Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8120. 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 22-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo T S\ex 2_endo 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 0.99035 1.35664 0.29097 C 0.9911 -1.35672 0.29111 C -0.6226 -0.69949 -0.95612 C -0.62246 0.69992 -0.95554 H 0.83636 2.43015 0.18928 H 0.83686 -2.43012 0.18893 C 2.08144 -0.77109 -0.57408 H 3.05507 -1.13651 -0.18234 H 2.01897 -1.15683 -1.60843 C 2.08101 0.77144 -0.57423 H 2.01818 1.15696 -1.60864 H 3.05448 1.13747 -0.18268 C 0.60006 0.70386 1.45253 H 0.1381 1.24922 2.2702 C 0.60019 -0.70409 1.45245 H 0.13816 -1.24959 2.27 H -0.29448 -1.41412 -1.68649 H -0.29547 1.41475 -1.68633 O -1.74911 -1.16438 -0.24421 O -1.74926 1.16421 -0.24338 C -2.40426 -0.0003 0.32781 H -3.44963 -0.00027 -0.0053 H -2.23856 -0.00069 1.41308 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1415 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5102 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1428 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5425 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.086 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(4,1,5) 98.1295 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 95.2556 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 97.5317 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 115.5008 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 120.1144 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 120.0097 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 98.1071 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 95.2394 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 97.5079 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 115.5102 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 120.1231 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 120.0174 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.8425 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 87.8018 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 101.9151 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 131.7684 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.2241 calculate D2E/DX2 analytically ! ! A18 A(17,3,19) 111.5902 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.877 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 87.859 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 101.9268 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 131.7411 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 109.2115 calculate D2E/DX2 analytically ! ! A24 A(18,4,20) 111.571 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.6446 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 111.093 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8096 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.34 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.2141 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.4114 calculate D2E/DX2 analytically ! ! A31 A(1,10,7) 112.8084 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 111.0902 calculate D2E/DX2 analytically ! ! A33 A(1,10,12) 107.6472 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.4121 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.2143 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.3407 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 120.8885 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 118.0398 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 120.1498 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.0452 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 120.8897 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 120.1459 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 107.1305 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 107.1315 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.5012 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0642 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7118 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.067 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.2874 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,18) 47.2428 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,20) -64.3577 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 63.9772 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,18) -69.4925 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,20) 178.907 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,3) -57.274 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,18) 169.2563 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,20) 57.6558 calculate D2E/DX2 analytically ! ! D10 D(4,1,10,7) -68.1322 calculate D2E/DX2 analytically ! ! D11 D(4,1,10,11) 56.4583 calculate D2E/DX2 analytically ! ! D12 D(4,1,10,12) 171.3084 calculate D2E/DX2 analytically ! ! D13 D(5,1,10,7) -169.74 calculate D2E/DX2 analytically ! ! D14 D(5,1,10,11) -45.1496 calculate D2E/DX2 analytically ! ! D15 D(5,1,10,12) 69.7006 calculate D2E/DX2 analytically ! ! D16 D(13,1,10,7) 33.7052 calculate D2E/DX2 analytically ! ! D17 D(13,1,10,11) 158.2957 calculate D2E/DX2 analytically ! ! D18 D(13,1,10,12) -86.8542 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -103.915 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) 65.1123 calculate D2E/DX2 analytically ! ! D21 D(5,1,13,14) 0.0652 calculate D2E/DX2 analytically ! ! D22 D(5,1,13,15) 169.0924 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,14) 155.5367 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,15) -35.4361 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 179.2681 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,17) -47.2647 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,19) 64.3427 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,4) -63.9942 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,17) 69.473 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,19) -178.9196 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) 57.257 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,17) -169.2758 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,19) -57.6684 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,8) -171.3421 calculate D2E/DX2 analytically ! ! D35 D(3,2,7,9) -56.4928 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,10) 68.0998 calculate D2E/DX2 analytically ! ! D37 D(6,2,7,8) -69.7658 calculate D2E/DX2 analytically ! ! D38 D(6,2,7,9) 45.0834 calculate D2E/DX2 analytically ! ! D39 D(6,2,7,10) 169.676 calculate D2E/DX2 analytically ! ! D40 D(15,2,7,8) 86.8567 calculate D2E/DX2 analytically ! ! D41 D(15,2,7,9) -158.294 calculate D2E/DX2 analytically ! ! D42 D(15,2,7,10) -33.7014 calculate D2E/DX2 analytically ! ! D43 D(3,2,15,13) -65.1162 calculate D2E/DX2 analytically ! ! D44 D(3,2,15,16) 103.9266 calculate D2E/DX2 analytically ! ! D45 D(6,2,15,13) -169.0571 calculate D2E/DX2 analytically ! ! D46 D(6,2,15,16) -0.0143 calculate D2E/DX2 analytically ! ! D47 D(7,2,15,13) 35.4003 calculate D2E/DX2 analytically ! ! D48 D(7,2,15,16) -155.5569 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0107 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,18) 103.6133 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -110.0093 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,1) -103.4897 calculate D2E/DX2 analytically ! ! D53 D(17,3,4,18) 0.1129 calculate D2E/DX2 analytically ! ! D54 D(17,3,4,20) 146.4903 calculate D2E/DX2 analytically ! ! D55 D(19,3,4,1) 110.0062 calculate D2E/DX2 analytically ! ! D56 D(19,3,4,18) -146.3912 calculate D2E/DX2 analytically ! ! D57 D(19,3,4,20) -0.0138 calculate D2E/DX2 analytically ! ! D58 D(2,3,19,21) 108.4103 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -5.4947 calculate D2E/DX2 analytically ! ! D60 D(17,3,19,21) -159.2202 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -108.4278 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 5.5168 calculate D2E/DX2 analytically ! ! D63 D(18,4,20,21) 159.1395 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,1) 0.0042 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) -124.9562 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) 119.6631 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,1) -119.652 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) 115.3876 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 0.0069 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 124.9687 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) 0.0082 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -115.3725 calculate D2E/DX2 analytically ! ! D73 D(1,13,15,2) 0.0264 calculate D2E/DX2 analytically ! ! D74 D(1,13,15,16) -169.1009 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) 169.1378 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0104 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 8.7053 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) 124.6077 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) -108.2719 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -8.7136 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -124.6142 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 108.2623 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 0.990352 1.356636 0.290970 2 6 0 0.991095 -1.356724 0.291113 3 6 0 -0.622597 -0.699490 -0.956115 4 6 0 -0.622455 0.699919 -0.955535 5 1 0 0.836355 2.430151 0.189278 6 1 0 0.836861 -2.430118 0.188934 7 6 0 2.081436 -0.771092 -0.574078 8 1 0 3.055073 -1.136507 -0.182335 9 1 0 2.018971 -1.156834 -1.608425 10 6 0 2.081009 0.771441 -0.574230 11 1 0 2.018182 1.156956 -1.608639 12 1 0 3.054480 1.137472 -0.182680 13 6 0 0.600055 0.703857 1.452534 14 1 0 0.138097 1.249222 2.270199 15 6 0 0.600186 -0.704088 1.452446 16 1 0 0.138156 -1.249585 2.270002 17 1 0 -0.294480 -1.414117 -1.686494 18 1 0 -0.295470 1.414753 -1.686329 19 8 0 -1.749111 -1.164384 -0.244211 20 8 0 -1.749257 1.164210 -0.243384 21 6 0 -2.404262 -0.000300 0.327808 22 1 0 -3.449632 -0.000271 -0.005304 23 1 0 -2.238561 -0.000690 1.413084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713360 0.000000 3 C 2.895597 2.142787 0.000000 4 C 2.141541 2.896110 1.399409 0.000000 5 H 1.089262 3.791403 3.638010 2.536223 0.000000 6 H 3.791237 1.089221 2.536972 3.638206 4.860269 7 C 2.542833 1.510087 2.731826 3.101678 3.518650 8 H 3.271521 2.129003 3.783514 4.182644 4.216854 9 H 3.314105 2.169039 2.759086 3.294075 4.182915 10 C 1.510151 2.542797 3.101445 2.731158 2.209848 11 H 2.169060 3.313993 3.293310 2.758331 2.500049 12 H 2.129085 3.271552 4.182526 3.782672 2.594118 13 C 1.388410 2.397458 3.043986 2.700619 2.152149 14 H 2.157597 3.381618 3.845157 3.359395 2.492467 15 C 2.397465 1.388322 2.701182 3.043757 3.387451 16 H 3.381596 2.157542 3.359938 3.844891 4.284548 17 H 3.638438 2.359434 1.073222 2.260756 4.424444 18 H 2.359328 3.639589 2.260586 1.073297 2.414532 19 O 3.761199 2.798624 1.411371 2.291498 4.448958 20 O 2.797860 3.761692 2.291446 1.411527 2.911218 21 C 3.655959 3.656458 2.304703 2.304802 4.053132 22 H 4.652143 4.652729 3.063507 3.063680 4.930973 23 H 3.677955 3.678087 2.951739 2.951780 4.106312 6 7 8 9 10 6 H 0.000000 7 C 2.209869 0.000000 8 H 2.594559 1.111287 0.000000 9 H 2.499827 1.105700 1.762854 0.000000 10 C 3.518566 1.542533 2.177762 2.188984 0.000000 11 H 4.182570 2.188992 2.893002 2.313790 1.105699 12 H 4.217064 2.177757 2.273979 2.892900 1.111277 13 C 3.387412 2.911549 3.476615 3.852916 2.511088 14 H 4.284563 3.993513 4.496151 4.936650 3.477637 15 C 2.152129 2.511054 2.980934 3.403948 2.911604 16 H 2.492527 3.477655 3.812499 4.311411 3.993605 17 H 2.414419 2.701097 3.682264 2.329022 3.414197 18 H 4.425135 3.415363 4.471808 3.460602 2.701530 19 O 2.911520 3.864787 4.804663 4.007440 4.304201 20 O 4.449056 4.304528 5.327158 4.631428 3.864539 21 C 4.053169 4.639936 5.599603 4.965034 4.639710 22 H 4.931116 5.613411 6.605570 5.814916 5.613128 23 H 4.105957 4.817126 5.644289 5.347220 4.817083 11 12 13 14 15 11 H 0.000000 12 H 1.762853 0.000000 13 C 3.403992 2.980964 0.000000 14 H 4.311452 3.812400 1.086004 0.000000 15 C 3.852848 3.476858 1.407945 2.167410 0.000000 16 H 4.936577 4.496514 2.167381 2.498807 1.086019 17 H 3.459029 4.470749 3.890951 4.789146 3.340286 18 H 2.329266 3.682392 3.340629 3.983653 3.891477 19 O 4.630635 5.326989 3.447876 3.963497 2.934231 20 O 4.007190 4.804195 2.933825 3.144429 3.447645 21 C 4.964582 5.599374 3.284321 3.434789 3.284332 22 H 5.814366 6.605255 4.361313 4.428425 4.361355 23 H 5.347038 5.644303 2.925010 2.818764 2.924859 16 17 18 19 20 16 H 0.000000 17 H 3.983479 0.000000 18 H 4.789497 2.828870 0.000000 19 O 3.144885 2.063613 3.293133 0.000000 20 O 3.963060 3.293435 2.063579 2.328594 0.000000 21 C 3.434635 3.241523 3.241316 1.453107 1.453057 22 H 4.428321 3.844521 3.844070 2.074610 2.074602 23 H 2.818303 3.922322 3.922428 2.083356 2.083338 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097853 1.865078 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 0.990352 1.356636 0.290970 2 6 0 0.991095 -1.356724 0.291113 3 6 0 -0.622597 -0.699490 -0.956115 4 6 0 -0.622455 0.699919 -0.955535 5 1 0 0.836355 2.430151 0.189278 6 1 0 0.836861 -2.430118 0.188934 7 6 0 2.081436 -0.771092 -0.574078 8 1 0 3.055073 -1.136507 -0.182335 9 1 0 2.018971 -1.156834 -1.608425 10 6 0 2.081009 0.771441 -0.574230 11 1 0 2.018182 1.156956 -1.608639 12 1 0 3.054480 1.137472 -0.182680 13 6 0 0.600055 0.703857 1.452534 14 1 0 0.138097 1.249222 2.270199 15 6 0 0.600186 -0.704088 1.452446 16 1 0 0.138156 -1.249585 2.270002 17 1 0 -0.294480 -1.414117 -1.686494 18 1 0 -0.295470 1.414753 -1.686329 19 8 0 -1.749111 -1.164384 -0.244211 20 8 0 -1.749257 1.164210 -0.243384 21 6 0 -2.404262 -0.000300 0.327808 22 1 0 -3.449632 -0.000271 -0.005304 23 1 0 -2.238561 -0.000690 1.413084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534071 1.0813660 0.9942017 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871493897287 2.563670721884 0.549853405477 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 1.871493897287 2.563670721884 0.549853405477 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 1.871493897287 2.563670721884 0.549853405477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871493897287 2.563670721884 0.549853405477 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872898187366 -2.563836577981 0.550123636314 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 1.872898187366 -2.563836577981 0.550123636314 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 1.872898187366 -2.563836577981 0.550123636314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872898187366 -2.563836577981 0.550123636314 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176537809614 -1.321844445717 -1.806795708953 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 -1.176537809614 -1.321844445717 -1.806795708953 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 -1.176537809614 -1.321844445717 -1.806795708953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176537809614 -1.321844445717 -1.806795708953 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.176269583805 1.322655312190 -1.805699667796 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 -1.176269583805 1.322655312190 -1.805699667796 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 -1.176269583805 1.322655312190 -1.805699667796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.176269583805 1.322655312190 -1.805699667796 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.580481653551 4.592320058741 0.357683375571 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 1.580481653551 4.592320058741 0.357683375571 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.581438255426 -4.592257283372 0.357033309782 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 1.581438255426 -4.592257283372 0.357033309782 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.933344020571 -1.457152393491 -1.084850406324 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 3.933344020571 -1.457152393491 -1.084850406324 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 3.933344020571 -1.457152393491 -1.084850406324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.933344020571 -1.457152393491 -1.084850406324 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.773251333523 -2.147686588118 -0.344563421849 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 5.773251333523 -2.147686588118 -0.344563421849 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.815302309462 -2.186099136589 -3.039482962696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.815302309462 -2.186099136589 -3.039482962696 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.932536980418 1.457812527412 -1.085137644696 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 C10 Shell 30 SP 3 bf 85 - 88 3.932536980418 1.457812527412 -1.085137644696 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 C10 Shell 31 SP 1 bf 89 - 92 3.932536980418 1.457812527412 -1.085137644696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.932536980418 1.457812527412 -1.085137644696 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.813811124904 2.186330292355 -3.039887364088 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 3.813811124904 2.186330292355 -3.039887364088 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772130538566 2.149510953766 -0.345215377365 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 5.772130538566 2.149510953766 -0.345215377365 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.133939510585 1.330097154427 2.744891251296 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 1.133939510585 1.330097154427 2.744891251296 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 1.133939510585 1.330097154427 2.744891251296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.133939510585 1.330097154427 2.744891251296 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.260965360755 2.360687608827 4.290054169742 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 0.260965360755 2.360687608827 4.290054169742 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.134187180713 -1.330533305727 2.744724955396 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 C15 Shell 44 SP 3 bf 121 - 124 1.134187180713 -1.330533305727 2.744724955396 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 C15 Shell 45 SP 1 bf 125 - 128 1.134187180713 -1.330533305727 2.744724955396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.134187180713 -1.330533305727 2.744724955396 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.261077060481 -2.361373280106 4.289681893694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.261077060481 -2.361373280106 4.289681893694 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.556486481190 -2.672293735848 -3.187011992164 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 -0.556486481190 -2.672293735848 -3.187011992164 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.558357543140 2.673495829606 -3.186700187352 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 -0.558357543140 2.673495829606 -3.186700187352 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305340716172 -2.200366879356 -0.461492116047 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 -3.305340716172 -2.200366879356 -0.461492116047 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 -3.305340716172 -2.200366879356 -0.461492116047 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305340716172 -2.200366879356 -0.461492116047 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305616808047 2.200038055313 -0.459929312535 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 -3.305616808047 2.200038055313 -0.459929312535 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 -3.305616808047 2.200038055313 -0.459929312535 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305616808047 2.200038055313 -0.459929312535 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543396777770 -0.000566977661 0.619467136760 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 -4.543396777770 -0.000566977661 0.619467136760 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 -4.543396777770 -0.000566977661 0.619467136760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543396777770 -0.000566977661 0.619467136760 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518859785307 -0.000512261735 -0.010023314818 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 -6.518859785307 -0.000512261735 -0.010023314818 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.230267267793 -0.001303957201 2.670341555354 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 -4.230267267793 -0.001303957201 2.670341555354 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 658.5922730528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485109538 A.U. after 15 cycles NFock= 15 Conv=0.36D-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= 1.28D-01 1.77D-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= 1.92D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.96D-07 8.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-09 5.01D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-12 1.28D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.87D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 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 -- -19.16394 -19.16389 -10.28647 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08230 -0.99340 -0.83717 -0.75775 Alpha occ. eigenvalues -- -0.73813 -0.73392 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50098 -0.49188 -0.47366 Alpha occ. eigenvalues -- -0.45583 -0.44313 -0.42539 -0.41045 -0.39912 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33184 -0.32312 -0.31941 -0.27334 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01913 0.07806 0.10111 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12970 0.13652 0.14141 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17744 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20104 0.20491 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30900 0.31328 0.32774 0.36081 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47751 0.49762 0.50621 0.52493 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56731 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68824 0.70219 0.72658 0.74488 0.77436 Alpha virt. eigenvalues -- 0.77586 0.80104 0.81630 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84856 0.84880 0.86325 0.86488 0.88045 Alpha virt. eigenvalues -- 0.88424 0.89237 0.89328 0.90780 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96259 0.98249 1.02982 Alpha virt. eigenvalues -- 1.06450 1.08621 1.12204 1.14492 1.14724 Alpha virt. eigenvalues -- 1.19654 1.22462 1.23164 1.24554 1.29756 Alpha virt. eigenvalues -- 1.34493 1.37458 1.43119 1.44009 1.46363 Alpha virt. eigenvalues -- 1.47624 1.48040 1.54391 1.58072 1.63304 Alpha virt. eigenvalues -- 1.65286 1.65731 1.71049 1.72667 1.75622 Alpha virt. eigenvalues -- 1.76380 1.78706 1.85423 1.86719 1.89049 Alpha virt. eigenvalues -- 1.90421 1.93699 1.97103 1.98518 1.99428 Alpha virt. eigenvalues -- 2.01695 2.02780 2.02904 2.07051 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15219 2.17233 2.19880 2.24153 Alpha virt. eigenvalues -- 2.24873 2.28814 2.29739 2.31926 2.32808 Alpha virt. eigenvalues -- 2.36718 2.40700 2.41057 2.44791 2.45851 Alpha virt. eigenvalues -- 2.46214 2.51496 2.54835 2.59474 2.63292 Alpha virt. eigenvalues -- 2.65856 2.68550 2.69541 2.70083 2.73519 Alpha virt. eigenvalues -- 2.75553 2.83972 2.85336 2.86955 2.93932 Alpha virt. eigenvalues -- 3.12537 3.13301 4.01601 4.11843 4.15133 Alpha virt. eigenvalues -- 4.24721 4.28714 4.38993 4.42128 4.46471 Alpha virt. eigenvalues -- 4.52188 4.64567 4.89255 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16389 -10.28647 -10.24269 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 2 2S 0.00002 -0.00010 0.00017 -0.00047 -0.00101 3 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00034 0.00088 -0.00123 0.00199 0.00438 7 3PX 0.00007 0.00025 0.00029 -0.00110 -0.00155 8 3PY 0.00018 -0.00032 0.00060 -0.00030 -0.00117 9 3PZ -0.00007 -0.00033 -0.00042 -0.00013 0.00011 10 4XX -0.00001 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 13 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 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 -0.00007 -0.00001 -0.00002 0.00004 0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 21 3S 0.00091 -0.00027 -0.00123 0.00202 -0.00437 22 3PX 0.00025 0.00009 0.00029 -0.00111 0.00154 23 3PY 0.00034 -0.00015 -0.00060 0.00031 -0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00004 -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 0.00000 -0.00001 -0.00015 0.70463 -0.69989 32 2S 0.00024 0.00008 -0.00042 0.03483 -0.03569 33 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 34 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00054 -0.00063 36 3S -0.00210 0.00006 0.00097 -0.00813 0.02098 37 3PX 0.00113 -0.00041 -0.00072 -0.00015 -0.00040 38 3PY 0.00074 0.00006 0.00052 0.00076 0.00507 39 3PZ -0.00074 0.00035 0.00075 -0.00105 0.00366 40 4XX 0.00014 -0.00003 0.00007 -0.00636 0.00603 41 4YY 0.00010 -0.00010 -0.00004 -0.00639 0.00570 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00598 43 4XY 0.00009 0.00002 -0.00004 0.00007 0.00005 44 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00015 0.69953 0.70499 47 2S 0.00006 0.00025 -0.00042 0.03457 0.03594 48 2PX 0.00005 -0.00027 -0.00001 -0.00032 -0.00027 49 2PY 0.00002 0.00015 0.00014 0.00022 -0.00013 50 2PZ -0.00003 0.00017 0.00000 0.00053 0.00063 51 3S 0.00022 -0.00209 0.00097 -0.00799 -0.02104 52 3PX -0.00050 0.00110 -0.00072 -0.00015 0.00040 53 3PY 0.00000 -0.00074 -0.00052 -0.00080 0.00507 54 3PZ 0.00041 -0.00072 0.00075 -0.00102 -0.00367 55 4XX -0.00004 0.00014 0.00007 -0.00631 -0.00608 56 4YY -0.00011 0.00009 -0.00004 -0.00635 -0.00575 57 4ZZ -0.00003 0.00005 -0.00006 -0.00631 -0.00603 58 4XY -0.00002 -0.00009 0.00004 -0.00007 0.00005 59 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 60 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 61 5 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 62 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 63 6 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 64 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 65 7 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 66 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 67 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 70 3S -0.00098 0.00024 0.00014 0.00027 0.00031 71 3PX 0.00049 -0.00015 -0.00022 -0.00036 0.00039 72 3PY -0.00004 0.00015 0.00017 -0.00004 0.00019 73 3PZ -0.00012 0.00001 0.00008 -0.00035 0.00053 74 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 75 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 76 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 77 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 78 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 79 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 80 8 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 81 2S -0.00009 0.00004 0.00008 0.00039 -0.00042 82 9 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 83 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 84 10 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 85 2S -0.00003 0.00014 -0.00005 -0.00012 -0.00011 86 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 87 2PY -0.00002 -0.00001 0.00004 0.00003 -0.00001 88 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 89 3S 0.00031 -0.00096 0.00014 0.00028 -0.00031 90 3PX -0.00018 0.00048 -0.00023 -0.00036 -0.00040 91 3PY -0.00015 0.00003 -0.00017 0.00004 0.00019 92 3PZ 0.00001 -0.00012 0.00008 -0.00035 -0.00053 93 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 99 11 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 101 12 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 102 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 103 13 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 104 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 105 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 106 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 107 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 108 3S 0.00071 -0.00060 0.00131 -0.00005 0.00143 109 3PX -0.00005 0.00005 -0.00006 -0.00006 -0.00032 110 3PY -0.00020 0.00020 0.00025 -0.00030 -0.00161 111 3PZ -0.00021 0.00022 -0.00036 -0.00015 0.00003 112 4XX -0.00004 0.00007 -0.00011 -0.00013 -0.00018 113 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 114 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 115 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 116 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 117 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 118 14 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 119 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 120 15 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 121 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 122 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 123 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 124 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 125 3S -0.00065 0.00066 0.00131 -0.00004 -0.00143 126 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 127 3PY -0.00022 0.00018 -0.00025 0.00031 -0.00161 128 3PZ 0.00024 -0.00019 -0.00036 -0.00016 -0.00004 129 4XX 0.00007 -0.00003 -0.00011 -0.00014 0.00018 130 4YY 0.00006 -0.00002 -0.00006 -0.00013 0.00015 131 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 132 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 133 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 134 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 135 16 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 136 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 137 17 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 138 2S 0.00009 0.00012 0.00034 0.00161 -0.00051 139 18 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 140 2S 0.00012 0.00009 0.00034 0.00161 0.00053 141 19 O 1S 0.99201 0.03746 -0.00008 -0.00004 0.00015 142 2S 0.02571 0.00103 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00000 0.00008 -0.00008 0.00005 144 2PY 0.00086 0.00002 0.00000 0.00003 0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 146 3S 0.01302 0.00034 0.00171 0.00048 -0.00428 147 3PX 0.00038 -0.00009 -0.00059 0.00046 -0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00059 -0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 0.00001 150 4XX -0.00819 -0.00029 -0.00019 -0.00020 0.00042 151 4YY -0.00826 -0.00035 -0.00051 -0.00005 0.00042 152 4ZZ -0.00818 -0.00029 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ 0.00003 0.00002 0.00017 0.00028 -0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 156 20 O 1S -0.03745 0.99201 -0.00008 -0.00004 -0.00015 157 2S -0.00091 0.02571 -0.00008 0.00002 -0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 -0.00005 159 2PY 0.00005 -0.00086 0.00000 -0.00003 0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00064 0.01300 0.00171 0.00045 0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00045 0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00060 -0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 165 4XX 0.00033 -0.00818 -0.00019 -0.00019 -0.00042 166 4YY 0.00028 -0.00826 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00033 -0.00818 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 -0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00200 -0.01419 0.00283 0.00001 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 178 3PY 0.00079 -0.00073 0.00000 0.00000 -0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00002 186 22 H 1S 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0.00097 182 4ZZ 0.01387 183 4XY 0.01754 184 4XZ 0.00776 185 4YZ 0.01663 186 22 H 1S 0.53920 187 2S 0.31090 188 23 H 1S 0.53879 189 2S 0.31007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034268 -0.023544 -0.012662 0.159142 0.361975 0.000277 2 C -0.023544 5.034176 0.158953 -0.012622 0.000279 0.361978 3 C -0.012662 0.158953 4.931926 0.471538 0.001639 -0.014468 4 C 0.159142 -0.012622 0.471538 4.932131 -0.014490 0.001634 5 H 0.361975 0.000279 0.001639 -0.014490 0.607372 -0.000004 6 H 0.000277 0.361978 -0.014468 0.001634 -0.000004 0.607363 7 C -0.038495 0.365947 -0.025079 -0.012962 0.005493 -0.051183 8 H 0.002075 -0.033042 0.002906 0.000493 -0.000119 -0.000896 9 H 0.002019 -0.039154 -0.006431 0.000640 -0.000179 -0.001368 10 C 0.365851 -0.038513 -0.012984 -0.025189 -0.051170 0.005494 11 H -0.039175 0.002020 0.000642 -0.006428 -0.001360 -0.000179 12 H -0.033005 0.002073 0.000493 0.002911 -0.000902 -0.000119 13 C 0.527948 -0.040496 -0.036125 -0.021771 -0.036892 0.006848 14 H -0.050512 0.005938 0.000523 0.000654 -0.007365 -0.000140 15 C -0.040454 0.528112 -0.021659 -0.036053 0.006847 -0.036894 16 H 0.005937 -0.050521 0.000659 0.000525 -0.000140 -0.007366 17 H 0.002268 -0.034814 0.367989 -0.040677 -0.000062 -0.000541 18 H -0.034872 0.002267 -0.040665 0.367970 -0.000546 -0.000062 19 O -0.000167 -0.032946 0.226606 -0.036305 -0.000020 0.001668 20 O -0.032991 -0.000165 -0.036288 0.226550 0.001665 -0.000020 21 C 0.000367 0.000366 -0.053325 -0.053355 -0.000118 -0.000118 22 H -0.000134 -0.000134 0.004154 0.004161 0.000001 0.000001 23 H 0.001402 0.001400 0.003753 0.003750 -0.000006 -0.000006 7 8 9 10 11 12 1 C -0.038495 0.002075 0.002019 0.365851 -0.039175 -0.033005 2 C 0.365947 -0.033042 -0.039154 -0.038513 0.002020 0.002073 3 C -0.025079 0.002906 -0.006431 -0.012984 0.000642 0.000493 4 C -0.012962 0.000493 0.000640 -0.025189 -0.006428 0.002911 5 H 0.005493 -0.000119 -0.000179 -0.051170 -0.001360 -0.000902 6 H -0.051183 -0.000896 -0.001368 0.005494 -0.000179 -0.000119 7 C 5.085938 0.363302 0.359029 0.334338 -0.030686 -0.035420 8 H 0.363302 0.608929 -0.042688 -0.035443 0.004906 -0.011025 9 H 0.359029 -0.042688 0.627274 -0.030682 -0.012262 0.004903 10 C 0.334338 -0.035443 -0.030682 5.086151 0.359008 0.363280 11 H -0.030686 0.004906 -0.012262 0.359008 0.627304 -0.042681 12 H -0.035420 -0.011025 0.004903 0.363280 -0.042681 0.608898 13 C -0.029298 0.002364 0.000771 -0.024915 0.004048 -0.006283 14 H -0.000131 0.000005 0.000015 0.005176 -0.000175 -0.000024 15 C -0.024931 -0.006286 0.004046 -0.029301 0.000771 0.002362 16 H 0.005177 -0.000024 -0.000175 -0.000132 0.000015 0.000006 17 H -0.002545 -0.000344 0.008629 0.000143 -0.000587 0.000025 18 H 0.000140 0.000025 -0.000585 -0.002552 0.008634 -0.000344 19 O 0.000863 -0.000042 0.000186 0.000257 -0.000005 -0.000001 20 O 0.000256 -0.000001 -0.000005 0.000867 0.000187 -0.000042 21 C -0.000033 0.000001 -0.000011 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 0.000002 -0.000003 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.527948 -0.050512 -0.040454 0.005937 0.002268 -0.034872 2 C -0.040496 0.005938 0.528112 -0.050521 -0.034814 0.002267 3 C -0.036125 0.000523 -0.021659 0.000659 0.367989 -0.040665 4 C -0.021771 0.000654 -0.036053 0.000525 -0.040677 0.367970 5 H -0.036892 -0.007365 0.006847 -0.000140 -0.000062 -0.000546 6 H 0.006848 -0.000140 -0.036894 -0.007366 -0.000541 -0.000062 7 C -0.029298 -0.000131 -0.024931 0.005177 -0.002545 0.000140 8 H 0.002364 0.000005 -0.006286 -0.000024 -0.000344 0.000025 9 H 0.000771 0.000015 0.004046 -0.000175 0.008629 -0.000585 10 C -0.024915 0.005176 -0.029301 -0.000132 0.000143 -0.002552 11 H 0.004048 -0.000175 0.000771 0.000015 -0.000587 0.008634 12 H -0.006283 -0.000024 0.002362 0.000006 0.000025 -0.000344 13 C 4.882744 0.368953 0.551354 -0.050683 0.001388 0.000173 14 H 0.368953 0.612701 -0.050664 -0.007234 0.000013 -0.000176 15 C 0.551354 -0.050664 4.882396 0.368951 0.000161 0.001386 16 H -0.050683 -0.007234 0.368951 0.612730 -0.000176 0.000013 17 H 0.001388 0.000013 0.000161 -0.000176 0.562610 -0.001617 18 H 0.000173 -0.000176 0.001386 0.000013 -0.001617 0.562705 19 O 0.002962 -0.000045 0.003088 0.000093 -0.034802 0.002057 20 O 0.003099 0.000098 0.002948 -0.000046 0.002058 -0.034805 21 C -0.000098 -0.000234 -0.000105 -0.000235 0.005552 0.005550 22 H 0.000462 -0.000005 0.000461 -0.000005 0.000066 0.000067 23 H -0.000768 0.001124 -0.000755 0.001128 -0.000344 -0.000345 19 20 21 22 23 1 C -0.000167 -0.032991 0.000367 -0.000134 0.001402 2 C -0.032946 -0.000165 0.000366 -0.000134 0.001400 3 C 0.226606 -0.036288 -0.053325 0.004154 0.003753 4 C -0.036305 0.226550 -0.053355 0.004161 0.003750 5 H -0.000020 0.001665 -0.000118 0.000001 -0.000006 6 H 0.001668 -0.000020 -0.000118 0.000001 -0.000006 7 C 0.000863 0.000256 -0.000033 0.000005 -0.000039 8 H -0.000042 -0.000001 0.000001 0.000000 0.000002 9 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 10 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 11 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 12 H -0.000001 -0.000042 0.000001 0.000000 0.000002 13 C 0.002962 0.003099 -0.000098 0.000462 -0.000768 14 H -0.000045 0.000098 -0.000234 -0.000005 0.001124 15 C 0.003088 0.002948 -0.000105 0.000461 -0.000755 16 H 0.000093 -0.000046 -0.000235 -0.000005 0.001128 17 H -0.034802 0.002058 0.005552 0.000066 -0.000344 18 H 0.002057 -0.034805 0.005550 0.000067 -0.000345 19 O 8.234524 -0.040859 0.250605 -0.037556 -0.044639 20 O -0.040859 8.234653 0.250661 -0.037564 -0.044646 21 C 0.250605 0.250661 4.669251 0.355649 0.361537 22 H -0.037556 -0.037564 0.355649 0.620144 -0.059681 23 H -0.044639 -0.044646 0.361537 -0.059681 0.626033 Mulliken charges: 1 1 C -0.157517 2 C -0.157556 3 C 0.087906 4 C 0.087753 5 H 0.128101 6 H 0.128101 7 C -0.269685 8 H 0.144900 9 H 0.126031 10 C -0.269617 11 H 0.126017 12 H 0.144890 13 C -0.105784 14 H 0.121504 15 C -0.105781 16 H 0.121503 17 H 0.165607 18 H 0.165580 19 O -0.495522 20 O -0.495610 21 C 0.208135 22 H 0.149902 23 H 0.151142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029416 2 C -0.029456 3 C 0.253513 4 C 0.253334 7 C 0.001246 10 C 0.001291 13 C 0.015720 15 C 0.015723 19 O -0.495522 20 O -0.495610 21 C 0.509179 APT charges: 1 1 C -0.482412 2 C -0.482088 3 C -0.353500 4 C -0.353989 5 H 0.466642 6 H 0.466505 7 C -0.945933 8 H 0.558221 9 H 0.407755 10 C -0.945770 11 H 0.407660 12 H 0.558235 13 C -0.497384 14 H 0.489223 15 C -0.497421 16 H 0.489170 17 H 0.483080 18 H 0.483261 19 O -0.332877 20 O -0.333041 21 C -0.524226 22 H 0.634260 23 H 0.304628 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015770 2 C -0.015583 3 C 0.129580 4 C 0.129272 7 C 0.020043 10 C 0.020125 13 C -0.008161 15 C -0.008251 19 O -0.332877 20 O -0.333041 21 C 0.414662 Electronic spatial extent (au): = 1410.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4374 Y= -0.0004 Z= -0.6651 Tot= 0.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6208 YY= -66.2825 ZZ= -62.7821 XY= 0.0016 XZ= -3.8735 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0590 YY= -1.7207 ZZ= 1.7797 XY= 0.0016 XZ= -3.8735 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3753 YYY= 0.0022 ZZZ= -3.1480 XYY= 4.3899 XXY= -0.0045 XXZ= 2.2983 XZZ= -9.8024 YZZ= -0.0022 YYZ= -2.9586 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7948 YYYY= -455.1896 ZZZZ= -374.1884 XXXY= 0.0196 XXXZ= -9.5777 YYYX= 0.0010 YYYZ= 0.0032 ZZZX= -10.6014 ZZZY= 0.0049 XXYY= -266.3962 XXZZ= -239.5987 YYZZ= -133.3007 XXYZ= -0.0037 YYXZ= -2.6236 ZZXY= -0.0039 N-N= 6.585922730528D+02 E-N=-2.482253277537D+03 KE= 4.957885856677D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163941 29.027138 2 O -19.163892 29.027142 3 O -10.286471 15.889739 4 O -10.242688 15.882576 5 O -10.242153 15.893710 6 O -10.187139 15.884694 7 O -10.187117 15.886272 8 O -10.186834 15.885248 9 O -10.186669 15.891356 10 O -10.168961 15.876893 11 O -10.168453 15.886271 12 O -1.082298 2.281222 13 O -0.993398 2.765543 14 O -0.837169 1.387750 15 O -0.757751 1.701594 16 O -0.738132 1.479131 17 O -0.733922 1.508577 18 O -0.638594 1.878877 19 O -0.608253 1.658325 20 O -0.605052 1.474370 21 O -0.588928 1.404273 22 O -0.528056 1.220484 23 O -0.500982 1.094868 24 O -0.491877 1.131254 25 O -0.473661 1.379858 26 O -0.455834 1.073724 27 O -0.443126 1.579104 28 O -0.425389 1.499435 29 O -0.410448 1.462996 30 O -0.399120 1.225078 31 O -0.392700 1.412099 32 O -0.383715 1.619754 33 O -0.360422 1.477327 34 O -0.355799 1.406747 35 O -0.342291 2.177798 36 O -0.331837 1.831755 37 O -0.323124 1.598379 38 O -0.319412 1.390179 39 O -0.273343 1.543307 40 O -0.198827 1.476946 41 O -0.186861 1.722496 42 V 0.005898 1.530576 43 V 0.019128 1.559327 44 V 0.078062 0.905506 45 V 0.101112 1.301644 46 V 0.106959 1.766180 47 V 0.113296 0.959918 48 V 0.129699 1.412319 49 V 0.136525 1.020834 50 V 0.141414 1.650913 51 V 0.145588 1.326970 52 V 0.165786 1.507000 53 V 0.171155 1.265835 54 V 0.177440 2.082210 55 V 0.186019 1.325880 56 V 0.193987 1.257435 57 V 0.201044 1.189978 58 V 0.204913 1.856875 59 V 0.242652 1.294863 60 V 0.243550 1.344134 61 V 0.246200 1.479949 62 V 0.309001 1.659752 63 V 0.313280 1.479208 64 V 0.327740 1.969633 65 V 0.360814 2.361092 66 V 0.434745 1.985511 67 V 0.467528 1.773642 68 V 0.477507 1.914280 69 V 0.497619 1.773060 70 V 0.506210 2.037206 71 V 0.524929 2.185223 72 V 0.535789 2.539187 73 V 0.537497 1.838649 74 V 0.567313 1.920676 75 V 0.568548 2.043348 76 V 0.577422 1.970291 77 V 0.583369 2.334269 78 V 0.604436 2.046059 79 V 0.641474 2.022021 80 V 0.652261 2.614420 81 V 0.659458 2.489538 82 V 0.688244 2.482771 83 V 0.702191 2.264247 84 V 0.726577 2.407044 85 V 0.744876 2.523215 86 V 0.774364 2.630202 87 V 0.775861 2.354585 88 V 0.801041 2.693030 89 V 0.816296 2.476925 90 V 0.837211 2.554085 91 V 0.837925 2.585384 92 V 0.848563 2.554581 93 V 0.848803 2.770655 94 V 0.863254 2.745909 95 V 0.864881 2.527335 96 V 0.880455 2.371819 97 V 0.884237 2.798020 98 V 0.892374 2.699464 99 V 0.893284 2.451866 100 V 0.907804 2.747307 101 V 0.938205 2.572108 102 V 0.944807 2.524773 103 V 0.954404 2.755124 104 V 0.962591 2.530066 105 V 0.982495 2.441684 106 V 1.029823 2.690070 107 V 1.064504 2.450493 108 V 1.086212 2.993623 109 V 1.122042 2.876644 110 V 1.144923 2.503329 111 V 1.147240 2.554346 112 V 1.196542 2.585769 113 V 1.224616 2.451436 114 V 1.231641 2.877914 115 V 1.245539 2.477665 116 V 1.297559 2.511562 117 V 1.344929 2.607500 118 V 1.374576 3.124223 119 V 1.431192 2.578046 120 V 1.440094 2.656989 121 V 1.463626 2.576046 122 V 1.476240 2.704907 123 V 1.480400 2.654458 124 V 1.543905 2.793842 125 V 1.580724 2.916014 126 V 1.633038 2.802397 127 V 1.652860 2.866741 128 V 1.657314 2.802464 129 V 1.710495 2.860723 130 V 1.726673 2.975076 131 V 1.756222 2.871094 132 V 1.763798 3.101037 133 V 1.787056 3.000064 134 V 1.854235 3.079588 135 V 1.867191 3.244059 136 V 1.890486 3.359607 137 V 1.904210 3.244795 138 V 1.936995 3.850461 139 V 1.971032 3.351286 140 V 1.985178 3.389967 141 V 1.994277 3.627009 142 V 2.016953 3.348103 143 V 2.027795 3.710647 144 V 2.029042 3.573696 145 V 2.070511 3.515234 146 V 2.094919 3.415671 147 V 2.120237 3.509992 148 V 2.152189 3.660300 149 V 2.172328 3.668341 150 V 2.198797 3.524858 151 V 2.241529 3.550009 152 V 2.248734 3.643012 153 V 2.288136 3.666643 154 V 2.297387 3.636163 155 V 2.319261 3.622198 156 V 2.328082 3.671630 157 V 2.367181 3.733153 158 V 2.407003 3.698344 159 V 2.410568 3.830573 160 V 2.447907 3.862960 161 V 2.458506 3.838445 162 V 2.462138 3.860966 163 V 2.514964 3.921443 164 V 2.548349 4.010002 165 V 2.594738 4.321146 166 V 2.632921 4.380523 167 V 2.658562 4.255494 168 V 2.685502 4.264640 169 V 2.695414 4.394362 170 V 2.700829 4.328851 171 V 2.735190 4.248810 172 V 2.755529 4.280658 173 V 2.839724 4.447377 174 V 2.853357 4.626930 175 V 2.869552 4.634526 176 V 2.939319 4.756039 177 V 3.125365 4.954717 178 V 3.133007 4.821138 179 V 4.016014 10.859752 180 V 4.118434 10.602702 181 V 4.151334 10.153185 182 V 4.247209 10.260517 183 V 4.287136 10.374704 184 V 4.389926 10.568749 185 V 4.421280 10.507748 186 V 4.464707 10.424580 187 V 4.521884 10.546602 188 V 4.645671 10.712892 189 V 4.892549 11.635794 Total kinetic energy from orbitals= 4.957885856677D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.817 0.001 173.598 16.418 0.021 165.685 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 -0.010992364 -0.001644216 -0.018204476 2 6 -0.011014154 0.001638545 -0.018218606 3 6 -0.004273698 -0.014551948 0.020472846 4 6 -0.004300343 0.014586642 0.020432893 5 1 0.001631549 0.000128582 0.003596401 6 1 0.001644375 -0.000155828 0.003608238 7 6 0.014025535 -0.008917681 -0.000108182 8 1 -0.005668681 0.002518746 -0.003747676 9 1 -0.000762699 -0.000230563 0.004960307 10 6 0.014017937 0.008931186 -0.000103811 11 1 -0.000762537 0.000230227 0.004957574 12 1 -0.005670496 -0.002520834 -0.003741765 13 6 0.005001359 -0.015223849 0.013663393 14 1 -0.001480741 0.000389712 -0.000140178 15 6 0.004983998 0.015241952 0.013679266 16 1 -0.001473495 -0.000391684 -0.000143955 17 1 -0.000390667 0.003916671 -0.011778629 18 1 -0.000371231 -0.003934980 -0.011741089 19 8 -0.003990293 0.018082514 -0.000472707 20 8 -0.003979366 -0.018101214 -0.000488720 21 6 0.022888155 0.000015902 -0.021284665 22 1 -0.000569514 -0.000003485 0.007633537 23 1 -0.008492631 -0.000004396 -0.002829995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888155 RMS 0.009286738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015494846 RMS 0.003589292 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 0.00189 0.00240 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02298 Eigenvalues --- 0.02371 0.02528 0.02905 0.03344 0.03486 Eigenvalues --- 0.03606 0.04079 0.04375 0.04644 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07651 0.07883 0.08527 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10980 0.11817 Eigenvalues --- 0.11896 0.12699 0.14578 0.18653 0.19119 Eigenvalues --- 0.23561 0.25507 0.25892 0.26151 0.28651 Eigenvalues --- 0.29815 0.29993 0.30414 0.31513 0.31908 Eigenvalues --- 0.32171 0.32740 0.33970 0.35264 0.35273 Eigenvalues --- 0.35975 0.36064 0.37415 0.38788 0.39127 Eigenvalues --- 0.41541 0.41722 0.43879 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.55214 0.55153 -0.18639 0.18635 0.14245 D60 R9 D24 D47 D23 1 -0.14230 -0.13198 0.12189 -0.12183 0.12039 RFO step: Lambda0=4.200952249D-03 Lambda=-1.19669012D-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)= 0.03931515 RMS(Int)= 0.00049583 Iteration 2 RMS(Cart)= 0.00048792 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04693 0.00085 0.00000 0.18379 0.18391 4.23084 R2 2.05841 -0.00044 0.00000 -0.00079 -0.00079 2.05762 R3 2.85377 0.00358 0.00000 0.00559 0.00554 2.85931 R4 2.62372 0.01187 0.00000 -0.00459 -0.00473 2.61898 R5 4.04928 0.00086 0.00000 0.18335 0.18347 4.23275 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 2.85365 0.00359 0.00000 0.00565 0.00560 2.85925 R8 2.62355 0.01188 0.00000 -0.00452 -0.00466 2.61889 R9 2.64450 0.00241 0.00000 -0.02303 -0.02288 2.62162 R10 2.02810 0.00529 0.00000 0.00887 0.00887 2.03697 R11 2.66710 -0.00894 0.00000 -0.03072 -0.03080 2.63630 R12 2.02824 0.00526 0.00000 0.00880 0.00880 2.03704 R13 2.66740 -0.00894 0.00000 -0.03083 -0.03092 2.63648 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.08947 -0.00452 0.00000 -0.01018 -0.01018 2.07929 R16 2.91497 0.00339 0.00000 0.01881 0.01870 2.93366 R17 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R18 2.10001 -0.00712 0.00000 -0.01745 -0.01745 2.08256 R19 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R20 2.66063 -0.01155 0.00000 0.00281 0.00252 2.66315 R21 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R22 2.74597 -0.01549 0.00000 -0.04375 -0.04355 2.70242 R23 2.74588 -0.01549 0.00000 -0.04372 -0.04352 2.70236 R24 2.07333 -0.00177 0.00000 0.00232 0.00232 2.07565 R25 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 1.71268 0.00001 0.00000 0.00294 0.00313 1.71581 A2 1.66252 0.00100 0.00000 -0.01272 -0.01289 1.64964 A3 1.70225 0.00254 0.00000 0.00326 0.00327 1.70552 A4 2.01587 -0.00078 0.00000 0.00434 0.00433 2.02020 A5 2.09639 -0.00076 0.00000 -0.00748 -0.00763 2.08876 A6 2.09456 0.00006 0.00000 0.00581 0.00596 2.10053 A7 1.71229 0.00002 0.00000 0.00313 0.00332 1.71561 A8 1.66224 0.00100 0.00000 -0.01266 -0.01283 1.64941 A9 1.70183 0.00254 0.00000 0.00334 0.00335 1.70519 A10 2.01603 -0.00078 0.00000 0.00430 0.00429 2.02032 A11 2.09654 -0.00076 0.00000 -0.00752 -0.00766 2.08888 A12 2.09470 0.00005 0.00000 0.00575 0.00590 2.10059 A13 1.88221 -0.00061 0.00000 -0.00877 -0.00855 1.87365 A14 1.53243 0.00227 0.00000 0.00159 0.00077 1.53320 A15 1.77875 0.00557 0.00000 0.01672 0.01663 1.79539 A16 2.29979 -0.00319 0.00000 -0.03823 -0.03831 2.26148 A17 1.90632 -0.00305 0.00000 -0.00138 -0.00146 1.90486 A18 1.94762 0.00302 0.00000 0.03827 0.03839 1.98601 A19 1.88281 -0.00060 0.00000 -0.00888 -0.00866 1.87414 A20 1.53343 0.00226 0.00000 0.00128 0.00044 1.53387 A21 1.77896 0.00557 0.00000 0.01668 0.01660 1.79556 A22 2.29932 -0.00319 0.00000 -0.03809 -0.03818 2.26114 A23 1.90610 -0.00306 0.00000 -0.00135 -0.00143 1.90467 A24 1.94728 0.00302 0.00000 0.03837 0.03850 1.98578 A25 1.87875 0.00169 0.00000 0.00320 0.00325 1.88201 A26 1.93894 -0.00149 0.00000 -0.00835 -0.00828 1.93066 A27 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A28 1.83853 -0.00054 0.00000 -0.00057 -0.00060 1.83793 A29 1.90615 0.00023 0.00000 -0.00335 -0.00321 1.90294 A30 1.92704 0.00172 0.00000 0.00922 0.00921 1.93625 A31 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A32 1.93889 -0.00149 0.00000 -0.00833 -0.00826 1.93063 A33 1.87880 0.00169 0.00000 0.00317 0.00322 1.88202 A34 1.92705 0.00171 0.00000 0.00921 0.00920 1.93625 A35 1.90615 0.00023 0.00000 -0.00334 -0.00320 1.90295 A36 1.83854 -0.00054 0.00000 -0.00057 -0.00059 1.83795 A37 2.10990 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A38 2.06018 -0.00029 0.00000 0.00498 0.00482 2.06501 A39 2.09701 0.00015 0.00000 -0.00218 -0.00230 2.09471 A40 2.06028 -0.00029 0.00000 0.00497 0.00481 2.06509 A41 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A42 2.09694 0.00015 0.00000 -0.00214 -0.00226 2.09468 A43 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A44 1.86980 0.00120 0.00000 -0.00279 -0.00280 1.86700 A45 1.85880 0.00362 0.00000 0.01213 0.01203 1.87083 A46 1.88608 0.00076 0.00000 0.01882 0.01843 1.90451 A47 1.89738 0.00171 0.00000 0.01534 0.01504 1.91242 A48 1.88612 0.00077 0.00000 0.01881 0.01842 1.90454 A49 1.89741 0.00172 0.00000 0.01536 0.01506 1.91247 A50 2.03079 -0.00764 0.00000 -0.07383 -0.07375 1.95704 D1 -3.12916 0.00079 0.00000 0.01007 0.01006 -3.11910 D2 0.82454 0.00347 0.00000 0.05299 0.05303 0.87757 D3 -1.12325 -0.00034 0.00000 0.01274 0.01260 -1.11066 D4 1.11661 0.00138 0.00000 0.00773 0.00774 1.12435 D5 -1.21287 0.00406 0.00000 0.05064 0.05071 -1.16216 D6 3.12252 0.00025 0.00000 0.01040 0.01028 3.13279 D7 -0.99962 0.00064 0.00000 0.00384 0.00373 -0.99589 D8 2.95408 0.00332 0.00000 0.04675 0.04670 3.00078 D9 1.00628 -0.00050 0.00000 0.00650 0.00626 1.01255 D10 -1.18913 -0.00059 0.00000 -0.01615 -0.01594 -1.20508 D11 0.98538 -0.00062 0.00000 -0.01066 -0.01058 0.97481 D12 2.98990 -0.00109 0.00000 -0.01393 -0.01382 2.97608 D13 -2.96252 -0.00096 0.00000 -0.01385 -0.01373 -2.97625 D14 -0.78801 -0.00099 0.00000 -0.00836 -0.00836 -0.79637 D15 1.21650 -0.00146 0.00000 -0.01164 -0.01160 1.20490 D16 0.58827 0.00301 0.00000 -0.01882 -0.01875 0.56952 D17 2.76278 0.00298 0.00000 -0.01334 -0.01338 2.74940 D18 -1.51589 0.00251 0.00000 -0.01661 -0.01662 -1.53251 D19 -1.81366 0.00073 0.00000 0.03443 0.03427 -1.77939 D20 1.13642 -0.00080 0.00000 0.00650 0.00630 1.14272 D21 0.00114 0.00213 0.00000 0.03788 0.03788 0.03901 D22 2.95122 0.00060 0.00000 0.00995 0.00990 2.96112 D23 2.71463 -0.00202 0.00000 0.04604 0.04605 2.76068 D24 -0.61848 -0.00355 0.00000 0.01811 0.01808 -0.60040 D25 3.12882 -0.00079 0.00000 -0.01010 -0.01008 3.11874 D26 -0.82493 -0.00347 0.00000 -0.05297 -0.05301 -0.87793 D27 1.12299 0.00034 0.00000 -0.01278 -0.01263 1.11036 D28 -1.11691 -0.00138 0.00000 -0.00775 -0.00776 -1.12466 D29 1.21253 -0.00406 0.00000 -0.05062 -0.05068 1.16185 D30 -3.12274 -0.00025 0.00000 -0.01043 -0.01031 -3.13304 D31 0.99932 -0.00064 0.00000 -0.00389 -0.00378 0.99555 D32 -2.95442 -0.00332 0.00000 -0.04675 -0.04670 -3.00112 D33 -1.00650 0.00049 0.00000 -0.00657 -0.00633 -1.01283 D34 -2.99048 0.00109 0.00000 0.01397 0.01386 -2.97662 D35 -0.98599 0.00062 0.00000 0.01070 0.01062 -0.97537 D36 1.18857 0.00059 0.00000 0.01618 0.01598 1.20455 D37 -1.21764 0.00147 0.00000 0.01191 0.01188 -1.20577 D38 0.78685 0.00100 0.00000 0.00863 0.00863 0.79549 D39 2.96141 0.00097 0.00000 0.01412 0.01400 2.97540 D40 1.51594 -0.00251 0.00000 0.01653 0.01654 1.53248 D41 -2.76275 -0.00298 0.00000 0.01326 0.01330 -2.74945 D42 -0.58820 -0.00301 0.00000 0.01874 0.01866 -0.56954 D43 -1.13649 0.00080 0.00000 -0.00648 -0.00627 -1.14277 D44 1.81386 -0.00073 0.00000 -0.03442 -0.03426 1.77960 D45 -2.95060 -0.00061 0.00000 -0.01021 -0.01016 -2.96076 D46 -0.00025 -0.00214 0.00000 -0.03814 -0.03814 -0.03839 D47 0.61785 0.00355 0.00000 -0.01799 -0.01795 0.59990 D48 -2.71498 0.00202 0.00000 -0.04593 -0.04594 -2.76092 D49 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D50 1.80839 0.00092 0.00000 -0.02784 -0.02751 1.78088 D51 -1.92002 -0.00472 0.00000 -0.01435 -0.01430 -1.93432 D52 -1.80624 -0.00093 0.00000 0.02729 0.02696 -1.77927 D53 0.00197 -0.00001 0.00000 -0.00056 -0.00056 0.00141 D54 2.55674 -0.00565 0.00000 0.01293 0.01266 2.56939 D55 1.91997 0.00472 0.00000 0.01445 0.01440 1.93437 D56 -2.55501 0.00564 0.00000 -0.01341 -0.01313 -2.56814 D57 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00015 D58 1.89212 0.00059 0.00000 0.01090 0.01098 1.90309 D59 -0.09590 -0.00019 0.00000 0.01337 0.01327 -0.08263 D60 -2.77892 0.00602 0.00000 0.02812 0.02822 -2.75069 D61 -1.89242 -0.00059 0.00000 -0.01091 -0.01099 -1.90341 D62 0.09629 0.00019 0.00000 -0.01351 -0.01341 0.08287 D63 2.77751 -0.00602 0.00000 -0.02782 -0.02791 2.74960 D64 0.00007 0.00000 0.00000 0.00004 0.00004 0.00012 D65 -2.18090 0.00176 0.00000 0.00413 0.00420 -2.17670 D66 2.08851 0.00132 0.00000 0.00156 0.00160 2.09011 D67 -2.08832 -0.00132 0.00000 -0.00150 -0.00154 -2.08986 D68 2.01389 0.00044 0.00000 0.00258 0.00262 2.01651 D69 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D70 2.18111 -0.00176 0.00000 -0.00407 -0.00414 2.17698 D71 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D72 -2.01363 -0.00044 0.00000 -0.00255 -0.00258 -2.01621 D73 0.00046 0.00000 0.00000 -0.00008 -0.00008 0.00038 D74 -2.95137 0.00155 0.00000 0.02826 0.02839 -2.92298 D75 2.95201 -0.00155 0.00000 -0.02841 -0.02854 2.92348 D76 0.00018 0.00000 0.00000 -0.00007 -0.00006 0.00012 D77 0.15194 0.00083 0.00000 -0.02002 -0.02002 0.13191 D78 2.17482 0.00393 0.00000 0.01711 0.01739 2.19220 D79 -1.88970 -0.00396 0.00000 -0.05218 -0.05240 -1.94210 D80 -0.15208 -0.00084 0.00000 0.02007 0.02007 -0.13201 D81 -2.17493 -0.00393 0.00000 -0.01707 -0.01734 -2.19227 D82 1.88953 0.00395 0.00000 0.05221 0.05244 1.94197 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190817 0.001800 NO RMS Displacement 0.039270 0.001200 NO Predicted change in Energy=-4.012357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032026 1.362042 0.324884 2 6 0 1.032653 -1.362085 0.324959 3 6 0 -0.672456 -0.693459 -0.964452 4 6 0 -0.672378 0.693844 -0.963924 5 1 0 0.880587 2.437045 0.241139 6 1 0 0.881128 -2.437035 0.240866 7 6 0 2.098804 -0.776030 -0.574591 8 1 0 3.077245 -1.135091 -0.216479 9 1 0 2.001746 -1.169365 -1.597605 10 6 0 2.098403 0.776397 -0.574718 11 1 0 2.000975 1.169512 -1.597783 12 1 0 3.076696 1.136036 -0.216800 13 6 0 0.656549 0.704557 1.485689 14 1 0 0.179575 1.248278 2.297163 15 6 0 0.656661 -0.704722 1.485606 16 1 0 0.179668 -1.248592 2.296979 17 1 0 -0.319442 -1.379898 -1.716841 18 1 0 -0.320238 1.380554 -1.716526 19 8 0 -1.789205 -1.151083 -0.264687 20 8 0 -1.789333 1.150846 -0.263888 21 6 0 -2.441988 -0.000322 0.278173 22 1 0 -3.493658 -0.000290 -0.038755 23 1 0 -2.339537 -0.000724 1.370203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724127 0.000000 3 C 2.965253 2.239875 0.000000 4 C 2.238863 2.965669 1.387303 0.000000 5 H 1.088843 3.803096 3.696680 2.627285 0.000000 6 H 3.803000 1.088829 2.628017 3.696931 4.874080 7 C 2.553119 1.513053 2.799766 3.160942 3.531758 8 H 3.272868 2.127213 3.848994 4.238319 4.218397 9 H 3.323302 2.161604 2.789037 3.320247 4.200496 10 C 1.513083 2.553106 3.160700 2.799200 2.215050 11 H 2.161615 3.323186 3.319488 2.788343 2.498708 12 H 2.127246 3.272953 4.238180 3.848283 2.593304 13 C 1.385907 2.399950 3.118316 2.786891 2.144904 14 H 2.151628 3.381025 3.890300 3.415832 2.476251 15 C 2.399935 1.385857 2.787376 3.118097 3.386671 16 H 3.380988 2.151587 3.416316 3.890055 4.278047 17 H 3.676049 2.448964 1.077918 2.234245 4.454526 18 H 2.448737 3.676961 2.234100 1.077954 2.527964 19 O 3.823969 2.890517 1.395070 2.267154 4.500924 20 O 2.889865 3.824287 2.267083 1.395166 3.006299 21 C 3.731888 3.732254 2.270639 2.270724 4.120878 22 H 4.740253 4.740703 3.049029 3.049160 5.015273 23 H 3.783816 3.783848 2.951212 2.951269 4.193650 6 7 8 9 10 6 H 0.000000 7 C 2.215094 0.000000 8 H 2.593675 1.102051 0.000000 9 H 2.498548 1.100313 1.750823 0.000000 10 C 3.531725 1.552427 2.177213 2.200370 0.000000 11 H 4.200222 2.200369 2.894400 2.338877 1.100315 12 H 4.218626 2.177219 2.271127 2.894306 1.102045 13 C 3.386683 2.918389 3.484459 3.850694 2.515827 14 H 4.278092 4.003528 4.516120 4.933003 3.486011 15 C 2.144918 2.515805 2.990240 3.395782 2.918436 16 H 2.476296 3.486016 3.837486 4.300468 4.003594 17 H 2.528146 2.741770 3.721357 2.333764 3.435116 18 H 4.455182 3.436077 4.485700 3.450773 2.741998 19 O 3.006649 3.918331 4.866715 4.018497 4.350264 20 O 4.501003 4.350516 5.376926 4.640523 3.918075 21 C 4.120930 4.684839 5.656352 4.963061 4.684641 22 H 5.015443 5.671377 6.670542 5.830628 5.671124 23 H 4.193292 4.907360 5.757245 5.387053 4.907336 11 12 13 14 15 11 H 0.000000 12 H 1.750831 0.000000 13 C 3.395801 2.990277 0.000000 14 H 4.300501 3.837436 1.087026 0.000000 15 C 3.850613 3.484701 1.409279 2.168051 0.000000 16 H 4.932905 4.516448 2.168040 2.496871 1.087034 17 H 3.449348 4.484840 3.943819 4.823749 3.415305 18 H 2.333810 3.721307 3.415445 4.046852 3.944155 19 O 4.639803 5.376821 3.533968 4.024439 3.040564 20 O 4.018216 4.866279 3.040153 3.231884 3.533659 21 C 4.962625 5.656163 3.399394 3.536654 3.399368 22 H 5.830094 6.670269 4.477159 4.528584 4.477170 23 H 5.386877 5.757289 3.080144 2.960606 3.079957 16 17 18 19 20 16 H 0.000000 17 H 4.046863 0.000000 18 H 4.823955 2.760452 0.000000 19 O 3.232353 2.078777 3.267245 0.000000 20 O 4.023966 3.267463 2.078741 2.301929 0.000000 21 C 3.536501 3.223122 3.222960 1.430061 1.430027 22 H 4.528492 3.846419 3.846068 2.068944 2.068942 23 H 2.960149 3.938622 3.938705 2.073416 2.073425 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.096825 1.821307 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 1.042115 1.362029 0.294379 2 6 0 1.042665 -1.362098 0.294584 3 6 0 -0.698819 -0.693488 -0.945269 4 6 0 -0.698686 0.693814 -0.944819 5 1 0 0.888360 2.437033 0.214967 6 1 0 0.888752 -2.437047 0.214944 7 6 0 2.082508 -0.776123 -0.635302 8 1 0 3.070838 -1.135195 -0.305470 9 1 0 1.956045 -1.169510 -1.655077 10 6 0 2.082149 0.776304 -0.635501 11 1 0 1.955337 1.169367 -1.655361 12 1 0 3.070346 1.135932 -0.305899 13 6 0 0.700173 0.704618 1.465543 14 1 0 0.246761 1.248397 2.290375 15 6 0 0.700242 -0.704661 1.465533 16 1 0 0.246776 -1.248473 2.290324 17 1 0 -0.367619 -1.379978 -1.707466 18 1 0 -0.368325 1.380473 -1.707279 19 8 0 -1.794985 -1.151041 -0.213637 20 8 0 -1.795023 1.150888 -0.212960 21 6 0 -2.431845 -0.000231 0.347718 22 1 0 -3.492198 -0.000183 0.061180 23 1 0 -2.298015 -0.000578 1.436348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377023 1.0403951 0.9659123 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 653.9100846144 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000029 -0.013872 0.000013 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123121 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.004594114 -0.000722448 -0.006772173 2 6 -0.004613743 0.000724677 -0.006784400 3 6 -0.000415637 -0.006614233 0.006950062 4 6 -0.000451194 0.006621831 0.006924739 5 1 0.000892918 0.000163323 0.001916670 6 1 0.000902562 -0.000171985 0.001925068 7 6 0.004708685 -0.002877373 0.000215560 8 1 -0.001477253 0.000607838 -0.001108577 9 1 -0.000430632 -0.000038476 0.001383932 10 6 0.004706436 0.002880382 0.000215457 11 1 -0.000430203 0.000039097 0.001383607 12 1 -0.001477806 -0.000609176 -0.001106765 13 6 0.002935805 -0.004695303 0.004920918 14 1 -0.000908452 0.000057150 -0.000292593 15 6 0.002933934 0.004699198 0.004925126 16 1 -0.000905201 -0.000057889 -0.000292992 17 1 -0.000177532 0.002435245 -0.004639733 18 1 -0.000156900 -0.002439381 -0.004621937 19 8 -0.001785905 0.004424933 -0.000191220 20 8 -0.001785288 -0.004430099 -0.000193391 21 6 0.005958456 0.000004753 -0.006575796 22 1 -0.000468249 -0.000001119 0.002489595 23 1 -0.002960686 -0.000000942 -0.000671159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950062 RMS 0.003202970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877648 RMS 0.001173102 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 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02528 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09552 0.10089 0.10656 0.10977 0.11813 Eigenvalues --- 0.11889 0.12696 0.14575 0.18650 0.19098 Eigenvalues --- 0.23559 0.25520 0.25891 0.26144 0.28656 Eigenvalues --- 0.29814 0.29991 0.30415 0.31513 0.31909 Eigenvalues --- 0.32133 0.32740 0.33970 0.35264 0.35273 Eigenvalues --- 0.35974 0.36066 0.37511 0.38788 0.39125 Eigenvalues --- 0.41538 0.41738 0.43860 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.55924 0.55874 -0.17963 0.17963 0.14582 D60 R9 D24 D47 D23 1 -0.14572 -0.12720 0.11966 -0.11961 0.11604 RFO step: Lambda0=5.872630116D-04 Lambda=-2.36524481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503274 RMS(Int)= 0.00048766 Iteration 2 RMS(Cart)= 0.00053692 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23084 0.00086 0.00000 0.11161 0.11164 4.34248 R2 2.05762 -0.00011 0.00000 -0.00007 -0.00007 2.05755 R3 2.85931 0.00121 0.00000 0.00292 0.00291 2.86223 R4 2.61898 0.00388 0.00000 -0.00457 -0.00462 2.61436 R5 4.23275 0.00086 0.00000 0.10935 0.10938 4.34213 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.85925 0.00121 0.00000 0.00300 0.00299 2.86225 R8 2.61889 0.00388 0.00000 -0.00443 -0.00448 2.61441 R9 2.62162 0.00189 0.00000 -0.00998 -0.00991 2.61171 R10 2.03697 0.00163 0.00000 0.00462 0.00462 2.04159 R11 2.63630 -0.00146 0.00000 -0.01124 -0.01125 2.62505 R12 2.03704 0.00162 0.00000 0.00454 0.00454 2.04158 R13 2.63648 -0.00146 0.00000 -0.01149 -0.01151 2.62497 R14 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.93366 0.00109 0.00000 0.01025 0.01024 2.94390 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08256 -0.00187 0.00000 -0.00626 -0.00626 2.07630 R19 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R20 2.66315 -0.00348 0.00000 0.00357 0.00347 2.66662 R21 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R22 2.70242 -0.00359 0.00000 -0.01193 -0.01189 2.69054 R23 2.70236 -0.00359 0.00000 -0.01182 -0.01178 2.69058 R24 2.07565 -0.00027 0.00000 0.00265 0.00265 2.07830 R25 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 A1 1.71581 0.00006 0.00000 0.01302 0.01310 1.72891 A2 1.64964 0.00032 0.00000 -0.00929 -0.00937 1.64027 A3 1.70552 0.00113 0.00000 0.00228 0.00231 1.70782 A4 2.02020 -0.00020 0.00000 0.00416 0.00420 2.02440 A5 2.08876 -0.00032 0.00000 -0.00960 -0.00969 2.07907 A6 2.10053 -0.00011 0.00000 0.00313 0.00318 2.10371 A7 1.71561 0.00007 0.00000 0.01323 0.01332 1.72893 A8 1.64941 0.00032 0.00000 -0.00897 -0.00905 1.64036 A9 1.70519 0.00113 0.00000 0.00271 0.00274 1.70793 A10 2.02032 -0.00020 0.00000 0.00404 0.00408 2.02440 A11 2.08888 -0.00032 0.00000 -0.00972 -0.00982 2.07906 A12 2.10059 -0.00011 0.00000 0.00298 0.00304 2.10363 A13 1.87365 -0.00034 0.00000 -0.00490 -0.00483 1.86883 A14 1.53320 0.00095 0.00000 0.01082 0.01047 1.54367 A15 1.79539 0.00235 0.00000 0.01210 0.01209 1.80748 A16 2.26148 -0.00151 0.00000 -0.03814 -0.03810 2.22338 A17 1.90486 -0.00104 0.00000 0.00217 0.00203 1.90689 A18 1.98601 0.00117 0.00000 0.02785 0.02777 2.01377 A19 1.87414 -0.00033 0.00000 -0.00550 -0.00544 1.86871 A20 1.53387 0.00094 0.00000 0.00994 0.00956 1.54344 A21 1.79556 0.00235 0.00000 0.01194 0.01194 1.80750 A22 2.26114 -0.00151 0.00000 -0.03768 -0.03765 2.22349 A23 1.90467 -0.00104 0.00000 0.00239 0.00226 1.90693 A24 1.98578 0.00117 0.00000 0.02809 0.02804 2.01382 A25 1.88201 0.00060 0.00000 0.00299 0.00302 1.88502 A26 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A27 1.96839 -0.00044 0.00000 0.00026 0.00017 1.96856 A28 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83823 A29 1.90294 0.00004 0.00000 0.00059 0.00062 1.90356 A30 1.93625 0.00055 0.00000 0.00180 0.00181 1.93806 A31 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A32 1.93063 -0.00058 0.00000 -0.00576 -0.00574 1.92489 A33 1.88202 0.00060 0.00000 0.00299 0.00301 1.88503 A34 1.93625 0.00054 0.00000 0.00181 0.00181 1.93806 A35 1.90295 0.00005 0.00000 0.00056 0.00060 1.90355 A36 1.83795 -0.00013 0.00000 0.00028 0.00027 1.83822 A37 2.10232 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A38 2.06501 -0.00011 0.00000 0.00324 0.00318 2.06818 A39 2.09471 0.00005 0.00000 -0.00335 -0.00354 2.09117 A40 2.06509 -0.00011 0.00000 0.00312 0.00306 2.06815 A41 2.10231 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A42 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A43 1.86696 0.00056 0.00000 -0.00230 -0.00275 1.86421 A44 1.86700 0.00056 0.00000 -0.00234 -0.00279 1.86421 A45 1.87083 0.00095 0.00000 0.00812 0.00773 1.87856 A46 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A47 1.91242 0.00062 0.00000 0.00447 0.00451 1.91692 A48 1.90454 0.00032 0.00000 0.00995 0.00990 1.91444 A49 1.91247 0.00062 0.00000 0.00437 0.00441 1.91688 A50 1.95704 -0.00267 0.00000 -0.03493 -0.03492 1.92212 D1 -3.11910 0.00031 0.00000 0.00895 0.00893 -3.11016 D2 0.87757 0.00164 0.00000 0.04675 0.04676 0.92434 D3 -1.11066 0.00007 0.00000 0.01484 0.01468 -1.09598 D4 1.12435 0.00043 0.00000 0.00447 0.00448 1.12883 D5 -1.16216 0.00176 0.00000 0.04226 0.04231 -1.11985 D6 3.13279 0.00020 0.00000 0.01035 0.01023 -3.14017 D7 -0.99589 0.00028 0.00000 0.00279 0.00275 -0.99314 D8 3.00078 0.00161 0.00000 0.04059 0.04059 3.04136 D9 1.01255 0.00004 0.00000 0.00868 0.00850 1.02105 D10 -1.20508 -0.00033 0.00000 -0.00998 -0.00993 -1.21500 D11 0.97481 -0.00039 0.00000 -0.01184 -0.01181 0.96299 D12 2.97608 -0.00052 0.00000 -0.01287 -0.01284 2.96324 D13 -2.97625 -0.00052 0.00000 -0.02064 -0.02063 -2.99688 D14 -0.79637 -0.00058 0.00000 -0.02250 -0.02252 -0.81889 D15 1.20490 -0.00071 0.00000 -0.02353 -0.02354 1.18136 D16 0.56952 0.00117 0.00000 -0.01237 -0.01235 0.55717 D17 2.74940 0.00111 0.00000 -0.01424 -0.01424 2.73516 D18 -1.53251 0.00098 0.00000 -0.01527 -0.01526 -1.54777 D19 -1.77939 0.00043 0.00000 0.03368 0.03362 -1.74577 D20 1.14272 -0.00029 0.00000 0.00338 0.00329 1.14602 D21 0.03901 0.00111 0.00000 0.04781 0.04776 0.08678 D22 2.96112 0.00039 0.00000 0.01750 0.01743 2.97856 D23 2.76068 -0.00062 0.00000 0.04252 0.04253 2.80321 D24 -0.60040 -0.00134 0.00000 0.01221 0.01220 -0.58819 D25 3.11874 -0.00031 0.00000 -0.00890 -0.00888 3.10985 D26 -0.87793 -0.00163 0.00000 -0.04671 -0.04672 -0.92465 D27 1.11036 -0.00007 0.00000 -0.01485 -0.01469 1.09567 D28 -1.12466 -0.00043 0.00000 -0.00444 -0.00445 -1.12912 D29 1.16185 -0.00176 0.00000 -0.04225 -0.04229 1.11956 D30 -3.13304 -0.00020 0.00000 -0.01039 -0.01026 3.13989 D31 0.99555 -0.00028 0.00000 -0.00277 -0.00274 0.99281 D32 -3.00112 -0.00161 0.00000 -0.04058 -0.04057 -3.04170 D33 -1.01283 -0.00004 0.00000 -0.00872 -0.00854 -1.02137 D34 -2.97662 0.00052 0.00000 0.01313 0.01310 -2.96353 D35 -0.97537 0.00039 0.00000 0.01214 0.01211 -0.96326 D36 1.20455 0.00033 0.00000 0.01022 0.01017 1.21471 D37 -1.20577 0.00072 0.00000 0.02418 0.02419 -1.18158 D38 0.79549 0.00059 0.00000 0.02318 0.02320 0.81869 D39 2.97540 0.00053 0.00000 0.02126 0.02126 2.99666 D40 1.53248 -0.00098 0.00000 0.01485 0.01485 1.54732 D41 -2.74945 -0.00111 0.00000 0.01386 0.01386 -2.73560 D42 -0.56954 -0.00117 0.00000 0.01194 0.01192 -0.55762 D43 -1.14277 0.00029 0.00000 -0.00336 -0.00328 -1.14604 D44 1.77960 -0.00043 0.00000 -0.03393 -0.03387 1.74574 D45 -2.96076 -0.00040 0.00000 -0.01798 -0.01791 -2.97867 D46 -0.03839 -0.00112 0.00000 -0.04855 -0.04850 -0.08689 D47 0.59990 0.00134 0.00000 -0.01159 -0.01158 0.58832 D48 -2.76092 0.00062 0.00000 -0.04216 -0.04217 -2.80309 D49 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00018 D50 1.78088 0.00026 0.00000 -0.00992 -0.00986 1.77102 D51 -1.93432 -0.00207 0.00000 -0.01225 -0.01221 -1.94653 D52 -1.77927 -0.00027 0.00000 0.00829 0.00825 -1.77102 D53 0.00141 -0.00001 0.00000 -0.00162 -0.00160 -0.00019 D54 2.56939 -0.00234 0.00000 -0.00394 -0.00394 2.56545 D55 1.93437 0.00207 0.00000 0.01259 0.01255 1.94692 D56 -2.56814 0.00233 0.00000 0.00268 0.00270 -2.56543 D57 -0.00015 0.00000 0.00000 0.00035 0.00036 0.00020 D58 1.90309 0.00032 0.00000 0.03276 0.03274 1.93583 D59 -0.08263 -0.00001 0.00000 0.03164 0.03153 -0.05110 D60 -2.75069 0.00275 0.00000 0.05750 0.05779 -2.69291 D61 -1.90341 -0.00032 0.00000 -0.03266 -0.03263 -1.93604 D62 0.08287 0.00001 0.00000 -0.03220 -0.03210 0.05078 D63 2.74960 -0.00275 0.00000 -0.05641 -0.05665 2.69295 D64 0.00012 0.00000 0.00000 0.00017 0.00017 0.00029 D65 -2.17670 0.00067 0.00000 0.00618 0.00620 -2.17050 D66 2.09011 0.00050 0.00000 0.00449 0.00449 2.09461 D67 -2.08986 -0.00050 0.00000 -0.00415 -0.00416 -2.09402 D68 2.01651 0.00017 0.00000 0.00185 0.00187 2.01838 D69 0.00013 0.00000 0.00000 0.00016 0.00016 0.00030 D70 2.17698 -0.00067 0.00000 -0.00590 -0.00592 2.17106 D71 0.00016 0.00000 0.00000 0.00011 0.00011 0.00027 D72 -2.01621 -0.00017 0.00000 -0.00158 -0.00160 -2.01781 D73 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00001 D74 -2.92298 0.00073 0.00000 0.03038 0.03044 -2.89254 D75 2.92348 -0.00073 0.00000 -0.03085 -0.03091 2.89257 D76 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D77 0.13191 0.00015 0.00000 -0.05035 -0.05034 0.08157 D78 2.19220 0.00124 0.00000 -0.02867 -0.02864 2.16357 D79 -1.94210 -0.00147 0.00000 -0.06270 -0.06268 -2.00478 D80 -0.13201 -0.00015 0.00000 0.05056 0.05056 -0.08145 D81 -2.19227 -0.00124 0.00000 0.02887 0.02883 -2.16344 D82 1.94197 0.00147 0.00000 0.06298 0.06296 2.00493 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.217371 0.001800 NO RMS Displacement 0.035008 0.001200 NO Predicted change in Energy=-9.737479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065596 1.365746 0.348378 2 6 0 1.065700 -1.365526 0.348137 3 6 0 -0.701262 -0.690973 -0.956667 4 6 0 -0.701539 0.691086 -0.956461 5 1 0 0.923381 2.443405 0.285704 6 1 0 0.923646 -2.443199 0.285320 7 6 0 2.110606 -0.778690 -0.578100 8 1 0 3.095718 -1.137450 -0.249401 9 1 0 1.982612 -1.173078 -1.595109 10 6 0 2.110387 0.779155 -0.578128 11 1 0 1.982007 1.173477 -1.595115 12 1 0 3.095503 1.138193 -0.249731 13 6 0 0.705865 0.705559 1.509718 14 1 0 0.213151 1.246171 2.314413 15 6 0 0.705904 -0.705557 1.509612 16 1 0 0.213209 -1.246327 2.314210 17 1 0 -0.338835 -1.346828 -1.734927 18 1 0 -0.339263 1.347408 -1.734387 19 8 0 -1.813149 -1.149431 -0.261564 20 8 0 -1.813418 1.148935 -0.261026 21 6 0 -2.486750 -0.000460 0.241675 22 1 0 -3.530022 -0.000511 -0.106351 23 1 0 -2.454565 -0.000688 1.338409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731272 0.000000 3 C 3.009156 2.297757 0.000000 4 C 2.297942 3.009113 1.382058 0.000000 5 H 1.088807 3.812100 3.742629 2.693318 0.000000 6 H 3.812111 1.088808 2.693168 3.742591 4.886604 7 C 2.559103 1.514635 2.838593 3.195552 3.540840 8 H 3.277915 2.128390 3.888011 4.273481 4.222311 9 H 3.326212 2.157305 2.800574 3.329811 4.211695 10 C 1.514625 2.559101 3.195300 2.838630 2.219215 11 H 2.157300 3.326017 3.329223 2.800357 2.504173 12 H 2.128389 3.278134 4.273293 3.888046 2.590055 13 C 1.383461 2.401697 3.164390 2.839548 2.136734 14 H 2.146219 3.378468 3.910069 3.441423 2.460377 15 C 2.401695 1.383487 2.839517 3.164336 3.385441 16 H 3.378459 2.146251 3.441411 3.909939 4.270047 17 H 3.697383 2.512413 1.080364 2.211482 4.476829 18 H 2.512345 3.697410 2.211536 1.080357 2.622260 19 O 3.871087 2.950627 1.389116 2.259660 4.549348 20 O 2.950780 3.870777 2.259660 1.389075 3.076465 21 C 3.807501 3.807183 2.258495 2.258483 4.195641 22 H 4.815926 4.815650 3.033424 3.033366 5.095020 23 H 3.903695 3.903291 2.969500 2.969525 4.300267 6 7 8 9 10 6 H 0.000000 7 C 2.219225 0.000000 8 H 2.590136 1.098726 0.000000 9 H 2.504122 1.098285 1.746770 0.000000 10 C 3.540828 1.557845 2.179980 2.204947 0.000000 11 H 4.211474 2.204952 2.896841 2.346556 1.098287 12 H 4.222513 2.179974 2.275643 2.896644 1.098729 13 C 3.385448 2.921519 3.493219 3.846987 2.517379 14 H 4.270067 4.008370 4.534753 4.926268 3.490616 15 C 2.136750 2.517355 2.998644 3.389372 2.921575 16 H 2.460410 3.490596 3.859121 4.291727 4.008426 17 H 2.622458 2.767813 3.747904 2.332135 3.443353 18 H 4.476925 3.443712 4.492083 3.429775 2.767785 19 O 3.076193 3.953921 4.908897 4.023269 4.383354 20 O 4.549004 4.383404 5.415469 4.645574 3.953927 21 C 4.195197 4.734274 5.718204 4.972324 4.734295 22 H 5.094634 5.713562 6.724101 5.829275 5.713552 23 H 4.299670 5.011893 5.883792 5.446885 5.011991 11 12 13 14 15 11 H 0.000000 12 H 1.746762 0.000000 13 C 3.389318 2.998867 0.000000 14 H 4.291683 3.859333 1.087457 0.000000 15 C 3.846887 3.493549 1.411116 2.167892 0.000000 16 H 4.926147 4.535124 2.167897 2.492499 1.087455 17 H 3.428964 4.491750 3.978870 4.839988 3.468391 18 H 2.331940 3.747746 3.468210 4.087565 3.978765 19 O 4.645156 5.415554 3.594977 4.059613 3.111224 20 O 4.023139 4.908946 3.111094 3.278616 3.594618 21 C 4.972094 5.718353 3.507020 3.624885 3.506832 22 H 5.828991 6.724195 4.588350 4.628786 4.588191 23 H 5.446778 5.884088 3.242907 3.102249 3.242640 16 17 18 19 20 16 H 0.000000 17 H 4.087831 0.000000 18 H 4.839817 2.694236 0.000000 19 O 3.278739 2.093648 3.252038 0.000000 20 O 4.059106 3.252015 2.093637 2.298366 0.000000 21 C 3.624551 3.214529 3.214540 1.423771 1.423795 22 H 4.628494 3.827336 3.827314 2.071657 2.071685 23 H 3.101745 3.966584 3.966603 2.071458 2.071447 21 22 23 21 C 0.000000 22 H 1.099791 0.000000 23 H 1.097206 1.801094 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 1.079957 1.365671 0.295338 2 6 0 1.079635 -1.365601 0.295764 3 6 0 -0.743320 -0.691072 -0.929607 4 6 0 -0.743377 0.690986 -0.929730 5 1 0 0.935267 2.443338 0.238763 6 1 0 0.934773 -2.443265 0.239571 7 6 0 2.082550 -0.779156 -0.676019 8 1 0 3.081209 -1.137998 -0.391217 9 1 0 1.909546 -1.173767 -1.686258 10 6 0 2.082567 0.778689 -0.676420 11 1 0 1.909298 1.172789 -1.686816 12 1 0 3.081325 1.137645 -0.392098 13 6 0 0.771952 0.705821 1.471643 14 1 0 0.315470 1.246706 2.297252 15 6 0 0.771772 -0.705296 1.471882 16 1 0 0.315141 -1.245793 2.297661 17 1 0 -0.415843 -1.347172 -1.723004 18 1 0 -0.415838 1.347064 -1.723110 19 8 0 -1.823375 -1.149184 -0.185793 20 8 0 -1.823271 1.149182 -0.185810 21 6 0 -2.473835 0.000018 0.346524 22 1 0 -3.531508 0.000053 0.045080 23 1 0 -2.393072 0.000046 1.440753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282558 1.0116453 0.9431687 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 650.1555042985 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000106 -0.008548 0.000052 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490150108 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533569 -0.000000645 -0.000936511 2 6 -0.000532356 0.000008266 -0.000922324 3 6 0.000656998 -0.001224752 0.000481270 4 6 0.000673024 0.001224045 0.000491484 5 1 0.000219430 0.000046457 0.000259756 6 1 0.000216728 -0.000045363 0.000257906 7 6 0.000494756 -0.000109674 0.000200946 8 1 0.000050208 -0.000021566 -0.000073492 9 1 -0.000089702 0.000019561 0.000022572 10 6 0.000503514 0.000109601 0.000201467 11 1 -0.000090408 -0.000018460 0.000022800 12 1 0.000049629 0.000020983 -0.000075241 13 6 0.000391737 -0.000461218 0.000601277 14 1 0.000031760 -0.000000726 0.000052683 15 6 0.000396420 0.000454276 0.000586423 16 1 0.000031099 0.000000282 0.000053112 17 1 -0.000238940 0.000253151 -0.000520643 18 1 -0.000240345 -0.000254682 -0.000525177 19 8 -0.000615643 0.000157414 0.000094236 20 8 -0.000629212 -0.000159438 0.000093891 21 6 -0.000490849 0.000001749 0.000083173 22 1 -0.000063015 0.000000656 -0.000240718 23 1 -0.000191263 0.000000082 -0.000208890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224752 RMS 0.000399089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850260 RMS 0.000235274 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 --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01429 0.01497 0.01597 0.02295 Eigenvalues --- 0.02370 0.02528 0.02841 0.03202 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05188 Eigenvalues --- 0.05191 0.05463 0.07200 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12688 0.14570 0.18643 0.19020 Eigenvalues --- 0.23548 0.25514 0.25890 0.26125 0.28655 Eigenvalues --- 0.29807 0.29979 0.30415 0.31513 0.31907 Eigenvalues --- 0.32081 0.32739 0.33967 0.35264 0.35273 Eigenvalues --- 0.35974 0.36064 0.37502 0.38788 0.39110 Eigenvalues --- 0.41533 0.41733 0.43844 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D60 1 0.56206 0.56200 0.17478 -0.17454 -0.15449 D63 R9 D47 D24 D42 1 0.15427 -0.12451 -0.11770 0.11760 0.11196 RFO step: Lambda0=7.254313941D-06 Lambda=-1.89151175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02400946 RMS(Int)= 0.00047722 Iteration 2 RMS(Cart)= 0.00057208 RMS(Int)= 0.00011948 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34248 0.00051 0.00000 0.01948 0.01947 4.36195 R2 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R3 2.86223 0.00019 0.00000 0.00070 0.00073 2.86296 R4 2.61436 0.00051 0.00000 -0.00024 -0.00026 2.61410 R5 4.34213 0.00050 0.00000 0.02308 0.02307 4.36521 R6 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R7 2.86225 0.00018 0.00000 0.00056 0.00059 2.86284 R8 2.61441 0.00050 0.00000 -0.00048 -0.00050 2.61391 R9 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R10 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R11 2.62505 0.00071 0.00000 0.00052 0.00052 2.62557 R12 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 R13 2.62497 0.00072 0.00000 0.00098 0.00099 2.62596 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R16 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R19 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R20 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R21 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R22 2.69054 0.00008 0.00000 0.00010 0.00008 2.69062 R23 2.69058 0.00007 0.00000 -0.00016 -0.00018 2.69041 R24 2.07830 0.00014 0.00000 0.00206 0.00206 2.08036 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07312 A1 1.72891 -0.00001 0.00000 0.00561 0.00562 1.73453 A2 1.64027 -0.00002 0.00000 -0.00062 -0.00066 1.63960 A3 1.70782 0.00034 0.00000 0.00021 0.00024 1.70806 A4 2.02440 0.00000 0.00000 -0.00028 -0.00025 2.02415 A5 2.07907 -0.00001 0.00000 -0.00180 -0.00184 2.07723 A6 2.10371 -0.00013 0.00000 -0.00001 -0.00001 2.10370 A7 1.72893 -0.00002 0.00000 0.00565 0.00566 1.73459 A8 1.64036 -0.00002 0.00000 -0.00140 -0.00145 1.63891 A9 1.70793 0.00034 0.00000 -0.00064 -0.00061 1.70732 A10 2.02440 0.00000 0.00000 -0.00019 -0.00015 2.02425 A11 2.07906 -0.00001 0.00000 -0.00169 -0.00172 2.07733 A12 2.10363 -0.00012 0.00000 0.00046 0.00045 2.10408 A13 1.86883 -0.00012 0.00000 -0.00162 -0.00162 1.86721 A14 1.54367 -0.00001 0.00000 0.00299 0.00295 1.54662 A15 1.80748 0.00078 0.00000 0.00148 0.00160 1.80908 A16 2.22338 -0.00006 0.00000 -0.00564 -0.00558 2.21780 A17 1.90689 -0.00029 0.00000 0.00044 0.00023 1.90712 A18 2.01377 0.00004 0.00000 0.00375 0.00386 2.01763 A19 1.86871 -0.00012 0.00000 -0.00069 -0.00068 1.86803 A20 1.54344 -0.00001 0.00000 0.00428 0.00425 1.54769 A21 1.80750 0.00078 0.00000 0.00155 0.00167 1.80917 A22 2.22349 -0.00006 0.00000 -0.00633 -0.00627 2.21722 A23 1.90693 -0.00029 0.00000 0.00013 -0.00008 1.90685 A24 2.01382 0.00004 0.00000 0.00341 0.00351 2.01733 A25 1.88502 0.00006 0.00000 0.00088 0.00088 1.88590 A26 1.92489 -0.00007 0.00000 -0.00136 -0.00136 1.92353 A27 1.96856 0.00001 0.00000 0.00043 0.00042 1.96898 A28 1.83823 0.00000 0.00000 -0.00009 -0.00009 1.83814 A29 1.90356 -0.00002 0.00000 0.00122 0.00122 1.90478 A30 1.93806 0.00002 0.00000 -0.00102 -0.00101 1.93705 A31 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A32 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A33 1.88503 0.00007 0.00000 0.00075 0.00075 1.88578 A34 1.93806 0.00002 0.00000 -0.00107 -0.00106 1.93700 A35 1.90355 -0.00002 0.00000 0.00129 0.00129 1.90483 A36 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A37 2.09642 0.00003 0.00000 0.00041 0.00040 2.09682 A38 2.06818 -0.00001 0.00000 0.00053 0.00055 2.06873 A39 2.09117 -0.00003 0.00000 -0.00043 -0.00044 2.09072 A40 2.06815 0.00000 0.00000 0.00076 0.00078 2.06893 A41 2.09644 0.00003 0.00000 0.00030 0.00029 2.09673 A42 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09067 A43 1.86421 0.00037 0.00000 0.00222 0.00139 1.86560 A44 1.86421 0.00037 0.00000 0.00224 0.00143 1.86564 A45 1.87856 -0.00015 0.00000 0.00154 0.00089 1.87945 A46 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A47 1.91692 0.00009 0.00000 -0.00193 -0.00176 1.91516 A48 1.91444 -0.00002 0.00000 0.00094 0.00109 1.91553 A49 1.91688 0.00009 0.00000 -0.00168 -0.00152 1.91536 A50 1.92212 0.00001 0.00000 0.00023 0.00022 1.92233 D1 -3.11016 0.00003 0.00000 0.00112 0.00117 -3.10899 D2 0.92434 0.00012 0.00000 0.00643 0.00643 0.93076 D3 -1.09598 0.00001 0.00000 0.00168 0.00156 -1.09442 D4 1.12883 0.00003 0.00000 0.00064 0.00066 1.12950 D5 -1.11985 0.00012 0.00000 0.00595 0.00592 -1.11393 D6 -3.14017 0.00001 0.00000 0.00121 0.00105 -3.13911 D7 -0.99314 0.00011 0.00000 0.00074 0.00077 -0.99236 D8 3.04136 0.00020 0.00000 0.00605 0.00603 3.04739 D9 1.02105 0.00009 0.00000 0.00131 0.00116 1.02221 D10 -1.21500 -0.00014 0.00000 -0.00116 -0.00118 -1.21618 D11 0.96299 -0.00016 0.00000 -0.00330 -0.00330 0.95969 D12 2.96324 -0.00016 0.00000 -0.00355 -0.00355 2.95969 D13 -2.99688 -0.00011 0.00000 -0.00711 -0.00712 -3.00400 D14 -0.81889 -0.00014 0.00000 -0.00925 -0.00925 -0.82814 D15 1.18136 -0.00013 0.00000 -0.00950 -0.00950 1.17186 D16 0.55717 0.00022 0.00000 -0.00130 -0.00131 0.55586 D17 2.73516 0.00020 0.00000 -0.00344 -0.00344 2.73172 D18 -1.54777 0.00020 0.00000 -0.00369 -0.00369 -1.55146 D19 -1.74577 -0.00005 0.00000 -0.00081 -0.00083 -1.74660 D20 1.14602 -0.00008 0.00000 0.00140 0.00136 1.14737 D21 0.08678 0.00014 0.00000 0.00542 0.00541 0.09219 D22 2.97856 0.00011 0.00000 0.00762 0.00760 2.98616 D23 2.80321 -0.00020 0.00000 -0.00020 -0.00019 2.80302 D24 -0.58819 -0.00023 0.00000 0.00201 0.00200 -0.58619 D25 3.10985 -0.00003 0.00000 -0.00014 -0.00019 3.10966 D26 -0.92465 -0.00012 0.00000 -0.00539 -0.00539 -0.93004 D27 1.09567 -0.00001 0.00000 -0.00063 -0.00050 1.09517 D28 -1.12912 -0.00003 0.00000 0.00028 0.00025 -1.12887 D29 1.11956 -0.00012 0.00000 -0.00498 -0.00495 1.11461 D30 3.13989 -0.00001 0.00000 -0.00022 -0.00006 3.13982 D31 0.99281 -0.00011 0.00000 0.00035 0.00031 0.99312 D32 -3.04170 -0.00020 0.00000 -0.00491 -0.00489 -3.04659 D33 -1.02137 -0.00009 0.00000 -0.00015 0.00000 -1.02137 D34 -2.96353 0.00016 0.00000 0.00457 0.00458 -2.95895 D35 -0.96326 0.00016 0.00000 0.00423 0.00424 -0.95902 D36 1.21471 0.00014 0.00000 0.00217 0.00218 1.21690 D37 -1.18158 0.00013 0.00000 0.01018 0.01018 -1.17140 D38 0.81869 0.00014 0.00000 0.00984 0.00984 0.82853 D39 2.99666 0.00011 0.00000 0.00778 0.00779 3.00445 D40 1.54732 -0.00020 0.00000 0.00610 0.00610 1.55342 D41 -2.73560 -0.00020 0.00000 0.00577 0.00577 -2.72983 D42 -0.55762 -0.00022 0.00000 0.00370 0.00371 -0.55391 D43 -1.14604 0.00008 0.00000 -0.00117 -0.00113 -1.14717 D44 1.74574 0.00005 0.00000 0.00132 0.00134 1.74708 D45 -2.97867 -0.00011 0.00000 -0.00695 -0.00693 -2.98560 D46 -0.08689 -0.00014 0.00000 -0.00447 -0.00446 -0.09135 D47 0.58832 0.00023 0.00000 -0.00312 -0.00312 0.58521 D48 -2.80309 0.00020 0.00000 -0.00063 -0.00065 -2.80373 D49 0.00018 0.00000 0.00000 -0.00063 -0.00063 -0.00044 D50 1.77102 -0.00013 0.00000 0.00158 0.00157 1.77258 D51 -1.94653 -0.00071 0.00000 -0.00214 -0.00218 -1.94872 D52 -1.77102 0.00014 0.00000 -0.00063 -0.00062 -1.77164 D53 -0.00019 0.00000 0.00000 0.00157 0.00157 0.00138 D54 2.56545 -0.00058 0.00000 -0.00214 -0.00218 2.56327 D55 1.94692 0.00071 0.00000 0.00048 0.00053 1.94744 D56 -2.56543 0.00058 0.00000 0.00269 0.00272 -2.56272 D57 0.00020 0.00000 0.00000 -0.00103 -0.00103 -0.00083 D58 1.93583 0.00019 0.00000 0.04193 0.04191 1.97774 D59 -0.05110 0.00006 0.00000 0.04288 0.04288 -0.00822 D60 -2.69291 0.00058 0.00000 0.04714 0.04718 -2.64572 D61 -1.93604 -0.00018 0.00000 -0.04127 -0.04126 -1.97730 D62 0.05078 -0.00006 0.00000 -0.04125 -0.04125 0.00953 D63 2.69295 -0.00058 0.00000 -0.04789 -0.04795 2.64500 D64 0.00029 0.00000 0.00000 -0.00142 -0.00143 -0.00114 D65 -2.17050 0.00007 0.00000 0.00087 0.00086 -2.16964 D66 2.09461 0.00007 0.00000 0.00067 0.00067 2.09527 D67 -2.09402 -0.00007 0.00000 -0.00365 -0.00364 -2.09767 D68 2.01838 0.00000 0.00000 -0.00136 -0.00136 2.01702 D69 0.00030 0.00000 0.00000 -0.00155 -0.00155 -0.00126 D70 2.17106 -0.00007 0.00000 -0.00369 -0.00368 2.16738 D71 0.00027 0.00000 0.00000 -0.00139 -0.00139 -0.00112 D72 -2.01781 0.00000 0.00000 -0.00159 -0.00159 -2.01940 D73 0.00001 0.00000 0.00000 0.00026 0.00026 0.00027 D74 -2.89254 0.00002 0.00000 -0.00233 -0.00232 -2.89485 D75 2.89257 -0.00002 0.00000 0.00258 0.00257 2.89513 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 0.08157 -0.00009 0.00000 -0.06762 -0.06761 0.01396 D78 2.16357 -0.00022 0.00000 -0.06506 -0.06515 2.09841 D79 -2.00478 -0.00016 0.00000 -0.06541 -0.06531 -2.07009 D80 -0.08145 0.00009 0.00000 0.06701 0.06700 -0.01445 D81 -2.16344 0.00022 0.00000 0.06445 0.06454 -2.09890 D82 2.00493 0.00016 0.00000 0.06464 0.06454 2.06947 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179241 0.001800 NO RMS Displacement 0.023967 0.001200 NO Predicted change in Energy=-9.471844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078540 1.366402 0.354153 2 6 0 1.080045 -1.366667 0.354353 3 6 0 -0.708596 -0.691243 -0.941993 4 6 0 -0.708166 0.691071 -0.941844 5 1 0 0.941135 2.445101 0.297614 6 1 0 0.943127 -2.445412 0.297608 7 6 0 2.114694 -0.778785 -0.583176 8 1 0 3.103729 -1.138946 -0.267804 9 1 0 1.973134 -1.171789 -1.598960 10 6 0 2.114470 0.779441 -0.582643 11 1 0 1.973936 1.173044 -1.598328 12 1 0 3.102972 1.139723 -0.265793 13 6 0 0.728715 0.705506 1.517946 14 1 0 0.244088 1.245521 2.327937 15 6 0 0.729360 -0.705984 1.517891 16 1 0 0.245205 -1.246459 2.327866 17 1 0 -0.351873 -1.342782 -1.727100 18 1 0 -0.351955 1.342078 -1.727676 19 8 0 -1.815349 -1.149494 -0.238069 20 8 0 -1.815483 1.149584 -0.238567 21 6 0 -2.517812 0.000174 0.222432 22 1 0 -3.540018 0.000036 -0.186263 23 1 0 -2.549415 0.000298 1.319027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733070 0.000000 3 C 3.017905 2.309967 0.000000 4 C 2.308245 3.018628 1.382314 0.000000 5 H 1.088884 3.814720 3.754316 2.707964 0.000000 6 H 3.814637 1.088878 2.709595 3.755068 4.890513 7 C 2.560084 1.514947 2.847346 3.202758 3.542100 8 H 3.281005 2.129373 3.897280 4.281803 4.223968 9 H 3.325261 2.156622 2.802536 3.330378 4.212351 10 C 1.515012 2.560034 3.203396 2.846771 2.219457 11 H 2.156688 3.325979 3.332014 2.803024 2.505874 12 H 2.129329 3.280062 4.282257 3.896550 2.587465 13 C 1.383321 2.402350 3.173022 2.848754 2.135538 14 H 2.146333 3.378962 3.918049 3.450459 2.459081 15 C 2.402289 1.383222 2.849380 3.173096 3.385743 16 H 3.378910 2.146198 3.451084 3.918411 4.270112 17 H 3.703697 2.526540 1.080809 2.209102 4.485465 18 H 2.526047 3.704425 2.208819 1.080846 2.643963 19 O 3.880084 2.963349 1.389391 2.260273 4.561389 20 O 2.962042 3.881644 2.260232 1.389598 3.092701 21 C 3.849373 3.851005 2.259913 2.260021 4.236465 22 H 4.846656 4.848209 3.010970 3.011282 5.127691 23 H 3.994906 3.996520 2.996507 2.996482 4.382270 6 7 8 9 10 6 H 0.000000 7 C 2.219458 0.000000 8 H 2.587420 1.098802 0.000000 9 H 2.505993 1.098321 1.746797 0.000000 10 C 3.542112 1.558226 2.181276 2.204580 0.000000 11 H 4.213118 2.204536 2.896899 2.344833 1.098312 12 H 4.223214 2.181306 2.278670 2.897750 1.098787 13 C 3.385776 2.922118 3.497371 3.845507 2.517590 14 H 4.270114 4.008935 4.538843 4.924785 3.490993 15 C 2.135509 2.517724 3.002298 3.388024 2.921858 16 H 2.458970 3.491114 3.862670 4.290837 4.008676 17 H 2.644287 2.776798 3.756631 2.334805 3.449124 18 H 4.485988 3.448521 4.497606 3.426679 2.776853 19 O 3.094437 3.962545 4.919179 4.025560 4.391241 20 O 4.563047 4.391316 5.425576 4.646833 3.962313 21 C 4.238471 4.766120 5.756705 4.985937 4.765862 22 H 5.129613 5.721876 6.741165 5.810657 5.721697 23 H 4.384363 5.096985 5.981132 5.508347 5.096590 11 12 13 14 15 11 H 0.000000 12 H 1.746849 0.000000 13 C 3.388264 3.001228 0.000000 14 H 4.291059 3.861586 1.087458 0.000000 15 C 3.845846 3.496025 1.411490 2.167956 0.000000 16 H 4.925191 4.537374 2.167930 2.491980 1.087465 17 H 3.428607 4.498244 3.986662 4.847454 3.479158 18 H 2.335610 3.756935 3.479530 4.100315 3.987167 19 O 4.647921 5.425049 3.605118 4.069615 3.123402 20 O 4.026065 4.918540 3.123377 3.292109 3.606175 21 C 4.986642 5.755879 3.565920 3.689463 3.566651 22 H 5.811503 6.740513 4.650171 4.710827 4.650827 23 H 5.508811 5.979918 3.359021 3.220581 3.359873 16 17 18 19 20 16 H 0.000000 17 H 4.099821 0.000000 18 H 4.848148 2.684860 0.000000 19 O 3.292311 2.096745 3.250905 0.000000 20 O 4.071122 3.251119 2.096763 2.299077 0.000000 21 C 3.690693 3.208660 3.208514 1.423816 1.423702 22 H 4.711954 3.787032 3.786922 2.073303 2.073214 23 H 3.222120 3.988978 3.988935 2.070125 2.070172 21 22 23 21 C 0.000000 22 H 1.100880 0.000000 23 H 1.097050 1.801996 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 1.091069 1.366391 0.294327 2 6 0 1.092937 -1.366678 0.293105 3 6 0 -0.753293 -0.690893 -0.919618 4 6 0 -0.753036 0.691421 -0.918804 5 1 0 0.951079 2.445096 0.244675 6 1 0 0.953704 -2.445415 0.242157 7 6 0 2.083480 -0.778180 -0.690541 8 1 0 3.085969 -1.138345 -0.420981 9 1 0 1.895592 -1.170709 -1.698969 10 6 0 2.083078 0.780045 -0.689227 11 1 0 1.896118 1.174122 -1.697214 12 1 0 3.085009 1.140323 -0.417810 13 6 0 0.795005 0.704873 1.472595 14 1 0 0.347918 1.244418 2.304201 15 6 0 0.795830 -0.706616 1.471812 16 1 0 0.349354 -1.247561 2.302846 17 1 0 -0.432821 -1.341995 -1.720562 18 1 0 -0.433279 1.342865 -1.719805 19 8 0 -1.826582 -1.149657 -0.165964 20 8 0 -1.827038 1.149420 -0.165318 21 6 0 -2.507364 -0.000321 0.326798 22 1 0 -3.547217 -0.000415 -0.034646 23 1 0 -2.488704 -0.000738 1.423689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294723 1.0021177 0.9342571 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 648.8473229503 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000351 -0.002200 -0.000128 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277692 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000068556 0.000016960 0.000109477 2 6 0.000037858 -0.000029649 0.000071695 3 6 -0.000054047 0.000200890 -0.000065367 4 6 -0.000130282 -0.000199640 -0.000111662 5 1 -0.000008316 -0.000014243 -0.000038420 6 1 0.000003324 0.000011279 -0.000030772 7 6 -0.000056224 0.000082111 -0.000034855 8 1 -0.000043245 0.000015123 0.000015631 9 1 0.000024376 0.000015468 0.000010239 10 6 -0.000082822 -0.000078318 -0.000037479 11 1 0.000025044 -0.000015342 0.000009187 12 1 -0.000040521 -0.000015334 0.000017309 13 6 0.000113538 0.000072755 -0.000114676 14 1 -0.000008197 0.000015678 -0.000027513 15 6 0.000114723 -0.000061490 -0.000083579 16 1 -0.000003737 -0.000016212 -0.000026391 17 1 0.000042896 -0.000070890 0.000098235 18 1 0.000054914 0.000074078 0.000112010 19 8 0.000028869 0.000162440 0.000187559 20 8 0.000079745 -0.000153487 0.000189833 21 6 -0.000011932 -0.000011391 0.000307672 22 1 0.000008041 -0.000001172 -0.000181303 23 1 -0.000162559 0.000000384 -0.000376829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376829 RMS 0.000100401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371595 RMS 0.000069775 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 --- -0.03892 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03214 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05472 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10970 0.11803 Eigenvalues --- 0.11869 0.12683 0.14568 0.18639 0.18997 Eigenvalues --- 0.23517 0.25513 0.25889 0.26094 0.28655 Eigenvalues --- 0.29781 0.29950 0.30414 0.31512 0.31905 Eigenvalues --- 0.32069 0.32720 0.33949 0.35264 0.35272 Eigenvalues --- 0.35974 0.36064 0.37480 0.38788 0.39107 Eigenvalues --- 0.41531 0.41718 0.43835 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D60 1 0.56185 0.56172 0.17456 -0.17432 -0.15284 D63 R9 D47 D24 D42 1 0.15274 -0.12461 -0.11765 0.11760 0.11191 RFO step: Lambda0=2.237621908D-07 Lambda=-1.58940345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04010158 RMS(Int)= 0.00180623 Iteration 2 RMS(Cart)= 0.00217973 RMS(Int)= 0.00051227 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00051227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36195 0.00002 0.00000 0.01176 0.01171 4.37366 R2 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R3 2.86296 -0.00006 0.00000 -0.00072 -0.00061 2.86235 R4 2.61410 -0.00016 0.00000 -0.00086 -0.00093 2.61316 R5 4.36521 0.00002 0.00000 -0.01783 -0.01786 4.34735 R6 2.05768 -0.00001 0.00000 0.00013 0.00013 2.05781 R7 2.86284 -0.00005 0.00000 0.00044 0.00056 2.86339 R8 2.61391 -0.00014 0.00000 0.00084 0.00077 2.61468 R9 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R10 2.04243 -0.00001 0.00000 0.00088 0.00088 2.04332 R11 2.62557 0.00007 0.00000 0.00189 0.00199 2.62756 R12 2.04250 -0.00002 0.00000 0.00024 0.00024 2.04274 R13 2.62596 0.00004 0.00000 -0.00180 -0.00182 2.62414 R14 2.07643 -0.00004 0.00000 -0.00030 -0.00030 2.07613 R15 2.07553 -0.00002 0.00000 0.00000 0.00000 2.07552 R16 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R17 2.07551 -0.00002 0.00000 0.00017 0.00017 2.07568 R18 2.07641 -0.00004 0.00000 -0.00005 -0.00005 2.07636 R19 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05471 R20 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R21 2.05501 -0.00001 0.00000 -0.00041 -0.00041 2.05460 R22 2.69062 -0.00012 0.00000 -0.00379 -0.00384 2.68678 R23 2.69041 -0.00011 0.00000 -0.00170 -0.00182 2.68858 R24 2.08036 0.00006 0.00000 0.00406 0.00406 2.08442 R25 2.07312 -0.00037 0.00000 -0.00255 -0.00255 2.07058 A1 1.73453 0.00000 0.00000 0.00183 0.00186 1.73640 A2 1.63960 -0.00007 0.00000 -0.00100 -0.00117 1.63844 A3 1.70806 0.00006 0.00000 -0.00645 -0.00632 1.70174 A4 2.02415 0.00000 0.00000 -0.00048 -0.00033 2.02383 A5 2.07723 0.00002 0.00000 0.00038 0.00027 2.07750 A6 2.10370 -0.00002 0.00000 0.00254 0.00249 2.10618 A7 1.73459 0.00000 0.00000 0.00157 0.00160 1.73619 A8 1.63891 -0.00007 0.00000 0.00539 0.00523 1.64414 A9 1.70732 0.00006 0.00000 0.00045 0.00058 1.70790 A10 2.02425 0.00000 0.00000 -0.00137 -0.00123 2.02302 A11 2.07733 0.00002 0.00000 -0.00056 -0.00067 2.07667 A12 2.10408 -0.00002 0.00000 -0.00114 -0.00119 2.10289 A13 1.86721 0.00000 0.00000 0.00385 0.00386 1.87107 A14 1.54662 -0.00014 0.00000 0.00408 0.00397 1.55059 A15 1.80908 0.00018 0.00000 -0.00653 -0.00596 1.80312 A16 2.21780 0.00008 0.00000 -0.00185 -0.00162 2.21619 A17 1.90712 -0.00006 0.00000 -0.00197 -0.00285 1.90427 A18 2.01763 -0.00004 0.00000 0.00268 0.00316 2.02079 A19 1.86803 0.00000 0.00000 -0.00366 -0.00362 1.86440 A20 1.54769 -0.00014 0.00000 -0.00602 -0.00612 1.54157 A21 1.80917 0.00017 0.00000 -0.00734 -0.00680 1.80237 A22 2.21722 0.00009 0.00000 0.00356 0.00376 2.22098 A23 1.90685 -0.00005 0.00000 0.00050 -0.00047 1.90638 A24 2.01733 -0.00004 0.00000 0.00558 0.00603 2.02336 A25 1.88590 -0.00002 0.00000 -0.00057 -0.00055 1.88535 A26 1.92353 0.00002 0.00000 -0.00009 -0.00007 1.92346 A27 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A28 1.83814 0.00000 0.00000 0.00042 0.00041 1.83855 A29 1.90478 0.00000 0.00000 0.00057 0.00056 1.90534 A30 1.93705 -0.00001 0.00000 -0.00031 -0.00026 1.93679 A31 1.96897 0.00002 0.00000 0.00002 -0.00005 1.96893 A32 1.92356 0.00002 0.00000 -0.00034 -0.00032 1.92323 A33 1.88578 -0.00003 0.00000 0.00065 0.00067 1.88646 A34 1.93700 -0.00001 0.00000 0.00018 0.00023 1.93723 A35 1.90483 0.00000 0.00000 0.00006 0.00005 1.90489 A36 1.83825 0.00001 0.00000 -0.00059 -0.00060 1.83764 A37 2.09682 -0.00003 0.00000 -0.00002 -0.00006 2.09676 A38 2.06873 0.00001 0.00000 0.00078 0.00086 2.06960 A39 2.09072 0.00002 0.00000 0.00023 0.00017 2.09090 A40 2.06893 0.00000 0.00000 -0.00111 -0.00103 2.06791 A41 2.09673 -0.00003 0.00000 0.00082 0.00078 2.09750 A42 2.09067 0.00002 0.00000 0.00072 0.00066 2.09133 A43 1.86560 0.00010 0.00000 0.00185 -0.00155 1.86405 A44 1.86564 0.00011 0.00000 0.00148 -0.00218 1.86346 A45 1.87945 -0.00010 0.00000 0.00052 -0.00226 1.87720 A46 1.91552 -0.00001 0.00000 0.00214 0.00279 1.91831 A47 1.91516 0.00006 0.00000 -0.00101 -0.00028 1.91487 A48 1.91553 -0.00001 0.00000 0.00207 0.00272 1.91825 A49 1.91536 0.00006 0.00000 -0.00304 -0.00231 1.91306 A50 1.92233 0.00000 0.00000 -0.00065 -0.00069 1.92165 D1 -3.10899 0.00000 0.00000 -0.00438 -0.00413 -3.11313 D2 0.93076 -0.00004 0.00000 -0.00514 -0.00513 0.92563 D3 -1.09442 0.00002 0.00000 -0.00866 -0.00920 -1.10362 D4 1.12950 0.00001 0.00000 -0.00397 -0.00384 1.12565 D5 -1.11393 -0.00003 0.00000 -0.00473 -0.00484 -1.11878 D6 -3.13911 0.00003 0.00000 -0.00825 -0.00891 3.13516 D7 -0.99236 0.00003 0.00000 -0.00529 -0.00512 -0.99748 D8 3.04739 -0.00001 0.00000 -0.00605 -0.00612 3.04128 D9 1.02221 0.00005 0.00000 -0.00957 -0.01018 1.01203 D10 -1.21618 -0.00003 0.00000 -0.00252 -0.00257 -1.21875 D11 0.95969 -0.00002 0.00000 -0.00253 -0.00256 0.95713 D12 2.95969 -0.00002 0.00000 -0.00305 -0.00307 2.95662 D13 -3.00400 0.00001 0.00000 -0.00398 -0.00402 -3.00802 D14 -0.82814 0.00002 0.00000 -0.00399 -0.00400 -0.83214 D15 1.17186 0.00002 0.00000 -0.00451 -0.00451 1.16735 D16 0.55586 0.00000 0.00000 -0.01023 -0.01027 0.54559 D17 2.73172 0.00001 0.00000 -0.01024 -0.01025 2.72147 D18 -1.55146 0.00001 0.00000 -0.01077 -0.01076 -1.56223 D19 -1.74660 -0.00003 0.00000 -0.00347 -0.00357 -1.75017 D20 1.14737 -0.00004 0.00000 0.00108 0.00092 1.14830 D21 0.09219 0.00001 0.00000 -0.00515 -0.00516 0.08703 D22 2.98616 0.00000 0.00000 -0.00060 -0.00067 2.98549 D23 2.80302 0.00002 0.00000 0.00111 0.00116 2.80418 D24 -0.58619 0.00000 0.00000 0.00566 0.00565 -0.58054 D25 3.10966 0.00000 0.00000 -0.00231 -0.00255 3.10711 D26 -0.93004 0.00004 0.00000 -0.00195 -0.00195 -0.93199 D27 1.09517 -0.00001 0.00000 0.00127 0.00177 1.09694 D28 -1.12887 -0.00001 0.00000 -0.00227 -0.00238 -1.13125 D29 1.11461 0.00003 0.00000 -0.00191 -0.00178 1.11283 D30 3.13982 -0.00002 0.00000 0.00131 0.00194 -3.14142 D31 0.99312 -0.00003 0.00000 -0.00226 -0.00243 0.99069 D32 -3.04659 0.00001 0.00000 -0.00191 -0.00183 -3.04842 D33 -1.02137 -0.00005 0.00000 0.00132 0.00189 -1.01948 D34 -2.95895 0.00001 0.00000 -0.00448 -0.00446 -2.96341 D35 -0.95902 0.00002 0.00000 -0.00435 -0.00431 -0.96333 D36 1.21690 0.00002 0.00000 -0.00482 -0.00475 1.21214 D37 -1.17140 -0.00002 0.00000 -0.00018 -0.00019 -1.17159 D38 0.82853 -0.00001 0.00000 -0.00005 -0.00004 0.82849 D39 3.00445 -0.00001 0.00000 -0.00052 -0.00048 3.00397 D40 1.55342 -0.00001 0.00000 -0.00813 -0.00813 1.54529 D41 -2.72983 -0.00001 0.00000 -0.00799 -0.00799 -2.73782 D42 -0.55391 0.00000 0.00000 -0.00846 -0.00843 -0.56234 D43 -1.14717 0.00005 0.00000 -0.00277 -0.00263 -1.14980 D44 1.74708 0.00003 0.00000 -0.00076 -0.00067 1.74641 D45 -2.98560 0.00000 0.00000 -0.00474 -0.00468 -2.99028 D46 -0.09135 -0.00001 0.00000 -0.00273 -0.00272 -0.09407 D47 0.58521 0.00000 0.00000 0.00364 0.00364 0.58885 D48 -2.80373 -0.00002 0.00000 0.00565 0.00560 -2.79813 D49 -0.00044 0.00000 0.00000 0.00441 0.00441 0.00396 D50 1.77258 -0.00015 0.00000 -0.00502 -0.00505 1.76753 D51 -1.94872 -0.00017 0.00000 0.01450 0.01428 -1.93444 D52 -1.77164 0.00014 0.00000 -0.00339 -0.00336 -1.77500 D53 0.00138 -0.00001 0.00000 -0.01282 -0.01282 -0.01143 D54 2.56327 -0.00003 0.00000 0.00669 0.00651 2.56978 D55 1.94744 0.00018 0.00000 -0.00215 -0.00191 1.94553 D56 -2.56272 0.00003 0.00000 -0.01159 -0.01137 -2.57409 D57 -0.00083 0.00001 0.00000 0.00793 0.00795 0.00713 D58 1.97774 0.00012 0.00000 0.08135 0.08120 2.05894 D59 -0.00822 0.00006 0.00000 0.08098 0.08089 0.07267 D60 -2.64572 0.00005 0.00000 0.08351 0.08363 -2.56209 D61 -1.97730 -0.00013 0.00000 -0.08598 -0.08578 -2.06308 D62 0.00953 -0.00007 0.00000 -0.09352 -0.09340 -0.08387 D63 2.64500 -0.00004 0.00000 -0.07699 -0.07704 2.56796 D64 -0.00114 0.00000 0.00000 0.01096 0.01095 0.00982 D65 -2.16964 -0.00003 0.00000 0.01126 0.01124 -2.15840 D66 2.09527 -0.00002 0.00000 0.01184 0.01181 2.10708 D67 -2.09767 0.00003 0.00000 0.01128 0.01130 -2.08636 D68 2.01702 0.00000 0.00000 0.01158 0.01159 2.02861 D69 -0.00126 0.00000 0.00000 0.01216 0.01216 0.01090 D70 2.16738 0.00003 0.00000 0.01060 0.01062 2.17799 D71 -0.00112 0.00000 0.00000 0.01090 0.01090 0.00978 D72 -2.01940 0.00000 0.00000 0.01148 0.01147 -2.00792 D73 0.00027 0.00000 0.00000 -0.00251 -0.00252 -0.00224 D74 -2.89485 0.00002 0.00000 -0.00453 -0.00449 -2.89934 D75 2.89513 -0.00003 0.00000 0.00198 0.00193 2.89706 D76 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D77 0.01396 -0.00010 0.00000 -0.13725 -0.13715 -0.12320 D78 2.09841 -0.00019 0.00000 -0.13324 -0.13363 1.96479 D79 -2.07009 -0.00016 0.00000 -0.13332 -0.13288 -2.20298 D80 -0.01445 0.00011 0.00000 0.14196 0.14186 0.12742 D81 -2.09890 0.00019 0.00000 0.13790 0.13829 -1.96060 D82 2.06947 0.00016 0.00000 0.13932 0.13889 2.20836 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.304370 0.001800 NO RMS Displacement 0.039985 0.001200 NO Predicted change in Energy=-9.205033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099119 1.368099 0.358658 2 6 0 1.089583 -1.364521 0.355159 3 6 0 -0.709894 -0.690502 -0.909735 4 6 0 -0.714990 0.691791 -0.909515 5 1 0 0.963763 2.447196 0.304403 6 1 0 0.952666 -2.443473 0.301085 7 6 0 2.116884 -0.779149 -0.592443 8 1 0 3.107965 -1.139117 -0.283901 9 1 0 1.966725 -1.174517 -1.606072 10 6 0 2.116785 0.778758 -0.595974 11 1 0 1.956677 1.169992 -1.609772 12 1 0 3.111381 1.139790 -0.299809 13 6 0 0.760480 0.707085 1.525104 14 1 0 0.290375 1.248424 2.342534 15 6 0 0.756648 -0.704207 1.524589 16 1 0 0.283779 -1.243963 2.341394 17 1 0 -0.366982 -1.339515 -1.703681 18 1 0 -0.369196 1.347547 -1.696226 19 8 0 -1.802379 -1.149776 -0.182497 20 8 0 -1.803414 1.144976 -0.175847 21 6 0 -2.554780 -0.004418 0.196343 22 1 0 -3.526231 -0.003460 -0.326110 23 1 0 -2.710481 -0.006622 1.280923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732638 0.000000 3 C 3.019799 2.300517 0.000000 4 C 2.314443 3.014018 1.382303 0.000000 5 H 1.088906 3.814131 3.757713 2.715374 0.000000 6 H 3.814819 1.088948 2.702425 3.751868 4.890683 7 C 2.559515 1.515242 2.845911 3.206823 3.541656 8 H 3.276352 2.129101 3.894737 4.284694 4.219638 9 H 3.328333 2.156828 2.807748 3.340643 4.215763 10 C 1.514692 2.559969 3.201138 2.850407 2.218969 11 H 2.156240 3.322132 3.325972 2.803005 2.506230 12 H 2.129532 3.284543 4.280669 3.900456 2.585855 13 C 1.382827 2.401797 3.169178 2.846860 2.135280 14 H 2.145729 3.378738 3.916277 3.449119 2.458554 15 C 2.402318 1.383627 2.841983 3.168500 3.385719 16 H 3.379184 2.146854 3.444350 3.913195 4.270406 17 H 3.705924 2.522108 1.081276 2.208623 4.488036 18 H 2.525653 3.700206 2.210947 1.080973 2.643582 19 O 3.879592 2.949344 1.390443 2.258837 4.563642 20 O 2.959760 3.866390 2.259061 1.388637 3.095754 21 C 3.906549 3.893132 2.257813 2.256647 4.289783 22 H 4.872776 4.860283 2.957093 2.954118 5.153961 23 H 4.153731 4.140219 3.044507 3.044304 4.524919 6 7 8 9 10 6 H 0.000000 7 C 2.218957 0.000000 8 H 2.586285 1.098643 0.000000 9 H 2.505157 1.098320 1.746945 0.000000 10 C 3.541562 1.557911 2.181301 2.204110 0.000000 11 H 4.209103 2.204490 2.900928 2.344534 1.098401 12 H 4.226216 2.181052 2.278965 2.893540 1.098763 13 C 3.385436 2.921084 3.491654 3.847040 2.518665 14 H 4.270392 4.007653 4.531813 4.926691 3.491589 15 C 2.135516 2.517476 2.998079 3.389176 2.923345 16 H 2.459490 3.490519 3.857356 4.291808 4.009918 17 H 2.641833 2.778210 3.759148 2.341569 3.447201 18 H 4.484239 3.452792 4.502089 3.438817 2.777441 19 O 3.081846 3.958036 4.911403 4.029061 4.387489 20 O 4.549770 4.386861 5.417601 4.651832 3.959619 21 C 4.273422 4.800712 5.795244 5.006180 4.802567 22 H 5.138828 5.702401 6.730829 5.760404 5.703361 23 H 4.507435 5.235433 6.130704 5.619162 5.238517 11 12 13 14 15 11 H 0.000000 12 H 1.746498 0.000000 13 C 3.387125 3.007371 0.000000 14 H 4.289923 3.866764 1.087308 0.000000 15 C 3.844074 3.503359 1.411298 2.167767 0.000000 16 H 4.923157 4.544619 2.167986 2.492396 1.087250 17 H 3.421380 4.496312 3.985574 4.847825 3.476764 18 H 2.334242 3.756003 3.473230 4.093463 3.981315 19 O 4.642084 5.422261 3.596120 4.062851 3.108262 20 O 4.024307 4.916361 3.107819 3.276721 3.586764 21 C 4.999453 5.801789 3.641811 3.777652 3.635862 22 H 5.752135 6.735400 4.723109 4.822380 4.717964 23 H 5.614526 6.140607 3.551981 3.421592 3.544994 16 17 18 19 20 16 H 0.000000 17 H 4.098201 0.000000 18 H 4.841970 2.687074 0.000000 19 O 3.275813 2.100087 3.253001 0.000000 20 O 4.049680 3.251201 2.099897 2.294762 0.000000 21 C 3.767643 3.190460 3.191614 1.421785 1.422737 22 H 4.813585 3.696431 3.697203 2.075170 2.075953 23 H 3.408989 4.021996 4.022289 2.067135 2.066671 21 22 23 21 C 0.000000 22 H 1.103030 0.000000 23 H 1.095702 1.802225 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 1.107491 1.367449 0.285010 2 6 0 1.092160 -1.365127 0.295318 3 6 0 -0.754984 -0.693143 -0.900037 4 6 0 -0.757202 0.689143 -0.906404 5 1 0 0.972314 2.446576 0.230900 6 1 0 0.950958 -2.444015 0.252052 7 6 0 2.082019 -0.786665 -0.695400 8 1 0 3.083881 -1.147386 -0.424899 9 1 0 1.890691 -1.186579 -1.700272 10 6 0 2.085008 0.771203 -0.706576 11 1 0 1.885361 1.157903 -1.715085 12 1 0 3.091382 1.131404 -0.452125 13 6 0 0.814325 0.712841 1.467275 14 1 0 0.378354 1.259182 2.300150 15 6 0 0.807551 -0.698425 1.473846 16 1 0 0.366554 -1.233160 2.311517 17 1 0 -0.445390 -1.346756 -1.703840 18 1 0 -0.441736 1.340309 -1.709503 19 8 0 -1.818511 -1.146425 -0.127524 20 8 0 -1.814524 1.148329 -0.132111 21 6 0 -2.552811 0.002451 0.275415 22 1 0 -3.544343 0.003089 -0.207843 23 1 0 -2.665089 0.005833 1.365344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401543 0.9974490 0.9283332 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 648.5636637290 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002572 -0.000531 0.000988 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424277 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114561 0.000107353 -0.000004569 2 6 0.000152789 -0.000000651 0.000285253 3 6 -0.000239811 -0.000062246 -0.000771806 4 6 0.000494193 0.000043041 -0.000420615 5 1 0.000017408 -0.000000439 0.000021529 6 1 -0.000088351 0.000024667 -0.000045389 7 6 -0.000320032 0.000057979 -0.000077950 8 1 0.000005873 -0.000021217 0.000038221 9 1 -0.000005273 0.000020938 0.000000799 10 6 -0.000096367 -0.000093199 -0.000060989 11 1 -0.000010387 -0.000023557 0.000010679 12 1 -0.000018531 0.000024957 0.000029952 13 6 0.000129937 0.000144371 -0.000006896 14 1 -0.000117482 -0.000001226 -0.000057792 15 6 0.000083051 -0.000226935 -0.000266986 16 1 -0.000154305 0.000007723 -0.000067438 17 1 0.000248977 0.000000697 0.000137777 18 1 0.000146821 -0.000031847 0.000028526 19 8 0.000076226 -0.000529205 0.000807048 20 8 -0.000461902 0.000421045 0.000784677 21 6 -0.000047654 0.000134623 0.000173361 22 1 0.000227941 0.000023434 -0.000316466 23 1 0.000091439 -0.000020308 -0.000220926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807048 RMS 0.000237160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601193 RMS 0.000112862 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 --- -0.03892 -0.00019 0.00031 0.00194 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03216 0.03483 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05472 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09508 0.10037 0.10655 0.10965 0.11804 Eigenvalues --- 0.11872 0.12666 0.14567 0.18627 0.18988 Eigenvalues --- 0.23387 0.25511 0.25888 0.25955 0.28654 Eigenvalues --- 0.29603 0.29901 0.30413 0.31511 0.31905 Eigenvalues --- 0.32025 0.32719 0.33946 0.35263 0.35272 Eigenvalues --- 0.35974 0.36064 0.37394 0.38788 0.39094 Eigenvalues --- 0.41528 0.41657 0.43833 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D60 1 0.56184 0.56153 -0.17487 0.17478 -0.15275 D63 R9 D24 D47 D16 1 0.15213 -0.12436 0.11773 -0.11761 -0.11204 RFO step: Lambda0=3.014130601D-09 Lambda=-5.36671009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06128478 RMS(Int)= 0.02595880 Iteration 2 RMS(Cart)= 0.03486115 RMS(Int)= 0.00354017 Iteration 3 RMS(Cart)= 0.00169975 RMS(Int)= 0.00319559 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00319559 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00319559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37366 -0.00028 0.00000 -0.10587 -0.10608 4.26758 R2 2.05773 0.00000 0.00000 0.00047 0.00047 2.05821 R3 2.86235 -0.00005 0.00000 0.00284 0.00359 2.86594 R4 2.61316 -0.00006 0.00000 0.00434 0.00399 2.61715 R5 4.34735 -0.00028 0.00000 0.06851 0.06805 4.41540 R6 2.05781 -0.00001 0.00000 -0.00023 -0.00023 2.05759 R7 2.86339 -0.00014 0.00000 -0.00426 -0.00359 2.85980 R8 2.61468 -0.00025 0.00000 -0.00653 -0.00684 2.60784 R9 2.61217 0.00022 0.00000 0.00165 0.00131 2.61349 R10 2.04332 -0.00002 0.00000 -0.00079 -0.00079 2.04252 R11 2.62756 0.00029 0.00000 -0.00525 -0.00578 2.62178 R12 2.04274 0.00001 0.00000 0.00311 0.00311 2.04586 R13 2.62414 0.00060 0.00000 0.01837 0.01944 2.64358 R14 2.07613 0.00002 0.00000 0.00097 0.00097 2.07711 R15 2.07552 -0.00001 0.00000 0.00045 0.00045 2.07597 R16 2.94403 0.00001 0.00000 -0.00045 0.00137 2.94540 R17 2.07568 -0.00002 0.00000 -0.00013 -0.00013 2.07555 R18 2.07636 0.00000 0.00000 -0.00076 -0.00076 2.07560 R19 2.05471 0.00001 0.00000 -0.00118 -0.00118 2.05354 R20 2.66697 0.00020 0.00000 -0.00040 -0.00109 2.66588 R21 2.05460 0.00001 0.00000 -0.00036 -0.00036 2.05425 R22 2.68678 0.00016 0.00000 0.00232 0.00102 2.68780 R23 2.68858 -0.00002 0.00000 -0.01136 -0.01137 2.67721 R24 2.08442 -0.00005 0.00000 0.00852 0.00852 2.09295 R25 2.07058 -0.00023 0.00000 -0.00660 -0.00660 2.06398 A1 1.73640 0.00003 0.00000 0.00217 0.00238 1.73878 A2 1.63844 -0.00005 0.00000 0.02123 0.02033 1.65877 A3 1.70174 -0.00005 0.00000 0.00923 0.00997 1.71171 A4 2.02383 0.00004 0.00000 -0.00370 -0.00297 2.02086 A5 2.07750 0.00001 0.00000 -0.00387 -0.00452 2.07298 A6 2.10618 -0.00003 0.00000 -0.00586 -0.00654 2.09964 A7 1.73619 -0.00003 0.00000 -0.00081 -0.00052 1.73568 A8 1.64414 -0.00005 0.00000 -0.01027 -0.01122 1.63292 A9 1.70790 -0.00003 0.00000 -0.02990 -0.02914 1.67875 A10 2.02302 0.00003 0.00000 0.00332 0.00405 2.02707 A11 2.07667 0.00001 0.00000 0.00254 0.00162 2.07829 A12 2.10289 0.00001 0.00000 0.01190 0.01110 2.11399 A13 1.87107 -0.00001 0.00000 -0.02166 -0.02131 1.84976 A14 1.55059 -0.00004 0.00000 -0.03150 -0.03135 1.51925 A15 1.80312 -0.00024 0.00000 -0.03334 -0.02998 1.77314 A16 2.21619 0.00001 0.00000 0.02014 0.02010 2.23629 A17 1.90427 0.00009 0.00000 0.00335 -0.00371 1.90056 A18 2.02079 0.00005 0.00000 0.02569 0.02744 2.04823 A19 1.86440 0.00002 0.00000 0.02355 0.02344 1.88784 A20 1.54157 0.00000 0.00000 0.02716 0.02690 1.56847 A21 1.80237 -0.00014 0.00000 -0.02194 -0.01781 1.78455 A22 2.22098 -0.00003 0.00000 -0.01237 -0.01184 2.20914 A23 1.90638 0.00002 0.00000 -0.01293 -0.01815 1.88823 A24 2.02336 0.00007 0.00000 0.00808 0.01068 2.03404 A25 1.88535 -0.00005 0.00000 0.00273 0.00289 1.88824 A26 1.92346 0.00000 0.00000 -0.00065 -0.00051 1.92295 A27 1.96893 0.00006 0.00000 0.00030 -0.00018 1.96875 A28 1.83855 0.00002 0.00000 -0.00249 -0.00256 1.83599 A29 1.90534 -0.00002 0.00000 -0.00113 -0.00110 1.90424 A30 1.93679 -0.00002 0.00000 0.00109 0.00135 1.93813 A31 1.96893 0.00001 0.00000 -0.00039 -0.00077 1.96816 A32 1.92323 0.00000 0.00000 -0.00137 -0.00124 1.92199 A33 1.88646 -0.00003 0.00000 -0.00152 -0.00142 1.88504 A34 1.93723 0.00000 0.00000 -0.00147 -0.00124 1.93598 A35 1.90489 0.00001 0.00000 0.00248 0.00247 1.90736 A36 1.83764 0.00001 0.00000 0.00252 0.00247 1.84011 A37 2.09676 -0.00002 0.00000 0.00187 0.00162 2.09837 A38 2.06960 -0.00002 0.00000 -0.00551 -0.00505 2.06455 A39 2.09090 0.00003 0.00000 0.00101 0.00067 2.09157 A40 2.06791 0.00005 0.00000 0.00536 0.00590 2.07381 A41 2.09750 -0.00004 0.00000 -0.00207 -0.00233 2.09518 A42 2.09133 -0.00001 0.00000 -0.00196 -0.00231 2.08902 A43 1.86405 -0.00026 0.00000 -0.01952 -0.04246 1.82159 A44 1.86346 -0.00029 0.00000 -0.01510 -0.03480 1.82866 A45 1.87720 0.00042 0.00000 -0.00688 -0.02458 1.85261 A46 1.91831 -0.00017 0.00000 0.00487 0.00870 1.92701 A47 1.91487 -0.00015 0.00000 -0.01195 -0.00701 1.90786 A48 1.91825 -0.00019 0.00000 0.00511 0.00883 1.92708 A49 1.91306 -0.00014 0.00000 0.00119 0.00610 1.91915 A50 1.92165 0.00023 0.00000 0.00728 0.00701 1.92866 D1 -3.11313 0.00000 0.00000 0.01193 0.01347 -3.09965 D2 0.92563 0.00003 0.00000 0.01042 0.01023 0.93586 D3 -1.10362 -0.00003 0.00000 -0.00282 -0.00566 -1.10928 D4 1.12565 -0.00003 0.00000 0.01065 0.01145 1.13710 D5 -1.11878 -0.00001 0.00000 0.00914 0.00821 -1.11057 D6 3.13516 -0.00007 0.00000 -0.00410 -0.00769 3.12748 D7 -0.99748 0.00001 0.00000 0.01097 0.01215 -0.98533 D8 3.04128 0.00004 0.00000 0.00946 0.00891 3.05019 D9 1.01203 -0.00002 0.00000 -0.00378 -0.00698 1.00505 D10 -1.21875 0.00001 0.00000 0.01319 0.01293 -1.20582 D11 0.95713 0.00002 0.00000 0.00992 0.00979 0.96692 D12 2.95662 0.00002 0.00000 0.01136 0.01128 2.96790 D13 -3.00802 0.00000 0.00000 0.00049 0.00033 -3.00769 D14 -0.83214 0.00001 0.00000 -0.00278 -0.00281 -0.83495 D15 1.16735 0.00000 0.00000 -0.00134 -0.00132 1.16603 D16 0.54559 -0.00007 0.00000 0.03608 0.03591 0.58150 D17 2.72147 -0.00007 0.00000 0.03281 0.03277 2.75424 D18 -1.56223 -0.00007 0.00000 0.03425 0.03426 -1.52796 D19 -1.75017 0.00004 0.00000 0.02022 0.01967 -1.73050 D20 1.14830 -0.00001 0.00000 0.00822 0.00740 1.15569 D21 0.08703 0.00005 0.00000 0.02730 0.02724 0.11427 D22 2.98549 -0.00001 0.00000 0.01530 0.01497 3.00046 D23 2.80418 0.00013 0.00000 -0.00934 -0.00904 2.79514 D24 -0.58054 0.00007 0.00000 -0.02134 -0.02132 -0.60186 D25 3.10711 -0.00001 0.00000 0.01407 0.01258 3.11969 D26 -0.93199 -0.00001 0.00000 0.01886 0.01873 -0.91326 D27 1.09694 0.00000 0.00000 0.03424 0.03758 1.13453 D28 -1.13125 0.00001 0.00000 0.01503 0.01416 -1.11709 D29 1.11283 0.00000 0.00000 0.01982 0.02031 1.13314 D30 -3.14142 0.00002 0.00000 0.03520 0.03917 -3.10226 D31 0.99069 0.00000 0.00000 0.01997 0.01885 1.00954 D32 -3.04842 0.00000 0.00000 0.02476 0.02500 -3.02342 D33 -1.01948 0.00001 0.00000 0.04014 0.04386 -0.97563 D34 -2.96341 0.00001 0.00000 0.00673 0.00672 -2.95669 D35 -0.96333 0.00000 0.00000 0.00493 0.00500 -0.95833 D36 1.21214 0.00003 0.00000 0.00609 0.00625 1.21839 D37 -1.17159 -0.00005 0.00000 0.00114 0.00108 -1.17050 D38 0.82849 -0.00006 0.00000 -0.00066 -0.00064 0.82785 D39 3.00397 -0.00003 0.00000 0.00050 0.00061 3.00457 D40 1.54529 0.00007 0.00000 0.04591 0.04600 1.59130 D41 -2.73782 0.00007 0.00000 0.04412 0.04429 -2.69353 D42 -0.56234 0.00009 0.00000 0.04527 0.04553 -0.51681 D43 -1.14980 -0.00003 0.00000 -0.00322 -0.00218 -1.15198 D44 1.74641 -0.00007 0.00000 0.00260 0.00333 1.74974 D45 -2.99028 0.00002 0.00000 0.01532 0.01568 -2.97460 D46 -0.09407 -0.00001 0.00000 0.02114 0.02119 -0.07288 D47 0.58885 -0.00011 0.00000 -0.03109 -0.03120 0.55765 D48 -2.79813 -0.00015 0.00000 -0.02527 -0.02569 -2.82382 D49 0.00396 0.00001 0.00000 -0.01799 -0.01799 -0.01403 D50 1.76753 0.00002 0.00000 0.03230 0.03202 1.79955 D51 -1.93444 0.00015 0.00000 0.00171 -0.00028 -1.93472 D52 -1.77500 0.00006 0.00000 0.03270 0.03283 -1.74217 D53 -0.01143 0.00007 0.00000 0.08299 0.08284 0.07141 D54 2.56978 0.00020 0.00000 0.05240 0.05054 2.62032 D55 1.94553 -0.00023 0.00000 -0.06565 -0.06410 1.88142 D56 -2.57409 -0.00022 0.00000 -0.01536 -0.01409 -2.58818 D57 0.00713 -0.00008 0.00000 -0.04595 -0.04639 -0.03927 D58 2.05894 0.00005 0.00000 0.21014 0.20694 2.26588 D59 0.07267 0.00013 0.00000 0.24947 0.24629 0.31897 D60 -2.56209 -0.00010 0.00000 0.16440 0.16251 -2.39958 D61 -2.06308 0.00003 0.00000 -0.18801 -0.18572 -2.24880 D62 -0.08387 0.00000 0.00000 -0.17713 -0.17484 -0.25871 D63 2.56796 0.00008 0.00000 -0.21023 -0.21033 2.35763 D64 0.00982 -0.00002 0.00000 -0.04519 -0.04514 -0.03533 D65 -2.15840 -0.00003 0.00000 -0.04196 -0.04198 -2.20038 D66 2.10708 -0.00004 0.00000 -0.04565 -0.04573 2.06135 D67 -2.08636 0.00002 0.00000 -0.04805 -0.04791 -2.13428 D68 2.02861 0.00001 0.00000 -0.04482 -0.04475 1.98385 D69 0.01090 -0.00001 0.00000 -0.04851 -0.04850 -0.03760 D70 2.17799 0.00002 0.00000 -0.04498 -0.04492 2.13308 D71 0.00978 0.00001 0.00000 -0.04174 -0.04176 -0.03198 D72 -2.00792 -0.00001 0.00000 -0.04544 -0.04550 -2.05343 D73 -0.00224 0.00003 0.00000 0.02003 0.02002 0.01778 D74 -2.89934 0.00006 0.00000 0.01425 0.01453 -2.88481 D75 2.89706 -0.00003 0.00000 0.00820 0.00793 2.90499 D76 -0.00004 0.00001 0.00000 0.00242 0.00245 0.00241 D77 -0.12320 -0.00017 0.00000 -0.35590 -0.35413 -0.47732 D78 1.96479 -0.00025 0.00000 -0.35106 -0.35329 1.61150 D79 -2.20298 -0.00017 0.00000 -0.34657 -0.34354 -2.54652 D80 0.12742 0.00012 0.00000 0.32870 0.32716 0.45458 D81 -1.96060 0.00018 0.00000 0.32402 0.32640 -1.63420 D82 2.20836 0.00011 0.00000 0.31099 0.30794 2.51630 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.624900 0.001800 NO RMS Displacement 0.092414 0.001200 NO Predicted change in Energy=-5.295205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097208 1.356920 0.353947 2 6 0 1.144714 -1.375071 0.370327 3 6 0 -0.737734 -0.689237 -0.831912 4 6 0 -0.710602 0.693481 -0.825720 5 1 0 0.958648 2.436245 0.307892 6 1 0 1.006370 -2.453847 0.318872 7 6 0 2.115039 -0.778966 -0.626334 8 1 0 3.124444 -1.136371 -0.378315 9 1 0 1.911044 -1.168276 -1.633135 10 6 0 2.109119 0.779634 -0.617043 11 1 0 1.934246 1.177234 -1.625839 12 1 0 3.103857 1.144422 -0.327524 13 6 0 0.809706 0.697812 1.537573 14 1 0 0.353430 1.233908 2.365402 15 6 0 0.824794 -0.712829 1.538019 16 1 0 0.377247 -1.255847 2.366593 17 1 0 -0.412728 -1.359614 -1.614993 18 1 0 -0.409990 1.336470 -1.643194 19 8 0 -1.767229 -1.122073 -0.008729 20 8 0 -1.767464 1.147384 -0.029480 21 6 0 -2.605841 0.017498 0.136580 22 1 0 -3.402629 0.011290 -0.632665 23 1 0 -3.041164 0.020253 1.138285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732453 0.000000 3 C 2.993332 2.336527 0.000000 4 C 2.258306 3.025166 1.382998 0.000000 5 H 1.089156 3.816365 3.734367 2.666214 0.000000 6 H 3.812011 1.088828 2.734968 3.763476 4.890337 7 C 2.561043 1.513341 2.861579 3.192508 3.542259 8 H 3.295815 2.129969 3.914345 4.272716 4.233809 9 H 3.314731 2.154967 2.808463 3.315281 4.203239 10 C 1.516590 2.558852 3.210658 2.828745 2.218885 11 H 2.156959 3.335011 3.354626 2.805251 2.505237 12 H 2.129835 3.266967 4.286553 3.873196 2.583502 13 C 1.384938 2.402403 3.151656 2.810073 2.134583 14 H 2.148090 3.378347 3.887408 3.406975 2.458708 15 C 2.400020 1.380007 2.838772 3.149985 3.383458 16 H 3.375743 2.142032 3.434337 3.895402 4.267062 17 H 3.679156 2.523363 1.080856 2.219658 4.470649 18 H 2.502126 3.718040 2.206599 1.082620 2.624769 19 O 3.805515 2.947390 1.387385 2.253923 4.493582 20 O 2.897804 3.873423 2.253312 1.398922 3.034249 21 C 3.943840 4.007562 2.219747 2.230449 4.311063 22 H 4.799235 4.858634 2.762626 2.783822 5.077971 23 H 4.419048 4.478645 3.113011 3.121228 4.746057 6 7 8 9 10 6 H 0.000000 7 C 2.219862 0.000000 8 H 2.589990 1.099158 0.000000 9 H 2.506284 1.098556 1.745833 0.000000 10 C 3.542230 1.558639 2.181502 2.205908 0.000000 11 H 4.222275 2.204182 2.885422 2.345637 1.098334 12 H 4.214833 2.183224 2.281451 2.911356 1.098360 13 C 3.384800 2.926989 3.520351 3.840394 2.517448 14 H 4.267804 4.013155 4.563411 4.917820 3.490528 15 C 2.133175 2.520621 3.023262 3.382838 2.919114 16 H 2.454417 3.493558 3.885342 4.284627 4.005577 17 H 2.636478 2.775645 3.753770 2.331707 3.454273 18 H 4.496918 3.447441 4.495229 3.414828 2.776502 19 O 3.094155 3.946032 4.905635 4.021259 4.360345 20 O 4.558987 4.375031 5.409989 4.633078 3.938067 21 C 4.380507 4.848000 5.867938 4.994017 4.835251 22 H 5.140194 5.573976 6.632081 5.534206 5.565067 23 H 4.814056 5.508090 6.453880 5.798080 5.493929 11 12 13 14 15 11 H 0.000000 12 H 1.747767 0.000000 13 C 3.391403 2.990180 0.000000 14 H 4.293273 3.850287 1.086686 0.000000 15 C 3.848795 3.481919 1.410722 2.167148 0.000000 16 H 4.927844 4.522606 2.165890 2.489870 1.087061 17 H 3.456010 4.504902 3.958033 4.812161 3.448373 18 H 2.349702 3.756992 3.465952 4.081932 3.980506 19 O 4.647879 5.382017 3.513350 3.960345 3.046062 20 O 4.031366 4.880431 3.049520 3.200177 3.554890 21 C 5.006346 5.838322 3.753874 3.899306 3.777124 22 H 5.552302 6.611464 4.788007 4.958949 4.807007 23 H 5.808071 6.416668 3.930358 3.808154 3.955101 16 17 18 19 20 16 H 0.000000 17 H 4.060524 0.000000 18 H 4.839240 2.696233 0.000000 19 O 3.202941 2.114517 3.249308 0.000000 20 O 4.014532 3.261012 2.117206 2.269551 0.000000 21 C 3.936138 3.126370 3.119142 1.422324 1.416719 22 H 4.988853 3.432762 3.425370 2.085267 2.080458 23 H 3.850026 4.048857 4.048719 2.059965 2.063107 21 22 23 21 C 0.000000 22 H 1.107541 0.000000 23 H 1.092211 1.807485 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 1.071341 1.360067 0.304363 2 6 0 1.147610 -1.370922 0.257678 3 6 0 -0.769181 -0.678874 -0.885273 4 6 0 -0.756288 0.703571 -0.848341 5 1 0 0.920540 2.438576 0.285987 6 1 0 1.019333 -2.449719 0.184948 7 6 0 2.088364 -0.742051 -0.747163 8 1 0 3.106898 -1.093892 -0.530494 9 1 0 1.865184 -1.110876 -1.757601 10 6 0 2.066459 0.815791 -0.702388 11 1 0 1.864166 1.233994 -1.697637 12 1 0 3.063784 1.184827 -0.427524 13 6 0 0.818171 0.671469 1.479008 14 1 0 0.375625 1.183843 2.329015 15 6 0 0.847928 -0.738578 1.447111 16 1 0 0.425343 -1.304904 2.273186 17 1 0 -0.455431 -1.327925 -1.690595 18 1 0 -0.481373 1.367983 -1.657690 19 8 0 -1.774797 -1.141281 -0.048761 20 8 0 -1.799104 1.127932 -0.018018 21 6 0 -2.621623 -0.014479 0.141525 22 1 0 -3.435890 -0.012122 -0.609216 23 1 0 -3.033655 -0.038952 1.152740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674908 0.9965819 0.9245374 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 649.5100677753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013483 -0.000686 -0.005441 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490047581 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000656797 -0.000096622 0.000583669 2 6 -0.000852099 -0.000567015 -0.001178237 3 6 0.005207875 -0.001455692 0.000223530 4 6 -0.000854818 0.001631407 -0.001426388 5 1 -0.000231886 -0.000085537 -0.000248521 6 1 0.000448896 -0.000071172 0.000120205 7 6 0.000555079 0.000496239 -0.000011715 8 1 -0.000166785 -0.000006710 0.000018294 9 1 -0.000094224 0.000116684 0.000109514 10 6 -0.000866530 -0.000295039 -0.000053127 11 1 0.000034096 -0.000101450 0.000044140 12 1 -0.000011854 -0.000034529 0.000135228 13 6 -0.000000687 0.000310948 -0.000557396 14 1 -0.000234676 -0.000026367 -0.000056489 15 6 0.000323536 0.000197611 0.001291485 16 1 -0.000023114 -0.000000629 -0.000014297 17 1 -0.000279025 0.000111450 -0.000382016 18 1 0.000329732 0.000148571 0.000247987 19 8 -0.006321396 -0.001268623 -0.001183127 20 8 -0.001651178 0.001968689 -0.000889099 21 6 0.001425386 -0.001065237 0.002601512 22 1 0.001976381 -0.000340476 0.000121975 23 1 0.000630495 0.000433501 0.000502875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321396 RMS 0.001249048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370319 RMS 0.000540043 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 0.00030 0.00159 0.00273 0.00423 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02299 Eigenvalues --- 0.02371 0.02527 0.02832 0.03216 0.03492 Eigenvalues --- 0.03607 0.04079 0.04362 0.04638 0.05186 Eigenvalues --- 0.05187 0.05469 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09379 Eigenvalues --- 0.09511 0.09993 0.10655 0.10957 0.11801 Eigenvalues --- 0.11869 0.12560 0.14557 0.18552 0.18957 Eigenvalues --- 0.22751 0.25289 0.25519 0.25884 0.28504 Eigenvalues --- 0.28653 0.29881 0.30408 0.31507 0.31805 Eigenvalues --- 0.31907 0.32727 0.33948 0.35259 0.35268 Eigenvalues --- 0.35973 0.36063 0.36965 0.38785 0.39041 Eigenvalues --- 0.41447 0.41519 0.43828 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D63 1 0.56410 0.55949 0.17567 -0.17409 0.15693 D60 R9 D24 D47 D52 1 -0.15361 -0.12363 0.11781 -0.11770 0.11244 RFO step: Lambda0=9.248889872D-06 Lambda=-1.36221281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04883351 RMS(Int)= 0.00280635 Iteration 2 RMS(Cart)= 0.00341632 RMS(Int)= 0.00092004 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00092003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26758 -0.00031 0.00000 0.07595 0.07591 4.34349 R2 2.05821 -0.00004 0.00000 -0.00051 -0.00051 2.05770 R3 2.86594 -0.00037 0.00000 -0.00400 -0.00376 2.86218 R4 2.61715 -0.00019 0.00000 -0.00397 -0.00411 2.61305 R5 4.41540 -0.00024 0.00000 -0.05409 -0.05424 4.36116 R6 2.05759 0.00001 0.00000 0.00018 0.00018 2.05776 R7 2.85980 0.00010 0.00000 0.00213 0.00231 2.86211 R8 2.60784 0.00109 0.00000 0.00533 0.00524 2.61308 R9 2.61349 0.00189 0.00000 0.00123 0.00116 2.61465 R10 2.04252 0.00012 0.00000 0.00078 0.00078 2.04330 R11 2.62178 0.00337 0.00000 0.01276 0.01249 2.63426 R12 2.04586 -0.00001 0.00000 -0.00217 -0.00217 2.04368 R13 2.64358 0.00075 0.00000 -0.01068 -0.01025 2.63333 R14 2.07711 -0.00015 0.00000 -0.00087 -0.00087 2.07624 R15 2.07597 -0.00012 0.00000 -0.00032 -0.00032 2.07565 R16 2.94540 -0.00018 0.00000 -0.00274 -0.00219 2.94321 R17 2.07555 -0.00008 0.00000 -0.00025 -0.00025 2.07530 R18 2.07560 0.00001 0.00000 0.00075 0.00075 2.07635 R19 2.05354 0.00004 0.00000 0.00076 0.00076 2.05429 R20 2.66588 0.00041 0.00000 0.00213 0.00190 2.66778 R21 2.05425 0.00000 0.00000 0.00005 0.00005 2.05430 R22 2.68780 -0.00114 0.00000 -0.00371 -0.00418 2.68362 R23 2.67721 0.00038 0.00000 0.00885 0.00893 2.68614 R24 2.09295 -0.00150 0.00000 -0.00656 -0.00656 2.08639 R25 2.06398 0.00021 0.00000 0.00300 0.00300 2.06698 A1 1.73878 -0.00025 0.00000 -0.00424 -0.00418 1.73460 A2 1.65877 -0.00011 0.00000 -0.01118 -0.01143 1.64734 A3 1.71171 0.00020 0.00000 -0.01065 -0.01040 1.70131 A4 2.02086 0.00010 0.00000 0.00280 0.00295 2.02381 A5 2.07298 0.00008 0.00000 0.00450 0.00424 2.07722 A6 2.09964 -0.00011 0.00000 0.00436 0.00409 2.10373 A7 1.73568 0.00016 0.00000 0.00190 0.00198 1.73766 A8 1.63292 -0.00010 0.00000 0.00605 0.00577 1.63870 A9 1.67875 0.00009 0.00000 0.01780 0.01802 1.69677 A10 2.02707 0.00014 0.00000 -0.00408 -0.00388 2.02319 A11 2.07829 0.00012 0.00000 -0.00024 -0.00058 2.07770 A12 2.11399 -0.00032 0.00000 -0.00564 -0.00589 2.10811 A13 1.84976 0.00003 0.00000 0.01685 0.01700 1.86676 A14 1.51925 0.00035 0.00000 0.02274 0.02287 1.54212 A15 1.77314 0.00057 0.00000 0.01704 0.01781 1.79095 A16 2.23629 -0.00024 0.00000 -0.01325 -0.01356 2.22273 A17 1.90056 -0.00044 0.00000 0.00277 0.00052 1.90107 A18 2.04823 0.00027 0.00000 -0.01715 -0.01681 2.03142 A19 1.88784 -0.00024 0.00000 -0.01818 -0.01825 1.86959 A20 1.56847 0.00015 0.00000 -0.02017 -0.02020 1.54827 A21 1.78455 -0.00026 0.00000 -0.00144 -0.00009 1.78446 A22 2.20914 -0.00010 0.00000 0.01079 0.01069 2.21983 A23 1.88823 0.00031 0.00000 0.01568 0.01406 1.90229 A24 2.03404 -0.00004 0.00000 -0.00328 -0.00292 2.03112 A25 1.88824 -0.00005 0.00000 -0.00124 -0.00121 1.88702 A26 1.92295 -0.00003 0.00000 -0.00109 -0.00105 1.92190 A27 1.96875 0.00005 0.00000 0.00062 0.00051 1.96925 A28 1.83599 0.00005 0.00000 0.00171 0.00169 1.83768 A29 1.90424 0.00001 0.00000 0.00140 0.00140 1.90564 A30 1.93813 -0.00002 0.00000 -0.00128 -0.00122 1.93691 A31 1.96816 0.00040 0.00000 0.00146 0.00142 1.96958 A32 1.92199 -0.00004 0.00000 0.00192 0.00193 1.92392 A33 1.88504 -0.00019 0.00000 -0.00081 -0.00079 1.88424 A34 1.93598 -0.00014 0.00000 0.00038 0.00043 1.93641 A35 1.90736 -0.00015 0.00000 -0.00199 -0.00202 1.90534 A36 1.84011 0.00010 0.00000 -0.00124 -0.00124 1.83887 A37 2.09837 -0.00010 0.00000 -0.00125 -0.00132 2.09705 A38 2.06455 0.00024 0.00000 0.00393 0.00406 2.06861 A39 2.09157 -0.00012 0.00000 -0.00140 -0.00149 2.09008 A40 2.07381 -0.00023 0.00000 -0.00450 -0.00433 2.06948 A41 2.09518 0.00008 0.00000 0.00108 0.00098 2.09615 A42 2.08902 0.00013 0.00000 0.00142 0.00129 2.09031 A43 1.82159 -0.00068 0.00000 0.03460 0.02768 1.84927 A44 1.82866 -0.00052 0.00000 0.02497 0.01957 1.84824 A45 1.85261 0.00214 0.00000 0.02583 0.02083 1.87344 A46 1.92701 -0.00157 0.00000 -0.01390 -0.01268 1.91433 A47 1.90786 0.00005 0.00000 0.00615 0.00743 1.91529 A48 1.92708 -0.00124 0.00000 -0.01228 -0.01111 1.91596 A49 1.91915 -0.00042 0.00000 -0.00785 -0.00664 1.91252 A50 1.92866 0.00106 0.00000 0.00286 0.00274 1.93140 D1 -3.09965 -0.00012 0.00000 -0.00768 -0.00722 -3.10687 D2 0.93586 -0.00001 0.00000 -0.00619 -0.00632 0.92954 D3 -1.10928 0.00002 0.00000 0.00224 0.00147 -1.10780 D4 1.13710 -0.00015 0.00000 -0.00714 -0.00687 1.13023 D5 -1.11057 -0.00004 0.00000 -0.00565 -0.00597 -1.11654 D6 3.12748 -0.00001 0.00000 0.00278 0.00183 3.12930 D7 -0.98533 -0.00005 0.00000 -0.00712 -0.00677 -0.99209 D8 3.05019 0.00006 0.00000 -0.00563 -0.00587 3.04432 D9 1.00505 0.00009 0.00000 0.00280 0.00193 1.00698 D10 -1.20582 -0.00023 0.00000 0.00099 0.00089 -1.20493 D11 0.96692 -0.00015 0.00000 0.00402 0.00397 0.97089 D12 2.96790 -0.00016 0.00000 0.00311 0.00307 2.97097 D13 -3.00769 0.00008 0.00000 0.01098 0.01094 -2.99675 D14 -0.83495 0.00016 0.00000 0.01402 0.01402 -0.82093 D15 1.16603 0.00016 0.00000 0.01311 0.01312 1.17915 D16 0.58150 -0.00009 0.00000 -0.01752 -0.01756 0.56394 D17 2.75424 -0.00001 0.00000 -0.01448 -0.01448 2.73976 D18 -1.52796 -0.00001 0.00000 -0.01539 -0.01539 -1.54335 D19 -1.73050 0.00013 0.00000 -0.00643 -0.00657 -1.73707 D20 1.15569 0.00019 0.00000 -0.00104 -0.00126 1.15444 D21 0.11427 -0.00002 0.00000 -0.01657 -0.01660 0.09766 D22 3.00046 0.00004 0.00000 -0.01119 -0.01129 2.98917 D23 2.79514 0.00016 0.00000 0.01234 0.01243 2.80757 D24 -0.60186 0.00022 0.00000 0.01772 0.01775 -0.58411 D25 3.11969 0.00006 0.00000 -0.00408 -0.00456 3.11513 D26 -0.91326 -0.00007 0.00000 -0.00782 -0.00782 -0.92108 D27 1.13453 0.00030 0.00000 -0.01988 -0.01886 1.11566 D28 -1.11709 0.00020 0.00000 -0.00664 -0.00695 -1.12404 D29 1.13314 0.00007 0.00000 -0.01039 -0.01021 1.12293 D30 -3.10226 0.00044 0.00000 -0.02245 -0.02125 -3.12351 D31 1.00954 -0.00012 0.00000 -0.00886 -0.00922 1.00032 D32 -3.02342 -0.00026 0.00000 -0.01261 -0.01248 -3.03590 D33 -0.97563 0.00012 0.00000 -0.02467 -0.02352 -0.99915 D34 -2.95669 -0.00001 0.00000 0.00594 0.00594 -2.95074 D35 -0.95833 0.00000 0.00000 0.00671 0.00673 -0.95160 D36 1.21839 -0.00002 0.00000 0.00465 0.00470 1.22308 D37 -1.17050 0.00014 0.00000 0.01050 0.01047 -1.16003 D38 0.82785 0.00015 0.00000 0.01127 0.01125 0.83911 D39 3.00457 0.00013 0.00000 0.00921 0.00922 3.01380 D40 1.59130 -0.00001 0.00000 -0.01790 -0.01787 1.57343 D41 -2.69353 0.00001 0.00000 -0.01713 -0.01708 -2.71062 D42 -0.51681 -0.00001 0.00000 -0.01919 -0.01911 -0.53593 D43 -1.15198 0.00015 0.00000 0.00175 0.00205 -1.14993 D44 1.74974 0.00007 0.00000 -0.00746 -0.00724 1.74250 D45 -2.97460 -0.00012 0.00000 -0.01113 -0.01104 -2.98564 D46 -0.07288 -0.00020 0.00000 -0.02034 -0.02033 -0.09321 D47 0.55765 0.00002 0.00000 0.01894 0.01891 0.57656 D48 -2.82382 -0.00005 0.00000 0.00973 0.00962 -2.81420 D49 -0.01403 -0.00003 0.00000 0.00899 0.00899 -0.00504 D50 1.79955 -0.00008 0.00000 -0.02800 -0.02825 1.77130 D51 -1.93472 0.00023 0.00000 0.01182 0.01126 -1.92346 D52 -1.74217 -0.00043 0.00000 -0.03009 -0.02994 -1.77211 D53 0.07141 -0.00048 0.00000 -0.06707 -0.06718 0.00423 D54 2.62032 -0.00017 0.00000 -0.02725 -0.02767 2.59265 D55 1.88142 0.00044 0.00000 0.03721 0.03751 1.91894 D56 -2.58818 0.00039 0.00000 0.00023 0.00027 -2.58791 D57 -0.03927 0.00070 0.00000 0.04005 0.03978 0.00052 D58 2.26588 -0.00143 0.00000 -0.11108 -0.11186 2.15402 D59 0.31897 -0.00156 0.00000 -0.13851 -0.13927 0.17970 D60 -2.39958 -0.00066 0.00000 -0.07990 -0.08047 -2.48004 D61 -2.24880 0.00087 0.00000 0.09315 0.09356 -2.15524 D62 -0.25871 0.00060 0.00000 0.07814 0.07842 -0.18028 D63 2.35763 0.00084 0.00000 0.11800 0.11758 2.47520 D64 -0.03533 0.00008 0.00000 0.01759 0.01759 -0.01774 D65 -2.20038 -0.00006 0.00000 0.01368 0.01366 -2.18672 D66 2.06135 -0.00001 0.00000 0.01614 0.01612 2.07747 D67 -2.13428 0.00011 0.00000 0.01780 0.01783 -2.11645 D68 1.98385 -0.00003 0.00000 0.01389 0.01390 1.99775 D69 -0.03760 0.00002 0.00000 0.01635 0.01636 -0.02124 D70 2.13308 0.00006 0.00000 0.01563 0.01565 2.14872 D71 -0.03198 -0.00008 0.00000 0.01172 0.01172 -0.02026 D72 -2.05343 -0.00004 0.00000 0.01419 0.01417 -2.03926 D73 0.01778 -0.00016 0.00000 -0.01892 -0.01892 -0.00115 D74 -2.88481 -0.00008 0.00000 -0.00971 -0.00962 -2.89443 D75 2.90499 -0.00010 0.00000 -0.01354 -0.01361 2.89139 D76 0.00241 -0.00002 0.00000 -0.00432 -0.00431 -0.00190 D77 -0.47732 0.00136 0.00000 0.18720 0.18759 -0.28973 D78 1.61150 0.00029 0.00000 0.18024 0.17954 1.79104 D79 -2.54652 0.00064 0.00000 0.17889 0.17962 -2.36690 D80 0.45458 -0.00081 0.00000 -0.16441 -0.16466 0.28992 D81 -1.63420 0.00048 0.00000 -0.15639 -0.15560 -1.78980 D82 2.51630 0.00025 0.00000 -0.14660 -0.14743 2.36887 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.315874 0.001800 NO RMS Displacement 0.048571 0.001200 NO Predicted change in Energy=-8.613672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103204 1.365574 0.357178 2 6 0 1.113852 -1.367753 0.360508 3 6 0 -0.717911 -0.694510 -0.871339 4 6 0 -0.715604 0.689096 -0.874608 5 1 0 0.962955 2.444048 0.303314 6 1 0 0.979915 -2.447158 0.308581 7 6 0 2.114034 -0.777221 -0.611506 8 1 0 3.113423 -1.142083 -0.337212 9 1 0 1.931774 -1.164593 -1.623028 10 6 0 2.117667 0.780231 -0.603160 11 1 0 1.957723 1.178663 -1.613959 12 1 0 3.112801 1.137078 -0.303767 13 6 0 0.782607 0.705218 1.529008 14 1 0 0.312408 1.243557 2.348069 15 6 0 0.788876 -0.706493 1.530640 16 1 0 0.325087 -1.247299 2.351731 17 1 0 -0.388361 -1.352963 -1.663159 18 1 0 -0.386446 1.340325 -1.672814 19 8 0 -1.786901 -1.142979 -0.097162 20 8 0 -1.781861 1.146221 -0.102620 21 6 0 -2.580160 0.003202 0.174371 22 1 0 -3.470587 0.002334 -0.478403 23 1 0 -2.874010 0.007920 1.227948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733350 0.000000 3 C 3.011587 2.307826 0.000000 4 C 2.298474 3.017126 1.383611 0.000000 5 H 1.088888 3.815215 3.749089 2.699059 0.000000 6 H 3.815034 1.088922 2.710462 3.756436 4.891239 7 C 2.559628 1.514563 2.845042 3.197837 3.540967 8 H 3.288085 2.129794 3.894192 4.278254 4.230262 9 H 3.318055 2.155153 2.794073 3.317364 4.203771 10 C 1.514599 2.559323 3.207379 2.847704 2.218860 11 H 2.156507 3.330897 3.349519 2.816557 2.503337 12 H 2.127801 3.272802 4.283830 3.896567 2.588156 13 C 1.382764 2.402566 3.157919 2.832360 2.135037 14 H 2.145668 3.378113 3.896440 3.427810 2.458742 15 C 2.401931 1.382782 2.835499 3.161701 3.385638 16 H 3.377989 2.145141 3.432433 3.904091 4.269535 17 H 3.700942 2.520336 1.081269 2.213347 4.484458 18 H 2.518047 3.703914 2.211964 1.081470 2.635179 19 O 3.853825 2.945226 1.393992 2.260220 4.537494 20 O 2.929698 3.862604 2.260799 1.393497 3.063194 21 C 3.931494 3.944603 2.246838 2.246637 4.304419 22 H 4.845222 4.857777 2.866569 2.866801 5.121459 23 H 4.291817 4.306736 3.090174 3.089249 4.638100 6 7 8 9 10 6 H 0.000000 7 C 2.218440 0.000000 8 H 2.583046 1.098699 0.000000 9 H 2.506416 1.098386 1.746460 0.000000 10 C 3.541439 1.557478 2.181180 2.203866 0.000000 11 H 4.218869 2.203368 2.889911 2.343417 1.098202 12 H 4.215557 2.181004 2.279406 2.903956 1.098757 13 C 3.386126 2.924401 3.511125 3.840847 2.516774 14 H 4.269245 4.011045 4.554964 4.918449 3.490470 15 C 2.135378 2.519888 3.013657 3.385512 2.920468 16 H 2.458235 3.493147 3.875087 4.288005 4.006943 17 H 2.637651 2.774786 3.750346 2.328116 3.457498 18 H 4.487527 3.444238 4.493914 3.413391 2.780008 19 O 3.085577 3.951661 4.906200 4.019612 4.381828 20 O 4.550700 4.374539 5.408805 4.630615 3.948520 21 C 4.323935 4.823082 5.830118 4.995192 4.824718 22 H 5.140655 5.640338 6.684221 5.644236 5.643516 23 H 4.661050 5.374070 6.294568 5.709502 5.372733 11 12 13 14 15 11 H 0.000000 12 H 1.747151 0.000000 13 C 3.388700 2.995892 0.000000 14 H 4.290564 3.858208 1.087086 0.000000 15 C 3.848184 3.487754 1.411726 2.167465 0.000000 16 H 4.927219 4.528606 2.167607 2.490891 1.087088 17 H 3.451907 4.506261 3.974570 4.829383 3.464703 18 H 2.350473 3.763020 3.467233 4.082310 3.979066 19 O 4.659711 5.408181 3.558459 4.010212 3.078131 20 O 4.033570 4.898802 3.071349 3.225106 3.564937 21 C 5.017192 5.824439 3.692705 3.824969 3.700478 22 H 5.669196 6.682749 4.755355 4.882686 4.762533 23 H 5.726493 6.281962 3.734663 3.596488 3.744162 16 17 18 19 20 16 H 0.000000 17 H 4.079156 0.000000 18 H 4.837255 2.693306 0.000000 19 O 3.235499 2.110061 3.257415 0.000000 20 O 4.023929 3.259302 2.109591 2.289212 0.000000 21 C 3.839936 3.165389 3.164234 1.420112 1.421442 22 H 4.896773 3.569397 3.567740 2.071687 2.074002 23 H 3.615617 4.048328 4.046937 2.064532 2.063717 21 22 23 21 C 0.000000 22 H 1.104072 0.000000 23 H 1.093798 1.807642 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 1.097779 1.366046 0.288208 2 6 0 1.111344 -1.367269 0.286059 3 6 0 -0.756955 -0.693734 -0.889470 4 6 0 -0.756175 0.689877 -0.890195 5 1 0 0.954877 2.444465 0.240576 6 1 0 0.977036 -2.446721 0.236102 7 6 0 2.081551 -0.773845 -0.714166 8 1 0 3.089035 -1.138128 -0.470417 9 1 0 1.869675 -1.159537 -1.720547 10 6 0 2.083823 0.783591 -0.702991 11 1 0 1.893463 1.183725 -1.707830 12 1 0 3.087055 1.140965 -0.432665 13 6 0 0.812873 0.703168 1.467808 14 1 0 0.366698 1.239473 2.301511 15 6 0 0.820646 -0.708536 1.466588 16 1 0 0.382051 -1.251370 2.300091 17 1 0 -0.450432 -1.350357 -1.691987 18 1 0 -0.451585 1.342945 -1.696609 19 8 0 -1.801973 -1.144801 -0.084679 20 8 0 -1.799461 1.144408 -0.085962 21 6 0 -2.587985 0.000009 0.212499 22 1 0 -3.497439 -0.000615 -0.413495 23 1 0 -2.850361 0.002452 1.274359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519127 0.9974684 0.9261785 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 648.8536491385 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010352 0.001168 0.004068 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575057 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000112510 0.000004843 0.000121392 2 6 -0.000135409 0.000139908 0.000151923 3 6 -0.001212506 0.000378676 0.000392677 4 6 -0.000298104 -0.000346361 0.000138193 5 1 -0.000026427 0.000008655 0.000013759 6 1 -0.000029016 0.000003134 0.000056940 7 6 -0.000033662 -0.000070252 0.000012338 8 1 0.000005819 -0.000009785 0.000028882 9 1 0.000041423 -0.000008154 -0.000015502 10 6 0.000057552 0.000039796 0.000002159 11 1 -0.000046603 0.000020868 -0.000011983 12 1 0.000002938 0.000008590 -0.000068170 13 6 -0.000127650 -0.000062382 0.000014310 14 1 0.000001940 -0.000007643 -0.000001621 15 6 0.000057962 -0.000022978 -0.000281869 16 1 0.000005706 0.000002778 0.000014900 17 1 -0.000017267 0.000024512 0.000004643 18 1 0.000100351 -0.000007485 0.000069708 19 8 0.001373284 -0.000158596 0.000124199 20 8 0.000255525 -0.000466365 0.000075922 21 6 0.000221244 0.000528011 -0.000951557 22 1 -0.000454416 0.000136561 0.000211550 23 1 0.000144807 -0.000136331 -0.000102791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373284 RMS 0.000294859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040262 RMS 0.000139878 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 0.00031 0.00181 0.00336 0.00465 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02381 0.02528 0.02833 0.03216 0.03503 Eigenvalues --- 0.03609 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07939 0.08524 0.09192 0.09453 Eigenvalues --- 0.09536 0.10080 0.10657 0.10967 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18601 0.18979 Eigenvalues --- 0.23134 0.25514 0.25770 0.25888 0.28655 Eigenvalues --- 0.29199 0.29886 0.30411 0.31509 0.31908 Eigenvalues --- 0.31965 0.32737 0.33957 0.35262 0.35270 Eigenvalues --- 0.35973 0.36065 0.37261 0.38787 0.39078 Eigenvalues --- 0.41525 0.41589 0.43834 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.56471 0.55885 -0.17495 0.17418 0.15742 D60 R9 D24 D47 D16 1 -0.15559 -0.12393 0.11827 -0.11704 -0.11269 RFO step: Lambda0=6.641663830D-07 Lambda=-2.51815338D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908111 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00006901 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34349 0.00001 0.00000 0.01546 0.01546 4.35894 R2 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R3 2.86218 0.00000 0.00000 -0.00043 -0.00043 2.86175 R4 2.61305 -0.00001 0.00000 -0.00062 -0.00061 2.61243 R5 4.36116 -0.00004 0.00000 -0.02230 -0.02231 4.33885 R6 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R7 2.86211 -0.00001 0.00000 0.00070 0.00070 2.86281 R8 2.61308 -0.00025 0.00000 0.00062 0.00063 2.61370 R9 2.61465 -0.00036 0.00000 -0.00047 -0.00048 2.61416 R10 2.04330 -0.00002 0.00000 0.00050 0.00050 2.04380 R11 2.63426 -0.00104 0.00000 -0.00121 -0.00121 2.63305 R12 2.04368 -0.00002 0.00000 -0.00042 -0.00042 2.04326 R13 2.63333 -0.00053 0.00000 -0.00313 -0.00313 2.63019 R14 2.07624 0.00002 0.00000 -0.00004 -0.00004 2.07620 R15 2.07565 0.00001 0.00000 -0.00020 -0.00020 2.07545 R16 2.94321 0.00001 0.00000 0.00034 0.00034 2.94354 R17 2.07530 0.00002 0.00000 0.00035 0.00035 2.07565 R18 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R19 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R20 2.66778 -0.00009 0.00000 -0.00059 -0.00057 2.66720 R21 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R22 2.68362 0.00019 0.00000 0.00089 0.00089 2.68452 R23 2.68614 -0.00047 0.00000 -0.00169 -0.00168 2.68445 R24 2.08639 0.00024 0.00000 0.00093 0.00093 2.08732 R25 2.06698 -0.00014 0.00000 -0.00046 -0.00046 2.06652 A1 1.73460 0.00003 0.00000 0.00086 0.00086 1.73545 A2 1.64734 0.00002 0.00000 -0.00613 -0.00613 1.64121 A3 1.70131 -0.00009 0.00000 -0.00480 -0.00478 1.69653 A4 2.02381 -0.00002 0.00000 0.00026 0.00027 2.02408 A5 2.07722 -0.00001 0.00000 0.00015 0.00014 2.07736 A6 2.10373 0.00005 0.00000 0.00386 0.00380 2.10753 A7 1.73766 0.00000 0.00000 -0.00106 -0.00106 1.73660 A8 1.63870 0.00005 0.00000 0.00768 0.00768 1.64637 A9 1.69677 -0.00004 0.00000 0.00446 0.00448 1.70126 A10 2.02319 -0.00002 0.00000 0.00013 0.00013 2.02332 A11 2.07770 -0.00002 0.00000 -0.00102 -0.00103 2.07668 A12 2.10811 0.00004 0.00000 -0.00367 -0.00374 2.10437 A13 1.86676 -0.00002 0.00000 0.00422 0.00420 1.87096 A14 1.54212 0.00004 0.00000 0.00719 0.00721 1.54933 A15 1.79095 -0.00028 0.00000 -0.00431 -0.00430 1.78665 A16 2.22273 -0.00004 0.00000 -0.00421 -0.00424 2.21848 A17 1.90107 0.00024 0.00000 0.00002 0.00002 1.90109 A18 2.03142 -0.00009 0.00000 -0.00014 -0.00014 2.03128 A19 1.86959 0.00006 0.00000 -0.00384 -0.00386 1.86573 A20 1.54827 -0.00002 0.00000 -0.00699 -0.00698 1.54129 A21 1.78446 -0.00015 0.00000 0.00071 0.00073 1.78519 A22 2.21983 0.00003 0.00000 0.00347 0.00343 2.22326 A23 1.90229 0.00000 0.00000 0.00006 0.00005 1.90234 A24 2.03112 0.00002 0.00000 0.00234 0.00233 2.03345 A25 1.88702 0.00000 0.00000 -0.00179 -0.00176 1.88526 A26 1.92190 0.00000 0.00000 0.00105 0.00108 1.92298 A27 1.96925 -0.00001 0.00000 0.00006 -0.00003 1.96922 A28 1.83768 -0.00001 0.00000 0.00101 0.00100 1.83868 A29 1.90564 0.00001 0.00000 0.00008 0.00011 1.90575 A30 1.93691 0.00000 0.00000 -0.00041 -0.00038 1.93653 A31 1.96958 -0.00007 0.00000 -0.00041 -0.00050 1.96908 A32 1.92392 0.00001 0.00000 -0.00132 -0.00129 1.92263 A33 1.88424 0.00003 0.00000 0.00239 0.00242 1.88666 A34 1.93641 0.00003 0.00000 0.00046 0.00048 1.93690 A35 1.90534 0.00003 0.00000 -0.00004 -0.00001 1.90533 A36 1.83887 -0.00002 0.00000 -0.00105 -0.00106 1.83781 A37 2.09705 0.00003 0.00000 -0.00063 -0.00062 2.09643 A38 2.06861 -0.00004 0.00000 0.00103 0.00102 2.06963 A39 2.09008 0.00001 0.00000 0.00002 0.00003 2.09011 A40 2.06948 0.00005 0.00000 -0.00125 -0.00127 2.06821 A41 2.09615 -0.00002 0.00000 0.00091 0.00092 2.09707 A42 2.09031 -0.00003 0.00000 0.00014 0.00014 2.09045 A43 1.84927 -0.00021 0.00000 -0.00183 -0.00184 1.84743 A44 1.84824 -0.00010 0.00000 -0.00092 -0.00095 1.84729 A45 1.87344 -0.00002 0.00000 -0.00065 -0.00067 1.87277 A46 1.91433 0.00039 0.00000 0.00394 0.00395 1.91828 A47 1.91529 -0.00029 0.00000 -0.00283 -0.00283 1.91246 A48 1.91596 0.00018 0.00000 0.00231 0.00231 1.91827 A49 1.91252 -0.00009 0.00000 -0.00098 -0.00097 1.91154 A50 1.93140 -0.00016 0.00000 -0.00176 -0.00175 1.92965 D1 -3.10687 0.00004 0.00000 -0.00546 -0.00545 -3.11232 D2 0.92954 0.00000 0.00000 -0.00569 -0.00570 0.92384 D3 -1.10780 0.00000 0.00000 -0.00654 -0.00654 -1.11434 D4 1.13023 0.00005 0.00000 -0.00450 -0.00450 1.12574 D5 -1.11654 0.00002 0.00000 -0.00473 -0.00475 -1.12129 D6 3.12930 0.00002 0.00000 -0.00557 -0.00559 3.12372 D7 -0.99209 0.00001 0.00000 -0.00639 -0.00638 -0.99848 D8 3.04432 -0.00002 0.00000 -0.00662 -0.00663 3.03768 D9 1.00698 -0.00002 0.00000 -0.00747 -0.00747 0.99950 D10 -1.20493 0.00004 0.00000 -0.01213 -0.01212 -1.21705 D11 0.97089 0.00004 0.00000 -0.01284 -0.01284 0.95805 D12 2.97097 0.00003 0.00000 -0.01345 -0.01344 2.95753 D13 -2.99675 0.00001 0.00000 -0.00998 -0.00997 -3.00673 D14 -0.82093 0.00000 0.00000 -0.01069 -0.01070 -0.83163 D15 1.17915 0.00000 0.00000 -0.01131 -0.01130 1.16785 D16 0.56394 -0.00003 0.00000 -0.02080 -0.02081 0.54313 D17 2.73976 -0.00004 0.00000 -0.02151 -0.02153 2.71823 D18 -1.54335 -0.00004 0.00000 -0.02213 -0.02213 -1.56548 D19 -1.73707 0.00000 0.00000 -0.00441 -0.00442 -1.74149 D20 1.15444 0.00000 0.00000 -0.00248 -0.00248 1.15196 D21 0.09766 -0.00003 0.00000 -0.00629 -0.00628 0.09138 D22 2.98917 -0.00003 0.00000 -0.00435 -0.00434 2.98483 D23 2.80757 0.00001 0.00000 0.00492 0.00494 2.81251 D24 -0.58411 0.00001 0.00000 0.00686 0.00688 -0.57723 D25 3.11513 0.00001 0.00000 -0.00619 -0.00620 3.10893 D26 -0.92108 -0.00002 0.00000 -0.00716 -0.00714 -0.92822 D27 1.11566 -0.00012 0.00000 -0.00595 -0.00595 1.10971 D28 -1.12404 0.00000 0.00000 -0.00451 -0.00451 -1.12855 D29 1.12293 -0.00003 0.00000 -0.00547 -0.00545 1.11749 D30 -3.12351 -0.00013 0.00000 -0.00427 -0.00425 -3.12776 D31 1.00032 0.00005 0.00000 -0.00608 -0.00609 0.99423 D32 -3.03590 0.00002 0.00000 -0.00705 -0.00703 -3.04292 D33 -0.99915 -0.00009 0.00000 -0.00584 -0.00584 -1.00499 D34 -2.95074 -0.00001 0.00000 -0.01413 -0.01415 -2.96489 D35 -0.95160 -0.00001 0.00000 -0.01336 -0.01337 -0.96497 D36 1.22308 -0.00001 0.00000 -0.01305 -0.01306 1.21002 D37 -1.16003 0.00001 0.00000 -0.01136 -0.01137 -1.17140 D38 0.83911 0.00000 0.00000 -0.01059 -0.01058 0.82852 D39 3.01380 0.00000 0.00000 -0.01027 -0.01028 3.00352 D40 1.57343 0.00000 0.00000 -0.02347 -0.02347 1.54996 D41 -2.71062 0.00000 0.00000 -0.02270 -0.02269 -2.73331 D42 -0.53593 -0.00001 0.00000 -0.02239 -0.02239 -0.55831 D43 -1.14993 -0.00003 0.00000 -0.00238 -0.00238 -1.15231 D44 1.74250 -0.00003 0.00000 -0.00331 -0.00330 1.73920 D45 -2.98564 0.00000 0.00000 -0.00357 -0.00358 -2.98922 D46 -0.09321 0.00000 0.00000 -0.00449 -0.00449 -0.09770 D47 0.57656 0.00001 0.00000 0.00868 0.00865 0.58521 D48 -2.81420 0.00001 0.00000 0.00776 0.00774 -2.80646 D49 -0.00504 -0.00001 0.00000 0.00750 0.00750 0.00246 D50 1.77130 0.00002 0.00000 -0.00347 -0.00349 1.76781 D51 -1.92346 0.00012 0.00000 0.00849 0.00849 -1.91497 D52 -1.77211 -0.00004 0.00000 -0.00373 -0.00370 -1.77581 D53 0.00423 0.00000 0.00000 -0.01469 -0.01469 -0.01046 D54 2.59265 0.00010 0.00000 -0.00273 -0.00271 2.58994 D55 1.91894 -0.00024 0.00000 0.00457 0.00458 1.92351 D56 -2.58791 -0.00021 0.00000 -0.00640 -0.00641 -2.59433 D57 0.00052 -0.00011 0.00000 0.00556 0.00556 0.00608 D58 2.15402 0.00015 0.00000 0.00408 0.00406 2.15808 D59 0.17970 0.00022 0.00000 0.00133 0.00133 0.18103 D60 -2.48004 0.00003 0.00000 0.01006 0.01008 -2.46997 D61 -2.15524 -0.00010 0.00000 -0.00637 -0.00635 -2.16159 D62 -0.18028 -0.00010 0.00000 -0.01033 -0.01034 -0.19062 D63 2.47520 -0.00001 0.00000 0.00068 0.00067 2.47587 D64 -0.01774 0.00001 0.00000 0.02656 0.02656 0.00882 D65 -2.18672 0.00004 0.00000 0.02825 0.02826 -2.15846 D66 2.07747 0.00003 0.00000 0.02929 0.02928 2.10675 D67 -2.11645 0.00001 0.00000 0.02873 0.02873 -2.08772 D68 1.99775 0.00003 0.00000 0.03042 0.03043 2.02819 D69 -0.02124 0.00002 0.00000 0.03145 0.03145 0.01021 D70 2.14872 0.00001 0.00000 0.02768 0.02767 2.17639 D71 -0.02026 0.00003 0.00000 0.02937 0.02937 0.00911 D72 -2.03926 0.00003 0.00000 0.03040 0.03039 -2.00887 D73 -0.00115 -0.00002 0.00000 -0.00126 -0.00126 -0.00241 D74 -2.89443 -0.00002 0.00000 -0.00046 -0.00046 -2.89489 D75 2.89139 -0.00001 0.00000 0.00057 0.00058 2.89196 D76 -0.00190 -0.00002 0.00000 0.00137 0.00137 -0.00052 D77 -0.28973 -0.00027 0.00000 -0.00770 -0.00769 -0.29743 D78 1.79104 0.00015 0.00000 -0.00311 -0.00310 1.78793 D79 -2.36690 0.00001 0.00000 -0.00457 -0.00457 -2.37147 D80 0.28992 0.00021 0.00000 0.01115 0.01115 0.30107 D81 -1.78980 -0.00035 0.00000 0.00551 0.00551 -1.78429 D82 2.36887 -0.00020 0.00000 0.00684 0.00684 2.37571 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.046227 0.001800 NO RMS Displacement 0.009083 0.001200 NO Predicted change in Energy=-1.245833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111386 1.367362 0.359977 2 6 0 1.104242 -1.365377 0.356686 3 6 0 -0.714868 -0.691264 -0.871370 4 6 0 -0.718532 0.692087 -0.871304 5 1 0 0.973702 2.446248 0.307282 6 1 0 0.966749 -2.444324 0.304120 7 6 0 2.116042 -0.778876 -0.606276 8 1 0 3.111983 -1.138858 -0.313692 9 1 0 1.949715 -1.173727 -1.617538 10 6 0 2.115079 0.778777 -0.609299 11 1 0 1.939062 1.169904 -1.620479 12 1 0 3.113738 1.140700 -0.328229 13 6 0 0.786788 0.706114 1.529818 14 1 0 0.321299 1.246121 2.350493 15 6 0 0.784345 -0.705306 1.529279 16 1 0 0.317525 -1.244626 2.349600 17 1 0 -0.387780 -1.342897 -1.670183 18 1 0 -0.387870 1.349481 -1.663510 19 8 0 -1.781571 -1.146023 -0.098862 20 8 0 -1.781308 1.142282 -0.093456 21 6 0 -2.579406 -0.002392 0.172488 22 1 0 -3.469303 -0.000737 -0.481836 23 1 0 -2.876532 -0.004253 1.224901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732751 0.000000 3 C 3.014857 2.296021 0.000000 4 C 2.306653 3.010586 1.383356 0.000000 5 H 1.088911 3.814179 3.752929 2.707361 0.000000 6 H 3.814838 1.088942 2.698672 3.749516 4.890578 7 C 2.559163 1.514932 2.844645 3.204494 3.541320 8 H 3.276791 2.128788 3.893088 4.282072 4.220289 9 H 3.327235 2.156180 2.808832 3.340310 4.214469 10 C 1.514374 2.559749 3.199735 2.847018 2.218855 11 H 2.155515 3.321710 3.326929 2.802210 2.505441 12 H 2.129418 3.284449 4.278939 3.896470 2.586133 13 C 1.382440 2.401684 3.158059 2.834002 2.134853 14 H 2.145016 3.377601 3.899680 3.430478 2.457773 15 C 2.402120 1.383113 2.830363 3.158187 3.385473 16 H 3.378061 2.145975 3.427345 3.898524 4.268979 17 H 3.703316 2.516910 1.081533 2.211055 4.485713 18 H 2.518449 3.698384 2.213381 1.081247 2.634540 19 O 3.859642 2.929771 1.393352 2.259506 4.545426 20 O 2.936655 3.849336 2.259278 1.391839 3.074248 21 C 3.941234 3.932038 2.245147 2.243804 4.317243 22 H 4.854179 4.845893 2.866265 2.863290 5.133297 23 H 4.304987 4.295698 3.088548 3.088030 4.655243 6 7 8 9 10 6 H 0.000000 7 C 2.218876 0.000000 8 H 2.586109 1.098677 0.000000 9 H 2.504677 1.098281 1.747025 0.000000 10 C 3.541380 1.557656 2.181404 2.203670 0.000000 11 H 4.208577 2.204013 2.900659 2.343657 1.098385 12 H 4.226325 2.181164 2.279604 2.893758 1.098776 13 C 3.385259 2.921473 3.494135 3.846042 2.519018 14 H 4.268914 4.008017 4.535848 4.924700 3.492338 15 C 2.135057 2.517822 3.000401 3.388209 2.923503 16 H 2.458608 3.491245 3.861774 4.290367 4.010042 17 H 2.635482 2.778335 3.758995 2.344200 3.448374 18 H 4.483248 3.452133 4.501423 3.439912 2.775215 19 O 3.066145 3.947614 4.898272 4.028603 4.375989 20 O 4.535816 4.375291 5.403369 4.648360 3.947159 21 C 4.307618 4.822513 5.824074 5.008907 4.822821 22 H 5.125173 5.640661 6.681086 5.659635 5.639965 23 H 4.644631 5.373923 6.286248 5.721869 5.375277 11 12 13 14 15 11 H 0.000000 12 H 1.746605 0.000000 13 C 3.386327 3.009303 0.000000 14 H 4.288542 3.870967 1.087105 0.000000 15 C 3.843275 3.504875 1.411422 2.167227 0.000000 16 H 4.921470 4.547456 2.167403 2.490749 1.087066 17 H 3.425031 4.497746 3.977192 4.834423 3.466548 18 H 2.334247 3.753375 3.462815 4.077478 3.973681 19 O 4.639176 5.407935 3.560825 4.017929 3.070668 20 O 4.021656 4.900674 3.069264 3.225621 3.553791 21 C 5.000556 5.828316 3.698052 3.836219 3.694563 22 H 5.649541 6.683031 4.760325 4.893404 4.757575 23 H 5.715311 6.293367 3.743997 3.613380 3.739806 16 17 18 19 20 16 H 0.000000 17 H 4.082373 0.000000 18 H 4.830323 2.692386 0.000000 19 O 3.226591 2.109612 3.258538 0.000000 20 O 4.008859 3.256394 2.109424 2.288312 0.000000 21 C 3.830819 3.161584 3.162480 1.420586 1.420551 22 H 4.889208 3.565016 3.565764 2.075280 2.075249 23 H 3.606311 4.045660 4.045856 2.062748 2.062068 21 22 23 21 C 0.000000 22 H 1.104563 0.000000 23 H 1.093554 1.806748 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 1.108644 1.367041 0.284056 2 6 0 1.097789 -1.365683 0.289564 3 6 0 -0.755391 -0.692811 -0.887161 4 6 0 -0.757219 0.690538 -0.891336 5 1 0 0.970915 2.445951 0.231998 6 1 0 0.957395 -2.444592 0.244412 7 6 0 2.081916 -0.783606 -0.704266 8 1 0 3.085471 -1.144087 -0.439651 9 1 0 1.885711 -1.181357 -1.709014 10 6 0 2.082928 0.774030 -0.712155 11 1 0 1.878081 1.162266 -1.719011 12 1 0 3.089822 1.135409 -0.461398 13 6 0 0.817348 0.709885 1.464918 14 1 0 0.376651 1.253095 2.297087 15 6 0 0.813021 -0.701525 1.468887 16 1 0 0.369554 -1.237634 2.304133 17 1 0 -0.452548 -1.347381 -1.693100 18 1 0 -0.448878 1.345001 -1.694890 19 8 0 -1.799765 -1.143660 -0.082520 20 8 0 -1.796315 1.144648 -0.084317 21 6 0 -2.587851 0.001936 0.208331 22 1 0 -3.496408 0.002820 -0.419828 23 1 0 -2.854231 0.003762 1.268943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532026 0.9986376 0.9271065 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 649.0955439471 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\ex 2\endo TS\ex 2_endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002183 0.000174 0.001086 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583439 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093