02028 A10 1.70227 0.00253 0.00000 0.00322 0.00324 1.70550 A11 2.09657 -0.00077 0.00000 -0.00754 -0.00768 2.08888 A12 2.09446 0.00006 0.00000 0.00584 0.00599 2.10046 A13 1.71224 0.00002 0.00000 0.00309 0.00328 1.71552 A14 1.66234 0.00102 0.00000 -0.01264 -0.01281 1.64953 A15 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A16 2.06025 -0.00030 0.00000 0.00495 0.00480 2.06504 A17 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A18 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A19 1.53297 0.00226 0.00000 0.00137 0.00054 1.53350 A20 1.88255 -0.00061 0.00000 -0.00886 -0.00864 1.87390 A21 1.77897 0.00557 0.00000 0.01670 0.01662 1.79559 A22 2.29959 -0.00319 0.00000 -0.03815 -0.03823 2.26135 A23 1.94733 0.00302 0.00000 0.03836 0.03849 1.98582 A24 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A25 1.88254 -0.00061 0.00000 -0.00884 -0.00862 1.87392 A26 1.53312 0.00226 0.00000 0.00136 0.00053 1.53365 A27 1.77886 0.00557 0.00000 0.01671 0.01662 1.79548 A28 2.29956 -0.00319 0.00000 -0.03815 -0.03823 2.26133 A29 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A30 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A31 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A32 1.87871 0.00169 0.00000 0.00319 0.00325 1.88196 A33 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A34 1.83856 -0.00054 0.00000 -0.00058 -0.00060 1.83796 A35 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A36 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90288 A37 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A38 1.93892 -0.00149 0.00000 -0.00834 -0.00827 1.93065 A39 1.87877 0.00169 0.00000 0.00319 0.00325 1.88202 A40 1.92711 0.00171 0.00000 0.00919 0.00918 1.93629 A41 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A43 1.86978 0.00120 0.00000 -0.00281 -0.00281 1.86696 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A47 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89742 0.00171 0.00000 0.01535 0.01504 1.91246 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -1.13627 0.00079 0.00000 -0.00656 -0.00636 -1.14262 D2 -2.95071 -0.00061 0.00000 -0.01012 -0.01007 -2.96078 D3 0.61825 0.00355 0.00000 -0.01809 -0.01806 0.60019 D4 1.81395 -0.00074 0.00000 -0.03449 -0.03433 1.77962 D5 -0.00049 -0.00214 0.00000 -0.03805 -0.03805 -0.03854 D6 -2.71472 0.00202 0.00000 -0.04603 -0.04604 -2.76076 D7 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D8 2.95164 -0.00155 0.00000 -0.02834 -0.02846 2.92318 D9 -2.95175 0.00155 0.00000 0.02832 0.02845 -2.92330 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 -2.95415 -0.00331 0.00000 -0.04671 -0.04666 -3.00081 D12 0.99951 -0.00063 0.00000 -0.00379 -0.00369 0.99583 D13 -1.00640 0.00050 0.00000 -0.00646 -0.00622 -1.01263 D14 -0.82455 -0.00347 0.00000 -0.05298 -0.05302 -0.87757 D15 3.12912 -0.00079 0.00000 -0.01007 -0.01005 3.11906 D16 1.12320 0.00034 0.00000 -0.01273 -0.01259 1.11061 D17 1.21289 -0.00406 0.00000 -0.05065 -0.05071 1.16217 D18 -1.11664 -0.00138 0.00000 -0.00773 -0.00774 -1.12438 D19 -3.12255 -0.00025 0.00000 -0.01040 -0.01028 -3.13283 D20 -0.58806 -0.00301 0.00000 0.01883 0.01875 -0.56931 D21 -2.76268 -0.00298 0.00000 0.01338 0.01342 -2.74926 D22 1.51599 -0.00251 0.00000 0.01666 0.01667 1.53265 D23 1.18909 0.00059 0.00000 0.01617 0.01597 1.20506 D24 -0.98553 0.00062 0.00000 0.01072 0.01063 -0.97490 D25 -2.99005 0.00109 0.00000 0.01400 0.01388 -2.97617 D26 2.96202 0.00097 0.00000 0.01403 0.01391 2.97593 D27 0.78740 0.00100 0.00000 0.00857 0.00857 0.79597 D28 -1.21712 0.00147 0.00000 0.01186 0.01182 -1.20530 D29 1.13630 -0.00079 0.00000 0.00659 0.00638 1.14268 D30 -1.81393 0.00074 0.00000 0.03450 0.03435 -1.77958 D31 2.95063 0.00061 0.00000 0.01018 0.01013 2.96076 D32 0.00040 0.00214 0.00000 0.03810 0.03810 0.03850 D33 -0.61837 -0.00355 0.00000 0.01812 0.01808 -0.60029 D34 2.71459 -0.00202 0.00000 0.04604 0.04605 2.76064 D35 -0.99917 0.00063 0.00000 0.00380 0.00369 -0.99548 D36 2.95446 0.00331 0.00000 0.04671 0.04666 3.00112 D37 1.00670 -0.00050 0.00000 0.00647 0.00623 1.01293 D38 -3.12878 0.00079 0.00000 0.01007 0.01005 -3.11873 D39 0.82484 0.00347 0.00000 0.05298 0.05303 0.87787 D40 -1.12292 -0.00034 0.00000 0.01274 0.01260 -1.11032 D41 1.11692 0.00138 0.00000 0.00774 0.00775 1.12467 D42 -1.21264 0.00406 0.00000 0.05066 0.05072 -1.16191 D43 3.12279 0.00025 0.00000 0.01041 0.01029 3.13308 D44 2.76335 0.00298 0.00000 -0.01340 -0.01344 2.74991 D45 -1.51531 0.00251 0.00000 -0.01668 -0.01669 -1.53200 D46 0.58867 0.00301 0.00000 -0.01883 -0.01876 0.56992 D47 0.98607 -0.00062 0.00000 -0.01074 -0.01066 0.97541 D48 2.99059 -0.00109 0.00000 -0.01402 -0.01390 2.97669 D49 -1.18861 -0.00059 0.00000 -0.01617 -0.01597 -1.20458 D50 -0.78677 -0.00100 0.00000 -0.00864 -0.00864 -0.79541 D51 1.21775 -0.00147 0.00000 -0.01191 -0.01188 1.20587 D52 -2.96145 -0.00097 0.00000 -0.01407 -0.01395 -2.97540 D53 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D54 1.80742 0.00092 0.00000 -0.02770 -0.02737 1.78005 D55 -1.92022 -0.00472 0.00000 -0.01440 -0.01435 -1.93457 D56 -1.80763 -0.00092 0.00000 0.02770 0.02737 -1.78026 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.55554 -0.00564 0.00000 0.01330 0.01302 2.56856 D59 1.91994 0.00472 0.00000 0.01439 0.01434 1.93428 D60 -2.55562 0.00564 0.00000 -0.01331 -0.01303 -2.56865 D61 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D62 1.89201 0.00059 0.00000 0.01090 0.01098 1.90299 D63 -2.77841 0.00602 0.00000 0.02791 0.02800 -2.75041 D64 -0.09645 -0.00019 0.00000 0.01347 0.01338 -0.08307 D65 -1.89183 -0.00059 0.00000 -0.01091 -0.01099 -1.90282 D66 0.09657 0.00019 0.00000 -0.01346 -0.01336 0.08321 D67 2.77847 -0.00602 0.00000 -0.02791 -0.02800 2.75047 D68 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D69 2.18067 -0.00176 0.00000 -0.00411 -0.00419 2.17648 D70 -2.08876 -0.00132 0.00000 -0.00156 -0.00160 -2.09035 D71 -2.18154 0.00176 0.00000 0.00413 0.00420 -2.17733 D72 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00045 D73 2.01329 0.00044 0.00000 0.00258 0.00261 2.01590 D74 2.08787 0.00132 0.00000 0.00157 0.00161 2.08948 D75 -2.01424 -0.00044 0.00000 -0.00254 -0.00258 -2.01682 D76 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00047 D77 0.15264 0.00084 0.00000 -0.02008 -0.02008 0.13255 D78 2.17549 0.00393 0.00000 0.01703 0.01730 2.19279 D79 -1.88899 -0.00396 0.00000 -0.05223 -0.05245 -1.94144 D80 -0.15268 -0.00084 0.00000 0.02007 0.02008 -0.13260 D81 -2.17554 -0.00393 0.00000 -0.01704 -0.01731 -2.19284 D82 1.88893 0.00396 0.00000 0.05222 0.05244 1.94138 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190830 0.001800 NO RMS Displacement 0.039256 0.001200 NO Predicted change in Energy=-4.008333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656826 -0.704803 1.485588 2 6 0 1.032398 -1.362091 0.324733 3 6 0 1.032147 1.362044 0.325000 4 6 0 0.656651 0.704472 1.485719 5 1 0 0.180075 -1.248726 2.297065 6 1 0 0.179729 1.248129 2.297273 7 6 0 -0.672449 -0.693675 -0.964150 8 1 0 -0.319975 -1.380298 -1.716636 9 6 0 -0.672421 0.693626 -0.964175 10 1 0 -0.319912 1.380191 -1.716699 11 1 0 0.880393 2.436974 0.241071 12 1 0 0.880906 -2.437050 0.240666 13 6 0 2.098499 0.776378 -0.574578 14 1 0 2.001509 1.169907 -1.597520 15 1 0 3.076822 1.135537 -0.216229 16 6 0 2.098441 -0.776057 -0.574975 17 1 0 2.000955 -1.169056 -1.598082 18 1 0 3.076899 -1.135483 -0.217273 19 8 0 -1.789329 -1.150944 -0.264256 20 8 0 -1.789353 1.150968 -0.264388 21 6 0 -2.441774 0.000042 0.278525 22 1 0 -3.493603 0.000016 -0.037841 23 1 0 -2.338700 0.000097 1.370499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385881 0.000000 3 C 2.399935 2.724135 0.000000 4 C 1.409276 2.399950 1.385881 0.000000 5 H 1.087032 2.151604 3.381004 2.168038 0.000000 6 H 2.168040 3.381007 2.151617 1.087031 2.496854 7 C 2.787169 2.239308 2.965389 3.118202 3.416197 8 H 3.415359 2.448761 3.676541 3.944001 4.046870 9 C 3.118308 2.965412 2.239265 2.787209 3.890394 10 H 3.944092 3.676452 2.448862 3.415517 4.824054 11 H 3.386675 3.803025 1.088829 2.144941 4.278077 12 H 2.144929 1.088831 3.803038 3.386681 2.476299 13 C 2.918322 2.553112 1.513061 2.515735 4.003465 14 H 3.850749 3.323439 2.161635 3.395827 4.933072 15 H 3.484166 3.272683 2.127188 2.989928 4.515805 16 C 2.515800 1.513062 2.553119 2.918422 3.485994 17 H 3.395767 2.161616 3.323146 3.850596 4.300479 18 H 2.990313 2.127230 3.273028 3.484712 3.837487 19 O 3.040506 2.890266 3.824011 3.533809 3.232411 20 O 3.534133 3.824239 2.890120 3.040587 4.024701 21 C 3.399284 3.731944 3.731666 3.399085 3.536668 22 H 4.477016 4.740409 4.740167 4.476841 4.528471 23 H 3.079498 3.783316 3.782932 3.079212 2.960120 6 7 8 9 10 6 H 0.000000 7 C 3.890204 0.000000 8 H 4.823878 1.077926 0.000000 9 C 3.416237 1.387301 2.234184 0.000000 10 H 4.047105 2.234173 2.760489 1.077927 0.000000 11 H 2.476339 3.696598 4.454780 2.627377 2.527921 12 H 4.278063 2.627518 2.527820 3.696701 4.454724 13 C 3.485937 3.160850 3.435778 2.799399 2.741850 14 H 4.300514 3.320262 3.450655 2.788884 2.333970 15 H 3.837124 4.238210 4.485407 3.848575 3.721433 16 C 4.003573 2.799298 2.741757 3.160557 3.435312 17 H 4.932893 2.788359 2.333538 3.319392 3.449515 18 H 4.516430 3.848458 3.721126 4.238031 4.484999 19 O 4.024198 1.395123 2.078704 2.267115 3.267326 20 O 3.232465 2.267123 3.267323 1.395134 2.078703 21 C 3.536289 2.270682 3.223047 2.270676 3.223046 22 H 4.528124 3.049290 3.846496 3.049304 3.846526 23 H 2.959557 2.950983 3.938418 2.950961 3.938395 11 12 13 14 15 11 H 0.000000 12 H 4.874024 0.000000 13 C 2.215094 3.531752 0.000000 14 H 2.498555 4.200573 1.100311 0.000000 15 H 2.593677 4.218314 1.102054 1.750841 0.000000 16 C 3.531733 2.215075 1.552435 2.200402 2.177182 17 H 4.200190 2.498662 2.200407 2.338963 2.894504 18 H 4.218669 2.593485 2.177188 2.894196 2.271021 19 O 4.500659 3.006522 4.350412 4.640517 5.376777 20 O 3.006134 4.501026 3.918153 4.018486 4.866437 21 C 4.120295 4.120807 4.684502 4.962952 5.655884 22 H 5.014817 5.015295 5.671193 5.830737 6.670210 23 H 4.192438 4.193098 4.906595 5.386558 5.756284 16 17 18 19 20 16 C 0.000000 17 H 1.100317 0.000000 18 H 1.102052 1.750833 0.000000 19 O 3.918143 4.018168 4.866480 0.000000 20 O 4.350267 4.639793 5.376847 2.301912 0.000000 21 C 4.684478 4.962488 5.656057 1.430057 1.430048 22 H 5.671133 5.830201 6.670311 2.068942 2.068932 23 H 4.906679 5.386278 5.756672 2.073433 2.073437 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096828 1.821324 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700378 0.704802 1.465493 2 6 0 -1.042443 1.362087 0.294325 3 6 0 -1.042188 -1.362048 0.294601 4 6 0 -0.700201 -0.704474 1.465630 5 1 0 -0.247142 1.248726 2.290333 6 1 0 -0.246791 -1.248128 2.290552 7 6 0 0.698736 0.693678 -0.945040 8 1 0 0.368027 1.380299 -1.707343 9 6 0 0.698715 -0.693623 -0.945065 10 1 0 0.367976 -1.380190 -1.707407 11 1 0 -0.888081 -2.436977 0.215067 12 1 0 -0.888603 2.437047 0.214645 13 6 0 -2.082255 -0.776387 -0.635245 14 1 0 -1.955911 -1.169915 -1.654979 15 1 0 -3.070468 -1.135550 -0.305155 16 6 0 -2.082192 0.776048 -0.635642 17 1 0 -1.955351 1.169047 -1.655525 18 1 0 -3.070525 1.135471 -0.306201 19 8 0 1.795044 1.150952 -0.213344 20 8 0 1.795081 -1.150960 -0.213474 21 6 0 2.431628 -0.000031 0.347960 22 1 0 3.492113 -0.000001 0.061947 23 1 0 2.297221 -0.000086 1.436521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376462 1.0404308 0.9659590 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 653.9144629603 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 0.013855 -0.000002 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) = -500.489121175 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002931901 0.004702996 0.004935024 2 6 -0.004613160 0.000730318 -0.006798231 3 6 -0.004615514 -0.000730227 -0.006802196 4 6 0.002929856 -0.004703314 0.004933009 5 1 -0.000908089 -0.000056857 -0.000293414 6 1 -0.000908722 0.000056738 -0.000293153 7 6 -0.000439161 -0.006636547 0.006950193 8 1 -0.000162617 0.002436939 -0.004638874 9 6 -0.000437784 0.006634757 0.006953112 10 1 -0.000160991 -0.002436942 -0.004637426 11 1 0.000905488 0.000172198 0.001927797 12 1 0.000902612 -0.000170970 0.001925381 13 6 0.004722665 0.002881174 0.000220790 14 1 -0.000433177 0.000035657 0.001383344 15 1 -0.001479708 -0.000606535 -0.001112863 16 6 0.004719665 -0.002880945 0.000215634 17 1 -0.000430864 -0.000037050 0.001384910 18 1 -0.001479959 0.000607739 -0.001110692 19 8 -0.001786564 0.004431419 -0.000188662 20 8 -0.001788691 -0.004430447 -0.000188497 21 6 0.005964344 -0.000000129 -0.006585234 22 1 -0.000466698 0.000000180 0.002491029 23 1 -0.002964833 -0.000000150 -0.000670981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953112 RMS 0.003209243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888102 RMS 0.001174801 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 --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25518 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31909 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41744 0.43865 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55902 -0.55900 -0.17962 0.17959 0.14576 D67 R13 D33 D3 D34 1 -0.14573 0.12718 -0.11963 0.11962 -0.11606 RFO step: Lambda0=5.902076921D-04 Lambda=-2.37002262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504516 RMS(Int)= 0.00048790 Iteration 2 RMS(Cart)= 0.00053711 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R2 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23168 0.00085 0.00000 0.11067 0.11070 4.34238 R5 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R6 2.85927 0.00121 0.00000 0.00297 0.00296 2.86223 R7 2.61894 0.00389 0.00000 -0.00450 -0.00454 2.61439 R8 4.23160 0.00085 0.00000 0.11058 0.11062 4.34221 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R13 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R14 2.63640 -0.00146 0.00000 -0.01139 -0.01140 2.62500 R15 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R16 2.63642 -0.00146 0.00000 -0.01138 -0.01140 2.62502 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R20 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.70242 -0.00359 0.00000 -0.01189 -0.01185 2.69057 R23 2.70240 -0.00359 0.00000 -0.01189 -0.01184 2.69055 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A2 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A3 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A4 1.70543 0.00112 0.00000 0.00244 0.00246 1.70790 A5 2.08886 -0.00032 0.00000 -0.00968 -0.00979 2.07907 A6 2.10055 -0.00011 0.00000 0.00309 0.00315 2.10370 A7 1.71563 0.00006 0.00000 0.01319 0.01328 1.72890 A8 1.64942 0.00032 0.00000 -0.00910 -0.00918 1.64023 A9 2.02028 -0.00020 0.00000 0.00408 0.00412 2.02440 A10 1.70550 0.00112 0.00000 0.00244 0.00247 1.70797 A11 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A12 2.10046 -0.00011 0.00000 0.00311 0.00317 2.10362 A13 1.71552 0.00007 0.00000 0.01323 0.01332 1.72884 A14 1.64953 0.00032 0.00000 -0.00911 -0.00919 1.64034 A15 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A16 2.06504 -0.00011 0.00000 0.00317 0.00311 2.06815 A17 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A18 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A19 1.53350 0.00095 0.00000 0.01032 0.00996 1.54347 A20 1.87390 -0.00034 0.00000 -0.00523 -0.00516 1.86875 A21 1.79559 0.00236 0.00000 0.01202 0.01202 1.80761 A22 2.26135 -0.00151 0.00000 -0.03792 -0.03789 2.22347 A23 1.98582 0.00117 0.00000 0.02802 0.02796 2.01377 A24 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A25 1.87392 -0.00033 0.00000 -0.00521 -0.00514 1.86879 A26 1.53365 0.00095 0.00000 0.01031 0.00995 1.54359 A27 1.79548 0.00236 0.00000 0.01204 0.01204 1.80752 A28 2.26133 -0.00151 0.00000 -0.03793 -0.03789 2.22344 A29 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A30 1.98580 0.00117 0.00000 0.02802 0.02795 2.01375 A31 1.93069 -0.00058 0.00000 -0.00580 -0.00577 1.92492 A32 1.88196 0.00060 0.00000 0.00301 0.00304 1.88500 A33 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A34 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A35 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A36 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A37 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A38 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A39 1.88202 0.00060 0.00000 0.00300 0.00302 1.88504 A40 1.93629 0.00054 0.00000 0.00178 0.00179 1.93807 A41 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A42 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91244 0.00062 0.00000 0.00442 0.00446 1.91691 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91246 0.00062 0.00000 0.00443 0.00447 1.91692 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14262 0.00029 0.00000 -0.00342 -0.00334 -1.14596 D2 -2.96078 -0.00040 0.00000 -0.01782 -0.01776 -2.97854 D3 0.60019 0.00134 0.00000 -0.01194 -0.01193 0.58825 D4 1.77962 -0.00043 0.00000 -0.03388 -0.03382 1.74580 D5 -0.03854 -0.00112 0.00000 -0.04828 -0.04823 -0.08678 D6 -2.76076 0.00062 0.00000 -0.04240 -0.04241 -2.80317 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 2.92318 -0.00073 0.00000 -0.03063 -0.03069 2.89249 D9 -2.92330 0.00073 0.00000 0.03064 0.03070 -2.89259 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 -3.00081 -0.00161 0.00000 -0.04060 -0.04060 -3.04140 D12 0.99583 -0.00027 0.00000 -0.00276 -0.00272 0.99310 D13 -1.01263 -0.00004 0.00000 -0.00867 -0.00850 -1.02112 D14 -0.87757 -0.00164 0.00000 -0.04678 -0.04679 -0.92436 D15 3.11906 -0.00031 0.00000 -0.00894 -0.00892 3.11015 D16 1.11061 -0.00007 0.00000 -0.01484 -0.01469 1.09592 D17 1.16217 -0.00176 0.00000 -0.04231 -0.04235 1.11982 D18 -1.12438 -0.00043 0.00000 -0.00447 -0.00448 -1.12886 D19 -3.13283 -0.00020 0.00000 -0.01038 -0.01025 3.14010 D20 -0.56931 -0.00117 0.00000 0.01215 0.01213 -0.55718 D21 -2.74926 -0.00111 0.00000 0.01409 0.01409 -2.73517 D22 1.53265 -0.00098 0.00000 0.01511 0.01511 1.54776 D23 1.20506 0.00033 0.00000 0.01005 0.01000 1.21506 D24 -0.97490 0.00039 0.00000 0.01199 0.01196 -0.96294 D25 -2.97617 0.00052 0.00000 0.01301 0.01298 -2.96319 D26 2.97593 0.00053 0.00000 0.02099 0.02098 2.99691 D27 0.79597 0.00059 0.00000 0.02292 0.02294 0.81891 D28 -1.20530 0.00072 0.00000 0.02394 0.02395 -1.18134 D29 1.14268 -0.00029 0.00000 0.00343 0.00335 1.14603 D30 -1.77958 0.00043 0.00000 0.03390 0.03383 -1.74575 D31 2.96076 0.00040 0.00000 0.01789 0.01782 2.97858 D32 0.03850 0.00112 0.00000 0.04835 0.04830 0.08680 D33 -0.60029 -0.00134 0.00000 0.01196 0.01195 -0.58833 D34 2.76064 -0.00062 0.00000 0.04243 0.04244 2.80307 D35 -0.99548 0.00027 0.00000 0.00272 0.00268 -0.99280 D36 3.00112 0.00161 0.00000 0.04057 0.04057 3.04169 D37 1.01293 0.00004 0.00000 0.00864 0.00847 1.02140 D38 -3.11873 0.00031 0.00000 0.00890 0.00888 -3.10986 D39 0.87787 0.00164 0.00000 0.04675 0.04676 0.92463 D40 -1.11032 0.00007 0.00000 0.01482 0.01466 -1.09566 D41 1.12467 0.00043 0.00000 0.00444 0.00445 1.12912 D42 -1.16191 0.00176 0.00000 0.04229 0.04233 -1.11958 D43 3.13308 0.00020 0.00000 0.01036 0.01024 -3.13987 D44 2.74991 0.00111 0.00000 -0.01422 -0.01422 2.73569 D45 -1.53200 0.00098 0.00000 -0.01523 -0.01523 -1.54722 D46 0.56992 0.00117 0.00000 -0.01226 -0.01224 0.55768 D47 0.97541 -0.00039 0.00000 -0.01212 -0.01209 0.96332 D48 2.97669 -0.00052 0.00000 -0.01313 -0.01310 2.96359 D49 -1.20458 -0.00033 0.00000 -0.01016 -0.01011 -1.21469 D50 -0.79541 -0.00059 0.00000 -0.02309 -0.02311 -0.81851 D51 1.20587 -0.00072 0.00000 -0.02411 -0.02412 1.18176 D52 -2.97540 -0.00053 0.00000 -0.02114 -0.02113 -2.99652 D53 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00018 D54 1.78005 0.00026 0.00000 -0.00920 -0.00915 1.77091 D55 -1.93457 -0.00208 0.00000 -0.01241 -0.01237 -1.94694 D56 -1.78026 -0.00026 0.00000 0.00924 0.00919 -1.77108 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D58 2.56856 -0.00234 0.00000 -0.00320 -0.00321 2.56535 D59 1.93428 0.00208 0.00000 0.01243 0.01240 1.94667 D60 -2.56865 0.00234 0.00000 0.00321 0.00322 -2.56543 D61 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D62 1.90299 0.00032 0.00000 0.03269 0.03266 1.93565 D63 -2.75041 0.00275 0.00000 0.05689 0.05715 -2.69326 D64 -0.08307 -0.00001 0.00000 0.03192 0.03182 -0.05125 D65 -1.90282 -0.00032 0.00000 -0.03272 -0.03269 -1.93551 D66 0.08321 0.00001 0.00000 -0.03192 -0.03181 0.05140 D67 2.75047 -0.00275 0.00000 -0.05690 -0.05717 2.69331 D68 -0.00040 0.00000 0.00000 0.00007 0.00007 -0.00033 D69 2.17648 -0.00067 0.00000 -0.00601 -0.00603 2.17045 D70 -2.09035 -0.00050 0.00000 -0.00429 -0.00430 -2.09465 D71 -2.17733 0.00068 0.00000 0.00617 0.00619 -2.17115 D72 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00036 D73 2.01590 0.00017 0.00000 0.00181 0.00182 2.01772 D74 2.08948 0.00050 0.00000 0.00445 0.00445 2.09394 D75 -2.01682 -0.00017 0.00000 -0.00163 -0.00164 -2.01846 D76 -0.00047 0.00000 0.00000 0.00009 0.00009 -0.00038 D77 0.13255 0.00015 0.00000 -0.05046 -0.05045 0.08210 D78 2.19279 0.00124 0.00000 -0.02876 -0.02872 2.16407 D79 -1.94144 -0.00147 0.00000 -0.06286 -0.06285 -2.00428 D80 -0.13260 -0.00015 0.00000 0.05045 0.05045 -0.08215 D81 -2.19284 -0.00124 0.00000 0.02876 0.02872 -2.16412 D82 1.94138 0.00147 0.00000 0.06286 0.06284 2.00422 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217437 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-9.749569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706066 -0.705728 1.509591 2 6 0 1.065748 -1.365662 0.348076 3 6 0 1.065499 1.365603 0.348340 4 6 0 0.705899 0.705387 1.509723 5 1 0 0.213520 -1.246552 2.314246 6 1 0 0.213190 1.245946 2.314457 7 6 0 -0.701487 -0.691036 -0.956550 8 1 0 -0.339166 -1.347153 -1.734629 9 6 0 -0.701452 0.691025 -0.956541 10 1 0 -0.339096 1.347110 -1.734634 11 1 0 0.923213 2.443252 0.285664 12 1 0 0.923670 -2.443329 0.285219 13 6 0 2.110425 0.779076 -0.578062 14 1 0 1.982380 1.173668 -1.594984 15 1 0 3.095505 1.137866 -0.249293 16 6 0 2.110393 -0.778771 -0.578410 17 1 0 1.981964 -1.172910 -1.595463 18 1 0 3.095582 -1.137752 -0.250177 19 8 0 -1.813377 -1.149159 -0.261285 20 8 0 -1.813392 1.149197 -0.261364 21 6 0 -2.486565 0.000036 0.242043 22 1 0 -3.530022 0.000021 -0.105397 23 1 0 -2.453763 0.000064 1.338762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383474 0.000000 3 C 2.401689 2.731265 0.000000 4 C 1.411116 2.401700 1.383477 0.000000 5 H 1.087457 2.146230 3.378463 2.167894 0.000000 6 H 2.167895 3.378462 2.146244 1.087457 2.492498 7 C 2.839590 2.297888 3.009109 3.164369 3.441503 8 H 3.468271 2.512327 3.697416 3.978807 4.087662 9 C 3.164465 3.009151 2.297800 2.839595 3.910170 10 H 3.978882 3.697351 2.512371 3.468382 4.840031 11 H 3.385443 3.812091 1.088807 2.136754 4.270066 12 H 2.136748 1.088808 3.812094 3.385446 2.460394 13 C 2.921500 2.559098 1.514630 2.517334 4.008350 14 H 3.847011 3.326243 2.157317 3.389380 4.926298 15 H 3.493126 3.277868 2.128369 2.998566 4.534647 16 C 2.517383 1.514629 2.559103 2.921580 3.490617 17 H 3.389326 2.157301 3.326007 3.846885 4.291695 18 H 2.998869 2.128398 3.278147 3.493565 3.859325 19 O 3.111306 2.950857 3.870865 3.594796 3.278896 20 O 3.595094 3.871096 2.950692 3.111357 4.059773 21 C 3.506805 3.807270 3.806998 3.506617 3.624703 22 H 4.588106 4.815790 4.815549 4.587939 4.628470 23 H 3.242198 3.903028 3.902670 3.241939 3.101616 6 7 8 9 10 6 H 0.000000 7 C 3.909989 0.000000 8 H 4.839872 1.080358 0.000000 9 C 3.441502 1.382061 2.211525 0.000000 10 H 4.087834 2.211511 2.694263 1.080360 0.000000 11 H 2.460422 3.742526 4.476868 2.693122 2.622318 12 H 4.270051 2.693261 2.622240 3.742615 4.476808 13 C 3.490578 3.195517 3.443689 2.838600 2.767756 14 H 4.291735 3.329844 3.429812 2.800626 2.332131 15 H 3.859046 4.273435 4.492049 3.888027 3.747867 16 C 4.008433 2.838548 2.767714 3.195271 3.443286 17 H 4.926145 2.800236 2.331817 3.329144 3.428876 18 H 4.535146 3.887962 3.747658 4.273271 4.491678 19 O 4.059304 1.389089 2.093620 2.259654 3.252018 20 O 3.278910 2.259662 3.252018 1.389102 2.093619 21 C 3.624344 2.258476 3.214573 2.258473 3.214573 22 H 4.628138 3.033584 3.827642 3.033602 3.827671 23 H 3.101103 2.969267 3.966390 2.969248 3.966372 11 12 13 14 15 11 H 0.000000 12 H 4.886580 0.000000 13 C 2.219228 3.540838 0.000000 14 H 2.504099 4.211733 1.098284 0.000000 15 H 2.590186 4.222266 1.098728 1.746773 0.000000 16 C 3.540826 2.219217 1.557847 2.204955 2.179968 17 H 4.211439 2.504180 2.204962 2.346578 2.896866 18 H 4.222546 2.590055 2.179971 2.896616 2.275618 19 O 4.549010 3.076518 4.383453 4.645648 5.415510 20 O 3.076170 4.549341 3.953938 4.023311 4.908926 21 C 4.194972 4.195426 4.734110 4.972278 5.718005 22 H 5.094469 5.094891 5.713579 5.829485 6.724062 23 H 4.299087 4.299671 5.011276 5.446428 5.883102 16 17 18 19 20 16 C 0.000000 17 H 1.098288 0.000000 18 H 1.098727 1.746761 0.000000 19 O 3.953951 4.023084 4.908985 0.000000 20 O 4.383340 4.645076 5.415560 2.298356 0.000000 21 C 4.734101 4.971920 5.718148 1.423788 1.423780 22 H 5.713541 5.829070 6.724145 2.071663 2.071654 23 H 5.011352 5.446211 5.883416 2.071463 2.071469 21 22 23 21 C 0.000000 22 H 1.099781 0.000000 23 H 1.097209 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771985 0.705733 1.471708 2 6 0 -1.079898 1.365656 0.295404 3 6 0 -1.079636 -1.365609 0.295697 4 6 0 -0.771810 -0.705383 1.471857 5 1 0 -0.315550 1.246567 2.297377 6 1 0 -0.315206 -1.245932 2.297619 7 6 0 0.743368 0.691038 -0.929700 8 1 0 0.415842 1.347146 -1.723062 9 6 0 0.743346 -0.691023 -0.929684 10 1 0 0.415798 -1.347117 -1.723051 11 1 0 -0.934704 -2.443257 0.239390 12 1 0 -0.935186 2.443323 0.238891 13 6 0 -2.082529 -0.779099 -0.676060 14 1 0 -1.909586 -1.173696 -1.686314 15 1 0 -3.081196 -1.137896 -0.391222 16 6 0 -2.082497 0.778748 -0.676418 17 1 0 -1.909171 1.172882 -1.686790 18 1 0 -3.081255 1.137722 -0.392124 19 8 0 1.823383 1.149176 -0.185896 20 8 0 1.823423 -1.149180 -0.185958 21 6 0 2.473639 -0.000010 0.346750 22 1 0 3.531455 0.000014 0.045845 23 1 0 2.392316 -0.000030 1.440941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282052 1.0116540 0.9431903 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 650.1562708301 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000005 0.008542 -0.000002 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) = -500.490149306 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393772 0.000458494 0.000594714 2 6 -0.000535400 0.000004022 -0.000933134 3 6 -0.000535687 -0.000003523 -0.000933052 4 6 0.000393579 -0.000458602 0.000593779 5 1 0.000031120 0.000000607 0.000052755 6 1 0.000031229 -0.000000554 0.000052845 7 6 0.000666351 -0.001225684 0.000487682 8 1 -0.000239983 0.000255084 -0.000524467 9 6 0.000666007 0.001225195 0.000488534 10 1 -0.000239593 -0.000254795 -0.000524018 11 1 0.000220144 0.000046322 0.000260894 12 1 0.000219562 -0.000046219 0.000260482 13 6 0.000501228 0.000109402 0.000202402 14 1 -0.000090928 -0.000019616 0.000022701 15 1 0.000050142 0.000021998 -0.000075345 16 6 0.000501238 -0.000109702 0.000202139 17 1 -0.000090165 0.000019189 0.000022713 18 1 0.000049903 -0.000021543 -0.000074565 19 8 -0.000622847 0.000157381 0.000094795 20 8 -0.000622722 -0.000157476 0.000094824 21 6 -0.000492003 0.000000001 0.000082508 22 1 -0.000063377 -0.000000003 -0.000240747 23 1 -0.000191573 0.000000020 -0.000208441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225684 RMS 0.000399931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850627 RMS 0.000235444 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19023 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31513 0.31907 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41739 0.43850 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56208 -0.56205 -0.17464 0.17461 0.15435 D67 R13 D33 D3 D20 1 -0.15433 0.12449 -0.11765 0.11764 -0.11195 RFO step: Lambda0=7.301607326D-06 Lambda=-1.89220781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395449 RMS(Int)= 0.00047475 Iteration 2 RMS(Cart)= 0.00056905 RMS(Int)= 0.00011882 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 4.34238 0.00051 0.00000 0.02102 0.02101 4.36339 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R7 2.61439 0.00051 0.00000 -0.00038 -0.00040 2.61399 R8 4.34221 0.00051 0.00000 0.02161 0.02160 4.36382 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00062 0.00065 2.86289 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R12 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R13 2.61172 0.00085 0.00000 0.00048 0.00047 2.61219 R14 2.62500 0.00072 0.00000 0.00079 0.00079 2.62579 R15 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R16 2.62502 0.00072 0.00000 0.00071 0.00071 2.62573 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R21 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R22 2.69057 0.00007 0.00000 -0.00005 -0.00006 2.69051 R23 2.69055 0.00007 0.00000 0.00000 -0.00001 2.69054 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06817 0.00000 0.00000 0.00063 0.00065 2.06882 A2 2.09642 0.00003 0.00000 0.00037 0.00036 2.09678 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A4 1.70790 0.00034 0.00000 -0.00016 -0.00013 1.70777 A5 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A6 2.10370 -0.00013 0.00000 0.00016 0.00016 2.10385 A7 1.72890 -0.00001 0.00000 0.00565 0.00566 1.73456 A8 1.64023 -0.00002 0.00000 -0.00091 -0.00095 1.63929 A9 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02419 A10 1.70797 0.00034 0.00000 -0.00033 -0.00030 1.70767 A11 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A12 2.10362 -0.00013 0.00000 0.00029 0.00029 2.10391 A13 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A14 1.64034 -0.00002 0.00000 -0.00111 -0.00115 1.63919 A15 2.02441 0.00000 0.00000 -0.00024 -0.00020 2.02421 A16 2.06815 0.00000 0.00000 0.00067 0.00069 2.06885 A17 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A18 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A19 1.54347 -0.00001 0.00000 0.00377 0.00373 1.54720 A20 1.86875 -0.00012 0.00000 -0.00108 -0.00107 1.86767 A21 1.80761 0.00078 0.00000 0.00149 0.00162 1.80922 A22 2.22347 -0.00006 0.00000 -0.00606 -0.00599 2.21747 A23 2.01377 0.00004 0.00000 0.00355 0.00365 2.01743 A24 1.90691 -0.00029 0.00000 0.00027 0.00006 1.90697 A25 1.86879 -0.00012 0.00000 -0.00123 -0.00122 1.86756 A26 1.54359 -0.00001 0.00000 0.00351 0.00348 1.54707 A27 1.80752 0.00078 0.00000 0.00154 0.00166 1.80918 A28 2.22344 -0.00006 0.00000 -0.00595 -0.00588 2.21755 A29 1.90691 -0.00029 0.00000 0.00031 0.00010 1.90701 A30 2.01375 0.00004 0.00000 0.00361 0.00372 2.01747 A31 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A32 1.88500 0.00007 0.00000 0.00085 0.00085 1.88585 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A34 1.83824 0.00000 0.00000 -0.00005 -0.00005 1.83819 A35 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A36 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A37 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A38 1.92489 -0.00007 0.00000 -0.00135 -0.00134 1.92355 A39 1.88504 0.00007 0.00000 0.00079 0.00079 1.88583 A40 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A41 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A42 1.83822 0.00000 0.00000 -0.00001 -0.00001 1.83820 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91691 0.00009 0.00000 -0.00177 -0.00161 1.91529 A48 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00183 -0.00166 1.91526 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14596 0.00008 0.00000 -0.00134 -0.00130 -1.14726 D2 -2.97854 -0.00011 0.00000 -0.00740 -0.00738 -2.98591 D3 0.58825 0.00023 0.00000 -0.00247 -0.00247 0.58579 D4 1.74580 0.00005 0.00000 0.00100 0.00102 1.74682 D5 -0.08678 -0.00014 0.00000 -0.00506 -0.00506 -0.09183 D6 -2.80317 0.00020 0.00000 -0.00013 -0.00015 -2.80331 D7 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D8 2.89249 -0.00002 0.00000 0.00247 0.00246 2.89495 D9 -2.89259 0.00002 0.00000 -0.00243 -0.00242 -2.89501 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -3.04140 -0.00020 0.00000 -0.00567 -0.00565 -3.04705 D12 0.99310 -0.00011 0.00000 -0.00038 -0.00042 0.99269 D13 -1.02112 -0.00009 0.00000 -0.00092 -0.00077 -1.02190 D14 -0.92436 -0.00012 0.00000 -0.00609 -0.00609 -0.93045 D15 3.11015 -0.00003 0.00000 -0.00080 -0.00086 3.10929 D16 1.09592 -0.00001 0.00000 -0.00134 -0.00121 1.09471 D17 1.11982 -0.00012 0.00000 -0.00562 -0.00559 1.11423 D18 -1.12886 -0.00003 0.00000 -0.00033 -0.00036 -1.12922 D19 3.14010 -0.00001 0.00000 -0.00087 -0.00072 3.13939 D20 -0.55718 -0.00022 0.00000 0.00213 0.00214 -0.55504 D21 -2.73517 -0.00020 0.00000 0.00424 0.00424 -2.73093 D22 1.54776 -0.00020 0.00000 0.00453 0.00453 1.55229 D23 1.21506 0.00014 0.00000 0.00142 0.00143 1.21649 D24 -0.96294 0.00016 0.00000 0.00353 0.00354 -0.95940 D25 -2.96319 0.00016 0.00000 0.00382 0.00382 -2.95937 D26 2.99691 0.00011 0.00000 0.00727 0.00728 3.00419 D27 0.81891 0.00014 0.00000 0.00938 0.00939 0.82830 D28 -1.18134 0.00013 0.00000 0.00967 0.00967 -1.17167 D29 1.14603 -0.00008 0.00000 0.00125 0.00122 1.14725 D30 -1.74575 -0.00005 0.00000 -0.00110 -0.00112 -1.74687 D31 2.97858 0.00011 0.00000 0.00727 0.00725 2.98583 D32 0.08680 0.00014 0.00000 0.00492 0.00492 0.09172 D33 -0.58833 -0.00023 0.00000 0.00270 0.00270 -0.58564 D34 2.80307 -0.00020 0.00000 0.00035 0.00036 2.80343 D35 -0.99280 0.00011 0.00000 -0.00001 0.00003 -0.99277 D36 3.04169 0.00020 0.00000 0.00530 0.00528 3.04696 D37 1.02140 0.00009 0.00000 0.00054 0.00040 1.02180 D38 -3.10986 0.00003 0.00000 0.00045 0.00050 -3.10935 D39 0.92463 0.00012 0.00000 0.00575 0.00575 0.93037 D40 -1.09566 0.00001 0.00000 0.00099 0.00086 -1.09479 D41 1.12912 0.00003 0.00000 0.00001 0.00004 1.12916 D42 -1.11958 0.00012 0.00000 0.00532 0.00529 -1.11429 D43 -3.13987 0.00001 0.00000 0.00056 0.00041 -3.13946 D44 2.73569 0.00020 0.00000 -0.00503 -0.00503 2.73066 D45 -1.54722 0.00020 0.00000 -0.00534 -0.00534 -1.55256 D46 0.55768 0.00022 0.00000 -0.00291 -0.00292 0.55476 D47 0.96332 -0.00016 0.00000 -0.00402 -0.00403 0.95929 D48 2.96359 -0.00016 0.00000 -0.00433 -0.00433 2.95926 D49 -1.21469 -0.00014 0.00000 -0.00190 -0.00191 -1.21660 D50 -0.81851 -0.00014 0.00000 -0.00983 -0.00983 -0.82835 D51 1.18176 -0.00013 0.00000 -0.01014 -0.01014 1.17161 D52 -2.99652 -0.00011 0.00000 -0.00771 -0.00772 -3.00424 D53 -0.00018 0.00000 0.00000 0.00022 0.00022 0.00005 D54 1.77091 -0.00014 0.00000 0.00112 0.00111 1.77202 D55 -1.94694 -0.00071 0.00000 -0.00110 -0.00114 -1.94808 D56 -1.77108 0.00014 0.00000 -0.00109 -0.00108 -1.77216 D57 0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00018 D58 2.56535 -0.00058 0.00000 -0.00241 -0.00245 2.56290 D59 1.94667 0.00071 0.00000 0.00154 0.00159 1.94826 D60 -2.56543 0.00058 0.00000 0.00244 0.00248 -2.56295 D61 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D62 1.93565 0.00018 0.00000 0.04138 0.04137 1.97702 D63 -2.69326 0.00058 0.00000 0.04743 0.04749 -2.64577 D64 -0.05125 0.00006 0.00000 0.04177 0.04178 -0.00948 D65 -1.93551 -0.00018 0.00000 -0.04161 -0.04159 -1.97710 D66 0.05140 -0.00006 0.00000 -0.04212 -0.04212 0.00927 D67 2.69331 -0.00058 0.00000 -0.04741 -0.04746 2.64585 D68 -0.00033 0.00000 0.00000 0.00049 0.00049 0.00016 D69 2.17045 -0.00007 0.00000 -0.00178 -0.00178 2.16867 D70 -2.09465 -0.00007 0.00000 -0.00165 -0.00165 -2.09630 D71 -2.17115 0.00007 0.00000 0.00280 0.00279 -2.16835 D72 -0.00036 0.00000 0.00000 0.00052 0.00052 0.00016 D73 2.01772 0.00000 0.00000 0.00066 0.00066 2.01838 D74 2.09394 0.00007 0.00000 0.00270 0.00270 2.09663 D75 -2.01846 0.00000 0.00000 0.00043 0.00043 -2.01804 D76 -0.00038 0.00000 0.00000 0.00056 0.00056 0.00018 D77 0.08210 -0.00009 0.00000 -0.06707 -0.06706 0.01504 D78 2.16407 -0.00022 0.00000 -0.06452 -0.06461 2.09946 D79 -2.00428 -0.00016 0.00000 -0.06478 -0.06468 -2.06896 D80 -0.08215 0.00009 0.00000 0.06720 0.06719 -0.01496 D81 -2.16412 0.00022 0.00000 0.06465 0.06474 -2.09938 D82 2.00422 0.00016 0.00000 0.06494 0.06484 2.06906 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178883 0.001800 NO RMS Displacement 0.023912 0.001200 NO Predicted change in Energy=-9.470952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729069 -0.705865 1.517808 2 6 0 1.079218 -1.366522 0.354027 3 6 0 1.079307 1.366549 0.354365 4 6 0 0.729090 0.705625 1.517959 5 1 0 0.244718 -1.246194 2.327760 6 1 0 0.244740 1.245786 2.328024 7 6 0 -0.708400 -0.691070 -0.942006 8 1 0 -0.351944 -1.342211 -1.727591 9 6 0 -0.708505 0.691242 -0.941878 10 1 0 -0.352026 1.342647 -1.727226 11 1 0 0.942117 2.445272 0.297833 12 1 0 0.942068 -2.445239 0.297279 13 6 0 2.114492 0.779219 -0.582963 14 1 0 1.973313 1.172591 -1.598653 15 1 0 3.103295 1.139439 -0.266955 16 6 0 2.114529 -0.779007 -0.583065 17 1 0 1.973533 -1.172243 -1.598832 18 1 0 3.103288 -1.139229 -0.266929 19 8 0 -1.815514 -1.149583 -0.238584 20 8 0 -1.815556 1.149497 -0.238253 21 6 0 -2.517596 -0.000134 0.222854 22 1 0 -3.540079 -0.000096 -0.185114 23 1 0 -2.548424 -0.000275 1.319476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383278 0.000000 3 C 2.402326 2.733071 0.000000 4 C 1.411490 2.402316 1.383266 0.000000 5 H 1.087462 2.146274 3.378943 2.167946 0.000000 6 H 2.167941 3.378931 2.146256 1.087462 2.491980 7 C 2.849073 2.309007 3.018322 3.173100 3.450792 8 H 3.479387 2.526251 3.704106 3.986961 4.100133 9 C 3.173103 3.018230 2.309233 2.849155 3.918268 10 H 3.986906 3.704008 2.526323 3.479345 4.847795 11 H 3.385764 3.814673 1.088880 2.135524 4.270116 12 H 2.135529 1.088881 3.814686 3.385759 2.459037 13 C 2.922004 2.560067 1.514974 2.517662 4.008822 14 H 3.845656 3.325576 2.156652 3.388129 4.924965 15 H 3.496781 3.280601 2.129354 3.001827 4.538200 16 C 2.517641 1.514986 2.560053 2.921964 3.491040 17 H 3.388162 2.156664 3.325670 3.845700 4.290967 18 H 3.001668 2.129345 3.280462 3.496588 3.862030 19 O 3.123572 2.962723 3.881044 3.605864 3.292418 20 O 3.605723 3.880834 2.962860 3.123544 4.070441 21 C 3.565921 3.849844 3.850042 3.566001 3.689671 22 H 4.650127 4.847237 4.847421 4.650195 4.710837 23 H 3.358445 3.994811 3.995006 3.358540 3.220341 6 7 8 9 10 6 H 0.000000 7 C 3.918288 0.000000 8 H 4.847862 1.080828 0.000000 9 C 3.450863 1.382312 2.208939 0.000000 10 H 4.100069 2.208977 2.684859 1.080823 0.000000 11 H 2.459019 3.754737 4.485752 2.708885 2.644136 12 H 4.270113 2.708686 2.644094 3.754652 4.485687 13 C 3.491060 3.203027 3.448760 2.847081 2.776779 14 H 4.290934 3.331066 3.427488 2.802713 2.335092 15 H 3.862197 4.281994 4.497857 3.896950 3.756719 16 C 4.008783 2.847016 2.776802 3.203108 3.448828 17 H 4.925016 2.802805 2.335233 3.331290 3.427738 18 H 4.537993 3.896863 3.756776 4.282049 4.497930 19 O 4.070616 1.389510 2.096731 2.260250 3.251010 20 O 3.292395 2.260255 3.250985 1.389478 2.096728 21 C 3.689790 2.259974 3.208653 2.259958 3.208670 22 H 4.710938 3.011435 3.787442 3.011388 3.787447 23 H 3.220496 2.996195 3.988726 2.996201 3.988734 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219458 3.542109 0.000000 14 H 2.505942 4.212685 1.098317 0.000000 15 H 2.587447 4.223645 1.098795 1.746819 0.000000 16 C 3.542105 2.219459 1.558226 2.204562 2.181288 17 H 4.212787 2.505928 2.204555 2.344833 2.897262 18 H 4.223537 2.587444 2.181293 2.897385 2.278667 19 O 4.562374 3.093563 4.391335 4.647310 5.425414 20 O 3.093733 4.562173 3.962475 4.025762 4.918946 21 C 4.237363 4.237140 4.765812 4.986124 5.756124 22 H 5.128660 5.128457 5.721869 5.811264 6.740895 23 H 4.382731 4.382497 5.096044 5.507921 5.979770 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098793 1.746826 0.000000 19 O 3.962478 4.025875 4.918895 0.000000 20 O 4.391309 4.647457 5.425322 2.299081 0.000000 21 C 4.765788 4.986243 5.756020 1.423755 1.423773 22 H 5.721858 5.811407 6.740820 2.073235 2.073251 23 H 5.096000 5.508006 5.979611 2.070174 2.070167 21 22 23 21 C 0.000000 22 H 1.100868 0.000000 23 H 1.097056 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795353 0.705649 1.472262 2 6 0 -1.091859 1.366521 0.293792 3 6 0 -1.092092 -1.366551 0.293660 4 6 0 -0.795448 -0.705841 1.472171 5 1 0 -0.348542 1.245815 2.303619 6 1 0 -0.348693 -1.246165 2.303456 7 6 0 0.753152 0.691189 -0.919210 8 1 0 0.433042 1.342482 -1.720170 9 6 0 0.753185 -0.691123 -0.919314 10 1 0 0.432981 -1.342377 -1.720261 11 1 0 -0.952510 -2.445272 0.243280 12 1 0 -0.952206 2.445240 0.243563 13 6 0 -2.083280 -0.779006 -0.689948 14 1 0 -1.895798 -1.172214 -1.698183 15 1 0 -3.085524 -1.139224 -0.419573 16 6 0 -2.083239 0.779220 -0.689786 17 1 0 -1.895899 1.172619 -1.697971 18 1 0 -3.085410 1.139443 -0.419158 19 8 0 1.826945 1.149523 -0.165794 20 8 0 1.826864 -1.149558 -0.165854 21 6 0 2.507126 -0.000043 0.327086 22 1 0 3.547204 -0.000068 -0.033673 23 1 0 2.487748 -0.000088 1.423971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294141 1.0021273 0.9342785 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 648.8475191974 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000079 0.002195 0.000027 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) = -500.490276898 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113362 -0.000067263 -0.000100551 2 6 0.000056360 -0.000021933 0.000092531 3 6 0.000050414 0.000024711 0.000088224 4 6 0.000114783 0.000065967 -0.000097027 5 1 -0.000006306 -0.000015761 -0.000026992 6 1 -0.000005026 0.000016147 -0.000026500 7 6 -0.000098672 0.000198003 -0.000092177 8 1 0.000049019 -0.000072459 0.000105672 9 6 -0.000086385 -0.000198788 -0.000083761 10 1 0.000047937 0.000072237 0.000103936 11 1 -0.000001593 -0.000012538 -0.000033910 12 1 -0.000003436 0.000012931 -0.000035043 13 6 -0.000066917 -0.000080697 -0.000035870 14 1 0.000024789 -0.000015419 0.000009891 15 1 -0.000042142 -0.000015225 0.000016424 16 6 -0.000071573 0.000079061 -0.000036246 17 1 0.000024682 0.000015168 0.000009484 18 1 -0.000041657 0.000015389 0.000016446 19 8 0.000060329 0.000157498 0.000188912 20 8 0.000049777 -0.000159457 0.000188003 21 6 -0.000012614 0.000002336 0.000305726 22 1 0.000007671 0.000000161 -0.000180811 23 1 -0.000162801 -0.000000070 -0.000376360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376360 RMS 0.000099576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371238 RMS 0.000069719 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 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03484 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 --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19000 Eigenvalues --- 0.23518 0.25512 0.25891 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41536 0.41724 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56182 -0.56182 -0.17441 0.17439 0.15276 D67 R13 D33 D3 D20 1 -0.15273 0.12459 -0.11762 0.11762 -0.11191 RFO step: Lambda0=2.236542521D-07 Lambda=-1.56578785D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03945642 RMS(Int)= 0.00176242 Iteration 2 RMS(Cart)= 0.00212525 RMS(Int)= 0.00049960 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00015 0.00000 -0.00015 -0.00023 2.61379 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66696 R3 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R4 4.36339 0.00002 0.00000 -0.00043 -0.00047 4.36292 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R6 2.86291 -0.00005 0.00000 -0.00025 -0.00013 2.86277 R7 2.61399 -0.00015 0.00000 0.00014 0.00006 2.61406 R8 4.36382 0.00002 0.00000 -0.00564 -0.00568 4.35814 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00003 0.00009 2.86297 R11 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R12 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62579 0.00005 0.00000 -0.00030 -0.00028 2.62552 R15 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04307 R16 2.62573 0.00005 0.00000 0.00036 0.00041 2.62614 R17 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R18 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R21 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R22 2.69051 -0.00011 0.00000 -0.00253 -0.00262 2.68789 R23 2.69054 -0.00012 0.00000 -0.00291 -0.00299 2.68756 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06882 0.00000 0.00000 0.00001 0.00009 2.06891 A2 2.09678 -0.00003 0.00000 0.00032 0.00027 2.09705 A3 2.09070 0.00002 0.00000 0.00043 0.00037 2.09107 A4 1.70777 0.00006 0.00000 -0.00358 -0.00346 1.70431 A5 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07717 A6 2.10385 -0.00002 0.00000 0.00103 0.00100 2.10485 A7 1.73456 0.00000 0.00000 0.00171 0.00174 1.73630 A8 1.63929 -0.00007 0.00000 0.00159 0.00143 1.64071 A9 2.02419 0.00000 0.00000 -0.00084 -0.00069 2.02350 A10 1.70767 0.00006 0.00000 -0.00236 -0.00224 1.70544 A11 2.07729 0.00002 0.00000 -0.00016 -0.00027 2.07702 A12 2.10391 -0.00002 0.00000 0.00034 0.00031 2.10422 A13 1.73455 0.00000 0.00000 0.00167 0.00170 1.73625 A14 1.63919 -0.00007 0.00000 0.00276 0.00259 1.64178 A15 2.02421 0.00000 0.00000 -0.00099 -0.00085 2.02336 A16 2.06885 0.00000 0.00000 -0.00033 -0.00025 2.06860 A17 2.09069 0.00002 0.00000 0.00052 0.00046 2.09116 A18 2.09676 -0.00003 0.00000 0.00047 0.00043 2.09719 A19 1.54720 -0.00014 0.00000 -0.00187 -0.00198 1.54522 A20 1.86767 0.00000 0.00000 -0.00057 -0.00054 1.86713 A21 1.80922 0.00017 0.00000 -0.00691 -0.00638 1.80284 A22 2.21747 0.00009 0.00000 0.00133 0.00156 2.21904 A23 2.01743 -0.00004 0.00000 0.00432 0.00479 2.02221 A24 1.90697 -0.00005 0.00000 -0.00050 -0.00141 1.90556 A25 1.86756 0.00000 0.00000 0.00076 0.00078 1.86835 A26 1.54707 -0.00014 0.00000 -0.00011 -0.00022 1.54685 A27 1.80918 0.00018 0.00000 -0.00674 -0.00620 1.80298 A28 2.21755 0.00009 0.00000 0.00038 0.00062 2.21817 A29 1.90701 -0.00006 0.00000 -0.00094 -0.00182 1.90518 A30 2.01747 -0.00004 0.00000 0.00380 0.00427 2.02174 A31 1.92355 0.00002 0.00000 -0.00018 -0.00016 1.92338 A32 1.88585 -0.00003 0.00000 -0.00009 -0.00007 1.88578 A33 1.96898 0.00001 0.00000 0.00002 -0.00003 1.96895 A34 1.83819 0.00001 0.00000 0.00001 0.00000 1.83819 A35 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A36 1.90480 0.00000 0.00000 0.00036 0.00034 1.90514 A37 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A38 1.92355 0.00002 0.00000 -0.00024 -0.00022 1.92333 A39 1.88583 -0.00003 0.00000 0.00016 0.00017 1.88600 A40 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A41 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A42 1.83820 0.00001 0.00000 -0.00018 -0.00019 1.83802 A43 1.86561 0.00011 0.00000 0.00166 -0.00180 1.86381 A44 1.86561 0.00010 0.00000 0.00173 -0.00169 1.86391 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A46 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A47 1.91529 0.00006 0.00000 -0.00217 -0.00147 1.91383 A48 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A49 1.91526 0.00006 0.00000 -0.00181 -0.00110 1.91416 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14726 0.00004 0.00000 -0.00175 -0.00161 -1.14886 D2 -2.98591 0.00000 0.00000 -0.00157 -0.00151 -2.98742 D3 0.58579 0.00000 0.00000 -0.00184 -0.00183 0.58396 D4 1.74682 0.00003 0.00000 0.00170 0.00179 1.74862 D5 -0.09183 -0.00001 0.00000 0.00188 0.00189 -0.08994 D6 -2.80331 -0.00002 0.00000 0.00161 0.00157 -2.80174 D7 -0.00005 0.00000 0.00000 0.00043 0.00043 0.00039 D8 2.89495 -0.00002 0.00000 0.00346 0.00341 2.89836 D9 -2.89501 0.00002 0.00000 -0.00299 -0.00294 -2.89795 D10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D11 -3.04705 0.00001 0.00000 0.00278 0.00284 -3.04421 D12 0.99269 -0.00003 0.00000 0.00218 0.00202 0.99471 D13 -1.02190 -0.00005 0.00000 0.00612 0.00670 -1.01519 D14 -0.93045 0.00004 0.00000 0.00222 0.00222 -0.92823 D15 3.10929 0.00000 0.00000 0.00163 0.00140 3.11069 D16 1.09471 -0.00002 0.00000 0.00557 0.00608 1.10079 D17 1.11423 0.00003 0.00000 0.00199 0.00211 1.11633 D18 -1.12922 -0.00001 0.00000 0.00140 0.00129 -1.12793 D19 3.13939 -0.00003 0.00000 0.00534 0.00597 -3.13783 D20 -0.55504 0.00000 0.00000 0.00262 0.00265 -0.55239 D21 -2.73093 -0.00001 0.00000 0.00281 0.00281 -2.72812 D22 1.55229 -0.00001 0.00000 0.00306 0.00305 1.55534 D23 1.21649 0.00003 0.00000 -0.00042 -0.00036 1.21614 D24 -0.95940 0.00002 0.00000 -0.00022 -0.00019 -0.95959 D25 -2.95937 0.00002 0.00000 0.00002 0.00005 -2.95932 D26 3.00419 -0.00001 0.00000 0.00218 0.00221 3.00640 D27 0.82830 -0.00002 0.00000 0.00237 0.00238 0.83068 D28 -1.17167 -0.00002 0.00000 0.00262 0.00262 -1.16905 D29 1.14725 -0.00004 0.00000 0.00205 0.00191 1.14916 D30 -1.74687 -0.00003 0.00000 -0.00099 -0.00108 -1.74795 D31 2.98583 0.00000 0.00000 0.00253 0.00247 2.98830 D32 0.09172 0.00001 0.00000 -0.00051 -0.00052 0.09119 D33 -0.58564 0.00000 0.00000 0.00016 0.00015 -0.58549 D34 2.80343 0.00002 0.00000 -0.00288 -0.00284 2.80059 D35 -0.99277 0.00003 0.00000 -0.00081 -0.00065 -0.99342 D36 3.04696 -0.00001 0.00000 -0.00133 -0.00139 3.04557 D37 1.02180 0.00005 0.00000 -0.00461 -0.00518 1.01661 D38 -3.10935 0.00000 0.00000 -0.00042 -0.00019 -3.10955 D39 0.93037 -0.00004 0.00000 -0.00094 -0.00093 0.92944 D40 -1.09479 0.00001 0.00000 -0.00422 -0.00472 -1.09952 D41 1.12916 0.00001 0.00000 -0.00028 -0.00018 1.12899 D42 -1.11429 -0.00003 0.00000 -0.00080 -0.00092 -1.11521 D43 -3.13946 0.00002 0.00000 -0.00408 -0.00471 3.13902 D44 2.73066 0.00001 0.00000 0.00060 0.00060 2.73126 D45 -1.55256 0.00001 0.00000 0.00046 0.00047 -1.55209 D46 0.55476 0.00000 0.00000 0.00086 0.00083 0.55560 D47 0.95929 -0.00002 0.00000 0.00161 0.00157 0.96087 D48 2.95926 -0.00001 0.00000 0.00147 0.00144 2.96070 D49 -1.21660 -0.00003 0.00000 0.00187 0.00180 -1.21480 D50 -0.82835 0.00002 0.00000 -0.00152 -0.00152 -0.82987 D51 1.17161 0.00002 0.00000 -0.00165 -0.00165 1.16996 D52 -3.00424 0.00001 0.00000 -0.00126 -0.00129 -3.00554 D53 0.00005 0.00000 0.00000 -0.00081 -0.00080 -0.00076 D54 1.77202 -0.00014 0.00000 -0.00015 -0.00016 1.77186 D55 -1.94808 -0.00018 0.00000 0.00706 0.00684 -1.94125 D56 -1.77216 0.00014 0.00000 0.00155 0.00157 -1.77059 D57 -0.00018 0.00000 0.00000 0.00221 0.00221 0.00202 D58 2.56290 -0.00003 0.00000 0.00941 0.00921 2.57210 D59 1.94826 0.00018 0.00000 -0.00932 -0.00910 1.93916 D60 -2.56295 0.00003 0.00000 -0.00867 -0.00846 -2.57142 D61 0.00013 0.00000 0.00000 -0.00146 -0.00146 -0.00133 D62 1.97702 0.00013 0.00000 0.08315 0.08298 2.06001 D63 -2.64577 0.00005 0.00000 0.07878 0.07885 -2.56692 D64 -0.00948 0.00007 0.00000 0.08739 0.08728 0.07780 D65 -1.97710 -0.00013 0.00000 -0.08226 -0.08210 -2.05920 D66 0.00927 -0.00006 0.00000 -0.08508 -0.08498 -0.07571 D67 2.64585 -0.00005 0.00000 -0.07983 -0.07992 2.56593 D68 0.00016 0.00000 0.00000 -0.00205 -0.00205 -0.00189 D69 2.16867 0.00003 0.00000 -0.00237 -0.00235 2.16632 D70 -2.09630 0.00002 0.00000 -0.00243 -0.00241 -2.09871 D71 -2.16835 -0.00003 0.00000 -0.00175 -0.00176 -2.17011 D72 0.00016 0.00000 0.00000 -0.00206 -0.00206 -0.00190 D73 2.01838 0.00000 0.00000 -0.00213 -0.00213 2.01625 D74 2.09663 -0.00002 0.00000 -0.00191 -0.00193 2.09471 D75 -2.01804 0.00000 0.00000 -0.00222 -0.00223 -2.02027 D76 0.00018 0.00000 0.00000 -0.00229 -0.00229 -0.00211 D77 0.01504 -0.00011 0.00000 -0.13841 -0.13832 -0.12328 D78 2.09946 -0.00019 0.00000 -0.13441 -0.13480 1.96467 D79 -2.06896 -0.00016 0.00000 -0.13531 -0.13489 -2.20385 D80 -0.01496 0.00010 0.00000 0.13754 0.13745 0.12249 D81 -2.09938 0.00019 0.00000 0.13355 0.13393 -1.96545 D82 2.06906 0.00016 0.00000 0.13421 0.13378 2.20284 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301112 0.001800 NO RMS Displacement 0.039342 0.001200 NO Predicted change in Energy=-9.014979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758665 -0.706055 1.524690 2 6 0 1.095105 -1.366638 0.356972 3 6 0 1.093214 1.366003 0.356654 4 6 0 0.757874 0.705242 1.524755 5 1 0 0.287350 -1.246870 2.341742 6 1 0 0.285997 1.245526 2.341821 7 6 0 -0.712875 -0.691217 -0.910063 8 1 0 -0.368084 -1.344131 -1.699734 9 6 0 -0.712004 0.691084 -0.909975 10 1 0 -0.367747 1.342952 -1.700818 11 1 0 0.956857 2.445008 0.302595 12 1 0 0.959159 -2.445675 0.302648 13 6 0 2.116750 0.779161 -0.593753 14 1 0 1.962713 1.172991 -1.607432 15 1 0 3.109221 1.139536 -0.290018 16 6 0 2.116766 -0.778750 -0.594639 17 1 0 1.960809 -1.171524 -1.608453 18 1 0 3.109929 -1.139371 -0.293394 19 8 0 -1.803181 -1.147049 -0.179460 20 8 0 -1.803112 1.147807 -0.180499 21 6 0 -2.554218 0.000681 0.197092 22 1 0 -3.526687 0.000497 -0.323394 23 1 0 -2.707766 0.000992 1.281997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383158 0.000000 3 C 2.402010 2.732642 0.000000 4 C 1.411297 2.402110 1.383299 0.000000 5 H 1.087287 2.146187 3.378919 2.167856 0.000000 6 H 2.167899 3.379006 2.146392 1.087277 2.492396 7 C 2.844938 2.308758 3.016403 3.168840 3.447236 8 H 3.474711 2.524177 3.702560 3.983095 4.095434 9 C 3.168984 3.017453 2.306226 2.844057 3.915104 10 H 3.983859 3.703554 2.523516 3.475345 4.845474 11 H 3.385556 3.814540 1.088930 2.135429 4.270401 12 H 2.135383 1.088923 3.814417 3.385608 2.458935 13 C 2.921996 2.559706 1.515019 2.517953 4.008570 14 H 3.845872 3.325861 2.156598 3.388366 4.925296 15 H 3.496352 3.279660 2.129261 3.001806 4.536964 16 C 2.518189 1.514915 2.559801 2.922439 3.491164 17 H 3.387978 2.156481 3.324667 3.845295 4.290708 18 H 3.003604 2.129353 3.281250 3.498632 3.862958 19 O 3.108321 2.955679 3.871944 3.590869 3.276697 20 O 3.592656 3.874400 2.953785 3.108441 4.057858 21 C 3.638295 3.900344 3.897862 3.637177 3.772323 22 H 4.720050 4.867537 4.865240 4.719087 4.817235 23 H 3.546118 4.145830 4.143303 3.544793 3.413347 6 7 8 9 10 6 H 0.000000 7 C 3.914520 0.000000 8 H 4.844410 1.081091 0.000000 9 C 3.446388 1.382302 2.210001 0.000000 10 H 4.096315 2.209582 2.687083 1.081146 0.000000 11 H 2.459116 3.754258 4.485796 2.707706 2.642492 12 H 4.270403 2.710072 2.642822 3.755330 4.486452 13 C 3.490952 3.204503 3.450502 2.847737 2.777801 14 H 4.291064 3.334722 3.431770 2.805850 2.338515 15 H 3.861140 4.283051 4.499728 3.897078 3.757797 16 C 4.009016 2.848512 2.777655 3.203403 3.449356 17 H 4.924611 2.804822 2.337064 3.331833 3.428308 18 H 4.539459 3.898070 3.757166 4.282279 4.498555 19 O 4.055359 1.389364 2.099900 2.258994 3.251938 20 O 3.276586 2.258959 3.252251 1.389693 2.099934 21 C 3.770454 2.257224 3.191497 2.257434 3.191302 22 H 4.815602 2.956381 3.698528 2.956928 3.698429 23 H 3.410968 3.043661 4.021715 3.043688 4.021657 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.218972 3.541627 0.000000 14 H 2.505589 4.213107 1.098351 0.000000 15 H 2.586139 4.222293 1.098692 1.746763 0.000000 16 C 3.541615 2.218967 1.557912 2.204264 2.181189 17 H 4.211808 2.505807 2.204338 2.344517 2.897951 18 H 4.223588 2.586022 2.181143 2.896519 2.278910 19 O 4.555553 3.090208 4.387230 4.647973 5.419630 20 O 3.087643 4.558145 3.958788 4.027184 4.913560 21 C 4.279429 4.282479 4.800981 5.003327 5.797310 22 H 5.144867 5.147670 5.703314 5.758212 6.733037 23 H 4.512417 4.515710 5.234495 5.615670 6.132279 16 17 18 19 20 16 C 0.000000 17 H 1.098368 0.000000 18 H 1.098713 1.746680 0.000000 19 O 3.959040 4.026195 4.914437 0.000000 20 O 4.387320 4.646015 5.420508 2.294856 0.000000 21 C 4.801296 5.001953 5.798522 1.422368 1.422193 22 H 5.703451 5.756529 6.733860 2.075584 2.075440 23 H 5.235061 5.614720 6.134155 2.066912 2.066998 21 22 23 21 C 0.000000 22 H 1.102996 0.000000 23 H 1.095718 1.802197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811347 0.706977 1.470016 2 6 0 -1.101123 1.366531 0.289277 3 6 0 -1.098294 -1.366109 0.291191 4 6 0 -0.810081 -0.704319 1.471227 5 1 0 -0.373212 1.248600 2.304806 6 1 0 -0.371016 -1.243795 2.306906 7 6 0 0.756229 0.690798 -0.904034 8 1 0 0.443019 1.342972 -1.707356 9 6 0 0.755825 -0.691503 -0.902890 10 1 0 0.443638 -1.344111 -1.706331 11 1 0 -0.959521 -2.445105 0.243470 12 1 0 -0.963483 2.445575 0.239572 13 6 0 -2.083269 -0.780383 -0.699785 14 1 0 -1.888751 -1.174942 -1.706194 15 1 0 -3.086952 -1.140891 -0.435630 16 6 0 -2.083777 0.777527 -0.701900 17 1 0 -1.887603 1.169573 -1.708989 18 1 0 -3.088298 1.138013 -0.440831 19 8 0 1.816343 1.147600 -0.130844 20 8 0 1.817094 -1.147256 -0.130074 21 6 0 2.552138 0.000440 0.276297 22 1 0 3.544611 0.000581 -0.204949 23 1 0 2.662249 0.001028 1.366468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399638 0.9975055 0.9284101 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 648.5649607237 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000453 0.000518 -0.000175 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) = -500.490424412 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112107 -0.000180079 -0.000115894 2 6 -0.000006182 -0.000061101 0.000116894 3 6 0.000044407 0.000040484 0.000166150 4 6 0.000102758 0.000194497 -0.000159423 5 1 -0.000130247 0.000003465 -0.000060645 6 1 -0.000137906 -0.000005232 -0.000063015 7 6 0.000189456 -0.000038980 -0.000557211 8 1 0.000185703 0.000020016 0.000071994 9 6 0.000056509 0.000043544 -0.000622758 10 1 0.000202280 -0.000015065 0.000090992 11 1 -0.000045097 -0.000014797 -0.000018141 12 1 -0.000026328 0.000010540 -0.000006372 13 6 -0.000227095 -0.000067977 -0.000067881 14 1 -0.000007950 -0.000020987 0.000004645 15 1 -0.000003647 0.000023462 0.000033689 16 6 -0.000186142 0.000076133 -0.000065035 17 1 -0.000008143 0.000021918 0.000007099 18 1 -0.000008037 -0.000024407 0.000032803 19 8 -0.000232211 -0.000459257 0.000786215 20 8 -0.000131876 0.000479367 0.000791064 21 6 -0.000053008 -0.000025224 0.000166243 22 1 0.000221961 -0.000003889 -0.000314125 23 1 0.000088688 0.000003568 -0.000217288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791064 RMS 0.000213948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468080 RMS 0.000106901 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 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 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 0.31905 Eigenvalues --- 0.32031 0.32719 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56175 0.56168 0.17483 -0.17475 0.15239 D63 R13 D3 D33 D20 1 -0.15234 -0.12435 -0.11768 0.11765 0.11198 RFO step: Lambda0=5.171180251D-09 Lambda=-4.52800146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05913143 RMS(Int)= 0.03280621 Iteration 2 RMS(Cart)= 0.04445578 RMS(Int)= 0.00459828 Iteration 3 RMS(Cart)= 0.00274745 RMS(Int)= 0.00389346 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00389346 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61379 -0.00014 0.00000 0.00005 -0.00041 2.61338 R2 2.66696 0.00019 0.00000 -0.00036 -0.00132 2.66564 R3 2.05467 0.00001 0.00000 -0.00094 -0.00094 2.05374 R4 4.36292 -0.00028 0.00000 -0.04146 -0.04182 4.32110 R5 2.05777 -0.00001 0.00000 0.00021 0.00021 2.05797 R6 2.86277 -0.00009 0.00000 0.00004 0.00094 2.86371 R7 2.61406 -0.00017 0.00000 -0.00246 -0.00292 2.61114 R8 4.35814 -0.00028 0.00000 0.00056 0.00014 4.35827 R9 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R10 2.86297 -0.00011 0.00000 -0.00166 -0.00078 2.86219 R11 2.05466 0.00001 0.00000 -0.00075 -0.00075 2.05390 R12 2.04297 -0.00001 0.00000 0.00176 0.00176 2.04472 R13 2.61217 0.00020 0.00000 0.00171 0.00119 2.61337 R14 2.62552 0.00047 0.00000 0.00998 0.01046 2.63598 R15 2.04307 -0.00001 0.00000 0.00083 0.00083 2.04390 R16 2.62614 0.00041 0.00000 0.00436 0.00440 2.63054 R17 2.07558 -0.00001 0.00000 0.00027 0.00027 2.07586 R18 2.07623 0.00001 0.00000 0.00032 0.00032 2.07655 R19 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94585 R20 2.07561 -0.00001 0.00000 0.00009 0.00009 2.07570 R21 2.07627 0.00001 0.00000 -0.00007 -0.00007 2.07620 R22 2.68789 0.00005 0.00000 -0.00660 -0.00707 2.68082 R23 2.68756 0.00009 0.00000 -0.00337 -0.00420 2.68335 R24 2.08436 -0.00005 0.00000 0.00947 0.00947 2.09383 R25 2.07061 -0.00023 0.00000 -0.00723 -0.00723 2.06338 A1 2.06891 0.00001 0.00000 -0.00142 -0.00080 2.06811 A2 2.09705 -0.00003 0.00000 0.00045 0.00015 2.09720 A3 2.09107 0.00001 0.00000 -0.00017 -0.00059 2.09049 A4 1.70431 -0.00004 0.00000 -0.00658 -0.00577 1.69854 A5 2.07717 0.00001 0.00000 -0.00149 -0.00219 2.07498 A6 2.10485 -0.00001 0.00000 0.00081 0.00045 2.10530 A7 1.73630 0.00000 0.00000 0.00084 0.00112 1.73742 A8 1.64071 -0.00005 0.00000 0.01024 0.00900 1.64971 A9 2.02350 0.00004 0.00000 -0.00104 0.00007 2.02357 A10 1.70544 -0.00004 0.00000 -0.01621 -0.01540 1.69004 A11 2.07702 0.00001 0.00000 -0.00005 -0.00082 2.07621 A12 2.10422 0.00000 0.00000 0.00550 0.00511 2.10933 A13 1.73625 -0.00001 0.00000 0.00057 0.00087 1.73712 A14 1.64178 -0.00005 0.00000 0.00206 0.00082 1.64260 A15 2.02336 0.00003 0.00000 0.00049 0.00159 2.02495 A16 2.06860 0.00002 0.00000 0.00122 0.00186 2.07046 A17 2.09116 0.00000 0.00000 -0.00088 -0.00130 2.08985 A18 2.09719 -0.00003 0.00000 -0.00060 -0.00090 2.09630 A19 1.54522 -0.00001 0.00000 0.00514 0.00462 1.54984 A20 1.86713 0.00001 0.00000 0.00640 0.00661 1.87374 A21 1.80284 -0.00018 0.00000 -0.02949 -0.02493 1.77791 A22 2.21904 -0.00001 0.00000 -0.00003 0.00139 2.22043 A23 2.02221 0.00006 0.00000 0.01627 0.01992 2.04214 A24 1.90556 0.00005 0.00000 -0.00719 -0.01403 1.89153 A25 1.86835 0.00001 0.00000 -0.00440 -0.00408 1.86427 A26 1.54685 -0.00002 0.00000 -0.00910 -0.00952 1.53732 A27 1.80298 -0.00020 0.00000 -0.03160 -0.02724 1.77574 A28 2.21817 -0.00001 0.00000 0.00770 0.00899 2.22716 A29 1.90518 0.00006 0.00000 -0.00345 -0.01076 1.89443 A30 2.02174 0.00005 0.00000 0.02048 0.02390 2.04565 A31 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A32 1.88578 -0.00004 0.00000 0.00139 0.00149 1.88727 A33 1.96895 0.00004 0.00000 -0.00011 -0.00043 1.96851 A34 1.83819 0.00002 0.00000 -0.00067 -0.00071 1.83747 A35 1.93697 -0.00001 0.00000 0.00015 0.00041 1.93738 A36 1.90514 -0.00001 0.00000 0.00039 0.00032 1.90546 A37 1.96893 0.00003 0.00000 -0.00020 -0.00049 1.96845 A38 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A39 1.88600 -0.00004 0.00000 0.00005 0.00013 1.88614 A40 1.93705 -0.00001 0.00000 -0.00051 -0.00026 1.93679 A41 1.90506 0.00000 0.00000 0.00121 0.00113 1.90619 A42 1.83802 0.00001 0.00000 0.00064 0.00060 1.83862 A43 1.86381 -0.00027 0.00000 -0.01829 -0.04388 1.81993 A44 1.86391 -0.00027 0.00000 -0.01929 -0.04577 1.81814 A45 1.87727 0.00041 0.00000 -0.00752 -0.02907 1.84820 A46 1.91822 -0.00018 0.00000 0.00558 0.01011 1.92832 A47 1.91383 -0.00014 0.00000 -0.00441 0.00162 1.91545 A48 1.91823 -0.00018 0.00000 0.00553 0.01007 1.92830 A49 1.91416 -0.00014 0.00000 -0.00754 -0.00149 1.91267 A50 1.92163 0.00022 0.00000 0.00795 0.00764 1.92926 D1 -1.14886 0.00000 0.00000 -0.00716 -0.00606 -1.15492 D2 -2.98742 0.00001 0.00000 -0.00370 -0.00323 -2.99065 D3 0.58396 -0.00009 0.00000 0.00107 0.00112 0.58508 D4 1.74862 -0.00005 0.00000 -0.01244 -0.01173 1.73689 D5 -0.08994 -0.00003 0.00000 -0.00898 -0.00891 -0.09884 D6 -2.80174 -0.00013 0.00000 -0.00421 -0.00455 -2.80630 D7 0.00039 0.00000 0.00000 -0.00429 -0.00428 -0.00390 D8 2.89836 -0.00005 0.00000 -0.00555 -0.00593 2.89243 D9 -2.89795 0.00005 0.00000 0.00089 0.00126 -2.89669 D10 0.00002 0.00000 0.00000 -0.00038 -0.00039 -0.00037 D11 -3.04421 -0.00002 0.00000 0.00359 0.00383 -3.04038 D12 0.99471 0.00000 0.00000 0.00037 -0.00084 0.99388 D13 -1.01519 0.00002 0.00000 0.01907 0.02326 -0.99193 D14 -0.92823 -0.00002 0.00000 0.00043 0.00024 -0.92799 D15 3.11069 0.00000 0.00000 -0.00279 -0.00442 3.10627 D16 1.10079 0.00002 0.00000 0.01591 0.01967 1.12046 D17 1.11633 0.00000 0.00000 0.00179 0.00254 1.11887 D18 -1.12793 0.00002 0.00000 -0.00143 -0.00213 -1.13005 D19 -3.13783 0.00005 0.00000 0.01727 0.02197 -3.11586 D20 -0.55239 0.00008 0.00000 -0.00626 -0.00604 -0.55843 D21 -2.72812 0.00007 0.00000 -0.00461 -0.00457 -2.73269 D22 1.55534 0.00007 0.00000 -0.00483 -0.00484 1.55050 D23 1.21614 0.00000 0.00000 -0.00754 -0.00718 1.20896 D24 -0.95959 -0.00001 0.00000 -0.00588 -0.00572 -0.96531 D25 -2.95932 -0.00001 0.00000 -0.00610 -0.00598 -2.96530 D26 3.00640 -0.00001 0.00000 -0.00151 -0.00127 3.00514 D27 0.83068 -0.00003 0.00000 0.00014 0.00019 0.83087 D28 -1.16905 -0.00002 0.00000 -0.00008 -0.00007 -1.16912 D29 1.14916 0.00001 0.00000 0.00547 0.00431 1.15347 D30 -1.74795 0.00005 0.00000 0.00678 0.00602 -1.74193 D31 2.98830 -0.00002 0.00000 -0.00379 -0.00426 2.98404 D32 0.09119 0.00002 0.00000 -0.00248 -0.00255 0.08864 D33 -0.58549 0.00009 0.00000 0.01180 0.01177 -0.57372 D34 2.80059 0.00014 0.00000 0.01311 0.01348 2.81407 D35 -0.99342 0.00000 0.00000 -0.00945 -0.00826 -1.00167 D36 3.04557 0.00002 0.00000 -0.01333 -0.01350 3.03207 D37 1.01661 -0.00002 0.00000 -0.02932 -0.03365 0.98297 D38 -3.10955 0.00001 0.00000 -0.00505 -0.00342 -3.11297 D39 0.92944 0.00002 0.00000 -0.00893 -0.00866 0.92078 D40 -1.09952 -0.00001 0.00000 -0.02492 -0.02881 -1.12833 D41 1.12899 -0.00002 0.00000 -0.00611 -0.00539 1.12360 D42 -1.11521 0.00000 0.00000 -0.00999 -0.01063 -1.12584 D43 3.13902 -0.00004 0.00000 -0.02598 -0.03078 3.10824 D44 2.73126 -0.00007 0.00000 -0.01707 -0.01714 2.71412 D45 -1.55209 -0.00007 0.00000 -0.01769 -0.01771 -1.56981 D46 0.55560 -0.00008 0.00000 -0.01632 -0.01657 0.53903 D47 0.96087 0.00001 0.00000 -0.00032 -0.00047 0.96040 D48 2.96070 0.00000 0.00000 -0.00094 -0.00104 2.95966 D49 -1.21480 -0.00001 0.00000 0.00044 0.00010 -1.21469 D50 -0.82987 0.00004 0.00000 -0.00211 -0.00216 -0.83203 D51 1.16996 0.00003 0.00000 -0.00273 -0.00273 1.16723 D52 -3.00554 0.00002 0.00000 -0.00136 -0.00158 -3.00712 D53 -0.00076 0.00000 0.00000 0.00528 0.00528 0.00453 D54 1.77186 -0.00003 0.00000 -0.00697 -0.00674 1.76511 D55 -1.94125 0.00020 0.00000 0.04556 0.04333 -1.89792 D56 -1.77059 0.00001 0.00000 -0.00692 -0.00711 -1.77770 D57 0.00202 -0.00001 0.00000 -0.01918 -0.01914 -0.01712 D58 2.57210 0.00021 0.00000 0.03336 0.03093 2.60303 D59 1.93916 -0.00018 0.00000 -0.02896 -0.02661 1.91254 D60 -2.57142 -0.00021 0.00000 -0.04122 -0.03864 -2.61006 D61 -0.00133 0.00002 0.00000 0.01132 0.01143 0.01009 D62 2.06001 0.00000 0.00000 0.21722 0.21393 2.27393 D63 -2.56692 -0.00009 0.00000 0.21271 0.21162 -2.35530 D64 0.07780 0.00006 0.00000 0.22714 0.22358 0.30138 D65 -2.05920 -0.00002 0.00000 -0.22328 -0.21973 -2.27892 D66 -0.07571 -0.00008 0.00000 -0.24495 -0.24115 -0.31686 D67 2.56593 0.00009 0.00000 -0.20257 -0.20094 2.36499 D68 -0.00189 0.00000 0.00000 0.01289 0.01288 0.01099 D69 2.16632 0.00002 0.00000 0.01091 0.01100 2.17732 D70 -2.09871 0.00003 0.00000 0.01212 0.01225 -2.08646 D71 -2.17011 -0.00002 0.00000 0.01436 0.01426 -2.15585 D72 -0.00190 0.00000 0.00000 0.01238 0.01238 0.01048 D73 2.01625 0.00001 0.00000 0.01359 0.01363 2.02988 D74 2.09471 -0.00003 0.00000 0.01485 0.01470 2.10941 D75 -2.02027 -0.00001 0.00000 0.01287 0.01283 -2.00744 D76 -0.00211 0.00000 0.00000 0.01408 0.01408 0.01196 D77 -0.12328 -0.00014 0.00000 -0.37531 -0.37318 -0.49646 D78 1.96467 -0.00021 0.00000 -0.36995 -0.37275 1.59192 D79 -2.20385 -0.00013 0.00000 -0.35937 -0.35562 -2.55947 D80 0.12249 0.00015 0.00000 0.38202 0.37983 0.50232 D81 -1.96545 0.00022 0.00000 0.37661 0.37938 -1.58607 D82 2.20284 0.00014 0.00000 0.36807 0.36434 2.56718 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686567 0.001800 NO RMS Displacement 0.100731 0.001200 NO Predicted change in Energy=-4.836009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820834 -0.703474 1.539145 2 6 0 1.116842 -1.363868 0.360679 3 6 0 1.129428 1.368496 0.365050 4 6 0 0.825295 0.707117 1.539498 5 1 0 0.369714 -1.241970 2.368377 6 1 0 0.377082 1.247488 2.369202 7 6 0 -0.722354 -0.691469 -0.819957 8 1 0 -0.415456 -1.344658 -1.626137 9 6 0 -0.729436 0.691446 -0.820381 10 1 0 -0.417271 1.352839 -1.617211 11 1 0 0.991015 2.447534 0.316553 12 1 0 0.977533 -2.442899 0.312973 13 6 0 2.111154 0.779289 -0.626455 14 1 0 1.912794 1.170922 -1.633416 15 1 0 3.116349 1.140339 -0.368144 16 6 0 2.110481 -0.779581 -0.623073 17 1 0 1.922306 -1.174786 -1.630502 18 1 0 3.111769 -1.141040 -0.351302 19 8 0 -1.764131 -1.136327 -0.005987 20 8 0 -1.764330 1.129081 0.001319 21 6 0 -2.609081 -0.004965 0.130336 22 1 0 -3.384723 -0.002696 -0.660899 23 1 0 -3.071081 -0.006620 1.119669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382940 0.000000 3 C 2.401413 2.732396 0.000000 4 C 1.410597 2.400748 1.381755 0.000000 5 H 1.086791 2.145673 3.377131 2.166456 0.000000 6 H 2.166140 3.376475 2.144129 1.086878 2.489469 7 C 2.819031 2.286627 3.012771 3.149331 3.414840 8 H 3.458111 2.509132 3.703065 3.971207 4.072244 9 C 3.149047 3.004656 2.306299 2.826033 3.887725 10 H 3.965338 3.694055 2.514335 3.453366 4.820507 11 H 3.384160 3.813734 1.088960 2.133567 4.267134 12 H 2.133929 1.089033 3.814776 3.383806 2.456900 13 C 2.924608 2.560510 1.514607 2.519919 4.010875 14 H 3.843289 3.321913 2.155589 3.386023 4.921127 15 H 3.508102 3.286375 2.130137 3.012591 4.550598 16 C 2.518762 1.515413 2.559900 2.922103 3.491825 17 H 3.388515 2.156230 3.328539 3.846283 4.290232 18 H 3.002271 2.129859 3.277287 3.495535 3.863380 19 O 3.042506 2.913113 3.845061 3.534394 3.194066 20 O 3.522249 3.826890 2.926338 3.041415 3.972277 21 C 3.773192 3.972679 3.989728 3.779912 3.925841 22 H 4.797707 4.812535 4.828074 4.803107 4.980774 23 H 3.975999 4.467313 4.483823 3.983394 3.863215 6 7 8 9 10 6 H 0.000000 7 C 3.890893 0.000000 8 H 4.828050 1.082020 0.000000 9 C 3.421550 1.382934 2.212136 0.000000 10 H 4.066151 2.215375 2.697512 1.081585 0.000000 11 H 2.455685 3.752417 4.486973 2.708582 2.630793 12 H 4.267033 2.690846 2.628060 3.744644 4.480928 13 C 3.492875 3.198333 3.448807 2.848556 2.775516 14 H 4.287799 3.327795 3.427673 2.805762 2.337212 15 H 3.874032 4.277300 4.497932 3.898215 3.753903 16 C 4.008414 2.841035 2.775934 3.204369 3.453268 17 H 4.924709 2.807989 2.343930 3.342283 3.444225 18 H 4.537038 3.888733 3.756059 4.281693 4.502897 19 O 3.988595 1.394901 2.118304 2.252684 3.256689 20 O 3.194767 2.252690 3.253837 1.392020 2.117611 21 C 3.936792 2.221280 3.113192 2.218539 3.114736 22 H 4.989554 2.754618 3.398396 2.749148 3.399674 23 H 3.876074 3.122129 4.047485 3.119999 4.047389 11 12 13 14 15 11 H 0.000000 12 H 4.890454 0.000000 13 C 2.219689 3.542615 0.000000 14 H 2.506352 4.209851 1.098496 0.000000 15 H 2.587395 4.228244 1.098862 1.746537 0.000000 16 C 3.542651 2.219545 1.558874 2.205524 2.182396 17 H 4.216579 2.505555 2.205036 2.345729 2.894666 18 H 4.221551 2.586708 2.182798 2.902848 2.281446 19 O 4.531989 3.053783 4.367196 4.635915 5.397541 20 O 3.070768 4.513755 3.941552 4.024345 4.894656 21 C 4.360060 4.340585 4.844420 4.994085 5.860098 22 H 5.109415 5.092376 5.551338 5.512427 6.607281 23 H 4.813366 4.793484 5.524687 5.814215 6.466328 16 17 18 19 20 16 C 0.000000 17 H 1.098413 0.000000 18 H 1.098676 1.747087 0.000000 19 O 3.939630 4.028691 4.888115 0.000000 20 O 4.364289 4.643483 5.390189 2.265420 0.000000 21 C 4.841686 5.000250 5.852415 1.418627 1.419968 22 H 5.549978 5.520732 6.602733 2.083350 2.084497 23 H 5.521160 5.819104 6.455873 2.061906 2.061098 21 22 23 21 C 0.000000 22 H 1.108006 0.000000 23 H 1.091892 1.807985 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831247 0.696130 1.467060 2 6 0 -1.100034 1.364694 0.286679 3 6 0 -1.120232 -1.367597 0.273617 4 6 0 -0.839597 -0.714416 1.458458 5 1 0 -0.396575 1.228154 2.309156 6 1 0 -0.410813 -1.261229 2.294187 7 6 0 0.762259 0.694345 -0.858380 8 1 0 0.474562 1.353418 -1.666847 9 6 0 0.765542 -0.688556 -0.867337 10 1 0 0.468758 -1.344075 -1.674827 11 1 0 -0.983780 -2.446707 0.221329 12 1 0 -0.956761 2.443594 0.248755 13 6 0 -2.078791 -0.769402 -0.735025 14 1 0 -1.859910 -1.155334 -1.739933 15 1 0 -3.090297 -1.129148 -0.500638 16 6 0 -2.073900 0.789409 -0.721838 17 1 0 -1.863025 1.190328 -1.722492 18 1 0 -3.079800 1.152060 -0.469372 19 8 0 1.787519 1.131121 -0.019443 20 8 0 1.781324 -1.134280 -0.026363 21 6 0 2.626225 -0.003502 0.127888 22 1 0 3.418688 -0.003088 -0.646502 23 1 0 3.066854 -0.009334 1.126908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697764 0.9967730 0.9246082 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 649.6478211069 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003419 0.000921 0.001349 Ang= -0.43 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) = -500.489929592 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000194543 -0.000200166 0.000142494 2 6 0.000135226 -0.000151424 -0.000041847 3 6 -0.000245580 0.000306453 -0.000451035 4 6 0.000287326 0.000082891 0.000568725 5 1 -0.000165709 0.000014809 -0.000047738 6 1 -0.000111246 -0.000004770 -0.000033432 7 6 0.001880153 -0.001581476 -0.000739470 8 1 0.000026350 -0.000053074 0.000018936 9 6 0.003380110 0.001539876 -0.000349283 10 1 -0.000108999 -0.000011666 -0.000128977 11 1 0.000196989 0.000000316 -0.000044557 12 1 0.000037691 0.000036080 -0.000130793 13 6 -0.000027763 -0.000471917 0.000001455 14 1 -0.000040184 -0.000124625 0.000101425 15 1 -0.000126460 -0.000008323 0.000079288 16 6 -0.000368616 0.000418700 -0.000005086 17 1 -0.000017616 0.000120272 0.000083126 18 1 -0.000088264 0.000018203 0.000094937 19 8 -0.004133416 -0.001996779 -0.001648563 20 8 -0.005291743 0.001851688 -0.001725774 21 6 0.001612522 0.000244687 0.003286009 22 1 0.002267748 0.000084647 0.000292604 23 1 0.000706935 -0.000114404 0.000677556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291743 RMS 0.001204086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703432 RMS 0.000560676 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 0.00188 0.00288 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07547 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 --- 0.22672 0.25198 0.25517 0.25888 0.28332 Eigenvalues --- 0.28656 0.29879 0.30408 0.31507 0.31778 Eigenvalues --- 0.31908 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36062 0.36915 0.38790 0.39041 Eigenvalues --- 0.41433 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56237 -0.56131 0.17510 -0.17475 0.15576 D67 R13 D33 D3 D20 1 -0.15489 0.12353 -0.11778 0.11776 -0.11205 RFO step: Lambda0=9.921939128D-06 Lambda=-1.72218831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05532123 RMS(Int)= 0.00370087 Iteration 2 RMS(Cart)= 0.00444926 RMS(Int)= 0.00122902 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00122901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 0.00029 0.00000 -0.00015 -0.00033 2.61305 R2 2.66564 0.00053 0.00000 0.00267 0.00232 2.66796 R3 2.05374 0.00003 0.00000 0.00054 0.00054 2.05428 R4 4.32110 -0.00022 0.00000 0.02748 0.02739 4.34848 R5 2.05797 -0.00003 0.00000 -0.00027 -0.00027 2.05770 R6 2.86371 -0.00026 0.00000 -0.00190 -0.00161 2.86211 R7 2.61114 0.00058 0.00000 0.00192 0.00176 2.61290 R8 4.35827 -0.00020 0.00000 -0.00179 -0.00192 4.35635 R9 2.05784 -0.00002 0.00000 -0.00012 -0.00012 2.05772 R10 2.86219 -0.00014 0.00000 -0.00048 -0.00020 2.86199 R11 2.05390 0.00002 0.00000 0.00039 0.00039 2.05429 R12 2.04472 0.00003 0.00000 -0.00113 -0.00113 2.04359 R13 2.61337 0.00205 0.00000 0.00148 0.00128 2.61465 R14 2.63598 0.00205 0.00000 -0.00175 -0.00159 2.63439 R15 2.04390 0.00006 0.00000 -0.00047 -0.00047 2.04343 R16 2.63054 0.00270 0.00000 0.00373 0.00370 2.63424 R17 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R18 2.07655 -0.00010 0.00000 -0.00026 -0.00026 2.07629 R19 2.94585 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R20 2.07570 -0.00012 0.00000 -0.00031 -0.00031 2.07539 R21 2.07620 -0.00006 0.00000 0.00010 0.00010 2.07630 R22 2.68082 -0.00025 0.00000 0.00427 0.00419 2.68500 R23 2.68335 -0.00061 0.00000 0.00144 0.00121 2.68456 R24 2.09383 -0.00180 0.00000 -0.00759 -0.00759 2.08624 R25 2.06338 0.00031 0.00000 0.00360 0.00360 2.06698 A1 2.06811 0.00006 0.00000 0.00057 0.00077 2.06888 A2 2.09720 -0.00004 0.00000 -0.00035 -0.00044 2.09676 A3 2.09049 -0.00002 0.00000 -0.00027 -0.00040 2.09008 A4 1.69854 0.00020 0.00000 0.00101 0.00130 1.69984 A5 2.07498 0.00012 0.00000 0.00277 0.00254 2.07752 A6 2.10530 -0.00023 0.00000 -0.00012 -0.00023 2.10507 A7 1.73742 -0.00011 0.00000 -0.00191 -0.00183 1.73558 A8 1.64971 -0.00013 0.00000 -0.00472 -0.00513 1.64458 A9 2.02357 0.00012 0.00000 -0.00038 -0.00003 2.02354 A10 1.69004 0.00018 0.00000 0.00751 0.00778 1.69782 A11 2.07621 0.00013 0.00000 0.00178 0.00151 2.07772 A12 2.10933 -0.00028 0.00000 -0.00247 -0.00258 2.10675 A13 1.73712 -0.00001 0.00000 -0.00060 -0.00051 1.73661 A14 1.64260 -0.00013 0.00000 -0.00077 -0.00119 1.64142 A15 2.02495 0.00013 0.00000 -0.00191 -0.00155 2.02340 A16 2.07046 -0.00005 0.00000 -0.00135 -0.00114 2.06933 A17 2.08985 0.00004 0.00000 0.00039 0.00025 2.09010 A18 2.09630 0.00001 0.00000 0.00020 0.00010 2.09640 A19 1.54984 0.00028 0.00000 -0.00231 -0.00254 1.54731 A20 1.87374 -0.00015 0.00000 -0.00480 -0.00475 1.86899 A21 1.77791 0.00015 0.00000 0.00717 0.00863 1.78654 A22 2.22043 -0.00020 0.00000 -0.00056 -0.00005 2.22038 A23 2.04214 0.00005 0.00000 -0.01208 -0.01091 2.03122 A24 1.89153 0.00001 0.00000 0.01217 0.01001 1.90154 A25 1.86427 -0.00008 0.00000 0.00306 0.00317 1.86744 A26 1.53732 0.00033 0.00000 0.00733 0.00716 1.54448 A27 1.77574 0.00035 0.00000 0.01144 0.01274 1.78848 A28 2.22716 -0.00023 0.00000 -0.00591 -0.00547 2.22169 A29 1.89443 -0.00018 0.00000 0.00932 0.00699 1.90141 A30 2.04565 0.00012 0.00000 -0.01522 -0.01407 2.03158 A31 1.92234 -0.00004 0.00000 0.00018 0.00021 1.92255 A32 1.88727 -0.00013 0.00000 -0.00128 -0.00125 1.88603 A33 1.96851 0.00022 0.00000 0.00109 0.00098 1.96950 A34 1.83747 0.00008 0.00000 0.00059 0.00057 1.83804 A35 1.93738 -0.00008 0.00000 -0.00075 -0.00066 1.93672 A36 1.90546 -0.00006 0.00000 0.00012 0.00009 1.90555 A37 1.96845 0.00030 0.00000 0.00123 0.00114 1.96958 A38 1.92233 -0.00004 0.00000 0.00083 0.00086 1.92319 A39 1.88614 -0.00016 0.00000 -0.00109 -0.00106 1.88508 A40 1.93679 -0.00011 0.00000 -0.00035 -0.00027 1.93652 A41 1.90619 -0.00010 0.00000 -0.00065 -0.00068 1.90550 A42 1.83862 0.00009 0.00000 -0.00010 -0.00012 1.83850 A43 1.81993 -0.00053 0.00000 0.03635 0.02822 1.84815 A44 1.81814 -0.00057 0.00000 0.03873 0.03018 1.84833 A45 1.84820 0.00237 0.00000 0.03162 0.02492 1.87312 A46 1.92832 -0.00160 0.00000 -0.01543 -0.01379 1.91453 A47 1.91545 -0.00019 0.00000 -0.00272 -0.00113 1.91432 A48 1.92830 -0.00169 0.00000 -0.01586 -0.01420 1.91410 A49 1.91267 -0.00006 0.00000 0.00055 0.00216 1.91483 A50 1.92926 0.00120 0.00000 0.00290 0.00274 1.93200 D1 -1.15492 -0.00005 0.00000 0.00153 0.00188 -1.15304 D2 -2.99065 -0.00008 0.00000 0.00238 0.00253 -2.98812 D3 0.58508 -0.00013 0.00000 -0.00346 -0.00344 0.58165 D4 1.73689 -0.00005 0.00000 0.00128 0.00150 1.73839 D5 -0.09884 -0.00008 0.00000 0.00213 0.00215 -0.09669 D6 -2.80630 -0.00013 0.00000 -0.00371 -0.00382 -2.81011 D7 -0.00390 0.00004 0.00000 0.00415 0.00415 0.00026 D8 2.89243 0.00001 0.00000 0.00074 0.00062 2.89305 D9 -2.89669 0.00004 0.00000 0.00442 0.00454 -2.89215 D10 -0.00037 0.00001 0.00000 0.00101 0.00101 0.00064 D11 -3.04038 -0.00017 0.00000 -0.00167 -0.00156 -3.04194 D12 0.99388 -0.00003 0.00000 0.00089 0.00051 0.99438 D13 -0.99193 -0.00005 0.00000 -0.01397 -0.01261 -1.00454 D14 -0.92799 -0.00002 0.00000 0.00102 0.00099 -0.92700 D15 3.10627 0.00012 0.00000 0.00359 0.00305 3.10932 D16 1.12046 0.00010 0.00000 -0.01127 -0.01007 1.11039 D17 1.11887 0.00005 0.00000 -0.00079 -0.00052 1.11835 D18 -1.13005 0.00020 0.00000 0.00178 0.00154 -1.12851 D19 -3.11586 0.00018 0.00000 -0.01308 -0.01157 -3.12744 D20 -0.55843 0.00004 0.00000 0.00337 0.00344 -0.55499 D21 -2.73269 0.00000 0.00000 0.00230 0.00230 -2.73039 D22 1.55050 0.00000 0.00000 0.00259 0.00258 1.55308 D23 1.20896 0.00016 0.00000 0.00162 0.00175 1.21071 D24 -0.96531 0.00011 0.00000 0.00055 0.00061 -0.96470 D25 -2.96530 0.00011 0.00000 0.00083 0.00089 -2.96441 D26 3.00514 -0.00001 0.00000 -0.00305 -0.00296 3.00217 D27 0.83087 -0.00005 0.00000 -0.00412 -0.00410 0.82677 D28 -1.16912 -0.00005 0.00000 -0.00384 -0.00383 -1.17295 D29 1.15347 -0.00003 0.00000 -0.00161 -0.00199 1.15148 D30 -1.74193 0.00000 0.00000 0.00178 0.00154 -1.74039 D31 2.98404 0.00010 0.00000 0.00270 0.00255 2.98659 D32 0.08864 0.00013 0.00000 0.00610 0.00608 0.09472 D33 -0.57372 0.00007 0.00000 -0.00485 -0.00486 -0.57858 D34 2.81407 0.00010 0.00000 -0.00145 -0.00134 2.81274 D35 -1.00167 0.00007 0.00000 0.00321 0.00360 -0.99808 D36 3.03207 0.00022 0.00000 0.00624 0.00615 3.03822 D37 0.98297 0.00000 0.00000 0.01943 0.01799 1.00096 D38 -3.11297 -0.00011 0.00000 -0.00051 0.00004 -3.11293 D39 0.92078 0.00004 0.00000 0.00252 0.00259 0.92337 D40 -1.12833 -0.00018 0.00000 0.01571 0.01443 -1.11390 D41 1.12360 -0.00021 0.00000 0.00173 0.00198 1.12558 D42 -1.12584 -0.00006 0.00000 0.00477 0.00454 -1.12130 D43 3.10824 -0.00029 0.00000 0.01795 0.01638 3.12462 D44 2.71412 0.00001 0.00000 0.00547 0.00545 2.71957 D45 -1.56981 0.00001 0.00000 0.00555 0.00555 -1.56426 D46 0.53903 -0.00002 0.00000 0.00551 0.00543 0.54446 D47 0.96040 -0.00007 0.00000 -0.00245 -0.00251 0.95789 D48 2.95966 -0.00007 0.00000 -0.00236 -0.00240 2.95725 D49 -1.21469 -0.00010 0.00000 -0.00240 -0.00252 -1.21721 D50 -0.83203 -0.00002 0.00000 -0.00103 -0.00104 -0.83307 D51 1.16723 -0.00002 0.00000 -0.00094 -0.00094 1.16629 D52 -3.00712 -0.00004 0.00000 -0.00098 -0.00106 -3.00818 D53 0.00453 0.00001 0.00000 -0.00231 -0.00231 0.00221 D54 1.76511 0.00027 0.00000 0.00740 0.00743 1.77254 D55 -1.89792 -0.00028 0.00000 -0.02083 -0.02149 -1.91941 D56 -1.77770 -0.00015 0.00000 0.00512 0.00511 -1.77259 D57 -0.01712 0.00011 0.00000 0.01483 0.01486 -0.00226 D58 2.60303 -0.00044 0.00000 -0.01340 -0.01406 2.58897 D59 1.91254 0.00011 0.00000 0.00913 0.00986 1.92241 D60 -2.61006 0.00037 0.00000 0.01884 0.01961 -2.59045 D61 0.01009 -0.00018 0.00000 -0.00938 -0.00931 0.00078 D62 2.27393 -0.00133 0.00000 -0.11577 -0.11657 2.15737 D63 -2.35530 -0.00091 0.00000 -0.11769 -0.11778 -2.47308 D64 0.30138 -0.00123 0.00000 -0.11813 -0.11898 0.18240 D65 -2.27892 0.00147 0.00000 0.12027 0.12117 -2.15775 D66 -0.31686 0.00147 0.00000 0.13220 0.13318 -0.18368 D67 2.36499 0.00087 0.00000 0.10949 0.10984 2.47483 D68 0.01099 -0.00002 0.00000 -0.00437 -0.00437 0.00662 D69 2.17732 0.00006 0.00000 -0.00263 -0.00260 2.17472 D70 -2.08646 0.00006 0.00000 -0.00334 -0.00330 -2.08976 D71 -2.15585 -0.00007 0.00000 -0.00485 -0.00488 -2.16073 D72 0.01048 0.00002 0.00000 -0.00310 -0.00310 0.00738 D73 2.02988 0.00001 0.00000 -0.00382 -0.00380 2.02608 D74 2.10941 -0.00008 0.00000 -0.00520 -0.00525 2.10417 D75 -2.00744 0.00000 0.00000 -0.00346 -0.00347 -2.01091 D76 0.01196 -0.00001 0.00000 -0.00417 -0.00417 0.00779 D77 -0.49646 0.00136 0.00000 0.20165 0.20193 -0.29453 D78 1.59192 -0.00012 0.00000 0.19305 0.19201 1.78393 D79 -2.55947 0.00021 0.00000 0.18470 0.18572 -2.37376 D80 0.50232 -0.00151 0.00000 -0.20698 -0.20730 0.29503 D81 -1.58607 -0.00008 0.00000 -0.19866 -0.19764 -1.78371 D82 2.56718 -0.00044 0.00000 -0.19228 -0.19326 2.37392 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.360427 0.001800 NO RMS Displacement 0.055233 0.001200 NO Predicted change in Energy=-1.133753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786005 -0.705655 1.529742 2 6 0 1.107177 -1.366245 0.358200 3 6 0 1.111345 1.367291 0.359765 4 6 0 0.788362 0.706165 1.530411 5 1 0 0.318048 -1.244738 2.349585 6 1 0 0.322733 1.246050 2.351061 7 6 0 -0.716333 -0.690744 -0.872107 8 1 0 -0.388303 -1.343701 -1.669297 9 6 0 -0.717714 0.692866 -0.870689 10 1 0 -0.389546 1.349189 -1.664938 11 1 0 0.975308 2.446379 0.307246 12 1 0 0.968960 -2.445009 0.304855 13 6 0 2.115155 0.778345 -0.609368 14 1 0 1.939222 1.169304 -1.620549 15 1 0 3.113485 1.140658 -0.327832 16 6 0 2.116428 -0.779109 -0.606466 17 1 0 1.948592 -1.173893 -1.617467 18 1 0 3.113140 -1.138677 -0.315807 19 8 0 -1.783258 -1.145324 -0.098522 20 8 0 -1.784921 1.143532 -0.095353 21 6 0 -2.581097 -0.001704 0.174207 22 1 0 -3.467703 -0.001118 -0.483612 23 1 0 -2.880352 -0.003666 1.226271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382766 0.000000 3 C 2.402457 2.733539 0.000000 4 C 1.411823 2.402208 1.382685 0.000000 5 H 1.087077 2.145484 3.378076 2.167548 0.000000 6 H 2.167565 3.378007 2.145197 1.087084 2.490793 7 C 2.833040 2.301118 3.015530 3.160309 3.428724 8 H 3.466980 2.519467 3.703447 3.978018 4.081683 9 C 3.158971 3.013359 2.305281 2.834382 3.898368 10 H 3.976214 3.702275 2.520401 3.465717 4.831722 11 H 3.386097 3.815244 1.088897 2.135282 4.269366 12 H 2.135221 1.088890 3.815353 3.385927 2.458710 13 C 2.923130 2.559584 1.514500 2.518778 4.009720 14 H 3.843139 3.322161 2.155510 3.386374 4.921155 15 H 3.503800 3.283363 2.129018 3.007997 4.546772 16 C 2.517698 1.514561 2.559458 2.921650 3.491306 17 H 3.387592 2.155977 3.326867 3.845762 4.289661 18 H 3.001519 2.128370 3.277721 3.495219 3.863689 19 O 3.073380 2.934624 3.860309 3.562957 3.227785 20 O 3.559506 3.856023 2.940332 3.075090 4.012983 21 C 3.697350 3.936901 3.942424 3.700489 3.831768 22 H 4.758570 4.847860 4.852989 4.761368 4.889326 23 H 3.745270 4.302389 4.308596 3.749109 3.609966 6 7 8 9 10 6 H 0.000000 7 C 3.901235 0.000000 8 H 4.834839 1.081420 0.000000 9 C 3.430483 1.383611 2.212214 0.000000 10 H 4.079978 2.212848 2.692893 1.081334 0.000000 11 H 2.458419 3.754206 4.486744 2.707150 2.637454 12 H 4.269483 2.702387 2.636725 3.751404 4.485706 13 C 3.492229 3.200715 3.448744 2.846180 2.777340 14 H 4.288661 3.327450 3.425631 2.801534 2.336127 15 H 3.869867 4.279927 4.498232 3.895291 3.755338 16 C 4.008189 2.846561 2.778858 3.204509 3.453971 17 H 4.924303 2.809061 2.343630 3.339409 3.440216 18 H 4.537122 3.895507 3.759531 4.282275 4.503158 19 O 4.019244 1.394060 2.110115 2.260656 3.258632 20 O 3.230736 2.260485 3.257939 1.393979 2.110204 21 C 3.837683 2.246529 3.163513 2.246427 3.163900 22 H 4.894711 2.862961 3.562454 2.862496 3.562851 23 H 3.617553 3.091641 4.048496 3.091828 4.048879 11 12 13 14 15 11 H 0.000000 12 H 4.891393 0.000000 13 C 2.218506 3.541127 0.000000 14 H 2.505283 4.208545 1.098312 0.000000 15 H 2.584576 4.225670 1.098725 1.746663 0.000000 16 C 3.541299 2.218651 1.557457 2.203651 2.181115 17 H 4.214045 2.504144 2.203461 2.343218 2.894353 18 H 4.220325 2.586355 2.181084 2.899519 2.279367 19 O 4.546940 3.070276 4.377110 4.640143 5.408917 20 O 3.078695 4.541106 3.950716 4.024441 4.903920 21 C 4.319587 4.311579 4.824650 5.002569 5.829691 22 H 5.133814 5.126232 5.638411 5.647774 6.681314 23 H 4.659768 4.650415 5.379238 5.719138 6.296887 16 17 18 19 20 16 C 0.000000 17 H 1.098247 0.000000 18 H 1.098730 1.746920 0.000000 19 O 3.949641 4.029233 4.901221 0.000000 20 O 4.379304 4.650420 5.408149 2.288858 0.000000 21 C 4.824992 5.010211 5.827277 1.420843 1.420607 22 H 5.639404 5.656614 6.680545 2.072403 2.071889 23 H 5.378479 5.724944 6.291915 2.064480 2.064636 21 22 23 21 C 0.000000 22 H 1.103991 0.000000 23 H 1.093799 1.807952 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815792 0.704031 1.467738 2 6 0 -1.102027 1.366426 0.288186 3 6 0 -1.107865 -1.367107 0.285841 4 6 0 -0.819007 -0.707787 1.466382 5 1 0 -0.371794 1.241695 2.301716 6 1 0 -0.378001 -1.249089 2.299604 7 6 0 0.756426 0.691450 -0.888973 8 1 0 0.452338 1.345704 -1.694548 9 6 0 0.756942 -0.692161 -0.889433 10 1 0 0.451851 -1.347189 -1.693884 11 1 0 -0.970986 -2.446208 0.235845 12 1 0 -0.961662 2.445174 0.240418 13 6 0 -2.082430 -0.776199 -0.711536 14 1 0 -1.877109 -1.165887 -1.717655 15 1 0 -3.088812 -1.138262 -0.459942 16 6 0 -2.082861 0.781250 -0.706515 17 1 0 -1.885172 1.177310 -1.711603 18 1 0 -3.087465 1.141053 -0.444754 19 8 0 1.800442 1.144294 -0.083761 20 8 0 1.800650 -1.144564 -0.083715 21 6 0 2.589248 -0.000204 0.210696 22 1 0 3.494789 -0.000453 -0.420802 23 1 0 2.857477 0.000129 1.271097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522528 0.9973007 0.9259724 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 648.8383008396 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002421 -0.001350 -0.000936 Ang= 0.34 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) = -500.490576795 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000086249 0.000093746 -0.000087457 2 6 0.000009381 0.000073294 0.000117447 3 6 -0.000081522 -0.000104250 0.000098218 4 6 -0.000030213 -0.000077012 -0.000139827 5 1 0.000010017 0.000006314 0.000009620 6 1 0.000014175 -0.000005053 0.000014514 7 6 -0.000804681 0.000329587 0.000284408 8 1 0.000092942 -0.000013117 0.000069215 9 6 -0.000966791 -0.000339865 0.000380032 10 1 0.000053839 0.000003915 0.000042351 11 1 -0.000027452 0.000006612 0.000054415 12 1 -0.000034800 -0.000007614 0.000036920 13 6 0.000030766 0.000073561 -0.000002173 14 1 0.000010134 0.000017824 -0.000018810 15 1 0.000007353 0.000006194 -0.000009152 16 6 0.000035678 -0.000066783 -0.000005227 17 1 -0.000015190 -0.000020270 -0.000018207 18 1 0.000009397 -0.000006662 -0.000036763 19 8 0.000815761 0.000209089 0.000141602 20 8 0.001049386 -0.000060811 0.000148251 21 6 0.000281105 -0.000118641 -0.001222247 22 1 -0.000600756 -0.000031429 0.000271314 23 1 0.000227718 0.000031369 -0.000128444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222247 RMS 0.000297749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965357 RMS 0.000150365 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 0.00405 0.00444 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07203 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 0.18600 0.18980 Eigenvalues --- 0.23123 0.25514 0.25778 0.25890 0.28657 Eigenvalues --- 0.29151 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56243 0.56127 0.17454 -0.17441 -0.15665 D67 R13 D3 D33 D20 1 0.15617 -0.12390 -0.11776 0.11757 0.11211 RFO step: Lambda0=5.750706460D-07 Lambda=-2.13713830D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00593884 RMS(Int)= 0.00002321 Iteration 2 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00008 0.00000 -0.00055 -0.00054 2.61250 R2 2.66796 -0.00015 0.00000 -0.00075 -0.00074 2.66722 R3 2.05428 0.00000 0.00000 0.00006 0.00006 2.05433 R4 4.34848 -0.00003 0.00000 0.01079 0.01079 4.35927 R5 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R6 2.86211 0.00002 0.00000 -0.00030 -0.00030 2.86181 R7 2.61290 -0.00013 0.00000 0.00075 0.00075 2.61365 R8 4.35635 -0.00004 0.00000 -0.01738 -0.01738 4.33897 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R10 2.86199 0.00002 0.00000 0.00073 0.00073 2.86272 R11 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R12 2.04359 -0.00001 0.00000 -0.00029 -0.00029 2.04330 R13 2.61465 -0.00031 0.00000 -0.00042 -0.00042 2.61423 R14 2.63439 -0.00086 0.00000 -0.00428 -0.00428 2.63011 R15 2.04343 -0.00001 0.00000 0.00033 0.00033 2.04376 R16 2.63424 -0.00097 0.00000 -0.00125 -0.00125 2.63299 R17 2.07551 0.00002 0.00000 -0.00006 -0.00006 2.07545 R18 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07620 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07539 0.00003 0.00000 0.00025 0.00025 2.07564 R21 2.07630 0.00000 0.00000 0.00007 0.00007 2.07637 R22 2.68500 -0.00023 0.00000 0.00001 0.00001 2.68501 R23 2.68456 -0.00008 0.00000 -0.00062 -0.00062 2.68394 R24 2.08624 0.00032 0.00000 0.00097 0.00097 2.08721 R25 2.06698 -0.00019 0.00000 -0.00044 -0.00044 2.06654 A1 2.06888 0.00000 0.00000 0.00073 0.00072 2.06961 A2 2.09676 0.00001 0.00000 -0.00033 -0.00033 2.09643 A3 2.09008 -0.00001 0.00000 0.00003 0.00003 2.09012 A4 1.69984 -0.00007 0.00000 -0.00331 -0.00330 1.69654 A5 2.07752 -0.00002 0.00000 -0.00019 -0.00019 2.07733 A6 2.10507 0.00006 0.00000 0.00243 0.00241 2.10748 A7 1.73558 0.00001 0.00000 0.00043 0.00044 1.73602 A8 1.64458 0.00004 0.00000 -0.00337 -0.00337 1.64121 A9 2.02354 -0.00003 0.00000 0.00040 0.00040 2.02394 A10 1.69782 -0.00006 0.00000 0.00367 0.00368 1.70150 A11 2.07772 -0.00002 0.00000 -0.00093 -0.00094 2.07678 A12 2.10675 0.00005 0.00000 -0.00234 -0.00237 2.10438 A13 1.73661 0.00001 0.00000 -0.00066 -0.00066 1.73595 A14 1.64142 0.00005 0.00000 0.00486 0.00486 1.64628 A15 2.02340 -0.00002 0.00000 0.00001 0.00000 2.02341 A16 2.06933 0.00001 0.00000 -0.00110 -0.00111 2.06822 A17 2.09010 -0.00001 0.00000 0.00037 0.00037 2.09047 A18 2.09640 0.00000 0.00000 0.00072 0.00072 2.09712 A19 1.54731 -0.00001 0.00000 -0.00567 -0.00566 1.54164 A20 1.86899 0.00002 0.00000 -0.00325 -0.00326 1.86573 A21 1.78654 -0.00023 0.00000 -0.00071 -0.00070 1.78584 A22 2.22038 0.00002 0.00000 0.00241 0.00238 2.22276 A23 2.03122 -0.00003 0.00000 0.00204 0.00203 2.03325 A24 1.90154 0.00011 0.00000 0.00098 0.00097 1.90251 A25 1.86744 0.00000 0.00000 0.00347 0.00346 1.87090 A26 1.54448 0.00001 0.00000 0.00462 0.00464 1.54912 A27 1.78848 -0.00025 0.00000 -0.00211 -0.00210 1.78638 A28 2.22169 0.00000 0.00000 -0.00286 -0.00288 2.21881 A29 1.90141 0.00016 0.00000 -0.00030 -0.00030 1.90111 A30 2.03158 -0.00006 0.00000 -0.00037 -0.00037 2.03121 A31 1.92255 0.00001 0.00000 0.00044 0.00045 1.92300 A32 1.88603 0.00002 0.00000 -0.00074 -0.00073 1.88530 A33 1.96950 -0.00004 0.00000 -0.00025 -0.00029 1.96921 A34 1.83804 -0.00001 0.00000 0.00062 0.00062 1.83866 A35 1.93672 0.00002 0.00000 -0.00020 -0.00019 1.93653 A36 1.90555 0.00001 0.00000 0.00017 0.00018 1.90573 A37 1.96958 -0.00006 0.00000 -0.00046 -0.00050 1.96909 A38 1.92319 0.00001 0.00000 -0.00058 -0.00057 1.92261 A39 1.88508 0.00003 0.00000 0.00150 0.00151 1.88659 A40 1.93652 0.00003 0.00000 0.00039 0.00040 1.93692 A41 1.90550 0.00001 0.00000 -0.00013 -0.00012 1.90539 A42 1.83850 -0.00002 0.00000 -0.00068 -0.00069 1.83781 A43 1.84815 -0.00019 0.00000 -0.00094 -0.00094 1.84720 A44 1.84833 -0.00022 0.00000 -0.00059 -0.00059 1.84774 A45 1.87312 0.00002 0.00000 -0.00001 -0.00002 1.87310 A46 1.91453 0.00034 0.00000 0.00359 0.00358 1.91812 A47 1.91432 -0.00025 0.00000 -0.00303 -0.00303 1.91129 A48 1.91410 0.00039 0.00000 0.00398 0.00397 1.91807 A49 1.91483 -0.00030 0.00000 -0.00211 -0.00212 1.91272 A50 1.93200 -0.00020 0.00000 -0.00232 -0.00232 1.92968 D1 -1.15304 -0.00002 0.00000 0.00157 0.00157 -1.15146 D2 -2.98812 0.00001 0.00000 0.00313 0.00313 -2.98499 D3 0.58165 -0.00001 0.00000 -0.00392 -0.00393 0.57771 D4 1.73839 -0.00001 0.00000 0.00351 0.00351 1.74190 D5 -0.09669 0.00003 0.00000 0.00507 0.00507 -0.09162 D6 -2.81011 0.00000 0.00000 -0.00199 -0.00199 -2.81210 D7 0.00026 0.00001 0.00000 0.00125 0.00125 0.00151 D8 2.89305 0.00002 0.00000 0.00129 0.00129 2.89434 D9 -2.89215 -0.00001 0.00000 -0.00062 -0.00063 -2.89278 D10 0.00064 0.00000 0.00000 -0.00059 -0.00059 0.00005 D11 -3.04194 0.00003 0.00000 0.00495 0.00495 -3.03698 D12 0.99438 0.00001 0.00000 0.00521 0.00520 0.99958 D13 -1.00454 -0.00002 0.00000 0.00567 0.00567 -0.99887 D14 -0.92700 0.00000 0.00000 0.00396 0.00397 -0.92304 D15 3.10932 -0.00003 0.00000 0.00422 0.00421 3.11353 D16 1.11039 -0.00006 0.00000 0.00468 0.00468 1.11507 D17 1.11835 -0.00002 0.00000 0.00368 0.00369 1.12204 D18 -1.12851 -0.00004 0.00000 0.00394 0.00394 -1.12457 D19 -3.12744 -0.00008 0.00000 0.00440 0.00440 -3.12303 D20 -0.55499 0.00002 0.00000 0.01229 0.01229 -0.54269 D21 -2.73039 0.00002 0.00000 0.01257 0.01258 -2.71781 D22 1.55308 0.00002 0.00000 0.01286 0.01287 1.56594 D23 1.21071 -0.00002 0.00000 0.00678 0.00677 1.21748 D24 -0.96470 -0.00002 0.00000 0.00706 0.00706 -0.95764 D25 -2.96441 -0.00002 0.00000 0.00735 0.00734 -2.95707 D26 3.00217 0.00000 0.00000 0.00560 0.00560 3.00777 D27 0.82677 0.00000 0.00000 0.00588 0.00588 0.83265 D28 -1.17295 0.00000 0.00000 0.00617 0.00617 -1.16678 D29 1.15148 0.00003 0.00000 0.00123 0.00123 1.15271 D30 -1.74039 0.00002 0.00000 0.00125 0.00125 -1.73915 D31 2.98659 -0.00001 0.00000 0.00243 0.00243 2.98903 D32 0.09472 -0.00002 0.00000 0.00245 0.00245 0.09717 D33 -0.57858 0.00000 0.00000 -0.00628 -0.00628 -0.58485 D34 2.81274 -0.00001 0.00000 -0.00627 -0.00626 2.80648 D35 -0.99808 -0.00003 0.00000 0.00502 0.00503 -0.99305 D36 3.03822 -0.00003 0.00000 0.00563 0.00562 3.04384 D37 1.00096 0.00005 0.00000 0.00509 0.00509 1.00605 D38 -3.11293 0.00001 0.00000 0.00516 0.00517 -3.10776 D39 0.92337 0.00001 0.00000 0.00577 0.00576 0.92913 D40 -1.11390 0.00009 0.00000 0.00523 0.00523 -1.10866 D41 1.12558 0.00003 0.00000 0.00417 0.00418 1.12976 D42 -1.12130 0.00002 0.00000 0.00478 0.00477 -1.11653 D43 3.12462 0.00010 0.00000 0.00425 0.00424 3.12886 D44 2.71957 -0.00001 0.00000 0.01431 0.01430 2.73387 D45 -1.56426 -0.00001 0.00000 0.01487 0.01487 -1.54939 D46 0.54446 -0.00001 0.00000 0.01441 0.01441 0.55887 D47 0.95789 0.00002 0.00000 0.00741 0.00741 0.96530 D48 2.95725 0.00002 0.00000 0.00797 0.00798 2.96523 D49 -1.21721 0.00002 0.00000 0.00752 0.00752 -1.20969 D50 -0.83307 -0.00001 0.00000 0.00565 0.00565 -0.82742 D51 1.16629 -0.00001 0.00000 0.00622 0.00622 1.17251 D52 -3.00818 -0.00001 0.00000 0.00576 0.00576 -3.00241 D53 0.00221 0.00000 0.00000 -0.00601 -0.00601 -0.00380 D54 1.77254 0.00002 0.00000 0.00176 0.00175 1.77430 D55 -1.91941 0.00022 0.00000 -0.00511 -0.00511 -1.92452 D56 -1.77259 -0.00001 0.00000 0.00320 0.00321 -1.76938 D57 -0.00226 0.00001 0.00000 0.01097 0.01097 0.00871 D58 2.58897 0.00020 0.00000 0.00410 0.00411 2.59308 D59 1.92241 -0.00019 0.00000 -0.00793 -0.00793 1.91447 D60 -2.59045 -0.00018 0.00000 -0.00016 -0.00017 -2.59062 D61 0.00078 0.00002 0.00000 -0.00703 -0.00703 -0.00625 D62 2.15737 0.00014 0.00000 0.00339 0.00338 2.16075 D63 -2.47308 0.00001 0.00000 -0.00294 -0.00295 -2.47602 D64 0.18240 0.00018 0.00000 0.00700 0.00701 0.18941 D65 -2.15775 -0.00015 0.00000 0.00123 0.00124 -2.15651 D66 -0.18368 -0.00020 0.00000 0.00404 0.00403 -0.17965 D67 2.47483 -0.00002 0.00000 -0.00288 -0.00290 2.47194 D68 0.00662 -0.00001 0.00000 -0.01629 -0.01629 -0.00967 D69 2.17472 -0.00002 0.00000 -0.01711 -0.01712 2.15761 D70 -2.08976 -0.00002 0.00000 -0.01780 -0.01780 -2.10755 D71 -2.16073 0.00000 0.00000 -0.01653 -0.01653 -2.17726 D72 0.00738 -0.00001 0.00000 -0.01735 -0.01735 -0.00998 D73 2.02608 -0.00001 0.00000 -0.01804 -0.01803 2.00805 D74 2.10417 0.00000 0.00000 -0.01728 -0.01728 2.08689 D75 -2.01091 -0.00001 0.00000 -0.01810 -0.01810 -2.02902 D76 0.00779 -0.00001 0.00000 -0.01878 -0.01878 -0.01099 D77 -0.29453 -0.00030 0.00000 -0.00449 -0.00450 -0.29903 D78 1.78393 0.00036 0.00000 0.00226 0.00227 1.78620 D79 -2.37376 0.00018 0.00000 -0.00026 -0.00027 -2.37402 D80 0.29503 0.00031 0.00000 0.00030 0.00030 0.29532 D81 -1.78371 -0.00032 0.00000 -0.00621 -0.00622 -1.78993 D82 2.37392 -0.00014 0.00000 -0.00453 -0.00452 2.36940 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.028854 0.001800 NO RMS Displacement 0.005939 0.001200 NO Predicted change in Energy=-1.046459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787322 -0.706793 1.529643 2 6 0 1.111889 -1.367537 0.359464 3 6 0 1.103553 1.365185 0.357072 4 6 0 0.783730 0.704634 1.529380 5 1 0 0.322614 -1.247347 2.350404 6 1 0 0.316428 1.243438 2.349770 7 6 0 -0.718756 -0.692545 -0.871216 8 1 0 -0.388729 -1.350011 -1.663655 9 6 0 -0.714837 0.690838 -0.872040 10 1 0 -0.386970 1.342243 -1.670688 11 1 0 0.965071 2.444001 0.304496 12 1 0 0.975198 -2.446547 0.306691 13 6 0 2.115841 0.779507 -0.605805 14 1 0 1.949915 1.174996 -1.616884 15 1 0 3.111614 1.139427 -0.312563 16 6 0 2.115112 -0.778137 -0.609851 17 1 0 1.938740 -1.168645 -1.621203 18 1 0 3.113899 -1.140148 -0.329388 19 8 0 -1.781715 -1.142335 -0.093462 20 8 0 -1.781752 1.146235 -0.100259 21 6 0 -2.579041 0.003091 0.173136 22 1 0 -3.469923 0.001259 -0.479745 23 1 0 -2.874469 0.005391 1.226037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382478 0.000000 3 C 2.401670 2.732736 0.000000 4 C 1.411432 2.402141 1.383084 0.000000 5 H 1.087107 2.145051 3.377657 2.167242 0.000000 6 H 2.167430 3.378056 2.145981 1.087070 2.490793 7 C 2.834184 2.306827 3.010607 3.157916 3.430903 8 H 3.463232 2.518963 3.698991 3.973877 4.077894 9 C 3.158787 3.015036 2.296084 2.830673 3.900899 10 H 3.977390 3.702838 2.516743 3.466629 4.835149 11 H 3.385275 3.814761 1.088938 2.135094 4.269022 12 H 2.134866 1.088913 3.814225 3.385494 2.457786 13 C 2.921333 2.559192 1.514884 2.517765 4.007864 14 H 3.846217 3.327569 2.156154 3.388245 4.924960 15 H 3.493506 3.276490 2.128776 3.000141 4.535042 16 C 2.519038 1.514404 2.559691 2.923610 3.492323 17 H 3.386281 2.155524 3.321355 3.843097 4.288557 18 H 3.009445 2.129382 3.284724 3.505414 3.870924 19 O 3.069872 2.937483 3.849080 3.553367 3.226718 20 O 3.562363 3.860512 2.929518 3.071226 4.020366 21 C 3.698167 3.941612 3.930729 3.693208 3.837146 22 H 4.760579 4.854985 4.845332 4.756562 4.894088 23 H 3.742738 4.304292 4.292878 3.736760 3.613155 6 7 8 9 10 6 H 0.000000 7 C 3.897998 0.000000 8 H 4.830197 1.081267 0.000000 9 C 3.427672 1.383389 2.213158 0.000000 10 H 4.082722 2.211244 2.692263 1.081510 0.000000 11 H 2.458707 3.749066 4.483405 2.698131 2.635003 12 H 4.268974 2.708038 2.635328 3.753506 4.485583 13 C 3.491209 3.205046 3.453515 2.844553 2.777537 14 H 4.290373 3.341487 3.441963 2.808933 2.343480 15 H 3.861593 4.282517 4.502794 3.893068 3.758421 16 C 4.010160 2.847182 2.776106 3.199257 3.446999 17 H 4.921246 2.802042 2.334911 3.325717 3.422855 18 H 4.548100 3.896559 3.754027 4.278575 4.496381 19 O 4.007930 1.391795 2.109276 2.259411 3.256698 20 O 3.227143 2.259523 3.258215 1.393319 2.109522 21 C 3.828829 2.243934 3.162618 2.245138 3.161991 22 H 4.887291 2.864181 3.566697 2.867039 3.566676 23 H 3.602410 3.087504 4.045533 3.088005 4.045471 11 12 13 14 15 11 H 0.000000 12 H 4.890559 0.000000 13 C 2.218887 3.541347 0.000000 14 H 2.504394 4.214948 1.098282 0.000000 15 H 2.586566 4.219829 1.098680 1.747015 0.000000 16 C 3.541299 2.218794 1.557649 2.203664 2.181386 17 H 4.208035 2.505638 2.204018 2.343672 2.900925 18 H 4.226748 2.585598 2.181193 2.893510 2.279638 19 O 4.534867 3.075981 4.375719 4.649290 5.403620 20 O 3.064810 4.546918 3.947315 4.028190 4.897974 21 C 4.305349 4.318700 4.821979 5.008889 5.823291 22 H 5.123592 5.135108 5.641127 5.660864 6.681318 23 H 4.640919 4.655870 5.371973 5.720564 6.283830 16 17 18 19 20 16 C 0.000000 17 H 1.098379 0.000000 18 H 1.098766 1.746596 0.000000 19 O 3.947728 4.021998 4.901296 0.000000 20 O 4.375893 4.638319 5.408091 2.288581 0.000000 21 C 4.822702 5.000296 5.828301 1.420846 1.420279 22 H 5.640656 5.650242 6.683721 2.075348 2.074825 23 H 5.374041 5.714203 6.292230 2.062150 2.062672 21 22 23 21 C 0.000000 22 H 1.104504 0.000000 23 H 1.093564 1.806731 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818105 0.711590 1.464251 2 6 0 -1.109422 1.367250 0.282520 3 6 0 -1.096976 -1.365444 0.291143 4 6 0 -0.812419 -0.699820 1.469657 5 1 0 -0.378306 1.256078 2.296063 6 1 0 -0.368419 -1.234678 2.305428 7 6 0 0.757297 0.690385 -0.891647 8 1 0 0.449524 1.344231 -1.695948 9 6 0 0.755451 -0.692996 -0.887131 10 1 0 0.451954 -1.348029 -1.692416 11 1 0 -0.955425 -2.444235 0.246876 12 1 0 -0.972847 2.446262 0.229497 13 6 0 -2.081648 -0.785138 -0.703110 14 1 0 -1.885751 -1.184299 -1.707361 15 1 0 -3.085008 -1.145498 -0.437581 16 6 0 -2.083106 0.772478 -0.713274 17 1 0 -1.877923 1.159323 -1.720591 18 1 0 -3.090175 1.133988 -0.463451 19 8 0 1.796480 1.144897 -0.085041 20 8 0 1.800101 -1.143680 -0.082812 21 6 0 2.587394 0.001790 0.209181 22 1 0 3.496915 0.002497 -0.417476 23 1 0 2.852025 0.004064 1.270241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529763 0.9986145 0.9271050 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 649.0851272558 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002418 -0.000181 -0.000945 Ang= 0.30 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) = -500.490583855 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000044273 0.000009831 0.000094312 2 6 -0.000125978 -0.000067129 -0.000088281 3 6 0.000112908 -0.000037819 0.000110116 4 6 -0.000036587 0.000048029 -0.000093633 5 1 0.000000107 -0.000002332 -0.000004941 6 1 -0.000040742 -0.000007518 -0.000020986 7 6 0.000450035 0.000045755 -0.000000469 8 1 -0.000020581 0.000027161 -0.000052556 9 6 -0.000209112 -0.000000370 -0.000297547 10 1 0.000048917 0.000009080 0.000033718 11 1 -0.000032358 -0.000006968 -0.000012766 12 1 0.000052946 -0.000010944 0.000038629 13 6 -0.000112006 0.000028338 -0.000010197 14 1 -0.000005939 -0.000002275 -0.000005908 15 1 0.000008062 0.000002155 -0.000005810 16 6 0.000080382 0.000018182 -0.000011636 17 1 -0.000000356 0.000007549 0.000009246 18 1 -0.000015211 -0.000007455 0.000004277 19 8 -0.000294166 0.000049634 0.000066070 20 8 0.000225221 -0.000034724 0.000109401 21 6 -0.000127711 -0.000076737 0.000139825 22 1 0.000028060 -0.000025793 -0.000030733 23 1 -0.000030163 0.000034352 0.000029868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450035 RMS 0.000097469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309445 RMS 0.000039334 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 -0.00004 0.00256 0.00400 0.00470 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02528 0.02837 0.03216 0.03504 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09442 Eigenvalues --- 0.09549 0.10144 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18980 Eigenvalues --- 0.23121 0.25515 0.25791 0.25891 0.28657 Eigenvalues --- 0.29171 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31969 0.32751 0.33968 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37317 0.38792 0.39092 Eigenvalues --- 0.41531 0.41593 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56280 0.56101 0.17476 -0.17421 -0.15648 D67 R13 D3 D33 D20 1 0.15624 -0.12379 -0.11810 0.11709 0.11228 RFO step: Lambda0=4.820166800D-10 Lambda=-4.44383474D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.12734673 RMS(Int)= 0.08549102 Iteration 2 RMS(Cart)= 0.06719783 RMS(Int)= 0.02053430 Iteration 3 RMS(Cart)= 0.01658930 RMS(Int)= 0.00580107 Iteration 4 RMS(Cart)= 0.00039835 RMS(Int)= 0.00578690 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00578690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 0.00005 0.00000 0.00924 0.00926 2.62176 R2 2.66722 0.00001 0.00000 0.00085 0.00047 2.66769 R3 2.05433 0.00000 0.00000 -0.00134 -0.00134 2.05299 R4 4.35927 -0.00001 0.00000 -0.04919 -0.04933 4.30994 R5 2.05775 0.00000 0.00000 0.00201 0.00201 2.05976 R6 2.86181 0.00004 0.00000 0.00238 0.00281 2.86462 R7 2.61365 -0.00007 0.00000 -0.01005 -0.01035 2.60330 R8 4.33897 -0.00004 0.00000 0.02951 0.02859 4.36756 R9 2.05779 0.00000 0.00000 -0.00205 -0.00205 2.05574 R10 2.86272 -0.00004 0.00000 -0.00348 -0.00224 2.86048 R11 2.05426 0.00000 0.00000 0.00081 0.00081 2.05508 R12 2.04330 0.00002 0.00000 0.00214 0.00214 2.04544 R13 2.61423 -0.00006 0.00000 -0.00184 -0.00689 2.60734 R14 2.63011 0.00031 0.00000 0.02191 0.02051 2.65062 R15 2.04376 0.00000 0.00000 -0.00192 -0.00192 2.04183 R16 2.63299 -0.00001 0.00000 0.00357 0.00277 2.63576 R17 2.07545 0.00000 0.00000 -0.00531 -0.00531 2.07014 R18 2.07620 0.00001 0.00000 0.00274 0.00274 2.07894 R19 2.94353 0.00003 0.00000 0.00049 0.00248 2.94601 R20 2.07564 -0.00001 0.00000 0.00458 0.00458 2.08022 R21 2.07637 -0.00001 0.00000 -0.00265 -0.00265 2.07372 R22 2.68501 -0.00002 0.00000 -0.00533 -0.00284 2.68217 R23 2.68394 0.00010 0.00000 0.00642 0.00943 2.69336 R24 2.08721 0.00000 0.00000 0.00015 0.00015 2.08736 R25 2.06654 0.00004 0.00000 0.00188 0.00188 2.06842 A1 2.06961 -0.00002 0.00000 0.00282 -0.00425 2.06536 A2 2.09643 0.00000 0.00000 -0.01346 -0.01055 2.08588 A3 2.09012 0.00001 0.00000 -0.00001 0.00317 2.09329 A4 1.69654 -0.00002 0.00000 -0.01798 -0.01294 1.68360 A5 2.07733 -0.00001 0.00000 -0.01374 -0.01371 2.06362 A6 2.10748 -0.00001 0.00000 0.04617 0.03600 2.14347 A7 1.73602 0.00004 0.00000 0.04985 0.05252 1.78854 A8 1.64121 -0.00001 0.00000 -0.06184 -0.06929 1.57192 A9 2.02394 0.00001 0.00000 -0.01938 -0.00946 2.01448 A10 1.70150 -0.00001 0.00000 0.00555 0.01025 1.71175 A11 2.07678 -0.00001 0.00000 0.01021 0.01033 2.08711 A12 2.10438 0.00002 0.00000 -0.04370 -0.05249 2.05189 A13 1.73595 -0.00002 0.00000 -0.04237 -0.04084 1.69511 A14 1.64628 -0.00001 0.00000 0.06483 0.05797 1.70425 A15 2.02341 0.00000 0.00000 0.02128 0.03029 2.05370 A16 2.06822 0.00003 0.00000 -0.00263 -0.01027 2.05795 A17 2.09047 -0.00001 0.00000 -0.00120 0.00256 2.09303 A18 2.09712 -0.00001 0.00000 0.00972 0.01326 2.11037 A19 1.54164 0.00003 0.00000 -0.00371 0.00199 1.54363 A20 1.86573 0.00002 0.00000 0.01512 0.00343 1.86916 A21 1.78584 0.00001 0.00000 0.05893 0.06437 1.85022 A22 2.22276 -0.00002 0.00000 -0.01053 -0.01453 2.20823 A23 2.03325 0.00005 0.00000 -0.00137 -0.00242 2.03083 A24 1.90251 -0.00006 0.00000 -0.02170 -0.01846 1.88406 A25 1.87090 0.00000 0.00000 -0.01374 -0.02352 1.84738 A26 1.54912 -0.00001 0.00000 0.01902 0.02296 1.57207 A27 1.78638 -0.00008 0.00000 -0.09031 -0.08439 1.70199 A28 2.21881 0.00002 0.00000 0.01852 0.01437 2.23318 A29 1.90111 0.00001 0.00000 0.01391 0.01494 1.91605 A30 2.03121 0.00002 0.00000 0.00860 0.00860 2.03981 A31 1.92300 0.00000 0.00000 0.02442 0.03687 1.95987 A32 1.88530 -0.00001 0.00000 -0.03316 -0.02558 1.85972 A33 1.96921 0.00001 0.00000 0.00659 -0.02625 1.94296 A34 1.83866 0.00000 0.00000 0.01103 0.00633 1.84499 A35 1.93653 0.00000 0.00000 -0.00386 0.00633 1.94286 A36 1.90573 -0.00001 0.00000 -0.00604 0.00257 1.90830 A37 1.96909 -0.00002 0.00000 -0.00860 -0.03925 1.92984 A38 1.92261 0.00000 0.00000 -0.02459 -0.01654 1.90608 A39 1.88659 0.00000 0.00000 0.03447 0.04548 1.93207 A40 1.93692 0.00000 0.00000 0.00308 0.00978 1.94670 A41 1.90539 0.00001 0.00000 0.00780 0.01890 1.92428 A42 1.83781 0.00000 0.00000 -0.01090 -0.01545 1.82236 A43 1.84720 0.00005 0.00000 0.01095 0.00706 1.85427 A44 1.84774 0.00011 0.00000 -0.00172 -0.00436 1.84338 A45 1.87310 -0.00010 0.00000 -0.00848 -0.00782 1.86528 A46 1.91812 -0.00001 0.00000 -0.00462 -0.00409 1.91402 A47 1.91129 0.00006 0.00000 0.01197 0.01107 1.92235 A48 1.91807 0.00001 0.00000 -0.00297 -0.00246 1.91562 A49 1.91272 0.00003 0.00000 -0.00059 -0.00145 1.91126 A50 1.92968 0.00001 0.00000 0.00438 0.00438 1.93406 D1 -1.15146 0.00003 0.00000 0.05023 0.05403 -1.09744 D2 -2.98499 0.00000 0.00000 0.00633 0.00408 -2.98092 D3 0.57771 0.00001 0.00000 -0.02393 -0.02990 0.54781 D4 1.74190 0.00001 0.00000 0.00225 0.00713 1.74903 D5 -0.09162 -0.00002 0.00000 -0.04165 -0.04282 -0.13445 D6 -2.81210 -0.00001 0.00000 -0.07191 -0.07680 -2.88891 D7 0.00151 -0.00003 0.00000 -0.13330 -0.13295 -0.13145 D8 2.89434 -0.00003 0.00000 -0.10563 -0.10505 2.78929 D9 -2.89278 -0.00001 0.00000 -0.08354 -0.08385 -2.97663 D10 0.00005 -0.00001 0.00000 -0.05587 -0.05594 -0.05589 D11 -3.03698 -0.00001 0.00000 0.16700 0.16550 -2.87149 D12 0.99958 0.00000 0.00000 0.17646 0.17955 1.17913 D13 -0.99887 0.00005 0.00000 0.16932 0.16973 -0.82915 D14 -0.92304 -0.00002 0.00000 0.16017 0.16070 -0.76234 D15 3.11353 -0.00001 0.00000 0.16962 0.17475 -2.99491 D16 1.11507 0.00004 0.00000 0.16248 0.16493 1.28000 D17 1.12204 0.00000 0.00000 0.13465 0.14190 1.26394 D18 -1.12457 0.00001 0.00000 0.14411 0.15595 -0.96862 D19 -3.12303 0.00006 0.00000 0.13697 0.14613 -2.97690 D20 -0.54269 0.00000 0.00000 0.34034 0.33811 -0.20459 D21 -2.71781 0.00001 0.00000 0.36144 0.36484 -2.35297 D22 1.56594 0.00001 0.00000 0.36830 0.36724 1.93318 D23 1.21748 -0.00003 0.00000 0.28943 0.28379 1.50128 D24 -0.95764 -0.00002 0.00000 0.31054 0.31053 -0.64711 D25 -2.95707 -0.00002 0.00000 0.31739 0.31293 -2.64414 D26 3.00777 0.00002 0.00000 0.31027 0.30638 -2.96904 D27 0.83265 0.00002 0.00000 0.33138 0.33311 1.16576 D28 -1.16678 0.00002 0.00000 0.33824 0.33551 -0.83127 D29 1.15271 0.00002 0.00000 0.05545 0.05166 1.20437 D30 -1.73915 0.00002 0.00000 0.02928 0.02508 -1.71407 D31 2.98903 -0.00001 0.00000 0.01183 0.01263 3.00165 D32 0.09717 -0.00001 0.00000 -0.01435 -0.01395 0.08322 D33 -0.58485 0.00003 0.00000 -0.01462 -0.00920 -0.59406 D34 2.80648 0.00003 0.00000 -0.04079 -0.03578 2.77070 D35 -0.99305 0.00000 0.00000 0.17249 0.16832 -0.82473 D36 3.04384 -0.00002 0.00000 0.14849 0.14976 -3.08958 D37 1.00605 -0.00003 0.00000 0.14298 0.14315 1.14921 D38 -3.10776 0.00002 0.00000 0.17107 0.16511 -2.94265 D39 0.92913 0.00000 0.00000 0.14708 0.14655 1.07568 D40 -1.10866 -0.00001 0.00000 0.14157 0.13995 -0.96872 D41 1.12976 0.00002 0.00000 0.14176 0.12911 1.25887 D42 -1.11653 0.00000 0.00000 0.11776 0.11055 -1.00598 D43 3.12886 -0.00001 0.00000 0.11225 0.10394 -3.05038 D44 2.73387 -0.00002 0.00000 0.35047 0.34657 3.08043 D45 -1.54939 -0.00002 0.00000 0.35808 0.35878 -1.19061 D46 0.55887 -0.00002 0.00000 0.33198 0.32981 0.88869 D47 0.96530 0.00000 0.00000 0.31243 0.31228 1.27759 D48 2.96523 -0.00001 0.00000 0.32004 0.32450 -2.99345 D49 -1.20969 -0.00001 0.00000 0.29395 0.29553 -0.91416 D50 -0.82742 0.00002 0.00000 0.32280 0.32095 -0.50647 D51 1.17251 0.00002 0.00000 0.33041 0.33316 1.50568 D52 -3.00241 0.00001 0.00000 0.30431 0.30420 -2.69822 D53 -0.00380 -0.00001 0.00000 -0.20400 -0.20274 -0.20654 D54 1.77430 -0.00001 0.00000 -0.18121 -0.18507 1.58923 D55 -1.92452 0.00008 0.00000 -0.09983 -0.10199 -2.02651 D56 -1.76938 -0.00005 0.00000 -0.20685 -0.20155 -1.97093 D57 0.00871 -0.00006 0.00000 -0.18406 -0.18388 -0.17517 D58 2.59308 0.00004 0.00000 -0.10268 -0.10080 2.49228 D59 1.91447 -0.00001 0.00000 -0.13883 -0.13550 1.77898 D60 -2.59062 -0.00001 0.00000 -0.11604 -0.11783 -2.70845 D61 -0.00625 0.00008 0.00000 -0.03466 -0.03475 -0.04099 D62 2.16075 -0.00005 0.00000 0.07650 0.06819 2.22894 D63 -2.47602 0.00000 0.00000 0.10233 0.10343 -2.37259 D64 0.18941 -0.00006 0.00000 0.04031 0.04145 0.23086 D65 -2.15651 -0.00003 0.00000 0.06826 0.07425 -2.08227 D66 -0.17965 -0.00006 0.00000 0.01595 0.01527 -0.16438 D67 2.47194 0.00002 0.00000 0.09083 0.08982 2.56176 D68 -0.00967 0.00001 0.00000 -0.45587 -0.45076 -0.46044 D69 2.15761 0.00001 0.00000 -0.49236 -0.49342 1.66419 D70 -2.10755 0.00001 0.00000 -0.49922 -0.49519 -2.60275 D71 -2.17726 0.00000 0.00000 -0.49004 -0.48435 -2.66161 D72 -0.00998 0.00000 0.00000 -0.52653 -0.52701 -0.53698 D73 2.00805 0.00000 0.00000 -0.53339 -0.52878 1.47927 D74 2.08689 0.00001 0.00000 -0.49765 -0.49726 1.58963 D75 -2.02902 0.00000 0.00000 -0.53414 -0.53991 -2.56893 D76 -0.01099 0.00001 0.00000 -0.54099 -0.54169 -0.55268 D77 -0.29903 0.00005 0.00000 -0.03023 -0.03192 -0.33095 D78 1.78620 -0.00001 0.00000 -0.04142 -0.04170 1.74450 D79 -2.37402 0.00004 0.00000 -0.03124 -0.03172 -2.40574 D80 0.29532 0.00001 0.00000 0.00712 0.00885 0.30418 D81 -1.78993 0.00008 0.00000 0.01938 0.01969 -1.77024 D82 2.36940 0.00005 0.00000 0.01622 0.01676 2.38616 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.916953 0.001800 NO RMS Displacement 0.186611 0.001200 NO Predicted change in Energy=-1.130777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870262 -0.706914 1.535603 2 6 0 1.192840 -1.353648 0.351333 3 6 0 1.029197 1.361213 0.348609 4 6 0 0.705990 0.694949 1.510257 5 1 0 0.484560 -1.282946 2.372069 6 1 0 0.148372 1.190182 2.301752 7 6 0 -0.716231 -0.804620 -0.769252 8 1 0 -0.474994 -1.570135 -1.495459 9 6 0 -0.688227 0.559549 -0.974076 10 1 0 -0.287493 1.096097 -1.822010 11 1 0 0.791658 2.418408 0.251980 12 1 0 1.169794 -2.443276 0.335977 13 6 0 2.182525 0.822234 -0.470306 14 1 0 2.325253 1.378232 -1.403342 15 1 0 3.094104 0.993885 0.121166 16 6 0 2.021749 -0.704869 -0.739500 17 1 0 1.549333 -0.895668 -1.715302 18 1 0 3.006559 -1.183112 -0.814619 19 8 0 -1.774246 -1.088547 0.106766 20 8 0 -1.743009 1.161611 -0.288235 21 6 0 -2.562042 0.090234 0.172979 22 1 0 -3.444104 -0.014799 -0.483556 23 1 0 -2.867115 0.282139 1.206499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387378 0.000000 3 C 2.389846 2.719790 0.000000 4 C 1.411683 2.403514 1.377605 0.000000 5 H 1.086395 2.142437 3.373811 2.168829 0.000000 6 H 2.169581 3.371368 2.149388 1.087500 2.496864 7 C 2.799796 2.280722 2.997826 3.076943 3.396850 8 H 3.426689 2.497834 3.775709 3.944574 3.995121 9 C 3.214234 2.992565 2.311213 2.852032 3.995861 10 H 3.983065 3.593891 2.552556 3.500276 4.883258 11 H 3.379572 3.794631 1.087852 2.135629 4.276577 12 H 2.131613 1.089980 3.807107 3.382677 2.441635 13 C 2.843238 2.527654 1.513700 2.473659 3.923515 14 H 3.886159 3.438664 2.179308 3.402639 4.972298 15 H 3.136690 3.029636 2.109622 2.778853 4.130405 16 C 2.549906 1.515889 2.537289 2.958398 3.518378 17 H 3.326431 2.146581 3.102222 3.693984 4.241500 18 H 3.211553 2.162892 3.425880 3.771576 4.065148 19 O 3.029957 2.988928 3.730832 3.361877 3.204932 20 O 3.694178 3.918518 2.851409 3.074076 4.244425 21 C 3.777949 4.026878 3.813559 3.582461 4.000425 22 H 4.813499 4.898041 4.753559 4.658574 5.019680 23 H 3.880016 4.459859 4.132992 3.609676 3.878372 6 7 8 9 10 6 H 0.000000 7 C 3.762690 0.000000 8 H 4.735689 1.082398 0.000000 9 C 3.439280 1.379745 2.202922 0.000000 10 H 4.147800 2.214687 2.692691 1.080491 0.000000 11 H 2.474656 3.701966 4.535022 2.673691 2.685983 12 H 4.255536 2.731998 2.611870 3.766356 4.394059 13 C 3.457958 3.337486 3.719782 2.926432 2.828974 14 H 4.301383 3.797043 4.067276 3.152074 2.661076 15 H 3.670262 4.306520 4.682536 3.961594 3.901484 16 C 4.043510 2.739958 2.748434 2.999625 3.122164 17 H 4.738162 2.456844 2.145026 2.770153 2.711539 18 H 4.849075 3.742256 3.568549 4.088244 4.130425 19 O 3.702301 1.402647 2.118279 2.250307 3.271587 20 O 3.207207 2.269739 3.244640 1.394784 2.115486 21 C 3.617722 2.257340 3.145836 2.246593 3.188309 22 H 4.702745 2.854248 3.501233 2.857507 3.604128 23 H 3.334260 3.116238 4.056321 3.095064 4.060645 11 12 13 14 15 11 H 0.000000 12 H 4.877090 0.000000 13 C 2.236958 3.512730 0.000000 14 H 2.484748 4.354795 1.095472 0.000000 15 H 2.710652 3.945021 1.100127 1.750137 0.000000 16 C 3.500145 2.214619 1.558961 2.207286 2.185511 17 H 3.927769 2.597477 2.214076 2.422806 3.054397 18 H 4.360547 2.507108 2.195222 2.715006 2.371219 19 O 4.347837 3.248877 4.431720 5.017102 5.295051 20 O 2.880261 4.676459 3.944381 4.223877 4.857304 21 C 4.083374 4.513518 4.843611 5.294278 5.728112 22 H 4.939958 5.277991 5.688564 6.005999 6.643139 23 H 4.342968 4.947962 5.348107 5.913829 6.100874 16 17 18 19 20 16 C 0.000000 17 H 1.100804 0.000000 18 H 1.097365 1.737055 0.000000 19 O 3.908063 3.795170 4.869701 0.000000 20 O 4.226203 4.136234 5.322894 2.284779 0.000000 21 C 4.740881 4.630445 5.797075 1.419342 1.425267 22 H 5.515184 5.218002 6.563963 2.071193 2.077455 23 H 5.353699 5.424865 6.382157 2.069434 2.066717 21 22 23 21 C 0.000000 22 H 1.104583 0.000000 23 H 1.094559 1.810352 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902625 0.834661 1.399184 2 6 0 -1.194990 1.366167 0.151450 3 6 0 -1.006446 -1.335358 0.403391 4 6 0 -0.724809 -0.561560 1.507797 5 1 0 -0.547816 1.489536 2.190072 6 1 0 -0.186979 -0.975433 2.357565 7 6 0 0.752203 0.739488 -0.857216 8 1 0 0.526132 1.432245 -1.657570 9 6 0 0.742948 -0.637953 -0.936367 10 1 0 0.373102 -1.254744 -1.742744 11 1 0 -0.756394 -2.394051 0.411490 12 1 0 -1.181483 2.449991 0.036570 13 6 0 -2.139255 -0.887546 -0.495217 14 1 0 -2.248461 -1.528431 -1.376920 15 1 0 -3.066771 -1.015088 0.082473 16 6 0 -1.984387 0.610243 -0.898956 17 1 0 -1.484310 0.716367 -1.873856 18 1 0 -2.970805 1.067803 -1.046701 19 8 0 1.780464 1.115155 0.019694 20 8 0 1.781882 -1.161958 -0.167305 21 6 0 2.576663 -0.043107 0.217248 22 1 0 3.477265 0.011784 -0.419938 23 1 0 2.851940 -0.135767 1.272566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9652209 1.0076728 0.9401856 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 651.1238401149 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999460 0.032399 0.000626 -0.005387 Ang= 3.76 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) = -500.487005683 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671231 -0.000286847 -0.003075024 2 6 0.001305426 -0.003447734 0.002278708 3 6 0.001708846 0.004434069 -0.001999569 4 6 -0.001706955 -0.001397355 0.003229923 5 1 0.000498911 -0.000210567 0.000432207 6 1 0.000203632 -0.000170833 0.000016881 7 6 -0.010816469 -0.002678249 0.001366765 8 1 0.001203198 -0.000737026 0.001657107 9 6 0.000614599 0.003972139 0.004747217 10 1 -0.001872137 0.000197208 -0.000326014 11 1 0.000675136 0.000309267 0.000404927 12 1 -0.001654100 0.000222986 -0.000549351 13 6 0.000451388 -0.005871369 -0.002646631 14 1 -0.001896697 -0.000393178 -0.001237601 15 1 0.000801923 -0.002113319 -0.001202829 16 6 0.001458114 0.006275058 0.000622810 17 1 0.002547031 0.001385234 -0.000451249 18 1 0.001451517 0.001205232 0.003174058 19 8 0.004089699 -0.000727574 -0.001699917 20 8 -0.002175580 -0.000822775 -0.001395570 21 6 0.003400731 0.000995155 -0.003309721 22 1 -0.000358077 0.000747326 0.000532299 23 1 0.000741096 -0.000886849 -0.000569426 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816469 RMS 0.002465464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006759432 RMS 0.001291335 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 --- -0.03887 0.00125 0.00281 0.00406 0.00481 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02302 Eigenvalues --- 0.02371 0.02526 0.02836 0.03215 0.03503 Eigenvalues --- 0.03566 0.04063 0.04361 0.04632 0.05176 Eigenvalues --- 0.05181 0.05463 0.07159 0.07189 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09091 0.09435 Eigenvalues --- 0.09570 0.10130 0.10652 0.10960 0.11760 Eigenvalues --- 0.11845 0.12585 0.14395 0.18076 0.18941 Eigenvalues --- 0.23043 0.25357 0.25406 0.25747 0.28395 Eigenvalues --- 0.29099 0.29869 0.30383 0.31475 0.31874 Eigenvalues --- 0.31919 0.32751 0.33962 0.35268 0.35269 Eigenvalues --- 0.35969 0.36063 0.37306 0.38792 0.39092 Eigenvalues --- 0.41302 0.41425 0.43781 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56189 -0.56093 0.17588 -0.17353 -0.15629 D63 R13 D3 D56 D33 1 0.15595 0.12296 0.12153 -0.11552 -0.11344 RFO step: Lambda0=4.531405481D-05 Lambda=-3.99232875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05343169 RMS(Int)= 0.00206016 Iteration 2 RMS(Cart)= 0.00247478 RMS(Int)= 0.00063166 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00063165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62176 -0.00157 0.00000 -0.00342 -0.00351 2.61826 R2 2.66769 0.00031 0.00000 0.00021 -0.00019 2.66750 R3 2.05299 0.00027 0.00000 0.00140 0.00140 2.05439 R4 4.30994 0.00234 0.00000 0.06639 0.06622 4.37616 R5 2.05976 -0.00018 0.00000 -0.00163 -0.00163 2.05814 R6 2.86462 0.00314 0.00000 0.00306 0.00305 2.86767 R7 2.60330 0.00331 0.00000 0.01680 0.01649 2.61979 R8 4.36756 0.00152 0.00000 -0.07206 -0.07204 4.29552 R9 2.05574 0.00012 0.00000 0.00055 0.00055 2.05629 R10 2.86048 0.00286 0.00000 0.00582 0.00631 2.86679 R11 2.05508 -0.00017 0.00000 -0.00091 -0.00091 2.05417 R12 2.04544 -0.00032 0.00000 -0.00184 -0.00184 2.04359 R13 2.60734 0.00364 0.00000 0.01283 0.01273 2.62007 R14 2.65062 -0.00617 0.00000 -0.02632 -0.02642 2.62420 R15 2.04183 -0.00034 0.00000 0.00184 0.00184 2.04368 R16 2.63576 -0.00220 0.00000 0.00336 0.00348 2.63924 R17 2.07014 0.00061 0.00000 0.00240 0.00240 2.07255 R18 2.07894 -0.00031 0.00000 -0.00190 -0.00190 2.07704 R19 2.94601 -0.00676 0.00000 -0.02094 -0.02035 2.92566 R20 2.08022 -0.00093 0.00000 -0.00319 -0.00319 2.07703 R21 2.07372 0.00056 0.00000 0.00196 0.00196 2.07568 R22 2.68217 0.00008 0.00000 0.00518 0.00507 2.68723 R23 2.69336 -0.00198 0.00000 -0.01400 -0.01395 2.67942 R24 2.08736 -0.00010 0.00000 -0.00001 -0.00001 2.08735 R25 2.06842 -0.00090 0.00000 -0.00199 -0.00199 2.06643 A1 2.06536 0.00109 0.00000 0.01069 0.01001 2.07536 A2 2.08588 -0.00043 0.00000 0.00167 0.00173 2.08762 A3 2.09329 -0.00041 0.00000 -0.00397 -0.00381 2.08948 A4 1.68360 -0.00120 0.00000 -0.02160 -0.02063 1.66297 A5 2.06362 0.00040 0.00000 0.01081 0.01029 2.07391 A6 2.14347 -0.00143 0.00000 -0.01679 -0.01734 2.12613 A7 1.78854 -0.00068 0.00000 -0.01475 -0.01454 1.77400 A8 1.57192 0.00206 0.00000 0.03652 0.03510 1.60701 A9 2.01448 0.00094 0.00000 0.00552 0.00673 2.02121 A10 1.71175 -0.00130 0.00000 -0.00166 -0.00119 1.71055 A11 2.08711 0.00029 0.00000 -0.00230 -0.00228 2.08483 A12 2.05189 -0.00103 0.00000 0.00690 0.00589 2.05777 A13 1.69511 0.00016 0.00000 0.01194 0.01195 1.70706 A14 1.70425 0.00121 0.00000 0.00202 0.00164 1.70589 A15 2.05370 0.00072 0.00000 -0.01016 -0.00927 2.04442 A16 2.05795 -0.00071 0.00000 0.00140 0.00057 2.05852 A17 2.09303 0.00032 0.00000 -0.00123 -0.00084 2.09219 A18 2.11037 0.00042 0.00000 -0.00295 -0.00256 2.10781 A19 1.54363 -0.00054 0.00000 -0.02472 -0.02380 1.51984 A20 1.86916 -0.00054 0.00000 -0.01826 -0.01903 1.85013 A21 1.85022 0.00011 0.00000 -0.02043 -0.02030 1.82992 A22 2.20823 0.00018 0.00000 0.02070 0.01913 2.22735 A23 2.03083 -0.00053 0.00000 0.00727 0.00622 2.03705 A24 1.88406 0.00089 0.00000 0.00984 0.01017 1.89423 A25 1.84738 -0.00007 0.00000 0.02907 0.02863 1.87601 A26 1.57207 -0.00008 0.00000 0.01872 0.01925 1.59132 A27 1.70199 0.00153 0.00000 0.03475 0.03528 1.73727 A28 2.23318 -0.00033 0.00000 -0.01671 -0.01844 2.21474 A29 1.91605 -0.00002 0.00000 -0.01172 -0.01238 1.90367 A30 2.03981 -0.00021 0.00000 -0.00891 -0.01037 2.02944 A31 1.95987 0.00014 0.00000 -0.01304 -0.01191 1.94796 A32 1.85972 0.00050 0.00000 0.00487 0.00541 1.86513 A33 1.94296 0.00091 0.00000 0.01916 0.01661 1.95957 A34 1.84499 0.00076 0.00000 0.00757 0.00716 1.85215 A35 1.94286 -0.00047 0.00000 -0.00168 -0.00091 1.94195 A36 1.90830 -0.00189 0.00000 -0.01780 -0.01707 1.89123 A37 1.92984 0.00173 0.00000 0.02800 0.02508 1.95491 A38 1.90608 0.00072 0.00000 0.00973 0.01043 1.91651 A39 1.93207 -0.00041 0.00000 -0.02275 -0.02143 1.91065 A40 1.94670 -0.00198 0.00000 -0.01417 -0.01367 1.93303 A41 1.92428 -0.00099 0.00000 -0.01398 -0.01290 1.91138 A42 1.82236 0.00085 0.00000 0.01153 0.01104 1.83340 A43 1.85427 -0.00170 0.00000 -0.00660 -0.00691 1.84736 A44 1.84338 -0.00224 0.00000 0.00214 0.00229 1.84567 A45 1.86528 0.00294 0.00000 0.00642 0.00632 1.87160 A46 1.91402 0.00022 0.00000 0.00555 0.00553 1.91955 A47 1.92235 -0.00170 0.00000 -0.01525 -0.01522 1.90713 A48 1.91562 -0.00056 0.00000 0.00094 0.00090 1.91652 A49 1.91126 -0.00073 0.00000 0.00652 0.00659 1.91785 A50 1.93406 -0.00007 0.00000 -0.00379 -0.00380 1.93026 D1 -1.09744 -0.00148 0.00000 -0.02413 -0.02386 -1.12130 D2 -2.98092 -0.00007 0.00000 0.00298 0.00273 -2.97818 D3 0.54781 -0.00002 0.00000 0.00286 0.00200 0.54981 D4 1.74903 -0.00062 0.00000 0.00642 0.00686 1.75590 D5 -0.13445 0.00079 0.00000 0.03353 0.03346 -0.10099 D6 -2.88891 0.00084 0.00000 0.03341 0.03273 -2.85618 D7 -0.13145 0.00064 0.00000 0.05452 0.05432 -0.07713 D8 2.78929 0.00085 0.00000 0.04031 0.04032 2.82961 D9 -2.97663 -0.00023 0.00000 0.02284 0.02259 -2.95404 D10 -0.05589 -0.00002 0.00000 0.00862 0.00859 -0.04730 D11 -2.87149 0.00028 0.00000 -0.02841 -0.02845 -2.89993 D12 1.17913 0.00039 0.00000 -0.03762 -0.03695 1.14218 D13 -0.82915 -0.00042 0.00000 -0.03079 -0.03082 -0.85996 D14 -0.76234 0.00013 0.00000 -0.02790 -0.02763 -0.78997 D15 -2.99491 0.00025 0.00000 -0.03711 -0.03613 -3.03104 D16 1.28000 -0.00057 0.00000 -0.03027 -0.02999 1.25001 D17 1.26394 0.00154 0.00000 -0.01481 -0.01384 1.25011 D18 -0.96862 0.00165 0.00000 -0.02402 -0.02234 -0.99097 D19 -2.97690 0.00083 0.00000 -0.01719 -0.01621 -2.99310 D20 -0.20459 -0.00087 0.00000 -0.09537 -0.09534 -0.29992 D21 -2.35297 -0.00001 0.00000 -0.10263 -0.10231 -2.45528 D22 1.93318 -0.00123 0.00000 -0.10949 -0.10952 1.82366 D23 1.50128 -0.00109 0.00000 -0.09887 -0.09916 1.40212 D24 -0.64711 -0.00023 0.00000 -0.10613 -0.10613 -0.75324 D25 -2.64414 -0.00144 0.00000 -0.11299 -0.11334 -2.75748 D26 -2.96904 -0.00073 0.00000 -0.09675 -0.09698 -3.06602 D27 1.16576 0.00013 0.00000 -0.10402 -0.10395 1.06181 D28 -0.83127 -0.00108 0.00000 -0.11087 -0.11117 -0.94243 D29 1.20437 0.00071 0.00000 -0.01265 -0.01264 1.19172 D30 -1.71407 0.00051 0.00000 0.00148 0.00125 -1.71281 D31 3.00165 0.00019 0.00000 -0.00018 0.00012 3.00177 D32 0.08322 -0.00001 0.00000 0.01395 0.01402 0.09724 D33 -0.59406 0.00033 0.00000 -0.01589 -0.01544 -0.60949 D34 2.77070 0.00013 0.00000 -0.00176 -0.00154 2.76915 D35 -0.82473 -0.00057 0.00000 -0.03319 -0.03383 -0.85856 D36 -3.08958 -0.00017 0.00000 -0.02922 -0.02913 -3.11872 D37 1.14921 -0.00005 0.00000 -0.02540 -0.02508 1.12412 D38 -2.94265 -0.00061 0.00000 -0.03332 -0.03411 -2.97676 D39 1.07568 -0.00021 0.00000 -0.02935 -0.02941 1.04627 D40 -0.96872 -0.00009 0.00000 -0.02552 -0.02536 -0.99408 D41 1.25887 -0.00166 0.00000 -0.02595 -0.02761 1.23126 D42 -1.00598 -0.00126 0.00000 -0.02197 -0.02292 -1.02890 D43 -3.05038 -0.00114 0.00000 -0.01815 -0.01886 -3.06924 D44 3.08043 -0.00088 0.00000 -0.08092 -0.08100 2.99944 D45 -1.19061 0.00040 0.00000 -0.07575 -0.07547 -1.26608 D46 0.88869 -0.00107 0.00000 -0.08361 -0.08349 0.80520 D47 1.27759 0.00021 0.00000 -0.08195 -0.08210 1.19549 D48 -2.99345 0.00149 0.00000 -0.07678 -0.07658 -3.07003 D49 -0.91416 0.00002 0.00000 -0.08464 -0.08459 -0.99875 D50 -0.50647 -0.00085 0.00000 -0.09435 -0.09447 -0.60094 D51 1.50568 0.00044 0.00000 -0.08919 -0.08894 1.41673 D52 -2.69822 -0.00103 0.00000 -0.09704 -0.09696 -2.79517 D53 -0.20654 0.00052 0.00000 0.04137 0.04168 -0.16486 D54 1.58923 0.00020 0.00000 0.08399 0.08328 1.67251 D55 -2.02651 -0.00117 0.00000 -0.00628 -0.00625 -2.03275 D56 -1.97093 0.00159 0.00000 0.07955 0.08053 -1.89040 D57 -0.17517 0.00127 0.00000 0.12216 0.12213 -0.05304 D58 2.49228 -0.00010 0.00000 0.03190 0.03260 2.52489 D59 1.77898 0.00081 0.00000 0.01356 0.01383 1.79281 D60 -2.70845 0.00049 0.00000 0.05617 0.05543 -2.65302 D61 -0.04099 -0.00088 0.00000 -0.03409 -0.03410 -0.07509 D62 2.22894 0.00034 0.00000 -0.00340 -0.00395 2.22499 D63 -2.37259 -0.00041 0.00000 -0.04061 -0.04033 -2.41291 D64 0.23086 0.00049 0.00000 0.02295 0.02305 0.25391 D65 -2.08227 0.00005 0.00000 -0.01474 -0.01461 -2.09688 D66 -0.16438 0.00063 0.00000 0.02891 0.02863 -0.13575 D67 2.56176 -0.00062 0.00000 -0.05244 -0.05263 2.50913 D68 -0.46044 0.00102 0.00000 0.12342 0.12419 -0.33624 D69 1.66419 0.00179 0.00000 0.14560 0.14560 1.80979 D70 -2.60275 0.00104 0.00000 0.14274 0.14334 -2.45940 D71 -2.66161 0.00050 0.00000 0.12721 0.12785 -2.53375 D72 -0.53698 0.00127 0.00000 0.14939 0.14926 -0.38772 D73 1.47927 0.00053 0.00000 0.14653 0.14700 1.62627 D74 1.58963 0.00100 0.00000 0.12980 0.12998 1.71961 D75 -2.56893 0.00177 0.00000 0.15198 0.15138 -2.41754 D76 -0.55268 0.00103 0.00000 0.14912 0.14913 -0.40355 D77 -0.33095 -0.00083 0.00000 -0.00635 -0.00632 -0.33727 D78 1.74450 0.00031 0.00000 0.00149 0.00151 1.74601 D79 -2.40574 -0.00074 0.00000 -0.00956 -0.00950 -2.41524 D80 0.30418 0.00013 0.00000 -0.01312 -0.01315 0.29103 D81 -1.77024 -0.00152 0.00000 -0.02396 -0.02396 -1.79419 D82 2.38616 -0.00061 0.00000 -0.02406 -0.02407 2.36209 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.307829 0.001800 NO RMS Displacement 0.053091 0.001200 NO Predicted change in Energy=-2.827219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842556 -0.717385 1.520728 2 6 0 1.183433 -1.370041 0.347052 3 6 0 1.032252 1.358436 0.336003 4 6 0 0.716192 0.688470 1.507828 5 1 0 0.440483 -1.287003 2.354837 6 1 0 0.179683 1.191233 2.308454 7 6 0 -0.742288 -0.776393 -0.793975 8 1 0 -0.473395 -1.525739 -1.525856 9 6 0 -0.692706 0.601860 -0.936415 10 1 0 -0.331508 1.153407 -1.793679 11 1 0 0.820501 2.422648 0.254355 12 1 0 1.130627 -2.457450 0.316495 13 6 0 2.165977 0.811546 -0.510751 14 1 0 2.234895 1.328112 -1.475768 15 1 0 3.099968 1.036521 0.023208 16 6 0 2.069891 -0.721986 -0.700344 17 1 0 1.699423 -0.967710 -1.705544 18 1 0 3.075390 -1.161418 -0.651723 19 8 0 -1.780829 -1.093558 0.071609 20 8 0 -1.761076 1.171347 -0.240115 21 6 0 -2.569267 0.084868 0.180356 22 1 0 -3.458172 0.005698 -0.470545 23 1 0 -2.867294 0.224736 1.223128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385522 0.000000 3 C 2.397621 2.732685 0.000000 4 C 1.411581 2.408979 1.386334 0.000000 5 H 1.087137 2.142445 3.379975 2.167010 0.000000 6 H 2.168579 3.378570 2.155318 1.087022 2.492353 7 C 2.805897 2.315764 2.997221 3.093748 3.402159 8 H 3.415676 2.505416 3.748595 3.939680 3.993989 9 C 3.183549 3.009249 2.273089 2.822555 3.960335 10 H 3.982911 3.639446 2.537208 3.494823 4.874603 11 H 3.385852 3.811142 1.088142 2.142300 4.279947 12 H 2.135648 1.089119 3.817204 3.389372 2.449711 13 C 2.866353 2.541759 1.517042 2.488310 3.948776 14 H 3.886084 3.421736 2.174807 3.408437 4.973156 15 H 3.227175 3.093464 2.115874 2.829775 4.231799 16 C 2.537623 1.517505 2.545362 2.949222 3.508325 17 H 3.347494 2.154360 3.166068 3.746389 4.263047 18 H 3.146785 2.149552 3.391118 3.694801 3.999738 19 O 3.020530 2.989843 3.741070 3.387249 3.191359 20 O 3.666984 3.933644 2.858250 3.070070 4.198109 21 C 3.752432 4.028314 3.823237 3.594546 3.958408 22 H 4.794192 4.909748 4.758606 4.669631 4.985315 23 H 3.839159 4.440632 4.156769 3.624565 3.808872 6 7 8 9 10 6 H 0.000000 7 C 3.787696 0.000000 8 H 4.744511 1.081422 0.000000 9 C 3.411392 1.386480 2.218607 0.000000 10 H 4.134035 2.211849 2.696236 1.081467 0.000000 11 H 2.479185 3.711491 4.520297 2.650094 2.670681 12 H 4.264397 2.750801 2.614427 3.775407 4.430459 13 C 3.469502 3.325623 3.668737 2.897797 2.828463 14 H 4.308477 3.709097 3.934693 3.064178 2.591912 15 H 3.711382 4.326358 4.661942 3.936265 3.884555 16 C 4.035612 2.814263 2.792095 3.072497 3.237159 17 H 4.804459 2.613333 2.250516 2.962665 2.937955 18 H 4.762639 3.839680 3.672971 4.169981 4.274275 19 O 3.750647 1.388668 2.109043 2.252680 3.260167 20 O 3.203458 2.266799 3.253541 1.396626 2.111291 21 C 3.648228 2.242531 3.146092 2.244090 3.169567 22 H 4.728881 2.844697 3.516800 2.867098 3.583846 23 H 3.375813 3.096226 4.043740 3.087828 4.048922 11 12 13 14 15 11 H 0.000000 12 H 4.890338 0.000000 13 C 2.234132 3.527410 0.000000 14 H 2.488342 4.331524 1.096745 0.000000 15 H 2.677825 4.021462 1.099120 1.755080 0.000000 16 C 3.515843 2.219913 1.548192 2.198047 2.162622 17 H 4.013506 2.575170 2.193389 2.368613 2.994504 18 H 4.330246 2.529673 2.177037 2.753769 2.299364 19 O 4.377673 3.224398 4.421068 4.938107 5.325576 20 O 2.911150 4.673321 3.952777 4.185594 4.870037 21 C 4.118400 4.491228 4.840272 5.231479 5.750701 22 H 4.967310 5.267220 5.681731 5.930453 6.656996 23 H 4.401042 4.898926 5.355792 5.876548 6.140604 16 17 18 19 20 16 C 0.000000 17 H 1.099115 0.000000 18 H 1.098404 1.743946 0.000000 19 O 3.944873 3.909765 4.910262 0.000000 20 O 4.298003 4.324129 5.385407 2.286341 0.000000 21 C 4.790452 4.783958 5.840183 1.422023 1.417887 22 H 5.580485 5.391988 6.639459 2.077445 2.071707 23 H 5.382548 5.554633 6.383728 2.060170 2.064187 21 22 23 21 C 0.000000 22 H 1.104577 0.000000 23 H 1.093507 1.807109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874085 0.839290 1.389827 2 6 0 -1.197505 1.374860 0.153609 3 6 0 -1.001487 -1.339813 0.397927 4 6 0 -0.724467 -0.559218 1.509616 5 1 0 -0.501391 1.490519 2.176507 6 1 0 -0.199051 -0.976237 2.364981 7 6 0 0.764335 0.714524 -0.884612 8 1 0 0.500750 1.388308 -1.688362 9 6 0 0.740718 -0.671667 -0.900240 10 1 0 0.409139 -1.306278 -1.710730 11 1 0 -0.770467 -2.402927 0.419629 12 1 0 -1.161782 2.455644 0.023950 13 6 0 -2.123491 -0.894144 -0.520715 14 1 0 -2.160913 -1.498432 -1.435201 15 1 0 -3.066145 -1.086303 0.010833 16 6 0 -2.048010 0.616975 -0.848924 17 1 0 -1.657744 0.776046 -1.864031 18 1 0 -3.061437 1.040351 -0.863463 19 8 0 1.776609 1.129075 -0.029132 20 8 0 1.801352 -1.154874 -0.130739 21 6 0 2.581403 -0.019584 0.205477 22 1 0 3.484164 0.015827 -0.430022 23 1 0 2.856724 -0.057453 1.263078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694284 1.0037748 0.9317220 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 650.3747564504 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003314 -0.002807 -0.002185 Ang= 0.56 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) = -500.489351919 A.U. after 12 cycles NFock= 12 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 0.000195623 0.000310747 0.000135492 2 6 0.000425926 0.001347574 0.000674989 3 6 -0.000638816 -0.001326240 0.000542362 4 6 0.000033405 -0.000417840 -0.001082314 5 1 0.000058848 0.000035850 0.000026758 6 1 0.000158771 -0.000008219 0.000078103 7 6 0.000406058 0.001052973 -0.000990921 8 1 0.000737861 0.000138113 0.000178356 9 6 0.000910790 -0.000471553 0.000814886 10 1 -0.000921836 0.000080099 -0.000258026 11 1 0.000566003 0.000153397 0.000418421 12 1 -0.000711603 0.000066974 -0.000250684 13 6 0.000556339 0.000525795 0.001582555 14 1 -0.000857208 -0.000485335 -0.000164315 15 1 0.000490771 0.000950164 -0.000892704 16 6 -0.001370683 -0.000963969 -0.000937465 17 1 0.000506587 -0.001041660 -0.000614748 18 1 0.000086533 0.000413493 0.000880189 19 8 -0.001076094 -0.000186667 -0.000246234 20 8 0.000518653 0.000668805 -0.000222655 21 6 -0.000153064 -0.000734844 0.000285803 22 1 0.000008465 -0.000204746 0.000040374 23 1 0.000068671 0.000097090 0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582555 RMS 0.000638656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824792 RMS 0.000277477 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00106 0.00274 0.00441 0.00513 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03220 0.03509 Eigenvalues --- 0.03597 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05184 0.05468 0.07193 0.07198 0.07504 Eigenvalues --- 0.07547 0.07945 0.08533 0.09166 0.09442 Eigenvalues --- 0.09620 0.10144 0.10668 0.10961 0.11797 Eigenvalues --- 0.11858 0.12603 0.14484 0.18309 0.18959 Eigenvalues --- 0.23068 0.25468 0.25619 0.25758 0.28547 Eigenvalues --- 0.29129 0.29878 0.30400 0.31494 0.31894 Eigenvalues --- 0.31936 0.32751 0.33964 0.35269 0.35269 Eigenvalues --- 0.35970 0.36064 0.37311 0.38792 0.39092 Eigenvalues --- 0.41413 0.41515 0.43824 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56262 -0.56035 0.17485 -0.17405 -0.15840 D63 R13 D3 D56 D33 1 0.15420 0.12332 0.12041 -0.11509 -0.11441 RFO step: Lambda0=2.020793440D-07 Lambda=-1.38073719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06310183 RMS(Int)= 0.00218887 Iteration 2 RMS(Cart)= 0.00279709 RMS(Int)= 0.00050302 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00050301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61826 -0.00030 0.00000 -0.00527 -0.00517 2.61308 R2 2.66750 -0.00071 0.00000 -0.00405 -0.00393 2.66357 R3 2.05439 -0.00002 0.00000 -0.00010 -0.00010 2.05429 R4 4.37616 -0.00023 0.00000 -0.01368 -0.01369 4.36247 R5 2.05814 -0.00002 0.00000 0.00014 0.00014 2.05828 R6 2.86767 -0.00061 0.00000 -0.00479 -0.00471 2.86295 R7 2.61979 -0.00082 0.00000 -0.00800 -0.00798 2.61181 R8 4.29552 -0.00009 0.00000 0.02646 0.02638 4.32190 R9 2.05629 0.00001 0.00000 0.00097 0.00097 2.05726 R10 2.86679 -0.00030 0.00000 -0.00208 -0.00214 2.86465 R11 2.05417 -0.00003 0.00000 -0.00005 -0.00005 2.05413 R12 2.04359 -0.00003 0.00000 -0.00077 -0.00077 2.04283 R13 2.62007 -0.00060 0.00000 -0.00515 -0.00588 2.61419 R14 2.62420 0.00065 0.00000 0.00899 0.00871 2.63291 R15 2.04368 -0.00006 0.00000 -0.00012 -0.00012 2.04356 R16 2.63924 -0.00001 0.00000 -0.00597 -0.00607 2.63317 R17 2.07255 -0.00014 0.00000 0.00095 0.00095 2.07349 R18 2.07704 0.00018 0.00000 0.00033 0.00033 2.07736 R19 2.92566 0.00058 0.00000 0.01341 0.01342 2.93908 R20 2.07703 0.00063 0.00000 0.00238 0.00238 2.07941 R21 2.07568 -0.00005 0.00000 0.00048 0.00048 2.07616 R22 2.68723 -0.00053 0.00000 -0.00728 -0.00688 2.68035 R23 2.67942 0.00059 0.00000 0.01103 0.01158 2.69100 R24 2.08735 -0.00002 0.00000 -0.00045 -0.00045 2.08690 R25 2.06643 0.00000 0.00000 0.00028 0.00028 2.06670 A1 2.07536 -0.00019 0.00000 -0.00378 -0.00433 2.07103 A2 2.08762 0.00015 0.00000 0.00327 0.00356 2.09117 A3 2.08948 0.00004 0.00000 0.00234 0.00253 2.09202 A4 1.66297 0.00035 0.00000 0.02770 0.02759 1.69055 A5 2.07391 -0.00008 0.00000 -0.00218 -0.00192 2.07199 A6 2.12613 0.00042 0.00000 0.00443 0.00392 2.13005 A7 1.77400 -0.00012 0.00000 -0.02435 -0.02379 1.75020 A8 1.60701 -0.00040 0.00000 -0.00512 -0.00579 1.60122 A9 2.02121 -0.00028 0.00000 -0.00200 -0.00173 2.01948 A10 1.71055 0.00033 0.00000 -0.00245 -0.00236 1.70820 A11 2.08483 -0.00007 0.00000 -0.00732 -0.00734 2.07750 A12 2.05777 0.00019 0.00000 0.02318 0.02281 2.08059 A13 1.70706 0.00003 0.00000 0.01899 0.01944 1.72651 A14 1.70589 -0.00026 0.00000 -0.02484 -0.02548 1.68041 A15 2.04442 -0.00017 0.00000 -0.01222 -0.01170 2.03273 A16 2.05852 0.00020 0.00000 0.00575 0.00515 2.06367 A17 2.09219 -0.00013 0.00000 -0.00098 -0.00070 2.09149 A18 2.10781 -0.00006 0.00000 -0.00433 -0.00406 2.10375 A19 1.51984 -0.00013 0.00000 0.00510 0.00577 1.52560 A20 1.85013 0.00006 0.00000 0.01245 0.01078 1.86091 A21 1.82992 -0.00004 0.00000 -0.01502 -0.01400 1.81592 A22 2.22735 0.00017 0.00000 -0.00270 -0.00262 2.22474 A23 2.03705 -0.00007 0.00000 -0.00483 -0.00469 2.03236 A24 1.89423 -0.00004 0.00000 0.00466 0.00449 1.89872 A25 1.87601 -0.00017 0.00000 -0.00223 -0.00408 1.87192 A26 1.59132 0.00021 0.00000 -0.01754 -0.01678 1.57454 A27 1.73727 0.00008 0.00000 0.02046 0.02153 1.75879 A28 2.21474 0.00005 0.00000 0.00213 0.00220 2.21694 A29 1.90367 0.00013 0.00000 0.00177 0.00157 1.90524 A30 2.02944 -0.00027 0.00000 -0.00266 -0.00246 2.02698 A31 1.94796 0.00001 0.00000 -0.01276 -0.01207 1.93589 A32 1.86513 0.00014 0.00000 0.01099 0.01147 1.87660 A33 1.95957 -0.00021 0.00000 0.00774 0.00537 1.96494 A34 1.85215 -0.00016 0.00000 -0.00859 -0.00883 1.84332 A35 1.94195 -0.00008 0.00000 -0.01118 -0.01061 1.93134 A36 1.89123 0.00033 0.00000 0.01486 0.01545 1.90668 A37 1.95491 -0.00035 0.00000 0.00489 0.00306 1.95798 A38 1.91651 -0.00013 0.00000 -0.00210 -0.00155 1.91496 A39 1.91065 0.00011 0.00000 -0.00737 -0.00691 1.90373 A40 1.93303 0.00068 0.00000 0.01214 0.01239 1.94542 A41 1.91138 -0.00022 0.00000 -0.00911 -0.00829 1.90309 A42 1.83340 -0.00007 0.00000 0.00100 0.00074 1.83414 A43 1.84736 0.00009 0.00000 0.00523 0.00414 1.85149 A44 1.84567 -0.00003 0.00000 0.00155 0.00090 1.84657 A45 1.87160 -0.00013 0.00000 0.00165 0.00152 1.87312 A46 1.91955 -0.00014 0.00000 -0.00380 -0.00365 1.91591 A47 1.90713 0.00010 0.00000 0.00809 0.00801 1.91515 A48 1.91652 0.00018 0.00000 0.00208 0.00229 1.91881 A49 1.91785 -0.00004 0.00000 -0.00808 -0.00822 1.90962 A50 1.93026 0.00003 0.00000 0.00009 0.00009 1.93035 D1 -1.12130 0.00014 0.00000 -0.00645 -0.00577 -1.12707 D2 -2.97818 0.00009 0.00000 0.00596 0.00603 -2.97216 D3 0.54981 -0.00004 0.00000 0.00569 0.00562 0.55543 D4 1.75590 0.00015 0.00000 0.00156 0.00212 1.75801 D5 -0.10099 0.00009 0.00000 0.01398 0.01391 -0.08707 D6 -2.85618 -0.00003 0.00000 0.01370 0.01350 -2.84268 D7 -0.07713 0.00006 0.00000 0.02840 0.02859 -0.04854 D8 2.82961 0.00010 0.00000 0.02992 0.02985 2.85946 D9 -2.95404 0.00004 0.00000 0.02024 0.02054 -2.93350 D10 -0.04730 0.00008 0.00000 0.02175 0.02180 -0.02550 D11 -2.89993 -0.00011 0.00000 -0.07994 -0.08003 -2.97996 D12 1.14218 -0.00026 0.00000 -0.08079 -0.08104 1.06114 D13 -0.85996 -0.00022 0.00000 -0.08472 -0.08442 -0.94438 D14 -0.78997 -0.00012 0.00000 -0.07967 -0.07976 -0.86973 D15 -3.03104 -0.00027 0.00000 -0.08051 -0.08077 -3.11181 D16 1.25001 -0.00023 0.00000 -0.08445 -0.08415 1.16586 D17 1.25011 -0.00052 0.00000 -0.08654 -0.08609 1.16401 D18 -0.99097 -0.00067 0.00000 -0.08738 -0.08711 -1.07807 D19 -2.99310 -0.00064 0.00000 -0.09132 -0.09049 -3.08359 D20 -0.29992 0.00009 0.00000 -0.07966 -0.07988 -0.37980 D21 -2.45528 -0.00044 0.00000 -0.09716 -0.09690 -2.55218 D22 1.82366 -0.00034 0.00000 -0.09306 -0.09309 1.73057 D23 1.40212 0.00031 0.00000 -0.04959 -0.05037 1.35174 D24 -0.75324 -0.00022 0.00000 -0.06710 -0.06740 -0.82064 D25 -2.75748 -0.00013 0.00000 -0.06300 -0.06359 -2.82107 D26 -3.06602 -0.00006 0.00000 -0.07983 -0.08019 3.13698 D27 1.06181 -0.00060 0.00000 -0.09733 -0.09722 0.96459 D28 -0.94243 -0.00050 0.00000 -0.09323 -0.09340 -1.03584 D29 1.19172 -0.00011 0.00000 -0.01318 -0.01396 1.17776 D30 -1.71281 -0.00014 0.00000 -0.01519 -0.01572 -1.72853 D31 3.00177 0.00011 0.00000 0.00570 0.00546 3.00724 D32 0.09724 0.00008 0.00000 0.00368 0.00370 0.10094 D33 -0.60949 -0.00005 0.00000 0.01090 0.01119 -0.59831 D34 2.76915 -0.00008 0.00000 0.00888 0.00943 2.77859 D35 -0.85856 -0.00002 0.00000 -0.07482 -0.07471 -0.93327 D36 -3.11872 -0.00012 0.00000 -0.06904 -0.06903 3.09544 D37 1.12412 0.00010 0.00000 -0.06506 -0.06528 1.05884 D38 -2.97676 -0.00004 0.00000 -0.07133 -0.07137 -3.04813 D39 1.04627 -0.00014 0.00000 -0.06555 -0.06569 0.98058 D40 -0.99408 0.00008 0.00000 -0.06156 -0.06194 -1.05602 D41 1.23126 0.00019 0.00000 -0.05731 -0.05758 1.17368 D42 -1.02890 0.00009 0.00000 -0.05153 -0.05190 -1.08080 D43 -3.06924 0.00031 0.00000 -0.04755 -0.04815 -3.11739 D44 2.99944 -0.00029 0.00000 -0.10806 -0.10860 2.89084 D45 -1.26608 -0.00039 0.00000 -0.11864 -0.11889 -1.38497 D46 0.80520 -0.00002 0.00000 -0.08912 -0.08925 0.71595 D47 1.19549 -0.00057 0.00000 -0.09705 -0.09664 1.09884 D48 -3.07003 -0.00067 0.00000 -0.10762 -0.10694 3.10622 D49 -0.99875 -0.00030 0.00000 -0.07811 -0.07729 -1.07604 D50 -0.60094 -0.00042 0.00000 -0.10195 -0.10215 -0.70308 D51 1.41673 -0.00052 0.00000 -0.11253 -0.11244 1.30429 D52 -2.79517 -0.00015 0.00000 -0.08301 -0.08279 -2.87797 D53 -0.16486 0.00020 0.00000 0.08896 0.08893 -0.07592 D54 1.67251 0.00037 0.00000 0.06433 0.06383 1.73634 D55 -2.03275 0.00012 0.00000 0.06580 0.06547 -1.96728 D56 -1.89040 0.00024 0.00000 0.07302 0.07345 -1.81695 D57 -0.05304 0.00042 0.00000 0.04840 0.04835 -0.00469 D58 2.52489 0.00017 0.00000 0.04987 0.04999 2.57488 D59 1.79281 0.00016 0.00000 0.07980 0.08009 1.87289 D60 -2.65302 0.00034 0.00000 0.05517 0.05498 -2.59803 D61 -0.07509 0.00008 0.00000 0.05664 0.05662 -0.01847 D62 2.22499 0.00000 0.00000 -0.05170 -0.05313 2.17187 D63 -2.41291 -0.00019 0.00000 -0.05512 -0.05513 -2.46804 D64 0.25391 -0.00003 0.00000 -0.06073 -0.06062 0.19329 D65 -2.09688 0.00011 0.00000 -0.03432 -0.03308 -2.12995 D66 -0.13575 0.00000 0.00000 -0.02714 -0.02741 -0.16315 D67 2.50913 -0.00012 0.00000 -0.02431 -0.02445 2.48468 D68 -0.33624 0.00000 0.00000 0.11351 0.11340 -0.22284 D69 1.80979 0.00008 0.00000 0.12311 0.12277 1.93256 D70 -2.45940 0.00025 0.00000 0.12591 0.12582 -2.33358 D71 -2.53375 0.00022 0.00000 0.13328 0.13353 -2.40022 D72 -0.38772 0.00029 0.00000 0.14289 0.14290 -0.24482 D73 1.62627 0.00046 0.00000 0.14569 0.14595 1.77222 D74 1.71961 0.00026 0.00000 0.14110 0.14107 1.86068 D75 -2.41754 0.00033 0.00000 0.15070 0.15044 -2.26711 D76 -0.40355 0.00050 0.00000 0.15351 0.15349 -0.25006 D77 -0.33727 0.00010 0.00000 0.04492 0.04452 -0.29274 D78 1.74601 0.00015 0.00000 0.04627 0.04612 1.79213 D79 -2.41524 0.00016 0.00000 0.04917 0.04906 -2.36618 D80 0.29103 -0.00003 0.00000 -0.01035 -0.01007 0.28096 D81 -1.79419 0.00013 0.00000 -0.00792 -0.00787 -1.80206 D82 2.36209 0.00000 0.00000 -0.00415 -0.00414 2.35795 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.259783 0.001800 NO RMS Displacement 0.063218 0.001200 NO Predicted change in Energy=-1.027887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818506 -0.700921 1.536172 2 6 0 1.147811 -1.360958 0.366555 3 6 0 1.067080 1.365117 0.348676 4 6 0 0.746840 0.706675 1.520908 5 1 0 0.392128 -1.255640 2.368180 6 1 0 0.244455 1.231355 2.329537 7 6 0 -0.720341 -0.737017 -0.837592 8 1 0 -0.404971 -1.438859 -1.596906 9 6 0 -0.702078 0.644396 -0.908799 10 1 0 -0.363643 1.249178 -1.738943 11 1 0 0.895821 2.438129 0.281691 12 1 0 1.048423 -2.445048 0.331638 13 6 0 2.149793 0.796544 -0.547109 14 1 0 2.121980 1.263114 -1.539827 15 1 0 3.119859 1.079495 -0.114264 16 6 0 2.073903 -0.752307 -0.666474 17 1 0 1.761401 -1.063635 -1.674561 18 1 0 3.081157 -1.171522 -0.537079 19 8 0 -1.787917 -1.130831 -0.033599 20 8 0 -1.769658 1.154480 -0.172802 21 6 0 -2.574311 0.031466 0.172437 22 1 0 -3.469192 -0.003541 -0.473729 23 1 0 -2.862313 0.100531 1.225224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382784 0.000000 3 C 2.395923 2.727329 0.000000 4 C 1.409502 2.401753 1.382110 0.000000 5 H 1.087082 2.142113 3.376732 2.166649 0.000000 6 H 2.166254 3.374824 2.149049 1.086996 2.491675 7 C 2.829153 2.308520 3.003510 3.130398 3.432714 8 H 3.443490 2.504472 3.716787 3.956103 4.048560 9 C 3.178040 3.011655 2.287051 2.829615 3.942843 10 H 3.990831 3.678373 2.533488 3.486275 4.869677 11 H 3.381321 3.808381 1.088656 2.134429 4.272127 12 H 2.132075 1.089196 3.810249 3.382111 2.448043 13 C 2.890465 2.548248 1.515907 2.500610 3.974890 14 H 3.875338 3.386599 2.165563 3.401284 4.960748 15 H 3.345153 3.174268 2.123629 2.905857 4.365306 16 C 2.535806 1.515010 2.554938 2.945228 3.505829 17 H 3.365920 2.151988 3.236419 3.791353 4.272649 18 H 3.104742 2.142491 3.357917 3.634828 3.959606 19 O 3.072856 2.971797 3.811417 3.495414 3.246031 20 O 3.614097 3.889725 2.891953 3.066260 4.115652 21 C 3.729259 3.978784 3.881934 3.647509 3.908668 22 H 4.786480 4.885220 4.809089 4.717829 4.955198 23 H 3.779873 4.353660 4.219910 3.671624 3.706337 6 7 8 9 10 6 H 0.000000 7 C 3.851757 0.000000 8 H 4.792573 1.081017 0.000000 9 C 3.424510 1.383367 2.213982 0.000000 10 H 4.113713 2.210122 2.692105 1.081406 0.000000 11 H 2.464601 3.734478 4.500247 2.681050 2.661355 12 H 4.260740 2.722681 2.616114 3.761330 4.464139 13 C 3.477710 3.267087 3.553297 2.878739 2.818280 14 H 4.300940 3.545764 3.699918 2.959106 2.493624 15 H 3.776662 4.309299 4.578730 3.927824 3.847488 16 C 4.032106 2.799520 2.735301 3.116981 3.331330 17 H 4.858077 2.639364 2.199998 3.093944 3.141506 18 H 4.694485 3.838032 3.653463 4.212909 4.378460 19 O 3.910867 1.393274 2.109822 2.257533 3.255948 20 O 3.213140 2.262913 3.258198 1.393415 2.106809 21 C 3.746766 2.246760 3.162036 2.247223 3.165952 22 H 4.813984 2.868199 3.565265 2.875070 3.579736 23 H 3.485725 3.089457 4.046316 3.084876 4.043394 11 12 13 14 15 11 H 0.000000 12 H 4.885816 0.000000 13 C 2.225793 3.534563 0.000000 14 H 2.490392 4.290148 1.097246 0.000000 15 H 2.636097 4.112430 1.099293 1.749774 0.000000 16 C 3.530690 2.216577 1.555296 2.197038 2.180472 17 H 4.103475 2.538006 2.209585 2.358375 2.978749 18 H 4.298332 2.551185 2.177344 2.802317 2.290710 19 O 4.476532 3.147282 4.414072 4.825659 5.383151 20 O 2.993176 4.599200 3.953520 4.126185 4.890443 21 C 4.224427 4.391203 4.839447 5.148199 5.796908 22 H 5.058236 5.197924 5.676135 5.831139 6.687136 23 H 4.525284 4.751034 5.361605 5.817240 6.207978 16 17 18 19 20 16 C 0.000000 17 H 1.100374 0.000000 18 H 1.098656 1.745641 0.000000 19 O 3.931598 3.910873 4.895205 0.000000 20 O 4.318855 4.432121 5.391975 2.289620 0.000000 21 C 4.787898 4.838290 5.825368 1.418380 1.424014 22 H 5.596758 5.470366 6.653966 2.071517 2.078457 23 H 5.354632 5.580571 6.328402 2.062818 2.063779 21 22 23 21 C 0.000000 22 H 1.104340 0.000000 23 H 1.093653 1.807090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851780 0.736111 1.455268 2 6 0 -1.146831 1.366383 0.260364 3 6 0 -1.058592 -1.359037 0.311578 4 6 0 -0.776066 -0.671194 1.476600 5 1 0 -0.452488 1.312331 2.286102 6 1 0 -0.297317 -1.174365 2.312770 7 6 0 0.758890 0.719503 -0.870581 8 1 0 0.465104 1.401602 -1.656092 9 6 0 0.746362 -0.663287 -0.908535 10 1 0 0.435043 -1.289218 -1.733597 11 1 0 -0.882610 -2.432789 0.276092 12 1 0 -1.049205 2.449624 0.202017 13 6 0 -2.114842 -0.816032 -0.630472 14 1 0 -2.055465 -1.306538 -1.610180 15 1 0 -3.096970 -1.091574 -0.220659 16 6 0 -2.039311 0.729696 -0.785276 17 1 0 -1.696907 1.017424 -1.790659 18 1 0 -3.051126 1.148598 -0.696975 19 8 0 1.800348 1.136310 -0.044233 20 8 0 1.792225 -1.151761 -0.128043 21 6 0 2.583050 -0.018015 0.214057 22 1 0 3.497193 0.004215 -0.405150 23 1 0 2.838876 -0.060473 1.276519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556763 1.0007502 0.9303458 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 649.6070028907 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.029965 0.002270 0.006248 Ang= -3.52 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) = -500.490121788 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000025023 -0.000481064 0.000047740 2 6 -0.000300941 -0.001720899 -0.001245485 3 6 0.000722885 0.001154938 -0.000908936 4 6 -0.000122954 0.000481690 0.001291603 5 1 0.000003582 -0.000024614 0.000000729 6 1 -0.000067636 0.000073389 -0.000021117 7 6 -0.002533014 -0.000711684 0.000650152 8 1 -0.000185593 -0.000045819 -0.000035502 9 6 0.001042310 0.000810084 0.000382310 10 1 0.000364430 -0.000000932 -0.000018222 11 1 0.000061164 -0.000004076 -0.000175669 12 1 -0.000059803 -0.000050952 -0.000089811 13 6 -0.000804938 -0.000298580 -0.001273210 14 1 -0.000469739 0.000257648 0.000000060 15 1 -0.000113522 -0.000345684 -0.000117125 16 6 0.001077516 0.000353691 0.001019466 17 1 0.000945346 0.000669735 0.000435623 18 1 -0.000136703 -0.000156676 0.000461599 19 8 0.002215971 -0.000703015 -0.000174765 20 8 -0.001916794 -0.001633001 0.000216856 21 6 0.000392199 0.002247466 -0.000517365 22 1 -0.000061101 0.000424610 0.000055653 23 1 -0.000027644 -0.000296256 0.000015414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533014 RMS 0.000792878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642795 RMS 0.000361050 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 0.00117 0.00279 0.00449 0.00513 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02307 Eigenvalues --- 0.02382 0.02537 0.02845 0.03221 0.03512 Eigenvalues --- 0.03617 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05187 0.05472 0.07201 0.07223 0.07509 Eigenvalues --- 0.07550 0.07946 0.08543 0.09210 0.09462 Eigenvalues --- 0.09646 0.10156 0.10676 0.10968 0.11808 Eigenvalues --- 0.11869 0.12633 0.14532 0.18475 0.18989 Eigenvalues --- 0.23141 0.25519 0.25768 0.25815 0.28635 Eigenvalues --- 0.29238 0.29885 0.30411 0.31508 0.31906 Eigenvalues --- 0.31978 0.32751 0.33969 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37364 0.38793 0.39102 Eigenvalues --- 0.41491 0.41590 0.43856 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56211 -0.56126 0.17523 -0.17381 -0.15776 D63 R13 D3 D33 D20 1 0.15434 0.12365 0.11983 -0.11530 -0.11480 RFO step: Lambda0=1.807720379D-07 Lambda=-5.98996429D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03601451 RMS(Int)= 0.00094683 Iteration 2 RMS(Cart)= 0.00116097 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 2.61308 0.00056 0.00000 0.00000 -0.00004 2.61304 R2 2.66357 0.00104 0.00000 0.00402 0.00399 2.66756 R3 2.05429 0.00001 0.00000 -0.00001 -0.00001 2.05428 R4 4.36247 0.00053 0.00000 0.01406 0.01405 4.37652 R5 2.05828 0.00006 0.00000 -0.00022 -0.00022 2.05806 R6 2.86295 0.00045 0.00000 -0.00218 -0.00217 2.86078 R7 2.61181 0.00110 0.00000 0.00166 0.00167 2.61348 R8 4.32190 -0.00011 0.00000 0.00274 0.00272 4.32462 R9 2.05726 0.00000 0.00000 0.00029 0.00029 2.05755 R10 2.86465 -0.00005 0.00000 -0.00257 -0.00251 2.86214 R11 2.05413 0.00005 0.00000 0.00020 0.00020 2.05433 R12 2.04283 0.00000 0.00000 0.00025 0.00025 2.04307 R13 2.61419 0.00064 0.00000 -0.00106 -0.00127 2.61292 R14 2.63291 -0.00143 0.00000 -0.00741 -0.00746 2.62544 R15 2.04356 0.00013 0.00000 0.00010 0.00010 2.04366 R16 2.63317 0.00046 0.00000 0.00447 0.00442 2.63760 R17 2.07349 0.00012 0.00000 0.00085 0.00085 2.07435 R18 2.07736 -0.00023 0.00000 -0.00081 -0.00081 2.07656 R19 2.93908 -0.00009 0.00000 0.00445 0.00454 2.94363 R20 2.07941 -0.00086 0.00000 -0.00280 -0.00280 2.07661 R21 2.07616 -0.00001 0.00000 -0.00012 -0.00012 2.07604 R22 2.68035 0.00134 0.00000 0.01127 0.01139 2.69174 R23 2.69100 -0.00164 0.00000 -0.01316 -0.01302 2.67797 R24 2.08690 0.00000 0.00000 0.00012 0.00012 2.08702 R25 2.06670 0.00000 0.00000 0.00015 0.00015 2.06685 A1 2.07103 0.00025 0.00000 0.00137 0.00101 2.07204 A2 2.09117 -0.00013 0.00000 0.00212 0.00229 2.09347 A3 2.09202 -0.00010 0.00000 -0.00293 -0.00273 2.08928 A4 1.69055 -0.00041 0.00000 -0.00223 -0.00188 1.68868 A5 2.07199 0.00019 0.00000 0.00405 0.00402 2.07601 A6 2.13005 -0.00061 0.00000 -0.01202 -0.01251 2.11754 A7 1.75020 0.00004 0.00000 -0.00669 -0.00668 1.74352 A8 1.60122 0.00055 0.00000 0.02242 0.02208 1.62331 A9 2.01948 0.00035 0.00000 0.00273 0.00317 2.02265 A10 1.70820 -0.00032 0.00000 0.00063 0.00097 1.70916 A11 2.07750 0.00011 0.00000 0.00090 0.00090 2.07840 A12 2.08059 -0.00020 0.00000 0.01106 0.01056 2.09115 A13 1.72651 0.00005 0.00000 0.00316 0.00311 1.72962 A14 1.68041 0.00026 0.00000 -0.01667 -0.01694 1.66348 A15 2.03273 0.00010 0.00000 -0.00619 -0.00579 2.02694 A16 2.06367 -0.00025 0.00000 0.00231 0.00199 2.06566 A17 2.09149 0.00018 0.00000 -0.00043 -0.00026 2.09123 A18 2.10375 0.00004 0.00000 -0.00353 -0.00338 2.10037 A19 1.52560 0.00003 0.00000 0.00436 0.00448 1.53008 A20 1.86091 -0.00013 0.00000 0.00060 0.00037 1.86128 A21 1.81592 -0.00005 0.00000 -0.01592 -0.01577 1.80015 A22 2.22474 -0.00019 0.00000 -0.00202 -0.00224 2.22249 A23 2.03236 0.00001 0.00000 0.00206 0.00212 2.03448 A24 1.89872 0.00025 0.00000 0.00472 0.00485 1.90356 A25 1.87192 0.00039 0.00000 0.00268 0.00246 1.87438 A26 1.57454 -0.00027 0.00000 -0.01346 -0.01338 1.56116 A27 1.75879 0.00022 0.00000 0.01691 0.01709 1.77589 A28 2.21694 -0.00011 0.00000 0.00187 0.00168 2.21862 A29 1.90524 -0.00034 0.00000 -0.00461 -0.00455 1.90070 A30 2.02698 0.00030 0.00000 0.00087 0.00098 2.02796 A31 1.93589 -0.00010 0.00000 -0.00776 -0.00715 1.92875 A32 1.87660 -0.00024 0.00000 0.00198 0.00235 1.87895 A33 1.96494 0.00031 0.00000 0.00558 0.00396 1.96890 A34 1.84332 0.00017 0.00000 -0.00184 -0.00209 1.84123 A35 1.93134 0.00010 0.00000 0.00226 0.00271 1.93406 A36 1.90668 -0.00027 0.00000 -0.00062 -0.00012 1.90656 A37 1.95798 0.00043 0.00000 0.00979 0.00813 1.96611 A38 1.91496 0.00026 0.00000 0.00479 0.00525 1.92021 A39 1.90373 -0.00025 0.00000 -0.01030 -0.00972 1.89402 A40 1.94542 -0.00084 0.00000 -0.00745 -0.00696 1.93847 A41 1.90309 0.00035 0.00000 0.00184 0.00233 1.90543 A42 1.83414 0.00004 0.00000 0.00048 0.00023 1.83437 A43 1.85149 -0.00025 0.00000 -0.00441 -0.00458 1.84691 A44 1.84657 0.00011 0.00000 0.00377 0.00362 1.85019 A45 1.87312 0.00023 0.00000 0.00012 0.00017 1.87329 A46 1.91591 0.00029 0.00000 0.00193 0.00192 1.91782 A47 1.91515 -0.00026 0.00000 -0.00764 -0.00765 1.90750 A48 1.91881 -0.00033 0.00000 -0.00075 -0.00077 1.91803 A49 1.90962 0.00014 0.00000 0.00736 0.00735 1.91697 A50 1.93035 -0.00006 0.00000 -0.00098 -0.00099 1.92937 D1 -1.12707 -0.00019 0.00000 -0.01130 -0.01122 -1.13829 D2 -2.97216 -0.00004 0.00000 -0.00324 -0.00335 -2.97551 D3 0.55543 0.00009 0.00000 0.01176 0.01143 0.56686 D4 1.75801 -0.00012 0.00000 -0.00929 -0.00913 1.74888 D5 -0.08707 0.00003 0.00000 -0.00123 -0.00126 -0.08834 D6 -2.84268 0.00016 0.00000 0.01377 0.01352 -2.82915 D7 -0.04854 0.00015 0.00000 0.02514 0.02511 -0.02343 D8 2.85946 0.00001 0.00000 0.01688 0.01695 2.87641 D9 -2.93350 0.00008 0.00000 0.02237 0.02228 -2.91122 D10 -0.02550 -0.00005 0.00000 0.01410 0.01411 -0.01139 D11 -2.97996 -0.00009 0.00000 -0.01944 -0.01949 -2.99946 D12 1.06114 0.00013 0.00000 -0.01891 -0.01874 1.04240 D13 -0.94438 -0.00007 0.00000 -0.01737 -0.01735 -0.96174 D14 -0.86973 0.00000 0.00000 -0.01749 -0.01746 -0.88718 D15 -3.11181 0.00022 0.00000 -0.01696 -0.01670 -3.12851 D16 1.16586 0.00002 0.00000 -0.01543 -0.01532 1.15054 D17 1.16401 0.00049 0.00000 -0.01064 -0.01026 1.15375 D18 -1.07807 0.00070 0.00000 -0.01011 -0.00950 -1.08758 D19 -3.08359 0.00050 0.00000 -0.00857 -0.00812 -3.09171 D20 -0.37980 -0.00059 0.00000 -0.07940 -0.07932 -0.45912 D21 -2.55218 0.00001 0.00000 -0.08030 -0.08007 -2.63225 D22 1.73057 -0.00004 0.00000 -0.07778 -0.07780 1.65277 D23 1.35174 -0.00080 0.00000 -0.06931 -0.06939 1.28236 D24 -0.82064 -0.00021 0.00000 -0.07021 -0.07014 -0.89077 D25 -2.82107 -0.00026 0.00000 -0.06770 -0.06787 -2.88894 D26 3.13698 -0.00043 0.00000 -0.06522 -0.06527 3.07170 D27 0.96459 0.00016 0.00000 -0.06612 -0.06602 0.89857 D28 -1.03584 0.00011 0.00000 -0.06360 -0.06375 -1.09959 D29 1.17776 -0.00003 0.00000 -0.01282 -0.01282 1.16494 D30 -1.72853 0.00008 0.00000 -0.00493 -0.00505 -1.73358 D31 3.00724 -0.00014 0.00000 -0.00845 -0.00829 2.99894 D32 0.10094 -0.00002 0.00000 -0.00056 -0.00052 0.10042 D33 -0.59831 -0.00010 0.00000 0.00352 0.00384 -0.59446 D34 2.77859 0.00002 0.00000 0.01141 0.01161 2.79020 D35 -0.93327 -0.00009 0.00000 -0.01607 -0.01621 -0.94948 D36 3.09544 0.00004 0.00000 -0.01335 -0.01329 3.08215 D37 1.05884 -0.00024 0.00000 -0.01303 -0.01299 1.04586 D38 -3.04813 -0.00013 0.00000 -0.01799 -0.01822 -3.06635 D39 0.98058 0.00000 0.00000 -0.01526 -0.01530 0.96528 D40 -1.05602 -0.00028 0.00000 -0.01495 -0.01500 -1.07101 D41 1.17368 -0.00031 0.00000 -0.00830 -0.00892 1.16476 D42 -1.08080 -0.00018 0.00000 -0.00558 -0.00599 -1.08679 D43 -3.11739 -0.00045 0.00000 -0.00526 -0.00569 -3.12308 D44 2.89084 0.00003 0.00000 -0.07283 -0.07293 2.81791 D45 -1.38497 0.00005 0.00000 -0.07798 -0.07784 -1.46281 D46 0.71595 -0.00026 0.00000 -0.07403 -0.07397 0.64198 D47 1.09884 0.00030 0.00000 -0.06624 -0.06628 1.03256 D48 3.10622 0.00031 0.00000 -0.07139 -0.07119 3.03502 D49 -1.07604 0.00001 0.00000 -0.06744 -0.06732 -1.14337 D50 -0.70308 0.00007 0.00000 -0.05946 -0.05956 -0.76264 D51 1.30429 0.00009 0.00000 -0.06461 -0.06447 1.23982 D52 -2.87797 -0.00022 0.00000 -0.06066 -0.06060 -2.93857 D53 -0.07592 -0.00006 0.00000 0.02152 0.02155 -0.05437 D54 1.73634 -0.00015 0.00000 0.00657 0.00642 1.74276 D55 -1.96728 -0.00035 0.00000 0.00290 0.00279 -1.96449 D56 -1.81695 0.00009 0.00000 0.01609 0.01626 -1.80069 D57 -0.00469 0.00000 0.00000 0.00113 0.00113 -0.00356 D58 2.57488 -0.00020 0.00000 -0.00253 -0.00250 2.57237 D59 1.87289 -0.00008 0.00000 0.00565 0.00579 1.87868 D60 -2.59803 -0.00016 0.00000 -0.00930 -0.00934 -2.60738 D61 -0.01847 -0.00036 0.00000 -0.01297 -0.01297 -0.03144 D62 2.17187 0.00007 0.00000 0.00456 0.00442 2.17629 D63 -2.46804 0.00009 0.00000 0.00196 0.00201 -2.46603 D64 0.19329 0.00015 0.00000 0.00951 0.00953 0.20282 D65 -2.12995 -0.00021 0.00000 -0.00018 -0.00007 -2.13002 D66 -0.16315 0.00020 0.00000 0.00890 0.00888 -0.15427 D67 2.48468 -0.00009 0.00000 0.00630 0.00620 2.49088 D68 -0.22284 0.00056 0.00000 0.10230 0.10252 -0.12033 D69 1.93256 0.00058 0.00000 0.11025 0.11019 2.04274 D70 -2.33358 0.00036 0.00000 0.10768 0.10789 -2.22569 D71 -2.40022 0.00038 0.00000 0.10660 0.10687 -2.29335 D72 -0.24482 0.00040 0.00000 0.11455 0.11455 -0.13028 D73 1.77222 0.00018 0.00000 0.11199 0.11225 1.88448 D74 1.86068 0.00028 0.00000 0.10791 0.10793 1.96861 D75 -2.26711 0.00030 0.00000 0.11586 0.11560 -2.15151 D76 -0.25006 0.00008 0.00000 0.11330 0.11330 -0.13676 D77 -0.29274 -0.00012 0.00000 -0.00396 -0.00395 -0.29670 D78 1.79213 -0.00022 0.00000 -0.00371 -0.00370 1.78843 D79 -2.36618 -0.00028 0.00000 -0.00861 -0.00861 -2.37480 D80 0.28096 -0.00012 0.00000 -0.00300 -0.00300 0.27796 D81 -1.80206 -0.00041 0.00000 -0.00497 -0.00497 -1.80703 D82 2.35795 -0.00022 0.00000 -0.00800 -0.00799 2.34996 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.192306 0.001800 NO RMS Displacement 0.035956 0.001200 NO Predicted change in Energy=-3.613366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807404 -0.709577 1.532022 2 6 0 1.136691 -1.369112 0.362145 3 6 0 1.078930 1.363269 0.353380 4 6 0 0.762798 0.701315 1.525789 5 1 0 0.362913 -1.258973 2.358056 6 1 0 0.275373 1.230346 2.340857 7 6 0 -0.725822 -0.718468 -0.850846 8 1 0 -0.407271 -1.404092 -1.623716 9 6 0 -0.706439 0.663369 -0.895534 10 1 0 -0.365650 1.285198 -1.712080 11 1 0 0.919986 2.438747 0.293431 12 1 0 1.021147 -2.451085 0.316570 13 6 0 2.131297 0.791692 -0.573858 14 1 0 2.036204 1.225805 -1.577571 15 1 0 3.113493 1.118071 -0.204706 16 6 0 2.098397 -0.764322 -0.638415 17 1 0 1.855152 -1.112547 -1.651892 18 1 0 3.104807 -1.155218 -0.435314 19 8 0 -1.783913 -1.131876 -0.050998 20 8 0 -1.782064 1.154867 -0.154188 21 6 0 -2.578313 0.029085 0.172675 22 1 0 -3.473678 0.001721 -0.473295 23 1 0 -2.866709 0.071986 1.226825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382762 0.000000 3 C 2.399920 2.733006 0.000000 4 C 1.411611 2.404274 1.382992 0.000000 5 H 1.087078 2.143484 3.377508 2.166865 0.000000 6 H 2.168080 3.378513 2.147891 1.087102 2.490917 7 C 2.833535 2.315953 3.006812 3.143274 3.431405 8 H 3.452024 2.515688 3.711602 3.964995 4.058171 9 C 3.173284 3.018255 2.288490 2.832473 3.927437 10 H 3.984895 3.688469 2.521712 3.478235 4.854855 11 H 3.385074 3.814640 1.088811 2.135904 4.271550 12 H 2.134446 1.089079 3.814970 3.386234 2.453990 13 C 2.905380 2.556251 1.514578 2.507883 3.991056 14 H 3.863318 3.362323 2.159593 3.395217 4.946027 15 H 3.416808 3.227251 2.123918 2.948571 4.447897 16 C 2.525957 1.513859 2.559221 2.935251 3.497917 17 H 3.376014 2.153684 3.279223 3.818506 4.281110 18 H 3.057298 2.134284 3.327010 3.574584 3.915567 19 O 3.065814 2.959206 3.819050 3.511778 3.229327 20 O 3.608989 3.893097 2.913133 3.082914 4.091322 21 C 3.722435 3.973929 3.897195 3.666856 3.884043 22 H 4.780680 4.881869 4.823219 4.736402 4.932071 23 H 3.768699 4.341849 4.242450 3.695776 3.671729 6 7 8 9 10 6 H 0.000000 7 C 3.871335 0.000000 8 H 4.808753 1.081149 0.000000 9 C 3.429233 1.382696 2.212272 0.000000 10 H 4.103684 2.210458 2.691063 1.081460 0.000000 11 H 2.463272 3.739794 4.494938 2.685305 2.646812 12 H 4.266948 2.723366 2.627030 3.762124 4.471962 13 C 3.483164 3.243522 3.516816 2.858791 2.788161 14 H 4.295885 3.455013 3.590133 2.881597 2.406351 15 H 3.814108 4.304732 4.557486 3.908437 3.795332 16 C 4.022210 2.832568 2.767398 3.157770 3.380061 17 H 4.891512 2.731007 2.281304 3.207445 3.268756 18 H 4.626417 3.877774 3.716036 4.247900 4.430557 19 O 3.942299 1.389325 2.107769 2.257675 3.257747 20 O 3.234810 2.260612 3.255432 1.395756 2.109560 21 C 3.779889 2.244584 3.161399 2.246620 3.166386 22 H 4.846066 2.865647 3.564075 2.876400 3.583538 23 H 3.529241 3.086249 4.043912 3.085597 4.045286 11 12 13 14 15 11 H 0.000000 12 H 4.890933 0.000000 13 C 2.220868 3.541314 0.000000 14 H 2.493556 4.258830 1.097696 0.000000 15 H 2.608409 4.169955 1.098866 1.748404 0.000000 16 C 3.537886 2.217575 1.557700 2.201473 2.182184 17 H 4.155780 2.522319 2.205570 2.346527 2.941671 18 H 4.268618 2.566367 2.181141 2.848848 2.284973 19 O 4.492110 3.121504 4.393446 4.741559 5.391705 20 O 3.024861 4.591568 3.952520 4.075565 4.895957 21 C 4.249605 4.373564 4.829007 5.078314 5.807320 22 H 5.082445 5.181081 5.661264 5.751227 6.686494 23 H 4.561999 4.723333 5.361016 5.764937 6.237499 16 17 18 19 20 16 C 0.000000 17 H 1.098892 0.000000 18 H 1.098595 1.744568 0.000000 19 O 3.943665 3.975681 4.903859 0.000000 20 O 4.356115 4.540223 5.412673 2.289070 0.000000 21 C 4.812377 4.928284 5.836958 1.424405 1.417122 22 H 5.626909 5.570199 6.679552 2.078144 2.071988 23 H 5.369433 5.655626 6.318840 2.062659 2.063075 21 22 23 21 C 0.000000 22 H 1.104403 0.000000 23 H 1.093729 1.806587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844097 0.750950 1.445977 2 6 0 -1.141610 1.371452 0.246604 3 6 0 -1.066264 -1.359392 0.324943 4 6 0 -0.790366 -0.659093 1.485171 5 1 0 -0.428589 1.328938 2.267574 6 1 0 -0.324763 -1.159011 2.330800 7 6 0 0.761243 0.697098 -0.888313 8 1 0 0.462146 1.356070 -1.691543 9 6 0 0.752009 -0.685565 -0.890388 10 1 0 0.440322 -1.334898 -1.697094 11 1 0 -0.898735 -2.435023 0.303472 12 1 0 -1.031596 2.452305 0.170792 13 6 0 -2.093370 -0.824553 -0.651246 14 1 0 -1.964853 -1.288890 -1.637558 15 1 0 -3.084311 -1.146481 -0.302100 16 6 0 -2.068388 0.728908 -0.763341 17 1 0 -1.796458 1.047289 -1.779339 18 1 0 -3.083003 1.118563 -0.603226 19 8 0 1.791717 1.142832 -0.069981 20 8 0 1.807543 -1.145963 -0.101708 21 6 0 2.586253 -0.004802 0.213880 22 1 0 3.500775 0.009041 -0.405121 23 1 0 2.842522 -0.012872 1.277133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533496 0.9983933 0.9271426 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 649.1013071674 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004991 0.000093 -0.001312 Ang= 0.59 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) = -500.490463108 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000113603 -0.000037343 -0.000139845 2 6 -0.000311183 -0.000065444 0.000267451 3 6 0.000135525 0.000204900 0.000253094 4 6 -0.000040459 -0.000111996 0.000124139 5 1 0.000017601 -0.000060057 0.000018535 6 1 -0.000066566 -0.000067365 -0.000031626 7 6 0.000640560 -0.000427890 -0.000649756 8 1 0.000282803 -0.000113449 0.000090159 9 6 -0.000894110 0.000591824 0.000183409 10 1 -0.000128714 -0.000045269 -0.000061930 11 1 -0.000057449 -0.000015921 0.000012009 12 1 0.000041893 0.000033812 0.000012927 13 6 -0.000152119 -0.000401958 -0.000560024 14 1 -0.000186414 0.000034884 -0.000062999 15 1 0.000057734 -0.000172059 -0.000115811 16 6 0.000555589 0.000470921 0.000022463 17 1 0.000075873 0.000022015 -0.000014989 18 1 0.000062541 0.000062614 0.000246854 19 8 -0.001505632 0.001130959 0.000291453 20 8 0.001652303 0.001038079 -0.000020184 21 6 -0.000061308 -0.002020576 0.000170186 22 1 0.000002324 -0.000221795 -0.000013430 23 1 -0.000007188 0.000171115 -0.000022088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020576 RMS 0.000474393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358052 RMS 0.000195459 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00274 0.00449 0.00516 Eigenvalues --- 0.01346 0.01451 0.01504 0.01608 0.02307 Eigenvalues --- 0.02391 0.02539 0.02841 0.03221 0.03519 Eigenvalues --- 0.03620 0.04083 0.04364 0.04647 0.05189 Eigenvalues --- 0.05189 0.05472 0.07197 0.07226 0.07509 Eigenvalues --- 0.07548 0.07946 0.08542 0.09220 0.09484 Eigenvalues --- 0.09665 0.10158 0.10680 0.10971 0.11811 Eigenvalues --- 0.11869 0.12640 0.14559 0.18566 0.18991 Eigenvalues --- 0.23162 0.25529 0.25813 0.25856 0.28655 Eigenvalues --- 0.29259 0.29888 0.30414 0.31514 0.31909 Eigenvalues --- 0.31980 0.32751 0.33969 0.35270 0.35270 Eigenvalues --- 0.35972 0.36064 0.37364 0.38793 0.39102 Eigenvalues --- 0.41525 0.41609 0.43862 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56292 0.56051 -0.17470 0.17436 0.15662 D63 R13 D3 D33 D20 1 -0.15537 -0.12364 -0.11892 0.11642 0.11446 RFO step: Lambda0=6.408249250D-08 Lambda=-2.56877821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03972530 RMS(Int)= 0.00097386 Iteration 2 RMS(Cart)= 0.00122262 RMS(Int)= 0.00028365 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00028365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00016 0.00000 -0.00076 -0.00069 2.61235 R2 2.66756 -0.00007 0.00000 0.00009 0.00018 2.66774 R3 2.05428 0.00004 0.00000 0.00008 0.00008 2.05436 R4 4.37652 0.00011 0.00000 -0.02312 -0.02312 4.35340 R5 2.05806 -0.00004 0.00000 -0.00014 -0.00014 2.05792 R6 2.86078 0.00037 0.00000 0.00174 0.00173 2.86251 R7 2.61348 0.00016 0.00000 -0.00114 -0.00112 2.61236 R8 4.32462 -0.00011 0.00000 0.02709 0.02706 4.35168 R9 2.05755 -0.00001 0.00000 0.00015 0.00015 2.05771 R10 2.86214 0.00034 0.00000 -0.00074 -0.00077 2.86136 R11 2.05433 -0.00003 0.00000 -0.00002 -0.00002 2.05431 R12 2.04307 0.00009 0.00000 0.00038 0.00038 2.04345 R13 2.61292 0.00036 0.00000 0.00097 0.00068 2.61359 R14 2.62544 0.00070 0.00000 0.00879 0.00871 2.63415 R15 2.04366 -0.00002 0.00000 -0.00007 -0.00007 2.04359 R16 2.63760 -0.00062 0.00000 -0.00838 -0.00846 2.62913 R17 2.07435 0.00009 0.00000 0.00100 0.00100 2.07535 R18 2.07656 -0.00004 0.00000 -0.00023 -0.00023 2.07633 R19 2.94363 -0.00037 0.00000 0.00233 0.00228 2.94591 R20 2.07661 -0.00001 0.00000 -0.00079 -0.00079 2.07582 R21 2.07604 0.00008 0.00000 0.00010 0.00010 2.07614 R22 2.69174 -0.00119 0.00000 -0.01441 -0.01421 2.67752 R23 2.67797 0.00136 0.00000 0.01445 0.01464 2.69262 R24 2.08702 0.00001 0.00000 0.00006 0.00006 2.08708 R25 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06669 A1 2.07204 0.00005 0.00000 -0.00327 -0.00359 2.06845 A2 2.09347 -0.00006 0.00000 0.00299 0.00314 2.09661 A3 2.08928 0.00003 0.00000 0.00152 0.00168 2.09097 A4 1.68868 -0.00005 0.00000 0.01114 0.01133 1.70001 A5 2.07601 -0.00005 0.00000 0.00138 0.00138 2.07740 A6 2.11754 0.00001 0.00000 -0.00834 -0.00892 2.10862 A7 1.74352 0.00004 0.00000 -0.00590 -0.00576 1.73776 A8 1.62331 0.00003 0.00000 0.01546 0.01520 1.63851 A9 2.02265 0.00003 0.00000 -0.00131 -0.00099 2.02166 A10 1.70916 -0.00003 0.00000 -0.00746 -0.00724 1.70192 A11 2.07840 0.00000 0.00000 -0.00165 -0.00167 2.07673 A12 2.09115 0.00000 0.00000 0.01497 0.01443 2.10558 A13 1.72962 -0.00007 0.00000 0.00325 0.00336 1.73298 A14 1.66348 0.00001 0.00000 -0.01912 -0.01935 1.64412 A15 2.02694 0.00004 0.00000 -0.00300 -0.00274 2.02419 A16 2.06566 -0.00002 0.00000 0.00369 0.00333 2.06899 A17 2.09123 -0.00003 0.00000 -0.00159 -0.00141 2.08981 A18 2.10037 0.00005 0.00000 -0.00362 -0.00346 2.09691 A19 1.53008 -0.00001 0.00000 0.01029 0.01046 1.54055 A20 1.86128 -0.00003 0.00000 0.00759 0.00702 1.86831 A21 1.80015 0.00010 0.00000 -0.00756 -0.00717 1.79298 A22 2.22249 0.00009 0.00000 0.00105 0.00094 2.22343 A23 2.03448 0.00014 0.00000 -0.00341 -0.00333 2.03115 A24 1.90356 -0.00024 0.00000 -0.00380 -0.00383 1.89973 A25 1.87438 -0.00005 0.00000 -0.00608 -0.00665 1.86773 A26 1.56116 0.00005 0.00000 -0.01544 -0.01523 1.54593 A27 1.77589 -0.00019 0.00000 0.00460 0.00497 1.78085 A28 2.21862 -0.00006 0.00000 0.00047 0.00029 2.21891 A29 1.90070 0.00016 0.00000 0.00409 0.00405 1.90474 A30 2.02796 -0.00001 0.00000 0.00569 0.00574 2.03370 A31 1.92875 -0.00002 0.00000 -0.00565 -0.00513 1.92362 A32 1.87895 0.00006 0.00000 0.00543 0.00593 1.88488 A33 1.96890 0.00002 0.00000 0.00076 -0.00087 1.96803 A34 1.84123 0.00004 0.00000 -0.00294 -0.00318 1.83805 A35 1.93406 0.00010 0.00000 0.00318 0.00361 1.93767 A36 1.90656 -0.00021 0.00000 -0.00092 -0.00038 1.90618 A37 1.96611 0.00002 0.00000 0.00450 0.00291 1.96902 A38 1.92021 -0.00003 0.00000 -0.00012 0.00041 1.92062 A39 1.89402 0.00002 0.00000 -0.00718 -0.00673 1.88729 A40 1.93847 -0.00005 0.00000 -0.00162 -0.00123 1.93724 A41 1.90543 -0.00001 0.00000 0.00120 0.00177 1.90720 A42 1.83437 0.00006 0.00000 0.00294 0.00269 1.83706 A43 1.84691 0.00020 0.00000 0.00441 0.00409 1.85100 A44 1.85019 -0.00016 0.00000 -0.00417 -0.00450 1.84569 A45 1.87329 0.00003 0.00000 0.00013 0.00016 1.87345 A46 1.91782 -0.00016 0.00000 -0.00031 -0.00030 1.91752 A47 1.90750 0.00010 0.00000 0.00898 0.00894 1.91644 A48 1.91803 0.00016 0.00000 0.00009 0.00010 1.91814 A49 1.91697 -0.00013 0.00000 -0.00906 -0.00909 1.90789 A50 1.92937 0.00001 0.00000 0.00020 0.00018 1.92955 D1 -1.13829 -0.00006 0.00000 -0.01172 -0.01154 -1.14983 D2 -2.97551 -0.00007 0.00000 -0.01191 -0.01204 -2.98755 D3 0.56686 -0.00005 0.00000 0.01199 0.01171 0.57857 D4 1.74888 0.00001 0.00000 -0.00605 -0.00581 1.74307 D5 -0.08834 0.00000 0.00000 -0.00624 -0.00632 -0.09465 D6 -2.82915 0.00002 0.00000 0.01765 0.01743 -2.81172 D7 -0.02343 0.00005 0.00000 0.02038 0.02041 -0.00301 D8 2.87641 0.00005 0.00000 0.01290 0.01295 2.88936 D9 -2.91122 0.00000 0.00000 0.01451 0.01449 -2.89673 D10 -0.01139 -0.00001 0.00000 0.00703 0.00702 -0.00436 D11 -2.99946 0.00007 0.00000 -0.03429 -0.03432 -3.03378 D12 1.04240 -0.00002 0.00000 -0.04041 -0.04046 1.00194 D13 -0.96174 0.00021 0.00000 -0.03587 -0.03579 -0.99753 D14 -0.88718 0.00001 0.00000 -0.03123 -0.03119 -0.91837 D15 -3.12851 -0.00008 0.00000 -0.03734 -0.03732 3.11735 D16 1.15054 0.00015 0.00000 -0.03280 -0.03266 1.11788 D17 1.15375 0.00005 0.00000 -0.03000 -0.02971 1.12405 D18 -1.08758 -0.00003 0.00000 -0.03612 -0.03584 -1.12342 D19 -3.09171 0.00020 0.00000 -0.03158 -0.03118 -3.12288 D20 -0.45912 -0.00008 0.00000 -0.07888 -0.07894 -0.53806 D21 -2.63225 -0.00001 0.00000 -0.07995 -0.07977 -2.71202 D22 1.65277 -0.00007 0.00000 -0.07942 -0.07948 1.57329 D23 1.28236 -0.00011 0.00000 -0.05735 -0.05762 1.22474 D24 -0.89077 -0.00004 0.00000 -0.05842 -0.05845 -0.94922 D25 -2.88894 -0.00010 0.00000 -0.05789 -0.05816 -2.94709 D26 3.07170 -0.00004 0.00000 -0.05632 -0.05650 3.01520 D27 0.89857 0.00003 0.00000 -0.05740 -0.05733 0.84124 D28 -1.09959 -0.00003 0.00000 -0.05686 -0.05704 -1.15663 D29 1.16494 0.00008 0.00000 -0.01210 -0.01231 1.15264 D30 -1.73358 0.00010 0.00000 -0.00488 -0.00511 -1.73870 D31 2.99894 -0.00002 0.00000 -0.01333 -0.01325 2.98569 D32 0.10042 0.00000 0.00000 -0.00610 -0.00605 0.09436 D33 -0.59446 0.00008 0.00000 0.01124 0.01155 -0.58291 D34 2.79020 0.00010 0.00000 0.01846 0.01874 2.80894 D35 -0.94948 -0.00006 0.00000 -0.04014 -0.04009 -0.98958 D36 3.08215 0.00000 0.00000 -0.03307 -0.03305 3.04910 D37 1.04586 0.00002 0.00000 -0.03583 -0.03591 1.00995 D38 -3.06635 -0.00003 0.00000 -0.03724 -0.03725 -3.10360 D39 0.96528 0.00003 0.00000 -0.03017 -0.03021 0.93507 D40 -1.07101 0.00004 0.00000 -0.03292 -0.03307 -1.10408 D41 1.16476 -0.00006 0.00000 -0.03037 -0.03066 1.13410 D42 -1.08679 0.00000 0.00000 -0.02330 -0.02362 -1.11041 D43 -3.12308 0.00001 0.00000 -0.02606 -0.02648 3.13362 D44 2.81791 -0.00008 0.00000 -0.07926 -0.07951 2.73840 D45 -1.46281 0.00000 0.00000 -0.08266 -0.08268 -1.54549 D46 0.64198 -0.00020 0.00000 -0.07966 -0.07968 0.56231 D47 1.03256 -0.00005 0.00000 -0.06220 -0.06213 0.97043 D48 3.03502 0.00002 0.00000 -0.06561 -0.06530 2.96973 D49 -1.14337 -0.00018 0.00000 -0.06261 -0.06229 -1.20566 D50 -0.76264 0.00001 0.00000 -0.05523 -0.05533 -0.81797 D51 1.23982 0.00009 0.00000 -0.05864 -0.05850 1.18132 D52 -2.93857 -0.00012 0.00000 -0.05564 -0.05549 -2.99406 D53 -0.05437 0.00008 0.00000 0.04756 0.04754 -0.00683 D54 1.74276 0.00007 0.00000 0.02181 0.02162 1.76438 D55 -1.96449 0.00025 0.00000 0.04329 0.04317 -1.92132 D56 -1.80069 0.00007 0.00000 0.02710 0.02727 -1.77342 D57 -0.00356 0.00007 0.00000 0.00135 0.00135 -0.00221 D58 2.57237 0.00025 0.00000 0.02284 0.02290 2.59528 D59 1.87868 0.00007 0.00000 0.04082 0.04094 1.91961 D60 -2.60738 0.00006 0.00000 0.01507 0.01501 -2.59236 D61 -0.03144 0.00024 0.00000 0.03656 0.03657 0.00513 D62 2.17629 -0.00016 0.00000 -0.02341 -0.02376 2.15253 D63 -2.46603 -0.00008 0.00000 -0.01640 -0.01634 -2.48237 D64 0.20282 -0.00008 0.00000 -0.02688 -0.02679 0.17603 D65 -2.13002 -0.00003 0.00000 -0.02529 -0.02491 -2.15493 D66 -0.15427 -0.00011 0.00000 -0.02845 -0.02855 -0.18282 D67 2.49088 0.00002 0.00000 -0.01145 -0.01149 2.47939 D68 -0.12033 0.00017 0.00000 0.10440 0.10438 -0.01595 D69 2.04274 0.00011 0.00000 0.10636 0.10615 2.14889 D70 -2.22569 0.00014 0.00000 0.10972 0.10976 -2.11592 D71 -2.29335 0.00011 0.00000 0.10883 0.10901 -2.18434 D72 -0.13028 0.00004 0.00000 0.11078 0.11078 -0.01950 D73 1.88448 0.00008 0.00000 0.11414 0.11440 1.99887 D74 1.96861 0.00013 0.00000 0.11111 0.11103 2.07964 D75 -2.15151 0.00006 0.00000 0.11307 0.11280 -2.03871 D76 -0.13676 0.00009 0.00000 0.11643 0.11642 -0.02034 D77 -0.29670 0.00003 0.00000 0.00916 0.00911 -0.28759 D78 1.78843 0.00015 0.00000 0.00918 0.00916 1.79759 D79 -2.37480 0.00012 0.00000 0.01495 0.01495 -2.35985 D80 0.27796 0.00011 0.00000 0.01207 0.01213 0.29009 D81 -1.80703 0.00020 0.00000 0.01231 0.01233 -1.79469 D82 2.34996 0.00017 0.00000 0.01789 0.01790 2.36786 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.191805 0.001800 NO RMS Displacement 0.039691 0.001200 NO Predicted change in Energy=-1.580246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788692 -0.706030 1.532278 2 6 0 1.111630 -1.366052 0.361339 3 6 0 1.103766 1.366120 0.359275 4 6 0 0.782853 0.705665 1.530534 5 1 0 0.326607 -1.247258 2.354091 6 1 0 0.312428 1.243963 2.349503 7 6 0 -0.716240 -0.696507 -0.870621 8 1 0 -0.385181 -1.357434 -1.659855 9 6 0 -0.715751 0.686527 -0.877837 10 1 0 -0.381306 1.335087 -1.675952 11 1 0 0.960483 2.444182 0.305082 12 1 0 0.979144 -2.445727 0.309565 13 6 0 2.116544 0.782442 -0.603172 14 1 0 1.954344 1.181995 -1.613197 15 1 0 3.112208 1.139799 -0.306205 16 6 0 2.112218 -0.776440 -0.611147 17 1 0 1.928062 -1.164340 -1.622220 18 1 0 3.111223 -1.143269 -0.338294 19 8 0 -1.787395 -1.142397 -0.098056 20 8 0 -1.778757 1.146956 -0.107332 21 6 0 -2.578852 0.001437 0.171758 22 1 0 -3.473089 0.000480 -0.476401 23 1 0 -2.868897 0.010998 1.226197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382395 0.000000 3 C 2.401876 2.732183 0.000000 4 C 1.411708 2.401483 1.382401 0.000000 5 H 1.087119 2.145096 3.378315 2.168021 0.000000 6 H 2.167292 3.376936 2.145261 1.087094 2.491265 7 C 2.835284 2.303719 3.013220 3.158941 3.433602 8 H 3.462950 2.515103 3.702917 3.974829 4.078057 9 C 3.164051 3.014624 2.302810 2.836623 3.907863 10 H 3.978416 3.698048 2.519633 3.468860 4.838481 11 H 3.385167 3.813646 1.088892 2.134415 4.269306 12 H 2.134911 1.089005 3.814207 3.385346 2.458093 13 C 2.922138 2.560500 1.514168 2.517405 4.008611 14 H 3.849337 3.331892 2.155930 3.388559 4.928507 15 H 3.490822 3.275243 2.127893 2.997997 4.531534 16 C 2.520109 1.514776 2.559152 2.924149 3.493239 17 H 3.385125 2.154474 3.317983 3.840350 4.287492 18 H 3.014029 2.130139 3.288392 3.511750 3.874770 19 O 3.079712 2.943707 3.854947 3.560029 3.239294 20 O 3.565623 3.858652 2.928257 3.072326 4.027831 21 C 3.700253 3.940257 3.931818 3.693679 3.842331 22 H 4.764108 4.856837 4.848807 4.757953 4.899615 23 H 3.739755 4.299865 4.286019 3.729673 3.614775 6 7 8 9 10 6 H 0.000000 7 C 3.897791 0.000000 8 H 4.829997 1.081349 0.000000 9 C 3.432726 1.383054 2.213279 0.000000 10 H 4.085812 2.210908 2.692572 1.081421 0.000000 11 H 2.457674 3.749348 4.485986 2.701556 2.637230 12 H 4.268450 2.706831 2.631422 3.754145 4.481925 13 C 3.490863 3.206787 3.457496 2.847198 2.774081 14 H 4.289839 3.348463 3.453151 2.813476 2.341503 15 H 3.860364 4.283410 4.505582 3.896856 3.757524 16 C 4.010825 2.841459 2.770261 3.195122 3.436571 17 H 4.917802 2.788566 2.321593 3.312033 3.403410 18 H 4.555917 3.890044 3.743959 4.276095 4.486573 19 O 4.011796 1.393932 2.109896 2.258637 3.256496 20 O 3.227770 2.260511 3.259502 1.391278 2.109225 21 C 3.827001 2.245664 3.164417 2.245472 3.165733 22 H 4.884887 2.870787 3.574867 2.869622 3.574804 23 H 3.592053 3.087255 4.046078 3.085343 4.045219 11 12 13 14 15 11 H 0.000000 12 H 4.889946 0.000000 13 C 2.218734 3.542293 0.000000 14 H 2.502133 4.219999 1.098227 0.000000 15 H 2.589403 4.217242 1.098745 1.746613 0.000000 16 C 3.540957 2.217675 1.558909 2.205560 2.182875 17 H 4.203824 2.504834 2.205435 2.346499 2.905711 18 H 4.231953 2.581061 2.183555 2.893199 2.283294 19 O 4.536177 3.085216 4.381881 4.658224 5.409053 20 O 3.058809 4.548317 3.943614 4.025531 4.895012 21 C 4.302519 4.320525 4.822575 5.012948 5.823443 22 H 5.122398 5.140433 5.645488 5.669684 6.685294 23 H 4.629578 4.656515 5.366222 5.718134 6.276629 16 17 18 19 20 16 C 0.000000 17 H 1.098476 0.000000 18 H 1.098646 1.746076 0.000000 19 O 3.950211 4.015990 4.904505 0.000000 20 O 4.369550 4.623579 5.404662 2.289388 0.000000 21 C 4.819147 4.988955 5.826445 1.416884 1.424871 22 H 5.640694 5.642884 6.684340 2.071444 2.078794 23 H 5.367253 5.701379 6.288227 2.062429 2.063276 21 22 23 21 C 0.000000 22 H 1.104433 0.000000 23 H 1.093645 1.806655 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821348 0.710490 1.466975 2 6 0 -1.107857 1.367175 0.284734 3 6 0 -1.100152 -1.364991 0.290687 4 6 0 -0.815571 -0.701203 1.469429 5 1 0 -0.384863 1.254059 2.301146 6 1 0 -0.370748 -1.237164 2.304086 7 6 0 0.757194 0.694141 -0.888183 8 1 0 0.450760 1.352816 -1.689158 9 6 0 0.756817 -0.688908 -0.891476 10 1 0 0.447169 -1.339740 -1.697707 11 1 0 -0.955348 -2.443203 0.244019 12 1 0 -0.973747 2.446699 0.234011 13 6 0 -2.082626 -0.784064 -0.704286 14 1 0 -1.889292 -1.186488 -1.707669 15 1 0 -3.087029 -1.140582 -0.437246 16 6 0 -2.077931 0.774790 -0.716558 17 1 0 -1.862555 1.159812 -1.722550 18 1 0 -3.084869 1.142386 -0.475784 19 8 0 1.803973 1.142236 -0.084125 20 8 0 1.795442 -1.147134 -0.087150 21 6 0 2.586613 -0.000819 0.213297 22 1 0 3.500473 -0.001699 -0.406890 23 1 0 2.843901 -0.007376 1.276226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506520 0.9980656 0.9269957 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 648.9499978928 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011628 0.000160 0.003399 Ang= -1.39 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) = -500.490556923 A.U. after 12 cycles NFock= 12 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 0.000047369 0.000020331 -0.000094107 2 6 0.000286074 -0.000306867 0.000018078 3 6 0.000130706 0.000370614 0.000109013 4 6 -0.000222917 0.000027386 -0.000036614 5 1 -0.000042641 0.000039857 -0.000028549 6 1 0.000015571 0.000023964 0.000002783 7 6 -0.001169636 0.000242127 0.000067076 8 1 -0.000145598 0.000121699 -0.000019868 9 6 0.000789577 -0.000226203 -0.000310536 10 1 0.000037749 0.000122684 0.000130230 11 1 0.000057030 0.000029622 0.000022705 12 1 -0.000091508 0.000017873 0.000054385 13 6 0.000156792 -0.000630806 0.000094890 14 1 -0.000046225 -0.000146864 -0.000042277 15 1 0.000071491 -0.000130736 -0.000002020 16 6 -0.000173324 0.000431234 -0.000176199 17 1 0.000098738 0.000122514 -0.000044673 18 1 0.000037614 0.000161304 0.000129788 19 8 0.001827426 -0.001407128 0.000025423 20 8 -0.001645191 -0.001625456 0.000147269 21 6 -0.000011024 0.002672737 -0.000052233 22 1 0.000008744 0.000333374 -0.000012055 23 1 -0.000016816 -0.000263261 0.000017493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672737 RMS 0.000558399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681833 RMS 0.000227976 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 --- -0.03871 0.00052 0.00087 0.00297 0.00530 Eigenvalues --- 0.01344 0.01450 0.01499 0.01608 0.02307 Eigenvalues --- 0.02426 0.02539 0.02821 0.03205 0.03543 Eigenvalues --- 0.03647 0.04083 0.04361 0.04673 0.05185 Eigenvalues --- 0.05196 0.05471 0.07196 0.07230 0.07512 Eigenvalues --- 0.07542 0.07941 0.08547 0.09220 0.09620 Eigenvalues --- 0.09896 0.10079 0.10670 0.11032 0.11809 Eigenvalues --- 0.11869 0.12668 0.14571 0.18615 0.18989 Eigenvalues --- 0.23424 0.25506 0.25783 0.25892 0.28668 Eigenvalues --- 0.29399 0.29892 0.30415 0.31517 0.31911 Eigenvalues --- 0.31964 0.32737 0.33964 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37324 0.38795 0.39096 Eigenvalues --- 0.41544 0.41604 0.43866 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56298 0.56044 -0.17543 0.17396 0.15353 D63 R13 D33 D3 D20 1 -0.15141 -0.12380 0.11793 -0.11790 0.11258 RFO step: Lambda0=1.875144793D-06 Lambda=-6.89131959D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908261 RMS(Int)= 0.00005058 Iteration 2 RMS(Cart)= 0.00006276 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61235 -0.00003 0.00000 0.00110 0.00111 2.61345 R2 2.66774 0.00001 0.00000 -0.00046 -0.00046 2.66729 R3 2.05436 -0.00002 0.00000 -0.00011 -0.00011 2.05425 R4 4.35340 0.00013 0.00000 -0.01242 -0.01243 4.34097 R5 2.05792 -0.00001 0.00000 -0.00012 -0.00012 2.05780 R6 2.86251 0.00008 0.00000 -0.00016 -0.00017 2.86235 R7 2.61236 -0.00004 0.00000 0.00025 0.00026 2.61262 R8 4.35168 0.00019 0.00000 0.00529 0.00529 4.35697 R9 2.05771 0.00002 0.00000 0.00005 0.00005 2.05776 R10 2.86136 0.00022 0.00000 0.00066 0.00067 2.86203 R11 2.05431 0.00001 0.00000 0.00004 0.00004 2.05435 R12 2.04345 -0.00010 0.00000 0.00025 0.00025 2.04371 R13 2.61359 -0.00021 0.00000 0.00042 0.00040 2.61400 R14 2.63415 -0.00060 0.00000 -0.00189 -0.00190 2.63225 R15 2.04359 -0.00001 0.00000 -0.00025 -0.00025 2.04334 R16 2.62913 0.00050 0.00000 0.00235 0.00235 2.63148 R17 2.07535 -0.00001 0.00000 0.00021 0.00021 2.07556 R18 2.07633 0.00002 0.00000 0.00000 0.00000 2.07633 R19 2.94591 -0.00058 0.00000 -0.00195 -0.00196 2.94396 R20 2.07582 -0.00002 0.00000 -0.00031 -0.00031 2.07551 R21 2.07614 0.00001 0.00000 0.00009 0.00009 2.07623 R22 2.67752 0.00162 0.00000 0.00912 0.00912 2.68664 R23 2.69262 -0.00168 0.00000 -0.01014 -0.01014 2.68248 R24 2.08708 0.00000 0.00000 0.00012 0.00012 2.08720 R25 2.06669 0.00002 0.00000 -0.00005 -0.00005 2.06664 A1 2.06845 0.00004 0.00000 0.00000 -0.00002 2.06843 A2 2.09661 0.00000 0.00000 0.00029 0.00030 2.09691 A3 2.09097 -0.00004 0.00000 -0.00068 -0.00067 2.09029 A4 1.70001 -0.00014 0.00000 0.00107 0.00108 1.70109 A5 2.07740 0.00001 0.00000 -0.00085 -0.00085 2.07655 A6 2.10862 -0.00008 0.00000 -0.00343 -0.00346 2.10516 A7 1.73776 -0.00002 0.00000 -0.00169 -0.00170 1.73607 A8 1.63851 0.00014 0.00000 0.00691 0.00691 1.64542 A9 2.02166 0.00008 0.00000 0.00168 0.00169 2.02335 A10 1.70192 -0.00015 0.00000 -0.00434 -0.00433 1.69759 A11 2.07673 -0.00001 0.00000 0.00066 0.00067 2.07741 A12 2.10558 -0.00010 0.00000 0.00153 0.00150 2.10708 A13 1.73298 0.00006 0.00000 0.00303 0.00303 1.73601 A14 1.64412 0.00008 0.00000 -0.00288 -0.00288 1.64124 A15 2.02419 0.00011 0.00000 -0.00040 -0.00039 2.02381 A16 2.06899 -0.00002 0.00000 0.00033 0.00031 2.06931 A17 2.08981 0.00004 0.00000 0.00046 0.00046 2.09027 A18 2.09691 -0.00001 0.00000 -0.00043 -0.00042 2.09649 A19 1.54055 0.00006 0.00000 0.00763 0.00765 1.54820 A20 1.86831 -0.00003 0.00000 0.00180 0.00178 1.87009 A21 1.79298 -0.00022 0.00000 -0.00741 -0.00741 1.78557 A22 2.22343 -0.00011 0.00000 -0.00464 -0.00466 2.21877 A23 2.03115 -0.00004 0.00000 0.00066 0.00068 2.03183 A24 1.89973 0.00023 0.00000 0.00217 0.00217 1.90191 A25 1.86773 0.00006 0.00000 -0.00113 -0.00115 1.86658 A26 1.54593 -0.00003 0.00000 -0.00351 -0.00349 1.54243 A27 1.78085 0.00012 0.00000 0.00528 0.00530 1.78615 A28 2.21891 0.00006 0.00000 0.00397 0.00396 2.22287 A29 1.90474 -0.00019 0.00000 -0.00305 -0.00304 1.90170 A30 2.03370 0.00006 0.00000 -0.00078 -0.00078 2.03292 A31 1.92362 0.00005 0.00000 -0.00125 -0.00123 1.92239 A32 1.88488 0.00003 0.00000 0.00152 0.00154 1.88642 A33 1.96803 0.00009 0.00000 0.00118 0.00112 1.96914 A34 1.83805 0.00006 0.00000 -0.00024 -0.00025 1.83780 A35 1.93767 -0.00015 0.00000 -0.00087 -0.00085 1.93682 A36 1.90618 -0.00008 0.00000 -0.00036 -0.00035 1.90583 A37 1.96902 0.00009 0.00000 0.00001 -0.00006 1.96896 A38 1.92062 0.00009 0.00000 0.00220 0.00223 1.92284 A39 1.88729 -0.00001 0.00000 -0.00159 -0.00157 1.88572 A40 1.93724 -0.00012 0.00000 -0.00068 -0.00065 1.93658 A41 1.90720 -0.00011 0.00000 -0.00123 -0.00121 1.90598 A42 1.83706 0.00006 0.00000 0.00130 0.00129 1.83835 A43 1.85100 -0.00034 0.00000 -0.00374 -0.00376 1.84724 A44 1.84569 0.00033 0.00000 0.00285 0.00283 1.84853 A45 1.87345 -0.00005 0.00000 -0.00049 -0.00049 1.87296 A46 1.91752 0.00027 0.00000 0.00059 0.00059 1.91812 A47 1.91644 -0.00018 0.00000 -0.00504 -0.00504 1.91140 A48 1.91814 -0.00025 0.00000 -0.00038 -0.00038 1.91775 A49 1.90789 0.00021 0.00000 0.00517 0.00518 1.91306 A50 1.92955 0.00000 0.00000 0.00014 0.00014 1.92969 D1 -1.14983 -0.00009 0.00000 -0.00272 -0.00271 -1.15253 D2 -2.98755 0.00001 0.00000 -0.00113 -0.00112 -2.98867 D3 0.57857 -0.00003 0.00000 0.00538 0.00536 0.58393 D4 1.74307 -0.00009 0.00000 -0.00455 -0.00455 1.73852 D5 -0.09465 0.00002 0.00000 -0.00297 -0.00296 -0.09762 D6 -2.81172 -0.00003 0.00000 0.00354 0.00352 -2.80820 D7 -0.00301 -0.00002 0.00000 0.00160 0.00159 -0.00142 D8 2.88936 0.00002 0.00000 0.00311 0.00311 2.89246 D9 -2.89673 -0.00002 0.00000 0.00329 0.00328 -2.89345 D10 -0.00436 0.00002 0.00000 0.00480 0.00480 0.00044 D11 -3.03378 -0.00003 0.00000 -0.00866 -0.00864 -3.04243 D12 1.00194 0.00007 0.00000 -0.00690 -0.00690 0.99504 D13 -0.99753 -0.00008 0.00000 -0.00675 -0.00675 -1.00428 D14 -0.91837 -0.00006 0.00000 -0.00968 -0.00966 -0.92804 D15 3.11735 0.00004 0.00000 -0.00792 -0.00792 3.10943 D16 1.11788 -0.00011 0.00000 -0.00777 -0.00777 1.11011 D17 1.12405 0.00005 0.00000 -0.00668 -0.00665 1.11739 D18 -1.12342 0.00016 0.00000 -0.00492 -0.00491 -1.12833 D19 -3.12288 0.00001 0.00000 -0.00477 -0.00476 -3.12765 D20 -0.53806 0.00004 0.00000 -0.01796 -0.01795 -0.55601 D21 -2.71202 0.00007 0.00000 -0.01877 -0.01875 -2.73077 D22 1.57329 -0.00004 0.00000 -0.02060 -0.02059 1.55270 D23 1.22474 -0.00005 0.00000 -0.01305 -0.01305 1.21169 D24 -0.94922 -0.00003 0.00000 -0.01385 -0.01385 -0.96307 D25 -2.94709 -0.00014 0.00000 -0.01568 -0.01569 -2.96279 D26 3.01520 0.00001 0.00000 -0.01112 -0.01111 3.00409 D27 0.84124 0.00003 0.00000 -0.01192 -0.01191 0.82933 D28 -1.15663 -0.00008 0.00000 -0.01375 -0.01375 -1.17039 D29 1.15264 0.00005 0.00000 -0.00142 -0.00142 1.15121 D30 -1.73870 0.00001 0.00000 -0.00307 -0.00307 -1.74177 D31 2.98569 0.00003 0.00000 -0.00031 -0.00030 2.98539 D32 0.09436 -0.00002 0.00000 -0.00196 -0.00195 0.09241 D33 -0.58291 0.00007 0.00000 0.00434 0.00435 -0.57856 D34 2.80894 0.00002 0.00000 0.00269 0.00270 2.81164 D35 -0.98958 -0.00002 0.00000 -0.00782 -0.00782 -0.99740 D36 3.04910 -0.00009 0.00000 -0.01051 -0.01051 3.03859 D37 1.00995 -0.00016 0.00000 -0.00934 -0.00933 1.00062 D38 -3.10360 0.00002 0.00000 -0.00811 -0.00811 -3.11171 D39 0.93507 -0.00005 0.00000 -0.01080 -0.01080 0.92427 D40 -1.10408 -0.00012 0.00000 -0.00962 -0.00962 -1.11370 D41 1.13410 -0.00013 0.00000 -0.00756 -0.00757 1.12653 D42 -1.11041 -0.00020 0.00000 -0.01025 -0.01026 -1.12067 D43 3.13362 -0.00026 0.00000 -0.00907 -0.00908 3.12454 D44 2.73840 -0.00009 0.00000 -0.01807 -0.01808 2.72032 D45 -1.54549 0.00002 0.00000 -0.01817 -0.01817 -1.56366 D46 0.56231 -0.00001 0.00000 -0.01685 -0.01685 0.54546 D47 0.97043 0.00005 0.00000 -0.01147 -0.01147 0.95896 D48 2.96973 0.00016 0.00000 -0.01157 -0.01156 2.95817 D49 -1.20566 0.00013 0.00000 -0.01024 -0.01024 -1.21590 D50 -0.81797 -0.00009 0.00000 -0.01333 -0.01333 -0.83130 D51 1.18132 0.00003 0.00000 -0.01342 -0.01342 1.16790 D52 -2.99406 0.00000 0.00000 -0.01210 -0.01210 -3.00616 D53 -0.00683 -0.00004 0.00000 0.00827 0.00828 0.00145 D54 1.76438 -0.00001 0.00000 0.00449 0.00448 1.76886 D55 -1.92132 -0.00012 0.00000 0.00411 0.00410 -1.91722 D56 -1.77342 -0.00004 0.00000 -0.00132 -0.00130 -1.77472 D57 -0.00221 -0.00001 0.00000 -0.00510 -0.00509 -0.00731 D58 2.59528 -0.00012 0.00000 -0.00548 -0.00548 2.58980 D59 1.91961 -0.00020 0.00000 0.00159 0.00160 1.92121 D60 -2.59236 -0.00017 0.00000 -0.00219 -0.00220 -2.59457 D61 0.00513 -0.00028 0.00000 -0.00257 -0.00258 0.00254 D62 2.15253 0.00007 0.00000 0.00462 0.00460 2.15712 D63 -2.48237 0.00001 0.00000 0.00973 0.00973 -2.47264 D64 0.17603 0.00011 0.00000 0.00522 0.00521 0.18124 D65 -2.15493 0.00003 0.00000 -0.00282 -0.00281 -2.15774 D66 -0.18282 0.00008 0.00000 -0.00277 -0.00278 -0.18561 D67 2.47939 -0.00001 0.00000 -0.00134 -0.00135 2.47805 D68 -0.01595 -0.00002 0.00000 0.02210 0.02211 0.00616 D69 2.14889 0.00007 0.00000 0.02449 0.02449 2.17338 D70 -2.11592 0.00001 0.00000 0.02496 0.02497 -2.09096 D71 -2.18434 -0.00004 0.00000 0.02353 0.02354 -2.16080 D72 -0.01950 0.00005 0.00000 0.02593 0.02593 0.00643 D73 1.99887 -0.00002 0.00000 0.02639 0.02640 2.02528 D74 2.07964 0.00002 0.00000 0.02453 0.02453 2.10417 D75 -2.03871 0.00011 0.00000 0.02693 0.02692 -2.01179 D76 -0.02034 0.00005 0.00000 0.02739 0.02739 0.00706 D77 -0.28759 -0.00008 0.00000 -0.00692 -0.00692 -0.29451 D78 1.79759 -0.00026 0.00000 -0.00734 -0.00734 1.79025 D79 -2.35985 -0.00020 0.00000 -0.01005 -0.01005 -2.36989 D80 0.29009 -0.00005 0.00000 0.00608 0.00609 0.29618 D81 -1.79469 -0.00021 0.00000 0.00587 0.00588 -1.78881 D82 2.36786 -0.00018 0.00000 0.00263 0.00263 2.37049 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.043796 0.001800 NO RMS Displacement 0.009084 0.001200 NO Predicted change in Energy=-3.395588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783938 -0.704350 1.529784 2 6 0 1.105005 -1.364930 0.357954 3 6 0 1.109849 1.367711 0.359316 4 6 0 0.785712 0.707116 1.529769 5 1 0 0.316311 -1.243420 2.349804 6 1 0 0.319771 1.247383 2.350030 7 6 0 -0.714693 -0.692201 -0.872084 8 1 0 -0.386149 -1.344822 -1.669423 9 6 0 -0.717530 0.691063 -0.873024 10 1 0 -0.386946 1.347367 -1.666222 11 1 0 0.972252 2.446588 0.306021 12 1 0 0.967472 -2.443897 0.305886 13 6 0 2.115045 0.779060 -0.608590 14 1 0 1.940336 1.170351 -1.619887 15 1 0 3.113136 1.141288 -0.326016 16 6 0 2.115782 -0.778812 -0.605933 17 1 0 1.947938 -1.173466 -1.617052 18 1 0 3.112091 -1.139255 -0.315118 19 8 0 -1.780287 -1.146697 -0.098655 20 8 0 -1.782776 1.141835 -0.097673 21 6 0 -2.578548 -0.002045 0.173031 22 1 0 -3.470129 -0.002137 -0.478888 23 1 0 -2.872847 -0.003529 1.226304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382980 0.000000 3 C 2.402010 2.732646 0.000000 4 C 1.411467 2.401764 1.382537 0.000000 5 H 1.087062 2.145756 3.377832 2.167345 0.000000 6 H 2.167376 3.377742 2.145144 1.087115 2.490805 7 C 2.831080 2.297142 3.014720 3.158829 3.427445 8 H 3.466155 2.516784 3.702922 3.977252 4.081411 9 C 3.158334 3.010656 2.305608 2.834326 3.898419 10 H 3.974288 3.698616 2.518653 3.464016 4.830653 11 H 3.385479 3.814183 1.088921 2.134975 4.268895 12 H 2.134861 1.088942 3.814640 3.385233 2.458202 13 C 2.923182 2.559508 1.514520 2.518905 4.009733 14 H 3.843460 3.322241 2.155436 3.386454 4.921604 15 H 3.503646 3.283525 2.129344 3.008213 4.546325 16 C 2.518062 1.514689 2.559525 2.922035 3.491466 17 H 3.387852 2.155885 3.326560 3.845755 4.289877 18 H 3.002183 2.128932 3.278524 3.496389 3.863813 19 O 3.069647 2.929339 3.858092 3.559878 3.224908 20 O 3.555986 3.851071 2.937199 3.071591 4.010704 21 C 3.693281 3.931948 3.938935 3.696199 3.828781 22 H 4.756570 4.846583 4.853378 4.759194 4.886656 23 H 3.735683 4.293105 4.300446 3.739272 3.601432 6 7 8 9 10 6 H 0.000000 7 C 3.900528 0.000000 8 H 4.834651 1.081483 0.000000 9 C 3.431262 1.383267 2.211085 0.000000 10 H 4.079182 2.213122 2.692191 1.081289 0.000000 11 H 2.458007 3.753094 4.485803 2.706913 2.635422 12 H 4.268909 2.699210 2.634786 3.749271 4.483005 13 C 3.492244 3.200227 3.448508 2.846252 2.775160 14 H 4.288636 3.328286 3.426526 2.802102 2.334464 15 H 3.869802 4.279270 4.497831 3.895629 3.753558 16 C 4.008596 2.844280 2.776875 3.203050 3.450869 17 H 4.924345 2.806456 2.340954 3.336880 3.436378 18 H 4.538294 3.892859 3.756871 4.281043 4.500226 19 O 4.017203 1.392928 2.109546 2.259748 3.258684 20 O 3.228481 2.259247 3.256444 1.392520 2.109723 21 C 3.834142 2.245559 3.162957 2.244552 3.163366 22 H 4.891566 2.867615 3.568068 2.865776 3.568886 23 H 3.608372 3.087900 4.045735 3.087883 4.046150 11 12 13 14 15 11 H 0.000000 12 H 4.890487 0.000000 13 C 2.218815 3.541276 0.000000 14 H 2.505012 4.209258 1.098341 0.000000 15 H 2.585859 4.225721 1.098747 1.746542 0.000000 16 C 3.541543 2.218679 1.557874 2.204115 2.181709 17 H 4.213664 2.504595 2.203922 2.343831 2.895263 18 H 4.221729 2.585948 2.181779 2.899951 2.280569 19 O 4.544439 3.065381 4.375178 4.639600 5.406677 20 O 3.074984 4.536980 3.947866 4.022376 4.901234 21 C 4.315283 4.307499 4.821915 5.000937 5.826794 22 H 5.132942 5.125462 5.641034 5.652410 6.683575 23 H 4.651320 4.642264 5.371996 5.713626 6.289062 16 17 18 19 20 16 C 0.000000 17 H 1.098310 0.000000 18 H 1.098692 1.746842 0.000000 19 O 3.946140 4.025655 4.897170 0.000000 20 O 4.375610 4.646219 5.404663 2.288533 0.000000 21 C 4.821503 5.006565 5.823651 1.421711 1.419505 22 H 5.641079 5.658876 6.681728 2.076093 2.073924 23 H 5.370715 5.717813 6.283736 2.063017 2.062287 21 22 23 21 C 0.000000 22 H 1.104498 0.000000 23 H 1.093618 1.806773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813162 0.702591 1.468483 2 6 0 -1.098746 1.365619 0.288877 3 6 0 -1.107224 -1.367011 0.285300 4 6 0 -0.816791 -0.708869 1.465939 5 1 0 -0.369152 1.239614 2.302849 6 1 0 -0.375895 -1.251179 2.298602 7 6 0 0.755465 0.692514 -0.888278 8 1 0 0.451379 1.346951 -1.693790 9 6 0 0.756508 -0.690749 -0.891561 10 1 0 0.448538 -1.345239 -1.695292 11 1 0 -0.969538 -2.445983 0.234182 12 1 0 -0.958321 2.444484 0.242770 13 6 0 -2.082734 -0.775327 -0.710723 14 1 0 -1.878864 -1.165122 -1.717127 15 1 0 -3.089182 -1.136675 -0.458267 16 6 0 -2.081499 0.782537 -0.705354 17 1 0 -1.883462 1.178695 -1.710404 18 1 0 -3.085457 1.143843 -0.443341 19 8 0 1.798441 1.144226 -0.083041 20 8 0 1.797888 -1.144306 -0.086003 21 6 0 2.586857 -0.001981 0.210000 22 1 0 3.497230 -0.001989 -0.415408 23 1 0 2.850044 -0.002706 1.271476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526142 0.9987810 0.9273278 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 649.0932719025 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002033 -0.000495 0.000453 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) = -500.490583698 A.U. after 11 cycles NFock= 11 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 -0.000059170 -0.000008920 -0.000092455 2 6 0.000119277 -0.000060021 0.000136901 3 6 -0.000059581 0.000034639 -0.000085344 4 6 0.000002736 0.000001190 0.000031751 5 1 -0.000004914 -0.000005259 0.000000249 6 1 0.000001659 -0.000008816 -0.000003898 7 6 -0.000043313 -0.000069614 -0.000225483 8 1 0.000054746 -0.000044889 0.000049411 9 6 0.000007893 -0.000015042 0.000164172 10 1 -0.000084735 -0.000037403 -0.000044189 11 1 0.000042162 0.000005476 0.000041056 12 1 -0.000039700 0.000005141 -0.000025026 13 6 0.000038573 -0.000066585 -0.000015164 14 1 0.000013068 -0.000017078 -0.000016091 15 1 0.000002205 -0.000032364 0.000021985 16 6 -0.000044758 0.000106021 -0.000031552 17 1 -0.000001857 0.000018122 -0.000004684 18 1 0.000013497 0.000033504 0.000015448 19 8 -0.000275696 0.000520034 0.000084386 20 8 0.000341716 0.000499127 0.000016933 21 6 -0.000035699 -0.000801667 -0.000019541 22 1 0.000011494 -0.000108317 -0.000006125 23 1 0.000000398 0.000052722 0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801667 RMS 0.000151024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511259 RMS 0.000064163 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 -0.00024 0.00314 0.00457 0.00533 Eigenvalues --- 0.01343 0.01457 0.01501 0.01621 0.02309 Eigenvalues --- 0.02428 0.02543 0.02869 0.03168 0.03545 Eigenvalues --- 0.03650 0.04083 0.04360 0.04696 0.05174 Eigenvalues --- 0.05200 0.05472 0.07058 0.07232 0.07505 Eigenvalues --- 0.07513 0.07951 0.08547 0.09161 0.09639 Eigenvalues --- 0.10004 0.10299 0.10668 0.11083 0.11811 Eigenvalues --- 0.11869 0.12670 0.14572 0.18627 0.18984 Eigenvalues --- 0.23704 0.25491 0.25809 0.25893 0.28669 Eigenvalues --- 0.29416 0.29892 0.30416 0.31517 0.31914 Eigenvalues --- 0.31950 0.32774 0.33992 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37716 0.38795 0.39196 Eigenvalues --- 0.41549 0.41602 0.43866 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56892 0.56079 -0.17093 0.17013 -0.15416 D67 R13 D3 D33 D56 1 0.15323 -0.12244 -0.11749 0.11658 0.11412 RFO step: Lambda0=1.910702825D-09 Lambda=-2.39858381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06100493 RMS(Int)= 0.00225531 Iteration 2 RMS(Cart)= 0.00279790 RMS(Int)= 0.00064235 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00064235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61345 -0.00006 0.00000 0.00180 0.00204 2.61549 R2 2.66729 0.00000 0.00000 0.00053 0.00107 2.66835 R3 2.05425 0.00001 0.00000 -0.00023 -0.00023 2.05402 R4 4.34097 0.00001 0.00000 -0.08154 -0.08156 4.25941 R5 2.05780 0.00000 0.00000 -0.00013 -0.00013 2.05767 R6 2.86235 0.00003 0.00000 0.00102 0.00089 2.86324 R7 2.61262 0.00002 0.00000 -0.00282 -0.00255 2.61007 R8 4.35697 0.00000 0.00000 0.07877 0.07869 4.43566 R9 2.05776 0.00000 0.00000 0.00016 0.00016 2.05792 R10 2.86203 0.00004 0.00000 -0.00147 -0.00163 2.86040 R11 2.05435 -0.00001 0.00000 0.00015 0.00015 2.05450 R12 2.04371 0.00001 0.00000 0.00129 0.00129 2.04500 R13 2.61400 0.00002 0.00000 -0.00098 -0.00148 2.61252 R14 2.63225 0.00001 0.00000 0.00850 0.00842 2.64067 R15 2.04334 -0.00002 0.00000 -0.00125 -0.00125 2.04208 R16 2.63148 -0.00001 0.00000 -0.00905 -0.00917 2.62231 R17 2.07556 0.00001 0.00000 0.00150 0.00150 2.07707 R18 2.07633 0.00000 0.00000 -0.00009 -0.00009 2.07624 R19 2.94396 -0.00009 0.00000 -0.00010 -0.00047 2.94349 R20 2.07551 0.00000 0.00000 -0.00154 -0.00154 2.07396 R21 2.07623 0.00001 0.00000 0.00006 0.00006 2.07629 R22 2.68664 -0.00049 0.00000 -0.01945 -0.01917 2.66748 R23 2.68248 0.00051 0.00000 0.01874 0.01898 2.70145 R24 2.08720 0.00000 0.00000 0.00046 0.00046 2.08766 R25 2.06664 0.00001 0.00000 -0.00011 -0.00011 2.06653 A1 2.06843 0.00002 0.00000 -0.00619 -0.00692 2.06151 A2 2.09691 -0.00001 0.00000 0.00495 0.00530 2.10221 A3 2.09029 0.00000 0.00000 0.00072 0.00112 2.09142 A4 1.70109 -0.00003 0.00000 0.01995 0.02043 1.72152 A5 2.07655 0.00000 0.00000 -0.00093 -0.00079 2.07576 A6 2.10516 -0.00001 0.00000 -0.01930 -0.02095 2.08421 A7 1.73607 -0.00001 0.00000 -0.01557 -0.01544 1.72063 A8 1.64542 0.00002 0.00000 0.03538 0.03518 1.68060 A9 2.02335 0.00002 0.00000 0.00331 0.00387 2.02722 A10 1.69759 -0.00004 0.00000 -0.02440 -0.02392 1.67367 A11 2.07741 0.00000 0.00000 -0.00018 -0.00002 2.07738 A12 2.10708 -0.00002 0.00000 0.01863 0.01693 2.12401 A13 1.73601 0.00002 0.00000 0.01561 0.01584 1.75184 A14 1.64124 0.00004 0.00000 -0.03009 -0.03042 1.61082 A15 2.02381 0.00001 0.00000 -0.00212 -0.00150 2.02230 A16 2.06931 -0.00001 0.00000 0.00603 0.00533 2.07464 A17 2.09027 0.00000 0.00000 -0.00052 -0.00014 2.09013 A18 2.09649 0.00001 0.00000 -0.00456 -0.00422 2.09226 A19 1.54820 -0.00001 0.00000 0.03365 0.03417 1.58237 A20 1.87009 0.00000 0.00000 0.01968 0.01839 1.88848 A21 1.78557 -0.00001 0.00000 -0.02443 -0.02361 1.76196 A22 2.21877 0.00004 0.00000 -0.00793 -0.00867 2.21010 A23 2.03183 0.00001 0.00000 -0.00422 -0.00414 2.02769 A24 1.90191 -0.00003 0.00000 -0.00602 -0.00600 1.89591 A25 1.86658 0.00000 0.00000 -0.01944 -0.02064 1.84595 A26 1.54243 0.00004 0.00000 -0.03102 -0.03043 1.51200 A27 1.78615 -0.00002 0.00000 0.01230 0.01301 1.79917 A28 2.22287 -0.00004 0.00000 0.00897 0.00815 2.23102 A29 1.90170 0.00004 0.00000 0.00558 0.00552 1.90722 A30 2.03292 0.00000 0.00000 0.00771 0.00762 2.04054 A31 1.92239 0.00002 0.00000 -0.00601 -0.00489 1.91750 A32 1.88642 0.00001 0.00000 0.01005 0.01118 1.89760 A33 1.96914 0.00000 0.00000 -0.00134 -0.00495 1.96419 A34 1.83780 0.00001 0.00000 -0.00504 -0.00558 1.83222 A35 1.93682 -0.00001 0.00000 0.00209 0.00298 1.93980 A36 1.90583 -0.00002 0.00000 0.00032 0.00156 1.90739 A37 1.96896 0.00003 0.00000 0.00081 -0.00295 1.96601 A38 1.92284 0.00001 0.00000 0.00707 0.00835 1.93119 A39 1.88572 -0.00001 0.00000 -0.01052 -0.00949 1.87623 A40 1.93658 -0.00002 0.00000 -0.00141 -0.00037 1.93621 A41 1.90598 -0.00003 0.00000 -0.00132 -0.00017 1.90581 A42 1.83835 0.00001 0.00000 0.00530 0.00474 1.84310 A43 1.84724 0.00014 0.00000 0.00543 0.00502 1.85226 A44 1.84853 -0.00015 0.00000 -0.00812 -0.00858 1.83994 A45 1.87296 0.00000 0.00000 -0.00096 -0.00098 1.87198 A46 1.91812 -0.00010 0.00000 0.00252 0.00257 1.92069 A47 1.91140 0.00005 0.00000 0.00871 0.00865 1.92005 A48 1.91775 0.00010 0.00000 0.00273 0.00279 1.92054 A49 1.91306 -0.00006 0.00000 -0.01226 -0.01231 1.90075 A50 1.92969 0.00001 0.00000 -0.00076 -0.00079 1.92890 D1 -1.15253 -0.00003 0.00000 -0.02006 -0.01978 -1.17232 D2 -2.98867 0.00001 0.00000 -0.01361 -0.01381 -3.00248 D3 0.58393 -0.00003 0.00000 0.02979 0.02907 0.61300 D4 1.73852 -0.00001 0.00000 -0.02229 -0.02187 1.71665 D5 -0.09762 0.00002 0.00000 -0.01583 -0.01590 -0.11352 D6 -2.80820 -0.00001 0.00000 0.02757 0.02697 -2.78123 D7 -0.00142 0.00001 0.00000 0.01699 0.01696 0.01553 D8 2.89246 0.00002 0.00000 0.02064 0.02077 2.91324 D9 -2.89345 0.00000 0.00000 0.01857 0.01841 -2.87504 D10 0.00044 0.00000 0.00000 0.02223 0.02223 0.02267 D11 -3.04243 0.00003 0.00000 -0.04891 -0.04868 -3.09111 D12 0.99504 -0.00001 0.00000 -0.05741 -0.05778 0.93726 D13 -1.00428 0.00004 0.00000 -0.04748 -0.04745 -1.05174 D14 -0.92804 0.00001 0.00000 -0.04837 -0.04801 -0.97604 D15 3.10943 -0.00002 0.00000 -0.05687 -0.05710 3.05233 D16 1.11011 0.00002 0.00000 -0.04693 -0.04678 1.06333 D17 1.11739 0.00004 0.00000 -0.03962 -0.03892 1.07848 D18 -1.12833 0.00001 0.00000 -0.04812 -0.04801 -1.17634 D19 -3.12765 0.00005 0.00000 -0.03819 -0.03769 3.11785 D20 -0.55601 0.00002 0.00000 -0.12632 -0.12619 -0.68220 D21 -2.73077 0.00002 0.00000 -0.13047 -0.12991 -2.86069 D22 1.55270 0.00000 0.00000 -0.13466 -0.13464 1.41806 D23 1.21169 -0.00001 0.00000 -0.08469 -0.08527 1.12641 D24 -0.96307 -0.00001 0.00000 -0.08884 -0.08900 -1.05207 D25 -2.96279 -0.00003 0.00000 -0.09303 -0.09373 -3.05652 D26 3.00409 -0.00001 0.00000 -0.08340 -0.08359 2.92050 D27 0.82933 -0.00001 0.00000 -0.08755 -0.08732 0.74201 D28 -1.17039 -0.00003 0.00000 -0.09175 -0.09205 -1.26243 D29 1.15121 0.00002 0.00000 -0.01752 -0.01786 1.13336 D30 -1.74177 0.00001 0.00000 -0.02178 -0.02227 -1.76404 D31 2.98539 0.00002 0.00000 -0.01405 -0.01376 2.97163 D32 0.09241 0.00001 0.00000 -0.01831 -0.01818 0.07423 D33 -0.57856 0.00000 0.00000 0.02915 0.02987 -0.54870 D34 2.81164 0.00000 0.00000 0.02488 0.02545 2.83709 D35 -0.99740 -0.00003 0.00000 -0.05932 -0.05896 -1.05636 D36 3.03859 0.00001 0.00000 -0.05341 -0.05353 2.98506 D37 1.00062 0.00000 0.00000 -0.05513 -0.05519 0.94543 D38 -3.11171 -0.00002 0.00000 -0.05640 -0.05619 3.11528 D39 0.92427 0.00002 0.00000 -0.05049 -0.05076 0.87351 D40 -1.11370 0.00001 0.00000 -0.05221 -0.05242 -1.16612 D41 1.12653 -0.00004 0.00000 -0.05006 -0.05022 1.07631 D42 -1.12067 -0.00001 0.00000 -0.04416 -0.04479 -1.16546 D43 3.12454 -0.00001 0.00000 -0.04588 -0.04644 3.07810 D44 2.72032 -0.00001 0.00000 -0.12845 -0.12896 2.59136 D45 -1.56366 0.00001 0.00000 -0.13205 -0.13203 -1.69569 D46 0.54546 0.00000 0.00000 -0.12561 -0.12554 0.41992 D47 0.95896 0.00002 0.00000 -0.08455 -0.08443 0.87453 D48 2.95817 0.00004 0.00000 -0.08815 -0.08750 2.87067 D49 -1.21590 0.00002 0.00000 -0.08170 -0.08101 -1.29691 D50 -0.83130 -0.00003 0.00000 -0.08627 -0.08646 -0.91776 D51 1.16790 -0.00001 0.00000 -0.08987 -0.08953 1.07837 D52 -3.00616 -0.00002 0.00000 -0.08342 -0.08304 -3.08921 D53 0.00145 0.00002 0.00000 0.06886 0.06883 0.07028 D54 1.76886 0.00005 0.00000 0.01511 0.01460 1.78345 D55 -1.91722 0.00004 0.00000 0.06147 0.06134 -1.85589 D56 -1.77472 0.00003 0.00000 0.01103 0.01155 -1.76317 D57 -0.00731 0.00006 0.00000 -0.04272 -0.04269 -0.05000 D58 2.58980 0.00004 0.00000 0.00364 0.00405 2.59385 D59 1.92121 -0.00001 0.00000 0.04743 0.04761 1.96882 D60 -2.59457 0.00002 0.00000 -0.00632 -0.00663 -2.60119 D61 0.00254 0.00001 0.00000 0.04004 0.04011 0.04265 D62 2.15712 0.00002 0.00000 -0.01465 -0.01536 2.14176 D63 -2.47264 0.00001 0.00000 0.01022 0.01049 -2.46214 D64 0.18124 0.00005 0.00000 -0.02305 -0.02286 0.15838 D65 -2.15774 0.00003 0.00000 -0.02284 -0.02196 -2.17970 D66 -0.18561 0.00003 0.00000 -0.03683 -0.03698 -0.22258 D67 2.47805 0.00000 0.00000 0.00438 0.00429 2.48234 D68 0.00616 -0.00001 0.00000 0.16114 0.16097 0.16712 D69 2.17338 0.00001 0.00000 0.16998 0.16948 2.34286 D70 -2.09096 0.00000 0.00000 0.17482 0.17492 -1.91604 D71 -2.16080 -0.00002 0.00000 0.16847 0.16881 -1.99199 D72 0.00643 0.00000 0.00000 0.17731 0.17732 0.18375 D73 2.02528 -0.00001 0.00000 0.18215 0.18276 2.20804 D74 2.10417 -0.00001 0.00000 0.17320 0.17295 2.27712 D75 -2.01179 0.00000 0.00000 0.18204 0.18146 -1.83032 D76 0.00706 -0.00001 0.00000 0.18687 0.18691 0.19396 D77 -0.29451 -0.00003 0.00000 0.00022 0.00009 -0.29442 D78 1.79025 0.00004 0.00000 0.00436 0.00431 1.79455 D79 -2.36989 0.00001 0.00000 0.01063 0.01062 -2.35927 D80 0.29618 0.00000 0.00000 0.02244 0.02256 0.31874 D81 -1.78881 0.00006 0.00000 0.01844 0.01848 -1.77034 D82 2.37049 0.00003 0.00000 0.02554 0.02557 2.39606 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.287731 0.001800 NO RMS Displacement 0.060997 0.001200 NO Predicted change in Energy=-7.214063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750479 -0.693880 1.521080 2 6 0 1.055551 -1.352249 0.342479 3 6 0 1.158740 1.376879 0.367837 4 6 0 0.814768 0.716651 1.531221 5 1 0 0.250399 -1.218151 2.331325 6 1 0 0.381978 1.270569 2.360595 7 6 0 -0.696264 -0.659716 -0.895249 8 1 0 -0.366371 -1.269505 -1.726158 9 6 0 -0.737245 0.721450 -0.850865 10 1 0 -0.412043 1.418853 -1.609562 11 1 0 1.054884 2.460056 0.324536 12 1 0 0.884857 -2.425807 0.279392 13 6 0 2.098579 0.762417 -0.647202 14 1 0 1.829671 1.100587 -1.657860 15 1 0 3.109690 1.156526 -0.475530 16 6 0 2.131829 -0.792705 -0.565401 17 1 0 2.065274 -1.239545 -1.565601 18 1 0 3.102824 -1.112594 -0.162858 19 8 0 -1.764651 -1.162212 -0.147770 20 8 0 -1.787610 1.122672 -0.037616 21 6 0 -2.574623 -0.051826 0.173971 22 1 0 -3.466579 -0.032262 -0.477553 23 1 0 -2.869403 -0.096008 1.226124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384059 0.000000 3 C 2.405138 2.731195 0.000000 4 C 1.412032 2.398214 1.381188 0.000000 5 H 1.086939 2.149828 3.378542 2.168441 0.000000 6 H 2.167866 3.377228 2.141436 1.087195 2.492368 7 C 2.816536 2.253980 3.030535 3.172595 3.408636 8 H 3.481846 2.511567 3.703259 3.993798 4.104414 9 C 3.137293 2.989718 2.347250 2.843080 3.855363 10 H 3.951711 3.693684 2.525714 3.444223 4.787819 11 H 3.386989 3.812347 1.089006 2.133824 4.266569 12 H 2.135279 1.088873 3.813562 3.383346 2.464021 13 C 2.939323 2.557183 1.513659 2.528990 4.026169 14 H 3.806629 3.258377 2.151728 3.368631 4.876909 15 H 3.602267 3.344036 2.136826 3.080131 4.657582 16 C 2.504256 1.515160 2.554395 2.899764 3.480202 17 H 3.399123 2.161715 3.377227 3.870501 4.298867 18 H 2.923096 2.122292 3.202900 3.383968 3.790569 19 O 3.054551 2.868798 3.906284 3.605904 3.195226 20 O 3.488738 3.788571 2.984962 3.065693 3.904461 21 C 3.644618 3.859749 4.002097 3.731040 3.741021 22 H 4.713370 4.781682 4.908558 4.788108 4.807500 23 H 3.680761 4.214764 4.374013 3.785052 3.494831 6 7 8 9 10 6 H 0.000000 7 C 3.935623 0.000000 8 H 4.869656 1.082166 0.000000 9 C 3.444948 1.382487 2.206261 0.000000 10 H 4.051494 2.216185 2.691273 1.080625 0.000000 11 H 2.452187 3.779864 4.487197 2.759718 2.641347 12 H 4.271708 2.645525 2.631508 3.716709 4.475658 13 C 3.500255 3.145654 3.371770 2.843424 2.767719 14 H 4.274657 3.171843 3.231811 2.717360 2.264710 15 H 3.936626 4.237945 4.419580 3.889611 3.709103 16 C 3.985039 2.850368 2.795657 3.256646 3.528817 17 H 4.954713 2.900287 2.437124 3.494348 3.634022 18 H 4.410247 3.895454 3.808390 4.310824 4.566779 19 O 4.101017 1.397383 2.111400 2.257894 3.260105 20 O 3.237345 2.259088 3.254782 1.387667 2.109721 21 C 3.907882 2.245216 3.157469 2.241473 3.165540 22 H 4.956193 2.871031 3.563857 2.855995 3.566142 23 H 3.704867 3.088774 4.044531 3.086781 4.046546 11 12 13 14 15 11 H 0.000000 12 H 4.889029 0.000000 13 C 2.217105 3.535035 0.000000 14 H 2.525539 4.132926 1.099136 0.000000 15 H 2.561547 4.284028 1.098698 1.743410 0.000000 16 C 3.540093 2.221629 1.557627 2.206654 2.182611 17 H 4.275577 2.490903 2.202821 2.353771 2.831998 18 H 4.146738 2.615242 2.181459 2.958736 2.290571 19 O 4.614507 2.966317 4.344903 4.507747 5.407696 20 O 3.162202 4.453569 3.950171 3.963635 4.916957 21 C 4.416508 4.197011 4.814160 4.907287 5.847510 22 H 5.224809 5.023646 5.624170 5.543171 6.682854 23 H 4.769314 4.518709 5.378391 5.641853 6.341453 16 17 18 19 20 16 C 0.000000 17 H 1.097495 0.000000 18 H 1.098726 1.749375 0.000000 19 O 3.936180 4.084673 4.867751 0.000000 20 O 4.394227 4.770695 5.378517 2.287652 0.000000 21 C 4.821438 5.095629 5.785506 1.411569 1.429547 22 H 5.650502 5.765656 6.665073 2.069324 2.084791 23 H 5.357917 5.783809 6.215320 2.060304 2.062158 21 22 23 21 C 0.000000 22 H 1.104741 0.000000 23 H 1.093560 1.806432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766944 0.637427 1.490689 2 6 0 -1.028641 1.352761 0.335081 3 6 0 -1.174451 -1.372683 0.234471 4 6 0 -0.853172 -0.770886 1.435429 5 1 0 -0.281811 1.116601 2.337138 6 1 0 -0.452409 -1.368412 2.250503 7 6 0 0.746383 0.687183 -0.884231 8 1 0 0.449367 1.338875 -1.695502 9 6 0 0.764862 -0.695078 -0.901091 10 1 0 0.450408 -1.352396 -1.699089 11 1 0 -1.086086 -2.454422 0.145210 12 1 0 -0.839757 2.425080 0.325180 13 6 0 -2.075858 -0.697962 -0.777152 14 1 0 -1.783908 -0.995075 -1.794299 15 1 0 -3.097330 -1.082485 -0.651163 16 6 0 -2.087478 0.852293 -0.626225 17 1 0 -1.986000 1.342193 -1.603053 18 1 0 -3.064359 1.169977 -0.236379 19 8 0 1.800960 1.137964 -0.085893 20 8 0 1.785683 -1.149625 -0.078334 21 6 0 2.584409 0.001007 0.207474 22 1 0 3.493903 -0.004259 -0.419621 23 1 0 2.850173 -0.006756 1.268219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567959 1.0010571 0.9293099 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 649.5809589623 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.018640 -0.000562 0.006644 Ang= -2.27 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) = -500.490305541 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000447565 0.000607034 0.000127236 2 6 0.000578647 -0.000777259 0.000369502 3 6 -0.000130711 0.000415124 -0.000259903 4 6 0.000280633 -0.000445999 0.000303163 5 1 0.000012038 0.000037457 0.000002132 6 1 -0.000116090 -0.000028111 -0.000032896 7 6 -0.000610855 -0.000371684 -0.000066498 8 1 0.000053524 -0.000056403 0.000193839 9 6 0.001164767 0.001334762 -0.000012612 10 1 -0.000211848 0.000111286 -0.000055914 11 1 -0.000027637 0.000019892 0.000076417 12 1 0.000074322 -0.000019463 -0.000008951 13 6 0.000149469 -0.000691295 -0.000243569 14 1 0.000233873 -0.000146616 -0.000124580 15 1 0.000096525 -0.000276688 0.000413905 16 6 0.000005533 0.000868794 -0.000307943 17 1 -0.000303477 0.000206110 -0.000150473 18 1 0.000146605 0.000162896 -0.000202722 19 8 0.001546461 -0.003130424 -0.000469159 20 8 -0.002480759 -0.003009627 -0.000613949 21 6 -0.000220255 0.004713581 0.001272710 22 1 0.000343706 0.000873740 -0.000196471 23 1 -0.000136904 -0.000397108 -0.000013263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713581 RMS 0.000940726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256529 RMS 0.000416813 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 --- -0.03882 0.00063 0.00322 0.00459 0.00533 Eigenvalues --- 0.01343 0.01457 0.01501 0.01621 0.02309 Eigenvalues --- 0.02427 0.02542 0.02867 0.03168 0.03544 Eigenvalues --- 0.03645 0.04081 0.04360 0.04694 0.05171 Eigenvalues --- 0.05196 0.05468 0.07055 0.07226 0.07504 Eigenvalues --- 0.07512 0.07951 0.08545 0.09144 0.09636 Eigenvalues --- 0.10029 0.10296 0.10667 0.11093 0.11807 Eigenvalues --- 0.11868 0.12657 0.14552 0.18549 0.18975 Eigenvalues --- 0.23739 0.25475 0.25787 0.25825 0.28633 Eigenvalues --- 0.29395 0.29889 0.30412 0.31512 0.31910 Eigenvalues --- 0.31940 0.32774 0.33991 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37701 0.38795 0.39191 Eigenvalues --- 0.41528 0.41574 0.43858 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56982 -0.55973 0.17170 -0.16931 0.15570 D67 R13 D33 D3 D54 1 -0.15195 0.12222 -0.11790 0.11606 0.11417 RFO step: Lambda0=2.818882299D-07 Lambda=-4.34691409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03712465 RMS(Int)= 0.00085739 Iteration 2 RMS(Cart)= 0.00105532 RMS(Int)= 0.00025697 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 0.00035 0.00000 -0.00168 -0.00158 2.61391 R2 2.66835 -0.00028 0.00000 -0.00170 -0.00145 2.66691 R3 2.05402 -0.00002 0.00000 0.00021 0.00021 2.05423 R4 4.25941 0.00025 0.00000 0.06624 0.06625 4.32565 R5 2.05767 0.00001 0.00000 -0.00004 -0.00004 2.05763 R6 2.86324 0.00046 0.00000 -0.00021 -0.00028 2.86296 R7 2.61007 0.00032 0.00000 0.00268 0.00283 2.61289 R8 4.43566 0.00014 0.00000 -0.06438 -0.06443 4.37123 R9 2.05792 0.00002 0.00000 -0.00002 -0.00002 2.05790 R10 2.86040 0.00041 0.00000 0.00191 0.00184 2.86224 R11 2.05450 0.00001 0.00000 -0.00017 -0.00017 2.05433 R12 2.04500 -0.00010 0.00000 -0.00116 -0.00116 2.04384 R13 2.61252 0.00079 0.00000 0.00261 0.00246 2.61498 R14 2.64067 0.00036 0.00000 -0.00632 -0.00634 2.63433 R15 2.04208 0.00005 0.00000 0.00117 0.00117 2.04326 R16 2.62231 0.00032 0.00000 0.00713 0.00711 2.62942 R17 2.07707 0.00001 0.00000 -0.00091 -0.00091 2.07615 R18 2.07624 0.00005 0.00000 0.00001 0.00001 2.07624 R19 2.94349 -0.00080 0.00000 -0.00088 -0.00106 2.94243 R20 2.07396 0.00007 0.00000 0.00098 0.00098 2.07495 R21 2.07629 0.00001 0.00000 0.00008 0.00008 2.07637 R22 2.66748 0.00326 0.00000 0.01742 0.01748 2.68496 R23 2.70145 -0.00287 0.00000 -0.01746 -0.01741 2.68404 R24 2.08766 -0.00015 0.00000 -0.00047 -0.00047 2.08719 R25 2.06653 0.00004 0.00000 -0.00005 -0.00005 2.06647 A1 2.06151 0.00000 0.00000 0.00576 0.00549 2.06700 A2 2.10221 0.00003 0.00000 -0.00366 -0.00353 2.09868 A3 2.09142 -0.00001 0.00000 -0.00100 -0.00085 2.09057 A4 1.72152 -0.00002 0.00000 -0.01643 -0.01622 1.70530 A5 2.07576 0.00006 0.00000 0.00163 0.00168 2.07744 A6 2.08421 -0.00010 0.00000 0.01482 0.01402 2.09823 A7 1.72063 0.00000 0.00000 0.00954 0.00955 1.73018 A8 1.68060 -0.00009 0.00000 -0.02456 -0.02452 1.65608 A9 2.02722 0.00009 0.00000 -0.00187 -0.00171 2.02551 A10 1.67367 0.00004 0.00000 0.01670 0.01692 1.69058 A11 2.07738 -0.00001 0.00000 -0.00092 -0.00090 2.07648 A12 2.12401 -0.00015 0.00000 -0.01031 -0.01104 2.11297 A13 1.75184 -0.00003 0.00000 -0.00870 -0.00862 1.74322 A14 1.61082 0.00003 0.00000 0.02162 0.02150 1.63231 A15 2.02230 0.00014 0.00000 0.00005 0.00023 2.02253 A16 2.07464 0.00009 0.00000 -0.00351 -0.00374 2.07090 A17 2.09013 -0.00006 0.00000 -0.00027 -0.00014 2.08999 A18 2.09226 -0.00003 0.00000 0.00240 0.00250 2.09476 A19 1.58237 -0.00011 0.00000 -0.02607 -0.02585 1.55652 A20 1.88848 -0.00005 0.00000 -0.01458 -0.01503 1.87345 A21 1.76196 0.00020 0.00000 0.01442 0.01473 1.77669 A22 2.21010 -0.00004 0.00000 0.00819 0.00773 2.21783 A23 2.02769 -0.00004 0.00000 0.00306 0.00302 2.03071 A24 1.89591 0.00006 0.00000 0.00573 0.00573 1.90164 A25 1.84595 -0.00011 0.00000 0.01724 0.01682 1.86276 A26 1.51200 0.00001 0.00000 0.02363 0.02387 1.53587 A27 1.79917 0.00046 0.00000 -0.00497 -0.00470 1.79446 A28 2.23102 0.00015 0.00000 -0.00639 -0.00694 2.22407 A29 1.90722 -0.00030 0.00000 -0.00580 -0.00589 1.90133 A30 2.04054 0.00001 0.00000 -0.00644 -0.00662 2.03392 A31 1.91750 0.00008 0.00000 0.00260 0.00304 1.92054 A32 1.89760 0.00004 0.00000 -0.00789 -0.00745 1.89015 A33 1.96419 0.00010 0.00000 0.00546 0.00405 1.96824 A34 1.83222 0.00011 0.00000 0.00469 0.00448 1.83670 A35 1.93980 -0.00013 0.00000 -0.00294 -0.00258 1.93721 A36 1.90739 -0.00021 0.00000 -0.00221 -0.00173 1.90566 A37 1.96601 0.00017 0.00000 0.00478 0.00335 1.96936 A38 1.93119 0.00004 0.00000 -0.00572 -0.00523 1.92596 A39 1.87623 0.00004 0.00000 0.00535 0.00574 1.88197 A40 1.93621 -0.00012 0.00000 -0.00059 -0.00020 1.93601 A41 1.90581 -0.00024 0.00000 -0.00159 -0.00115 1.90466 A42 1.84310 0.00010 0.00000 -0.00245 -0.00266 1.84044 A43 1.85226 -0.00080 0.00000 -0.00544 -0.00558 1.84669 A44 1.83994 0.00106 0.00000 0.00775 0.00763 1.84757 A45 1.87198 0.00008 0.00000 0.00079 0.00076 1.87274 A46 1.92069 0.00048 0.00000 -0.00234 -0.00232 1.91836 A47 1.92005 -0.00018 0.00000 -0.00750 -0.00752 1.91253 A48 1.92054 -0.00104 0.00000 -0.00349 -0.00347 1.91707 A49 1.90075 0.00053 0.00000 0.01126 0.01126 1.91201 A50 1.92890 0.00013 0.00000 0.00136 0.00134 1.93024 D1 -1.17232 -0.00007 0.00000 0.01148 0.01154 -1.16077 D2 -3.00248 -0.00007 0.00000 0.00977 0.00968 -2.99279 D3 0.61300 -0.00022 0.00000 -0.02343 -0.02372 0.58927 D4 1.71665 0.00001 0.00000 0.01626 0.01639 1.73303 D5 -0.11352 0.00001 0.00000 0.01455 0.01453 -0.09899 D6 -2.78123 -0.00013 0.00000 -0.01865 -0.01888 -2.80010 D7 0.01553 0.00003 0.00000 -0.00426 -0.00426 0.01127 D8 2.91324 0.00003 0.00000 -0.01022 -0.01015 2.90309 D9 -2.87504 -0.00006 0.00000 -0.00860 -0.00868 -2.88372 D10 0.02267 -0.00006 0.00000 -0.01456 -0.01457 0.00810 D11 -3.09111 -0.00003 0.00000 0.02681 0.02696 -3.06414 D12 0.93726 0.00007 0.00000 0.03332 0.03312 0.97038 D13 -1.05174 -0.00007 0.00000 0.02573 0.02572 -1.02601 D14 -0.97604 0.00003 0.00000 0.02667 0.02686 -0.94918 D15 3.05233 0.00013 0.00000 0.03318 0.03301 3.08534 D16 1.06333 -0.00002 0.00000 0.02559 0.02562 1.08895 D17 1.07848 0.00010 0.00000 0.02107 0.02137 1.09984 D18 -1.17634 0.00020 0.00000 0.02758 0.02752 -1.14882 D19 3.11785 0.00006 0.00000 0.02000 0.02013 3.13798 D20 -0.68220 0.00022 0.00000 0.08137 0.08140 -0.60080 D21 -2.86069 0.00022 0.00000 0.08298 0.08319 -2.77749 D22 1.41806 0.00006 0.00000 0.08588 0.08589 1.50395 D23 1.12641 0.00012 0.00000 0.05086 0.05061 1.17702 D24 -1.05207 0.00011 0.00000 0.05247 0.05240 -0.99967 D25 -3.05652 -0.00005 0.00000 0.05537 0.05510 -3.00142 D26 2.92050 0.00009 0.00000 0.04830 0.04822 2.96871 D27 0.74201 0.00008 0.00000 0.04991 0.05001 0.79202 D28 -1.26243 -0.00008 0.00000 0.05281 0.05270 -1.20973 D29 1.13336 0.00007 0.00000 0.01132 0.01121 1.14456 D30 -1.76404 0.00008 0.00000 0.01768 0.01749 -1.74656 D31 2.97163 0.00006 0.00000 0.01096 0.01108 2.98271 D32 0.07423 0.00007 0.00000 0.01732 0.01736 0.09160 D33 -0.54870 0.00004 0.00000 -0.02315 -0.02285 -0.57154 D34 2.83709 0.00005 0.00000 -0.01680 -0.01656 2.82053 D35 -1.05636 0.00012 0.00000 0.03337 0.03353 -1.02283 D36 2.98506 -0.00002 0.00000 0.03009 0.02997 3.01502 D37 0.94543 -0.00006 0.00000 0.03151 0.03149 0.97692 D38 3.11528 0.00013 0.00000 0.03173 0.03186 -3.13604 D39 0.87351 -0.00002 0.00000 0.02845 0.02830 0.90181 D40 -1.16612 -0.00006 0.00000 0.02987 0.02982 -1.13630 D41 1.07631 -0.00002 0.00000 0.02800 0.02804 1.10435 D42 -1.16546 -0.00017 0.00000 0.02472 0.02448 -1.14098 D43 3.07810 -0.00020 0.00000 0.02615 0.02600 3.10410 D44 2.59136 -0.00001 0.00000 0.08153 0.08132 2.67268 D45 -1.69569 0.00019 0.00000 0.08417 0.08417 -1.61152 D46 0.41992 0.00002 0.00000 0.07946 0.07945 0.49937 D47 0.87453 -0.00006 0.00000 0.04951 0.04954 0.92407 D48 2.87067 0.00014 0.00000 0.05215 0.05239 2.92306 D49 -1.29691 -0.00003 0.00000 0.04744 0.04767 -1.24924 D50 -0.91776 -0.00006 0.00000 0.04831 0.04825 -0.86951 D51 1.07837 0.00014 0.00000 0.05095 0.05110 1.12947 D52 -3.08921 -0.00003 0.00000 0.04625 0.04638 -3.04282 D53 0.07028 -0.00009 0.00000 -0.03957 -0.03957 0.03071 D54 1.78345 -0.00010 0.00000 0.00346 0.00323 1.78669 D55 -1.85589 -0.00043 0.00000 -0.03963 -0.03963 -1.89552 D56 -1.76317 0.00012 0.00000 0.00393 0.00417 -1.75900 D57 -0.05000 0.00010 0.00000 0.04696 0.04697 -0.00303 D58 2.59385 -0.00022 0.00000 0.00387 0.00411 2.59796 D59 1.96882 0.00014 0.00000 -0.02714 -0.02708 1.94173 D60 -2.60119 0.00013 0.00000 0.01590 0.01572 -2.58547 D61 0.04265 -0.00020 0.00000 -0.02719 -0.02714 0.01551 D62 2.14176 -0.00021 0.00000 0.00883 0.00861 2.15038 D63 -2.46214 -0.00024 0.00000 -0.01273 -0.01258 -2.47472 D64 0.15838 -0.00026 0.00000 0.01650 0.01657 0.17495 D65 -2.17970 0.00005 0.00000 0.00826 0.00858 -2.17112 D66 -0.22258 0.00002 0.00000 0.02311 0.02304 -0.19955 D67 2.48234 -0.00020 0.00000 -0.01469 -0.01470 2.46764 D68 0.16712 -0.00014 0.00000 -0.10086 -0.10091 0.06621 D69 2.34286 -0.00005 0.00000 -0.10527 -0.10545 2.23741 D70 -1.91604 -0.00014 0.00000 -0.10953 -0.10948 -2.02552 D71 -1.99199 -0.00023 0.00000 -0.10609 -0.10595 -2.09794 D72 0.18375 -0.00014 0.00000 -0.11050 -0.11050 0.07326 D73 2.20804 -0.00023 0.00000 -0.11476 -0.11452 2.09352 D74 2.27712 -0.00017 0.00000 -0.10879 -0.10889 2.16823 D75 -1.83032 -0.00008 0.00000 -0.11321 -0.11343 -1.94376 D76 0.19396 -0.00017 0.00000 -0.11746 -0.11746 0.07651 D77 -0.29442 0.00026 0.00000 -0.00238 -0.00241 -0.29683 D78 1.79455 -0.00068 0.00000 -0.00743 -0.00745 1.78710 D79 -2.35927 -0.00032 0.00000 -0.01220 -0.01219 -2.37146 D80 0.31874 -0.00018 0.00000 -0.01240 -0.01237 0.30637 D81 -1.77034 -0.00021 0.00000 -0.00808 -0.00807 -1.77840 D82 2.39606 -0.00006 0.00000 -0.01473 -0.01473 2.38133 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.177338 0.001800 NO RMS Displacement 0.037093 0.001200 NO Predicted change in Energy=-2.652215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772181 -0.700542 1.527522 2 6 0 1.090268 -1.362553 0.355401 3 6 0 1.125990 1.370070 0.360358 4 6 0 0.797863 0.710488 1.530443 5 1 0 0.292454 -1.233510 2.344518 6 1 0 0.344237 1.256533 2.353764 7 6 0 -0.709791 -0.678076 -0.881920 8 1 0 -0.375951 -1.313812 -1.690716 9 6 0 -0.723526 0.705464 -0.859596 10 1 0 -0.401923 1.378577 -1.642270 11 1 0 1.003197 2.451033 0.311904 12 1 0 0.939243 -2.439409 0.299106 13 6 0 2.107799 0.771327 -0.625373 14 1 0 1.896178 1.139905 -1.638489 15 1 0 3.111375 1.148273 -0.384769 16 6 0 2.123768 -0.785257 -0.590047 17 1 0 1.994295 -1.201735 -1.597727 18 1 0 3.113162 -1.127711 -0.256701 19 8 0 -1.776346 -1.153859 -0.120738 20 8 0 -1.785144 1.133828 -0.068682 21 6 0 -2.579094 -0.018869 0.172722 22 1 0 -3.467316 -0.006432 -0.483643 23 1 0 -2.878183 -0.043537 1.224268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383223 0.000000 3 C 2.403099 2.732861 0.000000 4 C 1.411267 2.400776 1.382683 0.000000 5 H 1.087049 2.147033 3.377913 2.167322 0.000000 6 H 2.167015 3.377814 2.144223 1.087105 2.490598 7 C 2.828809 2.289036 3.017988 3.165537 3.423873 8 H 3.471507 2.517691 3.696749 3.981393 4.091005 9 C 3.148385 3.007118 2.313157 2.833184 3.880487 10 H 3.968481 3.705552 2.518951 3.457158 4.816600 11 H 3.385782 3.814828 1.088994 2.134595 4.267614 12 H 2.135550 1.088851 3.814545 3.384971 2.460943 13 C 2.930056 2.559439 1.514631 2.523326 4.016852 14 H 3.830697 3.299603 2.154427 3.381246 4.906055 15 H 3.542146 3.307109 2.132173 3.035133 4.590012 16 C 2.513576 1.515013 2.558177 2.914062 3.488025 17 H 3.392925 2.158202 3.346974 3.856617 4.294016 18 H 2.974242 2.126480 3.250927 3.454486 3.838480 19 O 3.068754 2.913372 3.876238 3.581723 3.219280 20 O 3.528838 3.831418 2.952048 3.067302 3.967901 21 C 3.678479 3.911915 3.961314 3.712035 3.799716 22 H 4.743408 4.828523 4.868835 4.770982 4.862107 23 H 3.721395 4.271222 4.333362 3.765051 3.567062 6 7 8 9 10 6 H 0.000000 7 C 3.914504 0.000000 8 H 4.845942 1.081554 0.000000 9 C 3.430667 1.383789 2.211119 0.000000 10 H 4.066932 2.214213 2.692950 1.081244 0.000000 11 H 2.455656 3.761764 4.481807 2.720477 2.635019 12 H 4.270320 2.686341 2.637440 3.741339 4.488283 13 C 3.495830 3.178899 3.413470 2.841760 2.775165 14 H 4.284881 3.266270 3.344551 2.767356 2.310465 15 H 3.894654 4.264272 4.464169 3.889473 3.738665 16 C 4.000208 2.850568 2.781985 3.225212 3.488334 17 H 4.937616 2.845818 2.374716 3.401294 3.521627 18 H 4.490667 3.899748 3.776895 4.294670 4.533995 19 O 4.053397 1.394025 2.109862 2.260846 3.258425 20 O 3.227625 2.258482 3.256956 1.391429 2.109356 21 C 3.863866 2.245244 3.162771 2.243540 3.160242 22 H 4.916696 2.865951 3.566904 2.859462 3.557710 23 H 3.653756 3.088785 4.046219 3.089666 4.046148 11 12 13 14 15 11 H 0.000000 12 H 4.890877 0.000000 13 C 2.218117 3.539634 0.000000 14 H 2.514061 4.181087 1.098653 0.000000 15 H 2.574286 4.249389 1.098701 1.746021 0.000000 16 C 3.541578 2.220340 1.557067 2.203923 2.180836 17 H 4.239302 2.498589 2.202574 2.344049 2.870831 18 H 4.193170 2.599115 2.180142 2.921039 2.279585 19 O 4.572558 3.033698 4.364353 4.588284 5.409190 20 O 3.107205 4.508390 3.949218 4.002058 4.906732 21 C 4.353458 4.272433 4.819578 4.965008 5.835619 22 H 5.163092 5.094098 5.630889 5.604893 6.679992 23 H 4.703232 4.600963 5.380073 5.691259 6.315395 16 17 18 19 20 16 C 0.000000 17 H 1.098014 0.000000 18 H 1.098769 1.748054 0.000000 19 O 3.945505 4.049879 4.891467 0.000000 20 O 4.385694 4.698617 5.398455 2.288297 0.000000 21 C 4.825566 5.044755 5.815128 1.420820 1.420332 22 H 5.646071 5.700801 6.679181 2.075493 2.074148 23 H 5.372281 5.748575 6.266172 2.062984 2.062193 21 22 23 21 C 0.000000 22 H 1.104495 0.000000 23 H 1.093531 1.807046 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797220 0.676454 1.478233 2 6 0 -1.077963 1.361877 0.310035 3 6 0 -1.128558 -1.370111 0.263051 4 6 0 -0.830589 -0.734212 1.454126 5 1 0 -0.338265 1.191387 2.318400 6 1 0 -0.403730 -1.298050 2.279762 7 6 0 0.753142 0.689713 -0.887853 8 1 0 0.446085 1.342247 -1.693876 9 6 0 0.758764 -0.694061 -0.890928 10 1 0 0.456126 -1.350684 -1.694885 11 1 0 -1.010261 -2.450704 0.197994 12 1 0 -0.919574 2.438675 0.278157 13 6 0 -2.078430 -0.747454 -0.739021 14 1 0 -1.839816 -1.098503 -1.752364 15 1 0 -3.090517 -1.122823 -0.534274 16 6 0 -2.087007 0.808280 -0.675168 17 1 0 -1.926424 1.242525 -1.670799 18 1 0 -3.083696 1.150378 -0.363923 19 8 0 1.799966 1.145024 -0.087755 20 8 0 1.794921 -1.143247 -0.078104 21 6 0 2.587826 0.000067 0.207338 22 1 0 3.494438 -0.005509 -0.423482 23 1 0 2.856745 0.003535 1.267282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539512 0.9988914 0.9272810 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 649.1449326151 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011571 0.000414 -0.004683 Ang= 1.43 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) = -500.490554602 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025287 -0.000093206 -0.000035668 2 6 0.000019120 0.000069049 -0.000009496 3 6 -0.000094474 -0.000085750 0.000035915 4 6 0.000044608 0.000121007 -0.000054258 5 1 0.000004273 -0.000001544 -0.000005381 6 1 -0.000000170 0.000011061 -0.000001172 7 6 0.000001167 0.000151625 -0.000005259 8 1 -0.000021154 0.000008619 -0.000020576 9 6 0.000162027 -0.000280476 -0.000158556 10 1 0.000070770 -0.000034255 -0.000002168 11 1 -0.000056946 -0.000012856 -0.000034376 12 1 0.000050092 -0.000004401 0.000024978 13 6 -0.000071430 0.000131984 0.000005069 14 1 0.000096113 0.000067141 0.000011183 15 1 -0.000028580 0.000001455 0.000078815 16 6 0.000009396 -0.000126458 0.000086313 17 1 -0.000108951 0.000012694 0.000017780 18 1 0.000009762 -0.000086573 -0.000111962 19 8 -0.000147316 0.000371356 0.000045637 20 8 0.000079860 0.000261314 0.000135303 21 6 -0.000010986 -0.000414663 -0.000036782 22 1 -0.000029210 -0.000112855 0.000015318 23 1 -0.000003259 0.000045735 0.000019344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414663 RMS 0.000105289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318605 RMS 0.000052984 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 --- -0.03883 0.00052 0.00340 0.00457 0.00534 Eigenvalues --- 0.01343 0.01458 0.01501 0.01621 0.02310 Eigenvalues --- 0.02428 0.02543 0.02868 0.03169 0.03546 Eigenvalues --- 0.03650 0.04083 0.04360 0.04697 0.05174 Eigenvalues --- 0.05201 0.05473 0.07058 0.07231 0.07505 Eigenvalues --- 0.07513 0.07951 0.08547 0.09158 0.09639 Eigenvalues --- 0.10044 0.10299 0.10668 0.11103 0.11811 Eigenvalues --- 0.11869 0.12667 0.14569 0.18619 0.18986 Eigenvalues --- 0.23789 0.25491 0.25797 0.25882 0.28666 Eigenvalues --- 0.29413 0.29892 0.30416 0.31516 0.31913 Eigenvalues --- 0.31956 0.32774 0.33992 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37711 0.38795 0.39195 Eigenvalues --- 0.41546 0.41594 0.43866 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56896 0.56076 -0.17097 0.17002 -0.15443 D67 R13 D33 D3 D56 1 0.15286 -0.12238 0.11714 -0.11693 0.11321 RFO step: Lambda0=1.649985981D-10 Lambda=-7.81815117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03055798 RMS(Int)= 0.00053540 Iteration 2 RMS(Cart)= 0.00067223 RMS(Int)= 0.00014521 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00004 0.00000 -0.00081 -0.00078 2.61313 R2 2.66691 0.00007 0.00000 0.00086 0.00092 2.66783 R3 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 R4 4.32565 0.00001 0.00000 0.01598 0.01596 4.34161 R5 2.05763 0.00000 0.00000 0.00022 0.00022 2.05785 R6 2.86296 -0.00009 0.00000 -0.00111 -0.00111 2.86185 R7 2.61289 -0.00010 0.00000 -0.00086 -0.00083 2.61206 R8 4.37123 -0.00007 0.00000 -0.01600 -0.01601 4.35523 R9 2.05790 0.00000 0.00000 -0.00022 -0.00022 2.05768 R10 2.86224 -0.00007 0.00000 -0.00048 -0.00049 2.86175 R11 2.05433 0.00001 0.00000 0.00003 0.00003 2.05436 R12 2.04384 0.00000 0.00000 -0.00014 -0.00014 2.04370 R13 2.61498 -0.00021 0.00000 -0.00211 -0.00225 2.61273 R14 2.63433 0.00001 0.00000 -0.00196 -0.00199 2.63234 R15 2.04326 0.00000 0.00000 0.00002 0.00002 2.04328 R16 2.62942 0.00017 0.00000 0.00314 0.00310 2.63252 R17 2.07615 -0.00001 0.00000 -0.00074 -0.00074 2.07542 R18 2.07624 -0.00001 0.00000 0.00009 0.00009 2.07633 R19 2.94243 0.00014 0.00000 0.00236 0.00234 2.94477 R20 2.07495 -0.00001 0.00000 0.00065 0.00065 2.07560 R21 2.07637 0.00000 0.00000 -0.00017 -0.00017 2.07621 R22 2.68496 -0.00032 0.00000 -0.00423 -0.00414 2.68082 R23 2.68404 0.00024 0.00000 0.00375 0.00383 2.68787 R24 2.08719 0.00001 0.00000 0.00010 0.00010 2.08729 R25 2.06647 0.00002 0.00000 0.00033 0.00033 2.06681 A1 2.06700 0.00000 0.00000 0.00173 0.00154 2.06854 A2 2.09868 -0.00001 0.00000 -0.00225 -0.00217 2.09651 A3 2.09057 0.00000 0.00000 -0.00050 -0.00041 2.09015 A4 1.70530 0.00000 0.00000 -0.00516 -0.00507 1.70023 A5 2.07744 -0.00001 0.00000 -0.00137 -0.00135 2.07608 A6 2.09823 0.00002 0.00000 0.00856 0.00831 2.10653 A7 1.73018 0.00002 0.00000 0.00683 0.00690 1.73708 A8 1.65608 -0.00002 0.00000 -0.01204 -0.01218 1.64390 A9 2.02551 -0.00002 0.00000 -0.00265 -0.00247 2.02304 A10 1.69058 0.00002 0.00000 0.00825 0.00832 1.69891 A11 2.07648 0.00000 0.00000 0.00136 0.00140 2.07788 A12 2.11297 0.00002 0.00000 -0.00704 -0.00732 2.10564 A13 1.74322 0.00000 0.00000 -0.00916 -0.00909 1.73414 A14 1.63231 -0.00003 0.00000 0.01084 0.01072 1.64304 A15 2.02253 -0.00001 0.00000 0.00150 0.00169 2.02422 A16 2.07090 -0.00001 0.00000 -0.00173 -0.00191 2.06899 A17 2.08999 0.00001 0.00000 0.00038 0.00047 2.09047 A18 2.09476 0.00000 0.00000 0.00213 0.00222 2.09699 A19 1.55652 0.00000 0.00000 -0.00946 -0.00931 1.54721 A20 1.87345 0.00000 0.00000 -0.00291 -0.00326 1.87019 A21 1.77669 -0.00002 0.00000 0.00990 0.01010 1.78679 A22 2.21783 0.00000 0.00000 0.00198 0.00193 2.21975 A23 2.03071 0.00001 0.00000 0.00144 0.00147 2.03218 A24 1.90164 0.00000 0.00000 -0.00110 -0.00108 1.90056 A25 1.86276 0.00005 0.00000 0.00434 0.00400 1.86676 A26 1.53587 -0.00001 0.00000 0.00754 0.00768 1.54355 A27 1.79446 -0.00007 0.00000 -0.01248 -0.01229 1.78218 A28 2.22407 -0.00001 0.00000 -0.00183 -0.00188 2.22219 A29 1.90133 -0.00001 0.00000 0.00171 0.00174 1.90307 A30 2.03392 0.00003 0.00000 -0.00059 -0.00055 2.03337 A31 1.92054 -0.00002 0.00000 0.00200 0.00226 1.92280 A32 1.89015 -0.00002 0.00000 -0.00478 -0.00454 1.88561 A33 1.96824 0.00000 0.00000 0.00185 0.00104 1.96928 A34 1.83670 -0.00001 0.00000 0.00121 0.00109 1.83779 A35 1.93721 0.00002 0.00000 -0.00045 -0.00024 1.93697 A36 1.90566 0.00003 0.00000 -0.00003 0.00025 1.90591 A37 1.96936 -0.00004 0.00000 -0.00006 -0.00087 1.96849 A38 1.92596 -0.00001 0.00000 -0.00408 -0.00381 1.92214 A39 1.88197 0.00000 0.00000 0.00434 0.00457 1.88655 A40 1.93601 0.00002 0.00000 0.00062 0.00082 1.93683 A41 1.90466 0.00005 0.00000 0.00161 0.00188 1.90654 A42 1.84044 -0.00002 0.00000 -0.00239 -0.00250 1.83793 A43 1.84669 0.00015 0.00000 0.00324 0.00313 1.84982 A44 1.84757 -0.00006 0.00000 -0.00090 -0.00104 1.84653 A45 1.87274 -0.00008 0.00000 -0.00012 -0.00012 1.87262 A46 1.91836 -0.00007 0.00000 -0.00070 -0.00067 1.91769 A47 1.91253 0.00006 0.00000 0.00148 0.00145 1.91398 A48 1.91707 0.00013 0.00000 0.00225 0.00227 1.91934 A49 1.91201 -0.00003 0.00000 -0.00186 -0.00188 1.91013 A50 1.93024 -0.00002 0.00000 -0.00103 -0.00103 1.92921 D1 -1.16077 0.00004 0.00000 0.01049 0.01060 -1.15017 D2 -2.99279 0.00002 0.00000 0.00598 0.00594 -2.98685 D3 0.58927 0.00003 0.00000 -0.00485 -0.00500 0.58428 D4 1.73303 0.00002 0.00000 0.00577 0.00590 1.73893 D5 -0.09899 0.00000 0.00000 0.00126 0.00124 -0.09775 D6 -2.80010 0.00000 0.00000 -0.00957 -0.00970 -2.80981 D7 0.01127 -0.00001 0.00000 -0.01706 -0.01706 -0.00579 D8 2.90309 -0.00002 0.00000 -0.01325 -0.01324 2.88985 D9 -2.88372 0.00001 0.00000 -0.01211 -0.01212 -2.89584 D10 0.00810 0.00000 0.00000 -0.00829 -0.00830 -0.00020 D11 -3.06414 0.00001 0.00000 0.02964 0.02962 -3.03452 D12 0.97038 0.00001 0.00000 0.03188 0.03186 1.00224 D13 -1.02601 0.00002 0.00000 0.02985 0.02986 -0.99615 D14 -0.94918 0.00001 0.00000 0.02856 0.02859 -0.92060 D15 3.08534 0.00001 0.00000 0.03080 0.03083 3.11617 D16 1.08895 0.00002 0.00000 0.02877 0.02883 1.11778 D17 1.09984 -0.00001 0.00000 0.02435 0.02450 1.12434 D18 -1.14882 -0.00001 0.00000 0.02659 0.02674 -1.12208 D19 3.13798 0.00000 0.00000 0.02456 0.02474 -3.12047 D20 -0.60080 0.00001 0.00000 0.05427 0.05426 -0.54654 D21 -2.77749 0.00002 0.00000 0.05664 0.05675 -2.72074 D22 1.50395 0.00005 0.00000 0.05920 0.05919 1.56314 D23 1.17702 0.00001 0.00000 0.04262 0.04245 1.21948 D24 -0.99967 0.00002 0.00000 0.04498 0.04494 -0.95473 D25 -3.00142 0.00004 0.00000 0.04754 0.04739 -2.95403 D26 2.96871 0.00002 0.00000 0.04355 0.04347 3.01218 D27 0.79202 0.00003 0.00000 0.04591 0.04596 0.83797 D28 -1.20973 0.00005 0.00000 0.04847 0.04840 -1.16133 D29 1.14456 -0.00002 0.00000 0.00853 0.00841 1.15298 D30 -1.74656 -0.00002 0.00000 0.00496 0.00484 -1.74172 D31 2.98271 -0.00001 0.00000 0.00313 0.00317 2.98588 D32 0.09160 0.00000 0.00000 -0.00043 -0.00040 0.09119 D33 -0.57154 -0.00001 0.00000 -0.00802 -0.00788 -0.57943 D34 2.82053 0.00000 0.00000 -0.01158 -0.01146 2.80907 D35 -1.02283 0.00002 0.00000 0.03270 0.03271 -0.99012 D36 3.01502 0.00003 0.00000 0.03110 0.03111 3.04614 D37 0.97692 0.00000 0.00000 0.03086 0.03084 1.00776 D38 -3.13604 0.00002 0.00000 0.03126 0.03123 -3.10481 D39 0.90181 0.00002 0.00000 0.02966 0.02963 0.93144 D40 -1.13630 0.00000 0.00000 0.02942 0.02936 -1.10694 D41 1.10435 0.00004 0.00000 0.02870 0.02856 1.13291 D42 -1.14098 0.00004 0.00000 0.02711 0.02696 -1.11402 D43 3.10410 0.00002 0.00000 0.02687 0.02669 3.13078 D44 2.67268 0.00005 0.00000 0.05896 0.05885 2.73153 D45 -1.61152 0.00001 0.00000 0.05882 0.05883 -1.55269 D46 0.49937 0.00004 0.00000 0.05668 0.05668 0.55605 D47 0.92407 0.00004 0.00000 0.04368 0.04371 0.96778 D48 2.92306 0.00000 0.00000 0.04354 0.04369 2.96674 D49 -1.24924 0.00003 0.00000 0.04139 0.04154 -1.20770 D50 -0.86951 0.00005 0.00000 0.04818 0.04814 -0.82137 D51 1.12947 0.00002 0.00000 0.04804 0.04812 1.17759 D52 -3.04282 0.00004 0.00000 0.04590 0.04597 -2.99686 D53 0.03071 -0.00003 0.00000 -0.03765 -0.03766 -0.00695 D54 1.78669 -0.00001 0.00000 -0.02477 -0.02488 1.76181 D55 -1.89552 0.00002 0.00000 -0.02616 -0.02623 -1.92175 D56 -1.75900 -0.00004 0.00000 -0.02344 -0.02333 -1.78233 D57 -0.00303 -0.00001 0.00000 -0.01055 -0.01055 -0.01358 D58 2.59796 0.00002 0.00000 -0.01194 -0.01190 2.58606 D59 1.94173 -0.00006 0.00000 -0.02814 -0.02808 1.91365 D60 -2.58547 -0.00003 0.00000 -0.01526 -0.01530 -2.60078 D61 0.01551 0.00000 0.00000 -0.01665 -0.01665 -0.00114 D62 2.15038 0.00003 0.00000 0.01016 0.00991 2.16029 D63 -2.47472 0.00002 0.00000 0.00481 0.00484 -2.46988 D64 0.17495 0.00003 0.00000 0.00925 0.00930 0.18424 D65 -2.17112 -0.00001 0.00000 0.01809 0.01834 -2.15278 D66 -0.19955 0.00002 0.00000 0.01780 0.01777 -0.18178 D67 2.46764 0.00003 0.00000 0.01604 0.01602 2.48366 D68 0.06621 -0.00003 0.00000 -0.07381 -0.07380 -0.00759 D69 2.23741 -0.00006 0.00000 -0.07876 -0.07885 2.15855 D70 -2.02552 -0.00004 0.00000 -0.08034 -0.08031 -2.10583 D71 -2.09794 -0.00002 0.00000 -0.07747 -0.07737 -2.17531 D72 0.07326 -0.00005 0.00000 -0.08242 -0.08242 -0.00917 D73 2.09352 -0.00003 0.00000 -0.08401 -0.08388 2.00964 D74 2.16823 -0.00003 0.00000 -0.07867 -0.07870 2.08953 D75 -1.94376 -0.00006 0.00000 -0.08362 -0.08375 -2.02751 D76 0.07651 -0.00004 0.00000 -0.08521 -0.08521 -0.00870 D77 -0.29683 -0.00001 0.00000 0.00172 0.00167 -0.29516 D78 1.78710 0.00006 0.00000 0.00396 0.00396 1.79106 D79 -2.37146 0.00003 0.00000 0.00320 0.00319 -2.36828 D80 0.30637 -0.00001 0.00000 -0.01240 -0.01233 0.29403 D81 -1.77840 0.00004 0.00000 -0.01275 -0.01273 -1.79114 D82 2.38133 0.00000 0.00000 -0.01172 -0.01170 2.36963 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.139669 0.001800 NO RMS Displacement 0.030555 0.001200 NO Predicted change in Energy=-4.404714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786041 -0.705802 1.529291 2 6 0 1.107722 -1.365250 0.357193 3 6 0 1.105721 1.367215 0.359273 4 6 0 0.781611 0.705946 1.529004 5 1 0 0.320683 -1.246626 2.349437 6 1 0 0.312760 1.244499 2.348739 7 6 0 -0.715447 -0.695399 -0.869906 8 1 0 -0.390458 -1.353458 -1.664225 9 6 0 -0.715984 0.687174 -0.877867 10 1 0 -0.381390 1.338295 -1.673608 11 1 0 0.964227 2.445486 0.304774 12 1 0 0.973007 -2.444624 0.305610 13 6 0 2.116823 0.781320 -0.603911 14 1 0 1.951578 1.178587 -1.614383 15 1 0 3.113250 1.139782 -0.310859 16 6 0 2.113997 -0.776971 -0.609668 17 1 0 1.938033 -1.166037 -1.621624 18 1 0 3.111335 -1.141804 -0.328044 19 8 0 -1.780209 -1.142401 -0.090899 20 8 0 -1.781136 1.145619 -0.105909 21 6 0 -2.577349 0.000759 0.174175 22 1 0 -3.470683 -0.005536 -0.475392 23 1 0 -2.869398 0.009422 1.228134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382811 0.000000 3 C 2.401778 2.732467 0.000000 4 C 1.411754 2.401946 1.382243 0.000000 5 H 1.087055 2.145352 3.377751 2.167510 0.000000 6 H 2.167756 3.377724 2.145186 1.087119 2.491139 7 C 2.830321 2.297481 3.013621 3.155903 3.426599 8 H 3.464412 2.516111 3.706097 3.976380 4.077574 9 C 3.160834 3.010602 2.304687 2.834815 3.902532 10 H 3.974895 3.694694 2.518917 3.465424 4.833179 11 H 3.385529 3.813797 1.088880 2.134968 4.269249 12 H 2.134445 1.088970 3.814526 3.385175 2.457224 13 C 2.921141 2.559252 1.514372 2.517499 4.007611 14 H 3.846048 3.327208 2.155544 3.387196 4.924769 15 H 3.494029 3.277747 2.128609 3.001642 4.535477 16 C 2.518666 1.514424 2.559883 2.923732 3.491826 17 H 3.386321 2.155184 3.321755 3.842927 4.288548 18 H 3.007787 2.129306 3.284824 3.505769 3.868802 19 O 3.066149 2.930971 3.850898 3.550126 3.221777 20 O 3.562588 3.855442 2.932481 3.071470 4.021095 21 C 3.694314 3.934364 3.932743 3.689913 3.832274 22 H 4.756976 4.848073 4.850215 4.754557 4.888192 23 H 3.736906 4.297179 4.289533 3.729012 3.607158 6 7 8 9 10 6 H 0.000000 7 C 3.896164 0.000000 8 H 4.831954 1.081481 0.000000 9 C 3.432188 1.382596 2.210996 0.000000 10 H 4.082881 2.212113 2.691784 1.081256 0.000000 11 H 2.458572 3.750511 4.488218 2.704332 2.636390 12 H 4.268481 2.700463 2.632476 3.749862 4.479081 13 C 3.491035 3.205185 3.459480 2.847580 2.774084 14 H 4.289103 3.343516 3.449474 2.810664 2.339179 15 H 3.863571 4.282447 4.508195 3.897357 3.756196 16 C 4.010358 2.842557 2.777899 3.197569 3.439953 17 H 4.920974 2.797774 2.336410 3.321351 3.413811 18 H 4.548806 3.890650 3.754029 4.277364 4.490052 19 O 4.003704 1.392975 2.109811 2.258149 3.258146 20 O 3.227922 2.260250 3.256949 1.393068 2.110472 21 C 3.824702 2.245310 3.161662 2.245581 3.166313 22 H 4.883927 2.867556 3.566231 2.868832 3.575658 23 H 3.592673 3.088373 4.045778 3.087358 4.046751 11 12 13 14 15 11 H 0.000000 12 H 4.890117 0.000000 13 C 2.218925 3.541505 0.000000 14 H 2.502610 4.215641 1.098262 0.000000 15 H 2.588854 4.220029 1.098746 1.746471 0.000000 16 C 3.541525 2.218255 1.558305 2.204550 2.182141 17 H 4.207422 2.506051 2.204519 2.344674 2.901042 18 H 4.228377 2.582887 2.182559 2.895500 2.281652 19 O 4.534470 3.071351 4.376156 4.651261 5.403951 20 O 3.065182 4.543621 3.946493 4.026132 4.898680 21 C 4.305404 4.313026 4.821819 5.009730 5.823706 22 H 5.126850 5.128888 5.644102 5.665718 6.684834 23 H 4.635049 4.651609 5.367924 5.717400 6.279991 16 17 18 19 20 16 C 0.000000 17 H 1.098358 0.000000 18 H 1.098681 1.746590 0.000000 19 O 3.945567 4.021069 4.897289 0.000000 20 O 4.372892 4.633936 5.405361 2.288069 0.000000 21 C 4.819543 4.997497 5.823985 1.418630 1.422359 22 H 5.639308 5.649320 6.681002 2.073162 2.077557 23 H 5.369371 5.710886 6.286189 2.062251 2.062747 21 22 23 21 C 0.000000 22 H 1.104547 0.000000 23 H 1.093708 1.806591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815640 0.711570 1.464480 2 6 0 -1.102844 1.366728 0.281075 3 6 0 -1.101447 -1.365711 0.293261 4 6 0 -0.811485 -0.700170 1.469514 5 1 0 -0.374311 1.255368 2.295864 6 1 0 -0.366865 -1.235744 2.304559 7 6 0 0.755230 0.692197 -0.889816 8 1 0 0.453694 1.347357 -1.695697 9 6 0 0.755725 -0.690396 -0.892674 10 1 0 0.444369 -1.344412 -1.695442 11 1 0 -0.958637 -2.444188 0.246881 12 1 0 -0.966467 2.445892 0.229477 13 6 0 -2.083890 -0.783275 -0.701172 14 1 0 -1.889303 -1.184275 -1.704922 15 1 0 -3.088518 -1.140565 -0.436011 16 6 0 -2.080588 0.774984 -0.712574 17 1 0 -1.875086 1.160305 -1.720388 18 1 0 -3.085649 1.140942 -0.461523 19 8 0 1.796890 1.141967 -0.081714 20 8 0 1.797801 -1.146092 -0.088276 21 6 0 2.585727 -0.000282 0.210716 22 1 0 3.497640 0.003540 -0.412519 23 1 0 2.846888 -0.005091 1.272775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527430 0.9993486 0.9278549 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 649.1739305540 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009435 0.000007 -0.002445 Ang= 1.12 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) = -500.490577828 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.000184060 0.000197681 -0.000007655 2 6 0.000177985 -0.000217002 0.000226784 3 6 0.000042282 0.000126125 -0.000194951 4 6 0.000044927 -0.000207346 0.000179370 5 1 -0.000002252 0.000000149 0.000012275 6 1 -0.000032401 -0.000032567 -0.000014834 7 6 -0.000233726 -0.000282538 -0.000124292 8 1 0.000073641 -0.000041625 0.000079942 9 6 -0.000180070 0.000671649 0.000376909 10 1 -0.000180107 0.000029048 -0.000050245 11 1 0.000060803 0.000020282 0.000068985 12 1 -0.000036888 -0.000001913 -0.000045377 13 6 0.000133747 -0.000214025 -0.000078190 14 1 -0.000013430 -0.000076971 -0.000046243 15 1 0.000032512 -0.000066085 0.000027163 16 6 -0.000048255 0.000316619 -0.000137182 17 1 0.000024561 0.000036996 -0.000038040 18 1 0.000018267 0.000099361 0.000039840 19 8 0.000434641 -0.000940245 0.000040027 20 8 -0.000229449 -0.000717284 -0.000300075 21 6 0.000014207 0.001128848 0.000070317 22 1 0.000076870 0.000300985 -0.000057062 23 1 0.000006194 -0.000130141 -0.000027466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128848 RMS 0.000256092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836207 RMS 0.000123873 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 --- -0.03874 0.00064 0.00361 0.00374 0.00558 Eigenvalues --- 0.01343 0.01459 0.01498 0.01620 0.02316 Eigenvalues --- 0.02429 0.02547 0.02855 0.03168 0.03545 Eigenvalues --- 0.03648 0.04084 0.04360 0.04715 0.05165 Eigenvalues --- 0.05203 0.05469 0.06974 0.07238 0.07489 Eigenvalues --- 0.07515 0.07959 0.08547 0.09146 0.09624 Eigenvalues --- 0.10162 0.10342 0.10669 0.11185 0.11811 Eigenvalues --- 0.11870 0.12691 0.14573 0.18647 0.18982 Eigenvalues --- 0.24079 0.25484 0.25833 0.25894 0.28673 Eigenvalues --- 0.29489 0.29894 0.30417 0.31517 0.31914 Eigenvalues --- 0.31945 0.32782 0.34004 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37830 0.38796 0.39239 Eigenvalues --- 0.41546 0.41609 0.43869 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56511 0.56399 -0.17463 0.16693 0.15820 D63 R13 D33 D54 D3 1 -0.15212 -0.12290 0.11810 -0.11547 -0.11514 RFO step: Lambda0=2.268612842D-08 Lambda=-1.74703263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488195 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00006 0.00000 -0.00001 -0.00001 2.61313 R2 2.66783 -0.00013 0.00000 -0.00057 -0.00057 2.66725 R3 2.05424 0.00001 0.00000 0.00005 0.00005 2.05428 R4 4.34161 0.00005 0.00000 0.00593 0.00593 4.34754 R5 2.05785 0.00001 0.00000 -0.00008 -0.00008 2.05777 R6 2.86185 0.00020 0.00000 0.00043 0.00043 2.86228 R7 2.61206 0.00021 0.00000 0.00097 0.00097 2.61303 R8 4.35523 0.00010 0.00000 -0.00533 -0.00533 4.34989 R9 2.05768 0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86175 0.00015 0.00000 0.00048 0.00048 2.86223 R11 2.05436 -0.00001 0.00000 -0.00006 -0.00006 2.05430 R12 2.04370 -0.00001 0.00000 -0.00015 -0.00015 2.04355 R13 2.61273 0.00045 0.00000 0.00147 0.00147 2.61420 R14 2.63234 0.00001 0.00000 -0.00020 -0.00020 2.63214 R15 2.04328 0.00000 0.00000 0.00023 0.00023 2.04351 R16 2.63252 -0.00042 0.00000 -0.00051 -0.00051 2.63201 R17 2.07542 0.00002 0.00000 0.00011 0.00011 2.07553 R18 2.07633 0.00002 0.00000 -0.00003 -0.00003 2.07630 R19 2.94477 -0.00028 0.00000 -0.00125 -0.00124 2.94352 R20 2.07560 0.00002 0.00000 -0.00007 -0.00007 2.07553 R21 2.07621 -0.00001 0.00000 0.00008 0.00008 2.07628 R22 2.68082 0.00084 0.00000 0.00393 0.00393 2.68476 R23 2.68787 -0.00067 0.00000 -0.00364 -0.00364 2.68423 R24 2.08729 -0.00003 0.00000 -0.00009 -0.00009 2.08720 R25 2.06681 -0.00003 0.00000 -0.00019 -0.00019 2.06662 A1 2.06854 0.00000 0.00000 0.00035 0.00034 2.06888 A2 2.09651 0.00001 0.00000 0.00019 0.00019 2.09669 A3 2.09015 0.00001 0.00000 0.00010 0.00010 2.09025 A4 1.70023 -0.00002 0.00000 -0.00126 -0.00126 1.69898 A5 2.07608 0.00002 0.00000 0.00087 0.00087 2.07695 A6 2.10653 -0.00004 0.00000 -0.00061 -0.00061 2.10592 A7 1.73708 -0.00003 0.00000 -0.00099 -0.00098 1.73610 A8 1.64390 0.00002 0.00000 0.00010 0.00009 1.64398 A9 2.02304 0.00003 0.00000 0.00063 0.00063 2.02367 A10 1.69891 -0.00004 0.00000 -0.00037 -0.00037 1.69853 A11 2.07788 0.00000 0.00000 -0.00084 -0.00084 2.07704 A12 2.10564 -0.00004 0.00000 0.00043 0.00042 2.10607 A13 1.73414 -0.00001 0.00000 0.00208 0.00209 1.73622 A14 1.64304 0.00008 0.00000 0.00050 0.00050 1.64353 A15 2.02422 0.00003 0.00000 -0.00046 -0.00046 2.02376 A16 2.06899 0.00003 0.00000 0.00001 0.00001 2.06900 A17 2.09047 -0.00003 0.00000 -0.00023 -0.00023 2.09024 A18 2.09699 0.00000 0.00000 -0.00033 -0.00032 2.09666 A19 1.54721 -0.00002 0.00000 -0.00124 -0.00123 1.54598 A20 1.87019 -0.00001 0.00000 -0.00156 -0.00157 1.86862 A21 1.78679 0.00001 0.00000 -0.00137 -0.00136 1.78543 A22 2.21975 0.00000 0.00000 0.00098 0.00097 2.22073 A23 2.03218 -0.00002 0.00000 0.00013 0.00013 2.03230 A24 1.90056 0.00003 0.00000 0.00110 0.00110 1.90166 A25 1.86676 -0.00009 0.00000 0.00137 0.00136 1.86812 A26 1.54355 0.00005 0.00000 0.00189 0.00189 1.54545 A27 1.78218 0.00011 0.00000 0.00320 0.00321 1.78539 A28 2.22219 0.00001 0.00000 -0.00100 -0.00101 2.22118 A29 1.90307 0.00001 0.00000 -0.00141 -0.00141 1.90165 A30 2.03337 -0.00005 0.00000 -0.00090 -0.00091 2.03245 A31 1.92280 0.00004 0.00000 -0.00002 -0.00002 1.92279 A32 1.88561 0.00003 0.00000 0.00036 0.00036 1.88597 A33 1.96928 -0.00001 0.00000 -0.00007 -0.00008 1.96920 A34 1.83779 0.00003 0.00000 0.00046 0.00046 1.83825 A35 1.93697 -0.00003 0.00000 -0.00030 -0.00030 1.93668 A36 1.90591 -0.00006 0.00000 -0.00038 -0.00037 1.90553 A37 1.96849 0.00009 0.00000 0.00070 0.00069 1.96918 A38 1.92214 0.00002 0.00000 0.00063 0.00063 1.92278 A39 1.88655 -0.00001 0.00000 -0.00060 -0.00059 1.88595 A40 1.93683 -0.00005 0.00000 -0.00020 -0.00020 1.93663 A41 1.90654 -0.00009 0.00000 -0.00096 -0.00096 1.90558 A42 1.83793 0.00004 0.00000 0.00037 0.00036 1.83830 A43 1.84982 -0.00040 0.00000 -0.00215 -0.00215 1.84767 A44 1.84653 0.00019 0.00000 0.00131 0.00131 1.84784 A45 1.87262 0.00017 0.00000 0.00015 0.00015 1.87277 A46 1.91769 0.00020 0.00000 0.00023 0.00023 1.91792 A47 1.91398 -0.00016 0.00000 -0.00181 -0.00181 1.91217 A48 1.91934 -0.00035 0.00000 -0.00150 -0.00150 1.91783 A49 1.91013 0.00009 0.00000 0.00225 0.00226 1.91239 A50 1.92921 0.00005 0.00000 0.00067 0.00067 1.92988 D1 -1.15017 -0.00009 0.00000 -0.00213 -0.00213 -1.15230 D2 -2.98685 -0.00004 0.00000 -0.00045 -0.00045 -2.98730 D3 0.58428 -0.00009 0.00000 -0.00294 -0.00294 0.58133 D4 1.73893 -0.00003 0.00000 0.00069 0.00069 1.73962 D5 -0.09775 0.00002 0.00000 0.00237 0.00237 -0.09538 D6 -2.80981 -0.00003 0.00000 -0.00012 -0.00013 -2.80993 D7 -0.00579 0.00003 0.00000 0.00556 0.00556 -0.00024 D8 2.88985 0.00004 0.00000 0.00308 0.00308 2.89292 D9 -2.89584 -0.00003 0.00000 0.00274 0.00274 -2.89310 D10 -0.00020 -0.00002 0.00000 0.00026 0.00026 0.00006 D11 -3.03452 0.00000 0.00000 -0.00559 -0.00558 -3.04011 D12 1.00224 0.00001 0.00000 -0.00583 -0.00582 0.99642 D13 -0.99615 -0.00002 0.00000 -0.00586 -0.00586 -1.00200 D14 -0.92060 0.00001 0.00000 -0.00527 -0.00527 -0.92587 D15 3.11617 0.00002 0.00000 -0.00551 -0.00551 3.11066 D16 1.11778 -0.00001 0.00000 -0.00554 -0.00554 1.11224 D17 1.12434 0.00004 0.00000 -0.00477 -0.00477 1.11957 D18 -1.12208 0.00005 0.00000 -0.00502 -0.00501 -1.12709 D19 -3.12047 0.00002 0.00000 -0.00504 -0.00504 -3.12551 D20 -0.54654 0.00005 0.00000 -0.00439 -0.00439 -0.55092 D21 -2.72074 0.00003 0.00000 -0.00512 -0.00512 -2.72587 D22 1.56314 -0.00002 0.00000 -0.00556 -0.00556 1.55758 D23 1.21948 0.00003 0.00000 -0.00593 -0.00593 1.21355 D24 -0.95473 0.00001 0.00000 -0.00666 -0.00666 -0.96139 D25 -2.95403 -0.00004 0.00000 -0.00710 -0.00710 -2.96113 D26 3.01218 0.00000 0.00000 -0.00688 -0.00688 3.00530 D27 0.83797 -0.00002 0.00000 -0.00761 -0.00761 0.83036 D28 -1.16133 -0.00007 0.00000 -0.00805 -0.00805 -1.16938 D29 1.15298 0.00007 0.00000 -0.00090 -0.00090 1.15207 D30 -1.74172 0.00006 0.00000 0.00157 0.00157 -1.74015 D31 2.98588 0.00003 0.00000 0.00109 0.00109 2.98697 D32 0.09119 0.00003 0.00000 0.00356 0.00356 0.09475 D33 -0.57943 0.00001 0.00000 -0.00136 -0.00136 -0.58078 D34 2.80907 0.00000 0.00000 0.00112 0.00112 2.81019 D35 -0.99012 -0.00002 0.00000 -0.00624 -0.00624 -0.99636 D36 3.04614 -0.00003 0.00000 -0.00615 -0.00615 3.03998 D37 1.00776 0.00000 0.00000 -0.00591 -0.00591 1.00185 D38 -3.10481 0.00000 0.00000 -0.00579 -0.00579 -3.11060 D39 0.93144 -0.00001 0.00000 -0.00570 -0.00570 0.92574 D40 -1.10694 0.00002 0.00000 -0.00545 -0.00545 -1.11239 D41 1.13291 -0.00005 0.00000 -0.00577 -0.00578 1.12713 D42 -1.11402 -0.00006 0.00000 -0.00568 -0.00569 -1.11971 D43 3.13078 -0.00003 0.00000 -0.00544 -0.00544 3.12534 D44 2.73153 -0.00004 0.00000 -0.00630 -0.00630 2.72523 D45 -1.55269 0.00003 0.00000 -0.00557 -0.00557 -1.55826 D46 0.55605 -0.00003 0.00000 -0.00584 -0.00584 0.55021 D47 0.96778 -0.00003 0.00000 -0.00625 -0.00625 0.96153 D48 2.96674 0.00004 0.00000 -0.00552 -0.00551 2.96123 D49 -1.20770 -0.00002 0.00000 -0.00579 -0.00579 -1.21349 D50 -0.82137 -0.00007 0.00000 -0.00877 -0.00877 -0.83015 D51 1.17759 0.00000 0.00000 -0.00804 -0.00804 1.16955 D52 -2.99686 -0.00006 0.00000 -0.00831 -0.00831 -3.00517 D53 -0.00695 0.00004 0.00000 0.00694 0.00694 -0.00001 D54 1.76181 0.00003 0.00000 0.01015 0.01015 1.77196 D55 -1.92175 -0.00005 0.00000 0.00324 0.00324 -1.91851 D56 -1.78233 0.00007 0.00000 0.00945 0.00945 -1.77288 D57 -0.01358 0.00006 0.00000 0.01266 0.01266 -0.00092 D58 2.58606 -0.00002 0.00000 0.00575 0.00575 2.59181 D59 1.91365 0.00006 0.00000 0.00512 0.00512 1.91878 D60 -2.60078 0.00005 0.00000 0.00834 0.00833 -2.59245 D61 -0.00114 -0.00003 0.00000 0.00142 0.00142 0.00028 D62 2.16029 -0.00005 0.00000 -0.00174 -0.00175 2.15854 D63 -2.46988 -0.00007 0.00000 -0.00383 -0.00383 -2.47372 D64 0.18424 -0.00006 0.00000 0.00023 0.00023 0.18447 D65 -2.15278 0.00002 0.00000 -0.00567 -0.00566 -2.15845 D66 -0.18178 -0.00003 0.00000 -0.00318 -0.00318 -0.18496 D67 2.48366 -0.00008 0.00000 -0.00926 -0.00926 2.47440 D68 -0.00759 -0.00002 0.00000 0.00796 0.00797 0.00037 D69 2.15855 0.00004 0.00000 0.00917 0.00917 2.16772 D70 -2.10583 0.00000 0.00000 0.00893 0.00893 -2.09690 D71 -2.17531 -0.00005 0.00000 0.00828 0.00828 -2.16704 D72 -0.00917 0.00001 0.00000 0.00948 0.00948 0.00031 D73 2.00964 -0.00003 0.00000 0.00924 0.00924 2.01888 D74 2.08953 -0.00003 0.00000 0.00811 0.00811 2.09764 D75 -2.02751 0.00003 0.00000 0.00931 0.00931 -2.01819 D76 -0.00870 -0.00001 0.00000 0.00907 0.00907 0.00037 D77 -0.29516 0.00002 0.00000 -0.00218 -0.00218 -0.29734 D78 1.79106 -0.00019 0.00000 -0.00377 -0.00377 1.78729 D79 -2.36828 -0.00010 0.00000 -0.00396 -0.00396 -2.37224 D80 0.29403 0.00004 0.00000 0.00349 0.00350 0.29753 D81 -1.79114 -0.00011 0.00000 0.00398 0.00398 -1.78716 D82 2.36963 0.00000 0.00000 0.00265 0.00266 2.37228 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.019035 0.001800 NO RMS Displacement 0.004881 0.001200 NO Predicted change in Energy=-8.750785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784656 -0.704869 1.529513 2 6 0 1.107639 -1.365835 0.358633 3 6 0 1.107430 1.366989 0.357917 4 6 0 0.784421 0.706581 1.529044 5 1 0 0.317694 -1.244308 2.349693 6 1 0 0.317322 1.246401 2.348904 7 6 0 -0.715908 -0.692438 -0.871838 8 1 0 -0.387080 -1.347111 -1.667263 9 6 0 -0.716649 0.690935 -0.872638 10 1 0 -0.387913 1.345415 -1.668229 11 1 0 0.969644 2.445856 0.304868 12 1 0 0.970488 -2.444827 0.306410 13 6 0 2.115558 0.779232 -0.607649 14 1 0 1.944576 1.171749 -1.619087 15 1 0 3.112724 1.140518 -0.320702 16 6 0 2.115896 -0.778414 -0.607041 17 1 0 1.945398 -1.171751 -1.618243 18 1 0 3.113089 -1.139084 -0.319449 19 8 0 -1.780663 -1.145046 -0.096256 20 8 0 -1.781621 1.143271 -0.097320 21 6 0 -2.578573 -0.000922 0.173453 22 1 0 -3.469218 -0.001494 -0.479742 23 1 0 -2.874173 -0.000651 1.226355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382807 0.000000 3 C 2.401960 2.732824 0.000000 4 C 1.411450 2.401925 1.382755 0.000000 5 H 1.087080 2.145484 3.377828 2.167318 0.000000 6 H 2.167316 3.377804 2.145423 1.087087 2.490709 7 C 2.831665 2.300618 3.012988 3.157923 3.427995 8 H 3.464796 2.517695 3.701520 3.975732 4.079609 9 C 3.157928 3.012366 2.301864 2.832231 3.898518 10 H 3.975441 3.700773 2.518289 3.464828 4.832002 11 H 3.385416 3.814567 1.088923 2.134945 4.268917 12 H 2.134940 1.088927 3.814622 3.385384 2.458127 13 C 2.922553 2.559475 1.514628 2.518464 4.009102 14 H 3.844579 3.324330 2.155801 3.387192 4.922934 15 H 3.499807 3.280803 2.129089 3.005139 4.542091 16 C 2.518426 1.514652 2.559473 2.922481 3.491828 17 H 3.387280 2.155817 3.324545 3.844661 4.289429 18 H 3.004796 2.129093 3.280533 3.499443 3.866473 19 O 3.068834 2.932228 3.854565 3.556653 3.224224 20 O 3.556400 3.853742 2.933242 3.069256 4.011923 21 C 3.694015 3.935154 3.935966 3.694309 3.830195 22 H 4.756814 4.848909 4.849755 4.757104 4.887841 23 H 3.738296 4.297848 4.298579 3.738597 3.605078 6 7 8 9 10 6 H 0.000000 7 C 3.898697 0.000000 8 H 4.832400 1.081400 0.000000 9 C 3.428698 1.383374 2.212165 0.000000 10 H 4.079769 2.212389 2.692526 1.081378 0.000000 11 H 2.458109 3.751615 4.485153 2.703673 2.635723 12 H 4.268908 2.702418 2.635025 3.750944 4.484461 13 C 3.491863 3.202000 3.450697 2.845946 2.777185 14 H 4.289345 3.333429 3.432724 2.805438 2.339461 15 H 3.866818 4.280409 4.500017 3.894978 3.756630 16 C 4.009035 2.845456 2.777116 3.202005 3.450482 17 H 4.923043 2.805247 2.339575 3.333470 3.432632 18 H 4.541691 3.894334 3.756469 4.280406 4.499884 19 O 4.012402 1.392870 2.109732 2.259584 3.257799 20 O 3.224936 2.259524 3.257524 1.392800 2.109749 21 C 3.830745 2.245073 3.162768 2.244936 3.162817 22 H 4.888391 2.865634 3.566576 2.865391 3.566667 23 H 3.605675 3.088542 4.046185 3.088523 4.046233 11 12 13 14 15 11 H 0.000000 12 H 4.890683 0.000000 13 C 2.218882 3.541362 0.000000 14 H 2.505083 4.211414 1.098321 0.000000 15 H 2.586124 4.223404 1.098729 1.746811 0.000000 16 C 3.541382 2.218848 1.557646 2.203797 2.181274 17 H 4.211595 2.505087 2.203767 2.343500 2.897041 18 H 4.223260 2.586001 2.181299 2.897315 2.279603 19 O 4.540888 3.069268 4.375490 4.643701 5.405499 20 O 3.070496 4.539994 3.947273 4.025062 4.899441 21 C 4.312057 4.311170 4.822201 5.004721 5.825628 22 H 5.129194 5.128245 5.640533 5.655419 6.682174 23 H 4.648598 4.647764 5.373007 5.717639 6.287972 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098721 1.746836 0.000000 19 O 3.946960 4.025009 4.898843 0.000000 20 O 4.375309 4.643620 5.405245 2.288317 0.000000 21 C 4.822002 5.004731 5.825237 1.420712 1.420432 22 H 5.640328 5.655418 6.681809 2.075088 2.074781 23 H 5.372806 5.717647 6.287515 2.062693 2.062606 21 22 23 21 C 0.000000 22 H 1.104497 0.000000 23 H 1.093609 1.806889 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813754 0.705402 1.467024 2 6 0 -1.102352 1.366331 0.287177 3 6 0 -1.103425 -1.366493 0.286874 4 6 0 -0.814179 -0.706048 1.466773 5 1 0 -0.370502 1.244754 2.300313 6 1 0 -0.371294 -1.245955 2.299906 7 6 0 0.755769 0.691874 -0.889826 8 1 0 0.450445 1.346572 -1.694544 9 6 0 0.755873 -0.691500 -0.890398 10 1 0 0.450021 -1.345954 -1.695086 11 1 0 -0.964674 -2.445433 0.238001 12 1 0 -0.963230 2.445250 0.238792 13 6 0 -2.082865 -0.778417 -0.707591 14 1 0 -1.882829 -1.171178 -1.713590 15 1 0 -3.088101 -1.139185 -0.449611 16 6 0 -2.082478 0.779229 -0.707225 17 1 0 -1.882558 1.172322 -1.713119 18 1 0 -3.087415 1.140418 -0.448707 19 8 0 1.797815 1.144104 -0.083778 20 8 0 1.797712 -1.144213 -0.084475 21 6 0 2.587028 -0.000353 0.209113 22 1 0 3.496229 -0.000307 -0.417996 23 1 0 2.851988 -0.000593 1.270139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530636 0.9989114 0.9273587 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 649.1152718276 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001447 0.000019 0.000126 Ang= -0.17 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) = -500.490586375 A.U. after 9 cycles NFock= 9 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 -0.000007422 -0.000008688 -0.000018796 2 6 0.000015405 0.000006601 0.000023709 3 6 -0.000003456 -0.000012856 0.000003657 4 6 -0.000005748 0.000009229 -0.000008954 5 1 0.000000355 0.000000193 0.000000252 6 1 -0.000001085 -0.000001395 -0.000001339 7 6 -0.000056870 0.000012058 -0.000014654 8 1 0.000002468 0.000000852 -0.000000789 9 6 -0.000038873 -0.000027977 0.000024643 10 1 -0.000010855 -0.000006739 -0.000006631 11 1 0.000006546 0.000000847 0.000004050 12 1 -0.000000231 0.000000037 0.000000474 13 6 0.000003607 0.000011435 0.000004917 14 1 -0.000000588 0.000002437 -0.000000410 15 1 -0.000003239 0.000006004 -0.000005299 16 6 -0.000007817 -0.000007838 -0.000001002 17 1 0.000000682 -0.000003630 0.000000629 18 1 -0.000002483 -0.000004777 -0.000003580 19 8 0.000011331 0.000062302 0.000027043 20 8 0.000084027 0.000072171 0.000025306 21 6 0.000015918 -0.000100288 -0.000056358 22 1 -0.000006926 -0.000016766 0.000003867 23 1 0.000005253 0.000006790 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100288 RMS 0.000024220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072051 RMS 0.000011580 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 --- -0.03853 0.00042 0.00335 0.00402 0.00545 Eigenvalues --- 0.01342 0.01460 0.01496 0.01619 0.02318 Eigenvalues --- 0.02421 0.02547 0.02830 0.03163 0.03537 Eigenvalues --- 0.03643 0.04084 0.04359 0.04712 0.05150 Eigenvalues --- 0.05203 0.05471 0.06782 0.07237 0.07471 Eigenvalues --- 0.07515 0.07962 0.08547 0.09117 0.09619 Eigenvalues --- 0.10225 0.10366 0.10669 0.11221 0.11812 Eigenvalues --- 0.11870 0.12693 0.14572 0.18651 0.18975 Eigenvalues --- 0.24166 0.25486 0.25825 0.25894 0.28670 Eigenvalues --- 0.29493 0.29894 0.30417 0.31517 0.31913 Eigenvalues --- 0.31943 0.32787 0.34004 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37833 0.38796 0.39240 Eigenvalues --- 0.41547 0.41605 0.43868 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56749 0.56150 -0.17323 0.16953 0.15501 D63 R13 D33 D3 D54 1 -0.15260 -0.12277 0.11669 -0.11572 -0.11390 RFO step: Lambda0=3.565802240D-09 Lambda=-3.08496983D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074358 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00002 0.00000 -0.00008 -0.00008 2.61305 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66725 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34754 0.00000 0.00000 0.00083 0.00083 4.34837 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86228 -0.00001 0.00000 -0.00005 -0.00005 2.86223 R7 2.61303 -0.00001 0.00000 0.00002 0.00002 2.61305 R8 4.34989 0.00000 0.00000 -0.00122 -0.00122 4.34867 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86225 R11 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R13 2.61420 -0.00002 0.00000 0.00000 0.00000 2.61420 R14 2.63214 -0.00005 0.00000 -0.00007 -0.00007 2.63207 R15 2.04351 0.00000 0.00000 0.00004 0.00004 2.04355 R16 2.63201 -0.00004 0.00000 0.00008 0.00008 2.63209 R17 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R18 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R19 2.94352 0.00001 0.00000 0.00001 0.00001 2.94354 R20 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68476 -0.00007 0.00000 -0.00044 -0.00044 2.68431 R23 2.68423 0.00006 0.00000 0.00032 0.00032 2.68455 R24 2.08720 0.00000 0.00000 0.00003 0.00003 2.08723 R25 2.06662 0.00000 0.00000 -0.00005 -0.00005 2.06657 A1 2.06888 0.00000 0.00000 0.00004 0.00004 2.06892 A2 2.09669 0.00000 0.00000 0.00002 0.00002 2.09672 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69898 -0.00001 0.00000 -0.00033 -0.00033 1.69865 A5 2.07695 0.00000 0.00000 0.00003 0.00003 2.07698 A6 2.10592 0.00001 0.00000 -0.00001 -0.00001 2.10592 A7 1.73610 0.00000 0.00000 -0.00005 -0.00005 1.73605 A8 1.64398 0.00001 0.00000 0.00011 0.00011 1.64409 A9 2.02367 0.00000 0.00000 0.00009 0.00009 2.02376 A10 1.69853 -0.00001 0.00000 -0.00006 -0.00006 1.69847 A11 2.07704 0.00000 0.00000 -0.00008 -0.00008 2.07696 A12 2.10607 0.00001 0.00000 0.00010 0.00010 2.10617 A13 1.73622 0.00000 0.00000 0.00018 0.00018 1.73640 A14 1.64353 0.00001 0.00000 0.00018 0.00018 1.64371 A15 2.02376 0.00000 0.00000 -0.00014 -0.00014 2.02362 A16 2.06900 0.00000 0.00000 -0.00005 -0.00005 2.06895 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A19 1.54598 0.00001 0.00000 0.00008 0.00008 1.54606 A20 1.86862 0.00000 0.00000 -0.00020 -0.00020 1.86842 A21 1.78543 -0.00002 0.00000 -0.00060 -0.00060 1.78483 A22 2.22073 0.00000 0.00000 0.00017 0.00017 2.22090 A23 2.03230 0.00000 0.00000 0.00023 0.00023 2.03253 A24 1.90166 0.00001 0.00000 -0.00004 -0.00004 1.90162 A25 1.86812 0.00000 0.00000 0.00021 0.00021 1.86834 A26 1.54545 0.00001 0.00000 0.00038 0.00038 1.54583 A27 1.78539 -0.00002 0.00000 -0.00011 -0.00011 1.78527 A28 2.22118 -0.00001 0.00000 -0.00028 -0.00028 2.22090 A29 1.90165 0.00002 0.00000 -0.00005 -0.00006 1.90160 A30 2.03245 0.00000 0.00000 0.00006 0.00006 2.03251 A31 1.92279 0.00000 0.00000 -0.00009 -0.00009 1.92270 A32 1.88597 0.00000 0.00000 0.00006 0.00006 1.88603 A33 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A34 1.83825 0.00000 0.00000 -0.00003 -0.00003 1.83822 A35 1.93668 0.00000 0.00000 0.00001 0.00001 1.93668 A36 1.90553 0.00000 0.00000 0.00008 0.00008 1.90561 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92278 0.00000 0.00000 0.00004 0.00004 1.92282 A39 1.88595 0.00000 0.00000 -0.00007 -0.00007 1.88589 A40 1.93663 0.00000 0.00000 0.00003 0.00003 1.93667 A41 1.90558 0.00000 0.00000 0.00000 0.00000 1.90558 A42 1.83830 0.00000 0.00000 -0.00002 -0.00002 1.83828 A43 1.84767 0.00000 0.00000 -0.00023 -0.00023 1.84744 A44 1.84784 -0.00004 0.00000 -0.00047 -0.00048 1.84736 A45 1.87277 0.00002 0.00000 -0.00008 -0.00008 1.87269 A46 1.91792 -0.00001 0.00000 0.00000 0.00000 1.91792 A47 1.91217 -0.00001 0.00000 0.00008 0.00008 1.91225 A48 1.91783 0.00002 0.00000 0.00015 0.00015 1.91798 A49 1.91239 -0.00002 0.00000 -0.00025 -0.00025 1.91214 A50 1.92988 0.00000 0.00000 0.00009 0.00009 1.92998 D1 -1.15230 -0.00001 0.00000 -0.00017 -0.00017 -1.15247 D2 -2.98730 0.00000 0.00000 0.00008 0.00008 -2.98722 D3 0.58133 0.00000 0.00000 -0.00025 -0.00025 0.58108 D4 1.73962 0.00000 0.00000 0.00006 0.00006 1.73968 D5 -0.09538 0.00000 0.00000 0.00031 0.00031 -0.09507 D6 -2.80993 0.00000 0.00000 -0.00002 -0.00002 -2.80996 D7 -0.00024 0.00000 0.00000 0.00058 0.00058 0.00034 D8 2.89292 0.00000 0.00000 0.00040 0.00040 2.89332 D9 -2.89310 0.00000 0.00000 0.00035 0.00035 -2.89275 D10 0.00006 0.00000 0.00000 0.00017 0.00017 0.00022 D11 -3.04011 0.00000 0.00000 -0.00035 -0.00035 -3.04045 D12 0.99642 0.00000 0.00000 -0.00052 -0.00052 0.99590 D13 -1.00200 0.00000 0.00000 -0.00014 -0.00014 -1.00214 D14 -0.92587 0.00000 0.00000 -0.00042 -0.00042 -0.92628 D15 3.11066 0.00000 0.00000 -0.00059 -0.00059 3.11007 D16 1.11224 0.00000 0.00000 -0.00021 -0.00021 1.11203 D17 1.11957 0.00000 0.00000 -0.00031 -0.00031 1.11926 D18 -1.12709 0.00000 0.00000 -0.00048 -0.00048 -1.12757 D19 -3.12551 0.00000 0.00000 -0.00010 -0.00010 -3.12561 D20 -0.55092 0.00000 0.00000 -0.00055 -0.00055 -0.55147 D21 -2.72587 0.00000 0.00000 -0.00063 -0.00063 -2.72649 D22 1.55758 0.00001 0.00000 -0.00059 -0.00059 1.55698 D23 1.21355 0.00000 0.00000 -0.00088 -0.00087 1.21267 D24 -0.96139 -0.00001 0.00000 -0.00095 -0.00095 -0.96235 D25 -2.96113 0.00000 0.00000 -0.00092 -0.00092 -2.96205 D26 3.00530 0.00000 0.00000 -0.00086 -0.00086 3.00445 D27 0.83036 0.00000 0.00000 -0.00094 -0.00094 0.82943 D28 -1.16938 0.00000 0.00000 -0.00090 -0.00090 -1.17028 D29 1.15207 0.00001 0.00000 0.00008 0.00008 1.15215 D30 -1.74015 0.00001 0.00000 0.00025 0.00025 -1.73989 D31 2.98697 0.00000 0.00000 0.00023 0.00023 2.98720 D32 0.09475 0.00000 0.00000 0.00041 0.00041 0.09516 D33 -0.58078 0.00000 0.00000 -0.00012 -0.00012 -0.58090 D34 2.81019 0.00000 0.00000 0.00006 0.00006 2.81024 D35 -0.99636 -0.00001 0.00000 -0.00070 -0.00070 -0.99706 D36 3.03998 0.00000 0.00000 -0.00059 -0.00059 3.03940 D37 1.00185 0.00000 0.00000 -0.00073 -0.00073 1.00112 D38 -3.11060 0.00000 0.00000 -0.00064 -0.00064 -3.11124 D39 0.92574 0.00000 0.00000 -0.00053 -0.00053 0.92521 D40 -1.11239 0.00000 0.00000 -0.00067 -0.00067 -1.11306 D41 1.12713 0.00000 0.00000 -0.00057 -0.00057 1.12657 D42 -1.11971 0.00000 0.00000 -0.00046 -0.00046 -1.12016 D43 3.12534 0.00001 0.00000 -0.00060 -0.00060 3.12475 D44 2.72523 0.00000 0.00000 -0.00074 -0.00074 2.72449 D45 -1.55826 -0.00001 0.00000 -0.00080 -0.00080 -1.55906 D46 0.55021 0.00000 0.00000 -0.00067 -0.00067 0.54954 D47 0.96153 0.00000 0.00000 -0.00080 -0.00080 0.96073 D48 2.96123 0.00000 0.00000 -0.00086 -0.00086 2.96037 D49 -1.21349 0.00000 0.00000 -0.00073 -0.00073 -1.21421 D50 -0.83015 0.00000 0.00000 -0.00107 -0.00107 -0.83122 D51 1.16955 -0.00001 0.00000 -0.00112 -0.00112 1.16843 D52 -3.00517 0.00000 0.00000 -0.00100 -0.00100 -3.00616 D53 -0.00001 0.00000 0.00000 0.00067 0.00067 0.00067 D54 1.77196 0.00001 0.00000 0.00123 0.00123 1.77319 D55 -1.91851 0.00002 0.00000 0.00073 0.00073 -1.91778 D56 -1.77288 -0.00001 0.00000 0.00065 0.00065 -1.77223 D57 -0.00092 0.00001 0.00000 0.00121 0.00121 0.00029 D58 2.59181 0.00001 0.00000 0.00071 0.00071 2.59251 D59 1.91878 -0.00002 0.00000 -0.00012 -0.00012 1.91865 D60 -2.59245 -0.00001 0.00000 0.00043 0.00043 -2.59201 D61 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00021 D62 2.15854 0.00001 0.00000 0.00106 0.00106 2.15960 D63 -2.47372 0.00000 0.00000 0.00090 0.00090 -2.47282 D64 0.18447 0.00001 0.00000 0.00158 0.00158 0.18605 D65 -2.15845 0.00000 0.00000 -0.00156 -0.00156 -2.16001 D66 -0.18496 0.00000 0.00000 -0.00140 -0.00140 -0.18635 D67 2.47440 0.00000 0.00000 -0.00196 -0.00196 2.47244 D68 0.00037 0.00000 0.00000 0.00093 0.00093 0.00130 D69 2.16772 0.00000 0.00000 0.00101 0.00101 2.16873 D70 -2.09690 0.00000 0.00000 0.00101 0.00101 -2.09589 D71 -2.16704 0.00000 0.00000 0.00105 0.00105 -2.16598 D72 0.00031 0.00000 0.00000 0.00114 0.00114 0.00145 D73 2.01888 0.00000 0.00000 0.00114 0.00114 2.02002 D74 2.09764 0.00000 0.00000 0.00104 0.00104 2.09869 D75 -2.01819 0.00000 0.00000 0.00112 0.00112 -2.01707 D76 0.00037 0.00000 0.00000 0.00113 0.00113 0.00150 D77 -0.29734 -0.00002 0.00000 -0.00246 -0.00246 -0.29981 D78 1.78729 0.00001 0.00000 -0.00233 -0.00233 1.78495 D79 -2.37224 0.00000 0.00000 -0.00217 -0.00217 -2.37441 D80 0.29753 0.00002 0.00000 0.00239 0.00239 0.29992 D81 -1.78716 0.00001 0.00000 0.00236 0.00236 -1.78480 D82 2.37228 0.00001 0.00000 0.00231 0.00231 2.37459 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.524780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784648 -0.704869 1.529469 2 6 0 1.107787 -1.365942 0.358741 3 6 0 1.107541 1.366853 0.357721 4 6 0 0.784728 0.706577 1.528990 5 1 0 0.317528 -1.244189 2.349638 6 1 0 0.317854 1.246512 2.348893 7 6 0 -0.716066 -0.691955 -0.871777 8 1 0 -0.387290 -1.346317 -1.667475 9 6 0 -0.716692 0.691420 -0.871736 10 1 0 -0.388742 1.346128 -1.667493 11 1 0 0.970162 2.445785 0.304815 12 1 0 0.970339 -2.444891 0.306467 13 6 0 2.115339 0.779007 -0.608145 14 1 0 1.943537 1.171008 -1.619652 15 1 0 3.112544 1.140834 -0.322046 16 6 0 2.116191 -0.778646 -0.606815 17 1 0 1.946286 -1.172540 -1.617891 18 1 0 3.113376 -1.138858 -0.318599 19 8 0 -1.780287 -1.144884 -0.095717 20 8 0 -1.781177 1.143314 -0.095417 21 6 0 -2.578678 -0.001207 0.173232 22 1 0 -3.468216 -0.001529 -0.481500 23 1 0 -2.875978 -0.001409 1.225629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382766 0.000000 3 C 2.401934 2.732796 0.000000 4 C 1.411446 2.401913 1.382767 0.000000 5 H 1.087080 2.145461 3.377779 2.167308 0.000000 6 H 2.167312 3.377813 2.145426 1.087080 2.490702 7 C 2.831659 2.301059 3.012624 3.157841 3.427943 8 H 3.464874 2.518173 3.700977 3.975599 4.079754 9 C 3.157441 3.012563 2.301217 2.831604 3.897876 10 H 3.975424 3.701425 2.518091 3.464615 4.831759 11 H 3.385382 3.814592 1.088928 2.134909 4.268857 12 H 2.134922 1.088924 3.814557 3.385375 2.458128 13 C 2.922674 2.559461 1.514635 2.518555 4.009231 14 H 3.844334 3.323948 2.155748 3.387105 4.922635 15 H 3.500547 3.281226 2.129132 3.005601 4.542944 16 C 2.518365 1.514627 2.559467 2.922387 3.491781 17 H 3.387329 2.155820 3.324915 3.844887 4.289437 18 H 3.004443 2.129024 3.280149 3.498831 3.866180 19 O 3.068181 2.931957 3.854086 3.556246 3.223422 20 O 3.555206 3.853406 2.932575 3.068111 4.010365 21 C 3.694114 3.935345 3.936220 3.694798 3.830111 22 H 4.756631 4.848447 4.849155 4.757207 4.887883 23 H 3.739967 4.299282 4.300444 3.740860 3.606435 6 7 8 9 10 6 H 0.000000 7 C 3.898636 0.000000 8 H 4.832309 1.081397 0.000000 9 C 3.427954 1.383375 2.212256 0.000000 10 H 4.079284 2.212258 2.692445 1.081399 0.000000 11 H 2.458051 3.751419 4.484712 2.703248 2.635501 12 H 4.268923 2.702778 2.635616 3.751091 4.485024 13 C 3.491932 3.201576 3.449976 2.845620 2.777456 14 H 4.289276 3.332182 3.431029 2.804675 2.339333 15 H 3.867217 4.280137 4.499437 3.894506 3.756510 16 C 4.008927 2.845945 2.777529 3.202577 3.451722 17 H 4.923310 2.806380 2.340563 3.335048 3.434895 18 H 4.540975 3.894915 3.757282 4.280806 4.501055 19 O 4.012119 1.392832 2.109844 2.259525 3.257609 20 O 3.223544 2.259515 3.257691 1.392842 2.109842 21 C 3.831475 2.244660 3.162231 2.244701 3.162183 22 H 4.889076 2.864146 3.564702 2.864148 3.564536 23 H 3.608268 3.088880 4.046281 3.088926 4.046276 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218800 3.541336 0.000000 14 H 2.505212 4.210911 1.098328 0.000000 15 H 2.585662 4.223919 1.098721 1.746788 0.000000 16 C 3.541384 2.218881 1.557654 2.203814 2.181333 17 H 4.212112 2.504896 2.203793 2.343550 2.896734 18 H 4.222757 2.586317 2.181312 2.897713 2.279695 19 O 4.540738 3.068830 4.374911 4.642477 5.405139 20 O 3.070258 4.539556 3.946954 4.024618 4.898966 21 C 4.312696 4.311017 4.822145 5.003893 5.825767 22 H 5.129019 5.127542 5.639270 5.653079 6.681079 23 H 4.650747 4.648614 5.374479 5.718208 6.289865 16 17 18 19 20 16 C 0.000000 17 H 1.098314 0.000000 18 H 1.098727 1.746824 0.000000 19 O 3.946884 4.025559 4.898740 0.000000 20 O 4.375493 4.644899 5.405069 2.288198 0.000000 21 C 4.822311 5.005541 5.825430 1.420478 1.420601 22 H 5.639611 5.655041 6.681124 2.074896 2.075048 23 H 5.374355 5.719386 6.288942 2.062529 2.062557 21 22 23 21 C 0.000000 22 H 1.104514 0.000000 23 H 1.093584 1.806940 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813410 0.705140 1.467024 2 6 0 -1.102460 1.366323 0.287478 3 6 0 -1.103265 -1.366472 0.286477 4 6 0 -0.814035 -0.706305 1.466549 5 1 0 -0.369876 1.244289 2.300294 6 1 0 -0.371166 -1.246413 2.299551 7 6 0 0.755786 0.691597 -0.890036 8 1 0 0.450306 1.346076 -1.694870 9 6 0 0.755864 -0.691778 -0.889971 10 1 0 0.450693 -1.346369 -1.694835 11 1 0 -0.964847 -2.445459 0.237550 12 1 0 -0.963138 2.445217 0.239177 13 6 0 -2.082615 -0.778243 -0.707998 14 1 0 -1.881927 -1.170327 -1.714139 15 1 0 -3.087783 -1.139671 -0.450715 16 6 0 -2.082889 0.779410 -0.706699 17 1 0 -1.883799 1.173222 -1.712467 18 1 0 -3.087814 1.140021 -0.447303 19 8 0 1.797410 1.144117 -0.083670 20 8 0 1.797386 -1.144081 -0.083336 21 6 0 2.587277 0.000129 0.208151 22 1 0 3.495290 0.000089 -0.420709 23 1 0 2.854165 0.000230 1.268667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533030 0.9990071 0.9274047 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 649.1357335471 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000036 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586510 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000000569 -0.000000282 0.000001934 2 6 -0.000002558 -0.000000225 0.000002569 3 6 0.000009266 0.000001438 0.000004932 4 6 -0.000000417 -0.000001439 -0.000000884 5 1 0.000000218 0.000000249 -0.000000588 6 1 -0.000001600 -0.000000638 -0.000001409 7 6 0.000000300 0.000005166 -0.000005364 8 1 -0.000003269 0.000001192 -0.000002387 9 6 -0.000024262 0.000010082 -0.000013232 10 1 0.000005270 -0.000001328 0.000000940 11 1 -0.000003922 -0.000000155 -0.000000455 12 1 0.000005781 -0.000001060 0.000002058 13 6 -0.000004797 0.000004728 -0.000004000 14 1 0.000000742 0.000000787 -0.000000780 15 1 -0.000000358 0.000000730 -0.000000507 16 6 0.000001596 -0.000002867 0.000000529 17 1 -0.000004159 0.000000935 -0.000001030 18 1 -0.000000946 -0.000003075 -0.000004522 19 8 0.000020464 -0.000027331 0.000014909 20 8 0.000006936 -0.000031430 0.000007281 21 6 -0.000001025 0.000036930 -0.000000581 22 1 -0.000000243 0.000009335 -0.000000925 23 1 -0.000002450 -0.000001740 0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036930 RMS 0.000008705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026515 RMS 0.000004084 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 --- -0.03830 0.00068 0.00182 0.00396 0.00543 Eigenvalues --- 0.01343 0.01462 0.01495 0.01618 0.02321 Eigenvalues --- 0.02415 0.02547 0.02807 0.03159 0.03528 Eigenvalues --- 0.03640 0.04084 0.04358 0.04712 0.05124 Eigenvalues --- 0.05204 0.05469 0.06544 0.07237 0.07461 Eigenvalues --- 0.07515 0.07963 0.08547 0.09090 0.09612 Eigenvalues --- 0.10271 0.10384 0.10669 0.11268 0.11813 Eigenvalues --- 0.11871 0.12694 0.14572 0.18658 0.18955 Eigenvalues --- 0.24314 0.25480 0.25818 0.25894 0.28669 Eigenvalues --- 0.29503 0.29895 0.30417 0.31517 0.31905 Eigenvalues --- 0.31929 0.32787 0.34005 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37851 0.38796 0.39249 Eigenvalues --- 0.41547 0.41590 0.43867 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57095 0.55687 0.17281 -0.17259 -0.15162 D67 R13 D3 D33 D56 1 0.15023 -0.12274 -0.11658 0.11544 0.11469 RFO step: Lambda0=9.810450820D-10 Lambda=-1.03925669D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066331 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34837 0.00000 0.00000 -0.00009 -0.00009 4.34828 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34867 0.00000 0.00000 -0.00038 -0.00038 4.34829 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61420 0.00000 0.00000 0.00007 0.00007 2.61427 R14 2.63207 0.00000 0.00000 0.00011 0.00011 2.63218 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63209 -0.00002 0.00000 0.00004 0.00004 2.63213 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94354 0.00001 0.00000 0.00001 0.00001 2.94355 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68431 0.00003 0.00000 0.00016 0.00016 2.68447 R23 2.68455 -0.00002 0.00000 -0.00022 -0.00022 2.68432 R24 2.08723 0.00000 0.00000 0.00003 0.00003 2.08726 R25 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06655 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09668 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69865 0.00000 0.00000 -0.00017 -0.00017 1.69847 A5 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07696 A6 2.10592 0.00000 0.00000 0.00015 0.00015 2.10607 A7 1.73605 0.00000 0.00000 0.00022 0.00022 1.73627 A8 1.64409 0.00000 0.00000 -0.00013 -0.00013 1.64396 A9 2.02376 0.00000 0.00000 -0.00009 -0.00009 2.02367 A10 1.69847 0.00000 0.00000 -0.00004 -0.00004 1.69843 A11 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07693 A12 2.10617 0.00000 0.00000 -0.00007 -0.00007 2.10610 A13 1.73640 0.00000 0.00000 -0.00013 -0.00013 1.73627 A14 1.64371 0.00000 0.00000 0.00024 0.00024 1.64395 A15 2.02362 0.00000 0.00000 0.00007 0.00007 2.02369 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A19 1.54606 0.00000 0.00000 0.00004 0.00004 1.54610 A20 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A21 1.78483 -0.00001 0.00000 -0.00009 -0.00009 1.78474 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03253 0.00000 0.00000 0.00012 0.00012 2.03266 A24 1.90162 0.00000 0.00000 -0.00007 -0.00007 1.90155 A25 1.86834 0.00000 0.00000 0.00005 0.00005 1.86838 A26 1.54583 0.00000 0.00000 0.00024 0.00024 1.54607 A27 1.78527 -0.00001 0.00000 -0.00049 -0.00049 1.78478 A28 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A29 1.90160 0.00000 0.00000 -0.00008 -0.00008 1.90152 A30 2.03251 0.00000 0.00000 0.00018 0.00018 2.03270 A31 1.92270 0.00000 0.00000 0.00004 0.00004 1.92273 A32 1.88603 0.00000 0.00000 -0.00005 -0.00005 1.88598 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83822 0.00000 0.00000 0.00003 0.00003 1.83824 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90563 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92282 0.00000 0.00000 -0.00010 -0.00010 1.92272 A39 1.88589 0.00000 0.00000 0.00009 0.00009 1.88597 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93665 A41 1.90558 0.00000 0.00000 0.00006 0.00006 1.90564 A42 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.84744 -0.00001 0.00000 -0.00029 -0.00029 1.84715 A44 1.84736 0.00001 0.00000 -0.00014 -0.00014 1.84722 A45 1.87269 0.00000 0.00000 -0.00013 -0.00013 1.87256 A46 1.91792 0.00001 0.00000 0.00004 0.00005 1.91796 A47 1.91225 0.00000 0.00000 -0.00006 -0.00006 1.91219 A48 1.91798 -0.00001 0.00000 -0.00007 -0.00007 1.91791 A49 1.91214 0.00000 0.00000 0.00010 0.00010 1.91224 A50 1.92998 0.00000 0.00000 0.00010 0.00010 1.93008 D1 -1.15247 0.00000 0.00000 0.00007 0.00007 -1.15239 D2 -2.98722 0.00000 0.00000 -0.00008 -0.00008 -2.98729 D3 0.58108 0.00000 0.00000 -0.00016 -0.00016 0.58092 D4 1.73968 0.00000 0.00000 -0.00001 -0.00001 1.73967 D5 -0.09507 0.00000 0.00000 -0.00016 -0.00016 -0.09523 D6 -2.80996 0.00000 0.00000 -0.00024 -0.00024 -2.81020 D7 0.00034 0.00000 0.00000 -0.00027 -0.00027 0.00006 D8 2.89332 0.00000 0.00000 -0.00034 -0.00034 2.89298 D9 -2.89275 0.00000 0.00000 -0.00019 -0.00019 -2.89294 D10 0.00022 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D11 -3.04045 0.00000 0.00000 0.00050 0.00050 -3.03996 D12 0.99590 0.00000 0.00000 0.00049 0.00049 0.99639 D13 -1.00214 0.00000 0.00000 0.00062 0.00062 -1.00152 D14 -0.92628 0.00000 0.00000 0.00048 0.00048 -0.92581 D15 3.11007 0.00000 0.00000 0.00047 0.00047 3.11055 D16 1.11203 0.00000 0.00000 0.00060 0.00060 1.11263 D17 1.11926 0.00000 0.00000 0.00039 0.00039 1.11966 D18 -1.12757 0.00000 0.00000 0.00039 0.00039 -1.12717 D19 -3.12561 0.00000 0.00000 0.00052 0.00052 -3.12509 D20 -0.55147 0.00000 0.00000 0.00092 0.00092 -0.55056 D21 -2.72649 0.00000 0.00000 0.00101 0.00101 -2.72548 D22 1.55698 0.00000 0.00000 0.00105 0.00105 1.55804 D23 1.21267 0.00000 0.00000 0.00066 0.00066 1.21333 D24 -0.96235 0.00000 0.00000 0.00075 0.00075 -0.96159 D25 -2.96205 0.00000 0.00000 0.00080 0.00080 -2.96126 D26 3.00445 0.00000 0.00000 0.00083 0.00083 3.00527 D27 0.82943 0.00000 0.00000 0.00092 0.00092 0.83034 D28 -1.17028 0.00000 0.00000 0.00096 0.00096 -1.16932 D29 1.15215 0.00000 0.00000 0.00020 0.00020 1.15235 D30 -1.73989 0.00000 0.00000 0.00027 0.00027 -1.73962 D31 2.98720 0.00000 0.00000 0.00002 0.00002 2.98722 D32 0.09516 0.00000 0.00000 0.00009 0.00009 0.09525 D33 -0.58090 0.00000 0.00000 -0.00005 -0.00005 -0.58095 D34 2.81024 0.00000 0.00000 0.00002 0.00002 2.81027 D35 -0.99706 0.00000 0.00000 0.00040 0.00040 -0.99666 D36 3.03940 0.00000 0.00000 0.00032 0.00032 3.03971 D37 1.00112 0.00000 0.00000 0.00011 0.00011 1.00123 D38 -3.11124 0.00000 0.00000 0.00046 0.00046 -3.11078 D39 0.92521 0.00000 0.00000 0.00038 0.00038 0.92560 D40 -1.11306 0.00000 0.00000 0.00018 0.00018 -1.11288 D41 1.12657 0.00000 0.00000 0.00036 0.00036 1.12693 D42 -1.12016 0.00000 0.00000 0.00028 0.00028 -1.11988 D43 3.12475 0.00000 0.00000 0.00008 0.00008 3.12482 D44 2.72449 0.00000 0.00000 0.00082 0.00082 2.72530 D45 -1.55906 0.00000 0.00000 0.00084 0.00084 -1.55822 D46 0.54954 0.00000 0.00000 0.00081 0.00081 0.55035 D47 0.96073 0.00000 0.00000 0.00073 0.00073 0.96146 D48 2.96037 0.00000 0.00000 0.00075 0.00075 2.96112 D49 -1.21421 0.00000 0.00000 0.00072 0.00072 -1.21349 D50 -0.83122 0.00000 0.00000 0.00073 0.00073 -0.83048 D51 1.16843 0.00000 0.00000 0.00076 0.00076 1.16918 D52 -3.00616 0.00000 0.00000 0.00073 0.00073 -3.00543 D53 0.00067 0.00000 0.00000 -0.00051 -0.00051 0.00015 D54 1.77319 0.00000 0.00000 -0.00016 -0.00016 1.77303 D55 -1.91778 0.00001 0.00000 0.00006 0.00006 -1.91772 D56 -1.77223 0.00000 0.00000 -0.00054 -0.00054 -1.77277 D57 0.00029 0.00000 0.00000 -0.00018 -0.00018 0.00011 D58 2.59251 0.00000 0.00000 0.00004 0.00004 2.59255 D59 1.91865 -0.00001 0.00000 -0.00067 -0.00067 1.91798 D60 -2.59201 -0.00001 0.00000 -0.00031 -0.00031 -2.59232 D61 0.00021 0.00000 0.00000 -0.00009 -0.00009 0.00012 D62 2.15960 0.00000 0.00000 0.00116 0.00116 2.16075 D63 -2.47282 0.00000 0.00000 0.00119 0.00119 -2.47163 D64 0.18605 0.00000 0.00000 0.00127 0.00127 0.18731 D65 -2.16001 0.00000 0.00000 -0.00095 -0.00095 -2.16096 D66 -0.18635 -0.00001 0.00000 -0.00116 -0.00116 -0.18751 D67 2.47244 0.00000 0.00000 -0.00102 -0.00102 2.47142 D68 0.00130 0.00000 0.00000 -0.00115 -0.00115 0.00015 D69 2.16873 0.00000 0.00000 -0.00129 -0.00129 2.16744 D70 -2.09589 0.00000 0.00000 -0.00130 -0.00130 -2.09719 D71 -2.16598 0.00000 0.00000 -0.00118 -0.00118 -2.16717 D72 0.00145 0.00000 0.00000 -0.00132 -0.00132 0.00013 D73 2.02002 0.00000 0.00000 -0.00133 -0.00133 2.01868 D74 2.09869 0.00000 0.00000 -0.00122 -0.00122 2.09747 D75 -2.01707 0.00000 0.00000 -0.00135 -0.00135 -2.01842 D76 0.00150 0.00000 0.00000 -0.00137 -0.00137 0.00013 D77 -0.29981 0.00000 0.00000 -0.00199 -0.00199 -0.30179 D78 1.78495 -0.00001 0.00000 -0.00212 -0.00212 1.78283 D79 -2.37441 0.00000 0.00000 -0.00200 -0.00200 -2.37641 D80 0.29992 0.00001 0.00000 0.00195 0.00195 0.30187 D81 -1.78480 0.00000 0.00000 0.00201 0.00201 -1.78278 D82 2.37459 0.00000 0.00000 0.00186 0.00186 2.37646 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003076 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-5.147235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785024 -0.704913 1.529518 2 6 0 1.108147 -1.365961 0.358766 3 6 0 1.107387 1.366822 0.357674 4 6 0 0.784671 0.706522 1.528965 5 1 0 0.318155 -1.244339 2.349756 6 1 0 0.317504 1.246344 2.348771 7 6 0 -0.716152 -0.692282 -0.871165 8 1 0 -0.387806 -1.346938 -1.666809 9 6 0 -0.716634 0.691129 -0.871579 10 1 0 -0.388829 1.345531 -1.667656 11 1 0 0.969693 2.445709 0.304712 12 1 0 0.971077 -2.444968 0.306636 13 6 0 2.115502 0.779163 -0.607964 14 1 0 1.944282 1.171591 -1.619396 15 1 0 3.112634 1.140671 -0.321199 16 6 0 2.116014 -0.778497 -0.607257 17 1 0 1.945182 -1.171937 -1.618359 18 1 0 3.113339 -1.139104 -0.320032 19 8 0 -1.780032 -1.144775 -0.094277 20 8 0 -1.780730 1.143287 -0.094844 21 6 0 -2.578780 -0.000873 0.173083 22 1 0 -3.467309 -0.001260 -0.483042 23 1 0 -2.877606 -0.000723 1.225032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401920 2.732783 0.000000 4 C 1.411435 2.401913 1.382774 0.000000 5 H 1.087077 2.145441 3.377786 2.167300 0.000000 6 H 2.167292 3.377777 2.145436 1.087077 2.490684 7 C 2.831426 2.301010 3.012516 3.157490 3.427666 8 H 3.464713 2.518173 3.701166 3.975471 4.079425 9 C 3.157400 3.012507 2.301017 2.831389 3.897925 10 H 3.975447 3.701286 2.518150 3.464653 4.831858 11 H 3.385361 3.814567 1.088927 2.134900 4.268859 12 H 2.134911 1.088927 3.814568 3.385369 2.458079 13 C 2.922582 2.559471 1.514627 2.518502 4.009130 14 H 3.844581 3.324367 2.155762 3.387205 4.922923 15 H 3.499872 3.280782 2.129091 3.005163 4.542179 16 C 2.518483 1.514632 2.559455 2.922532 3.491880 17 H 3.387212 2.155759 3.324440 3.844612 4.289334 18 H 3.005063 2.129090 3.280669 3.499688 3.866767 19 O 3.067524 2.931851 3.853513 3.555265 3.222670 20 O 3.554925 3.853271 2.931887 3.067377 4.010255 21 C 3.694695 3.935909 3.936051 3.694811 3.830972 22 H 4.756875 4.848283 4.848329 4.756938 4.888735 23 H 3.742119 4.301223 4.301472 3.742304 3.608943 6 7 8 9 10 6 H 0.000000 7 C 3.898039 0.000000 8 H 4.831921 1.081404 0.000000 9 C 3.427588 1.383411 2.212292 0.000000 10 H 4.079269 2.212288 2.692469 1.081405 0.000000 11 H 2.458048 3.751233 4.484849 2.702945 2.635567 12 H 4.268871 2.702937 2.635664 3.751222 4.484981 13 C 3.491896 3.201983 3.450799 2.845740 2.777660 14 H 4.289329 3.333434 3.432765 2.805450 2.340084 15 H 3.866867 4.280396 4.500217 3.894650 3.757015 16 C 4.009079 2.845742 2.777569 3.202118 3.451112 17 H 4.922960 2.805542 2.340044 3.333760 3.433319 18 H 4.541978 3.894663 3.756997 4.280496 4.500520 19 O 4.010685 1.392891 2.109981 2.259547 3.257696 20 O 3.222493 2.259494 3.257688 1.392862 2.109983 21 C 3.831140 2.244523 3.161877 2.244499 3.161805 22 H 4.888813 2.863042 3.563073 2.862966 3.562891 23 H 3.609251 3.089365 4.046497 3.089374 4.046486 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218836 3.541360 0.000000 14 H 2.505073 4.211440 1.098321 0.000000 15 H 2.585941 4.223417 1.098724 1.746802 0.000000 16 C 3.541362 2.218830 1.557660 2.203806 2.181350 17 H 4.211549 2.505014 2.203792 2.343529 2.897193 18 H 4.223317 2.585978 2.181360 2.897301 2.279775 19 O 4.540017 3.069175 4.374997 4.643496 5.404900 20 O 3.069328 4.539736 3.946707 4.025018 4.898597 21 C 4.312163 4.311952 4.822321 5.004573 5.825774 22 H 5.127884 5.127823 5.638478 5.652627 6.680258 23 H 4.651207 4.650822 5.375800 5.719763 6.290993 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098723 1.746804 0.000000 19 O 3.946705 4.025019 4.898579 0.000000 20 O 4.374978 4.643681 5.404806 2.288062 0.000000 21 C 4.822315 5.004687 5.825715 1.420561 1.420483 22 H 5.638529 5.652829 6.680283 2.075010 2.074906 23 H 5.375728 5.719780 6.290830 2.062546 2.062515 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.807005 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813483 0.705512 1.466833 2 6 0 -1.102742 1.366366 0.287148 3 6 0 -1.102915 -1.366417 0.286765 4 6 0 -0.813612 -0.705923 1.466644 5 1 0 -0.370085 1.244991 2.299957 6 1 0 -0.370284 -1.245692 2.299618 7 6 0 0.755765 0.691735 -0.889911 8 1 0 0.450550 1.346296 -1.694789 9 6 0 0.755770 -0.691676 -0.889963 10 1 0 0.450647 -1.346173 -1.694929 11 1 0 -0.964142 -2.445366 0.238037 12 1 0 -0.963856 2.445312 0.238690 13 6 0 -2.082780 -0.778664 -0.707471 14 1 0 -1.882828 -1.171415 -1.713490 15 1 0 -3.087837 -1.139752 -0.449263 16 6 0 -2.082762 0.778997 -0.707170 17 1 0 -1.882930 1.172114 -1.713069 18 1 0 -3.087770 1.140023 -0.448689 19 8 0 1.797140 1.144063 -0.083014 20 8 0 1.797046 -1.143999 -0.082985 21 6 0 2.587507 -0.000045 0.207379 22 1 0 3.494446 -0.000136 -0.423054 23 1 0 2.856111 -0.000022 1.267447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534609 0.9990881 0.9274549 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 649.1505229308 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000030 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000004170 0.000001865 0.000000443 2 6 0.000001455 0.000000580 -0.000003416 3 6 -0.000002744 0.000000525 0.000001893 4 6 -0.000000912 -0.000001644 -0.000001764 5 1 0.000001582 0.000000333 0.000000250 6 1 0.000003088 0.000000359 0.000000835 7 6 -0.000011821 -0.000000751 0.000010974 8 1 -0.000002941 -0.000000133 0.000000313 9 6 0.000001562 -0.000014567 0.000005405 10 1 -0.000001385 0.000001785 0.000001937 11 1 0.000000846 0.000000069 -0.000001241 12 1 -0.000001450 0.000000153 -0.000000166 13 6 0.000001549 -0.000001183 0.000001090 14 1 -0.000001351 -0.000000100 -0.000001253 15 1 -0.000000195 -0.000000252 -0.000001597 16 6 -0.000002219 -0.000000671 -0.000002954 17 1 -0.000000018 -0.000000242 -0.000001401 18 1 0.000000470 0.000001218 -0.000000794 19 8 -0.000004445 0.000019545 -0.000005962 20 8 0.000002965 0.000023022 0.000000289 21 6 0.000011745 -0.000023489 -0.000007221 22 1 -0.000002762 -0.000007770 0.000004328 23 1 0.000002813 0.000001349 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023489 RMS 0.000005943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022055 RMS 0.000002989 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 --- -0.03825 0.00063 0.00201 0.00374 0.00544 Eigenvalues --- 0.01342 0.01460 0.01494 0.01617 0.02319 Eigenvalues --- 0.02410 0.02546 0.02787 0.03156 0.03517 Eigenvalues --- 0.03638 0.04084 0.04358 0.04713 0.05104 Eigenvalues --- 0.05204 0.05466 0.06416 0.07238 0.07458 Eigenvalues --- 0.07515 0.07963 0.08547 0.09081 0.09605 Eigenvalues --- 0.10297 0.10410 0.10670 0.11296 0.11813 Eigenvalues --- 0.11871 0.12696 0.14572 0.18660 0.18935 Eigenvalues --- 0.24375 0.25482 0.25833 0.25894 0.28669 Eigenvalues --- 0.29510 0.29895 0.30417 0.31517 0.31904 Eigenvalues --- 0.31928 0.32794 0.34009 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37859 0.38796 0.39253 Eigenvalues --- 0.41549 0.41589 0.43867 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56957 0.55776 -0.17312 0.17304 -0.15246 D67 R13 D3 D33 D56 1 0.15140 -0.12277 -0.11626 0.11585 0.11314 RFO step: Lambda0=2.015457246D-12 Lambda=-1.17579900D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013163 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34828 0.00000 0.00000 0.00008 0.00008 4.34836 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34829 0.00000 0.00000 0.00000 0.00000 4.34830 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R14 2.63218 -0.00002 0.00000 -0.00007 -0.00007 2.63211 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68447 -0.00002 0.00000 -0.00008 -0.00008 2.68439 R23 2.68432 0.00001 0.00000 0.00008 0.00008 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69847 0.00000 0.00000 0.00000 0.00000 1.69848 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10607 0.00000 0.00000 0.00001 0.00001 2.10608 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64393 A9 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A10 1.69843 0.00000 0.00000 0.00006 0.00006 1.69850 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78474 0.00000 0.00000 0.00009 0.00009 1.78483 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03266 0.00000 0.00000 -0.00001 -0.00001 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86839 A26 1.54607 0.00000 0.00000 0.00000 0.00000 1.54607 A27 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A28 2.22088 0.00000 0.00000 -0.00001 -0.00001 2.22088 A29 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A30 2.03270 0.00000 0.00000 -0.00006 -0.00006 2.03264 A31 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83824 A43 1.84715 0.00000 0.00000 0.00007 0.00007 1.84721 A44 1.84722 -0.00001 0.00000 -0.00001 -0.00001 1.84720 A45 1.87256 0.00001 0.00000 0.00004 0.00004 1.87261 A46 1.91796 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A47 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A49 1.91224 0.00000 0.00000 -0.00004 -0.00004 1.91220 A50 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D2 -2.98729 0.00000 0.00000 0.00006 0.00006 -2.98723 D3 0.58092 0.00000 0.00000 0.00002 0.00002 0.58095 D4 1.73967 0.00000 0.00000 0.00002 0.00002 1.73969 D5 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D6 -2.81020 0.00000 0.00000 0.00000 0.00000 -2.81020 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D9 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -3.03996 0.00000 0.00000 0.00011 0.00011 -3.03985 D12 0.99639 0.00000 0.00000 0.00013 0.00013 0.99653 D13 -1.00152 0.00000 0.00000 0.00009 0.00009 -1.00143 D14 -0.92581 0.00000 0.00000 0.00010 0.00010 -0.92570 D15 3.11055 0.00000 0.00000 0.00012 0.00012 3.11067 D16 1.11263 0.00000 0.00000 0.00009 0.00009 1.11272 D17 1.11966 0.00000 0.00000 0.00011 0.00011 1.11976 D18 -1.12717 0.00000 0.00000 0.00013 0.00013 -1.12705 D19 -3.12509 0.00000 0.00000 0.00009 0.00009 -3.12500 D20 -0.55056 0.00000 0.00000 0.00011 0.00011 -0.55045 D21 -2.72548 0.00000 0.00000 0.00008 0.00008 -2.72540 D22 1.55804 0.00000 0.00000 0.00008 0.00008 1.55812 D23 1.21333 0.00000 0.00000 0.00010 0.00010 1.21343 D24 -0.96159 0.00000 0.00000 0.00008 0.00008 -0.96152 D25 -2.96126 0.00000 0.00000 0.00007 0.00007 -2.96119 D26 3.00527 0.00000 0.00000 0.00007 0.00007 3.00535 D27 0.83034 0.00000 0.00000 0.00005 0.00005 0.83040 D28 -1.16932 0.00000 0.00000 0.00005 0.00005 -1.16927 D29 1.15235 0.00000 0.00000 0.00001 0.00001 1.15235 D30 -1.73962 0.00000 0.00000 -0.00006 -0.00006 -1.73968 D31 2.98722 0.00000 0.00000 0.00004 0.00004 2.98725 D32 0.09525 0.00000 0.00000 -0.00003 -0.00003 0.09522 D33 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D34 2.81027 0.00000 0.00000 -0.00008 -0.00008 2.81019 D35 -0.99666 0.00000 0.00000 0.00016 0.00016 -0.99650 D36 3.03971 0.00000 0.00000 0.00017 0.00017 3.03988 D37 1.00123 0.00000 0.00000 0.00023 0.00023 1.00146 D38 -3.11078 0.00000 0.00000 0.00013 0.00013 -3.11065 D39 0.92560 0.00000 0.00000 0.00014 0.00014 0.92573 D40 -1.11288 0.00000 0.00000 0.00020 0.00020 -1.11269 D41 1.12693 0.00000 0.00000 0.00014 0.00014 1.12707 D42 -1.11988 0.00000 0.00000 0.00015 0.00015 -1.11973 D43 3.12482 0.00000 0.00000 0.00021 0.00021 3.12503 D44 2.72530 0.00000 0.00000 0.00014 0.00014 2.72544 D45 -1.55822 0.00000 0.00000 0.00015 0.00015 -1.55807 D46 0.55035 0.00000 0.00000 0.00014 0.00014 0.55050 D47 0.96146 0.00000 0.00000 0.00008 0.00008 0.96153 D48 2.96112 0.00000 0.00000 0.00008 0.00008 2.96121 D49 -1.21349 0.00000 0.00000 0.00008 0.00008 -1.21341 D50 -0.83048 0.00000 0.00000 0.00010 0.00010 -0.83039 D51 1.16918 0.00000 0.00000 0.00010 0.00010 1.16928 D52 -3.00543 0.00000 0.00000 0.00010 0.00010 -3.00533 D53 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D54 1.77303 0.00000 0.00000 -0.00017 -0.00017 1.77286 D55 -1.91772 0.00000 0.00000 -0.00024 -0.00024 -1.91796 D56 -1.77277 0.00000 0.00000 -0.00010 -0.00010 -1.77286 D57 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D58 2.59255 0.00000 0.00000 -0.00017 -0.00017 2.59238 D59 1.91798 0.00000 0.00000 -0.00007 -0.00007 1.91792 D60 -2.59232 0.00000 0.00000 -0.00007 -0.00007 -2.59240 D61 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D62 2.16075 0.00000 0.00000 -0.00008 -0.00008 2.16068 D63 -2.47163 0.00000 0.00000 -0.00009 -0.00009 -2.47172 D64 0.18731 0.00000 0.00000 -0.00011 -0.00011 0.18720 D65 -2.16096 0.00000 0.00000 0.00031 0.00031 -2.16065 D66 -0.18751 0.00000 0.00000 0.00035 0.00035 -0.18716 D67 2.47142 0.00000 0.00000 0.00031 0.00031 2.47173 D68 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00003 D69 2.16744 0.00000 0.00000 -0.00015 -0.00015 2.16729 D70 -2.09719 0.00000 0.00000 -0.00016 -0.00016 -2.09735 D71 -2.16717 0.00000 0.00000 -0.00018 -0.00018 -2.16734 D72 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D73 2.01868 0.00000 0.00000 -0.00016 -0.00016 2.01852 D74 2.09747 0.00000 0.00000 -0.00018 -0.00018 2.09729 D75 -2.01842 0.00000 0.00000 -0.00016 -0.00016 -2.01858 D76 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D77 -0.30179 0.00000 0.00000 0.00033 0.00033 -0.30147 D78 1.78283 0.00001 0.00000 0.00039 0.00039 1.78322 D79 -2.37641 0.00000 0.00000 0.00035 0.00035 -2.37606 D80 0.30187 0.00000 0.00000 -0.00042 -0.00042 0.30145 D81 -1.78278 0.00000 0.00000 -0.00045 -0.00045 -1.78323 D82 2.37646 0.00000 0.00000 -0.00041 -0.00041 2.37605 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-5.877980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3154 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0009 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6689 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4811 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9479 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.313 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9995 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6705 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4811 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1915 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5851 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0503 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2581 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4627 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.951 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0505 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5834 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2606 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2472 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9489 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4651 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1646 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0585 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9631 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.164 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9621 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1852 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8336 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8377 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.29 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8912 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5604 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8882 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5633 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5855 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0273 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1593 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2845 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6758 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4563 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0037 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7554 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7534 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1769 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0892 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3828 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0449 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2211 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7491 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1516 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5824 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0544 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5445 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1587 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2689 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5189 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0953 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6676 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1894 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5752 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9971 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0245 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6731 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1548 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4572 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2859 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0164 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1045 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1627 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3664 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2344 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0328 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7635 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5684 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1645 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0392 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1483 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2792 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5329 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0874 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6599 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.528 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5832 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9893 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1986 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0087 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5871 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8771 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.572 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5422 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8924 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5293 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0066 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.802 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6138 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7323 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8139 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7436 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6019 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0083 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1852 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1602 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1694 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0074 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.662 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1762 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.647 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0077 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2915 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1487 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1581 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2961 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.146 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785024 -0.704913 1.529518 2 6 0 1.108147 -1.365961 0.358766 3 6 0 1.107387 1.366822 0.357674 4 6 0 0.784671 0.706522 1.528965 5 1 0 0.318155 -1.244339 2.349756 6 1 0 0.317504 1.246344 2.348771 7 6 0 -0.716152 -0.692282 -0.871165 8 1 0 -0.387806 -1.346938 -1.666809 9 6 0 -0.716634 0.691129 -0.871579 10 1 0 -0.388829 1.345531 -1.667656 11 1 0 0.969693 2.445709 0.304712 12 1 0 0.971077 -2.444968 0.306636 13 6 0 2.115502 0.779163 -0.607964 14 1 0 1.944282 1.171591 -1.619396 15 1 0 3.112634 1.140671 -0.321199 16 6 0 2.116014 -0.778497 -0.607257 17 1 0 1.945182 -1.171937 -1.618359 18 1 0 3.113339 -1.139104 -0.320032 19 8 0 -1.780032 -1.144775 -0.094277 20 8 0 -1.780730 1.143287 -0.094844 21 6 0 -2.578780 -0.000873 0.173083 22 1 0 -3.467309 -0.001260 -0.483042 23 1 0 -2.877606 -0.000723 1.225032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401920 2.732783 0.000000 4 C 1.411435 2.401913 1.382774 0.000000 5 H 1.087077 2.145441 3.377786 2.167300 0.000000 6 H 2.167292 3.377777 2.145436 1.087077 2.490684 7 C 2.831426 2.301010 3.012516 3.157490 3.427666 8 H 3.464713 2.518173 3.701166 3.975471 4.079425 9 C 3.157400 3.012507 2.301017 2.831389 3.897925 10 H 3.975447 3.701286 2.518150 3.464653 4.831858 11 H 3.385361 3.814567 1.088927 2.134900 4.268859 12 H 2.134911 1.088927 3.814568 3.385369 2.458079 13 C 2.922582 2.559471 1.514627 2.518502 4.009130 14 H 3.844581 3.324367 2.155762 3.387205 4.922923 15 H 3.499872 3.280782 2.129091 3.005163 4.542179 16 C 2.518483 1.514632 2.559455 2.922532 3.491880 17 H 3.387212 2.155759 3.324440 3.844612 4.289334 18 H 3.005063 2.129090 3.280669 3.499688 3.866767 19 O 3.067524 2.931851 3.853513 3.555265 3.222670 20 O 3.554925 3.853271 2.931887 3.067377 4.010255 21 C 3.694695 3.935909 3.936051 3.694811 3.830972 22 H 4.756875 4.848283 4.848329 4.756938 4.888735 23 H 3.742119 4.301223 4.301472 3.742304 3.608943 6 7 8 9 10 6 H 0.000000 7 C 3.898039 0.000000 8 H 4.831921 1.081404 0.000000 9 C 3.427588 1.383411 2.212292 0.000000 10 H 4.079269 2.212288 2.692469 1.081405 0.000000 11 H 2.458048 3.751233 4.484849 2.702945 2.635567 12 H 4.268871 2.702937 2.635664 3.751222 4.484981 13 C 3.491896 3.201983 3.450799 2.845740 2.777660 14 H 4.289329 3.333434 3.432765 2.805450 2.340084 15 H 3.866867 4.280396 4.500217 3.894650 3.757015 16 C 4.009079 2.845742 2.777569 3.202118 3.451112 17 H 4.922960 2.805542 2.340044 3.333760 3.433319 18 H 4.541978 3.894663 3.756997 4.280496 4.500520 19 O 4.010685 1.392891 2.109981 2.259547 3.257696 20 O 3.222493 2.259494 3.257688 1.392862 2.109983 21 C 3.831140 2.244523 3.161877 2.244499 3.161805 22 H 4.888813 2.863042 3.563073 2.862966 3.562891 23 H 3.609251 3.089365 4.046497 3.089374 4.046486 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218836 3.541360 0.000000 14 H 2.505073 4.211440 1.098321 0.000000 15 H 2.585941 4.223417 1.098724 1.746802 0.000000 16 C 3.541362 2.218830 1.557660 2.203806 2.181350 17 H 4.211549 2.505014 2.203792 2.343529 2.897193 18 H 4.223317 2.585978 2.181360 2.897301 2.279775 19 O 4.540017 3.069175 4.374997 4.643496 5.404900 20 O 3.069328 4.539736 3.946707 4.025018 4.898597 21 C 4.312163 4.311952 4.822321 5.004573 5.825774 22 H 5.127884 5.127823 5.638478 5.652627 6.680258 23 H 4.651207 4.650822 5.375800 5.719763 6.290993 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098723 1.746804 0.000000 19 O 3.946705 4.025019 4.898579 0.000000 20 O 4.374978 4.643681 5.404806 2.288062 0.000000 21 C 4.822315 5.004687 5.825715 1.420561 1.420483 22 H 5.638529 5.652829 6.680283 2.075010 2.074906 23 H 5.375728 5.719780 6.290830 2.062546 2.062515 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.807005 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813483 0.705512 1.466833 2 6 0 -1.102742 1.366366 0.287148 3 6 0 -1.102915 -1.366417 0.286765 4 6 0 -0.813612 -0.705923 1.466644 5 1 0 -0.370085 1.244991 2.299957 6 1 0 -0.370284 -1.245692 2.299618 7 6 0 0.755765 0.691735 -0.889911 8 1 0 0.450550 1.346296 -1.694789 9 6 0 0.755770 -0.691676 -0.889963 10 1 0 0.450647 -1.346173 -1.694929 11 1 0 -0.964142 -2.445366 0.238037 12 1 0 -0.963856 2.445312 0.238690 13 6 0 -2.082780 -0.778664 -0.707471 14 1 0 -1.882828 -1.171415 -1.713490 15 1 0 -3.087837 -1.139752 -0.449263 16 6 0 -2.082762 0.778997 -0.707170 17 1 0 -1.882930 1.172114 -1.713069 18 1 0 -3.087770 1.140023 -0.448689 19 8 0 1.797140 1.144063 -0.083014 20 8 0 1.797046 -1.143999 -0.082985 21 6 0 2.587507 -0.000045 0.207379 22 1 0 3.494446 -0.000136 -0.423054 23 1 0 2.856111 -0.000022 1.267447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534609 0.9990881 0.9274549 ********************************************************************** 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 -- -19.16814 -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 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 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 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69176 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07615 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32936 1.39990 1.41501 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56393 1.58412 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67980 1.73244 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02324 2.05929 2.07783 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18117 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55036 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67412 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80348 2.88869 2.89676 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00084 -0.00049 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0.00015 173 2PX 0.00530 -0.00185 0.02630 0.00031 -0.00040 174 2PY 0.00750 0.01887 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01217 -0.00008 0.00063 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00661 0.00501 -0.00346 -0.01725 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 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0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21157 188 23 H 1S -0.00071 -0.01251 0.22384 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72127 6 3S 0.49775 7 3PX 0.40279 8 3PY 0.20001 9 3PZ 0.21535 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72575 20 2PZ 0.69715 21 3S 0.58678 22 3PX 0.33968 23 3PY 0.24543 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72573 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60697 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40279 53 3PY 0.20003 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64390 70 3S 0.48908 71 3PX 0.27375 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75456 86 2PZ 0.64391 87 3S 0.48908 88 3PX 0.27377 89 3PY 0.17608 90 3PZ 0.24775 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27241 111 3PZ 0.30476 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96623 145 2PZ 1.04402 146 3S 1.01133 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60068 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90462 159 2PY 0.96628 160 2PZ 1.04401 161 3S 1.01129 162 3PX 0.48631 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71162 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863734 0.567556 -0.040452 0.513844 0.366955 -0.050069 2 C 0.567556 4.996749 -0.023076 -0.040452 -0.049075 0.005863 3 C -0.040452 -0.023076 4.996740 0.567561 0.005862 -0.049074 4 C 0.513844 -0.040452 0.567561 4.863725 -0.050069 0.366954 5 H 0.366955 -0.049075 0.005862 -0.050069 0.612027 -0.007056 6 H -0.050069 0.005863 -0.049074 0.366954 -0.007056 0.612028 7 C -0.014278 0.108681 -0.005100 -0.027140 0.000046 0.000247 8 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 9 C -0.027141 -0.005099 0.108686 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025386 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361727 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030118 -0.035089 0.371244 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001628 -0.037710 0.003489 0.000016 -0.000185 15 H 0.001826 0.002206 -0.034289 -0.005805 -0.000002 -0.000064 16 C -0.024795 0.371238 -0.035092 -0.030115 0.005622 -0.000116 17 H 0.003490 -0.037708 0.001630 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034291 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001622 -0.020450 -0.000062 0.002494 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020448 0.001624 -0.000013 0.000456 21 C 0.002095 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000088 0.000087 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027141 0.001155 0.007059 -0.038390 2 C 0.108681 -0.025385 -0.005099 0.001566 0.000197 0.361729 3 C -0.005100 0.001566 0.108686 -0.025386 0.361727 0.000197 4 C -0.027140 0.001155 -0.014284 -0.000242 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925868 0.363408 0.511367 -0.045554 0.000944 -0.008926 8 H 0.363408 0.566958 -0.045552 -0.000241 -0.000045 0.000007 9 C 0.511367 -0.045552 4.925871 0.363410 -0.008925 0.000944 10 H -0.045554 -0.000241 0.363410 0.566958 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008925 0.000007 0.610157 -0.000003 12 H -0.008926 0.000007 0.000944 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000177 -0.016330 -0.002067 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016332 -0.002064 -0.008676 0.000177 0.005215 -0.053191 17 H -0.005288 0.007911 0.000464 -0.000510 -0.000165 -0.001212 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232638 -0.034865 -0.040898 0.002094 -0.000014 0.000695 20 O -0.040901 0.002095 0.232643 -0.034864 0.000694 -0.000014 21 C -0.062510 0.005511 -0.062518 0.005510 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005052 0.000722 0.000000 0.000000 23 H 0.005086 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030118 0.000899 0.001826 -0.024795 0.003490 -0.005806 2 C -0.035089 0.001628 0.002206 0.371238 -0.037708 -0.034291 3 C 0.371244 -0.037710 -0.034289 -0.035092 0.001630 0.002205 4 C -0.024795 0.003489 -0.005805 -0.030115 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016332 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 9 C -0.016330 -0.005288 0.002106 -0.008676 0.000464 0.000388 10 H -0.002067 0.007912 -0.000275 0.000177 -0.000510 0.000014 11 H -0.053191 -0.001211 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 13 C 5.075071 0.356910 0.368642 0.329150 -0.028746 -0.035153 14 H 0.356910 0.625249 -0.043450 -0.028744 -0.011487 0.004712 15 H 0.368642 -0.043450 0.601474 -0.035153 0.004711 -0.010679 16 C 0.329150 -0.028744 -0.035153 5.075073 0.356914 0.368641 17 H -0.028746 -0.011487 0.004711 0.356914 0.625243 -0.043449 18 H -0.035153 0.004712 -0.010679 0.368641 -0.043449 0.601473 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001622 0.002497 0.002095 0.000173 -0.000026 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000062 -0.020448 0.001062 -0.000105 0.000223 4 C 0.002494 0.001624 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000456 0.000109 0.000002 0.000087 7 C 0.232638 -0.040901 -0.062510 0.005053 0.005086 8 H -0.034865 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232643 -0.062518 0.005052 0.005088 10 H 0.002094 -0.034864 0.005510 0.000722 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198923 -0.046027 0.265655 -0.050476 -0.034071 20 O -0.046027 8.198865 0.265683 -0.050485 -0.034073 21 C 0.265655 0.265683 4.653415 0.344918 0.370049 22 H -0.050476 -0.050485 0.344918 0.685974 -0.067634 23 H -0.034071 -0.034073 0.370049 -0.067634 0.603033 Mulliken charges: 1 1 C -0.101587 2 C -0.147906 3 C -0.147909 4 C -0.101580 5 H 0.123302 6 H 0.123302 7 C 0.078408 8 H 0.160064 9 C 0.078398 10 H 0.160067 11 H 0.124724 12 H 0.124727 13 C -0.278291 14 H 0.127345 15 H 0.149026 16 C -0.278295 17 H 0.127346 18 H 0.149027 19 O -0.478353 20 O -0.478320 21 C 0.207916 22 H 0.126004 23 H 0.152585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021715 2 C -0.023179 3 C -0.023185 4 C 0.021722 7 C 0.238472 9 C 0.238465 13 C -0.001921 16 C -0.001921 19 O -0.478353 20 O -0.478320 21 C 0.486506 Electronic spatial extent (au): = 1485.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3029 ZZ= -62.1439 XY= -0.0011 XZ= 2.8237 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3018 ZZ= 1.8572 XY= -0.0011 XZ= 2.8237 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7707 YYY= -0.0004 ZZZ= -0.9035 XYY= -4.0794 XXY= -0.0020 XXZ= 0.4500 XZZ= 11.0210 YZZ= -0.0004 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8678 YYYY= -453.5168 ZZZZ= -374.8105 XXXY= -0.0074 XXXZ= 18.8585 YYYX= -0.0010 YYYZ= 0.0001 ZZZX= 10.3994 ZZZY= -0.0004 XXYY= -281.2151 XXZZ= -255.2184 YYZZ= -134.4985 XXYZ= 0.0028 YYXZ= 1.1863 ZZXY= -0.0007 N-N= 6.491505229308D+02 E-N=-2.463408916166D+03 KE= 4.958692261606D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026238 2 O -19.168138 29.026382 3 O -10.286018 15.888300 4 O -10.237378 15.880868 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887769 8 O -10.184999 15.891273 9 O -10.184983 15.885145 10 O -10.169178 15.876564 11 O -10.168689 15.886140 12 O -1.102105 2.290452 13 O -1.006395 2.783780 14 O -0.830584 1.393776 15 O -0.761092 1.732912 16 O -0.735993 1.473513 17 O -0.729959 1.511907 18 O -0.641459 1.871402 19 O -0.607841 1.695439 20 O -0.606734 1.506420 21 O -0.585295 1.405905 22 O -0.528803 1.344211 23 O -0.500671 1.235680 24 O -0.494693 0.988527 25 O -0.470842 1.372474 26 O -0.453090 1.129608 27 O -0.451444 1.558081 28 O -0.439888 1.455837 29 O -0.408474 1.373781 30 O -0.397518 1.222892 31 O -0.388481 1.334923 32 O -0.379522 1.738408 33 O -0.362687 1.577565 34 O -0.351209 2.029726 35 O -0.345824 1.372117 36 O -0.328482 2.079925 37 O -0.322519 1.475218 38 O -0.317247 1.376119 39 O -0.274642 1.485823 40 O -0.196484 1.364484 41 O -0.190527 1.731164 42 V -0.004620 1.485920 43 V 0.015427 1.609477 44 V 0.081003 0.915258 45 V 0.109309 1.687727 46 V 0.112678 1.183794 47 V 0.119654 0.934094 48 V 0.130579 1.027817 49 V 0.133832 1.168447 50 V 0.145672 1.769714 51 V 0.154503 1.476343 52 V 0.169649 1.340548 53 V 0.171647 1.166143 54 V 0.175194 1.480448 55 V 0.180013 1.673764 56 V 0.197231 1.280067 57 V 0.203000 1.210222 58 V 0.212518 2.247544 59 V 0.242898 1.377368 60 V 0.243185 1.426368 61 V 0.247892 1.298395 62 V 0.305766 1.659868 63 V 0.317430 1.461588 64 V 0.328655 1.784553 65 V 0.375844 2.420508 66 V 0.435525 1.974878 67 V 0.470783 1.836124 68 V 0.482679 1.849438 69 V 0.487317 1.723583 70 V 0.505743 1.943830 71 V 0.530409 2.088149 72 V 0.534108 2.109570 73 V 0.546822 2.682739 74 V 0.570170 2.010577 75 V 0.573647 2.105109 76 V 0.582501 1.893009 77 V 0.582919 2.333135 78 V 0.605964 2.037550 79 V 0.626451 1.941504 80 V 0.646682 2.544736 81 V 0.651714 2.585754 82 V 0.680287 2.396479 83 V 0.691757 2.207341 84 V 0.725478 2.420008 85 V 0.738147 2.502918 86 V 0.747084 2.102143 87 V 0.763061 2.595522 88 V 0.804857 2.689953 89 V 0.813021 2.493310 90 V 0.824742 2.636380 91 V 0.835674 2.550339 92 V 0.847828 2.543988 93 V 0.849115 2.717480 94 V 0.859134 2.467405 95 V 0.866606 2.758920 96 V 0.882318 2.477219 97 V 0.888055 2.763383 98 V 0.891082 2.716571 99 V 0.897258 2.421061 100 V 0.904018 2.640357 101 V 0.919498 2.645921 102 V 0.950562 2.581700 103 V 0.962273 2.723200 104 V 0.973375 2.502543 105 V 0.985588 2.702020 106 V 1.011344 2.626693 107 V 1.053456 2.444024 108 V 1.076153 2.863335 109 V 1.120410 2.670510 110 V 1.129692 2.448621 111 V 1.140317 2.491304 112 V 1.148135 2.912172 113 V 1.199612 2.731615 114 V 1.202989 2.409963 115 V 1.251525 2.442990 116 V 1.290004 2.615861 117 V 1.314308 3.087362 118 V 1.329358 2.513843 119 V 1.399900 2.550894 120 V 1.415015 2.593758 121 V 1.441395 2.613860 122 V 1.462977 2.614773 123 V 1.486727 2.665780 124 V 1.533138 2.751289 125 V 1.563931 2.815492 126 V 1.584123 2.784668 127 V 1.628997 2.826434 128 V 1.644052 2.794701 129 V 1.679804 2.874975 130 V 1.732438 2.883955 131 V 1.746828 2.873326 132 V 1.759794 3.108741 133 V 1.792189 3.008111 134 V 1.857998 3.081146 135 V 1.870872 3.167674 136 V 1.893837 3.375123 137 V 1.898630 3.265920 138 V 1.944178 3.272796 139 V 1.961285 3.454012 140 V 1.963132 3.440142 141 V 1.988857 3.731116 142 V 2.013181 3.677487 143 V 2.015464 3.676542 144 V 2.023236 3.500520 145 V 2.059292 3.569025 146 V 2.077828 3.498396 147 V 2.098824 3.469730 148 V 2.113562 3.535524 149 V 2.181173 3.674525 150 V 2.183675 3.631470 151 V 2.237860 3.551357 152 V 2.261899 3.625809 153 V 2.278280 3.581100 154 V 2.279650 3.534008 155 V 2.316301 3.724550 156 V 2.318618 3.591499 157 V 2.372412 3.754141 158 V 2.414599 3.847209 159 V 2.448601 3.809398 160 V 2.459894 3.794901 161 V 2.464049 3.874369 162 V 2.482321 3.840106 163 V 2.510899 4.035258 164 V 2.550362 3.953446 165 V 2.590769 4.382728 166 V 2.633653 4.414849 167 V 2.648765 4.252940 168 V 2.674125 4.230548 169 V 2.691904 4.389525 170 V 2.701517 4.314771 171 V 2.754776 4.306879 172 V 2.767548 4.287495 173 V 2.803484 4.638585 174 V 2.888695 4.501824 175 V 2.896764 4.660132 176 V 2.943395 4.756894 177 V 3.132764 4.935509 178 V 3.137579 4.878365 179 V 4.011830 10.923793 180 V 4.124343 10.774019 181 V 4.127736 10.127317 182 V 4.223113 10.317828 183 V 4.288378 10.231898 184 V 4.360772 10.435685 185 V 4.379931 10.329975 186 V 4.448627 10.394575 187 V 4.508999 10.502675 188 V 4.603270 10.567506 189 V 4.870974 11.529749 Total kinetic energy from orbitals= 4.958692261606D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|JR3915|24-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.785024274,-0.7049131492,1.5295181951|C,1.1081474679,-1.365961451 7,0.3587661468|C,1.1073874535,1.3668215092,0.3576740057|C,0.7846708785 ,0.7065216242,1.5289646737|H,0.3181554178,-1.2443388313,2.3497557744|H ,0.3175044366,1.246344449,2.3487710647|C,-0.7161524626,-0.6922818676,- 0.8711651256|H,-0.3878063209,-1.3469378144,-1.6668094959|C,-0.71663393 88,0.6911288501,-0.8715787485|H,-0.3888293989,1.3455305235,-1.66765606 73|H,0.9696927653,2.4457089569,0.3047124115|H,0.9710770642,-2.44496822 12,0.3066364907|C,2.1155018548,0.7791634671,-0.6079644637|H,1.94428209 32,1.1715911238,-1.6193955345|H,3.112634464,1.1406710531,-0.3211993637 |C,2.1160136835,-0.7784967255,-0.6072567614|H,1.9451815364,-1.17193712 64,-1.6183588652|H,3.1133388677,-1.1391038558,-0.3200316227|O,-1.78003 19274,-1.1447745533,-0.094277006|O,-1.780729756,1.1432868786,-0.094844 0749|C,-2.5787803766,-0.000872665,0.1730834081|H,-3.4673085256,-0.0012 599555,-0.483042007|H,-2.8776055507,-0.0007232185,1.2250319658||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.402e-009|RMSF=5.94 3e-006|Dipole=0.0624033,-0.0000218,-0.4249721|Quadrupole=0.451513,-1.7 113498,1.2598368,-0.0006107,-2.1259308,-0.000163|PG=C01 [X(C9H12O2)]|| @ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 38 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 20:21:52 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.785024274,-0.7049131492,1.5295181951 C,0,1.1081474679,-1.3659614517,0.3587661468 C,0,1.1073874535,1.3668215092,0.3576740057 C,0,0.7846708785,0.7065216242,1.5289646737 H,0,0.3181554178,-1.2443388313,2.3497557744 H,0,0.3175044366,1.246344449,2.3487710647 C,0,-0.7161524626,-0.6922818676,-0.8711651256 H,0,-0.3878063209,-1.3469378144,-1.6668094959 C,0,-0.7166339388,0.6911288501,-0.8715787485 H,0,-0.3888293989,1.3455305235,-1.6676560673 H,0,0.9696927653,2.4457089569,0.3047124115 H,0,0.9710770642,-2.4449682212,0.3066364907 C,0,2.1155018548,0.7791634671,-0.6079644637 H,0,1.9442820932,1.1715911238,-1.6193955345 H,0,3.112634464,1.1406710531,-0.3211993637 C,0,2.1160136835,-0.7784967255,-0.6072567614 H,0,1.9451815364,-1.1719371264,-1.6183588652 H,0,3.1133388677,-1.1391038558,-0.3200316227 O,0,-1.7800319274,-1.1447745533,-0.094277006 O,0,-1.780729756,1.1432868786,-0.0948440749 C,0,-2.5787803766,-0.000872665,0.1730834081 H,0,-3.4673085256,-0.0012599555,-0.483042007 H,0,-2.8776055507,-0.0007232185,1.2250319658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7624 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3154 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0009 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6689 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4811 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1917 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9479 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.313 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.9995 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6705 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4811 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1915 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9487 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5413 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7617 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1303 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5851 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0503 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2581 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2476 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4627 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.951 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0505 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5834 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2606 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2472 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9489 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4651 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1646 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0585 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.825 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3235 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9631 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1843 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8258 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.164 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0582 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9621 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1852 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8336 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8377 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.29 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8912 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5604 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8882 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5633 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5855 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0273 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1593 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2845 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6758 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4563 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0125 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0037 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7554 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7534 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0017 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1769 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0892 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3828 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0449 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2211 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7491 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1516 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5824 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0544 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5445 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1587 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2689 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5189 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0953 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6676 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.1894 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5752 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9971 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0245 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6731 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1548 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4572 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2859 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0164 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.1045 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1627 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3664 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2344 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0328 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7635 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5684 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1645 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0392 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1483 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2792 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5329 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0874 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6599 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.528 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5832 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9893 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1986 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0087 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5871 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8771 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.572 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0063 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5422 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8924 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5293 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0066 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.802 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6138 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7323 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8139 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7436 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6019 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0083 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1852 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1602 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1694 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0074 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.662 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1762 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.647 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0077 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2915 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1487 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1581 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2961 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.146 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785024 -0.704913 1.529518 2 6 0 1.108147 -1.365961 0.358766 3 6 0 1.107387 1.366822 0.357674 4 6 0 0.784671 0.706522 1.528965 5 1 0 0.318155 -1.244339 2.349756 6 1 0 0.317504 1.246344 2.348771 7 6 0 -0.716152 -0.692282 -0.871165 8 1 0 -0.387806 -1.346938 -1.666809 9 6 0 -0.716634 0.691129 -0.871579 10 1 0 -0.388829 1.345531 -1.667656 11 1 0 0.969693 2.445709 0.304712 12 1 0 0.971077 -2.444968 0.306636 13 6 0 2.115502 0.779163 -0.607964 14 1 0 1.944282 1.171591 -1.619396 15 1 0 3.112634 1.140671 -0.321199 16 6 0 2.116014 -0.778497 -0.607257 17 1 0 1.945182 -1.171937 -1.618359 18 1 0 3.113339 -1.139104 -0.320032 19 8 0 -1.780032 -1.144775 -0.094277 20 8 0 -1.780730 1.143287 -0.094844 21 6 0 -2.578780 -0.000873 0.173083 22 1 0 -3.467309 -0.001260 -0.483042 23 1 0 -2.877606 -0.000723 1.225032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401920 2.732783 0.000000 4 C 1.411435 2.401913 1.382774 0.000000 5 H 1.087077 2.145441 3.377786 2.167300 0.000000 6 H 2.167292 3.377777 2.145436 1.087077 2.490684 7 C 2.831426 2.301010 3.012516 3.157490 3.427666 8 H 3.464713 2.518173 3.701166 3.975471 4.079425 9 C 3.157400 3.012507 2.301017 2.831389 3.897925 10 H 3.975447 3.701286 2.518150 3.464653 4.831858 11 H 3.385361 3.814567 1.088927 2.134900 4.268859 12 H 2.134911 1.088927 3.814568 3.385369 2.458079 13 C 2.922582 2.559471 1.514627 2.518502 4.009130 14 H 3.844581 3.324367 2.155762 3.387205 4.922923 15 H 3.499872 3.280782 2.129091 3.005163 4.542179 16 C 2.518483 1.514632 2.559455 2.922532 3.491880 17 H 3.387212 2.155759 3.324440 3.844612 4.289334 18 H 3.005063 2.129090 3.280669 3.499688 3.866767 19 O 3.067524 2.931851 3.853513 3.555265 3.222670 20 O 3.554925 3.853271 2.931887 3.067377 4.010255 21 C 3.694695 3.935909 3.936051 3.694811 3.830972 22 H 4.756875 4.848283 4.848329 4.756938 4.888735 23 H 3.742119 4.301223 4.301472 3.742304 3.608943 6 7 8 9 10 6 H 0.000000 7 C 3.898039 0.000000 8 H 4.831921 1.081404 0.000000 9 C 3.427588 1.383411 2.212292 0.000000 10 H 4.079269 2.212288 2.692469 1.081405 0.000000 11 H 2.458048 3.751233 4.484849 2.702945 2.635567 12 H 4.268871 2.702937 2.635664 3.751222 4.484981 13 C 3.491896 3.201983 3.450799 2.845740 2.777660 14 H 4.289329 3.333434 3.432765 2.805450 2.340084 15 H 3.866867 4.280396 4.500217 3.894650 3.757015 16 C 4.009079 2.845742 2.777569 3.202118 3.451112 17 H 4.922960 2.805542 2.340044 3.333760 3.433319 18 H 4.541978 3.894663 3.756997 4.280496 4.500520 19 O 4.010685 1.392891 2.109981 2.259547 3.257696 20 O 3.222493 2.259494 3.257688 1.392862 2.109983 21 C 3.831140 2.244523 3.161877 2.244499 3.161805 22 H 4.888813 2.863042 3.563073 2.862966 3.562891 23 H 3.609251 3.089365 4.046497 3.089374 4.046486 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218836 3.541360 0.000000 14 H 2.505073 4.211440 1.098321 0.000000 15 H 2.585941 4.223417 1.098724 1.746802 0.000000 16 C 3.541362 2.218830 1.557660 2.203806 2.181350 17 H 4.211549 2.505014 2.203792 2.343529 2.897193 18 H 4.223317 2.585978 2.181360 2.897301 2.279775 19 O 4.540017 3.069175 4.374997 4.643496 5.404900 20 O 3.069328 4.539736 3.946707 4.025018 4.898597 21 C 4.312163 4.311952 4.822321 5.004573 5.825774 22 H 5.127884 5.127823 5.638478 5.652627 6.680258 23 H 4.651207 4.650822 5.375800 5.719763 6.290993 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098723 1.746804 0.000000 19 O 3.946705 4.025019 4.898579 0.000000 20 O 4.374978 4.643681 5.404806 2.288062 0.000000 21 C 4.822315 5.004687 5.825715 1.420561 1.420483 22 H 5.638529 5.652829 6.680283 2.075010 2.074906 23 H 5.375728 5.719780 6.290830 2.062546 2.062515 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.807005 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813483 0.705512 1.466833 2 6 0 -1.102742 1.366366 0.287148 3 6 0 -1.102915 -1.366417 0.286765 4 6 0 -0.813612 -0.705923 1.466644 5 1 0 -0.370085 1.244991 2.299957 6 1 0 -0.370284 -1.245692 2.299618 7 6 0 0.755765 0.691735 -0.889911 8 1 0 0.450550 1.346296 -1.694789 9 6 0 0.755770 -0.691676 -0.889963 10 1 0 0.450647 -1.346173 -1.694929 11 1 0 -0.964142 -2.445366 0.238037 12 1 0 -0.963856 2.445312 0.238690 13 6 0 -2.082780 -0.778664 -0.707471 14 1 0 -1.882828 -1.171415 -1.713490 15 1 0 -3.087837 -1.139752 -0.449263 16 6 0 -2.082762 0.778997 -0.707170 17 1 0 -1.882930 1.172114 -1.713069 18 1 0 -3.087770 1.140023 -0.448689 19 8 0 1.797140 1.144063 -0.083014 20 8 0 1.797046 -1.143999 -0.082985 21 6 0 2.587507 -0.000045 0.207379 22 1 0 3.494446 -0.000136 -0.423054 23 1 0 2.856111 -0.000022 1.267447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534609 0.9990881 0.9274549 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537260399103 1.333224864622 2.771911835846 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537260399103 1.333224864622 2.771911835846 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537260399103 1.333224864622 2.771911835846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537260399103 1.333224864622 2.771911835846 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083880523404 2.582057366338 0.542631232852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083880523404 2.582057366338 0.542631232852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083880523404 2.582057366338 0.542631232852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083880523404 2.582057366338 0.542631232852 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084207639514 -2.582154561530 0.541908210089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084207639514 -2.582154561530 0.541908210089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084207639514 -2.582154561530 0.541908210089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084207639514 -2.582154561530 0.541908210089 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537503850494 -1.334000565476 2.771556220212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537503850494 -1.334000565476 2.771556220212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537503850494 -1.334000565476 2.771556220212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537503850494 -1.334000565476 2.771556220212 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699358690476 2.352692160544 4.346289193970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699358690476 2.352692160544 4.346289193970 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699736179136 -2.354017592840 4.345648139302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699736179136 -2.354017592840 4.345648139302 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428189261401 1.307188910757 -1.681688483578 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428189261401 1.307188910757 -1.681688483578 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428189261401 1.307188910757 -1.681688483578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428189261401 1.307188910757 -1.681688483578 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851416607959 2.544130391208 -3.202687929968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851416607959 2.544130391208 -3.202687929968 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428198866139 -1.307078748415 -1.681786231777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428198866139 -1.307078748415 -1.681786231777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428198866139 -1.307078748415 -1.681786231777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428198866139 -1.307078748415 -1.681786231777 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851600003926 -2.543897997502 -3.202952020635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851600003926 -2.543897997502 -3.202952020635 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821964503939 -4.621072230469 0.449824358946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821964503939 -4.621072230469 0.449824358946 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821423062467 4.620969227591 0.451059475392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821423062467 4.620969227591 0.451059475392 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935883053886 -1.471461032807 -1.336925866305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935883053886 -1.471461032807 -1.336925866305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935883053886 -1.471461032807 -1.336925866305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935883053886 -1.471461032807 -1.336925866305 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558029826367 -2.213653355863 -3.238026422945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558029826367 -2.213653355863 -3.238026422945 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835165594966 -2.153818686387 -0.848984350960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835165594966 -2.153818686387 -0.848984350960 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935849731324 1.472090546740 -1.336357077744 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935849731324 1.472090546740 -1.336357077744 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935849731324 1.472090546740 -1.336357077744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935849731324 1.472090546740 -1.336357077744 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558222580400 2.214973905398 -3.237230711132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558222580400 2.214973905398 -3.237230711132 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835039516797 2.154332168639 -0.847900203304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835039516797 2.154332168639 -0.847900203304 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396101513544 2.161965531891 -0.156873933691 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396101513544 2.161965531891 -0.156873933691 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396101513544 2.161965531891 -0.156873933691 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396101513544 2.161965531891 -0.156873933691 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.395925012409 -2.161844279573 -0.156819857396 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.395925012409 -2.161844279573 -0.156819857396 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.395925012409 -2.161844279573 -0.156819857396 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.395925012409 -2.161844279573 -0.156819857396 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889680260753 -0.000084835523 0.391889936131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889680260753 -0.000084835523 0.391889936131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889680260753 -0.000084835523 0.391889936131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889680260753 -0.000084835523 0.391889936131 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603545022310 -0.000257213108 -0.799456320468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603545022310 -0.000257213108 -0.799456320468 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.397266969315 -0.000042463993 2.395128466134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.397266969315 -0.000042463993 2.395128466134 0.1612777588D+00 0.1000000000D+01 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 649.1505229308 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\jr3915\Desktop\TS lab\Exercise 2\endo_631G_Initial product_frozen_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) = -500.490586529 A.U. after 1 cycles NFock= 1 Conv=0.31D-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. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 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 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 0.43553 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 0.60596 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69176 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01134 Alpha virt. eigenvalues -- 1.05346 1.07615 1.12041 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19961 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32936 1.39990 1.41502 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56393 1.58412 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67980 1.73244 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85800 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02324 2.05929 2.07783 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18117 2.18367 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27828 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55036 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67412 2.69190 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80348 2.88869 2.89676 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28838 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00083 -0.00050 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-0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00103 0.00013 -0.00054 0.00143 -0.00418 37 3PX -0.00010 -0.00011 -0.00018 0.00077 -0.00116 38 3PY 0.00042 0.00003 -0.00038 0.00028 -0.00133 39 3PZ -0.00025 -0.00019 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 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0.00015 173 2PX 0.00530 -0.00185 0.02630 0.00031 -0.00040 174 2PY 0.00750 0.01887 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00034 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01217 -0.00008 0.00063 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00661 0.00501 -0.00346 -0.01725 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38990 174 2PY 0.00000 0.00000 0.00000 0.29479 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06346 0.00000 0.03569 187 2S -0.00075 0.01103 0.03861 0.00000 0.02493 188 23 H 1S -0.00195 0.03454 0.00451 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 187 2S 0.02201 0.01756 0.00000 0.00990 0.00634 188 23 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 189 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 189 2S -0.00220 0.00714 0.00000 0.00042 0.00000 186 187 188 189 186 22 H 1S 0.22402 187 2S 0.12519 0.21157 188 23 H 1S -0.00071 -0.01251 0.22384 189 2S -0.01130 -0.04312 0.11187 0.15545 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72127 6 3S 0.49775 7 3PX 0.40279 8 3PY 0.20001 9 3PZ 0.21535 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72575 20 2PZ 0.69715 21 3S 0.58678 22 3PX 0.33968 23 3PY 0.24543 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72573 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60697 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40279 53 3PY 0.20003 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64390 70 3S 0.48908 71 3PX 0.27375 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31108 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60645 85 2PY 0.75456 86 2PZ 0.64391 87 3S 0.48908 88 3PX 0.27377 89 3PY 0.17608 90 3PZ 0.24775 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27241 111 3PZ 0.30476 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96623 145 2PZ 1.04402 146 3S 1.01133 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60068 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90462 159 2PY 0.96628 160 2PZ 1.04401 161 3S 1.01129 162 3PX 0.48631 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71162 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10123 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33335 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863734 0.567556 -0.040452 0.513844 0.366955 -0.050069 2 C 0.567556 4.996748 -0.023076 -0.040452 -0.049075 0.005863 3 C -0.040452 -0.023076 4.996740 0.567561 0.005862 -0.049074 4 C 0.513844 -0.040452 0.567561 4.863726 -0.050069 0.366954 5 H 0.366955 -0.049075 0.005862 -0.050069 0.612027 -0.007056 6 H -0.050069 0.005863 -0.049074 0.366954 -0.007056 0.612027 7 C -0.014278 0.108681 -0.005100 -0.027140 0.000046 0.000247 8 H -0.000241 -0.025385 0.001566 0.001155 -0.000105 0.000012 9 C -0.027141 -0.005099 0.108686 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025386 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361727 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361729 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030118 -0.035089 0.371244 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001628 -0.037710 0.003489 0.000016 -0.000185 15 H 0.001826 0.002206 -0.034289 -0.005805 -0.000002 -0.000064 16 C -0.024795 0.371238 -0.035092 -0.030115 0.005622 -0.000116 17 H 0.003490 -0.037708 0.001630 0.000899 -0.000185 0.000016 18 H -0.005806 -0.034291 0.002205 0.001827 -0.000064 -0.000002 19 O 0.001622 -0.020450 -0.000062 0.002494 0.000455 -0.000013 20 O 0.002497 -0.000064 -0.020448 0.001624 -0.000013 0.000456 21 C 0.002095 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000026 0.000088 0.000087 7 8 9 10 11 12 1 C -0.014278 -0.000241 -0.027141 0.001155 0.007059 -0.038390 2 C 0.108681 -0.025385 -0.005099 0.001566 0.000197 0.361729 3 C -0.005100 0.001566 0.108686 -0.025386 0.361727 0.000197 4 C -0.027140 0.001155 -0.014284 -0.000242 -0.038391 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925868 0.363408 0.511367 -0.045554 0.000944 -0.008926 8 H 0.363408 0.566958 -0.045552 -0.000241 -0.000045 0.000007 9 C 0.511367 -0.045552 4.925872 0.363410 -0.008925 0.000944 10 H -0.045554 -0.000241 0.363410 0.566958 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008925 0.000007 0.610157 -0.000003 12 H -0.008926 0.000007 0.000944 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000177 -0.016330 -0.002067 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005288 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000543 -0.000109 16 C -0.016332 -0.002064 -0.008676 0.000177 0.005215 -0.053191 17 H -0.005288 0.007911 0.000464 -0.000510 -0.000165 -0.001212 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232638 -0.034865 -0.040898 0.002094 -0.000014 0.000695 20 O -0.040901 0.002095 0.232643 -0.034864 0.000694 -0.000014 21 C -0.062510 0.005511 -0.062518 0.005510 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005052 0.000722 0.000000 0.000000 23 H 0.005086 -0.000316 0.005088 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030118 0.000899 0.001826 -0.024795 0.003490 -0.005806 2 C -0.035089 0.001628 0.002206 0.371238 -0.037708 -0.034291 3 C 0.371244 -0.037710 -0.034289 -0.035092 0.001630 0.002205 4 C -0.024795 0.003489 -0.005805 -0.030115 0.000899 0.001827 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016332 -0.005288 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007911 -0.000275 9 C -0.016330 -0.005288 0.002106 -0.008676 0.000464 0.000388 10 H -0.002067 0.007912 -0.000275 0.000177 -0.000510 0.000014 11 H -0.053191 -0.001211 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 13 C 5.075071 0.356910 0.368642 0.329150 -0.028746 -0.035153 14 H 0.356910 0.625249 -0.043450 -0.028744 -0.011487 0.004712 15 H 0.368642 -0.043450 0.601474 -0.035153 0.004711 -0.010679 16 C 0.329150 -0.028744 -0.035153 5.075073 0.356914 0.368641 17 H -0.028746 -0.011487 0.004711 0.356914 0.625243 -0.043449 18 H -0.035153 0.004712 -0.010679 0.368641 -0.043449 0.601473 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001622 0.002497 0.002095 0.000173 -0.000026 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000062 -0.020448 0.001062 -0.000105 0.000223 4 C 0.002494 0.001624 0.002094 0.000173 -0.000026 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000456 0.000109 0.000002 0.000087 7 C 0.232638 -0.040901 -0.062510 0.005053 0.005086 8 H -0.034865 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232643 -0.062518 0.005052 0.005088 10 H 0.002094 -0.034864 0.005510 0.000722 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198923 -0.046027 0.265655 -0.050476 -0.034071 20 O -0.046027 8.198865 0.265683 -0.050485 -0.034073 21 C 0.265655 0.265683 4.653415 0.344918 0.370049 22 H -0.050476 -0.050485 0.344918 0.685974 -0.067634 23 H -0.034071 -0.034073 0.370049 -0.067634 0.603033 Mulliken charges: 1 1 C -0.101587 2 C -0.147906 3 C -0.147909 4 C -0.101580 5 H 0.123302 6 H 0.123302 7 C 0.078408 8 H 0.160064 9 C 0.078398 10 H 0.160067 11 H 0.124724 12 H 0.124727 13 C -0.278291 14 H 0.127345 15 H 0.149025 16 C -0.278294 17 H 0.127346 18 H 0.149027 19 O -0.478353 20 O -0.478320 21 C 0.207917 22 H 0.126004 23 H 0.152585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021715 2 C -0.023179 3 C -0.023185 4 C 0.021722 7 C 0.238472 9 C 0.238464 13 C -0.001921 16 C -0.001921 19 O -0.478353 20 O -0.478320 21 C 0.486507 APT charges: 1 1 C -0.068037 2 C 0.096339 3 C 0.096363 4 C -0.068048 5 H 0.007990 6 H 0.007992 7 C 0.311523 8 H 0.010273 9 C 0.311496 10 H 0.010267 11 H -0.023350 12 H -0.023342 13 C 0.094287 14 H -0.045912 15 H -0.051914 16 C 0.094292 17 H -0.045912 18 H -0.051917 19 O -0.647096 20 O -0.647121 21 C 0.812942 22 H -0.128401 23 H -0.052715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060047 2 C 0.072997 3 C 0.073013 4 C -0.060056 7 C 0.321796 9 C 0.321762 13 C -0.003539 16 C -0.003536 19 O -0.647096 20 O -0.647121 21 C 0.631827 Electronic spatial extent (au): = 1485.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0002 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3029 ZZ= -62.1439 XY= -0.0011 XZ= 2.8237 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3018 ZZ= 1.8572 XY= -0.0011 XZ= 2.8237 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7707 YYY= -0.0003 ZZZ= -0.9035 XYY= -4.0794 XXY= -0.0019 XXZ= 0.4501 XZZ= 11.0210 YZZ= -0.0004 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8678 YYYY= -453.5168 ZZZZ= -374.8105 XXXY= -0.0074 XXXZ= 18.8585 YYYX= -0.0010 YYYZ= 0.0001 ZZZX= 10.3994 ZZZY= -0.0004 XXYY= -281.2151 XXZZ= -255.2184 YYZZ= -134.4985 XXYZ= 0.0028 YYXZ= 1.1863 ZZXY= -0.0007 N-N= 6.491505229308D+02 E-N=-2.463408919203D+03 KE= 4.958692278285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026240 2 O -19.168138 29.026380 3 O -10.286018 15.888300 4 O -10.237378 15.880868 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887769 8 O -10.184999 15.891268 9 O -10.184983 15.885150 10 O -10.169179 15.876564 11 O -10.168689 15.886140 12 O -1.102105 2.290452 13 O -1.006395 2.783780 14 O -0.830583 1.393776 15 O -0.761092 1.732912 16 O -0.735993 1.473513 17 O -0.729959 1.511907 18 O -0.641459 1.871402 19 O -0.607841 1.695447 20 O -0.606734 1.506411 21 O -0.585295 1.405905 22 O -0.528803 1.344211 23 O -0.500671 1.235680 24 O -0.494693 0.988527 25 O -0.470842 1.372474 26 O -0.453090 1.129609 27 O -0.451445 1.558081 28 O -0.439888 1.455835 29 O -0.408474 1.373781 30 O -0.397518 1.222892 31 O -0.388481 1.334925 32 O -0.379522 1.738406 33 O -0.362687 1.577571 34 O -0.351209 2.029721 35 O -0.345824 1.372117 36 O -0.328482 2.079927 37 O -0.322519 1.475215 38 O -0.317247 1.376119 39 O -0.274642 1.485823 40 O -0.196484 1.364484 41 O -0.190527 1.731164 42 V -0.004620 1.485920 43 V 0.015427 1.609477 44 V 0.081003 0.915258 45 V 0.109309 1.687727 46 V 0.112678 1.183795 47 V 0.119654 0.934094 48 V 0.130579 1.027817 49 V 0.133832 1.168448 50 V 0.145672 1.769714 51 V 0.154503 1.476343 52 V 0.169649 1.340548 53 V 0.171647 1.166143 54 V 0.175194 1.480449 55 V 0.180013 1.673763 56 V 0.197231 1.280067 57 V 0.203000 1.210222 58 V 0.212518 2.247544 59 V 0.242898 1.377368 60 V 0.243185 1.426368 61 V 0.247892 1.298395 62 V 0.305766 1.659868 63 V 0.317430 1.461588 64 V 0.328655 1.784553 65 V 0.375844 2.420508 66 V 0.435525 1.974879 67 V 0.470783 1.836124 68 V 0.482679 1.849437 69 V 0.487317 1.723584 70 V 0.505743 1.943830 71 V 0.530409 2.088151 72 V 0.534108 2.109568 73 V 0.546822 2.682739 74 V 0.570170 2.010578 75 V 0.573647 2.105110 76 V 0.582501 1.893009 77 V 0.582919 2.333135 78 V 0.605964 2.037550 79 V 0.626451 1.941503 80 V 0.646682 2.544736 81 V 0.651714 2.585754 82 V 0.680287 2.396479 83 V 0.691757 2.207341 84 V 0.725478 2.420008 85 V 0.738147 2.502918 86 V 0.747084 2.102143 87 V 0.763061 2.595522 88 V 0.804857 2.689954 89 V 0.813021 2.493310 90 V 0.824742 2.636380 91 V 0.835674 2.550339 92 V 0.847828 2.543988 93 V 0.849115 2.717480 94 V 0.859134 2.467405 95 V 0.866606 2.758920 96 V 0.882318 2.477219 97 V 0.888055 2.763383 98 V 0.891082 2.716571 99 V 0.897258 2.421061 100 V 0.904018 2.640357 101 V 0.919498 2.645921 102 V 0.950562 2.581700 103 V 0.962273 2.723200 104 V 0.973375 2.502544 105 V 0.985588 2.702021 106 V 1.011344 2.626693 107 V 1.053456 2.444024 108 V 1.076153 2.863335 109 V 1.120410 2.670510 110 V 1.129692 2.448621 111 V 1.140317 2.491304 112 V 1.148135 2.912171 113 V 1.199612 2.731614 114 V 1.202989 2.409963 115 V 1.251525 2.442990 116 V 1.290004 2.615861 117 V 1.314308 3.087361 118 V 1.329358 2.513843 119 V 1.399900 2.550894 120 V 1.415015 2.593757 121 V 1.441394 2.613860 122 V 1.462977 2.614772 123 V 1.486726 2.665780 124 V 1.533138 2.751289 125 V 1.563931 2.815492 126 V 1.584123 2.784668 127 V 1.628997 2.826434 128 V 1.644052 2.794701 129 V 1.679804 2.874975 130 V 1.732438 2.883955 131 V 1.746828 2.873326 132 V 1.759794 3.108741 133 V 1.792189 3.008111 134 V 1.857998 3.081146 135 V 1.870872 3.167674 136 V 1.893837 3.375123 137 V 1.898630 3.265920 138 V 1.944178 3.272796 139 V 1.961285 3.454012 140 V 1.963132 3.440142 141 V 1.988857 3.731116 142 V 2.013181 3.677487 143 V 2.015464 3.676541 144 V 2.023236 3.500520 145 V 2.059292 3.569025 146 V 2.077828 3.498396 147 V 2.098824 3.469730 148 V 2.113562 3.535524 149 V 2.181173 3.674525 150 V 2.183675 3.631470 151 V 2.237860 3.551357 152 V 2.261899 3.625809 153 V 2.278280 3.581100 154 V 2.279650 3.534008 155 V 2.316301 3.724550 156 V 2.318618 3.591499 157 V 2.372412 3.754141 158 V 2.414599 3.847209 159 V 2.448601 3.809398 160 V 2.459894 3.794902 161 V 2.464049 3.874369 162 V 2.482321 3.840105 163 V 2.510899 4.035258 164 V 2.550362 3.953446 165 V 2.590769 4.382728 166 V 2.633653 4.414849 167 V 2.648765 4.252940 168 V 2.674125 4.230549 169 V 2.691904 4.389525 170 V 2.701517 4.314771 171 V 2.754776 4.306879 172 V 2.767548 4.287495 173 V 2.803484 4.638585 174 V 2.888695 4.501824 175 V 2.896764 4.660132 176 V 2.943395 4.756894 177 V 3.132764 4.935510 178 V 3.137579 4.878364 179 V 4.011830 10.923793 180 V 4.124343 10.774019 181 V 4.127736 10.127317 182 V 4.223113 10.317828 183 V 4.288378 10.231898 184 V 4.360772 10.435684 185 V 4.379931 10.329975 186 V 4.448627 10.394575 187 V 4.508999 10.502675 188 V 4.603270 10.567506 189 V 4.870974 11.529749 Total kinetic energy from orbitals= 4.958692278285D+02 Exact polarizability: 113.355 0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.472 0.004 175.998 -16.887 0.001 166.127 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 --- -520.9503 -6.4028 -4.6213 -4.3927 -0.0008 -0.0006 Low frequencies --- -0.0001 65.9109 111.2960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1823321 6.7623457 5.4404041 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 -- -520.9503 65.9004 111.2953 Red. masses -- 7.0572 3.4204 2.2881 Frc consts -- 1.1284 0.0088 0.0167 IR Inten -- 0.5109 0.3413 1.2837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 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 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8449 162.6216 167.7421 Red. masses -- 4.4016 2.6034 4.6535 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 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 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5619 264.5729 391.1620 Red. masses -- 4.1727 4.1080 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0749 0.7800 3.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 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 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5377 549.2874 582.5851 Red. masses -- 3.2824 5.4808 3.8358 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0243 0.0082 1.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 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 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3809 700.9940 744.6158 Red. masses -- 5.4916 1.1697 6.5778 Frc consts -- 1.1547 0.3386 2.1488 IR Inten -- 2.4046 19.8477 1.5330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 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 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1922 817.5893 818.3764 Red. masses -- 1.1467 1.6044 1.5524 Frc consts -- 0.4123 0.6319 0.6126 IR Inten -- 15.4342 0.8906 26.6622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.14 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.14 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 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 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5999 849.3851 866.8053 Red. masses -- 1.9905 1.6203 3.8471 Frc consts -- 0.8228 0.6887 1.7030 IR Inten -- 0.6366 1.7940 11.9608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 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 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8622 961.4627 961.7372 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1781 0.7943 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.04 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 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 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1086 1008.1364 1016.8725 Red. masses -- 3.5434 1.7772 5.8230 Frc consts -- 1.9729 1.0642 3.5476 IR Inten -- 62.0380 6.3530 2.2996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 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 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9477 1051.8545 1072.3231 Red. masses -- 2.8536 2.0157 1.8905 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6130 5.3950 82.6197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -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 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1653 1111.3754 1163.9746 Red. masses -- 3.0188 1.7462 1.5058 Frc consts -- 2.0753 1.2707 1.2020 IR Inten -- 1.4146 4.7896 9.4657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.08 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.01 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 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 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6556 1191.3304 1198.8133 Red. masses -- 1.1800 1.1627 1.9751 Frc consts -- 0.9807 0.9723 1.6724 IR Inten -- 65.6357 0.0072 235.2315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.36 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 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 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5978 1233.9233 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3220 4.8193 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 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 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1304.9986 1324.0230 1370.2934 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5257 9.8540 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 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 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1442 1459.6141 1461.2247 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7880 5.4379 58.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 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 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5675 1518.1592 1539.0013 Red. masses -- 1.8468 1.0984 1.2157 Frc consts -- 2.3949 1.4916 1.6965 IR Inten -- 9.6858 0.8050 9.8795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 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 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9620 1573.4424 1613.1463 Red. masses -- 2.6885 1.2356 3.8025 Frc consts -- 3.8992 1.8024 5.8299 IR Inten -- 18.6312 1.1828 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 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 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7059 3016.5039 3032.3315 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6887 36.2133 76.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 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 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4219 3058.2870 3111.5186 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7222 54.7728 40.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 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 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3541 3163.3305 3182.8124 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0157 2.4046 29.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6453 3240.2165 3259.5986 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2832 0.3590 8.2307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.868591806.388471945.90732 X 0.99964 -0.00001 0.02683 Y 0.00001 1.00000 0.00000 Z -0.02683 0.00000 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): 1.95346 0.99909 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.1 (Joules/Mol) 121.38792 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.82 160.13 189.70 233.98 241.34 (Kelvin) 334.60 380.66 562.79 759.01 790.30 838.21 859.50 1008.57 1071.33 1123.96 1176.33 1177.46 1205.12 1222.07 1247.14 1332.11 1383.33 1383.72 1398.65 1450.48 1463.05 1474.67 1513.38 1542.83 1554.11 1599.02 1674.70 1708.77 1714.06 1724.82 1744.66 1775.34 1856.88 1877.60 1904.97 1971.54 2021.69 2100.06 2102.37 2134.52 2184.29 2214.28 2257.38 2263.83 2320.95 4268.42 4340.07 4362.84 4364.41 4400.19 4476.78 4547.04 4551.32 4579.35 4602.13 4661.94 4689.83 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158439 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= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.628 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 25.096 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.246 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 0.132759D-72 -72.876937 -167.805349 Total V=0 0.126161D+17 16.100924 37.073748 Vib (Bot) 0.279168D-86 -86.554134 -199.298260 Vib (Bot) 1 0.313130D+01 0.495725 1.141449 Vib (Bot) 2 0.183975D+01 0.264758 0.609628 Vib (Bot) 3 0.154553D+01 0.189078 0.435368 Vib (Bot) 4 0.124216D+01 0.094176 0.216848 Vib (Bot) 5 0.120228D+01 0.080007 0.184223 Vib (Bot) 6 0.845954D+00 -0.072653 -0.167290 Vib (Bot) 7 0.732470D+00 -0.135210 -0.311332 Vib (Bot) 8 0.458587D+00 -0.338579 -0.779606 Vib (Bot) 9 0.303856D+00 -0.517332 -1.191201 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260885D+00 -0.583552 -1.343677 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383776 Vib (V=0) 0.265293D+03 2.423727 5.580837 Vib (V=0) 1 0.367097D+01 0.564781 1.300456 Vib (V=0) 2 0.240648D+01 0.381382 0.878165 Vib (V=0) 3 0.212440D+01 0.327236 0.753489 Vib (V=0) 4 0.183901D+01 0.264584 0.609228 Vib (V=0) 5 0.180211D+01 0.255781 0.588957 Vib (V=0) 6 0.148267D+01 0.171044 0.393844 Vib (V=0) 7 0.138686D+01 0.142031 0.327039 Vib (V=0) 8 0.117846D+01 0.071313 0.164205 Vib (V=0) 9 0.108509D+01 0.035465 0.081661 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 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 0.645087D+06 5.809618 13.377140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004177 0.000001781 0.000000372 2 6 0.000001479 0.000000585 -0.000003430 3 6 -0.000002707 0.000000538 0.000001822 4 6 -0.000000910 -0.000001619 -0.000001738 5 1 0.000001576 0.000000343 0.000000266 6 1 0.000003075 0.000000370 0.000000855 7 6 -0.000011794 -0.000000804 0.000010983 8 1 -0.000002953 -0.000000114 0.000000327 9 6 0.000001665 -0.000014588 0.000005373 10 1 -0.000001395 0.000001801 0.000001926 11 1 0.000000837 0.000000077 -0.000001232 12 1 -0.000001450 0.000000185 -0.000000156 13 6 0.000001548 -0.000001194 0.000001103 14 1 -0.000001353 -0.000000096 -0.000001249 15 1 -0.000000207 -0.000000249 -0.000001598 16 6 -0.000002255 -0.000000688 -0.000002914 17 1 -0.000000012 -0.000000236 -0.000001396 18 1 0.000000455 0.000001224 -0.000000801 19 8 -0.000004449 0.000019569 -0.000005968 20 8 0.000002902 0.000023062 0.000000324 21 6 0.000011697 -0.000023548 -0.000007200 22 1 -0.000002750 -0.000007757 0.000004322 23 1 0.000002825 0.000001359 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023548 RMS 0.000005947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022056 RMS 0.000002989 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 --- -0.03049 0.00063 0.00209 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 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26774 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40581 Eigenvalues --- 0.42543 0.43449 0.44315 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56944 0.56943 -0.17309 0.17306 0.15257 D63 D33 D3 D20 D46 1 -0.15254 0.12041 -0.12040 0.11464 -0.11464 Angle between quadratic step and forces= 78.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012680 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34828 0.00000 0.00000 0.00005 0.00005 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R14 2.63218 -0.00002 0.00000 -0.00006 -0.00006 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68447 -0.00002 0.00000 -0.00007 -0.00007 2.68440 R23 2.68432 0.00001 0.00000 0.00007 0.00007 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A8 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A9 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A10 1.69843 0.00000 0.00000 0.00006 0.00006 1.69849 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78474 0.00000 0.00000 0.00009 0.00009 1.78483 A22 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A23 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A27 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A28 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A29 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A30 2.03270 0.00000 0.00000 -0.00006 -0.00006 2.03264 A31 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84715 0.00000 0.00000 0.00007 0.00007 1.84721 A44 1.84722 -0.00001 0.00000 0.00000 0.00000 1.84721 A45 1.87256 0.00001 0.00000 0.00004 0.00004 1.87260 A46 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A47 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A49 1.91224 0.00000 0.00000 -0.00004 -0.00004 1.91220 A50 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 D1 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D2 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D3 0.58092 0.00000 0.00000 0.00004 0.00004 0.58096 D4 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D5 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D6 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -3.03996 0.00000 0.00000 0.00009 0.00009 -3.03987 D12 0.99639 0.00000 0.00000 0.00012 0.00012 0.99651 D13 -1.00152 0.00000 0.00000 0.00007 0.00007 -1.00145 D14 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D15 3.11055 0.00000 0.00000 0.00011 0.00011 3.11066 D16 1.11263 0.00000 0.00000 0.00007 0.00007 1.11270 D17 1.11966 0.00000 0.00000 0.00009 0.00009 1.11975 D18 -1.12717 0.00000 0.00000 0.00012 0.00012 -1.12706 D19 -3.12509 0.00000 0.00000 0.00007 0.00007 -3.12502 D20 -0.55056 0.00000 0.00000 0.00008 0.00008 -0.55047 D21 -2.72548 0.00000 0.00000 0.00006 0.00006 -2.72542 D22 1.55804 0.00000 0.00000 0.00005 0.00005 1.55809 D23 1.21333 0.00000 0.00000 0.00009 0.00009 1.21342 D24 -0.96159 0.00000 0.00000 0.00007 0.00007 -0.96153 D25 -2.96126 0.00000 0.00000 0.00006 0.00006 -2.96120 D26 3.00527 0.00000 0.00000 0.00007 0.00007 3.00534 D27 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D28 -1.16932 0.00000 0.00000 0.00004 0.00004 -1.16928 D29 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D30 -1.73962 0.00000 0.00000 -0.00007 -0.00007 -1.73970 D31 2.98722 0.00000 0.00000 0.00003 0.00003 2.98724 D32 0.09525 0.00000 0.00000 -0.00004 -0.00004 0.09520 D33 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D34 2.81027 0.00000 0.00000 -0.00008 -0.00008 2.81018 D35 -0.99666 0.00000 0.00000 0.00015 0.00015 -0.99651 D36 3.03971 0.00000 0.00000 0.00015 0.00015 3.03987 D37 1.00123 0.00000 0.00000 0.00022 0.00022 1.00145 D38 -3.11078 0.00000 0.00000 0.00012 0.00012 -3.11066 D39 0.92560 0.00000 0.00000 0.00012 0.00012 0.92572 D40 -1.11288 0.00000 0.00000 0.00019 0.00019 -1.11270 D41 1.12693 0.00000 0.00000 0.00013 0.00013 1.12706 D42 -1.11988 0.00000 0.00000 0.00013 0.00013 -1.11975 D43 3.12482 0.00000 0.00000 0.00019 0.00019 3.12502 D44 2.72530 0.00000 0.00000 0.00013 0.00013 2.72543 D45 -1.55822 0.00000 0.00000 0.00013 0.00013 -1.55809 D46 0.55035 0.00000 0.00000 0.00012 0.00012 0.55048 D47 0.96146 0.00000 0.00000 0.00007 0.00007 0.96153 D48 2.96112 0.00000 0.00000 0.00008 0.00008 2.96120 D49 -1.21349 0.00000 0.00000 0.00007 0.00007 -1.21342 D50 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D51 1.16918 0.00000 0.00000 0.00010 0.00010 1.16928 D52 -3.00543 0.00000 0.00000 0.00009 0.00009 -3.00534 D53 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D54 1.77303 0.00000 0.00000 -0.00018 -0.00018 1.77285 D55 -1.91772 0.00000 0.00000 -0.00023 -0.00023 -1.91794 D56 -1.77277 0.00000 0.00000 -0.00008 -0.00008 -1.77285 D57 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D58 2.59255 0.00000 0.00000 -0.00016 -0.00016 2.59239 D59 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D60 -2.59232 0.00000 0.00000 -0.00007 -0.00007 -2.59239 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 2.16075 0.00000 0.00000 -0.00010 -0.00010 2.16065 D63 -2.47163 0.00000 0.00000 -0.00011 -0.00011 -2.47174 D64 0.18731 0.00000 0.00000 -0.00015 -0.00015 0.18717 D65 -2.16096 0.00000 0.00000 0.00031 0.00031 -2.16065 D66 -0.18751 0.00000 0.00000 0.00034 0.00034 -0.18717 D67 2.47142 0.00000 0.00000 0.00032 0.00032 2.47174 D68 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D69 2.16744 0.00000 0.00000 -0.00012 -0.00012 2.16732 D70 -2.09719 0.00000 0.00000 -0.00013 -0.00013 -2.09732 D71 -2.16717 0.00000 0.00000 -0.00015 -0.00015 -2.16732 D72 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D73 2.01868 0.00000 0.00000 -0.00013 -0.00013 2.01855 D74 2.09747 0.00000 0.00000 -0.00015 -0.00015 2.09732 D75 -2.01842 0.00000 0.00000 -0.00013 -0.00013 -2.01855 D76 0.00013 0.00000 0.00000 -0.00014 -0.00014 0.00000 D77 -0.30179 0.00000 0.00000 0.00036 0.00036 -0.30144 D78 1.78283 0.00001 0.00000 0.00042 0.00042 1.78325 D79 -2.37641 0.00000 0.00000 0.00037 0.00037 -2.37604 D80 0.30187 0.00000 0.00000 -0.00044 -0.00044 0.30144 D81 -1.78278 0.00000 0.00000 -0.00046 -0.00046 -1.78325 D82 2.37646 0.00000 0.00000 -0.00042 -0.00042 2.37603 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.614815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7624 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3154 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0009 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6689 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4811 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9479 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.313 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9995 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6705 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4811 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1915 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7617 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5851 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0503 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2581 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4627 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.951 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0505 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5834 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2606 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2472 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9489 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4651 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1646 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0585 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9631 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1843 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8258 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.164 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9621 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1852 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8336 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8377 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.29 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8912 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5604 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8882 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5633 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5855 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0273 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1593 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2845 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6758 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4563 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0037 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7554 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7534 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1769 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0892 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3828 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0449 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2211 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7491 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1516 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5824 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0544 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5445 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1587 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2689 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5189 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0953 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6676 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.1894 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5752 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9971 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0245 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6731 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1548 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4572 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2859 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0164 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.1045 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1627 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3664 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2344 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0328 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7635 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5684 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1645 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0392 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1483 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2792 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5329 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0874 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6599 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.528 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5832 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9893 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1986 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0087 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5871 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8771 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.572 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0063 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5422 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8924 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5293 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0066 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.802 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6138 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7323 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8139 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7436 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6019 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0083 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1852 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1602 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.1694 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0074 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.662 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1762 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.647 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0077 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2915 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1487 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1581 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2961 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.146 -DE/DX = 0.0 ! ! 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BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 20:31:18 2018.