Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7620. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- maleic_exo_ts_lh2313 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.21608 5.77267 -2.0353 C -4.40758 3.5348 -1.2855 C -5.26021 4.40981 -2.23377 C -4.5986 5.58029 -2.57537 H -2.6999 6.70371 -2.31071 H -4.92328 2.60338 -1.01018 H -6.29509 4.23688 -2.5633 H -5.11724 6.33795 -3.18043 C -3.33285 2.93645 -3.08532 H -4.39784 2.83854 -3.05181 C -2.62826 4.12969 -3.39046 H -3.04227 5.08747 -3.62745 C -2.32425 1.89605 -2.85053 C -1.15883 3.73824 -3.32312 O -0.23021 4.50977 -3.67805 O -2.61969 0.68252 -2.69683 O -0.95545 2.39848 -2.81064 C -2.49143 5.48843 -0.77654 H -2.21058 6.02748 0.10405 H -1.61782 5.26842 -1.35387 C -3.31674 4.06614 -0.43807 H -3.32688 4.01568 0.63069 H -2.73439 3.25751 -0.8278 Add virtual bond connecting atoms H10 and C2 Dist= 3.59D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4967 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.742 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.48 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5466 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.8986 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.48 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4189 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.4679 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.5222 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2584 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4586 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4488 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.6789 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.8772 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 73.2504 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 137.2651 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 93.2844 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 98.3827 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 130.7641 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.9739 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 68.8929 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 123.6626 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 85.6826 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 120.4226 calculate D2E/DX2 analytically ! ! A12 A(10,2,21) 131.3432 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4337 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 127.8463 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.5091 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.3966 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.0703 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.4668 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 125.3043 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 127.8795 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 106.812 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 90.0393 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 127.4626 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 104.6895 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 127.8435 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 100.8513 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 122.7995 calculate D2E/DX2 analytically ! ! A28 A(9,13,17) 113.892 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 123.3085 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 122.8352 calculate D2E/DX2 analytically ! ! A31 A(11,14,17) 112.891 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 124.2738 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 100.2025 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 137.0309 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 88.8738 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 95.3636 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 112.9487 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 109.6303 calculate D2E/DX2 analytically ! ! A40 A(2,21,18) 123.4382 calculate D2E/DX2 analytically ! ! A41 A(2,21,22) 123.2307 calculate D2E/DX2 analytically ! ! A42 A(2,21,23) 85.4838 calculate D2E/DX2 analytically ! ! A43 A(18,21,22) 104.2399 calculate D2E/DX2 analytically ! ! A44 A(18,21,23) 107.4129 calculate D2E/DX2 analytically ! ! A45 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9511 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -2.9332 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 94.9513 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -88.0308 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -37.8196 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 139.1983 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -113.6011 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,11) 129.2944 calculate D2E/DX2 analytically ! ! D9 D(18,1,12,11) 25.2739 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -98.2951 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) 143.7982 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) 34.1863 calculate D2E/DX2 analytically ! ! D13 D(5,1,18,19) 48.1006 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,20) -69.8061 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -179.418 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,19) 149.8419 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,20) 31.9353 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,21) -77.6767 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -179.9093 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) 5.4115 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,4) -103.9593 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,7) 81.3614 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 22.4574 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,7) -152.2218 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,9) 120.8219 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,9) -123.6232 calculate D2E/DX2 analytically ! ! D27 D(21,2,10,9) 3.9641 calculate D2E/DX2 analytically ! ! D28 D(3,2,21,18) -23.416 calculate D2E/DX2 analytically ! ! D29 D(3,2,21,22) 118.3064 calculate D2E/DX2 analytically ! ! D30 D(3,2,21,23) -131.329 calculate D2E/DX2 analytically ! ! D31 D(6,2,21,18) -179.2592 calculate D2E/DX2 analytically ! ! D32 D(6,2,21,22) -37.5369 calculate D2E/DX2 analytically ! ! D33 D(6,2,21,23) 72.8278 calculate D2E/DX2 analytically ! ! D34 D(10,2,21,18) 67.138 calculate D2E/DX2 analytically ! ! D35 D(10,2,21,22) -151.1396 calculate D2E/DX2 analytically ! ! D36 D(10,2,21,23) -40.775 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,1) 2.0063 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) -175.1235 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,1) 177.1306 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) 0.0009 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,2) -82.5245 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,2) 98.32 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0196 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,14) -179.3037 calculate D2E/DX2 analytically ! ! D45 D(13,9,11,12) 179.2841 calculate D2E/DX2 analytically ! ! D46 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,13,16) 7.1182 calculate D2E/DX2 analytically ! ! D48 D(10,9,13,17) -172.8076 calculate D2E/DX2 analytically ! ! D49 D(11,9,13,16) -172.1618 calculate D2E/DX2 analytically ! ! D50 D(11,9,13,17) 7.9124 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,1) 87.807 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,1) -93.07 calculate D2E/DX2 analytically ! ! D53 D(9,11,14,15) 172.1586 calculate D2E/DX2 analytically ! ! D54 D(9,11,14,17) -7.9062 calculate D2E/DX2 analytically ! ! D55 D(12,11,14,15) -7.1218 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,17) 172.8134 calculate D2E/DX2 analytically ! ! D57 D(9,13,17,14) -12.0006 calculate D2E/DX2 analytically ! ! D58 D(16,13,17,14) 168.074 calculate D2E/DX2 analytically ! ! D59 D(11,14,17,13) 11.83 calculate D2E/DX2 analytically ! ! D60 D(15,14,17,13) -168.236 calculate D2E/DX2 analytically ! ! D61 D(1,18,21,2) -1.753 calculate D2E/DX2 analytically ! ! D62 D(1,18,21,22) -149.4365 calculate D2E/DX2 analytically ! ! D63 D(1,18,21,23) 94.4591 calculate D2E/DX2 analytically ! ! D64 D(19,18,21,2) 145.1619 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,22) -2.5216 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,23) -118.6261 calculate D2E/DX2 analytically ! ! D67 D(20,18,21,2) -92.4708 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,22) 119.8457 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,23) 3.7412 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.216084 5.772667 -2.035303 2 6 0 -4.407576 3.534795 -1.285501 3 6 0 -5.260209 4.409808 -2.233774 4 6 0 -4.598602 5.580285 -2.575369 5 1 0 -2.699898 6.703713 -2.310707 6 1 0 -4.923279 2.603375 -1.010176 7 1 0 -6.295090 4.236881 -2.563305 8 1 0 -5.117236 6.337947 -3.180427 9 6 0 -3.332852 2.936449 -3.085321 10 1 0 -4.397836 2.838537 -3.051809 11 6 0 -2.628264 4.129694 -3.390463 12 1 0 -3.042268 5.087472 -3.627448 13 6 0 -2.324250 1.896051 -2.850527 14 6 0 -1.158827 3.738245 -3.323116 15 8 0 -0.230206 4.509772 -3.678051 16 8 0 -2.619694 0.682518 -2.696834 17 8 0 -0.955450 2.398482 -2.810639 18 6 0 -2.491430 5.488426 -0.776540 19 1 0 -2.210579 6.027482 0.104052 20 1 0 -1.617823 5.268423 -1.353870 21 6 0 -3.316738 4.066143 -0.438069 22 1 0 -3.326877 4.015684 0.630693 23 1 0 -2.734394 3.257511 -0.827801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643847 0.000000 3 C 2.464797 1.546561 0.000000 4 C 1.496676 2.425753 1.387237 0.000000 5 H 1.099610 3.742894 3.438475 2.221984 0.000000 6 H 3.742968 1.099680 2.207694 3.378940 4.842270 7 H 3.481050 2.385041 1.099761 2.164013 4.367433 8 H 2.290248 3.457170 2.152746 1.099604 2.594942 9 C 3.026600 2.180000 2.571113 2.975238 3.897812 10 H 3.322490 1.898608 1.970219 2.790069 4.286236 11 C 2.209377 2.819702 2.888516 2.578919 2.792236 12 H 1.742018 3.124033 2.705701 1.942140 2.112643 13 C 4.060555 3.078155 3.913977 4.338429 4.852436 14 C 3.166960 3.840265 4.296393 3.972944 3.491973 15 O 3.634417 4.911751 5.234201 4.630852 3.575247 16 O 5.167486 3.650187 4.591234 5.283839 6.034096 17 O 4.134819 3.941374 4.786351 4.842703 4.672049 18 C 1.480000 2.783403 3.309545 2.772075 1.968261 19 H 2.377564 3.601547 4.169237 3.616896 2.554953 20 H 1.809157 3.285249 3.844272 3.236411 2.036291 21 C 2.339554 1.480000 2.668285 2.916137 3.293030 22 H 3.194808 2.251880 3.478258 3.787360 4.033663 23 H 2.831270 1.756677 3.111959 3.453193 3.751867 6 7 8 9 10 6 H 0.000000 7 H 2.638640 0.000000 8 H 4.323730 2.486495 0.000000 9 C 2.635645 3.276962 3.842299 0.000000 10 H 2.121239 2.406985 3.574906 1.070000 0.000000 11 C 3.641773 3.760491 3.333988 1.418940 2.216565 12 H 4.069281 3.526579 2.463536 2.237240 2.688240 13 C 3.262231 4.618394 5.257380 1.467936 2.286603 14 C 4.561657 5.216047 4.737912 2.329337 3.372575 15 O 5.725106 6.172516 5.241462 3.528894 4.533690 16 O 3.441077 5.114672 6.201246 2.395771 2.817128 17 O 4.362031 5.652667 5.742525 2.452937 3.478769 18 C 3.780476 4.384829 3.659948 3.542746 3.979089 19 H 4.508298 5.196564 4.396914 4.581057 4.991285 20 H 4.259887 4.940004 4.089754 3.373033 4.063965 21 C 2.246769 3.662836 3.990416 2.878266 3.083411 22 H 2.689901 4.365872 4.808631 3.869566 4.011664 23 H 2.291805 4.080404 4.549931 2.357462 2.808699 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.317998 3.362190 0.000000 14 C 1.522174 2.336746 2.230522 0.000000 15 O 2.444964 2.871235 3.449834 1.258400 0.000000 16 O 3.516279 4.521972 1.258400 3.444390 4.617392 17 O 2.476206 3.500379 1.458644 1.448778 2.394979 18 C 2.949147 2.931188 4.151449 3.365117 3.806529 19 H 3.998461 3.936929 5.080470 4.253501 4.530963 20 H 2.542716 2.689041 3.756582 2.535755 2.811201 21 C 3.032270 3.360147 3.393270 3.617678 4.496773 22 H 4.082983 4.400169 4.197261 4.517744 5.329049 23 H 2.709096 3.358804 2.472491 2.990002 3.995377 16 17 18 19 20 16 O 0.000000 17 O 2.393156 0.000000 18 C 5.176943 4.005564 0.000000 19 H 6.048221 4.820831 1.070000 0.000000 20 H 4.882399 3.285951 1.070000 1.747303 0.000000 21 C 4.127567 3.739767 1.678865 2.316103 2.273869 22 H 4.762619 4.481269 2.201646 2.360255 2.903224 23 H 3.183870 2.798967 2.244692 2.969086 2.359501 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.714716 1.122582 -0.088509 2 6 0 -1.260194 -1.425904 0.448668 3 6 0 -2.075891 -1.195315 -0.844901 4 6 0 -2.305980 0.154851 -1.065210 5 1 0 -1.903079 2.190489 -0.270815 6 1 0 -1.071238 -2.493753 0.631123 7 1 0 -2.525116 -1.952971 -1.503406 8 1 0 -2.943178 0.464828 -1.906056 9 6 0 0.471863 -0.862953 -0.749441 10 1 0 -0.173584 -1.644206 -1.092869 11 6 0 0.242082 0.526422 -0.923304 12 1 0 -0.588337 0.992723 -1.411020 13 6 0 1.748778 -0.996319 -0.037728 14 6 0 1.445535 1.200244 -0.279349 15 8 0 1.662411 2.436805 -0.365674 16 8 0 2.313466 -2.105588 0.147261 17 8 0 2.297479 0.270315 0.433659 18 6 0 -1.486400 1.190052 1.372216 19 1 0 -1.968971 1.628402 2.220670 20 1 0 -0.564741 1.699717 1.183309 21 6 0 -1.194200 -0.452328 1.561410 22 1 0 -1.538763 -0.668678 2.551041 23 1 0 -0.135107 -0.596802 1.512942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617840 0.7852091 0.6095362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3451496834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177357075061 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.74D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.80D-04 Max=8.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.97D-05 Max=7.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.71D-06 Max=1.18D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.57D-06 Max=2.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.64D-07 Max=7.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=1.35D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 33 RMS=2.77D-08 Max=3.47D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.19D-09 Max=4.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52550 -1.43003 -1.41152 -1.35346 -1.22914 Alpha occ. eigenvalues -- -1.19420 -1.17190 -0.95752 -0.90678 -0.87462 Alpha occ. eigenvalues -- -0.81509 -0.80811 -0.67632 -0.67275 -0.65097 Alpha occ. eigenvalues -- -0.63602 -0.63012 -0.60065 -0.59492 -0.56523 Alpha occ. eigenvalues -- -0.55472 -0.53491 -0.53308 -0.52062 -0.51620 Alpha occ. eigenvalues -- -0.50155 -0.46425 -0.46214 -0.43342 -0.43000 Alpha occ. eigenvalues -- -0.42322 -0.41489 -0.37683 -0.31085 Alpha virt. eigenvalues -- -0.04967 -0.04335 0.02004 0.03661 0.05012 Alpha virt. eigenvalues -- 0.05359 0.07648 0.07725 0.10274 0.10597 Alpha virt. eigenvalues -- 0.11335 0.11839 0.12504 0.13322 0.13741 Alpha virt. eigenvalues -- 0.14109 0.14410 0.15019 0.15427 0.15871 Alpha virt. eigenvalues -- 0.16210 0.16538 0.16845 0.17547 0.17816 Alpha virt. eigenvalues -- 0.18036 0.21626 0.21856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134481 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147246 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857976 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836454 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846669 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.235528 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.792436 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.217904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.774886 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.688848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.699651 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.271429 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.272013 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.206884 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129601 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849843 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.910120 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.173227 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873629 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.916659 Mulliken charges: 1 1 C -0.134481 2 C -0.076448 3 C -0.189545 4 C -0.147246 5 H 0.101475 6 H 0.142024 7 H 0.163546 8 H 0.153331 9 C -0.235528 10 H 0.207564 11 C -0.217904 12 H 0.225114 13 C 0.311152 14 C 0.300349 15 O -0.271429 16 O -0.272013 17 O -0.206884 18 C -0.129601 19 H 0.150157 20 H 0.089880 21 C -0.173227 22 H 0.126371 23 H 0.083341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033005 2 C 0.065577 3 C -0.025999 4 C 0.006084 9 C -0.027964 11 C 0.007210 13 C 0.311152 14 C 0.300349 15 O -0.271429 16 O -0.272013 17 O -0.206884 18 C 0.110436 21 C 0.036485 APT charges: 1 1 C -0.134481 2 C -0.076448 3 C -0.189545 4 C -0.147246 5 H 0.101475 6 H 0.142024 7 H 0.163546 8 H 0.153331 9 C -0.235528 10 H 0.207564 11 C -0.217904 12 H 0.225114 13 C 0.311152 14 C 0.300349 15 O -0.271429 16 O -0.272013 17 O -0.206884 18 C -0.129601 19 H 0.150157 20 H 0.089880 21 C -0.173227 22 H 0.126371 23 H 0.083341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033005 2 C 0.065577 3 C -0.025999 4 C 0.006084 9 C -0.027964 11 C 0.007210 13 C 0.311152 14 C 0.300349 15 O -0.271429 16 O -0.272013 17 O -0.206884 18 C 0.110436 21 C 0.036485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9392 Y= -0.7632 Z= -0.0991 Tot= 5.9889 N-N= 4.613451496834D+02 E-N=-8.253444102642D+02 KE=-4.662807776634D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.261 -7.887 135.692 8.670 -4.767 58.100 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 -0.082151490 0.072914320 -0.006580761 2 6 -0.097811286 0.081043383 -0.039804410 3 6 0.061694611 -0.007413235 0.080856476 4 6 0.041053253 0.001538125 0.065694751 5 1 -0.005092260 0.011810724 -0.027182974 6 1 0.006612493 -0.001717654 0.005654214 7 1 0.009773463 -0.012369570 0.002950093 8 1 0.012720938 -0.000331676 -0.004411084 9 6 0.037239609 0.047111818 -0.001733931 10 1 -0.008919812 -0.030365963 -0.034144515 11 6 0.024108637 -0.063303336 0.011449068 12 1 0.016153903 0.002039218 -0.046256393 13 6 -0.009394659 -0.076971995 0.017958011 14 6 0.033009318 0.053357002 -0.013598160 15 8 -0.040577192 -0.063467011 0.028518532 16 8 0.042441129 0.062944646 -0.004834258 17 8 -0.061884393 0.030651976 -0.030363546 18 6 -0.089709392 -0.116064370 -0.031521761 19 1 -0.015208891 0.023704995 0.012681185 20 1 0.056049566 -0.020971362 0.003853120 21 6 0.031527155 0.036096190 -0.022080371 22 1 -0.018996919 -0.001711314 0.027500302 23 1 0.057362217 -0.028524910 0.005396412 ------------------------------------------------------------------- Cartesian Forces: Max 0.116064370 RMS 0.042405286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090006146 RMS 0.022820482 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 --- -0.22829 0.00050 0.00348 0.00809 0.00880 Eigenvalues --- 0.00998 0.01035 0.01269 0.01330 0.01554 Eigenvalues --- 0.01643 0.01970 0.02161 0.02299 0.02431 Eigenvalues --- 0.03263 0.03565 0.03897 0.04436 0.04567 Eigenvalues --- 0.04750 0.05006 0.05270 0.05909 0.06081 Eigenvalues --- 0.06969 0.08120 0.08841 0.09128 0.09488 Eigenvalues --- 0.10014 0.10335 0.10746 0.11447 0.13953 Eigenvalues --- 0.15819 0.16188 0.17530 0.19122 0.19285 Eigenvalues --- 0.23993 0.25001 0.26480 0.29142 0.31123 Eigenvalues --- 0.34224 0.34825 0.35297 0.35601 0.36522 Eigenvalues --- 0.37397 0.38521 0.39404 0.39770 0.40702 Eigenvalues --- 0.41484 0.42235 0.45491 0.50139 0.53740 Eigenvalues --- 0.63323 0.95479 0.97315 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.40335 -0.39952 0.29825 0.25733 -0.24831 R7 R13 D51 R3 R9 1 -0.23722 0.23561 0.21198 -0.20444 -0.18560 RFO step: Lambda0=1.747978322D-02 Lambda=-1.77367938D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.06414265 RMS(Int)= 0.00181359 Iteration 2 RMS(Cart)= 0.00280260 RMS(Int)= 0.00052835 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00052834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82831 -0.09001 0.00000 -0.04464 -0.04399 2.78432 R2 2.07796 0.01442 0.00000 0.00762 0.00762 2.08559 R3 3.29194 0.04042 0.00000 0.04470 0.04489 3.33682 R4 2.79679 0.00984 0.00000 0.01151 0.01149 2.80828 R5 2.92258 -0.08923 0.00000 -0.05822 -0.05885 2.86373 R6 2.07809 -0.00023 0.00000 0.00146 0.00146 2.07955 R7 3.58785 0.04361 0.00000 0.03621 0.03603 3.62388 R8 2.79679 0.00429 0.00000 0.01015 0.00969 2.80649 R9 2.62150 -0.00735 0.00000 -0.02099 -0.02099 2.60051 R10 2.07825 -0.00814 0.00000 -0.00290 -0.00290 2.07534 R11 2.07795 -0.00380 0.00000 -0.00150 -0.00150 2.07645 R12 2.02201 0.01980 0.00000 0.00172 0.00187 2.02388 R13 2.68141 -0.01602 0.00000 0.02382 0.02424 2.70565 R14 2.77400 0.00454 0.00000 0.00560 0.00551 2.77951 R15 2.02201 0.02252 0.00000 0.00183 0.00249 2.02450 R16 2.87649 -0.02851 0.00000 -0.02707 -0.02712 2.84937 R17 2.37803 -0.07126 0.00000 -0.02945 -0.02945 2.34858 R18 2.75644 -0.04593 0.00000 -0.03718 -0.03701 2.71943 R19 2.37803 -0.07690 0.00000 -0.02916 -0.02916 2.34887 R20 2.73779 -0.04276 0.00000 -0.03090 -0.03068 2.70711 R21 2.02201 0.01839 0.00000 0.01799 0.01799 2.03999 R22 2.02201 0.04799 0.00000 0.03366 0.03366 2.05566 R23 3.17259 -0.05524 0.00000 -0.10166 -0.10235 3.07025 R24 2.02201 0.02773 0.00000 0.02332 0.02332 2.04533 R25 2.02201 0.05081 0.00000 0.03377 0.03377 2.05577 A1 2.03989 0.00141 0.00000 0.00825 0.00834 2.04823 A2 1.27846 0.04123 0.00000 0.05470 0.05524 1.33371 A3 2.39573 -0.04171 0.00000 -0.06946 -0.06936 2.32637 A4 1.62812 -0.01690 0.00000 -0.03074 -0.03074 1.59737 A5 1.71710 0.03582 0.00000 0.04782 0.04762 1.76473 A6 2.28226 -0.02057 0.00000 -0.00497 -0.00474 2.27752 A7 1.95431 0.01213 0.00000 0.01449 0.01458 1.96889 A8 1.20241 0.02378 0.00000 0.03321 0.03248 1.23489 A9 2.15832 -0.01315 0.00000 -0.01445 -0.01477 2.14354 A10 1.49544 0.00257 0.00000 0.00177 0.00202 1.49746 A11 2.10177 -0.00332 0.00000 -0.01470 -0.01522 2.08655 A12 2.29237 -0.00840 0.00000 0.01045 0.01100 2.30337 A13 1.94489 0.03026 0.00000 0.03077 0.02996 1.97484 A14 2.23134 -0.02791 0.00000 -0.03610 -0.03576 2.19558 A15 2.10328 -0.00184 0.00000 0.00623 0.00666 2.10995 A16 2.04896 -0.00090 0.00000 -0.00777 -0.00738 2.04158 A17 2.14798 -0.00924 0.00000 -0.00992 -0.01015 2.13783 A18 2.08509 0.01059 0.00000 0.01831 0.01806 2.10315 A19 2.18697 0.00087 0.00000 0.01847 0.01744 2.20442 A20 2.23192 0.00017 0.00000 -0.01309 -0.01243 2.21948 A21 1.86422 -0.00104 0.00000 -0.00575 -0.00584 1.85838 A22 1.57148 -0.00033 0.00000 -0.08697 -0.08622 1.48526 A23 2.22464 -0.00370 0.00000 0.01363 0.01324 2.23789 A24 1.82718 0.00567 0.00000 0.00335 0.00308 1.83026 A25 2.23129 -0.00195 0.00000 -0.01723 -0.01678 2.21451 A26 1.76019 -0.00680 0.00000 -0.09847 -0.09715 1.66304 A27 2.14326 0.04326 0.00000 0.04925 0.04928 2.19253 A28 1.98779 -0.02322 0.00000 -0.02082 -0.02088 1.96691 A29 2.15214 -0.02004 0.00000 -0.02843 -0.02840 2.12374 A30 2.14388 0.03517 0.00000 0.04694 0.04693 2.19081 A31 1.97032 -0.01344 0.00000 -0.01297 -0.01296 1.95736 A32 2.16899 -0.02173 0.00000 -0.03397 -0.03398 2.13501 A33 1.74886 0.03292 0.00000 0.03615 0.03654 1.78540 A34 2.39164 -0.03420 0.00000 -0.06606 -0.06670 2.32494 A35 1.55114 0.01745 0.00000 0.03385 0.03442 1.58556 A36 1.66441 0.03817 0.00000 0.06273 0.06311 1.72752 A37 1.91063 0.00061 0.00000 -0.00527 -0.00515 1.90548 A38 1.97133 -0.01099 0.00000 -0.00688 -0.00566 1.96567 A39 1.91341 -0.00602 0.00000 -0.01101 -0.01329 1.90012 A40 2.15440 -0.02287 0.00000 -0.03207 -0.03282 2.12158 A41 2.15078 -0.01315 0.00000 -0.03162 -0.03099 2.11979 A42 1.49197 0.03938 0.00000 0.06345 0.06358 1.55555 A43 1.81933 0.02517 0.00000 0.04495 0.04454 1.86387 A44 1.87471 -0.01910 0.00000 -0.02478 -0.02395 1.85076 A45 1.91063 -0.01057 0.00000 -0.02145 -0.02076 1.88987 D1 -3.14074 -0.00651 0.00000 -0.00909 -0.00871 3.13373 D2 -0.05119 0.00401 0.00000 0.00526 0.00552 -0.04567 D3 1.65721 -0.00823 0.00000 0.00059 0.00009 1.65731 D4 -1.53643 0.00229 0.00000 0.01494 0.01433 -1.52210 D5 -0.66008 -0.00022 0.00000 -0.01587 -0.01511 -0.67518 D6 2.42947 0.01030 0.00000 -0.00152 -0.00088 2.42859 D7 -1.98271 0.01256 0.00000 0.02900 0.02882 -1.95390 D8 2.25661 0.00955 0.00000 0.01577 0.01658 2.27320 D9 0.44111 -0.01785 0.00000 -0.01960 -0.01855 0.42256 D10 -1.71557 -0.00166 0.00000 0.00672 0.00756 -1.70801 D11 2.50975 -0.00495 0.00000 0.01028 0.01147 2.52122 D12 0.59666 -0.00101 0.00000 0.01742 0.01769 0.61436 D13 0.83951 0.00068 0.00000 -0.00098 -0.00054 0.83898 D14 -1.21835 -0.00261 0.00000 0.00258 0.00337 -1.21498 D15 -3.13144 0.00133 0.00000 0.00972 0.00959 -3.12184 D16 2.61524 0.00354 0.00000 -0.00088 -0.00073 2.61451 D17 0.55738 0.00024 0.00000 0.00268 0.00318 0.56055 D18 -1.35571 0.00419 0.00000 0.00982 0.00940 -1.34631 D19 -3.14001 0.00041 0.00000 -0.00434 -0.00403 3.13914 D20 0.09445 -0.00627 0.00000 -0.01661 -0.01641 0.07804 D21 -1.81443 0.00960 0.00000 0.00755 0.00806 -1.80637 D22 1.42002 0.00292 0.00000 -0.00472 -0.00431 1.41571 D23 0.39196 0.01226 0.00000 0.03796 0.03834 0.43030 D24 -2.65677 0.00558 0.00000 0.02569 0.02597 -2.63081 D25 2.10874 -0.00728 0.00000 -0.01153 -0.01272 2.09601 D26 -2.15763 -0.00145 0.00000 -0.00525 -0.00607 -2.16370 D27 0.06919 -0.00846 0.00000 -0.01868 -0.01975 0.04944 D28 -0.40869 -0.00840 0.00000 -0.03369 -0.03354 -0.44222 D29 2.06484 -0.02025 0.00000 -0.05363 -0.05246 2.01237 D30 -2.29212 -0.00871 0.00000 -0.04205 -0.04130 -2.33342 D31 -3.12866 0.00145 0.00000 0.00593 0.00532 -3.12334 D32 -0.65514 -0.01040 0.00000 -0.01402 -0.01360 -0.66875 D33 1.27108 0.00113 0.00000 -0.00244 -0.00244 1.26865 D34 1.17178 0.00979 0.00000 0.01014 0.00934 1.18112 D35 -2.63788 -0.00206 0.00000 -0.00981 -0.00959 -2.64747 D36 -0.71166 0.00947 0.00000 0.00177 0.00158 -0.71008 D37 0.03502 0.00838 0.00000 0.00813 0.00813 0.04315 D38 -3.05648 -0.00114 0.00000 -0.00484 -0.00494 -3.06143 D39 3.09151 0.01275 0.00000 0.01666 0.01716 3.10867 D40 0.00001 0.00323 0.00000 0.00369 0.00409 0.00410 D41 -1.44032 -0.01120 0.00000 -0.06963 -0.07047 -1.51079 D42 1.71601 -0.01072 0.00000 -0.03289 -0.03326 1.68275 D43 -0.00034 -0.00078 0.00000 0.00342 0.00347 0.00313 D44 -3.12944 -0.00300 0.00000 0.02363 0.02425 -3.10519 D45 3.12910 -0.00117 0.00000 -0.02697 -0.02754 3.10156 D46 0.00000 -0.00338 0.00000 -0.00676 -0.00676 -0.00676 D47 0.12424 -0.00067 0.00000 -0.02503 -0.02503 0.09921 D48 -3.01606 -0.00178 0.00000 -0.02710 -0.02715 -3.04321 D49 -3.00479 -0.00027 0.00000 0.00610 0.00605 -2.99874 D50 0.13810 -0.00139 0.00000 0.00404 0.00393 0.14203 D51 1.53252 -0.00972 0.00000 0.03179 0.03285 1.56537 D52 -1.62438 -0.00696 0.00000 0.00725 0.00795 -1.61643 D53 3.00474 0.00306 0.00000 0.00152 0.00139 3.00613 D54 -0.13799 0.00692 0.00000 0.00779 0.00778 -0.13021 D55 -0.12430 0.00085 0.00000 0.02153 0.02152 -0.10278 D56 3.01616 0.00471 0.00000 0.02780 0.02790 3.04406 D57 -0.20945 0.00203 0.00000 -0.00326 -0.00336 -0.21281 D58 2.93344 0.00085 0.00000 -0.00541 -0.00545 2.92799 D59 0.20647 -0.00266 0.00000 0.00008 0.00016 0.20663 D60 -2.93627 0.00130 0.00000 0.00651 0.00637 -2.92990 D61 -0.03060 -0.00101 0.00000 -0.00349 -0.00344 -0.03404 D62 -2.60816 0.01797 0.00000 0.03282 0.03310 -2.57506 D63 1.64862 0.02639 0.00000 0.04670 0.04677 1.69539 D64 2.53355 -0.02151 0.00000 -0.04142 -0.04094 2.49261 D65 -0.04401 -0.00253 0.00000 -0.00511 -0.00440 -0.04841 D66 -2.07042 0.00588 0.00000 0.00877 0.00927 -2.06114 D67 -1.61392 -0.03269 0.00000 -0.06096 -0.06076 -1.67468 D68 2.09170 -0.01370 0.00000 -0.02465 -0.02422 2.06748 D69 0.06530 -0.00529 0.00000 -0.01077 -0.01055 0.05475 Item Value Threshold Converged? Maximum Force 0.090006 0.000450 NO RMS Force 0.022820 0.000300 NO Maximum Displacement 0.207927 0.001800 NO RMS Displacement 0.063994 0.001200 NO Predicted change in Energy=-6.453526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210712 5.759524 -2.094584 2 6 0 -4.392170 3.523239 -1.330547 3 6 0 -5.241660 4.429690 -2.198422 4 6 0 -4.602193 5.596199 -2.550663 5 1 0 -2.689318 6.689419 -2.380024 6 1 0 -4.909711 2.593427 -1.050202 7 1 0 -6.289161 4.254372 -2.477892 8 1 0 -5.133273 6.374614 -3.115826 9 6 0 -3.362204 2.964472 -3.091379 10 1 0 -4.425014 2.835582 -3.120385 11 6 0 -2.644296 4.160836 -3.412744 12 1 0 -3.038463 5.106448 -3.726077 13 6 0 -2.351540 1.943417 -2.776080 14 6 0 -1.190181 3.791964 -3.261080 15 8 0 -0.226159 4.509201 -3.579213 16 8 0 -2.576745 0.735646 -2.588579 17 8 0 -1.020259 2.484611 -2.700609 18 6 0 -2.503347 5.409520 -0.835393 19 1 0 -2.238800 5.974815 0.045412 20 1 0 -1.599352 5.169724 -1.390928 21 6 0 -3.284030 4.029400 -0.481174 22 1 0 -3.322911 3.960339 0.598262 23 1 0 -2.653961 3.223902 -0.852181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642077 0.000000 3 C 2.429814 1.515418 0.000000 4 C 1.473399 2.414530 1.376131 0.000000 5 H 1.103644 3.745103 3.413767 2.209827 0.000000 6 H 3.741858 1.100451 2.190995 3.370844 4.845174 7 H 3.448081 2.334423 1.098225 2.156770 4.347171 8 H 2.262192 3.444822 2.153163 1.098811 2.571658 9 C 2.971341 2.115084 2.544914 2.959042 3.851497 10 H 3.328098 1.917673 2.014474 2.824355 4.291017 11 C 2.148063 2.792336 2.879784 2.576200 2.731715 12 H 1.765772 3.174530 2.765106 2.016607 2.107026 13 C 3.970553 2.957968 3.855909 4.296402 4.774462 14 C 3.051976 3.748588 4.236794 3.924511 3.379189 15 O 3.560195 4.835728 5.202707 4.624841 3.501222 16 O 5.087760 3.556556 4.571647 5.265820 5.958488 17 O 3.986277 3.784917 4.675013 4.747074 4.535299 18 C 1.486079 2.714937 3.211896 2.717012 2.014600 19 H 2.360200 3.541255 4.054549 3.531088 2.568339 20 H 1.854583 3.242590 3.803433 3.247140 2.115611 21 C 2.366812 1.485129 2.634671 2.911220 3.321899 22 H 3.240536 2.248261 3.423935 3.772046 4.088949 23 H 2.878006 1.827514 3.156339 3.508311 3.787527 6 7 8 9 10 6 H 0.000000 7 H 2.588420 0.000000 8 H 4.314412 2.497692 0.000000 9 C 2.588214 3.256882 3.842701 0.000000 10 H 2.139913 2.429158 3.609211 1.070989 0.000000 11 C 3.629115 3.764005 3.344246 1.431766 2.238912 12 H 4.120334 3.584835 2.523665 2.257368 2.728776 13 C 3.153634 4.575400 5.242993 1.470854 2.283374 14 C 4.489920 5.179460 4.715842 2.330500 3.376183 15 O 5.657009 6.167483 5.270129 3.529724 4.543337 16 O 3.355695 5.116222 6.213839 2.416076 2.847569 17 O 4.226525 5.562642 5.676391 2.422328 3.448441 18 C 3.710405 4.285389 3.612242 3.435894 3.941973 19 H 4.446113 5.072712 4.304793 4.490396 4.965540 20 H 4.208548 4.900374 4.112862 3.295803 4.052605 21 C 2.242465 3.615012 3.982603 2.820169 3.113275 22 H 2.665299 4.283435 4.785456 3.821877 4.038322 23 H 2.350557 4.113330 4.604136 2.362820 2.903820 11 12 13 14 15 11 C 0.000000 12 H 1.071320 0.000000 13 C 2.325510 3.373296 0.000000 14 C 1.507820 2.315219 2.236316 0.000000 15 O 2.448767 2.878772 3.427174 1.242971 0.000000 16 O 3.523598 4.539934 1.242813 3.422850 4.554814 17 O 2.440156 3.463923 1.439061 1.432541 2.345529 18 C 2.867371 2.955378 3.975322 3.197633 3.677596 19 H 3.926040 3.951918 4.921961 4.098455 4.397346 20 H 2.489478 2.743714 3.590750 2.358625 2.666559 21 C 3.003438 3.427789 3.238434 3.488332 4.379341 22 H 4.072946 4.482677 4.049410 4.412642 5.228998 23 H 2.726614 3.457037 2.330770 2.875438 3.870778 16 17 18 19 20 16 O 0.000000 17 O 2.343945 0.000000 18 C 4.992409 3.772754 0.000000 19 H 5.873756 4.605106 1.079519 0.000000 20 H 4.695818 3.043097 1.087810 1.766392 0.000000 21 C 3.973692 3.526602 1.624705 2.270339 2.228482 22 H 4.594711 4.285152 2.197083 2.353519 2.896575 23 H 3.035203 2.575309 2.190866 2.923278 2.277866 21 22 23 21 C 0.000000 22 H 1.082341 0.000000 23 H 1.087869 1.758868 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.652056 1.146891 -0.068262 2 6 0 -1.210114 -1.411405 0.422020 3 6 0 -2.118729 -1.135458 -0.758981 4 6 0 -2.347924 0.205962 -0.963428 5 1 0 -1.825398 2.224538 -0.231543 6 1 0 -1.032619 -2.485618 0.581871 7 1 0 -2.627743 -1.893801 -1.368833 8 1 0 -3.049399 0.539823 -1.740510 9 6 0 0.410110 -0.856267 -0.819057 10 1 0 -0.218204 -1.633425 -1.204108 11 6 0 0.204834 0.552651 -0.969936 12 1 0 -0.592961 1.055562 -1.478200 13 6 0 1.676659 -1.017485 -0.088801 14 6 0 1.391307 1.191125 -0.293067 15 8 0 1.670304 2.402170 -0.315615 16 8 0 2.266352 -2.093478 0.108897 17 8 0 2.199537 0.231556 0.398428 18 6 0 -1.331293 1.125019 1.382622 19 1 0 -1.801022 1.563385 2.250119 20 1 0 -0.384144 1.626885 1.197235 21 6 0 -1.057038 -0.466769 1.557731 22 1 0 -1.374192 -0.730484 2.558396 23 1 0 0.021597 -0.594438 1.496850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889792 0.8208573 0.6333944 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7323274811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.008935 -0.014706 0.005997 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113258783800 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0024 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 -0.052683082 0.059093039 0.004524291 2 6 -0.069418854 0.063597828 -0.029978898 3 6 0.042619468 -0.005656385 0.064762223 4 6 0.028080257 0.002632702 0.049395356 5 1 -0.004289682 0.007208512 -0.021763687 6 1 0.006000491 -0.002054671 0.005281705 7 1 0.006731871 -0.010358237 0.000910391 8 1 0.009488945 -0.000509256 -0.005026288 9 6 0.023997089 0.042464214 0.011160290 10 1 -0.007678906 -0.028581659 -0.038504440 11 6 0.013996536 -0.042184424 0.019966190 12 1 0.013129821 -0.001346295 -0.049356813 13 6 -0.006834900 -0.051918498 0.011232103 14 6 0.019801432 0.036306602 -0.012086745 15 8 -0.024015738 -0.040105399 0.019551366 16 8 0.027983915 0.039333717 -0.001931828 17 8 -0.040365740 0.017943357 -0.025703532 18 6 -0.071134932 -0.096379886 -0.030951491 19 1 -0.013477125 0.020904169 0.007351609 20 1 0.042797537 -0.013691802 0.010430962 21 6 0.030039211 0.023378614 -0.019423485 22 1 -0.017439465 -0.000606864 0.019119422 23 1 0.042671851 -0.019469378 0.011041299 ------------------------------------------------------------------- Cartesian Forces: Max 0.096379886 RMS 0.032127463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065054776 RMS 0.016996482 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 --- -0.22680 0.00050 0.00351 0.00790 0.00881 Eigenvalues --- 0.00986 0.01016 0.01268 0.01279 0.01550 Eigenvalues --- 0.01639 0.01965 0.02151 0.02291 0.02461 Eigenvalues --- 0.03296 0.03580 0.04015 0.04548 0.04569 Eigenvalues --- 0.04785 0.04954 0.05244 0.05788 0.06070 Eigenvalues --- 0.07005 0.08223 0.08848 0.09153 0.09466 Eigenvalues --- 0.09899 0.10301 0.10677 0.11471 0.14088 Eigenvalues --- 0.16020 0.16129 0.17735 0.19141 0.19326 Eigenvalues --- 0.23990 0.25146 0.26638 0.29272 0.31155 Eigenvalues --- 0.34236 0.34819 0.35297 0.35624 0.36523 Eigenvalues --- 0.37387 0.38510 0.39403 0.39771 0.40672 Eigenvalues --- 0.41479 0.42288 0.45484 0.50139 0.53719 Eigenvalues --- 0.63456 0.95536 0.97489 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.39361 -0.38643 0.30255 0.26106 -0.25438 R13 R7 D51 R3 R9 1 0.23989 -0.23903 0.21658 -0.20443 -0.18671 RFO step: Lambda0=7.412228056D-03 Lambda=-1.30086025D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.05047761 RMS(Int)= 0.00151503 Iteration 2 RMS(Cart)= 0.00213284 RMS(Int)= 0.00058351 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00058351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78432 -0.06138 0.00000 -0.04200 -0.04134 2.74298 R2 2.08559 0.00968 0.00000 0.00463 0.00463 2.09021 R3 3.33682 0.03615 0.00000 0.07577 0.07583 3.41266 R4 2.80828 0.00807 0.00000 0.00865 0.00863 2.81691 R5 2.86373 -0.06505 0.00000 -0.06418 -0.06495 2.79877 R6 2.07955 0.00026 0.00000 0.00206 0.00206 2.08161 R7 3.62388 0.03647 0.00000 0.06001 0.05992 3.68380 R8 2.80649 0.00415 0.00000 0.00807 0.00767 2.81416 R9 2.60051 -0.00305 0.00000 -0.00939 -0.00956 2.59095 R10 2.07534 -0.00500 0.00000 -0.00123 -0.00123 2.07411 R11 2.07645 -0.00236 0.00000 -0.00103 -0.00103 2.07542 R12 2.02388 0.01417 0.00000 0.00478 0.00508 2.02895 R13 2.70565 -0.00934 0.00000 0.01505 0.01563 2.72127 R14 2.77951 0.00491 0.00000 0.00700 0.00696 2.78647 R15 2.02450 0.01641 0.00000 0.00498 0.00555 2.03006 R16 2.84937 -0.01852 0.00000 -0.01909 -0.01912 2.83024 R17 2.34858 -0.04359 0.00000 -0.02023 -0.02023 2.32834 R18 2.71943 -0.03056 0.00000 -0.02729 -0.02719 2.69224 R19 2.34887 -0.04677 0.00000 -0.01962 -0.01962 2.32925 R20 2.70711 -0.02791 0.00000 -0.02186 -0.02176 2.68535 R21 2.03999 0.01364 0.00000 0.01747 0.01747 2.05746 R22 2.05566 0.03326 0.00000 0.02784 0.02784 2.08350 R23 3.07025 -0.04361 0.00000 -0.09258 -0.09312 2.97713 R24 2.04533 0.01973 0.00000 0.02075 0.02075 2.06607 R25 2.05577 0.03536 0.00000 0.02910 0.02910 2.08488 A1 2.04823 0.00205 0.00000 0.00927 0.00928 2.05752 A2 1.33371 0.03206 0.00000 0.05152 0.05199 1.38569 A3 2.32637 -0.03483 0.00000 -0.07255 -0.07226 2.25410 A4 1.59737 -0.01389 0.00000 -0.03178 -0.03184 1.56553 A5 1.76473 0.02878 0.00000 0.05031 0.05012 1.81484 A6 2.27752 -0.01320 0.00000 0.00086 0.00105 2.27858 A7 1.96889 0.00980 0.00000 0.01681 0.01678 1.98567 A8 1.23489 0.01819 0.00000 0.03219 0.03153 1.26641 A9 2.14354 -0.01010 0.00000 -0.01450 -0.01485 2.12869 A10 1.49746 0.00248 0.00000 0.00484 0.00504 1.50250 A11 2.08655 -0.00440 0.00000 -0.01910 -0.01952 2.06703 A12 2.30337 -0.00426 0.00000 0.01137 0.01182 2.31519 A13 1.97484 0.02234 0.00000 0.02807 0.02713 2.00197 A14 2.19558 -0.02133 0.00000 -0.03241 -0.03204 2.16354 A15 2.10995 -0.00058 0.00000 0.00555 0.00600 2.11594 A16 2.04158 -0.00060 0.00000 -0.00572 -0.00530 2.03628 A17 2.13783 -0.00703 0.00000 -0.00862 -0.00888 2.12895 A18 2.10315 0.00790 0.00000 0.01489 0.01461 2.11776 A19 2.20442 0.00194 0.00000 0.01628 0.01542 2.21984 A20 2.21948 -0.00146 0.00000 -0.01512 -0.01492 2.20456 A21 1.85838 -0.00063 0.00000 -0.00286 -0.00302 1.85537 A22 1.48526 -0.00422 0.00000 -0.07098 -0.06997 1.41529 A23 2.23789 -0.00105 0.00000 0.01536 0.01494 2.25283 A24 1.83026 0.00411 0.00000 0.00385 0.00366 1.83392 A25 2.21451 -0.00309 0.00000 -0.02017 -0.02000 2.19451 A26 1.66304 -0.00962 0.00000 -0.08506 -0.08394 1.57910 A27 2.19253 0.03301 0.00000 0.04649 0.04647 2.23900 A28 1.96691 -0.01720 0.00000 -0.01913 -0.01911 1.94781 A29 2.12374 -0.01581 0.00000 -0.02736 -0.02738 2.09636 A30 2.19081 0.02793 0.00000 0.04612 0.04609 2.23690 A31 1.95736 -0.01029 0.00000 -0.01266 -0.01264 1.94472 A32 2.13501 -0.01766 0.00000 -0.03349 -0.03352 2.10149 A33 1.78540 0.02465 0.00000 0.03104 0.03133 1.81673 A34 2.32494 -0.03115 0.00000 -0.07930 -0.08005 2.24489 A35 1.58556 0.01673 0.00000 0.04530 0.04609 1.63164 A36 1.72752 0.03206 0.00000 0.06493 0.06528 1.79280 A37 1.90548 -0.00071 0.00000 -0.01018 -0.00980 1.89567 A38 1.96567 -0.00612 0.00000 0.00250 0.00401 1.96968 A39 1.90012 -0.00715 0.00000 -0.01598 -0.01890 1.88122 A40 2.12158 -0.01912 0.00000 -0.03467 -0.03548 2.08610 A41 2.11979 -0.01229 0.00000 -0.03834 -0.03748 2.08231 A42 1.55555 0.03307 0.00000 0.06933 0.06947 1.62502 A43 1.86387 0.02141 0.00000 0.04812 0.04728 1.91115 A44 1.85076 -0.01390 0.00000 -0.01984 -0.01881 1.83195 A45 1.88987 -0.00885 0.00000 -0.02173 -0.02092 1.86895 D1 3.13373 -0.00519 0.00000 -0.01051 -0.01007 3.12366 D2 -0.04567 0.00344 0.00000 0.00661 0.00686 -0.03881 D3 1.65731 -0.00583 0.00000 0.00121 0.00090 1.65821 D4 -1.52210 0.00280 0.00000 0.01832 0.01784 -1.50426 D5 -0.67518 -0.00090 0.00000 -0.01430 -0.01349 -0.68868 D6 2.42859 0.00773 0.00000 0.00282 0.00344 2.43203 D7 -1.95390 0.01072 0.00000 0.02966 0.02936 -1.92453 D8 2.27320 0.00812 0.00000 0.01686 0.01759 2.29079 D9 0.42256 -0.01448 0.00000 -0.02246 -0.02147 0.40110 D10 -1.70801 0.00006 0.00000 0.00910 0.01011 -1.69790 D11 2.52122 -0.00091 0.00000 0.01600 0.01754 2.53876 D12 0.61436 0.00119 0.00000 0.01980 0.01998 0.63434 D13 0.83898 0.00063 0.00000 0.00241 0.00287 0.84185 D14 -1.21498 -0.00033 0.00000 0.00931 0.01030 -1.20468 D15 -3.12184 0.00177 0.00000 0.01311 0.01274 -3.10910 D16 2.61451 0.00292 0.00000 0.00518 0.00555 2.62006 D17 0.56055 0.00195 0.00000 0.01208 0.01298 0.57353 D18 -1.34631 0.00405 0.00000 0.01588 0.01542 -1.33089 D19 3.13914 0.00040 0.00000 -0.00169 -0.00151 3.13764 D20 0.07804 -0.00589 0.00000 -0.01956 -0.01939 0.05865 D21 -1.80637 0.00819 0.00000 0.01287 0.01337 -1.79300 D22 1.41571 0.00191 0.00000 -0.00499 -0.00451 1.41120 D23 0.43030 0.01241 0.00000 0.04308 0.04339 0.47368 D24 -2.63081 0.00612 0.00000 0.02521 0.02550 -2.60531 D25 2.09601 -0.00655 0.00000 -0.01511 -0.01596 2.08006 D26 -2.16370 -0.00150 0.00000 -0.00695 -0.00748 -2.17119 D27 0.04944 -0.00777 0.00000 -0.02317 -0.02391 0.02553 D28 -0.44222 -0.00866 0.00000 -0.03550 -0.03543 -0.47765 D29 2.01237 -0.01802 0.00000 -0.06068 -0.05920 1.95317 D30 -2.33342 -0.00978 0.00000 -0.04994 -0.04911 -2.38253 D31 -3.12334 0.00095 0.00000 0.00369 0.00291 -3.12043 D32 -0.66875 -0.00840 0.00000 -0.02148 -0.02085 -0.68960 D33 1.26865 -0.00017 0.00000 -0.01074 -0.01077 1.25788 D34 1.18112 0.00646 0.00000 0.00753 0.00669 1.18781 D35 -2.64747 -0.00289 0.00000 -0.01765 -0.01708 -2.66455 D36 -0.71008 0.00534 0.00000 -0.00691 -0.00700 -0.71707 D37 0.04315 0.00617 0.00000 0.00563 0.00564 0.04878 D38 -3.06143 -0.00194 0.00000 -0.01059 -0.01065 -3.07207 D39 3.10867 0.01097 0.00000 0.02048 0.02098 3.12965 D40 0.00410 0.00285 0.00000 0.00425 0.00470 0.00880 D41 -1.51079 -0.01140 0.00000 -0.06490 -0.06573 -1.57653 D42 1.68275 -0.00721 0.00000 -0.01624 -0.01662 1.66613 D43 0.00313 -0.00007 0.00000 0.00472 0.00474 0.00787 D44 -3.10519 0.00080 0.00000 0.03529 0.03605 -3.06914 D45 3.10156 -0.00360 0.00000 -0.03615 -0.03690 3.06466 D46 -0.00676 -0.00273 0.00000 -0.00559 -0.00559 -0.01235 D47 0.09921 -0.00305 0.00000 -0.03300 -0.03288 0.06633 D48 -3.04321 -0.00434 0.00000 -0.03799 -0.03792 -3.08113 D49 -2.99874 0.00041 0.00000 0.00732 0.00731 -2.99143 D50 0.14203 -0.00088 0.00000 0.00232 0.00227 0.14430 D51 1.56537 -0.00562 0.00000 0.02663 0.02752 1.59289 D52 -1.61643 -0.00653 0.00000 -0.00966 -0.00911 -1.62555 D53 3.00613 0.00189 0.00000 -0.00111 -0.00121 3.00492 D54 -0.13021 0.00532 0.00000 0.00728 0.00727 -0.12294 D55 -0.10278 0.00269 0.00000 0.02802 0.02787 -0.07491 D56 3.04406 0.00613 0.00000 0.03641 0.03635 3.08041 D57 -0.21281 0.00134 0.00000 -0.00149 -0.00157 -0.21438 D58 2.92799 0.00013 0.00000 -0.00623 -0.00610 2.92189 D59 0.20663 -0.00202 0.00000 -0.00115 -0.00109 0.20554 D60 -2.92990 0.00113 0.00000 0.00666 0.00637 -2.92353 D61 -0.03404 -0.00099 0.00000 -0.00553 -0.00536 -0.03940 D62 -2.57506 0.01640 0.00000 0.04150 0.04198 -2.53308 D63 1.69539 0.02317 0.00000 0.05345 0.05354 1.74894 D64 2.49261 -0.01911 0.00000 -0.05182 -0.05116 2.44146 D65 -0.04841 -0.00172 0.00000 -0.00479 -0.00381 -0.05222 D66 -2.06114 0.00505 0.00000 0.00716 0.00775 -2.05339 D67 -1.67468 -0.02896 0.00000 -0.07416 -0.07383 -1.74851 D68 2.06748 -0.01157 0.00000 -0.02713 -0.02648 2.04100 D69 0.05475 -0.00480 0.00000 -0.01518 -0.01492 0.03982 Item Value Threshold Converged? Maximum Force 0.065055 0.000450 NO RMS Force 0.016996 0.000300 NO Maximum Displacement 0.182856 0.001800 NO RMS Displacement 0.050217 0.001200 NO Predicted change in Energy=-5.297653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.202589 5.751160 -2.141294 2 6 0 -4.380510 3.517518 -1.361702 3 6 0 -5.218411 4.443681 -2.157720 4 6 0 -4.595970 5.609573 -2.522547 5 1 0 -2.675796 6.676557 -2.440579 6 1 0 -4.896719 2.588018 -1.073697 7 1 0 -6.274009 4.262799 -2.397848 8 1 0 -5.135682 6.401659 -3.058737 9 6 0 -3.383558 2.988739 -3.102689 10 1 0 -4.442174 2.829319 -3.184524 11 6 0 -2.654544 4.183573 -3.441234 12 1 0 -3.024313 5.117210 -3.822841 13 6 0 -2.374736 1.979690 -2.730718 14 6 0 -1.213323 3.832100 -3.235176 15 8 0 -0.217835 4.498576 -3.525152 16 8 0 -2.540898 0.778541 -2.512275 17 8 0 -1.071767 2.548875 -2.641361 18 6 0 -2.527185 5.345399 -0.875904 19 1 0 -2.293453 5.955008 -0.004612 20 1 0 -1.584915 5.082174 -1.384270 21 6 0 -3.264425 4.003707 -0.504000 22 1 0 -3.350943 3.923991 0.582971 23 1 0 -2.581708 3.202496 -0.834400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642805 0.000000 3 C 2.402771 1.481047 0.000000 4 C 1.451520 2.402223 1.371071 0.000000 5 H 1.106092 3.748273 3.395679 2.198236 0.000000 6 H 3.743703 1.101539 2.173034 3.364433 4.849434 7 H 3.422669 2.283502 1.097573 2.155264 4.333035 8 H 2.236447 3.430522 2.156931 1.098266 2.551221 9 C 2.930529 2.074742 2.525175 2.945382 3.813046 10 H 3.340967 1.949384 2.064712 2.862111 4.298231 11 C 2.108916 2.783351 2.878972 2.578100 2.686397 12 H 1.805900 3.233495 2.835548 2.098402 2.112741 13 C 3.905989 2.874413 3.806056 4.260665 4.715440 14 C 2.972634 3.693229 4.192335 3.887100 3.295625 15 O 3.520340 4.792792 5.184462 4.626835 3.458536 16 O 5.030150 3.494279 4.552806 5.249980 5.899994 17 O 3.878802 3.677441 4.584632 4.669260 4.432942 18 C 1.490646 2.648012 3.114297 2.657272 2.059678 19 H 2.330986 3.484087 3.933874 3.429418 2.569193 20 H 1.907223 3.203750 3.769376 3.261944 2.201787 21 C 2.395443 1.489187 2.597388 2.902817 3.352752 22 H 3.283623 2.237629 3.356919 3.746401 4.144188 23 H 2.930726 1.900783 3.200612 3.563862 3.828545 6 7 8 9 10 6 H 0.000000 7 H 2.540707 0.000000 8 H 4.305966 2.511431 0.000000 9 C 2.562624 3.236470 3.836651 0.000000 10 H 2.172654 2.455472 3.641207 1.073676 0.000000 11 C 3.630203 3.767686 3.349964 1.440035 2.257327 12 H 4.178577 3.649815 2.586801 2.275536 2.766266 13 C 3.078340 4.530753 5.223430 1.474538 2.280813 14 C 4.448273 5.147539 4.692404 2.332108 3.381362 15 O 5.617101 6.164710 5.293816 3.532688 4.554941 16 O 3.300547 5.107765 6.216991 2.437958 2.876188 17 O 4.133928 5.482714 5.615474 2.398058 3.425393 18 C 3.641012 4.186530 3.561559 3.353475 3.915044 19 H 4.388230 4.943276 4.195884 4.425513 4.949624 20 H 4.157562 4.866859 4.141597 3.251238 4.059581 21 C 2.234528 3.565303 3.972210 2.792406 3.154598 22 H 2.630362 4.188602 4.752491 3.802611 4.072237 23 H 2.407098 4.147493 4.658873 2.415324 3.020542 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 C 2.332429 3.385072 0.000000 14 C 1.497701 2.297072 2.243831 0.000000 15 O 2.458418 2.889230 3.410005 1.232588 0.000000 16 O 3.531306 4.557996 1.232106 3.407237 4.501244 17 O 2.411890 3.435793 1.424670 1.421028 2.304695 18 C 2.819039 2.997273 3.845982 3.095557 3.615069 19 H 3.883136 3.976800 4.820935 4.013722 4.338616 20 H 2.486502 2.831912 3.473060 2.264204 2.606314 21 C 3.005270 3.508881 3.137907 3.419911 4.319024 22 H 4.092258 4.576204 3.964067 4.376770 5.198383 23 H 2.786287 3.576704 2.265858 2.834185 3.808919 16 17 18 19 20 16 O 0.000000 17 O 2.304146 0.000000 18 C 4.851195 3.613257 0.000000 19 H 5.757206 4.477355 1.088762 0.000000 20 H 4.550556 2.874231 1.102541 1.779697 0.000000 21 C 3.867603 3.390073 1.575428 2.236013 2.181449 22 H 4.486712 4.181137 2.197110 2.364015 2.886222 23 H 2.948303 2.443819 2.143999 2.889284 2.197531 21 22 23 21 C 0.000000 22 H 1.093319 0.000000 23 H 1.103270 1.766697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.599483 1.176112 -0.054581 2 6 0 -1.189118 -1.398120 0.380564 3 6 0 -2.145114 -1.072343 -0.702691 4 6 0 -2.366376 0.268040 -0.887762 5 1 0 -1.749419 2.262409 -0.199213 6 1 0 -1.025806 -2.478716 0.518513 7 1 0 -2.692264 -1.825171 -1.284537 8 1 0 -3.103122 0.629960 -1.617426 9 6 0 0.363161 -0.838662 -0.877208 10 1 0 -0.246626 -1.607474 -1.312946 11 6 0 0.189557 0.585398 -1.002169 12 1 0 -0.566676 1.131202 -1.535314 13 6 0 1.617090 -1.038630 -0.127581 14 6 0 1.363691 1.184821 -0.291388 15 8 0 1.707111 2.367931 -0.251553 16 8 0 2.222529 -2.091363 0.080462 17 8 0 2.127078 0.191351 0.379118 18 6 0 -1.234962 1.051397 1.385418 19 1 0 -1.726582 1.491463 2.251475 20 1 0 -0.256543 1.541126 1.249557 21 6 0 -0.980857 -0.495064 1.546238 22 1 0 -1.308351 -0.817520 2.538265 23 1 0 0.116122 -0.608323 1.514383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115178 0.8450235 0.6501489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7834377397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.011431 -0.007989 0.007017 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.612488393999E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0013 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 -0.029262826 0.046054282 0.012187927 2 6 -0.044885990 0.044923713 -0.018415115 3 6 0.023381013 -0.000968319 0.049060519 4 6 0.016094560 0.004210085 0.034931015 5 1 -0.003218886 0.003462932 -0.016821400 6 1 0.005574869 -0.002594335 0.004105995 7 1 0.004170492 -0.007903163 -0.000752228 8 1 0.006516157 -0.000863432 -0.005266259 9 6 0.014875299 0.037347190 0.018969583 10 1 -0.005265417 -0.025662872 -0.039270384 11 6 0.004991760 -0.025697190 0.024682871 12 1 0.010313891 -0.004924133 -0.048124614 13 6 -0.006090591 -0.032906994 0.004422589 14 6 0.010995001 0.023257828 -0.011768338 15 8 -0.012049984 -0.023034411 0.012899075 16 8 0.017343303 0.021589401 0.000400641 17 8 -0.022812346 0.008684331 -0.019493363 18 6 -0.048415534 -0.071415236 -0.029376606 19 1 -0.011866536 0.017261788 0.003310316 20 1 0.031613335 -0.006677855 0.014190707 21 6 0.024128225 0.008057972 -0.015775120 22 1 -0.015188125 0.001208599 0.012100468 23 1 0.029058330 -0.013410181 0.013801721 ------------------------------------------------------------------- Cartesian Forces: Max 0.071415236 RMS 0.023288547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040352133 RMS 0.011905757 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 --- -0.22551 0.00045 0.00345 0.00708 0.00883 Eigenvalues --- 0.00923 0.01016 0.01231 0.01269 0.01548 Eigenvalues --- 0.01631 0.01962 0.02146 0.02277 0.02481 Eigenvalues --- 0.03307 0.03567 0.04052 0.04540 0.04623 Eigenvalues --- 0.04875 0.04913 0.05199 0.05718 0.06108 Eigenvalues --- 0.06991 0.08355 0.08833 0.09220 0.09412 Eigenvalues --- 0.09847 0.10250 0.10635 0.11484 0.14156 Eigenvalues --- 0.16070 0.16580 0.17720 0.19125 0.19447 Eigenvalues --- 0.23986 0.25506 0.26896 0.29489 0.31324 Eigenvalues --- 0.34281 0.34812 0.35295 0.35647 0.36508 Eigenvalues --- 0.37367 0.38490 0.39373 0.39783 0.40656 Eigenvalues --- 0.41498 0.42326 0.45464 0.50248 0.53646 Eigenvalues --- 0.63632 0.95573 0.97670 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R1 D41 1 -0.38340 -0.37364 0.30842 0.26452 -0.26161 R13 R7 D51 R3 R9 1 0.24335 -0.23992 0.22252 -0.20514 -0.18846 RFO step: Lambda0=2.673426488D-03 Lambda=-8.86593057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04284405 RMS(Int)= 0.00152358 Iteration 2 RMS(Cart)= 0.00194452 RMS(Int)= 0.00062972 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00062972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 -0.03634 0.00000 -0.03441 -0.03387 2.70910 R2 2.09021 0.00592 0.00000 0.00195 0.00195 2.09216 R3 3.41266 0.03174 0.00000 0.11706 0.11705 3.52971 R4 2.81691 0.00658 0.00000 0.00294 0.00289 2.81981 R5 2.79877 -0.04035 0.00000 -0.05530 -0.05608 2.74270 R6 2.08161 0.00065 0.00000 0.00228 0.00228 2.08389 R7 3.68380 0.03009 0.00000 0.09008 0.09005 3.77385 R8 2.81416 0.00350 0.00000 0.00350 0.00324 2.81739 R9 2.59095 -0.00007 0.00000 0.00020 -0.00012 2.59083 R10 2.07411 -0.00254 0.00000 0.00012 0.00012 2.07423 R11 2.07542 -0.00125 0.00000 -0.00035 -0.00035 2.07507 R12 2.02895 0.01092 0.00000 0.00974 0.01009 2.03904 R13 2.72127 -0.00579 0.00000 0.00149 0.00224 2.72351 R14 2.78647 0.00454 0.00000 0.00782 0.00785 2.79433 R15 2.03006 0.01203 0.00000 0.00729 0.00778 2.03784 R16 2.83024 -0.01035 0.00000 -0.01034 -0.01033 2.81991 R17 2.32834 -0.02331 0.00000 -0.01208 -0.01208 2.31627 R18 2.69224 -0.01739 0.00000 -0.01475 -0.01481 2.67743 R19 2.32925 -0.02522 0.00000 -0.01179 -0.01179 2.31746 R20 2.68535 -0.01570 0.00000 -0.01202 -0.01208 2.67327 R21 2.05746 0.00977 0.00000 0.01682 0.01682 2.07429 R22 2.08350 0.02207 0.00000 0.02343 0.02343 2.10693 R23 2.97713 -0.02575 0.00000 -0.04849 -0.04883 2.92830 R24 2.06607 0.01314 0.00000 0.01745 0.01745 2.08352 R25 2.08488 0.02359 0.00000 0.02570 0.02570 2.11058 A1 2.05752 0.00153 0.00000 0.00503 0.00505 2.06257 A2 1.38569 0.02300 0.00000 0.04547 0.04590 1.43159 A3 2.25410 -0.02629 0.00000 -0.06890 -0.06851 2.18560 A4 1.56553 -0.01053 0.00000 -0.03399 -0.03404 1.53149 A5 1.81484 0.02157 0.00000 0.05281 0.05260 1.86744 A6 2.27858 -0.00775 0.00000 0.00577 0.00585 2.28443 A7 1.98567 0.00757 0.00000 0.01904 0.01888 2.00455 A8 1.26641 0.01348 0.00000 0.03577 0.03511 1.30153 A9 2.12869 -0.00751 0.00000 -0.01547 -0.01567 2.11302 A10 1.50250 0.00252 0.00000 0.00712 0.00724 1.50975 A11 2.06703 -0.00451 0.00000 -0.02134 -0.02171 2.04532 A12 2.31519 -0.00231 0.00000 0.00594 0.00633 2.32152 A13 2.00197 0.01499 0.00000 0.02357 0.02256 2.02453 A14 2.16354 -0.01462 0.00000 -0.02642 -0.02610 2.13745 A15 2.11594 -0.00004 0.00000 0.00438 0.00473 2.12068 A16 2.03628 0.00024 0.00000 0.00025 0.00052 2.03680 A17 2.12895 -0.00511 0.00000 -0.00926 -0.00951 2.11944 A18 2.11776 0.00500 0.00000 0.00944 0.00918 2.12694 A19 2.21984 0.00182 0.00000 0.01201 0.01097 2.23082 A20 2.20456 -0.00239 0.00000 -0.01776 -0.01825 2.18631 A21 1.85537 0.00010 0.00000 0.00094 0.00070 1.85607 A22 1.41529 -0.00399 0.00000 -0.05332 -0.05228 1.36301 A23 2.25283 0.00053 0.00000 0.01696 0.01624 2.26907 A24 1.83392 0.00310 0.00000 0.00610 0.00593 1.83985 A25 2.19451 -0.00385 0.00000 -0.02610 -0.02646 2.16806 A26 1.57910 -0.00879 0.00000 -0.07471 -0.07386 1.50524 A27 2.23900 0.02319 0.00000 0.04277 0.04268 2.28168 A28 1.94781 -0.01186 0.00000 -0.01755 -0.01743 1.93037 A29 2.09636 -0.01133 0.00000 -0.02527 -0.02535 2.07101 A30 2.23690 0.02027 0.00000 0.04309 0.04301 2.27991 A31 1.94472 -0.00746 0.00000 -0.01323 -0.01315 1.93157 A32 2.10149 -0.01284 0.00000 -0.03001 -0.03006 2.07143 A33 1.81673 0.01659 0.00000 0.02482 0.02500 1.84173 A34 2.24489 -0.02621 0.00000 -0.08936 -0.08975 2.15514 A35 1.63164 0.01529 0.00000 0.06155 0.06239 1.69403 A36 1.79280 0.02416 0.00000 0.05936 0.05936 1.85216 A37 1.89567 -0.00176 0.00000 -0.01530 -0.01427 1.88140 A38 1.96968 -0.00182 0.00000 0.01127 0.01254 1.98221 A39 1.88122 -0.00710 0.00000 -0.01844 -0.02180 1.85941 A40 2.08610 -0.01497 0.00000 -0.03704 -0.03770 2.04839 A41 2.08231 -0.01036 0.00000 -0.04173 -0.04099 2.04132 A42 1.62502 0.02571 0.00000 0.07534 0.07560 1.70062 A43 1.91115 0.01649 0.00000 0.04360 0.04203 1.95318 A44 1.83195 -0.00865 0.00000 -0.01096 -0.00983 1.82212 A45 1.86895 -0.00677 0.00000 -0.01950 -0.01869 1.85026 D1 3.12366 -0.00411 0.00000 -0.01476 -0.01452 3.10914 D2 -0.03881 0.00286 0.00000 0.00810 0.00821 -0.03060 D3 1.65821 -0.00425 0.00000 0.00071 0.00049 1.65870 D4 -1.50426 0.00272 0.00000 0.02357 0.02322 -1.48105 D5 -0.68868 -0.00132 0.00000 -0.01388 -0.01322 -0.70190 D6 2.43203 0.00565 0.00000 0.00898 0.00951 2.44154 D7 -1.92453 0.00790 0.00000 0.02555 0.02515 -1.89939 D8 2.29079 0.00654 0.00000 0.01796 0.01851 2.30929 D9 0.40110 -0.01085 0.00000 -0.02410 -0.02328 0.37782 D10 -1.69790 0.00173 0.00000 0.02093 0.02170 -1.67619 D11 2.53876 0.00250 0.00000 0.02751 0.02937 2.56813 D12 0.63434 0.00242 0.00000 0.02213 0.02210 0.65643 D13 0.84185 0.00101 0.00000 0.01450 0.01461 0.85646 D14 -1.20468 0.00178 0.00000 0.02107 0.02228 -1.18240 D15 -3.10910 0.00171 0.00000 0.01569 0.01500 -3.09410 D16 2.62006 0.00304 0.00000 0.01884 0.01909 2.63915 D17 0.57353 0.00381 0.00000 0.02542 0.02676 0.60029 D18 -1.33089 0.00373 0.00000 0.02003 0.01949 -1.31141 D19 3.13764 0.00074 0.00000 0.00474 0.00491 -3.14064 D20 0.05865 -0.00528 0.00000 -0.02333 -0.02318 0.03546 D21 -1.79300 0.00754 0.00000 0.02371 0.02427 -1.76873 D22 1.41120 0.00151 0.00000 -0.00435 -0.00382 1.40738 D23 0.47368 0.01138 0.00000 0.04872 0.04908 0.52277 D24 -2.60531 0.00536 0.00000 0.02066 0.02099 -2.58431 D25 2.08006 -0.00569 0.00000 -0.01967 -0.02025 2.05981 D26 -2.17119 -0.00167 0.00000 -0.01028 -0.01051 -2.18170 D27 0.02553 -0.00694 0.00000 -0.03063 -0.03110 -0.00557 D28 -0.47765 -0.00792 0.00000 -0.03678 -0.03680 -0.51446 D29 1.95317 -0.01500 0.00000 -0.07344 -0.07175 1.88143 D30 -2.38253 -0.00983 0.00000 -0.06106 -0.06026 -2.44279 D31 -3.12043 0.00013 0.00000 -0.00135 -0.00221 -3.12264 D32 -0.68960 -0.00695 0.00000 -0.03801 -0.03715 -0.72675 D33 1.25788 -0.00178 0.00000 -0.02563 -0.02566 1.23222 D34 1.18781 0.00373 0.00000 0.00717 0.00628 1.19408 D35 -2.66455 -0.00335 0.00000 -0.02948 -0.02866 -2.69322 D36 -0.71707 0.00182 0.00000 -0.01711 -0.01717 -0.73425 D37 0.04878 0.00387 0.00000 0.00066 0.00064 0.04942 D38 -3.07207 -0.00292 0.00000 -0.02180 -0.02196 -3.09403 D39 3.12965 0.00911 0.00000 0.02664 0.02721 -3.12633 D40 0.00880 0.00232 0.00000 0.00417 0.00461 0.01341 D41 -1.57653 -0.01015 0.00000 -0.06272 -0.06340 -1.63992 D42 1.66613 -0.00311 0.00000 0.00835 0.00802 1.67415 D43 0.00787 0.00039 0.00000 0.00570 0.00559 0.01346 D44 -3.06914 0.00414 0.00000 0.05781 0.05886 -3.01028 D45 3.06466 -0.00566 0.00000 -0.05501 -0.05616 3.00850 D46 -0.01235 -0.00191 0.00000 -0.00290 -0.00289 -0.01524 D47 0.06633 -0.00476 0.00000 -0.04884 -0.04855 0.01777 D48 -3.08113 -0.00639 0.00000 -0.06002 -0.05980 -3.14093 D49 -2.99143 0.00096 0.00000 0.00931 0.00937 -2.98206 D50 0.14430 -0.00067 0.00000 -0.00186 -0.00188 0.14242 D51 1.59289 -0.00266 0.00000 0.02757 0.02823 1.62113 D52 -1.62555 -0.00685 0.00000 -0.03290 -0.03243 -1.65798 D53 3.00492 0.00067 0.00000 -0.00598 -0.00600 2.99891 D54 -0.12294 0.00374 0.00000 0.00660 0.00657 -0.11637 D55 -0.07491 0.00406 0.00000 0.04184 0.04137 -0.03355 D56 3.08041 0.00713 0.00000 0.05442 0.05394 3.13436 D57 -0.21438 0.00104 0.00000 0.00295 0.00292 -0.21146 D58 2.92189 -0.00030 0.00000 -0.00694 -0.00653 2.91535 D59 0.20554 -0.00159 0.00000 -0.00410 -0.00408 0.20146 D60 -2.92353 0.00091 0.00000 0.00672 0.00615 -2.91738 D61 -0.03940 -0.00076 0.00000 -0.00651 -0.00626 -0.04566 D62 -2.53308 0.01429 0.00000 0.05513 0.05583 -2.47725 D63 1.74894 0.01901 0.00000 0.06336 0.06352 1.81246 D64 2.44146 -0.01592 0.00000 -0.06482 -0.06429 2.37716 D65 -0.05222 -0.00088 0.00000 -0.00317 -0.00221 -0.05442 D66 -2.05339 0.00385 0.00000 0.00505 0.00548 -2.04791 D67 -1.74851 -0.02399 0.00000 -0.08936 -0.08903 -1.83754 D68 2.04100 -0.00895 0.00000 -0.02771 -0.02694 2.01406 D69 0.03982 -0.00422 0.00000 -0.01948 -0.01925 0.02057 Item Value Threshold Converged? Maximum Force 0.040352 0.000450 NO RMS Force 0.011906 0.000300 NO Maximum Displacement 0.180392 0.001800 NO RMS Displacement 0.042842 0.001200 NO Predicted change in Energy=-4.085513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191363 5.748341 -2.171331 2 6 0 -4.379497 3.515181 -1.374140 3 6 0 -5.200136 4.459064 -2.110427 4 6 0 -4.583781 5.623764 -2.488897 5 1 0 -2.661734 6.665645 -2.493468 6 1 0 -4.893576 2.584967 -1.080070 7 1 0 -6.260362 4.274677 -2.326583 8 1 0 -5.125812 6.423272 -3.011171 9 6 0 -3.391491 3.007217 -3.114596 10 1 0 -4.445592 2.816244 -3.243704 11 6 0 -2.658420 4.195425 -3.472197 12 1 0 -3.003082 5.114717 -3.918300 13 6 0 -2.384040 2.000870 -2.716040 14 6 0 -1.222053 3.857090 -3.250526 15 8 0 -0.202740 4.478350 -3.531536 16 8 0 -2.500257 0.804632 -2.475442 17 8 0 -1.096655 2.587521 -2.639248 18 6 0 -2.556019 5.302630 -0.896861 19 1 0 -2.369099 5.971786 -0.047060 20 1 0 -1.568792 5.016282 -1.328686 21 6 0 -3.264305 3.982223 -0.501785 22 1 0 -3.416789 3.907167 0.587591 23 1 0 -2.529867 3.183295 -0.765829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652203 0.000000 3 C 2.387700 1.451372 0.000000 4 C 1.433595 2.393854 1.371007 0.000000 5 H 1.107126 3.758860 3.385145 2.186276 0.000000 6 H 3.754373 1.102748 2.160521 3.363786 4.861147 7 H 3.408012 2.240900 1.097634 2.158079 4.323737 8 H 2.214262 3.419628 2.162170 1.098081 2.529514 9 C 2.905780 2.064792 2.527333 2.942681 3.781857 10 H 3.364560 1.997035 2.133661 2.910498 4.308467 11 C 2.094714 2.797620 2.895556 2.591147 2.657049 12 H 1.867841 3.305417 2.919817 2.191103 2.133552 13 C 3.871952 2.841773 3.786803 4.244503 4.678330 14 C 2.935927 3.688790 4.181786 3.873296 3.245581 15 O 3.520639 4.798682 5.195564 4.646783 3.450869 16 O 5.001036 3.477280 4.558228 5.250265 5.863265 17 O 3.820671 3.638420 4.541022 4.626167 4.370563 18 C 1.492178 2.597661 3.029142 2.597984 2.101938 19 H 2.288794 3.440604 3.815833 3.314891 2.559686 20 H 1.969441 3.186759 3.756098 3.287139 2.296005 21 C 2.431435 1.490901 2.561746 2.895563 3.395680 22 H 3.324513 2.220101 3.280886 3.711246 4.203836 23 H 2.998745 1.975176 3.250517 3.625384 3.889587 6 7 8 9 10 6 H 0.000000 7 H 2.505398 0.000000 8 H 4.302984 2.524347 0.000000 9 C 2.563952 3.233858 3.832493 0.000000 10 H 2.221596 2.502304 3.677964 1.079013 0.000000 11 C 3.648530 3.780568 3.356169 1.441218 2.268994 12 H 4.246075 3.721438 2.653522 2.288746 2.796228 13 C 3.052103 4.510847 5.211722 1.478694 2.278872 14 C 4.450759 5.139319 4.677810 2.333928 3.387419 15 O 5.621257 6.179659 5.318848 3.536411 4.565877 16 O 3.293118 5.118765 6.224922 2.460527 2.901919 17 O 4.104589 5.441335 5.575430 2.380835 3.410728 18 C 3.589350 4.101579 3.511407 3.299285 3.906440 19 H 4.348637 4.818541 4.072992 4.386768 4.948515 20 H 4.126415 4.853515 4.178848 3.247776 4.096760 21 C 2.222896 3.520195 3.964965 2.791701 3.205163 22 H 2.590407 4.088200 4.711967 3.810083 4.114288 23 H 2.458427 4.188515 4.719951 2.508008 3.153505 11 12 13 14 15 11 C 0.000000 12 H 1.078377 0.000000 13 C 2.337333 3.394802 0.000000 14 C 1.492232 2.280266 2.254205 0.000000 15 O 2.472637 2.897666 3.400149 1.226348 0.000000 16 O 3.537798 4.572910 1.225716 3.398832 4.459835 17 O 2.391291 3.414259 1.416834 1.414635 2.273873 18 C 2.805129 3.060110 3.773673 3.067376 3.627517 19 H 3.869203 4.015346 4.784543 4.006226 4.366353 20 H 2.540814 2.961922 3.417907 2.270996 2.647266 21 C 3.039062 3.608789 3.098959 3.426664 4.335748 22 H 4.140060 4.683202 3.951520 4.421596 5.255813 23 H 2.892293 3.727251 2.285326 2.887576 3.839508 16 17 18 19 20 16 O 0.000000 17 O 2.275000 0.000000 18 C 4.767286 3.540830 0.000000 19 H 5.710842 4.448798 1.097666 0.000000 20 H 4.463258 2.799887 1.114938 1.787749 0.000000 21 C 3.817876 3.348529 1.549589 2.228571 2.151234 22 H 4.455100 4.187717 2.211750 2.400643 2.883981 23 H 2.929452 2.432846 2.123543 2.884121 2.144835 21 22 23 21 C 0.000000 22 H 1.102554 0.000000 23 H 1.116873 1.772672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.553850 1.215890 -0.041452 2 6 0 -1.208807 -1.388356 0.323276 3 6 0 -2.174506 -0.997453 -0.687219 4 6 0 -2.367926 0.350761 -0.843965 5 1 0 -1.667654 2.309496 -0.171076 6 1 0 -1.067364 -2.476493 0.432838 7 1 0 -2.744846 -1.730578 -1.272062 8 1 0 -3.107470 0.752136 -1.549482 9 6 0 0.335112 -0.809936 -0.919751 10 1 0 -0.252606 -1.563187 -1.421220 11 6 0 0.203300 0.622083 -1.014921 12 1 0 -0.495334 1.217934 -1.580402 13 6 0 1.573869 -1.063779 -0.153213 14 6 0 1.372668 1.178217 -0.273267 15 8 0 1.783149 2.329837 -0.177314 16 8 0 2.183441 -2.105680 0.059494 17 8 0 2.090119 0.145447 0.374686 18 6 0 -1.198014 0.980832 1.388486 19 1 0 -1.745696 1.425029 2.229678 20 1 0 -0.185935 1.447470 1.356359 21 6 0 -0.975375 -0.546036 1.531080 22 1 0 -1.360166 -0.930080 2.490284 23 1 0 0.134570 -0.661895 1.575839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252499 0.8512233 0.6555710 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7342311075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.014563 -0.000443 0.009755 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.211660018905E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0004 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 -0.014042162 0.034050706 0.016517867 2 6 -0.026311949 0.028702906 -0.007064218 3 6 0.008754919 0.003383344 0.034494509 4 6 0.007104019 0.004740705 0.022623453 5 1 -0.001790465 0.000474000 -0.012338415 6 1 0.005219436 -0.003072825 0.001911353 7 1 0.002327644 -0.005418760 -0.001886657 8 1 0.003956420 -0.001312910 -0.005106836 9 6 0.007575189 0.030449864 0.020872990 10 1 -0.001297760 -0.021080319 -0.035745918 11 6 -0.000422541 -0.012957112 0.025639726 12 1 0.007176263 -0.008217615 -0.042507330 13 6 -0.004638351 -0.018227061 0.000224505 14 6 0.005066810 0.013494711 -0.009459451 15 8 -0.005377091 -0.011624524 0.008490206 16 8 0.009692372 0.010774205 0.001811881 17 8 -0.011847837 0.002990829 -0.013597579 18 6 -0.026235024 -0.051439276 -0.025130941 19 1 -0.010717512 0.011938606 0.000867697 20 1 0.020828883 -0.001295469 0.013721536 21 6 0.020480725 -0.001603923 -0.013504542 22 1 -0.012092590 0.003732428 0.006261042 23 1 0.016590602 -0.008482509 0.012905121 ------------------------------------------------------------------- Cartesian Forces: Max 0.051439276 RMS 0.016520315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024440567 RMS 0.007845177 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22653 0.00062 0.00348 0.00775 0.00882 Eigenvalues --- 0.00926 0.01057 0.01267 0.01295 0.01553 Eigenvalues --- 0.01630 0.01997 0.02146 0.02321 0.02466 Eigenvalues --- 0.03292 0.03674 0.04016 0.04540 0.04606 Eigenvalues --- 0.04788 0.05005 0.05240 0.05846 0.06470 Eigenvalues --- 0.06935 0.08323 0.08776 0.09200 0.09329 Eigenvalues --- 0.09939 0.10291 0.10760 0.11464 0.13985 Eigenvalues --- 0.16082 0.16835 0.17541 0.19103 0.19409 Eigenvalues --- 0.23957 0.25551 0.26826 0.29419 0.31421 Eigenvalues --- 0.34295 0.34794 0.35293 0.35628 0.36489 Eigenvalues --- 0.37334 0.38454 0.39348 0.39784 0.40631 Eigenvalues --- 0.41535 0.42316 0.45435 0.50204 0.53598 Eigenvalues --- 0.63588 0.95573 0.97685 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 -0.37764 -0.36776 0.30213 -0.27390 0.26071 R13 D51 R7 R3 R9 1 0.24642 0.23088 -0.22968 -0.19260 -0.18843 RFO step: Lambda0=8.473580231D-05 Lambda=-5.61169348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.03719137 RMS(Int)= 0.00107798 Iteration 2 RMS(Cart)= 0.00123031 RMS(Int)= 0.00051290 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00051290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70910 -0.01793 0.00000 -0.03387 -0.03340 2.67570 R2 2.09216 0.00313 0.00000 0.00000 0.00000 2.09216 R3 3.52971 0.02444 0.00000 0.15604 0.15612 3.68583 R4 2.81981 0.00414 0.00000 -0.00045 -0.00033 2.81948 R5 2.74270 -0.02022 0.00000 -0.04934 -0.04990 2.69280 R6 2.08389 0.00067 0.00000 0.00164 0.00164 2.08553 R7 3.77385 0.02232 0.00000 0.13507 0.13498 3.90883 R8 2.81739 0.00199 0.00000 0.00073 0.00046 2.81786 R9 2.59083 0.00079 0.00000 0.01393 0.01382 2.60464 R10 2.07423 -0.00097 0.00000 0.00071 0.00071 2.07493 R11 2.07507 -0.00048 0.00000 0.00013 0.00013 2.07520 R12 2.03904 0.00714 0.00000 0.00998 0.01005 2.04909 R13 2.72351 -0.00454 0.00000 -0.01951 -0.01918 2.70433 R14 2.79433 0.00262 0.00000 0.00690 0.00690 2.80123 R15 2.03784 0.00766 0.00000 0.00896 0.00925 2.04709 R16 2.81991 -0.00588 0.00000 -0.00363 -0.00360 2.81631 R17 2.31627 -0.01108 0.00000 -0.00612 -0.00612 2.31014 R18 2.67743 -0.00919 0.00000 -0.00655 -0.00660 2.67082 R19 2.31746 -0.01230 0.00000 -0.00647 -0.00647 2.31099 R20 2.67327 -0.00798 0.00000 -0.00423 -0.00424 2.66903 R21 2.07429 0.00612 0.00000 0.01394 0.01394 2.08823 R22 2.10693 0.01346 0.00000 0.01720 0.01720 2.12413 R23 2.92830 -0.01501 0.00000 -0.02248 -0.02266 2.90564 R24 2.08352 0.00760 0.00000 0.01247 0.01247 2.09600 R25 2.11058 0.01393 0.00000 0.01790 0.01790 2.12849 A1 2.06257 0.00050 0.00000 0.00006 0.00010 2.06266 A2 1.43159 0.01593 0.00000 0.03371 0.03351 1.46510 A3 2.18560 -0.01682 0.00000 -0.04420 -0.04394 2.14165 A4 1.53149 -0.00714 0.00000 -0.02745 -0.02708 1.50441 A5 1.86744 0.01462 0.00000 0.04924 0.04922 1.91667 A6 2.28443 -0.00625 0.00000 -0.01608 -0.01630 2.26813 A7 2.00455 0.00513 0.00000 0.01862 0.01871 2.02326 A8 1.30153 0.01031 0.00000 0.03537 0.03494 1.33647 A9 2.11302 -0.00493 0.00000 -0.00550 -0.00504 2.10798 A10 1.50975 0.00216 0.00000 0.00735 0.00706 1.51681 A11 2.04532 -0.00342 0.00000 -0.01693 -0.01740 2.02792 A12 2.32152 -0.00317 0.00000 -0.02282 -0.02283 2.29868 A13 2.02453 0.00847 0.00000 0.01593 0.01522 2.03975 A14 2.13745 -0.00847 0.00000 -0.01390 -0.01381 2.12364 A15 2.12068 0.00017 0.00000 -0.00098 -0.00088 2.11980 A16 2.03680 0.00025 0.00000 0.00410 0.00444 2.04124 A17 2.11944 -0.00298 0.00000 -0.00491 -0.00523 2.11421 A18 2.12694 0.00272 0.00000 0.00076 0.00044 2.12738 A19 2.23082 0.00124 0.00000 0.00197 0.00070 2.23151 A20 2.18631 -0.00251 0.00000 -0.01444 -0.01458 2.17173 A21 1.85607 0.00035 0.00000 0.00494 0.00489 1.86096 A22 1.36301 -0.00683 0.00000 -0.04057 -0.04009 1.32292 A23 2.26907 0.00093 0.00000 0.00774 0.00667 2.27574 A24 1.83985 0.00236 0.00000 0.00885 0.00873 1.84858 A25 2.16806 -0.00383 0.00000 -0.02224 -0.02236 2.14570 A26 1.50524 -0.01059 0.00000 -0.06553 -0.06495 1.44029 A27 2.28168 0.01424 0.00000 0.03255 0.03252 2.31420 A28 1.93037 -0.00714 0.00000 -0.01472 -0.01471 1.91566 A29 2.07101 -0.00712 0.00000 -0.01796 -0.01798 2.05303 A30 2.27991 0.01271 0.00000 0.03232 0.03228 2.31219 A31 1.93157 -0.00488 0.00000 -0.01317 -0.01314 1.91843 A32 2.07143 -0.00787 0.00000 -0.01933 -0.01936 2.05207 A33 1.84173 0.00964 0.00000 0.01686 0.01691 1.85864 A34 2.15514 -0.01921 0.00000 -0.08286 -0.08281 2.07232 A35 1.69403 0.01212 0.00000 0.06305 0.06305 1.75708 A36 1.85216 0.01610 0.00000 0.04707 0.04713 1.89928 A37 1.88140 -0.00148 0.00000 -0.01051 -0.00912 1.87228 A38 1.98221 -0.00017 0.00000 0.00369 0.00378 1.98600 A39 1.85941 -0.00548 0.00000 -0.00703 -0.00995 1.84946 A40 2.04839 -0.00976 0.00000 -0.03053 -0.03089 2.01751 A41 2.04132 -0.00753 0.00000 -0.03954 -0.03960 2.00172 A42 1.70062 0.01732 0.00000 0.06627 0.06665 1.76727 A43 1.95318 0.00992 0.00000 0.02384 0.02195 1.97512 A44 1.82212 -0.00396 0.00000 0.00579 0.00629 1.82841 A45 1.85026 -0.00409 0.00000 -0.01012 -0.00948 1.84077 D1 3.10914 -0.00304 0.00000 -0.01721 -0.01708 3.09206 D2 -0.03060 0.00221 0.00000 0.00919 0.00925 -0.02135 D3 1.65870 -0.00358 0.00000 -0.00431 -0.00452 1.65417 D4 -1.48105 0.00168 0.00000 0.02209 0.02181 -1.45923 D5 -0.70190 -0.00037 0.00000 0.01067 0.01079 -0.69110 D6 2.44154 0.00488 0.00000 0.03708 0.03713 2.47868 D7 -1.89939 0.00462 0.00000 0.01113 0.01113 -1.88826 D8 2.30929 0.00476 0.00000 0.01020 0.01073 2.32002 D9 0.37782 -0.00674 0.00000 -0.02685 -0.02654 0.35127 D10 -1.67619 0.00277 0.00000 0.02223 0.02243 -1.65377 D11 2.56813 0.00403 0.00000 0.02430 0.02602 2.59416 D12 0.65643 0.00186 0.00000 -0.00132 -0.00130 0.65513 D13 0.85646 0.00220 0.00000 0.03632 0.03612 0.89258 D14 -1.18240 0.00345 0.00000 0.03840 0.03972 -1.14268 D15 -3.09410 0.00129 0.00000 0.01278 0.01240 -3.08170 D16 2.63915 0.00289 0.00000 0.03634 0.03570 2.67485 D17 0.60029 0.00415 0.00000 0.03842 0.03929 0.63959 D18 -1.31141 0.00198 0.00000 0.01279 0.01197 -1.29944 D19 -3.14064 0.00102 0.00000 0.01399 0.01423 -3.12641 D20 0.03546 -0.00431 0.00000 -0.02017 -0.02007 0.01539 D21 -1.76873 0.00706 0.00000 0.03425 0.03444 -1.73429 D22 1.40738 0.00172 0.00000 0.00008 0.00014 1.40752 D23 0.52277 0.00829 0.00000 0.02625 0.02652 0.54928 D24 -2.58431 0.00296 0.00000 -0.00792 -0.00779 -2.59210 D25 2.05981 -0.00405 0.00000 -0.01415 -0.01511 2.04470 D26 -2.18170 -0.00151 0.00000 -0.00435 -0.00459 -2.18629 D27 -0.00557 -0.00603 0.00000 -0.03446 -0.03485 -0.04042 D28 -0.51446 -0.00578 0.00000 -0.01552 -0.01577 -0.53023 D29 1.88143 -0.01131 0.00000 -0.06627 -0.06503 1.81640 D30 -2.44279 -0.00830 0.00000 -0.05201 -0.05169 -2.49448 D31 -3.12264 -0.00075 0.00000 -0.01317 -0.01374 -3.13637 D32 -0.72675 -0.00628 0.00000 -0.06391 -0.06299 -0.78974 D33 1.23222 -0.00327 0.00000 -0.04965 -0.04965 1.18256 D34 1.19408 0.00285 0.00000 0.01697 0.01606 1.21014 D35 -2.69322 -0.00268 0.00000 -0.03378 -0.03320 -2.72642 D36 -0.73425 0.00033 0.00000 -0.01952 -0.01986 -0.75411 D37 0.04942 0.00184 0.00000 -0.00322 -0.00348 0.04594 D38 -3.09403 -0.00345 0.00000 -0.02975 -0.03003 -3.12406 D39 -3.12633 0.00693 0.00000 0.03031 0.03047 -3.09586 D40 0.01341 0.00164 0.00000 0.00378 0.00391 0.01732 D41 -1.63992 -0.01098 0.00000 -0.05692 -0.05698 -1.69690 D42 1.67415 -0.00314 0.00000 0.00722 0.00712 1.68126 D43 0.01346 0.00035 0.00000 -0.00034 -0.00049 0.01297 D44 -3.01028 0.00568 0.00000 0.05467 0.05523 -2.95505 D45 3.00850 -0.00657 0.00000 -0.05641 -0.05707 2.95143 D46 -0.01524 -0.00123 0.00000 -0.00140 -0.00135 -0.01660 D47 0.01777 -0.00532 0.00000 -0.04981 -0.04974 -0.03196 D48 -3.14093 -0.00674 0.00000 -0.05949 -0.05953 3.08272 D49 -2.98206 0.00097 0.00000 0.00272 0.00284 -2.97922 D50 0.14242 -0.00045 0.00000 -0.00696 -0.00695 0.13547 D51 1.62113 0.00271 0.00000 0.04162 0.04192 1.66304 D52 -1.65798 -0.00307 0.00000 -0.02024 -0.01978 -1.67776 D53 2.99891 0.00012 0.00000 -0.00035 -0.00036 2.99855 D54 -0.11637 0.00244 0.00000 0.00919 0.00909 -0.10728 D55 -0.03355 0.00469 0.00000 0.04818 0.04789 0.01434 D56 3.13436 0.00700 0.00000 0.05772 0.05734 -3.09149 D57 -0.21146 0.00085 0.00000 0.01083 0.01083 -0.20062 D58 2.91535 -0.00014 0.00000 0.00303 0.00326 2.91861 D59 0.20146 -0.00128 0.00000 -0.01131 -0.01129 0.19017 D60 -2.91738 0.00037 0.00000 -0.00393 -0.00429 -2.92167 D61 -0.04566 -0.00022 0.00000 -0.00280 -0.00254 -0.04819 D62 -2.47725 0.01164 0.00000 0.06996 0.07054 -2.40671 D63 1.81246 0.01406 0.00000 0.06758 0.06776 1.88022 D64 2.37716 -0.01203 0.00000 -0.07181 -0.07166 2.30550 D65 -0.05442 -0.00016 0.00000 0.00095 0.00141 -0.05301 D66 -2.04791 0.00225 0.00000 -0.00143 -0.00137 -2.04927 D67 -1.83754 -0.01757 0.00000 -0.08728 -0.08723 -1.92477 D68 2.01406 -0.00570 0.00000 -0.01452 -0.01416 1.99990 D69 0.02057 -0.00329 0.00000 -0.01690 -0.01693 0.00364 Item Value Threshold Converged? Maximum Force 0.024441 0.000450 NO RMS Force 0.007845 0.000300 NO Maximum Displacement 0.175321 0.001800 NO RMS Displacement 0.037118 0.001200 NO Predicted change in Energy=-2.773909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186519 5.752664 -2.185599 2 6 0 -4.392012 3.519814 -1.371787 3 6 0 -5.193436 4.475765 -2.060561 4 6 0 -4.572483 5.641926 -2.453307 5 1 0 -2.657375 6.660209 -2.535015 6 1 0 -4.900993 2.585768 -1.077742 7 1 0 -6.255953 4.293964 -2.269433 8 1 0 -5.115669 6.441174 -2.974924 9 6 0 -3.389298 3.020377 -3.132153 10 1 0 -4.436140 2.801501 -3.311019 11 6 0 -2.662425 4.196485 -3.501455 12 1 0 -2.991500 5.093967 -4.011076 13 6 0 -2.384762 2.018009 -2.703767 14 6 0 -1.225625 3.880709 -3.262796 15 8 0 -0.193049 4.478449 -3.531195 16 8 0 -2.464984 0.827288 -2.438824 17 8 0 -1.107490 2.619500 -2.638104 18 6 0 -2.568381 5.262837 -0.919088 19 1 0 -2.423646 5.976461 -0.087877 20 1 0 -1.548099 4.966781 -1.286303 21 6 0 -3.262977 3.956333 -0.501012 22 1 0 -3.469004 3.900637 0.587414 23 1 0 -2.503645 3.149740 -0.704682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.664793 0.000000 3 C 2.381978 1.424968 0.000000 4 C 1.415919 2.388642 1.378319 0.000000 5 H 1.107124 3.771491 3.380608 2.170534 0.000000 6 H 3.767758 1.103615 2.150243 3.367521 4.874273 7 H 3.399449 2.208926 1.098008 2.164458 4.315022 8 H 2.195153 3.409996 2.169088 1.098150 2.506932 9 C 2.898703 2.086567 2.553699 2.955212 3.760407 10 H 3.396688 2.068463 2.222680 2.970231 4.319238 11 C 2.104245 2.825746 2.925780 2.614620 2.646501 12 H 1.950457 3.377164 3.005862 2.286134 2.177961 13 C 3.854733 2.838774 3.787206 4.240475 4.653259 14 C 2.917136 3.705694 4.188435 3.867637 3.210171 15 O 3.520670 4.818019 5.212163 4.657785 3.438801 16 O 4.984382 3.478749 4.571534 5.255711 5.836886 17 O 3.787327 3.633484 4.524846 4.601672 4.328984 18 C 1.492003 2.562947 2.968729 2.552246 2.138174 19 H 2.243323 3.399707 3.716895 3.213203 2.551593 20 H 2.027502 3.192000 3.758863 3.311286 2.378544 21 C 2.463836 1.491146 2.535483 2.892660 3.437277 22 H 3.346551 2.198963 3.211886 3.673654 4.245414 23 H 3.071587 2.036643 3.291159 3.680865 3.961962 6 7 8 9 10 6 H 0.000000 7 H 2.484749 0.000000 8 H 4.302272 2.531497 0.000000 9 C 2.587415 3.253309 3.834962 0.000000 10 H 2.291322 2.573727 3.717787 1.084333 0.000000 11 C 3.671509 3.800108 3.366641 1.431068 2.264577 12 H 4.306004 3.785495 2.720417 2.287033 2.798654 13 C 3.049217 4.511623 5.205360 1.482346 2.278325 14 C 4.467624 5.144099 4.665972 2.332106 3.387392 15 O 5.636170 6.195553 5.328594 3.535705 4.567762 16 O 3.298323 5.139843 6.231312 2.478851 2.922960 17 O 4.102016 5.426456 5.548346 2.368847 3.400860 18 C 3.554286 4.044790 3.479025 3.255793 3.907433 19 H 4.314381 4.719805 3.974668 4.351843 4.951682 20 H 4.117599 4.856245 4.213411 3.253562 4.138683 21 C 2.212275 3.492737 3.965746 2.795509 3.256698 22 H 2.559730 4.010407 4.675050 3.823139 4.164280 23 H 2.490887 4.223448 4.776003 2.587225 3.263250 11 12 13 14 15 11 C 0.000000 12 H 1.083272 0.000000 13 C 2.336485 3.396867 0.000000 14 C 1.490325 2.269413 2.264015 0.000000 15 O 2.485600 2.905250 3.397353 1.222924 0.000000 16 O 3.538312 4.577526 1.222475 3.396810 4.436884 17 O 2.376990 3.399637 1.413339 1.412389 2.255993 18 C 2.795455 3.125370 3.707790 3.034179 3.616707 19 H 3.857182 4.061127 4.744864 3.988427 4.367613 20 H 2.596532 3.086094 3.377050 2.278172 2.667240 21 C 3.069364 3.699792 3.062758 3.432780 4.345006 22 H 4.178151 4.774742 3.943569 4.456149 5.294213 23 H 2.990456 3.866557 2.300280 2.951542 3.885035 16 17 18 19 20 16 O 0.000000 17 O 2.257106 0.000000 18 C 4.689817 3.475119 0.000000 19 H 5.660622 4.416460 1.105043 0.000000 20 H 4.393676 2.744309 1.124043 1.795066 0.000000 21 C 3.766009 3.316687 1.537598 2.226225 2.139742 22 H 4.428504 4.197860 2.221770 2.420297 2.887448 23 H 2.898711 2.443057 2.124933 2.894339 2.133774 21 22 23 21 C 0.000000 22 H 1.109153 0.000000 23 H 1.126347 1.779122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.521749 1.251053 -0.021642 2 6 0 -1.245191 -1.382209 0.279301 3 6 0 -2.211302 -0.935376 -0.668065 4 6 0 -2.371722 0.427326 -0.798717 5 1 0 -1.600273 2.348342 -0.146197 6 1 0 -1.118891 -2.475560 0.360535 7 1 0 -2.801412 -1.641787 -1.266709 8 1 0 -3.104321 0.861393 -1.492128 9 6 0 0.320749 -0.779932 -0.961204 10 1 0 -0.244000 -1.513341 -1.525958 11 6 0 0.223461 0.646181 -1.029718 12 1 0 -0.419536 1.277842 -1.630583 13 6 0 1.540901 -1.084576 -0.176492 14 6 0 1.384730 1.172573 -0.258074 15 8 0 1.838023 2.299178 -0.113750 16 8 0 2.145271 -2.124276 0.043068 17 8 0 2.067549 0.107664 0.370073 18 6 0 -1.152769 0.927039 1.387238 19 1 0 -1.744048 1.373144 2.207299 20 1 0 -0.121397 1.370880 1.439667 21 6 0 -0.965639 -0.593875 1.513763 22 1 0 -1.408044 -1.012315 2.440804 23 1 0 0.146360 -0.738349 1.619802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328621 0.8542064 0.6577466 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0298699150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.012551 -0.000877 0.008886 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639028011364E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9999 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 -0.006578276 0.027762899 0.019519802 2 6 -0.016747239 0.016955318 0.004551371 3 6 0.001436149 0.006494959 0.022260553 4 6 0.000998034 0.003162960 0.013859073 5 1 -0.000148120 -0.001488139 -0.008550548 6 1 0.004893514 -0.003415496 -0.000306777 7 1 0.001316482 -0.003538489 -0.002577796 8 1 0.002130230 -0.001735893 -0.004810850 9 6 0.002348036 0.021637746 0.014788555 10 1 0.002053355 -0.015902648 -0.028121541 11 6 -0.001733475 -0.005414895 0.019548275 12 1 0.004979663 -0.010116562 -0.033441306 13 6 -0.003021119 -0.009149550 -0.001740037 14 6 0.001636562 0.006341883 -0.006947564 15 8 -0.002178812 -0.005247062 0.005617392 16 8 0.004902036 0.005446106 0.002309907 17 8 -0.005230091 0.000147828 -0.009724372 18 6 -0.010509613 -0.037130725 -0.019436483 19 1 -0.009005752 0.007245121 0.000162458 20 1 0.012008491 0.002311260 0.011618585 21 6 0.017687497 -0.005244200 -0.012178709 22 1 -0.008848909 0.005223479 0.002789238 23 1 0.007611358 -0.004345903 0.010810772 ------------------------------------------------------------------- Cartesian Forces: Max 0.037130725 RMS 0.011796678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021133321 RMS 0.005038355 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22527 0.00065 0.00352 0.00804 0.00881 Eigenvalues --- 0.00943 0.01062 0.01266 0.01386 0.01542 Eigenvalues --- 0.01622 0.01996 0.02206 0.02309 0.02454 Eigenvalues --- 0.03294 0.03658 0.03947 0.04525 0.04581 Eigenvalues --- 0.04666 0.04958 0.05235 0.05749 0.06526 Eigenvalues --- 0.06954 0.08297 0.08729 0.09158 0.09318 Eigenvalues --- 0.09728 0.10189 0.10634 0.11427 0.13853 Eigenvalues --- 0.16063 0.16665 0.17459 0.19080 0.19350 Eigenvalues --- 0.23917 0.25528 0.26851 0.29537 0.31428 Eigenvalues --- 0.34252 0.34776 0.35289 0.35616 0.36478 Eigenvalues --- 0.37280 0.38406 0.39354 0.39788 0.40592 Eigenvalues --- 0.41505 0.42389 0.45402 0.50173 0.53492 Eigenvalues --- 0.63530 0.95572 0.97682 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 0.36992 0.35814 -0.30250 0.27903 -0.26051 R13 D51 R7 R3 R9 1 -0.25119 -0.23448 0.23157 0.19516 0.19014 RFO step: Lambda0=2.940887892D-05 Lambda=-3.67815535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.03282859 RMS(Int)= 0.00090577 Iteration 2 RMS(Cart)= 0.00112322 RMS(Int)= 0.00043075 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00043075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67570 -0.00621 0.00000 -0.01264 -0.01241 2.66329 R2 2.09216 0.00141 0.00000 -0.00256 -0.00256 2.08960 R3 3.68583 0.02113 0.00000 0.18864 0.18869 3.87452 R4 2.81948 0.00329 0.00000 0.00089 0.00096 2.82044 R5 2.69280 -0.00743 0.00000 -0.01429 -0.01468 2.67812 R6 2.08553 0.00055 0.00000 -0.00024 -0.00024 2.08529 R7 3.90883 0.01858 0.00000 0.15674 0.15669 4.06552 R8 2.81786 0.00183 0.00000 -0.00093 -0.00109 2.81677 R9 2.60464 0.00019 0.00000 0.00831 0.00812 2.61276 R10 2.07493 -0.00020 0.00000 0.00072 0.00072 2.07565 R11 2.07520 -0.00003 0.00000 0.00074 0.00074 2.07595 R12 2.04909 0.00335 0.00000 0.00293 0.00299 2.05209 R13 2.70433 -0.00382 0.00000 -0.02042 -0.02005 2.68428 R14 2.80123 0.00105 0.00000 0.00458 0.00458 2.80580 R15 2.04709 0.00399 0.00000 0.00153 0.00182 2.04891 R16 2.81631 -0.00325 0.00000 -0.00184 -0.00178 2.81452 R17 2.31014 -0.00513 0.00000 -0.00237 -0.00237 2.30777 R18 2.67082 -0.00470 0.00000 -0.00303 -0.00313 2.66769 R19 2.31099 -0.00564 0.00000 -0.00272 -0.00272 2.30827 R20 2.66903 -0.00420 0.00000 -0.00219 -0.00224 2.66679 R21 2.08823 0.00362 0.00000 0.01208 0.01208 2.10031 R22 2.12413 0.00650 0.00000 0.00832 0.00832 2.13245 R23 2.90564 -0.00881 0.00000 -0.01763 -0.01773 2.88791 R24 2.09600 0.00412 0.00000 0.00978 0.00978 2.10578 R25 2.12849 0.00629 0.00000 0.00830 0.00830 2.13679 A1 2.06266 0.00026 0.00000 0.00077 0.00051 2.06317 A2 1.46510 0.00896 0.00000 0.01574 0.01550 1.48060 A3 2.14165 -0.00953 0.00000 -0.02473 -0.02453 2.11713 A4 1.50441 -0.00424 0.00000 -0.02833 -0.02798 1.47643 A5 1.91667 0.00896 0.00000 0.04098 0.04081 1.95747 A6 2.26813 -0.00415 0.00000 -0.01681 -0.01704 2.25109 A7 2.02326 0.00353 0.00000 0.01872 0.01880 2.04206 A8 1.33647 0.00641 0.00000 0.02526 0.02490 1.36136 A9 2.10798 -0.00286 0.00000 -0.00318 -0.00271 2.10527 A10 1.51681 0.00141 0.00000 -0.00277 -0.00309 1.51372 A11 2.02792 -0.00223 0.00000 -0.00871 -0.00928 2.01864 A12 2.29868 -0.00285 0.00000 -0.02489 -0.02482 2.27387 A13 2.03975 0.00420 0.00000 0.00692 0.00639 2.04613 A14 2.12364 -0.00425 0.00000 -0.00711 -0.00719 2.11645 A15 2.11980 0.00005 0.00000 0.00019 0.00010 2.11990 A16 2.04124 0.00027 0.00000 0.00615 0.00632 2.04755 A17 2.11421 -0.00138 0.00000 -0.00420 -0.00446 2.10974 A18 2.12738 0.00102 0.00000 -0.00268 -0.00296 2.12443 A19 2.23151 0.00143 0.00000 0.00808 0.00681 2.23832 A20 2.17173 -0.00265 0.00000 -0.02226 -0.02240 2.14933 A21 1.86096 0.00023 0.00000 0.00394 0.00391 1.86487 A22 1.32292 -0.00331 0.00000 -0.03643 -0.03575 1.28718 A23 2.27574 0.00065 0.00000 0.00574 0.00459 2.28034 A24 1.84858 0.00158 0.00000 0.00765 0.00745 1.85603 A25 2.14570 -0.00291 0.00000 -0.02268 -0.02302 2.12267 A26 1.44029 -0.00618 0.00000 -0.06316 -0.06240 1.37789 A27 2.31420 0.00772 0.00000 0.02096 0.02096 2.33516 A28 1.91566 -0.00361 0.00000 -0.00852 -0.00853 1.90713 A29 2.05303 -0.00412 0.00000 -0.01257 -0.01257 2.04047 A30 2.31219 0.00713 0.00000 0.02112 0.02108 2.33326 A31 1.91843 -0.00266 0.00000 -0.00856 -0.00848 1.90995 A32 2.05207 -0.00450 0.00000 -0.01270 -0.01274 2.03933 A33 1.85864 0.00477 0.00000 0.00986 0.00983 1.86847 A34 2.07232 -0.01261 0.00000 -0.06781 -0.06776 2.00456 A35 1.75708 0.00871 0.00000 0.05559 0.05496 1.81204 A36 1.89928 0.00956 0.00000 0.03296 0.03284 1.93213 A37 1.87228 -0.00112 0.00000 -0.00697 -0.00573 1.86655 A38 1.98600 0.00017 0.00000 -0.00748 -0.00792 1.97807 A39 1.84946 -0.00350 0.00000 0.00762 0.00539 1.85485 A40 2.01751 -0.00529 0.00000 -0.01649 -0.01667 2.00083 A41 2.00172 -0.00535 0.00000 -0.03843 -0.03894 1.96278 A42 1.76727 0.01104 0.00000 0.05407 0.05420 1.82147 A43 1.97512 0.00490 0.00000 0.00396 0.00240 1.97752 A44 1.82841 -0.00167 0.00000 0.01367 0.01348 1.84189 A45 1.84077 -0.00213 0.00000 -0.00201 -0.00132 1.83945 D1 3.09206 -0.00222 0.00000 -0.02248 -0.02234 3.06972 D2 -0.02135 0.00153 0.00000 0.00647 0.00659 -0.01476 D3 1.65417 -0.00227 0.00000 0.00146 0.00127 1.65545 D4 -1.45923 0.00148 0.00000 0.03041 0.03020 -1.42903 D5 -0.69110 0.00051 0.00000 0.02236 0.02226 -0.66884 D6 2.47868 0.00426 0.00000 0.05131 0.05119 2.52987 D7 -1.88826 0.00262 0.00000 0.00950 0.00942 -1.87884 D8 2.32002 0.00289 0.00000 0.00637 0.00678 2.32681 D9 0.35127 -0.00416 0.00000 -0.01866 -0.01846 0.33281 D10 -1.65377 0.00257 0.00000 0.02868 0.02847 -1.62530 D11 2.59416 0.00391 0.00000 0.03090 0.03204 2.62619 D12 0.65513 0.00078 0.00000 -0.01288 -0.01290 0.64223 D13 0.89258 0.00295 0.00000 0.05960 0.05938 0.95196 D14 -1.14268 0.00429 0.00000 0.06183 0.06295 -1.07973 D15 -3.08170 0.00117 0.00000 0.01804 0.01801 -3.06369 D16 2.67485 0.00303 0.00000 0.04858 0.04782 2.72267 D17 0.63959 0.00437 0.00000 0.05081 0.05139 0.69098 D18 -1.29944 0.00125 0.00000 0.00702 0.00646 -1.29298 D19 -3.12641 0.00130 0.00000 0.02518 0.02536 -3.10105 D20 0.01539 -0.00301 0.00000 -0.01464 -0.01455 0.00084 D21 -1.73429 0.00521 0.00000 0.02934 0.02939 -1.70490 D22 1.40752 0.00090 0.00000 -0.01047 -0.01052 1.39699 D23 0.54928 0.00499 0.00000 0.01400 0.01413 0.56341 D24 -2.59210 0.00068 0.00000 -0.02582 -0.02578 -2.61788 D25 2.04470 -0.00324 0.00000 -0.02303 -0.02362 2.02108 D26 -2.18629 -0.00116 0.00000 -0.00734 -0.00772 -2.19401 D27 -0.04042 -0.00438 0.00000 -0.03545 -0.03579 -0.07621 D28 -0.53023 -0.00351 0.00000 -0.00640 -0.00664 -0.53687 D29 1.81640 -0.00771 0.00000 -0.06167 -0.06092 1.75548 D30 -2.49448 -0.00598 0.00000 -0.04826 -0.04836 -2.54284 D31 -3.13637 -0.00148 0.00000 -0.02555 -0.02585 3.12096 D32 -0.78974 -0.00568 0.00000 -0.08082 -0.08013 -0.86987 D33 1.18256 -0.00394 0.00000 -0.06742 -0.06757 1.11499 D34 1.21014 0.00130 0.00000 0.01042 0.00985 1.21999 D35 -2.72642 -0.00289 0.00000 -0.04484 -0.04442 -2.77084 D36 -0.75411 -0.00116 0.00000 -0.03144 -0.03187 -0.78598 D37 0.04594 0.00049 0.00000 -0.00894 -0.00916 0.03678 D38 -3.12406 -0.00333 0.00000 -0.03815 -0.03838 3.12075 D39 -3.09586 0.00479 0.00000 0.03079 0.03083 -3.06503 D40 0.01732 0.00097 0.00000 0.00158 0.00162 0.01894 D41 -1.69690 -0.00697 0.00000 -0.05435 -0.05455 -1.75145 D42 1.68126 -0.00094 0.00000 0.00832 0.00808 1.68934 D43 0.01297 0.00021 0.00000 -0.00405 -0.00405 0.00892 D44 -2.95505 0.00493 0.00000 0.05897 0.05974 -2.89531 D45 2.95143 -0.00532 0.00000 -0.06097 -0.06171 2.88971 D46 -0.01660 -0.00061 0.00000 0.00204 0.00207 -0.01452 D47 -0.03196 -0.00435 0.00000 -0.05774 -0.05756 -0.08952 D48 3.08272 -0.00536 0.00000 -0.06417 -0.06397 3.01875 D49 -2.97922 0.00036 0.00000 -0.00759 -0.00761 -2.98682 D50 0.13547 -0.00064 0.00000 -0.01401 -0.01402 0.12145 D51 1.66304 0.00207 0.00000 0.04582 0.04615 1.70920 D52 -1.67776 -0.00289 0.00000 -0.02332 -0.02281 -1.70057 D53 2.99855 0.00015 0.00000 0.00512 0.00516 3.00371 D54 -0.10728 0.00162 0.00000 0.01042 0.01038 -0.09690 D55 0.01434 0.00403 0.00000 0.05905 0.05883 0.07317 D56 -3.09149 0.00549 0.00000 0.06435 0.06405 -3.02744 D57 -0.20062 0.00113 0.00000 0.01956 0.01961 -0.18101 D58 2.91861 0.00050 0.00000 0.01480 0.01500 2.93361 D59 0.19017 -0.00136 0.00000 -0.01808 -0.01813 0.17204 D60 -2.92167 -0.00041 0.00000 -0.01445 -0.01467 -2.93634 D61 -0.04819 0.00009 0.00000 0.00183 0.00205 -0.04614 D62 -2.40671 0.00872 0.00000 0.07507 0.07534 -2.33137 D63 1.88022 0.00988 0.00000 0.06749 0.06769 1.94791 D64 2.30550 -0.00857 0.00000 -0.07022 -0.07015 2.23535 D65 -0.05301 0.00006 0.00000 0.00302 0.00314 -0.04988 D66 -2.04927 0.00123 0.00000 -0.00455 -0.00451 -2.05378 D67 -1.92477 -0.01211 0.00000 -0.07797 -0.07807 -2.00284 D68 1.99990 -0.00348 0.00000 -0.00473 -0.00479 1.99511 D69 0.00364 -0.00231 0.00000 -0.01230 -0.01243 -0.00879 Item Value Threshold Converged? Maximum Force 0.021133 0.000450 NO RMS Force 0.005038 0.000300 NO Maximum Displacement 0.169094 0.001800 NO RMS Displacement 0.032900 0.001200 NO Predicted change in Energy=-1.883862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179415 5.758424 -2.181134 2 6 0 -4.402221 3.523140 -1.355448 3 6 0 -5.194031 4.492912 -2.019552 4 6 0 -4.563996 5.655539 -2.423252 5 1 0 -2.647524 6.651017 -2.559410 6 1 0 -4.899588 2.580346 -1.070042 7 1 0 -6.254964 4.310372 -2.237624 8 1 0 -5.102714 6.447633 -2.960995 9 6 0 -3.388961 3.032028 -3.153296 10 1 0 -4.421636 2.778733 -3.373841 11 6 0 -2.668892 4.196269 -3.532435 12 1 0 -2.980279 5.065662 -4.100557 13 6 0 -2.386515 2.033594 -2.703001 14 6 0 -1.230444 3.897652 -3.287581 15 8 0 -0.190914 4.484067 -3.547421 16 8 0 -2.445484 0.849327 -2.410740 17 8 0 -1.112524 2.640053 -2.658265 18 6 0 -2.570603 5.230834 -0.924714 19 1 0 -2.474511 5.974318 -0.104173 20 1 0 -1.523649 4.943468 -1.232440 21 6 0 -3.260033 3.937438 -0.491989 22 1 0 -3.516346 3.915940 0.592250 23 1 0 -2.490217 3.121592 -0.634648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.678341 0.000000 3 C 2.384598 1.417200 0.000000 4 C 1.409351 2.390294 1.382614 0.000000 5 H 1.105768 3.783134 3.381356 2.163881 0.000000 6 H 3.780701 1.103490 2.155499 3.376480 4.884708 7 H 3.399860 2.197868 1.098387 2.168711 4.312284 8 H 2.186840 3.408978 2.171541 1.098543 2.496116 9 C 2.902111 2.121355 2.584151 2.965886 3.741593 10 H 3.441543 2.151379 2.317133 3.033133 4.336514 11 C 2.127669 2.863006 2.958570 2.636507 2.640648 12 H 2.050307 3.454984 3.091816 2.381064 2.235892 13 C 3.843878 2.845649 3.794403 4.235348 4.627023 14 C 2.912934 3.732769 4.203838 3.866497 3.181095 15 O 3.524467 4.843886 5.231218 4.664756 3.421516 16 O 4.968964 3.477317 4.580747 5.252420 5.807110 17 O 3.771463 3.646818 4.527664 4.589231 4.295792 18 C 1.492513 2.540980 2.936933 2.529744 2.166810 19 H 2.203921 3.360064 3.641295 3.137785 2.552654 20 H 2.075027 3.212264 3.780774 3.341974 2.437144 21 C 2.485096 1.490570 2.526331 2.895163 3.465965 22 H 3.346629 2.175453 3.157378 3.635523 4.262447 23 H 3.133607 2.082439 3.333030 3.731025 4.023219 6 7 8 9 10 6 H 0.000000 7 H 2.488631 0.000000 8 H 4.309626 2.533541 0.000000 9 C 2.612653 3.269035 3.826263 0.000000 10 H 2.361204 2.645373 3.754349 1.085917 0.000000 11 C 3.694670 3.814376 3.364323 1.420458 2.259794 12 H 4.364007 3.842466 2.777260 2.280349 2.799226 13 C 3.046477 4.512781 5.189223 1.484768 2.268695 14 C 4.485018 5.149616 4.647960 2.329492 3.382769 15 O 5.650944 6.206322 5.322149 3.534297 4.564789 16 O 3.288847 5.149848 6.221308 2.491128 2.924953 17 O 4.107051 5.423246 5.523670 2.362386 3.388437 18 C 3.531342 4.018146 3.469673 3.235898 3.929039 19 H 4.281699 4.648888 3.910616 4.334795 4.969285 20 H 4.124037 4.878171 4.249720 3.289785 4.203571 21 C 2.205444 3.486536 3.973984 2.814063 3.316171 22 H 2.541729 3.957751 4.642368 3.850538 4.224058 23 H 2.507505 4.260991 4.826964 2.675697 3.369141 11 12 13 14 15 11 C 0.000000 12 H 1.084236 0.000000 13 C 2.333422 3.391040 0.000000 14 C 1.489382 2.255460 2.270010 0.000000 15 O 2.494680 2.902545 3.396840 1.221483 0.000000 16 O 3.536966 4.573725 1.221221 3.396683 4.425659 17 O 2.368177 3.384123 1.411682 1.411205 2.245072 18 C 2.807168 3.206414 3.663132 3.025977 3.619277 19 H 3.866810 4.129472 4.721330 3.999291 4.392223 20 H 2.675792 3.219130 3.372604 2.324501 2.710418 21 C 3.108175 3.791163 3.045691 3.454873 4.365084 22 H 4.220164 4.861241 3.959599 4.503195 5.340238 23 H 3.095807 4.004009 2.339354 3.037655 3.953148 16 17 18 19 20 16 O 0.000000 17 O 2.246052 0.000000 18 C 4.628339 3.441415 0.000000 19 H 5.620198 4.415396 1.111436 0.000000 20 H 4.358917 2.740022 1.128444 1.799938 0.000000 21 C 3.725792 3.314779 1.528214 2.217279 2.139017 22 H 4.423664 4.239351 2.219134 2.409843 2.890700 23 H 2.884388 2.494985 2.130610 2.901671 2.147287 21 22 23 21 C 0.000000 22 H 1.114330 0.000000 23 H 1.130740 1.785835 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.493832 1.283675 0.004390 2 6 0 -1.285773 -1.375505 0.247258 3 6 0 -2.245077 -0.876971 -0.669069 4 6 0 -2.365721 0.496351 -0.774198 5 1 0 -1.529894 2.381882 -0.119564 6 1 0 -1.164920 -2.471111 0.299514 7 1 0 -2.839925 -1.554411 -1.296513 8 1 0 -3.071917 0.962165 -1.474985 9 6 0 0.315104 -0.752575 -0.997449 10 1 0 -0.215339 -1.469925 -1.616524 11 6 0 0.251480 0.665697 -1.043925 12 1 0 -0.326321 1.326369 -1.680499 13 6 0 1.512477 -1.103513 -0.192667 14 6 0 1.405892 1.163384 -0.245239 15 8 0 1.889266 2.269758 -0.060019 16 8 0 2.097850 -2.149865 0.039430 17 8 0 2.059361 0.072014 0.365816 18 6 0 -1.122344 0.886018 1.394160 19 1 0 -1.761156 1.323247 2.191681 20 1 0 -0.087380 1.314805 1.529730 21 6 0 -0.974631 -0.631304 1.500715 22 1 0 -1.488115 -1.062801 2.390589 23 1 0 0.127694 -0.817015 1.670898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325468 0.8528857 0.6580110 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6471645786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.010594 0.001356 0.009101 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.250648732505E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9995 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 -0.007932518 0.021305264 0.018140523 2 6 -0.016054447 0.015448713 0.005664275 3 6 0.003021541 -0.001295014 0.018452730 4 6 0.004487860 0.004121673 0.008461857 5 1 0.001018690 -0.002300562 -0.005701661 6 1 0.004060924 -0.002975883 -0.001903976 7 1 0.001129396 -0.002401952 -0.002295186 8 1 0.001306134 -0.001835161 -0.003972076 9 6 0.000742128 0.013689454 0.009575499 10 1 0.002000222 -0.010580535 -0.020421028 11 6 -0.001132828 -0.002032211 0.014218486 12 1 0.001965429 -0.008539511 -0.024889419 13 6 -0.001266217 -0.004526617 -0.001739126 14 6 0.000840848 0.002451806 -0.004098831 15 8 -0.001291771 -0.001936571 0.003921967 16 8 0.002043920 0.003237837 0.002240525 17 8 -0.001861457 -0.001134919 -0.006833449 18 6 -0.001813243 -0.023968196 -0.015568516 19 1 -0.006902506 0.003914170 -0.000051914 20 1 0.006002246 0.003588145 0.008130895 21 6 0.013368434 -0.007399605 -0.010025263 22 1 -0.005879592 0.005278309 0.000953297 23 1 0.002146805 -0.002108633 0.007740390 ------------------------------------------------------------------- Cartesian Forces: Max 0.024889419 RMS 0.008728478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015986581 RMS 0.003380158 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 --- -0.22340 0.00069 0.00364 0.00836 0.00874 Eigenvalues --- 0.00954 0.01086 0.01264 0.01474 0.01548 Eigenvalues --- 0.01637 0.02007 0.02193 0.02401 0.02440 Eigenvalues --- 0.03234 0.03632 0.03920 0.04511 0.04546 Eigenvalues --- 0.04705 0.04920 0.05198 0.05696 0.06440 Eigenvalues --- 0.06924 0.08259 0.08672 0.09104 0.09274 Eigenvalues --- 0.09565 0.10095 0.10602 0.11388 0.13725 Eigenvalues --- 0.16060 0.16600 0.17364 0.19047 0.19281 Eigenvalues --- 0.23861 0.25533 0.26774 0.29465 0.31391 Eigenvalues --- 0.34214 0.34763 0.35285 0.35588 0.36464 Eigenvalues --- 0.37211 0.38359 0.39344 0.39785 0.40558 Eigenvalues --- 0.41473 0.42371 0.45372 0.50158 0.53383 Eigenvalues --- 0.63475 0.95570 0.97678 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R1 1 0.35688 0.34163 -0.30225 0.28018 -0.26042 R13 R7 D51 R3 R9 1 -0.25775 0.24801 -0.23383 0.21611 0.19196 RFO step: Lambda0=2.469098573D-04 Lambda=-2.39345570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.03876383 RMS(Int)= 0.00105393 Iteration 2 RMS(Cart)= 0.00141954 RMS(Int)= 0.00047482 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00047482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66329 -0.00638 0.00000 -0.01248 -0.01223 2.65105 R2 2.08960 0.00058 0.00000 -0.00202 -0.00202 2.08758 R3 3.87452 0.01599 0.00000 0.19296 0.19285 4.06737 R4 2.82044 0.00050 0.00000 -0.00116 -0.00135 2.81910 R5 2.67812 -0.01024 0.00000 -0.03188 -0.03200 2.64612 R6 2.08529 0.00022 0.00000 0.00044 0.00044 2.08573 R7 4.06552 0.01355 0.00000 0.15988 0.15999 4.22550 R8 2.81677 0.00069 0.00000 0.00203 0.00183 2.81860 R9 2.61276 0.00257 0.00000 0.01006 0.01019 2.62295 R10 2.07565 -0.00024 0.00000 0.00125 0.00125 2.07690 R11 2.07595 -0.00002 0.00000 0.00065 0.00065 2.07659 R12 2.05209 0.00235 0.00000 0.00006 0.00010 2.05218 R13 2.68428 -0.00321 0.00000 -0.00747 -0.00725 2.67702 R14 2.80580 0.00048 0.00000 0.00205 0.00198 2.80779 R15 2.04891 0.00321 0.00000 0.00163 0.00202 2.05093 R16 2.81452 -0.00143 0.00000 -0.00203 -0.00204 2.81248 R17 2.30777 -0.00270 0.00000 -0.00060 -0.00060 2.30717 R18 2.66769 -0.00224 0.00000 -0.00053 -0.00044 2.66725 R19 2.30827 -0.00286 0.00000 -0.00065 -0.00065 2.30762 R20 2.66679 -0.00201 0.00000 -0.00021 -0.00010 2.66669 R21 2.10031 0.00198 0.00000 0.00946 0.00946 2.10977 R22 2.13245 0.00244 0.00000 0.00117 0.00117 2.13362 R23 2.88791 -0.00359 0.00000 0.00758 0.00709 2.89500 R24 2.10578 0.00218 0.00000 0.00692 0.00692 2.11270 R25 2.13679 0.00201 0.00000 -0.00145 -0.00145 2.13534 A1 2.06317 0.00062 0.00000 0.00507 0.00485 2.06802 A2 1.48060 0.00503 0.00000 0.00530 0.00492 1.48552 A3 2.11713 -0.00523 0.00000 -0.01221 -0.01193 2.10520 A4 1.47643 -0.00236 0.00000 -0.02710 -0.02658 1.44985 A5 1.95747 0.00514 0.00000 0.02756 0.02693 1.98440 A6 2.25109 -0.00332 0.00000 -0.01332 -0.01352 2.23756 A7 2.04206 0.00216 0.00000 0.01927 0.01952 2.06158 A8 1.36136 0.00431 0.00000 0.01984 0.01947 1.38083 A9 2.10527 -0.00167 0.00000 -0.00262 -0.00219 2.10308 A10 1.51372 0.00048 0.00000 -0.00709 -0.00717 1.50655 A11 2.01864 -0.00088 0.00000 -0.00743 -0.00824 2.01040 A12 2.27387 -0.00292 0.00000 -0.02123 -0.02116 2.25271 A13 2.04613 0.00299 0.00000 0.00882 0.00825 2.05439 A14 2.11645 -0.00277 0.00000 -0.00436 -0.00448 2.11197 A15 2.11990 -0.00033 0.00000 -0.00597 -0.00609 2.11381 A16 2.04755 0.00038 0.00000 0.00402 0.00393 2.05148 A17 2.10974 -0.00073 0.00000 -0.00044 -0.00059 2.10915 A18 2.12443 0.00021 0.00000 -0.00513 -0.00532 2.11911 A19 2.23832 0.00050 0.00000 -0.00385 -0.00628 2.23204 A20 2.14933 -0.00148 0.00000 -0.01229 -0.01160 2.13772 A21 1.86487 0.00016 0.00000 0.00200 0.00208 1.86695 A22 1.28718 -0.00246 0.00000 -0.06594 -0.06534 1.22184 A23 2.28034 -0.00057 0.00000 -0.01131 -0.01331 2.26703 A24 1.85603 0.00101 0.00000 0.00430 0.00419 1.86021 A25 2.12267 -0.00111 0.00000 -0.00622 -0.00599 2.11668 A26 1.37789 -0.00434 0.00000 -0.08860 -0.08803 1.28987 A27 2.33516 0.00356 0.00000 0.01121 0.01130 2.34646 A28 1.90713 -0.00156 0.00000 -0.00422 -0.00438 1.90275 A29 2.04047 -0.00201 0.00000 -0.00692 -0.00685 2.03362 A30 2.33326 0.00343 0.00000 0.01091 0.01095 2.34421 A31 1.90995 -0.00130 0.00000 -0.00397 -0.00405 1.90590 A32 2.03933 -0.00216 0.00000 -0.00684 -0.00681 2.03252 A33 1.86847 0.00195 0.00000 0.00640 0.00638 1.87485 A34 2.00456 -0.00742 0.00000 -0.04562 -0.04584 1.95872 A35 1.81204 0.00532 0.00000 0.04348 0.04279 1.85483 A36 1.93213 0.00497 0.00000 0.01521 0.01494 1.94707 A37 1.86655 -0.00065 0.00000 -0.00497 -0.00409 1.86246 A38 1.97807 -0.00017 0.00000 -0.01721 -0.01768 1.96039 A39 1.85485 -0.00139 0.00000 0.01946 0.01807 1.87292 A40 2.00083 -0.00269 0.00000 -0.01079 -0.01083 1.99000 A41 1.96278 -0.00330 0.00000 -0.02693 -0.02775 1.93503 A42 1.82147 0.00617 0.00000 0.04377 0.04369 1.86516 A43 1.97752 0.00159 0.00000 -0.01363 -0.01453 1.96299 A44 1.84189 0.00003 0.00000 0.01691 0.01642 1.85831 A45 1.83945 -0.00089 0.00000 0.00146 0.00204 1.84149 D1 3.06972 -0.00165 0.00000 -0.02820 -0.02830 3.04142 D2 -0.01476 0.00099 0.00000 0.00236 0.00244 -0.01232 D3 1.65545 -0.00163 0.00000 0.00086 0.00040 1.65585 D4 -1.42903 0.00100 0.00000 0.03142 0.03114 -1.39789 D5 -0.66884 0.00109 0.00000 0.01903 0.01877 -0.65007 D6 2.52987 0.00372 0.00000 0.04959 0.04951 2.57938 D7 -1.87884 0.00156 0.00000 0.00302 0.00381 -1.87503 D8 2.32681 0.00136 0.00000 -0.00553 -0.00457 2.32224 D9 0.33281 -0.00253 0.00000 -0.01534 -0.01434 0.31847 D10 -1.62530 0.00158 0.00000 0.03526 0.03489 -1.59041 D11 2.62619 0.00271 0.00000 0.03651 0.03698 2.66317 D12 0.64223 -0.00061 0.00000 -0.01519 -0.01508 0.62715 D13 0.95196 0.00302 0.00000 0.07386 0.07375 1.02571 D14 -1.07973 0.00415 0.00000 0.07511 0.07584 -1.00389 D15 -3.06369 0.00083 0.00000 0.02341 0.02379 -3.03991 D16 2.72267 0.00244 0.00000 0.05294 0.05255 2.77522 D17 0.69098 0.00357 0.00000 0.05419 0.05464 0.74562 D18 -1.29298 0.00025 0.00000 0.00249 0.00258 -1.29040 D19 -3.10105 0.00130 0.00000 0.03135 0.03159 -3.06947 D20 0.00084 -0.00185 0.00000 -0.01117 -0.01114 -0.01030 D21 -1.70490 0.00360 0.00000 0.02823 0.02842 -1.67648 D22 1.39699 0.00044 0.00000 -0.01429 -0.01432 1.38268 D23 0.56341 0.00234 0.00000 0.01434 0.01455 0.57796 D24 -2.61788 -0.00082 0.00000 -0.02818 -0.02818 -2.64606 D25 2.02108 -0.00195 0.00000 -0.01772 -0.01906 2.00201 D26 -2.19401 -0.00062 0.00000 0.00064 -0.00047 -2.19448 D27 -0.07621 -0.00269 0.00000 -0.02598 -0.02725 -0.10346 D28 -0.53687 -0.00149 0.00000 -0.00854 -0.00886 -0.54574 D29 1.75548 -0.00496 0.00000 -0.06494 -0.06458 1.69090 D30 -2.54284 -0.00404 0.00000 -0.05095 -0.05113 -2.59397 D31 3.12096 -0.00133 0.00000 -0.03290 -0.03326 3.08770 D32 -0.86987 -0.00480 0.00000 -0.08929 -0.08898 -0.95885 D33 1.11499 -0.00388 0.00000 -0.07530 -0.07553 1.03946 D34 1.21999 0.00119 0.00000 0.00281 0.00224 1.22223 D35 -2.77084 -0.00228 0.00000 -0.05358 -0.05348 -2.82432 D36 -0.78598 -0.00136 0.00000 -0.03960 -0.04002 -0.82600 D37 0.03678 -0.00010 0.00000 -0.01244 -0.01258 0.02421 D38 3.12075 -0.00279 0.00000 -0.04311 -0.04333 3.07741 D39 -3.06503 0.00312 0.00000 0.03013 0.03017 -3.03486 D40 0.01894 0.00043 0.00000 -0.00054 -0.00059 0.01835 D41 -1.75145 -0.00470 0.00000 -0.07603 -0.07579 -1.82724 D42 1.68934 -0.00077 0.00000 -0.00869 -0.00891 1.68043 D43 0.00892 0.00006 0.00000 -0.00508 -0.00504 0.00388 D44 -2.89531 0.00338 0.00000 0.05922 0.05900 -2.83631 D45 2.88971 -0.00360 0.00000 -0.06565 -0.06543 2.82429 D46 -0.01452 -0.00029 0.00000 -0.00135 -0.00139 -0.01591 D47 -0.08952 -0.00331 0.00000 -0.07061 -0.07076 -0.16028 D48 3.01875 -0.00375 0.00000 -0.06799 -0.06812 2.95064 D49 -2.98682 -0.00022 0.00000 -0.01529 -0.01521 -3.00203 D50 0.12145 -0.00066 0.00000 -0.01266 -0.01257 0.10888 D51 1.70920 0.00241 0.00000 0.07490 0.07441 1.78361 D52 -1.70057 -0.00109 0.00000 0.00326 0.00323 -1.69734 D53 3.00371 0.00039 0.00000 0.01753 0.01736 3.02107 D54 -0.09690 0.00113 0.00000 0.01489 0.01486 -0.08204 D55 0.07317 0.00329 0.00000 0.07574 0.07606 0.14923 D56 -3.02744 0.00403 0.00000 0.07310 0.07356 -2.95388 D57 -0.18101 0.00118 0.00000 0.02142 0.02136 -0.15965 D58 2.93361 0.00095 0.00000 0.02393 0.02385 2.95746 D59 0.17204 -0.00132 0.00000 -0.02221 -0.02216 0.14988 D60 -2.93634 -0.00086 0.00000 -0.02481 -0.02462 -2.96096 D61 -0.04614 0.00019 0.00000 0.00629 0.00642 -0.03972 D62 -2.33137 0.00607 0.00000 0.06956 0.06938 -2.26200 D63 1.94791 0.00632 0.00000 0.06450 0.06455 2.01246 D64 2.23535 -0.00585 0.00000 -0.05867 -0.05841 2.17694 D65 -0.04988 0.00004 0.00000 0.00460 0.00454 -0.04534 D66 -2.05378 0.00028 0.00000 -0.00046 -0.00028 -2.05406 D67 -2.00284 -0.00761 0.00000 -0.06184 -0.06186 -2.06471 D68 1.99511 -0.00173 0.00000 0.00144 0.00109 1.99620 D69 -0.00879 -0.00148 0.00000 -0.00362 -0.00374 -0.01253 Item Value Threshold Converged? Maximum Force 0.015987 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.191450 0.001800 NO RMS Displacement 0.038868 0.001200 NO Predicted change in Energy=-1.278159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165311 5.754775 -2.182503 2 6 0 -4.403596 3.517272 -1.354784 3 6 0 -5.183403 4.496868 -1.981706 4 6 0 -4.548569 5.659572 -2.396038 5 1 0 -2.627986 6.629169 -2.591262 6 1 0 -4.886278 2.562020 -1.085130 7 1 0 -6.243706 4.317099 -2.208300 8 1 0 -5.088780 6.441975 -2.947005 9 6 0 -3.408397 3.049767 -3.174032 10 1 0 -4.416198 2.763528 -3.459917 11 6 0 -2.690465 4.208308 -3.560255 12 1 0 -2.989676 5.030923 -4.201868 13 6 0 -2.411068 2.067721 -2.675458 14 6 0 -1.255993 3.934394 -3.273371 15 8 0 -0.212281 4.525599 -3.502102 16 8 0 -2.459475 0.893956 -2.342990 17 8 0 -1.142066 2.683922 -2.629406 18 6 0 -2.547281 5.195957 -0.945073 19 1 0 -2.490114 5.950172 -0.123896 20 1 0 -1.484032 4.928958 -1.215252 21 6 0 -3.242931 3.904958 -0.501997 22 1 0 -3.530997 3.923794 0.578080 23 1 0 -2.476859 3.079652 -0.596044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.687916 0.000000 3 C 2.386492 1.400264 0.000000 4 C 1.402877 2.386352 1.388008 0.000000 5 H 1.104701 3.790194 3.383551 2.160293 0.000000 6 H 3.789412 1.103721 2.153084 3.380437 4.889787 7 H 3.397660 2.180416 1.099047 2.170477 4.308800 8 H 2.180927 3.399785 2.173522 1.098885 2.493411 9 C 2.891244 2.125711 2.581934 2.952346 3.709552 10 H 3.484834 2.236040 2.403784 3.088112 4.346889 11 C 2.124909 2.876882 2.964763 2.629471 2.608336 12 H 2.152358 3.520824 3.166507 2.467056 2.297664 13 C 3.795557 2.795630 3.750718 4.189078 4.567378 14 C 2.854693 3.709767 4.172447 3.819294 3.099911 15 O 3.460144 4.816100 5.198507 4.616564 3.330205 16 O 4.914420 3.411443 4.531146 5.203674 5.743056 17 O 3.704509 3.599544 4.476460 4.529152 4.215968 18 C 1.491801 2.536090 2.917614 2.515033 2.184158 19 H 2.175301 3.330992 3.580134 3.079662 2.562800 20 H 2.108138 3.245949 3.802565 3.364437 2.468350 21 C 2.500390 1.491539 2.511041 2.893225 3.487766 22 H 3.332722 2.159317 3.100220 3.590788 4.263709 23 H 3.185452 2.116487 3.354690 3.766690 4.074654 6 7 8 9 10 6 H 0.000000 7 H 2.486850 0.000000 8 H 4.308322 2.528762 0.000000 9 C 2.604907 3.252344 3.792401 0.000000 10 H 2.429237 2.705533 3.774443 1.085968 0.000000 11 C 3.695687 3.803306 3.334255 1.416620 2.252912 12 H 4.405297 3.882341 2.823470 2.270849 2.779666 13 C 2.983310 4.468450 5.135949 1.485818 2.262757 14 C 4.455421 5.114500 4.591811 2.329222 3.375296 15 O 5.616373 6.172154 5.268859 3.535657 4.558464 16 O 3.202190 5.104552 6.169165 2.497719 2.927727 17 O 4.052009 5.373205 5.458973 2.359390 3.378762 18 C 3.525358 4.003960 3.466916 3.211839 3.966611 19 H 4.259712 4.593596 3.868447 4.308007 4.999354 20 H 4.146638 4.900511 4.275792 3.327365 4.280795 21 C 2.200935 3.476490 3.977648 2.810427 3.380637 22 H 2.541157 3.908630 4.603711 3.854517 4.293625 23 H 2.512459 4.280161 4.863576 2.741291 3.473146 11 12 13 14 15 11 C 0.000000 12 H 1.085306 0.000000 13 C 2.333033 3.383088 0.000000 14 C 1.488301 2.251697 2.275119 0.000000 15 O 2.499090 2.908427 3.399878 1.221137 0.000000 16 O 3.538364 4.566294 1.220902 3.399741 4.425184 17 O 2.363848 3.375606 1.411450 1.411153 2.240061 18 C 2.799130 3.290845 3.577520 2.946173 3.527038 19 H 3.857823 4.210040 4.646520 3.937716 4.316272 20 H 2.733835 3.346227 3.343392 2.297174 2.647589 21 C 3.122528 3.875691 2.965024 3.410176 4.309369 22 H 4.232406 4.936261 3.909573 4.473190 5.293764 23 H 3.179000 4.131877 2.313503 3.064176 3.957809 16 17 18 19 20 16 O 0.000000 17 O 2.240888 0.000000 18 C 4.524278 3.334956 0.000000 19 H 5.521833 4.331652 1.116441 0.000000 20 H 4.301688 2.675249 1.129063 1.801705 0.000000 21 C 3.615133 3.229618 1.531968 2.211922 2.156626 22 H 4.342894 4.187152 2.214971 2.383782 2.901114 23 H 2.798104 2.464313 2.146050 2.909122 2.188392 21 22 23 21 C 0.000000 22 H 1.117991 0.000000 23 H 1.129974 1.789511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.449739 1.304165 0.029997 2 6 0 -1.283885 -1.370914 0.233306 3 6 0 -2.253863 -0.844167 -0.628332 4 6 0 -2.351296 0.537177 -0.722989 5 1 0 -1.448767 2.400448 -0.106120 6 1 0 -1.153283 -2.466508 0.261895 7 1 0 -2.861750 -1.501372 -1.265873 8 1 0 -3.049391 1.015454 -1.424032 9 6 0 0.291982 -0.737826 -1.045165 10 1 0 -0.195161 -1.436683 -1.718675 11 6 0 0.249915 0.677720 -1.080851 12 1 0 -0.265896 1.341659 -1.767155 13 6 0 1.463956 -1.115997 -0.213830 14 6 0 1.387436 1.157552 -0.249678 15 8 0 1.877202 2.253391 -0.025081 16 8 0 2.027364 -2.168753 0.040883 17 8 0 2.021058 0.050227 0.353401 18 6 0 -1.038823 0.869294 1.396564 19 1 0 -1.699871 1.291894 2.190834 20 1 0 -0.008922 1.298694 1.568913 21 6 0 -0.918581 -0.655098 1.489829 22 1 0 -1.475365 -1.074992 2.363662 23 1 0 0.170794 -0.878953 1.689808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294519 0.8761943 0.6718883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1348071713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.005728 -0.004707 0.005713 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.374458708486E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 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 -0.003020142 0.013906106 0.012896433 2 6 -0.004446385 0.003615903 0.009800783 3 6 -0.003531880 0.006921812 0.007326687 4 6 -0.000308550 0.002261630 0.005454116 5 1 0.001389800 -0.001981802 -0.003545906 6 1 0.003027391 -0.002538372 -0.002269806 7 1 0.000501842 -0.001171301 -0.001747214 8 1 0.000732779 -0.001544543 -0.002743061 9 6 -0.000108160 0.007102067 0.008295721 10 1 0.000980570 -0.007194523 -0.014579053 11 6 -0.000443869 0.002445926 0.011916958 12 1 0.000741716 -0.006891599 -0.018155818 13 6 0.000292616 -0.003029552 -0.003227520 14 6 0.001316507 -0.000612441 -0.004372474 15 8 -0.001048852 -0.000659928 0.002829302 16 8 0.000723610 0.002345377 0.001913438 17 8 -0.000158256 -0.001563574 -0.005553464 18 6 -0.001627803 -0.018092855 -0.008640599 19 1 -0.004996502 0.001609744 -0.000131000 20 1 0.002276355 0.003232747 0.006370748 21 6 0.011581444 -0.001911799 -0.007492851 22 1 -0.003755752 0.004574069 -0.000065664 23 1 -0.000118479 -0.000823093 0.005720245 ------------------------------------------------------------------- Cartesian Forces: Max 0.018155818 RMS 0.005965775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012183109 RMS 0.002331096 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22061 0.00069 0.00362 0.00686 0.00891 Eigenvalues --- 0.01011 0.01079 0.01259 0.01396 0.01539 Eigenvalues --- 0.01650 0.01982 0.02154 0.02282 0.02454 Eigenvalues --- 0.03342 0.03798 0.04008 0.04497 0.04515 Eigenvalues --- 0.04607 0.04905 0.05142 0.05588 0.06325 Eigenvalues --- 0.07085 0.08266 0.08618 0.09048 0.09215 Eigenvalues --- 0.09276 0.09894 0.10522 0.11345 0.13619 Eigenvalues --- 0.16050 0.16492 0.17494 0.19014 0.19308 Eigenvalues --- 0.23793 0.25554 0.26820 0.29452 0.31363 Eigenvalues --- 0.34149 0.34749 0.35279 0.35558 0.36445 Eigenvalues --- 0.37099 0.38299 0.39340 0.39786 0.40520 Eigenvalues --- 0.41421 0.42436 0.45345 0.50129 0.53238 Eigenvalues --- 0.63414 0.95569 0.97675 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.34425 0.32756 -0.30471 0.28075 -0.26222 R1 R7 D51 R3 R9 1 -0.26048 0.25562 -0.23242 0.22601 0.19302 RFO step: Lambda0=1.231979431D-04 Lambda=-1.73835623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.05403952 RMS(Int)= 0.00180195 Iteration 2 RMS(Cart)= 0.00224685 RMS(Int)= 0.00075592 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00075592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65105 -0.00090 0.00000 -0.00431 -0.00449 2.64656 R2 2.08758 0.00042 0.00000 -0.00324 -0.00324 2.08434 R3 4.06737 0.01218 0.00000 0.20553 0.20567 4.27304 R4 2.81910 0.00143 0.00000 0.00358 0.00387 2.82297 R5 2.64612 0.00310 0.00000 0.03398 0.03332 2.67944 R6 2.08573 0.00032 0.00000 -0.00236 -0.00236 2.08338 R7 4.22550 0.01032 0.00000 0.13557 0.13541 4.36092 R8 2.81860 0.00083 0.00000 -0.00282 -0.00281 2.81579 R9 2.62295 -0.00018 0.00000 -0.00146 -0.00237 2.62059 R10 2.07690 0.00007 0.00000 -0.00068 -0.00068 2.07622 R11 2.07659 -0.00008 0.00000 0.00059 0.00059 2.07718 R12 2.05218 0.00213 0.00000 0.00782 0.00814 2.06032 R13 2.67702 -0.00136 0.00000 -0.00817 -0.00667 2.67035 R14 2.80779 0.00045 0.00000 0.00376 0.00388 2.81167 R15 2.05093 0.00261 0.00000 0.00229 0.00263 2.05356 R16 2.81248 -0.00002 0.00000 0.00286 0.00330 2.81578 R17 2.30717 -0.00176 0.00000 -0.00059 -0.00059 2.30658 R18 2.66725 -0.00118 0.00000 -0.00447 -0.00535 2.66190 R19 2.30762 -0.00175 0.00000 -0.00140 -0.00140 2.30621 R20 2.66669 -0.00125 0.00000 -0.00410 -0.00477 2.66192 R21 2.10977 0.00074 0.00000 0.01085 0.01085 2.12062 R22 2.13362 -0.00015 0.00000 -0.00270 -0.00270 2.13092 R23 2.89500 -0.00564 0.00000 -0.05226 -0.05188 2.84312 R24 2.11270 0.00098 0.00000 0.00946 0.00946 2.12215 R25 2.13534 0.00004 0.00000 -0.00041 -0.00041 2.13493 A1 2.06802 0.00028 0.00000 0.01181 0.01091 2.07893 A2 1.48552 0.00204 0.00000 0.00120 0.00102 1.48655 A3 2.10520 -0.00292 0.00000 -0.01840 -0.01798 2.08722 A4 1.44985 -0.00143 0.00000 -0.02454 -0.02417 1.42568 A5 1.98440 0.00282 0.00000 0.02677 0.02658 2.01098 A6 2.23756 -0.00077 0.00000 -0.00993 -0.01050 2.22706 A7 2.06158 0.00166 0.00000 0.01548 0.01513 2.07670 A8 1.38083 0.00203 0.00000 0.02505 0.02458 1.40542 A9 2.10308 -0.00173 0.00000 -0.01455 -0.01403 2.08906 A10 1.50655 -0.00036 0.00000 -0.03238 -0.03227 1.47428 A11 2.01040 -0.00019 0.00000 0.00943 0.00915 2.01955 A12 2.25271 -0.00042 0.00000 -0.00777 -0.00777 2.24494 A13 2.05439 0.00041 0.00000 -0.00189 -0.00228 2.05211 A14 2.11197 -0.00061 0.00000 -0.00516 -0.00535 2.10663 A15 2.11381 0.00005 0.00000 0.00394 0.00370 2.11751 A16 2.05148 0.00028 0.00000 0.00452 0.00466 2.05614 A17 2.10915 -0.00030 0.00000 -0.00162 -0.00199 2.10716 A18 2.11911 -0.00010 0.00000 -0.00578 -0.00616 2.11295 A19 2.23204 0.00094 0.00000 0.00935 0.00781 2.23985 A20 2.13772 -0.00176 0.00000 -0.03649 -0.03936 2.09836 A21 1.86695 -0.00004 0.00000 -0.00181 -0.00214 1.86481 A22 1.22184 0.00181 0.00000 -0.02849 -0.02806 1.19378 A23 2.26703 0.00084 0.00000 0.00364 0.00077 2.26780 A24 1.86021 0.00022 0.00000 0.00368 0.00252 1.86274 A25 2.11668 -0.00193 0.00000 -0.04149 -0.04513 2.07155 A26 1.28987 0.00039 0.00000 -0.06126 -0.06073 1.22914 A27 2.34646 0.00148 0.00000 0.00395 0.00381 2.35027 A28 1.90275 -0.00039 0.00000 0.00339 0.00363 1.90638 A29 2.03362 -0.00111 0.00000 -0.00749 -0.00761 2.02602 A30 2.34421 0.00156 0.00000 0.00519 0.00481 2.34903 A31 1.90590 -0.00034 0.00000 -0.00054 0.00018 1.90608 A32 2.03252 -0.00123 0.00000 -0.00477 -0.00511 2.02741 A33 1.87485 0.00077 0.00000 0.00344 0.00281 1.87766 A34 1.95872 -0.00487 0.00000 -0.05969 -0.05964 1.89909 A35 1.85483 0.00351 0.00000 0.04293 0.04180 1.89662 A36 1.94707 0.00381 0.00000 0.03049 0.03012 1.97718 A37 1.86246 -0.00025 0.00000 -0.00285 -0.00183 1.86062 A38 1.96039 -0.00027 0.00000 -0.02063 -0.02081 1.93958 A39 1.87292 -0.00176 0.00000 0.01580 0.01375 1.88667 A40 1.99000 -0.00105 0.00000 -0.00339 -0.00381 1.98619 A41 1.93503 -0.00223 0.00000 -0.03759 -0.03822 1.89681 A42 1.86516 0.00353 0.00000 0.02987 0.02948 1.89465 A43 1.96299 0.00040 0.00000 -0.01760 -0.01858 1.94441 A44 1.85831 0.00005 0.00000 0.03064 0.03018 1.88849 A45 1.84149 -0.00031 0.00000 0.00543 0.00609 1.84758 D1 3.04142 -0.00078 0.00000 -0.03109 -0.03112 3.01031 D2 -0.01232 0.00077 0.00000 0.00591 0.00601 -0.00631 D3 1.65585 -0.00024 0.00000 -0.00125 -0.00155 1.65430 D4 -1.39789 0.00131 0.00000 0.03576 0.03557 -1.36232 D5 -0.65007 0.00047 0.00000 0.01788 0.01778 -0.63229 D6 2.57938 0.00202 0.00000 0.05488 0.05491 2.63428 D7 -1.87503 -0.00008 0.00000 -0.00008 -0.00123 -1.87626 D8 2.32224 -0.00021 0.00000 -0.01601 -0.01643 2.30581 D9 0.31847 -0.00253 0.00000 -0.02844 -0.02905 0.28942 D10 -1.59041 0.00170 0.00000 0.04138 0.04127 -1.54914 D11 2.66317 0.00247 0.00000 0.05052 0.05141 2.71458 D12 0.62715 0.00050 0.00000 -0.00966 -0.00970 0.61745 D13 1.02571 0.00224 0.00000 0.08461 0.08442 1.11013 D14 -1.00389 0.00301 0.00000 0.09376 0.09456 -0.90933 D15 -3.03991 0.00105 0.00000 0.03357 0.03344 -3.00646 D16 2.77522 0.00227 0.00000 0.06789 0.06739 2.84262 D17 0.74562 0.00304 0.00000 0.07704 0.07754 0.82316 D18 -1.29040 0.00108 0.00000 0.01686 0.01642 -1.27398 D19 -3.06947 0.00104 0.00000 0.04097 0.04118 -3.02828 D20 -0.01030 -0.00091 0.00000 -0.00118 -0.00107 -0.01137 D21 -1.67648 0.00131 0.00000 0.01302 0.01340 -1.66308 D22 1.38268 -0.00064 0.00000 -0.02914 -0.02885 1.35382 D23 0.57796 0.00164 0.00000 0.01555 0.01562 0.59359 D24 -2.64606 -0.00031 0.00000 -0.02660 -0.02663 -2.67269 D25 2.00201 -0.00162 0.00000 -0.03664 -0.03572 1.96629 D26 -2.19448 -0.00018 0.00000 -0.01687 -0.01670 -2.21119 D27 -0.10346 -0.00093 0.00000 -0.03631 -0.03563 -0.13909 D28 -0.54574 -0.00123 0.00000 -0.01491 -0.01497 -0.56071 D29 1.69090 -0.00349 0.00000 -0.07452 -0.07406 1.61684 D30 -2.59397 -0.00302 0.00000 -0.07050 -0.07061 -2.66458 D31 3.08770 -0.00118 0.00000 -0.04156 -0.04165 3.04604 D32 -0.95885 -0.00343 0.00000 -0.10117 -0.10074 -1.05960 D33 1.03946 -0.00296 0.00000 -0.09714 -0.09729 0.94217 D34 1.22223 -0.00015 0.00000 0.00290 0.00256 1.22480 D35 -2.82432 -0.00240 0.00000 -0.05671 -0.05653 -2.88084 D36 -0.82600 -0.00193 0.00000 -0.05269 -0.05307 -0.87907 D37 0.02421 -0.00024 0.00000 -0.01043 -0.01057 0.01363 D38 3.07741 -0.00181 0.00000 -0.04743 -0.04760 3.02981 D39 -3.03486 0.00174 0.00000 0.03222 0.03241 -3.00245 D40 0.01835 0.00017 0.00000 -0.00478 -0.00462 0.01373 D41 -1.82724 0.00035 0.00000 -0.03778 -0.03782 -1.86506 D42 1.68043 0.00371 0.00000 0.07381 0.07328 1.75370 D43 0.00388 -0.00029 0.00000 -0.02092 -0.02096 -0.01708 D44 -2.83631 0.00333 0.00000 0.11420 0.11618 -2.72014 D45 2.82429 -0.00357 0.00000 -0.12532 -0.12729 2.69700 D46 -0.01591 0.00005 0.00000 0.00981 0.00985 -0.00606 D47 -0.16028 -0.00280 0.00000 -0.11599 -0.11499 -0.27526 D48 2.95064 -0.00331 0.00000 -0.12302 -0.12180 2.82884 D49 -3.00203 -0.00032 0.00000 -0.02842 -0.02891 -3.03094 D50 0.10888 -0.00083 0.00000 -0.03545 -0.03572 0.07316 D51 1.78361 -0.00122 0.00000 0.05475 0.05485 1.83846 D52 -1.69734 -0.00489 0.00000 -0.08941 -0.08780 -1.78514 D53 3.02107 0.00019 0.00000 0.01450 0.01515 3.03622 D54 -0.08204 0.00075 0.00000 0.01904 0.01918 -0.06286 D55 0.14923 0.00289 0.00000 0.12687 0.12565 0.27488 D56 -2.95388 0.00344 0.00000 0.13141 0.12967 -2.82421 D57 -0.15965 0.00123 0.00000 0.04692 0.04737 -0.11228 D58 2.95746 0.00087 0.00000 0.04150 0.04216 2.99963 D59 0.14988 -0.00119 0.00000 -0.04114 -0.04145 0.10843 D60 -2.96096 -0.00081 0.00000 -0.03774 -0.03848 -2.99944 D61 -0.03972 0.00029 0.00000 0.01156 0.01176 -0.02796 D62 -2.26200 0.00395 0.00000 0.08221 0.08221 -2.17978 D63 2.01246 0.00408 0.00000 0.06660 0.06690 2.07936 D64 2.17694 -0.00340 0.00000 -0.06069 -0.06054 2.11640 D65 -0.04534 0.00026 0.00000 0.00996 0.00991 -0.03542 D66 -2.05406 0.00040 0.00000 -0.00565 -0.00540 -2.05947 D67 -2.06471 -0.00495 0.00000 -0.06590 -0.06604 -2.13075 D68 1.99620 -0.00129 0.00000 0.00475 0.00441 2.00061 D69 -0.01253 -0.00115 0.00000 -0.01086 -0.01090 -0.02343 Item Value Threshold Converged? Maximum Force 0.012183 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.257797 0.001800 NO RMS Displacement 0.055403 0.001200 NO Predicted change in Energy=-1.083952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.159744 5.765377 -2.150919 2 6 0 -4.410097 3.525456 -1.319577 3 6 0 -5.190337 4.527189 -1.950598 4 6 0 -4.540769 5.679403 -2.367193 5 1 0 -2.600564 6.612221 -2.583066 6 1 0 -4.878460 2.557409 -1.076737 7 1 0 -6.242880 4.341166 -2.204891 8 1 0 -5.066234 6.446106 -2.953952 9 6 0 -3.397637 3.049736 -3.166258 10 1 0 -4.387479 2.718889 -3.481615 11 6 0 -2.691977 4.207160 -3.565296 12 1 0 -2.973072 4.988535 -4.266260 13 6 0 -2.381980 2.056913 -2.722965 14 6 0 -1.244795 3.920534 -3.356137 15 8 0 -0.208509 4.512027 -3.612283 16 8 0 -2.419321 0.886096 -2.379981 17 8 0 -1.104683 2.649260 -2.765826 18 6 0 -2.569684 5.180137 -0.909584 19 1 0 -2.583873 5.957872 -0.100746 20 1 0 -1.485811 4.937810 -1.104672 21 6 0 -3.257218 3.919123 -0.461581 22 1 0 -3.611041 4.000558 0.601103 23 1 0 -2.499296 3.081382 -0.471272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.696620 0.000000 3 C 2.386743 1.417897 0.000000 4 C 1.400498 2.398762 1.386754 0.000000 5 H 1.102986 3.794592 3.384420 2.163596 0.000000 6 H 3.794590 1.102475 2.177369 3.395020 4.888695 7 H 3.396618 2.192774 1.098688 2.171267 4.308964 8 H 2.177833 3.410556 2.168954 1.099196 2.498936 9 C 2.908988 2.159077 2.621921 2.976643 3.696855 10 H 3.543893 2.307698 2.501709 3.167030 4.377042 11 C 2.155762 2.908592 2.991901 2.649714 2.599510 12 H 2.261195 3.590067 3.239043 2.557622 2.368177 13 C 3.832083 2.870431 3.819121 4.231947 4.562695 14 C 2.919422 3.784547 4.232124 3.864592 3.111419 15 O 3.523672 4.887041 5.251670 4.656340 3.345450 16 O 4.940453 3.471867 4.595700 5.241803 5.732591 17 O 3.783064 3.712832 4.569878 4.598627 4.239826 18 C 1.493850 2.508621 2.894455 2.501812 2.202807 19 H 2.138198 3.276781 3.501779 3.007286 2.567170 20 H 2.140456 3.254593 3.822003 3.387726 2.496393 21 C 2.504400 1.490054 2.514730 2.894382 3.490655 22 H 3.300284 2.133829 3.046751 3.534642 4.240375 23 H 3.234383 2.137284 3.394181 3.809441 4.115428 6 7 8 9 10 6 H 0.000000 7 H 2.513198 0.000000 8 H 4.322171 2.525145 0.000000 9 C 2.607934 3.269163 3.790068 0.000000 10 H 2.459793 2.775667 3.825086 1.090274 0.000000 11 C 3.700718 3.804941 3.320198 1.413088 2.257583 12 H 4.440039 3.919181 2.868448 2.269186 2.787025 13 C 3.031992 4.515835 5.150105 1.487872 2.244056 14 C 4.500810 5.146178 4.598223 2.330037 3.366921 15 O 5.661976 6.198676 5.269873 3.536633 4.549309 16 O 3.246397 5.156333 6.184601 2.501333 2.906264 17 O 4.135560 5.438591 5.490475 2.361856 3.360648 18 C 3.498155 3.984226 3.466248 3.211960 3.997182 19 H 4.216733 4.519900 3.813302 4.303118 5.017398 20 H 4.144533 4.918960 4.302815 3.386744 4.358112 21 C 2.204792 3.483020 3.983729 2.844438 3.440735 22 H 2.550329 3.862148 4.553757 3.891350 4.349037 23 H 2.510290 4.313573 4.906550 2.840944 3.571947 11 12 13 14 15 11 C 0.000000 12 H 1.086698 0.000000 13 C 2.330060 3.365347 0.000000 14 C 1.490046 2.226183 2.273143 0.000000 15 O 2.502552 2.880548 3.397418 1.220395 0.000000 16 O 3.536775 4.549142 1.220592 3.397088 4.421949 17 O 2.363410 3.348789 1.408617 1.408630 2.233723 18 C 2.830979 3.386253 3.616366 3.054104 3.650493 19 H 3.883270 4.294485 4.704707 4.067117 4.479254 20 H 2.836081 3.494303 3.423676 2.482344 2.846209 21 C 3.167887 3.962319 3.057404 3.525380 4.424148 22 H 4.271562 5.007427 4.042001 4.611428 5.439802 23 H 3.298103 4.273597 2.476574 3.255825 4.142511 16 17 18 19 20 16 O 0.000000 17 O 2.232912 0.000000 18 C 4.541305 3.463697 0.000000 19 H 5.562813 4.498618 1.122182 0.000000 20 H 4.349050 2.853446 1.127636 1.803922 0.000000 21 C 3.685319 3.399339 1.504515 2.177176 2.142235 22 H 4.472910 4.409541 2.181285 2.319212 2.881789 23 H 2.910128 2.719679 2.145190 2.901488 2.207865 21 22 23 21 C 0.000000 22 H 1.122996 0.000000 23 H 1.129756 1.797456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.449329 1.328372 0.055249 2 6 0 -1.352493 -1.363499 0.182580 3 6 0 -2.288593 -0.773085 -0.703738 4 6 0 -2.337571 0.611799 -0.756506 5 1 0 -1.381347 2.423238 -0.059749 6 1 0 -1.217142 -2.457501 0.165556 7 1 0 -2.864151 -1.392144 -1.405603 8 1 0 -2.965177 1.129369 -1.495738 9 6 0 0.312286 -0.716236 -1.030340 10 1 0 -0.111571 -1.403805 -1.762660 11 6 0 0.295322 0.696700 -1.042244 12 1 0 -0.121588 1.383178 -1.774259 13 6 0 1.481522 -1.126489 -0.206724 14 6 0 1.451662 1.146434 -0.217106 15 8 0 1.957214 2.229018 0.031480 16 8 0 2.016454 -2.192483 0.052792 17 8 0 2.089072 0.020664 0.340198 18 6 0 -1.108433 0.808620 1.413644 19 1 0 -1.854155 1.207457 2.151289 20 1 0 -0.103533 1.221142 1.716239 21 6 0 -1.034906 -0.692856 1.474725 22 1 0 -1.712920 -1.104419 2.269730 23 1 0 0.012864 -0.982667 1.782190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292913 0.8451342 0.6548590 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4409369390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.012012 0.011956 0.008751 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.451080237199E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 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 -0.000713730 0.005220920 0.007368231 2 6 -0.013069006 0.014590697 -0.004981530 3 6 0.008040607 -0.014055017 0.013117642 4 6 0.002310796 0.002510789 0.001039348 5 1 0.001495678 -0.001760946 -0.001652172 6 1 0.001896202 -0.000970893 -0.002286737 7 1 0.000675247 -0.000780279 -0.000468186 8 1 0.000357110 -0.000710240 -0.001452705 9 6 -0.002317530 0.003336029 0.006111462 10 1 0.001288000 -0.001719487 -0.008219436 11 6 0.001020594 0.002860379 0.006762921 12 1 -0.003089868 -0.003776038 -0.009966278 13 6 -0.000230063 -0.001241348 0.000576345 14 6 -0.000130213 0.000652473 0.000726855 15 8 -0.000242922 0.000898156 0.001915762 16 8 -0.000516119 0.000942154 0.001857002 17 8 0.000315709 -0.000912058 -0.002423672 18 6 0.007782433 0.004184505 -0.009781930 19 1 -0.001814808 0.000750236 0.000314656 20 1 0.000941283 0.002853798 0.000828763 21 6 -0.000964164 -0.014371992 -0.001134020 22 1 -0.001465630 0.002210053 0.000024468 23 1 -0.001569608 -0.000711895 0.001723210 ------------------------------------------------------------------- Cartesian Forces: Max 0.014590697 RMS 0.004951285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018045782 RMS 0.002750825 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21904 -0.00043 0.00090 0.00373 0.00893 Eigenvalues --- 0.00933 0.01056 0.01262 0.01284 0.01532 Eigenvalues --- 0.01643 0.02011 0.02124 0.02384 0.02464 Eigenvalues --- 0.03321 0.03850 0.03931 0.04486 0.04508 Eigenvalues --- 0.04769 0.04885 0.05098 0.05583 0.06354 Eigenvalues --- 0.07259 0.08367 0.08543 0.08856 0.09021 Eigenvalues --- 0.09166 0.09956 0.10603 0.11303 0.13473 Eigenvalues --- 0.16031 0.16522 0.17864 0.18925 0.20330 Eigenvalues --- 0.23654 0.25774 0.27276 0.29620 0.31304 Eigenvalues --- 0.34092 0.34765 0.35276 0.35525 0.36438 Eigenvalues --- 0.37007 0.38260 0.39343 0.39781 0.40484 Eigenvalues --- 0.41379 0.42562 0.45317 0.50223 0.53120 Eigenvalues --- 0.63348 0.95567 0.97672 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.33612 0.32228 -0.30303 0.28762 -0.26685 R1 R7 D51 R3 R9 1 -0.25882 0.25079 -0.23849 0.21950 0.19370 RFO step: Lambda0=1.766877927D-05 Lambda=-1.70565320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.05559553 RMS(Int)= 0.00204271 Iteration 2 RMS(Cart)= 0.00343893 RMS(Int)= 0.00102800 Iteration 3 RMS(Cart)= 0.00001788 RMS(Int)= 0.00102798 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00102798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64656 -0.00201 0.00000 -0.01120 -0.01053 2.63603 R2 2.08434 0.00005 0.00000 0.00005 0.00005 2.08439 R3 4.27304 0.00160 0.00000 0.15524 0.15511 4.42815 R4 2.82297 -0.00394 0.00000 -0.00954 -0.00971 2.81326 R5 2.67944 -0.01805 0.00000 -0.07123 -0.07087 2.60856 R6 2.08338 -0.00046 0.00000 0.00133 0.00133 2.08471 R7 4.36092 0.00025 0.00000 0.13815 0.13827 4.49919 R8 2.81579 -0.00074 0.00000 0.00364 0.00328 2.81907 R9 2.62059 0.00379 0.00000 0.02199 0.02308 2.64366 R10 2.07622 -0.00041 0.00000 0.00185 0.00185 2.07807 R11 2.07718 0.00011 0.00000 0.00021 0.00021 2.07739 R12 2.06032 0.00147 0.00000 0.00067 0.00041 2.06073 R13 2.67035 0.00031 0.00000 -0.01030 -0.01114 2.65921 R14 2.81167 0.00005 0.00000 -0.00116 -0.00131 2.81036 R15 2.05356 0.00313 0.00000 0.00879 0.00858 2.06214 R16 2.81578 -0.00039 0.00000 -0.00444 -0.00455 2.81123 R17 2.30658 -0.00037 0.00000 -0.00011 -0.00011 2.30647 R18 2.66190 0.00075 0.00000 0.00230 0.00265 2.66455 R19 2.30621 -0.00017 0.00000 0.00043 0.00043 2.30664 R20 2.66192 0.00080 0.00000 0.00151 0.00186 2.66378 R21 2.12062 0.00077 0.00000 0.00362 0.00362 2.12423 R22 2.13092 0.00015 0.00000 -0.00610 -0.00610 2.12482 R23 2.84312 0.01119 0.00000 0.07884 0.07816 2.92128 R24 2.12215 0.00065 0.00000 0.00140 0.00140 2.12355 R25 2.13493 -0.00054 0.00000 -0.01096 -0.01096 2.12397 A1 2.07893 0.00117 0.00000 0.00949 0.00943 2.08836 A2 1.48655 0.00122 0.00000 -0.02411 -0.02467 1.46188 A3 2.08722 -0.00066 0.00000 0.00769 0.00762 2.09484 A4 1.42568 -0.00002 0.00000 -0.00599 -0.00495 1.42073 A5 2.01098 0.00026 0.00000 0.00773 0.00645 2.01743 A6 2.22706 -0.00231 0.00000 -0.01679 -0.01713 2.20993 A7 2.07670 -0.00058 0.00000 0.02108 0.02156 2.09827 A8 1.40542 0.00228 0.00000 0.01443 0.01424 1.41965 A9 2.08906 0.00120 0.00000 0.00629 0.00628 2.09533 A10 1.47428 0.00000 0.00000 -0.01841 -0.01831 1.45597 A11 2.01955 -0.00017 0.00000 -0.00523 -0.00691 2.01264 A12 2.24494 -0.00355 0.00000 -0.03449 -0.03466 2.21028 A13 2.05211 0.00282 0.00000 0.01310 0.01266 2.06476 A14 2.10663 -0.00202 0.00000 0.00078 0.00074 2.10736 A15 2.11751 -0.00095 0.00000 -0.01770 -0.01775 2.09976 A16 2.05614 0.00030 0.00000 0.00438 0.00423 2.06037 A17 2.10716 -0.00026 0.00000 -0.00001 -0.00021 2.10695 A18 2.11295 -0.00019 0.00000 -0.00822 -0.00845 2.10450 A19 2.23985 -0.00310 0.00000 -0.04987 -0.05222 2.18763 A20 2.09836 0.00221 0.00000 0.02353 0.02474 2.12310 A21 1.86481 0.00042 0.00000 0.00524 0.00547 1.87028 A22 1.19378 -0.00824 0.00000 -0.07306 -0.07485 1.11892 A23 2.26780 -0.00484 0.00000 -0.07241 -0.07425 2.19355 A24 1.86274 0.00025 0.00000 0.00324 0.00330 1.86604 A25 2.07155 0.00414 0.00000 0.04500 0.04551 2.11706 A26 1.22914 -0.00857 0.00000 -0.08815 -0.09140 1.13773 A27 2.35027 0.00007 0.00000 0.00257 0.00289 2.35316 A28 1.90638 -0.00071 0.00000 -0.00471 -0.00550 1.90088 A29 2.02602 0.00065 0.00000 0.00272 0.00303 2.02905 A30 2.34903 0.00017 0.00000 0.00255 0.00287 2.35189 A31 1.90608 -0.00042 0.00000 -0.00191 -0.00263 1.90345 A32 2.02741 0.00025 0.00000 -0.00012 0.00018 2.02758 A33 1.87766 0.00049 0.00000 0.00498 0.00453 1.88219 A34 1.89909 0.00005 0.00000 -0.00388 -0.00493 1.89416 A35 1.89662 0.00033 0.00000 0.01975 0.01950 1.91612 A36 1.97718 -0.00220 0.00000 -0.01607 -0.01591 1.96127 A37 1.86062 -0.00062 0.00000 0.00070 0.00116 1.86178 A38 1.93958 -0.00016 0.00000 -0.03224 -0.03225 1.90733 A39 1.88667 0.00271 0.00000 0.03419 0.03363 1.92030 A40 1.98619 -0.00072 0.00000 -0.00384 -0.00380 1.98238 A41 1.89681 -0.00053 0.00000 -0.01018 -0.01092 1.88589 A42 1.89465 0.00039 0.00000 0.02483 0.02454 1.91918 A43 1.94441 -0.00057 0.00000 -0.03470 -0.03471 1.90970 A44 1.88849 0.00150 0.00000 0.01658 0.01593 1.90442 A45 1.84758 0.00001 0.00000 0.01021 0.01053 1.85811 D1 3.01031 -0.00140 0.00000 -0.04309 -0.04345 2.96685 D2 -0.00631 -0.00007 0.00000 -0.00795 -0.00798 -0.01429 D3 1.65430 -0.00185 0.00000 -0.01996 -0.02070 1.63360 D4 -1.36232 -0.00052 0.00000 0.01518 0.01478 -1.34754 D5 -0.63229 0.00037 0.00000 0.01382 0.01371 -0.61857 D6 2.63428 0.00170 0.00000 0.04895 0.04919 2.68347 D7 -1.87626 0.00113 0.00000 -0.03981 -0.03746 -1.91372 D8 2.30581 0.00019 0.00000 -0.05594 -0.05388 2.25193 D9 0.28942 0.00035 0.00000 -0.05766 -0.05489 0.23453 D10 -1.54914 -0.00037 0.00000 0.03061 0.03036 -1.51878 D11 2.71458 0.00016 0.00000 0.02120 0.02107 2.73565 D12 0.61745 -0.00208 0.00000 -0.02540 -0.02494 0.59250 D13 1.11013 0.00160 0.00000 0.08588 0.08611 1.19624 D14 -0.90933 0.00213 0.00000 0.07646 0.07682 -0.83251 D15 -3.00646 -0.00011 0.00000 0.02987 0.03081 -2.97566 D16 2.84262 0.00040 0.00000 0.07400 0.07438 2.91700 D17 0.82316 0.00093 0.00000 0.06459 0.06508 0.88824 D18 -1.27398 -0.00131 0.00000 0.01799 0.01907 -1.25490 D19 -3.02828 0.00104 0.00000 0.05088 0.05146 -2.97682 D20 -0.01137 -0.00034 0.00000 0.01547 0.01564 0.00427 D21 -1.66308 0.00257 0.00000 0.03183 0.03233 -1.63075 D22 1.35382 0.00119 0.00000 -0.00358 -0.00349 1.35033 D23 0.59359 0.00006 0.00000 0.00144 0.00163 0.59522 D24 -2.67269 -0.00132 0.00000 -0.03398 -0.03419 -2.70688 D25 1.96629 0.00107 0.00000 0.01004 0.00734 1.97364 D26 -2.21119 -0.00001 0.00000 0.03345 0.03115 -2.18004 D27 -0.13909 -0.00140 0.00000 -0.00055 -0.00265 -0.14174 D28 -0.56071 0.00017 0.00000 -0.00159 -0.00196 -0.56266 D29 1.61684 -0.00149 0.00000 -0.05757 -0.05738 1.55946 D30 -2.66458 -0.00156 0.00000 -0.03782 -0.03777 -2.70234 D31 3.04604 -0.00066 0.00000 -0.05636 -0.05683 2.98921 D32 -1.05960 -0.00232 0.00000 -0.11234 -0.11225 -1.17185 D33 0.94217 -0.00238 0.00000 -0.09258 -0.09264 0.84953 D34 1.22480 0.00200 0.00000 -0.00034 -0.00147 1.22332 D35 -2.88084 0.00034 0.00000 -0.05632 -0.05690 -2.93774 D36 -0.87907 0.00028 0.00000 -0.03656 -0.03728 -0.91636 D37 0.01363 -0.00031 0.00000 -0.00843 -0.00835 0.00528 D38 3.02981 -0.00165 0.00000 -0.04306 -0.04316 2.98665 D39 -3.00245 0.00116 0.00000 0.02581 0.02592 -2.97653 D40 0.01373 -0.00017 0.00000 -0.00883 -0.00888 0.00484 D41 -1.86506 -0.00736 0.00000 -0.06401 -0.06019 -1.92525 D42 1.75370 -0.00626 0.00000 -0.00760 -0.00551 1.74819 D43 -0.01708 0.00050 0.00000 -0.00131 -0.00051 -0.01759 D44 -2.72014 0.00027 0.00000 0.04415 0.04121 -2.67893 D45 2.69700 0.00006 0.00000 -0.04549 -0.04182 2.65518 D46 -0.00606 -0.00017 0.00000 -0.00003 -0.00009 -0.00615 D47 -0.27526 -0.00243 0.00000 -0.11485 -0.11541 -0.39068 D48 2.82884 -0.00197 0.00000 -0.09386 -0.09445 2.73439 D49 -3.03094 -0.00051 0.00000 -0.05386 -0.05357 -3.08452 D50 0.07316 -0.00005 0.00000 -0.03287 -0.03261 0.04055 D51 1.83846 0.00754 0.00000 0.09203 0.08846 1.92692 D52 -1.78514 0.00665 0.00000 0.02894 0.02678 -1.75836 D53 3.03622 0.00042 0.00000 0.04902 0.04843 3.08466 D54 -0.06286 0.00034 0.00000 0.03278 0.03267 -0.03019 D55 0.27488 0.00275 0.00000 0.12184 0.12289 0.39777 D56 -2.82421 0.00267 0.00000 0.10560 0.10713 -2.71708 D57 -0.11228 0.00025 0.00000 0.05329 0.05297 -0.05931 D58 2.99963 0.00061 0.00000 0.06994 0.06958 3.06921 D59 0.10843 -0.00034 0.00000 -0.05306 -0.05287 0.05556 D60 -2.99944 -0.00040 0.00000 -0.06602 -0.06543 -3.06487 D61 -0.02796 -0.00027 0.00000 0.01039 0.01031 -0.01765 D62 -2.17978 0.00142 0.00000 0.05409 0.05334 -2.12644 D63 2.07936 0.00083 0.00000 0.05117 0.05079 2.13015 D64 2.11640 -0.00194 0.00000 -0.03114 -0.03034 2.08606 D65 -0.03542 -0.00025 0.00000 0.01256 0.01269 -0.02274 D66 -2.05947 -0.00085 0.00000 0.00964 0.01014 -2.04933 D67 -2.13075 -0.00117 0.00000 -0.02795 -0.02769 -2.15844 D68 2.00061 0.00052 0.00000 0.01574 0.01534 2.01595 D69 -0.02343 -0.00007 0.00000 0.01283 0.01279 -0.01064 Item Value Threshold Converged? Maximum Force 0.018046 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.235669 0.001800 NO RMS Displacement 0.057597 0.001200 NO Predicted change in Energy=-9.112321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137857 5.759951 -2.157282 2 6 0 -4.420657 3.519593 -1.334849 3 6 0 -5.172534 4.518003 -1.920802 4 6 0 -4.517730 5.679199 -2.345020 5 1 0 -2.570516 6.581691 -2.625792 6 1 0 -4.870280 2.533114 -1.130637 7 1 0 -6.225537 4.345989 -2.186997 8 1 0 -5.048070 6.433236 -2.943888 9 6 0 -3.421689 3.063106 -3.174419 10 1 0 -4.377322 2.729914 -3.580526 11 6 0 -2.727894 4.221219 -3.571429 12 1 0 -3.048827 4.922078 -4.343828 13 6 0 -2.410273 2.097888 -2.667371 14 6 0 -1.285677 3.975682 -3.301619 15 8 0 -0.256424 4.603011 -3.494023 16 8 0 -2.447516 0.949634 -2.255270 17 8 0 -1.137370 2.702541 -2.714999 18 6 0 -2.513877 5.155218 -0.948477 19 1 0 -2.539054 5.911515 -0.117229 20 1 0 -1.430158 4.933428 -1.150099 21 6 0 -3.241114 3.869932 -0.491420 22 1 0 -3.595607 3.997651 0.567258 23 1 0 -2.509478 3.016768 -0.481589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709460 0.000000 3 C 2.395468 1.380391 0.000000 4 C 1.394925 2.386161 1.398966 0.000000 5 H 1.103012 3.803419 3.395043 2.164479 0.000000 6 H 3.803652 1.103180 2.157661 3.390703 4.890336 7 H 3.396166 2.160249 1.099666 2.172332 4.306981 8 H 2.172781 3.387029 2.174928 1.099307 2.502299 9 C 2.896222 2.142506 2.598795 2.955190 3.661411 10 H 3.569738 2.380869 2.565991 3.200699 4.360305 11 C 2.129690 2.891368 2.964610 2.614057 2.547710 12 H 2.343276 3.592051 3.247223 2.593480 2.436134 13 C 3.768325 2.799733 3.747586 4.167861 4.486858 14 C 2.814905 3.728847 4.160339 3.776667 2.983091 15 O 3.380538 4.814214 5.162401 4.542809 3.166073 16 O 4.860589 3.368256 4.502316 5.163586 5.645572 17 O 3.696045 3.654089 4.495464 4.519315 4.136384 18 C 1.488711 2.541724 2.901709 2.498062 2.202594 19 H 2.131514 3.277853 3.482811 2.988676 2.596731 20 H 2.147974 3.313026 3.843427 3.393686 2.488947 21 C 2.521493 1.491788 2.488676 2.887737 3.515520 22 H 3.276943 2.127736 2.991305 3.487015 4.233633 23 H 3.275341 2.152555 3.378891 3.820208 4.160530 6 7 8 9 10 6 H 0.000000 7 H 2.497825 0.000000 8 H 4.304700 2.513148 0.000000 9 C 2.560538 3.237646 3.749138 0.000000 10 H 2.506730 2.823034 3.817042 1.090493 0.000000 11 C 3.660189 3.763738 3.266504 1.407194 2.223665 12 H 4.398799 3.882690 2.870610 2.227627 2.674530 13 C 2.933021 4.454319 5.082291 1.487181 2.258892 14 C 4.432104 5.077571 4.508120 2.326268 3.344846 15 O 5.581912 6.115937 5.158706 3.534453 4.527447 16 O 3.105156 5.080682 6.107943 2.502122 2.941063 17 O 4.058760 5.373002 5.409626 2.357793 3.353681 18 C 3.530049 3.995648 3.469457 3.186828 4.035122 19 H 4.227908 4.508322 3.815411 4.270702 5.049381 20 H 4.194798 4.941244 4.307713 3.400319 4.410014 21 C 2.202240 3.465312 3.981233 2.807500 3.483272 22 H 2.579245 3.824106 4.513299 3.860540 4.407080 23 H 2.495711 4.299342 4.917278 2.843521 3.629675 11 12 13 14 15 11 C 0.000000 12 H 1.091239 0.000000 13 C 2.329536 3.345789 0.000000 14 C 1.487641 2.256227 2.278837 0.000000 15 O 2.501983 2.936237 3.405592 1.220624 0.000000 16 O 3.537535 4.528130 1.220534 3.406125 4.436503 17 O 2.360004 3.351581 1.410020 1.409612 2.234889 18 C 2.792496 3.445132 3.508930 2.904661 3.446858 19 H 3.850229 4.370697 4.589505 3.931761 4.280808 20 H 2.837992 3.580520 3.361997 2.359489 2.642121 21 C 3.142173 3.998128 2.926636 3.425220 4.296673 22 H 4.234577 5.027156 3.934074 4.506049 5.292505 23 H 3.323480 4.340276 2.373147 3.220214 4.082545 16 17 18 19 20 16 O 0.000000 17 O 2.236184 0.000000 18 C 4.404435 3.321294 0.000000 19 H 5.403690 4.360119 1.124096 0.000000 20 H 4.257586 2.740710 1.124406 1.803642 0.000000 21 C 3.502728 3.276102 1.545877 2.191112 2.201010 22 H 4.309894 4.300402 2.192614 2.290787 2.917904 23 H 2.724487 2.639989 2.188829 2.917737 2.299004 21 22 23 21 C 0.000000 22 H 1.123734 0.000000 23 H 1.123956 1.800524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.397267 1.338665 0.081010 2 6 0 -1.326198 -1.367934 0.183232 3 6 0 -2.277217 -0.775231 -0.622837 4 6 0 -2.322263 0.621911 -0.678242 5 1 0 -1.296867 2.427181 -0.066252 6 1 0 -1.157560 -2.457052 0.134361 7 1 0 -2.879381 -1.377874 -1.318168 8 1 0 -2.961833 1.132150 -1.412464 9 6 0 0.281172 -0.718693 -1.075808 10 1 0 -0.109509 -1.364013 -1.863275 11 6 0 0.258280 0.688241 -1.090183 12 1 0 -0.137624 1.310185 -1.894700 13 6 0 1.432726 -1.130147 -0.229442 14 6 0 1.392285 1.148282 -0.244328 15 8 0 1.861506 2.237109 0.045861 16 8 0 1.936309 -2.198648 0.077823 17 8 0 2.050525 0.024114 0.294162 18 6 0 -0.971542 0.828016 1.413022 19 1 0 -1.697404 1.199677 2.186705 20 1 0 0.033079 1.255842 1.681335 21 6 0 -0.919477 -0.716207 1.462005 22 1 0 -1.601428 -1.087420 2.274361 23 1 0 0.118811 -1.040688 1.744754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240515 0.8891509 0.6783325 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4492322247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000084 -0.011275 0.000418 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489460998763E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 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 0.003009311 0.001809683 0.001742176 2 6 0.011976780 -0.012016922 0.009776354 3 6 -0.009032671 0.019217960 -0.008033488 4 6 -0.006666597 -0.003064526 0.002207215 5 1 0.000710257 -0.000195929 -0.000346650 6 1 0.000581780 -0.000846686 -0.000440540 7 1 -0.000524931 0.000466748 -0.000348152 8 1 -0.000112030 -0.000330932 -0.000198875 9 6 -0.004624750 -0.004626338 0.004631015 10 1 0.000087814 -0.003265593 -0.002859145 11 6 0.002457669 0.008229462 0.000142433 12 1 0.001666905 -0.001299427 -0.004489716 13 6 -0.000190254 -0.001369309 -0.001672468 14 6 0.001583708 -0.000469068 -0.003118057 15 8 -0.000070995 0.000164534 0.001116422 16 8 0.000228930 0.000678913 0.000739739 17 8 0.000323605 -0.000679186 -0.000969633 18 6 -0.008102027 -0.013488781 0.003552739 19 1 -0.000793489 -0.000380385 -0.000401342 20 1 -0.000782061 -0.000219302 0.002108001 21 6 0.008677196 0.010205616 -0.003792101 22 1 -0.000273618 0.001131899 -0.000383969 23 1 -0.000130534 0.000347569 0.001038044 ------------------------------------------------------------------- Cartesian Forces: Max 0.019217960 RMS 0.004876652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019503384 RMS 0.002517144 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21602 -0.00083 0.00150 0.00373 0.00893 Eigenvalues --- 0.00983 0.01058 0.01261 0.01366 0.01539 Eigenvalues --- 0.01693 0.02011 0.02115 0.02366 0.02484 Eigenvalues --- 0.03301 0.03842 0.03913 0.04481 0.04523 Eigenvalues --- 0.04824 0.04873 0.05080 0.05553 0.06361 Eigenvalues --- 0.07304 0.08265 0.08495 0.08778 0.08951 Eigenvalues --- 0.09142 0.09895 0.10562 0.11276 0.13358 Eigenvalues --- 0.16034 0.16516 0.17754 0.18848 0.21959 Eigenvalues --- 0.23604 0.25891 0.28463 0.31113 0.31356 Eigenvalues --- 0.34015 0.34935 0.35306 0.35483 0.36474 Eigenvalues --- 0.36831 0.38213 0.39343 0.39784 0.40458 Eigenvalues --- 0.41302 0.43088 0.45300 0.50429 0.53110 Eigenvalues --- 0.63320 0.95563 0.97669 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.34434 0.33406 -0.29547 0.28534 -0.26535 R1 D51 R7 R3 R9 1 -0.25601 -0.23857 0.23593 0.20356 0.18993 RFO step: Lambda0=3.450739800D-04 Lambda=-7.41195618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.04284056 RMS(Int)= 0.00194323 Iteration 2 RMS(Cart)= 0.00250641 RMS(Int)= 0.00064073 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00064071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63603 0.00477 0.00000 -0.00741 -0.00684 2.62919 R2 2.08439 0.00037 0.00000 -0.00385 -0.00385 2.08054 R3 4.42815 0.00389 0.00000 0.16344 0.16398 4.59213 R4 2.81326 0.00245 0.00000 0.00696 0.00758 2.82083 R5 2.60856 0.01950 0.00000 0.06224 0.06209 2.67065 R6 2.08471 0.00044 0.00000 -0.00372 -0.00372 2.08099 R7 4.49919 0.00314 0.00000 0.15355 0.15298 4.65217 R8 2.81907 -0.00025 0.00000 -0.00647 -0.00705 2.81202 R9 2.64366 -0.00568 0.00000 0.00305 0.00350 2.64716 R10 2.07807 0.00051 0.00000 -0.00117 -0.00117 2.07690 R11 2.07739 -0.00006 0.00000 0.00090 0.00090 2.07829 R12 2.06073 -0.00007 0.00000 0.00456 0.00448 2.06522 R13 2.65921 0.00758 0.00000 -0.00524 -0.00542 2.65379 R14 2.81036 0.00018 0.00000 0.00141 0.00154 2.81190 R15 2.06214 -0.00001 0.00000 0.00069 0.00022 2.06237 R16 2.81123 0.00099 0.00000 -0.00379 -0.00373 2.80750 R17 2.30647 -0.00040 0.00000 0.00077 0.00077 2.30724 R18 2.66455 0.00064 0.00000 -0.00201 -0.00224 2.66231 R19 2.30664 -0.00015 0.00000 0.00061 0.00061 2.30725 R20 2.66378 0.00067 0.00000 0.00085 0.00057 2.66435 R21 2.12423 -0.00053 0.00000 0.00748 0.00748 2.13171 R22 2.12482 -0.00109 0.00000 -0.00173 -0.00173 2.12309 R23 2.92128 -0.01440 0.00000 -0.10066 -0.10060 2.82068 R24 2.12355 -0.00015 0.00000 0.00848 0.00848 2.13203 R25 2.12397 -0.00034 0.00000 -0.00012 -0.00012 2.12385 A1 2.08836 0.00005 0.00000 0.03105 0.03023 2.11859 A2 1.46188 0.00148 0.00000 -0.04074 -0.04214 1.41974 A3 2.09484 -0.00109 0.00000 -0.01148 -0.01394 2.08089 A4 1.42073 -0.00087 0.00000 0.02082 0.02179 1.44252 A5 2.01743 0.00068 0.00000 0.01619 0.01555 2.03298 A6 2.20993 0.00023 0.00000 -0.04694 -0.04784 2.16209 A7 2.09827 0.00126 0.00000 0.02060 0.02013 2.11840 A8 1.41965 0.00059 0.00000 0.01096 0.01071 1.43036 A9 2.09533 -0.00182 0.00000 -0.01172 -0.01247 2.08286 A10 1.45597 -0.00096 0.00000 -0.06020 -0.06005 1.39592 A11 2.01264 0.00026 0.00000 0.01715 0.01629 2.02892 A12 2.21028 0.00167 0.00000 -0.00521 -0.00451 2.20576 A13 2.06476 -0.00239 0.00000 -0.00564 -0.00569 2.05907 A14 2.10736 0.00180 0.00000 0.00216 0.00208 2.10944 A15 2.09976 0.00063 0.00000 0.00137 0.00137 2.10112 A16 2.06037 -0.00049 0.00000 0.00821 0.00887 2.06925 A17 2.10695 0.00045 0.00000 -0.00031 -0.00067 2.10629 A18 2.10450 0.00012 0.00000 -0.01078 -0.01125 2.09326 A19 2.18763 0.00178 0.00000 -0.02151 -0.02182 2.16581 A20 2.12310 -0.00130 0.00000 -0.00200 -0.00283 2.12027 A21 1.87028 -0.00082 0.00000 -0.00467 -0.00563 1.86465 A22 1.11892 0.00099 0.00000 -0.04585 -0.04627 1.07265 A23 2.19355 0.00314 0.00000 -0.03468 -0.03507 2.15848 A24 1.86604 -0.00089 0.00000 0.00875 0.00818 1.87422 A25 2.11706 -0.00262 0.00000 0.01913 0.02012 2.13718 A26 1.13773 0.00085 0.00000 0.00089 0.00034 1.13807 A27 2.35316 0.00024 0.00000 0.00008 0.00044 2.35360 A28 1.90088 0.00031 0.00000 0.00329 0.00175 1.90263 A29 2.02905 -0.00055 0.00000 -0.00279 -0.00243 2.02662 A30 2.35189 0.00035 0.00000 0.00514 0.00543 2.35732 A31 1.90345 -0.00001 0.00000 -0.00371 -0.00543 1.89801 A32 2.02758 -0.00032 0.00000 -0.00033 -0.00003 2.02755 A33 1.88219 0.00145 0.00000 0.00380 0.00135 1.88355 A34 1.89416 -0.00201 0.00000 -0.04195 -0.04184 1.85232 A35 1.91612 0.00042 0.00000 0.00751 0.00580 1.92192 A36 1.96127 0.00437 0.00000 0.04818 0.04935 2.01063 A37 1.86178 0.00058 0.00000 -0.00643 -0.00627 1.85551 A38 1.90733 -0.00060 0.00000 -0.01650 -0.01658 1.89075 A39 1.92030 -0.00295 0.00000 0.00550 0.00440 1.92470 A40 1.98238 0.00050 0.00000 0.00419 0.00398 1.98637 A41 1.88589 -0.00030 0.00000 -0.02961 -0.03018 1.85571 A42 1.91918 0.00045 0.00000 0.00469 0.00430 1.92348 A43 1.90970 -0.00039 0.00000 -0.02220 -0.02258 1.88712 A44 1.90442 -0.00040 0.00000 0.03515 0.03498 1.93941 A45 1.85811 0.00012 0.00000 0.00707 0.00736 1.86547 D1 2.96685 0.00119 0.00000 -0.03673 -0.03739 2.92946 D2 -0.01429 0.00064 0.00000 -0.01557 -0.01624 -0.03052 D3 1.63360 0.00133 0.00000 -0.02853 -0.02799 1.60561 D4 -1.34754 0.00078 0.00000 -0.00738 -0.00683 -1.35437 D5 -0.61857 0.00044 0.00000 0.05830 0.05786 -0.56072 D6 2.68347 -0.00011 0.00000 0.07945 0.07901 2.76249 D7 -1.91372 -0.00118 0.00000 -0.03435 -0.03538 -1.94910 D8 2.25193 -0.00107 0.00000 -0.07183 -0.07196 2.17996 D9 0.23453 -0.00131 0.00000 -0.09905 -0.09766 0.13687 D10 -1.51878 0.00115 0.00000 -0.03448 -0.03384 -1.55262 D11 2.73565 0.00136 0.00000 -0.00716 -0.00639 2.72926 D12 0.59250 0.00182 0.00000 -0.05303 -0.05311 0.53940 D13 1.19624 0.00030 0.00000 0.06086 0.06091 1.25715 D14 -0.83251 0.00051 0.00000 0.08817 0.08836 -0.74416 D15 -2.97566 0.00096 0.00000 0.04230 0.04164 -2.93402 D16 2.91700 -0.00021 0.00000 0.07496 0.07401 2.99100 D17 0.88824 0.00000 0.00000 0.10228 0.10146 0.98970 D18 -1.25490 0.00045 0.00000 0.05641 0.05474 -1.20016 D19 -2.97682 -0.00028 0.00000 0.05854 0.05900 -2.91782 D20 0.00427 0.00000 0.00000 0.04378 0.04402 0.04829 D21 -1.63075 -0.00142 0.00000 -0.01230 -0.01260 -1.64336 D22 1.35033 -0.00114 0.00000 -0.02706 -0.02758 1.32275 D23 0.59522 0.00046 0.00000 -0.01471 -0.01458 0.58064 D24 -2.70688 0.00074 0.00000 -0.02946 -0.02956 -2.73644 D25 1.97364 -0.00138 0.00000 -0.00558 -0.00626 1.96738 D26 -2.18004 0.00003 0.00000 0.02841 0.02814 -2.15191 D27 -0.14174 0.00003 0.00000 0.00227 0.00256 -0.13918 D28 -0.56266 -0.00059 0.00000 0.00137 0.00173 -0.56094 D29 1.55946 -0.00097 0.00000 -0.04522 -0.04491 1.51455 D30 -2.70234 -0.00075 0.00000 -0.05088 -0.05069 -2.75303 D31 2.98921 -0.00015 0.00000 -0.06971 -0.06955 2.91966 D32 -1.17185 -0.00053 0.00000 -0.11630 -0.11618 -1.28803 D33 0.84953 -0.00032 0.00000 -0.12197 -0.12196 0.72757 D34 1.22332 -0.00008 0.00000 0.00300 0.00288 1.22620 D35 -2.93774 -0.00046 0.00000 -0.04358 -0.04375 -2.98149 D36 -0.91636 -0.00025 0.00000 -0.04925 -0.04953 -0.96589 D37 0.00528 -0.00003 0.00000 -0.00915 -0.00962 -0.00434 D38 2.98665 0.00056 0.00000 -0.02927 -0.02962 2.95703 D39 -2.97653 -0.00043 0.00000 0.00547 0.00521 -2.97132 D40 0.00484 0.00016 0.00000 -0.01466 -0.01479 -0.00995 D41 -1.92525 0.00131 0.00000 -0.02173 -0.02038 -1.94563 D42 1.74819 0.00239 0.00000 0.04791 0.04906 1.79725 D43 -0.01759 -0.00042 0.00000 0.05345 0.05387 0.03628 D44 -2.67893 0.00133 0.00000 0.05985 0.05962 -2.61931 D45 2.65518 -0.00162 0.00000 -0.00639 -0.00557 2.64961 D46 -0.00615 0.00013 0.00000 0.00001 0.00017 -0.00598 D47 -0.39068 -0.00062 0.00000 -0.17926 -0.17940 -0.57008 D48 2.73439 -0.00050 0.00000 -0.13208 -0.13252 2.60187 D49 -3.08452 -0.00047 0.00000 -0.11578 -0.11568 3.08299 D50 0.04055 -0.00035 0.00000 -0.06860 -0.06879 -0.02825 D51 1.92692 -0.00210 0.00000 0.01990 0.02043 1.94735 D52 -1.75836 -0.00333 0.00000 0.00705 0.00759 -1.75078 D53 3.08466 0.00071 0.00000 0.12351 0.12354 -3.07499 D54 -0.03019 0.00014 0.00000 0.06877 0.06845 0.03826 D55 0.39777 0.00047 0.00000 0.14738 0.14758 0.54534 D56 -2.71708 -0.00010 0.00000 0.09264 0.09250 -2.62459 D57 -0.05931 0.00035 0.00000 0.11129 0.11154 0.05223 D58 3.06921 0.00046 0.00000 0.14862 0.14858 -3.06539 D59 0.05556 -0.00029 0.00000 -0.11169 -0.11136 -0.05580 D60 -3.06487 -0.00076 0.00000 -0.15511 -0.15482 3.06349 D61 -0.01765 0.00024 0.00000 0.03101 0.03074 0.01309 D62 -2.12644 0.00057 0.00000 0.08208 0.08205 -2.04439 D63 2.13015 0.00087 0.00000 0.06624 0.06656 2.19672 D64 2.08606 0.00013 0.00000 -0.00192 -0.00223 2.08383 D65 -0.02274 0.00046 0.00000 0.04915 0.04908 0.02635 D66 -2.04933 0.00076 0.00000 0.03331 0.03360 -2.01573 D67 -2.15844 -0.00121 0.00000 -0.01619 -0.01690 -2.17534 D68 2.01595 -0.00088 0.00000 0.03488 0.03441 2.05037 D69 -0.01064 -0.00058 0.00000 0.01904 0.01893 0.00829 Item Value Threshold Converged? Maximum Force 0.019503 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.231608 0.001800 NO RMS Displacement 0.043185 0.001200 NO Predicted change in Energy=-4.734935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134272 5.798964 -2.122843 2 6 0 -4.407503 3.523530 -1.317254 3 6 0 -5.173267 4.549519 -1.915776 4 6 0 -4.507662 5.711331 -2.327423 5 1 0 -2.533220 6.590094 -2.597183 6 1 0 -4.821351 2.514724 -1.163288 7 1 0 -6.220186 4.377414 -2.202561 8 1 0 -5.030857 6.452523 -2.949051 9 6 0 -3.427129 3.034621 -3.183746 10 1 0 -4.360512 2.683595 -3.630882 11 6 0 -2.747714 4.194927 -3.588990 12 1 0 -3.110967 4.868100 -4.367416 13 6 0 -2.396486 2.082502 -2.688398 14 6 0 -1.300198 3.971565 -3.339974 15 8 0 -0.290070 4.648880 -3.447661 16 8 0 -2.422738 0.972040 -2.181565 17 8 0 -1.122955 2.666184 -2.837561 18 6 0 -2.529682 5.124852 -0.936143 19 1 0 -2.565174 5.877271 -0.096434 20 1 0 -1.442510 4.912993 -1.124292 21 6 0 -3.227849 3.884971 -0.485332 22 1 0 -3.618044 4.061680 0.558414 23 1 0 -2.515116 3.018079 -0.424950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729045 0.000000 3 C 2.400310 1.413249 0.000000 4 C 1.391305 2.411835 1.400818 0.000000 5 H 1.100976 3.815097 3.405599 2.177938 0.000000 6 H 3.814868 1.101212 2.197834 3.416418 4.888787 7 H 3.398532 2.190594 1.099048 2.174319 4.318031 8 H 2.169515 3.410327 2.170107 1.099782 2.526050 9 C 2.975377 2.164245 2.636600 3.010917 3.712750 10 H 3.671971 2.461823 2.661546 3.299674 4.434891 11 C 2.207249 2.892483 2.967943 2.643568 2.601252 12 H 2.430053 3.576641 3.219489 2.612157 2.536292 13 C 3.830962 2.828567 3.793894 4.213760 4.510588 14 C 2.860878 3.734632 4.166897 3.786802 2.988105 15 O 3.341754 4.770566 5.118804 4.491305 3.085992 16 O 4.879438 3.346106 4.520442 5.179678 5.634489 17 O 3.790848 3.719493 4.560883 4.581419 4.176565 18 C 1.492720 2.497136 2.877365 2.488378 2.214949 19 H 2.106262 3.228726 3.446024 2.962787 2.600554 20 H 2.155019 3.280095 3.831071 3.388218 2.484295 21 C 2.520628 1.488058 2.504484 2.892544 3.501444 22 H 3.231305 2.104990 2.962823 3.441050 4.186587 23 H 3.316552 2.152398 3.410811 3.852694 4.180695 6 7 8 9 10 6 H 0.000000 7 H 2.550773 0.000000 8 H 4.328869 2.505559 0.000000 9 C 2.509263 3.250689 3.782735 0.000000 10 H 2.515931 2.892665 3.888326 1.092865 0.000000 11 C 3.606534 3.743467 3.273989 1.404328 2.210655 12 H 4.327844 3.820289 2.864984 2.205148 2.622196 13 C 2.897024 4.485905 5.109299 1.487994 2.259864 14 C 4.388493 5.066034 4.497309 2.329400 3.333019 15 O 5.505043 6.065496 5.096744 3.537883 4.523761 16 O 3.028218 5.100747 6.117762 2.503479 2.963934 17 O 4.062544 5.414175 5.442471 2.358983 3.333381 18 C 3.480821 3.972694 3.474247 3.197842 4.071031 19 H 4.187510 4.477104 3.814176 4.284288 5.090690 20 H 4.143644 4.927037 4.310004 3.421745 4.446115 21 C 2.208269 3.485033 3.989119 2.836237 3.552564 22 H 2.608693 3.807074 4.473755 3.885236 4.472200 23 H 2.473303 4.328422 4.949288 2.905683 3.714211 11 12 13 14 15 11 C 0.000000 12 H 1.091358 0.000000 13 C 2.323094 3.330037 0.000000 14 C 1.485666 2.266781 2.279245 0.000000 15 O 2.503210 2.975141 3.405843 1.220946 0.000000 16 O 3.531777 4.520054 1.220940 3.405754 4.435135 17 O 2.354048 3.337825 1.408834 1.409912 2.235397 18 C 2.819556 3.489620 3.513408 2.936002 3.398549 19 H 3.880922 4.422398 4.598588 3.968934 4.232702 20 H 2.879916 3.647412 3.371673 2.411594 2.606898 21 C 3.155835 4.006342 2.965394 3.445623 4.241402 22 H 4.239834 5.017095 3.993888 4.536294 5.241074 23 H 3.383818 4.395527 2.452055 3.298868 4.092325 16 17 18 19 20 16 O 0.000000 17 O 2.233806 0.000000 18 C 4.336861 3.411645 0.000000 19 H 5.331918 4.461486 1.128054 0.000000 20 H 4.196401 2.843511 1.123489 1.801860 0.000000 21 C 3.465628 3.383637 1.492639 2.135331 2.156974 22 H 4.299083 4.439091 2.132737 2.198575 2.879095 23 H 2.698241 2.807603 2.167954 2.878439 2.286977 21 22 23 21 C 0.000000 22 H 1.128222 0.000000 23 H 1.123893 1.809022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.460857 1.323190 0.112907 2 6 0 -1.290567 -1.399794 0.176506 3 6 0 -2.269882 -0.803977 -0.650065 4 6 0 -2.345392 0.594563 -0.676037 5 1 0 -1.340911 2.410196 -0.014290 6 1 0 -1.038653 -2.468162 0.088203 7 1 0 -2.838335 -1.404926 -1.373686 8 1 0 -2.969170 1.096582 -1.429959 9 6 0 0.328211 -0.726136 -1.092234 10 1 0 0.002317 -1.363292 -1.918176 11 6 0 0.261609 0.676539 -1.106479 12 1 0 -0.153323 1.254231 -1.934226 13 6 0 1.490528 -1.093781 -0.239015 14 6 0 1.372222 1.182303 -0.259164 15 8 0 1.739719 2.284240 0.116856 16 8 0 1.971504 -2.144673 0.154661 17 8 0 2.120207 0.083469 0.210874 18 6 0 -1.002216 0.750536 1.412880 19 1 0 -1.753194 1.085339 2.185178 20 1 0 -0.019199 1.205934 1.710399 21 6 0 -0.916496 -0.739009 1.456252 22 1 0 -1.648259 -1.110262 2.230577 23 1 0 0.104334 -1.076533 1.783543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226299 0.8802015 0.6755590 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5888219176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.003079 0.003219 -0.013264 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480291735267E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 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 -0.002344566 -0.006912240 0.002327908 2 6 -0.012243329 0.013949838 -0.013283081 3 6 0.012952703 -0.014083100 0.009027995 4 6 -0.000305433 -0.002635330 0.000059736 5 1 -0.000278253 -0.000183714 0.000366077 6 1 -0.002209367 0.001500019 0.001439322 7 1 0.000723074 -0.000413849 0.000649549 8 1 -0.000217754 0.000334138 0.000514006 9 6 0.000395332 -0.000659241 -0.001805312 10 1 -0.001049506 -0.001735817 0.003212111 11 6 0.000346448 0.002491288 -0.005602272 12 1 0.003025360 0.002738271 -0.000417547 13 6 -0.000863993 -0.002089808 0.002909709 14 6 0.000054519 0.002088211 -0.000267664 15 8 -0.000310875 -0.001265833 -0.001408741 16 8 0.000154673 0.000169906 -0.001843924 17 8 0.000649676 0.000333634 0.002060544 18 6 0.011029131 0.021105821 -0.005195738 19 1 0.001854646 0.001471863 0.000284941 20 1 0.001291794 0.000686286 -0.000506417 21 6 -0.013244541 -0.013964142 0.005903670 22 1 0.000335741 -0.002744084 0.001537641 23 1 0.000254520 -0.000182116 0.000037487 ------------------------------------------------------------------- Cartesian Forces: Max 0.021105821 RMS 0.005602244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021176787 RMS 0.002894886 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21547 -0.00267 0.00169 0.00476 0.00896 Eigenvalues --- 0.01022 0.01093 0.01267 0.01427 0.01535 Eigenvalues --- 0.01707 0.02013 0.02292 0.02391 0.02661 Eigenvalues --- 0.03293 0.03828 0.03923 0.04469 0.04517 Eigenvalues --- 0.04817 0.04918 0.05188 0.05592 0.06384 Eigenvalues --- 0.07291 0.08090 0.08453 0.08759 0.08927 Eigenvalues --- 0.09117 0.09822 0.10515 0.11259 0.13339 Eigenvalues --- 0.16052 0.16482 0.17655 0.18728 0.22562 Eigenvalues --- 0.23585 0.25957 0.28942 0.31101 0.32301 Eigenvalues --- 0.33853 0.35010 0.35348 0.35445 0.36623 Eigenvalues --- 0.36950 0.38178 0.39329 0.39788 0.40410 Eigenvalues --- 0.41193 0.43561 0.45276 0.50469 0.53087 Eigenvalues --- 0.63253 0.95551 0.97662 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.33804 0.33512 -0.28927 0.27687 -0.26625 R1 R7 D51 R3 R9 1 -0.25455 0.25195 -0.22840 0.22195 0.19043 RFO step: Lambda0=2.700759453D-04 Lambda=-7.53638664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.09020557 RMS(Int)= 0.00340748 Iteration 2 RMS(Cart)= 0.00427623 RMS(Int)= 0.00113686 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00113682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 -0.00016 0.00000 0.00733 0.00713 2.63632 R2 2.08054 -0.00044 0.00000 0.00104 0.00104 2.08159 R3 4.59213 0.00282 0.00000 0.17704 0.17878 4.77091 R4 2.82083 -0.00309 0.00000 -0.01253 -0.01177 2.80906 R5 2.67065 -0.02118 0.00000 -0.06002 -0.06115 2.60951 R6 2.08099 -0.00034 0.00000 0.00186 0.00186 2.08285 R7 4.65217 -0.00067 0.00000 0.00130 -0.00046 4.65171 R8 2.81202 0.00120 0.00000 -0.00447 -0.00524 2.80678 R9 2.64716 0.00012 0.00000 -0.00749 -0.00890 2.63826 R10 2.07690 -0.00079 0.00000 0.00096 0.00096 2.07786 R11 2.07829 0.00004 0.00000 0.00027 0.00027 2.07855 R12 2.06522 0.00129 0.00000 0.00507 0.00651 2.07173 R13 2.65379 0.00384 0.00000 0.02429 0.02618 2.67997 R14 2.81190 0.00072 0.00000 -0.00548 -0.00580 2.80610 R15 2.06237 -0.00249 0.00000 0.00731 0.00748 2.06985 R16 2.80750 -0.00023 0.00000 0.01134 0.01191 2.81941 R17 2.30724 -0.00092 0.00000 0.00052 0.00052 2.30776 R18 2.66231 0.00121 0.00000 -0.00378 -0.00433 2.65798 R19 2.30725 -0.00084 0.00000 -0.00054 -0.00054 2.30671 R20 2.66435 0.00168 0.00000 -0.00672 -0.00694 2.65741 R21 2.13171 0.00114 0.00000 0.00047 0.00047 2.13218 R22 2.12309 0.00121 0.00000 -0.00107 -0.00107 2.12202 R23 2.82068 0.02065 0.00000 0.08241 0.08241 2.90309 R24 2.13203 0.00088 0.00000 -0.00005 -0.00005 2.13198 R25 2.12385 0.00030 0.00000 -0.00225 -0.00225 2.12160 A1 2.11859 0.00136 0.00000 -0.00221 -0.00353 2.11506 A2 1.41974 -0.00115 0.00000 0.00155 0.00058 1.42033 A3 2.08089 -0.00066 0.00000 0.01826 0.01808 2.09897 A4 1.44252 -0.00178 0.00000 -0.07682 -0.07498 1.36753 A5 2.03298 -0.00104 0.00000 -0.01383 -0.01238 2.02060 A6 2.16209 0.00472 0.00000 0.07069 0.06825 2.23034 A7 2.11840 -0.00080 0.00000 0.01218 0.01148 2.12988 A8 1.43036 -0.00022 0.00000 0.02988 0.02831 1.45867 A9 2.08286 0.00084 0.00000 0.01474 0.01604 2.09890 A10 1.39592 0.00052 0.00000 -0.03195 -0.03133 1.36459 A11 2.02892 -0.00039 0.00000 -0.01215 -0.01372 2.01521 A12 2.20576 0.00033 0.00000 -0.03794 -0.03846 2.16730 A13 2.05907 0.00388 0.00000 0.00139 0.00065 2.05972 A14 2.10944 -0.00254 0.00000 0.00140 0.00180 2.11124 A15 2.10112 -0.00134 0.00000 -0.00306 -0.00285 2.09828 A16 2.06925 0.00175 0.00000 -0.00226 -0.00215 2.06709 A17 2.10629 -0.00079 0.00000 -0.00001 -0.00015 2.10614 A18 2.09326 -0.00096 0.00000 -0.00066 -0.00086 2.09240 A19 2.16581 -0.00067 0.00000 0.02022 0.02307 2.18888 A20 2.12027 0.00039 0.00000 -0.03371 -0.03615 2.08412 A21 1.86465 0.00052 0.00000 0.00513 0.00444 1.86909 A22 1.07265 0.00380 0.00000 0.06219 0.06089 1.13355 A23 2.15848 0.00053 0.00000 0.04343 0.04083 2.19931 A24 1.87422 -0.00059 0.00000 -0.01879 -0.02034 1.85388 A25 2.13718 0.00038 0.00000 -0.06676 -0.06638 2.07080 A26 1.13807 0.00025 0.00000 -0.11411 -0.11302 1.02505 A27 2.35360 0.00050 0.00000 0.00276 0.00318 2.35678 A28 1.90263 -0.00090 0.00000 0.00068 -0.00065 1.90198 A29 2.02662 0.00042 0.00000 -0.00430 -0.00388 2.02274 A30 2.35732 0.00035 0.00000 -0.00572 -0.00592 2.35140 A31 1.89801 0.00007 0.00000 0.00917 0.00915 1.90717 A32 2.02755 -0.00042 0.00000 -0.00419 -0.00451 2.02304 A33 1.88355 0.00093 0.00000 -0.00153 -0.00326 1.88029 A34 1.85232 0.00209 0.00000 0.03237 0.03271 1.88503 A35 1.92192 0.00070 0.00000 0.00648 0.00593 1.92786 A36 2.01063 -0.00607 0.00000 -0.04170 -0.04131 1.96932 A37 1.85551 -0.00153 0.00000 -0.01536 -0.01546 1.84006 A38 1.89075 0.00138 0.00000 -0.00729 -0.00700 1.88375 A39 1.92470 0.00365 0.00000 0.02671 0.02670 1.95140 A40 1.98637 -0.00047 0.00000 -0.00151 -0.00301 1.98336 A41 1.85571 -0.00048 0.00000 0.00821 0.00798 1.86369 A42 1.92348 0.00043 0.00000 0.00799 0.00913 1.93260 A43 1.88712 0.00136 0.00000 -0.00601 -0.00485 1.88227 A44 1.93941 0.00000 0.00000 -0.00209 -0.00237 1.93704 A45 1.86547 -0.00087 0.00000 -0.00692 -0.00719 1.85828 D1 2.92946 -0.00103 0.00000 -0.03881 -0.03890 2.89056 D2 -0.03052 -0.00097 0.00000 -0.02044 -0.02009 -0.05061 D3 1.60561 0.00231 0.00000 0.05256 0.05090 1.65651 D4 -1.35437 0.00238 0.00000 0.07094 0.06972 -1.28466 D5 -0.56072 -0.00239 0.00000 -0.03407 -0.03394 -0.59466 D6 2.76249 -0.00233 0.00000 -0.01569 -0.01512 2.74736 D7 -1.94910 0.00264 0.00000 -0.02549 -0.02690 -1.97600 D8 2.17996 0.00046 0.00000 -0.04333 -0.04517 2.13479 D9 0.13687 0.00202 0.00000 0.01240 0.01350 0.15037 D10 -1.55262 -0.00043 0.00000 0.00485 0.00557 -1.54704 D11 2.72926 -0.00009 0.00000 0.00234 0.00287 2.73213 D12 0.53940 -0.00087 0.00000 -0.00657 -0.00575 0.53365 D13 1.25715 -0.00125 0.00000 0.01126 0.01161 1.26876 D14 -0.74416 -0.00092 0.00000 0.00875 0.00891 -0.73525 D15 -2.93402 -0.00169 0.00000 -0.00016 0.00029 -2.93373 D16 2.99100 -0.00154 0.00000 -0.05969 -0.06061 2.93039 D17 0.98970 -0.00121 0.00000 -0.06220 -0.06331 0.92638 D18 -1.20016 -0.00199 0.00000 -0.07110 -0.07194 -1.27210 D19 -2.91782 -0.00015 0.00000 0.04597 0.04722 -2.87060 D20 0.04829 -0.00023 0.00000 0.04393 0.04437 0.09266 D21 -1.64336 0.00060 0.00000 0.02332 0.02468 -1.61868 D22 1.32275 0.00052 0.00000 0.02128 0.02184 1.34459 D23 0.58064 0.00107 0.00000 0.00039 0.00103 0.58167 D24 -2.73644 0.00099 0.00000 -0.00165 -0.00182 -2.73825 D25 1.96738 -0.00124 0.00000 -0.10432 -0.10418 1.86320 D26 -2.15191 -0.00217 0.00000 -0.09141 -0.09216 -2.24407 D27 -0.13918 -0.00223 0.00000 -0.13580 -0.13467 -0.27385 D28 -0.56094 -0.00054 0.00000 -0.02764 -0.02772 -0.58865 D29 1.51455 0.00055 0.00000 -0.03048 -0.03015 1.48440 D30 -2.75303 -0.00052 0.00000 -0.03013 -0.02959 -2.78262 D31 2.91966 0.00072 0.00000 -0.07548 -0.07559 2.84407 D32 -1.28803 0.00181 0.00000 -0.07832 -0.07802 -1.36606 D33 0.72757 0.00073 0.00000 -0.07797 -0.07746 0.65011 D34 1.22620 0.00013 0.00000 0.00048 -0.00217 1.22403 D35 -2.98149 0.00122 0.00000 -0.00236 -0.00460 -2.98610 D36 -0.96589 0.00014 0.00000 -0.00201 -0.00404 -0.96993 D37 -0.00434 0.00013 0.00000 0.02569 0.02558 0.02124 D38 2.95703 0.00008 0.00000 0.00752 0.00700 2.96403 D39 -2.97132 0.00034 0.00000 0.02726 0.02792 -2.94340 D40 -0.00995 0.00030 0.00000 0.00910 0.00934 -0.00061 D41 -1.94563 0.00114 0.00000 -0.02360 -0.02178 -1.96741 D42 1.79725 0.00047 0.00000 -0.00730 -0.00462 1.79263 D43 0.03628 0.00033 0.00000 -0.04515 -0.04518 -0.00890 D44 -2.61931 -0.00036 0.00000 0.06077 0.06284 -2.55647 D45 2.64961 0.00095 0.00000 -0.07196 -0.07360 2.57601 D46 -0.00598 0.00026 0.00000 0.03396 0.03441 0.02843 D47 -0.57008 0.00103 0.00000 -0.12713 -0.12665 -0.69672 D48 2.60187 0.00030 0.00000 -0.08957 -0.08945 2.51243 D49 3.08299 0.00082 0.00000 -0.12061 -0.12105 2.96194 D50 -0.02825 0.00009 0.00000 -0.08305 -0.08385 -0.11210 D51 1.94735 -0.00266 0.00000 0.01851 0.02143 1.96878 D52 -1.75078 -0.00211 0.00000 -0.08348 -0.08112 -1.83189 D53 -3.07499 -0.00074 0.00000 0.06130 0.06254 -3.01246 D54 0.03826 -0.00053 0.00000 0.02581 0.02575 0.06401 D55 0.54534 -0.00148 0.00000 0.12832 0.12585 0.67119 D56 -2.62459 -0.00127 0.00000 0.09282 0.08906 -2.53553 D57 0.05223 -0.00040 0.00000 0.09923 0.09977 0.15199 D58 -3.06539 -0.00099 0.00000 0.12877 0.12885 -2.93654 D59 -0.05580 0.00053 0.00000 -0.07819 -0.07860 -0.13440 D60 3.06349 0.00070 0.00000 -0.10620 -0.10774 2.95576 D61 0.01309 -0.00064 0.00000 0.02515 0.02375 0.03684 D62 -2.04439 -0.00067 0.00000 0.01986 0.01886 -2.02553 D63 2.19672 -0.00043 0.00000 0.03302 0.03174 2.22846 D64 2.08383 -0.00084 0.00000 0.03471 0.03445 2.11828 D65 0.02635 -0.00086 0.00000 0.02942 0.02956 0.05590 D66 -2.01573 -0.00063 0.00000 0.04258 0.04244 -1.97329 D67 -2.17534 0.00012 0.00000 0.02677 0.02641 -2.14893 D68 2.05037 0.00009 0.00000 0.02148 0.02152 2.07188 D69 0.00829 0.00033 0.00000 0.03464 0.03439 0.04268 Item Value Threshold Converged? Maximum Force 0.021177 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.304233 0.001800 NO RMS Displacement 0.089288 0.001200 NO Predicted change in Energy=-4.302773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106513 5.721819 -2.100942 2 6 0 -4.489175 3.540144 -1.283727 3 6 0 -5.192212 4.555485 -1.901532 4 6 0 -4.485085 5.687092 -2.312087 5 1 0 -2.470968 6.467350 -2.604562 6 1 0 -4.910406 2.529282 -1.159000 7 1 0 -6.236176 4.411226 -2.215145 8 1 0 -4.973803 6.436522 -2.951884 9 6 0 -3.395733 3.066862 -3.169507 10 1 0 -4.323081 2.639476 -3.568588 11 6 0 -2.759894 4.241137 -3.647025 12 1 0 -3.104096 4.867835 -4.476779 13 6 0 -2.326683 2.160207 -2.679497 14 6 0 -1.294174 4.019401 -3.478284 15 8 0 -0.299575 4.714946 -3.608654 16 8 0 -2.301812 1.119465 -2.041063 17 8 0 -1.074316 2.717061 -2.995490 18 6 0 -2.516074 5.074893 -0.899889 19 1 0 -2.507591 5.832880 -0.064159 20 1 0 -1.437980 4.818937 -1.081983 21 6 0 -3.319694 3.855150 -0.423987 22 1 0 -3.723795 4.086835 0.603558 23 1 0 -2.656624 2.956358 -0.310083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709115 0.000000 3 C 2.397966 1.380892 0.000000 4 C 1.395081 2.380532 1.396108 0.000000 5 H 1.101529 3.792928 3.399213 2.179682 0.000000 6 H 3.785972 1.102195 2.176297 3.388551 4.852719 7 H 3.394921 2.162947 1.099557 2.168767 4.307677 8 H 2.172941 3.377369 2.165465 1.099922 2.527007 9 C 2.876505 2.230645 2.655390 2.964366 3.568987 10 H 3.624205 2.461581 2.684316 3.300455 4.360308 11 C 2.168626 3.011143 3.010271 2.617084 2.475122 12 H 2.524657 3.725157 3.330118 2.695218 2.542537 13 C 3.691604 2.920406 3.814950 4.151218 4.310210 14 C 2.842511 3.905611 4.238895 3.784590 2.853189 15 O 3.341541 4.933376 5.184360 4.488279 2.965479 16 O 4.672557 3.349298 4.492228 5.069847 5.380150 17 O 3.736123 3.907539 4.640432 4.574000 4.020961 18 C 1.486492 2.529014 2.904270 2.499219 2.201562 19 H 2.125918 3.266598 3.494977 2.997485 2.618690 20 H 2.153480 3.314484 3.851665 3.398779 2.470339 21 C 2.518348 1.485283 2.485947 2.877337 3.506969 22 H 3.220020 2.108677 2.941319 3.411946 4.186700 23 H 3.325260 2.155697 3.393984 3.848143 4.198353 6 7 8 9 10 6 H 0.000000 7 H 2.532751 0.000000 8 H 4.299416 2.497637 0.000000 9 C 2.573979 3.284241 3.727234 0.000000 10 H 2.482581 2.937829 3.901450 1.096312 0.000000 11 C 3.707482 3.763475 3.194421 1.418180 2.239425 12 H 4.442887 3.890168 2.877826 2.244441 2.697466 13 C 3.020555 4.535069 5.036696 1.484925 2.237362 14 C 4.547160 5.115900 4.433873 2.327922 3.329658 15 O 5.660185 6.105518 5.024299 3.534858 4.527448 16 O 3.093603 5.132759 6.019985 2.502479 2.954538 17 O 4.257175 5.488527 5.389090 2.354064 3.299839 18 C 3.504297 4.001189 3.479245 3.155496 4.039614 19 H 4.229179 4.533231 3.845197 4.252392 5.076894 20 H 4.160071 4.947016 4.314528 3.355640 4.388287 21 C 2.197393 3.467468 3.973640 2.857457 3.517550 22 H 2.634507 3.789773 4.441252 3.922243 4.456544 23 H 2.445933 4.308027 4.945702 2.955469 3.673601 11 12 13 14 15 11 C 0.000000 12 H 1.095316 0.000000 13 C 2.335391 3.341533 0.000000 14 C 1.491970 2.234424 2.271725 0.000000 15 O 2.505821 2.939788 3.391045 1.220658 0.000000 16 O 3.540309 4.541657 1.221213 3.389774 4.403837 17 O 2.363996 3.307575 1.406542 1.406242 2.228843 18 C 2.881206 3.630810 3.420273 3.042239 3.518499 19 H 3.928642 4.556132 4.512344 4.051831 4.323026 20 H 2.942915 3.781927 3.226559 2.530256 2.773238 21 C 3.293985 4.182958 2.991025 3.668574 4.472413 22 H 4.361234 5.177239 4.054906 4.750687 5.464662 23 H 3.577220 4.606010 2.521277 3.608854 4.419150 16 17 18 19 20 16 O 0.000000 17 O 2.229347 0.000000 18 C 4.122329 3.468369 0.000000 19 H 5.115347 4.511686 1.128300 0.000000 20 H 3.918179 2.865596 1.122924 1.791121 0.000000 21 C 3.336913 3.598555 1.536249 2.168041 2.214203 22 H 4.221532 4.674308 2.166841 2.230173 2.932912 23 H 2.548795 3.126079 2.203592 2.890860 2.355870 21 22 23 21 C 0.000000 22 H 1.128195 0.000000 23 H 1.122704 1.803211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.199440 1.420756 0.262028 2 6 0 -1.579988 -1.248857 0.001929 3 6 0 -2.371519 -0.407543 -0.754728 4 6 0 -2.187292 0.969125 -0.613430 5 1 0 -0.852596 2.466028 0.240314 6 1 0 -1.483439 -2.322834 -0.226296 7 1 0 -3.003414 -0.801216 -1.563898 8 1 0 -2.675457 1.662182 -1.314284 9 6 0 0.247449 -0.642789 -1.124541 10 1 0 -0.125046 -1.213422 -1.983333 11 6 0 0.381608 0.768018 -1.071073 12 1 0 0.140110 1.468889 -1.877408 13 6 0 1.326519 -1.216070 -0.280765 14 6 0 1.576086 1.041082 -0.219818 15 8 0 2.083009 2.046313 0.251930 16 8 0 1.587080 -2.328343 0.150880 17 8 0 2.175268 -0.178000 0.143963 18 6 0 -0.900139 0.666219 1.507320 19 1 0 -1.580269 1.051923 2.320780 20 1 0 0.142715 0.888174 1.859668 21 6 0 -1.144501 -0.843577 1.362872 22 1 0 -1.976672 -1.128299 2.069447 23 1 0 -0.241486 -1.429362 1.682067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243707 0.8665169 0.6717052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5033411623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996610 -0.042979 0.007182 0.069791 Ang= -9.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462398274741E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 -0.002157093 0.002165807 -0.004453876 2 6 0.007602805 -0.009567832 0.000896953 3 6 -0.005927975 0.001158352 -0.001915230 4 6 0.006315805 0.005993529 -0.002736108 5 1 -0.001059613 0.003427922 0.001651786 6 1 -0.002265168 0.001183001 0.001004267 7 1 -0.000441393 0.000201516 -0.000159136 8 1 0.000287714 0.000644817 0.000489004 9 6 0.001263011 0.004685285 -0.012033946 10 1 0.000346020 0.002870217 0.003891947 11 6 -0.002244070 -0.017100922 0.001328213 12 1 -0.002285581 0.002181844 0.005628647 13 6 -0.002526912 -0.000392308 0.004856711 14 6 0.000314235 0.005187617 0.004616868 15 8 0.000015807 -0.000331405 -0.003494832 16 8 -0.000428633 -0.002022317 -0.003211738 17 8 0.003444952 0.001158146 0.003644486 18 6 -0.005385952 -0.006093304 0.003974025 19 1 -0.000420310 0.000262770 -0.001777124 20 1 -0.001324896 -0.003189497 -0.001148685 21 6 0.005632154 0.007949239 0.000696910 22 1 0.000546337 -0.001213448 -0.000165252 23 1 0.000698758 0.000840972 -0.001583891 ------------------------------------------------------------------- Cartesian Forces: Max 0.017100922 RMS 0.004154677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008820934 RMS 0.002116487 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21461 -0.00047 0.00421 0.00612 0.00896 Eigenvalues --- 0.01038 0.01171 0.01278 0.01439 0.01531 Eigenvalues --- 0.01748 0.02051 0.02291 0.02434 0.02816 Eigenvalues --- 0.03445 0.03900 0.03978 0.04467 0.04493 Eigenvalues --- 0.04830 0.04969 0.05263 0.05978 0.06397 Eigenvalues --- 0.07255 0.07896 0.08545 0.08790 0.08934 Eigenvalues --- 0.09088 0.09768 0.10513 0.11245 0.13351 Eigenvalues --- 0.16069 0.16481 0.17983 0.18622 0.22653 Eigenvalues --- 0.23633 0.26122 0.29675 0.31001 0.32891 Eigenvalues --- 0.33730 0.34971 0.35326 0.35402 0.36607 Eigenvalues --- 0.37716 0.38182 0.39332 0.39785 0.40457 Eigenvalues --- 0.41148 0.43899 0.45286 0.50450 0.53207 Eigenvalues --- 0.63156 0.95538 0.97651 Eigenvectors required to have negative eigenvalues: A26 A22 R5 D41 R13 1 0.32442 0.32281 -0.28873 0.28368 -0.26905 R7 R1 D51 R3 R9 1 0.25427 -0.25368 -0.24058 0.21926 0.19006 RFO step: Lambda0=2.146662581D-05 Lambda=-6.36760774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09691878 RMS(Int)= 0.01420852 Iteration 2 RMS(Cart)= 0.01543443 RMS(Int)= 0.00139515 Iteration 3 RMS(Cart)= 0.00044335 RMS(Int)= 0.00132892 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00132892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00496 0.00000 0.00274 0.00334 2.63966 R2 2.08159 0.00095 0.00000 0.00038 0.00038 2.08197 R3 4.77091 -0.00401 0.00000 -0.20901 -0.20891 4.56200 R4 2.80906 0.00066 0.00000 0.00735 0.00703 2.81609 R5 2.60951 0.00830 0.00000 0.01719 0.01684 2.62634 R6 2.08285 -0.00011 0.00000 0.00033 0.00033 2.08318 R7 4.65171 0.00035 0.00000 -0.06427 -0.06437 4.58734 R8 2.80678 0.00137 0.00000 0.00593 0.00551 2.81229 R9 2.63826 0.00479 0.00000 -0.00596 -0.00570 2.63256 R10 2.07786 0.00044 0.00000 -0.00034 -0.00034 2.07752 R11 2.07855 0.00003 0.00000 -0.00081 -0.00081 2.07774 R12 2.07173 -0.00343 0.00000 -0.00376 -0.00359 2.06814 R13 2.67997 -0.00882 0.00000 -0.00471 -0.00311 2.67686 R14 2.80610 0.00166 0.00000 -0.00215 -0.00227 2.80383 R15 2.06985 0.00320 0.00000 -0.00307 -0.00249 2.06735 R16 2.81941 0.00020 0.00000 0.00054 0.00121 2.82063 R17 2.30776 0.00004 0.00000 -0.00145 -0.00145 2.30631 R18 2.65798 0.00330 0.00000 0.00885 0.00785 2.66583 R19 2.30671 0.00020 0.00000 -0.00071 -0.00071 2.30601 R20 2.65741 0.00141 0.00000 0.00500 0.00448 2.66189 R21 2.13218 -0.00114 0.00000 -0.00295 -0.00295 2.12922 R22 2.12202 -0.00036 0.00000 0.00105 0.00105 2.12307 R23 2.90309 -0.00813 0.00000 -0.03306 -0.03396 2.86913 R24 2.13198 -0.00060 0.00000 -0.00360 -0.00360 2.12837 R25 2.12160 -0.00042 0.00000 0.00294 0.00294 2.12455 A1 2.11506 -0.00161 0.00000 -0.01322 -0.01446 2.10060 A2 1.42033 0.00107 0.00000 0.04487 0.04531 1.46563 A3 2.09897 0.00153 0.00000 -0.01361 -0.01493 2.08404 A4 1.36753 0.00313 0.00000 0.00467 0.00598 1.37352 A5 2.02060 0.00015 0.00000 0.00018 -0.00090 2.01970 A6 2.23034 -0.00547 0.00000 0.02102 0.01958 2.24992 A7 2.12988 -0.00095 0.00000 -0.02241 -0.02141 2.10847 A8 1.45867 0.00090 0.00000 -0.05273 -0.05312 1.40555 A9 2.09890 -0.00130 0.00000 0.02110 0.02022 2.11912 A10 1.36459 -0.00039 0.00000 0.07900 0.07968 1.44427 A11 2.01521 0.00207 0.00000 -0.00752 -0.00796 2.00725 A12 2.16730 -0.00030 0.00000 -0.00357 -0.00381 2.16349 A13 2.05972 -0.00074 0.00000 -0.00153 -0.00290 2.05682 A14 2.11124 0.00050 0.00000 -0.00260 -0.00190 2.10934 A15 2.09828 0.00020 0.00000 0.00558 0.00617 2.10445 A16 2.06709 -0.00204 0.00000 -0.00764 -0.00811 2.05898 A17 2.10614 0.00067 0.00000 0.00317 0.00327 2.10941 A18 2.09240 0.00135 0.00000 0.00820 0.00836 2.10075 A19 2.18888 0.00105 0.00000 0.00122 0.00052 2.18939 A20 2.08412 -0.00014 0.00000 0.03451 0.03520 2.11932 A21 1.86909 0.00009 0.00000 0.01031 0.00648 1.87558 A22 1.13355 -0.00264 0.00000 0.02296 0.02088 1.15443 A23 2.19931 -0.00260 0.00000 0.01258 0.01352 2.21283 A24 1.85388 0.00326 0.00000 0.00332 0.00089 1.85477 A25 2.07080 0.00039 0.00000 0.00812 0.00872 2.07953 A26 1.02505 0.00267 0.00000 0.05687 0.05584 1.08090 A27 2.35678 -0.00022 0.00000 -0.00116 0.00045 2.35722 A28 1.90198 -0.00018 0.00000 0.00477 -0.00117 1.90080 A29 2.02274 0.00043 0.00000 0.00069 0.00230 2.02504 A30 2.35140 -0.00027 0.00000 -0.00321 -0.00188 2.34951 A31 1.90717 -0.00106 0.00000 0.00484 0.00039 1.90755 A32 2.02304 0.00141 0.00000 0.00175 0.00307 2.02612 A33 1.88029 -0.00195 0.00000 0.01180 0.00371 1.88399 A34 1.88503 -0.00232 0.00000 -0.01466 -0.01374 1.87129 A35 1.92786 -0.00007 0.00000 0.00106 0.00204 1.92990 A36 1.96932 0.00358 0.00000 0.00679 0.00329 1.97261 A37 1.84006 0.00154 0.00000 0.02625 0.02590 1.86596 A38 1.88375 0.00058 0.00000 0.01445 0.01609 1.89984 A39 1.95140 -0.00342 0.00000 -0.03165 -0.03110 1.92029 A40 1.98336 -0.00082 0.00000 -0.00026 -0.00371 1.97965 A41 1.86369 0.00092 0.00000 0.01138 0.01204 1.87574 A42 1.93260 -0.00014 0.00000 -0.01197 -0.01116 1.92145 A43 1.88227 0.00016 0.00000 0.02844 0.02975 1.91202 A44 1.93704 0.00000 0.00000 -0.01875 -0.01838 1.91865 A45 1.85828 0.00000 0.00000 -0.00657 -0.00682 1.85146 D1 2.89056 0.00098 0.00000 0.06680 0.06652 2.95707 D2 -0.05061 0.00090 0.00000 0.04484 0.04474 -0.00587 D3 1.65651 -0.00420 0.00000 0.02499 0.02422 1.68073 D4 -1.28466 -0.00428 0.00000 0.00303 0.00245 -1.28221 D5 -0.59466 0.00121 0.00000 -0.02444 -0.02361 -0.61826 D6 2.74736 0.00113 0.00000 -0.04640 -0.04538 2.70198 D7 -1.97600 -0.00157 0.00000 0.06072 0.06104 -1.91496 D8 2.13479 0.00156 0.00000 0.09229 0.09301 2.22780 D9 0.15037 -0.00037 0.00000 0.08610 0.08702 0.23739 D10 -1.54704 -0.00073 0.00000 0.10746 0.10759 -1.43945 D11 2.73213 -0.00123 0.00000 0.08384 0.08341 2.81555 D12 0.53365 0.00063 0.00000 0.11983 0.12043 0.65408 D13 1.26876 -0.00086 0.00000 0.01859 0.01910 1.28786 D14 -0.73525 -0.00136 0.00000 -0.00504 -0.00508 -0.74033 D15 -2.93373 0.00050 0.00000 0.03096 0.03193 -2.90180 D16 2.93039 0.00054 0.00000 0.03687 0.03773 2.96812 D17 0.92638 0.00005 0.00000 0.01324 0.01355 0.93993 D18 -1.27210 0.00191 0.00000 0.04924 0.05056 -1.22154 D19 -2.87060 -0.00039 0.00000 -0.05933 -0.05898 -2.92958 D20 0.09266 -0.00058 0.00000 -0.04955 -0.04942 0.04324 D21 -1.61868 0.00007 0.00000 0.00792 0.00888 -1.60980 D22 1.34459 -0.00012 0.00000 0.01770 0.01844 1.36303 D23 0.58167 -0.00008 0.00000 -0.02404 -0.02419 0.55748 D24 -2.73825 -0.00027 0.00000 -0.01426 -0.01462 -2.75288 D25 1.86320 0.00183 0.00000 0.09475 0.09357 1.95677 D26 -2.24407 0.00064 0.00000 0.06627 0.06436 -2.17971 D27 -0.27385 0.00287 0.00000 0.10820 0.10733 -0.16653 D28 -0.58865 0.00025 0.00000 0.11707 0.11685 -0.47180 D29 1.48440 0.00057 0.00000 0.15970 0.15994 1.64434 D30 -2.78262 0.00101 0.00000 0.15214 0.15280 -2.62982 D31 2.84407 0.00101 0.00000 0.15313 0.15244 2.99652 D32 -1.36606 0.00133 0.00000 0.19576 0.19553 -1.17053 D33 0.65011 0.00177 0.00000 0.18821 0.18839 0.83850 D34 1.22403 0.00022 0.00000 0.05659 0.05490 1.27893 D35 -2.98610 0.00054 0.00000 0.09922 0.09799 -2.88811 D36 -0.96993 0.00098 0.00000 0.09167 0.09084 -0.87909 D37 0.02124 -0.00069 0.00000 -0.02012 -0.01993 0.00131 D38 2.96403 -0.00069 0.00000 0.00108 0.00115 2.96518 D39 -2.94340 -0.00054 0.00000 -0.02897 -0.02861 -2.97201 D40 -0.00061 -0.00053 0.00000 -0.00777 -0.00753 -0.00814 D41 -1.96741 -0.00026 0.00000 0.05478 0.05641 -1.91099 D42 1.79263 -0.00225 0.00000 -0.04123 -0.03963 1.75299 D43 -0.00890 0.00017 0.00000 -0.09004 -0.08970 -0.09860 D44 -2.55647 -0.00211 0.00000 -0.13225 -0.13229 -2.68876 D45 2.57601 0.00184 0.00000 0.00407 0.00433 2.58033 D46 0.02843 -0.00044 0.00000 -0.03814 -0.03826 -0.00982 D47 -0.69672 0.00348 0.00000 0.31807 0.31901 -0.37771 D48 2.51243 0.00285 0.00000 0.23248 0.23356 2.74598 D49 2.96194 0.00148 0.00000 0.24265 0.24216 -3.07909 D50 -0.11210 0.00085 0.00000 0.15705 0.15671 0.04461 D51 1.96878 0.00221 0.00000 -0.01480 -0.01596 1.95282 D52 -1.83189 0.00540 0.00000 0.03092 0.02947 -1.80242 D53 -3.01246 -0.00161 0.00000 -0.16186 -0.16168 3.10905 D54 0.06401 -0.00006 0.00000 -0.09218 -0.09214 -0.02813 D55 0.67119 -0.00237 0.00000 -0.20234 -0.20259 0.46860 D56 -2.53553 -0.00082 0.00000 -0.13266 -0.13305 -2.66858 D57 0.15199 -0.00110 0.00000 -0.21466 -0.21409 -0.06209 D58 -2.93654 -0.00157 0.00000 -0.28176 -0.28121 3.06543 D59 -0.13440 0.00085 0.00000 0.19078 0.19055 0.05615 D60 2.95576 0.00202 0.00000 0.24557 0.24548 -3.08195 D61 0.03684 0.00096 0.00000 -0.15339 -0.15336 -0.11652 D62 -2.02553 0.00021 0.00000 -0.18643 -0.18664 -2.21217 D63 2.22846 0.00012 0.00000 -0.18492 -0.18543 2.04303 D64 2.11828 0.00064 0.00000 -0.15789 -0.15772 1.96056 D65 0.05590 -0.00011 0.00000 -0.19093 -0.19099 -0.13509 D66 -1.97329 -0.00020 0.00000 -0.18943 -0.18978 -2.16308 D67 -2.14893 0.00097 0.00000 -0.13490 -0.13433 -2.28326 D68 2.07188 0.00022 0.00000 -0.16794 -0.16760 1.90428 D69 0.04268 0.00013 0.00000 -0.16643 -0.16639 -0.12371 Item Value Threshold Converged? Maximum Force 0.008821 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.453631 0.001800 NO RMS Displacement 0.104556 0.001200 NO Predicted change in Energy=-5.731822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128814 5.734275 -2.148283 2 6 0 -4.448351 3.549588 -1.275251 3 6 0 -5.188979 4.546445 -1.899185 4 6 0 -4.509770 5.676046 -2.350158 5 1 0 -2.527307 6.517690 -2.636399 6 1 0 -4.888783 2.558342 -1.078605 7 1 0 -6.240755 4.380058 -2.172518 8 1 0 -5.017416 6.410565 -2.991770 9 6 0 -3.411793 3.064014 -3.180870 10 1 0 -4.382181 2.726649 -3.558062 11 6 0 -2.726824 4.230015 -3.602568 12 1 0 -3.019130 4.904616 -4.412692 13 6 0 -2.393440 2.100782 -2.694479 14 6 0 -1.276904 3.975512 -3.355895 15 8 0 -0.250641 4.606136 -3.551325 16 8 0 -2.418128 0.952736 -2.281114 17 8 0 -1.120753 2.704832 -2.768380 18 6 0 -2.545359 5.149640 -0.907915 19 1 0 -2.655579 5.919428 -0.092553 20 1 0 -1.444550 4.966403 -1.037732 21 6 0 -3.237452 3.870565 -0.471859 22 1 0 -3.559945 3.964182 0.603203 23 1 0 -2.512608 3.011841 -0.505895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697448 0.000000 3 C 2.391081 1.389802 0.000000 4 C 1.396848 2.383490 1.393090 0.000000 5 H 1.101729 3.788504 3.393197 2.172661 0.000000 6 H 3.785268 1.102369 2.171641 3.388301 4.866182 7 H 3.393916 2.169673 1.099376 2.169666 4.309797 8 H 2.176157 3.384593 2.167514 1.099495 2.517620 9 C 2.876910 2.222975 2.645507 2.952685 3.606472 10 H 3.550243 2.427516 2.591226 3.189711 4.319955 11 C 2.130573 2.973725 3.010622 2.615039 2.491334 12 H 2.414108 3.704364 3.339798 2.659165 2.449309 13 C 3.747183 2.887197 3.798526 4.168923 4.419317 14 C 2.825092 3.816879 4.213347 3.788765 2.922986 15 O 3.394864 4.890560 5.207716 4.552767 3.110359 16 O 4.835890 3.446332 4.553925 5.166178 5.577352 17 O 3.687052 3.743789 4.549450 4.526418 4.066165 18 C 1.490211 2.513261 2.887072 2.493207 2.204437 19 H 2.117606 3.198272 3.401046 2.931559 2.616395 20 H 2.158632 3.329655 3.865127 3.409051 2.476810 21 C 2.509106 1.488201 2.510484 2.899408 3.492393 22 H 3.299966 2.118901 3.042158 3.543302 4.252266 23 H 3.238640 2.151321 3.385148 3.806304 4.102467 6 7 8 9 10 6 H 0.000000 7 H 2.518556 0.000000 8 H 4.303066 2.508125 0.000000 9 C 2.618534 3.278989 3.716610 0.000000 10 H 2.536273 2.847418 3.780932 1.094414 0.000000 11 C 3.720074 3.796744 3.220975 1.416535 2.236582 12 H 4.485169 3.958839 2.877508 2.249308 2.707738 13 C 3.007847 4.502152 5.054489 1.483723 2.256673 14 C 4.498898 5.118969 4.478113 2.327920 3.353099 15 O 5.640937 6.150909 5.127495 3.536702 4.538958 16 O 3.182473 5.135251 6.086808 2.500885 2.938514 17 O 4.132172 5.419949 5.382039 2.355425 3.355739 18 C 3.497941 3.980883 3.470368 3.204196 4.033371 19 H 4.154082 4.421470 3.771598 4.273517 5.018440 20 H 4.202757 4.963378 4.320792 3.475942 4.471939 21 C 2.194758 3.488790 3.996227 2.831901 3.484767 22 H 2.563332 3.881278 4.586158 3.892487 4.418561 23 H 2.485933 4.306823 4.899486 2.822542 3.590593 11 12 13 14 15 11 C 0.000000 12 H 1.093997 0.000000 13 C 2.338676 3.347421 0.000000 14 C 1.492611 2.239509 2.280074 0.000000 15 O 2.505110 2.914716 3.406255 1.220285 0.000000 16 O 3.547124 4.530141 1.220446 3.405102 4.433821 17 O 2.366753 3.338660 1.410698 1.408612 2.232725 18 C 2.853033 3.545132 3.537008 2.996692 3.542421 19 H 3.896075 4.452596 4.628260 4.040910 4.412660 20 H 2.960554 3.724711 3.443397 2.526628 2.805951 21 C 3.192380 4.080085 2.963871 3.488901 4.352611 22 H 4.295727 5.131871 3.963294 4.570214 5.350112 23 H 3.334549 4.370609 2.373632 3.252403 4.114962 16 17 18 19 20 16 O 0.000000 17 O 2.233931 0.000000 18 C 4.417676 3.386432 0.000000 19 H 5.432698 4.455263 1.126737 0.000000 20 H 4.313163 2.866128 1.123480 1.807820 0.000000 21 C 3.529649 3.333670 1.518278 2.163397 2.176137 22 H 4.323405 4.347780 2.172135 2.263833 2.858673 23 H 2.720339 2.674014 2.175517 2.940298 2.289958 21 22 23 21 C 0.000000 22 H 1.126287 0.000000 23 H 1.124262 1.798323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.341473 1.354964 0.101946 2 6 0 -1.435125 -1.340058 0.167584 3 6 0 -2.325641 -0.681985 -0.672339 4 6 0 -2.279680 0.709908 -0.707283 5 1 0 -1.149338 2.433037 -0.019091 6 1 0 -1.287864 -2.429910 0.091731 7 1 0 -2.930452 -1.240029 -1.401324 8 1 0 -2.842965 1.265609 -1.470694 9 6 0 0.287850 -0.699167 -1.082310 10 1 0 -0.124261 -1.330580 -1.875546 11 6 0 0.307674 0.717222 -1.086726 12 1 0 -0.000556 1.374166 -1.905413 13 6 0 1.417758 -1.157632 -0.236997 14 6 0 1.455257 1.122086 -0.222420 15 8 0 1.949139 2.189816 0.101817 16 8 0 1.888986 -2.243405 0.060547 17 8 0 2.069362 -0.030317 0.305812 18 6 0 -1.015215 0.786154 1.440132 19 1 0 -1.812214 1.137185 2.155049 20 1 0 -0.037616 1.193799 1.814744 21 6 0 -0.982869 -0.731758 1.448278 22 1 0 -1.657205 -1.118746 2.263161 23 1 0 0.051365 -1.091689 1.702784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205072 0.8694234 0.6701401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8658955166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998512 0.034954 -0.003850 -0.041668 Ang= 6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493755614573E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 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 0.000502071 0.003780447 -0.001369912 2 6 0.002178513 -0.005170199 -0.000372281 3 6 -0.001464254 -0.002656411 0.002626242 4 6 0.002708340 0.004559995 -0.002027315 5 1 0.000029528 0.001735381 0.000600403 6 1 -0.000889940 0.000119591 -0.000732745 7 1 -0.000216539 -0.000002925 0.000157545 8 1 0.000245207 0.000396028 0.000147914 9 6 -0.001828751 0.005518653 -0.004900868 10 1 0.002424286 -0.000818725 0.000264464 11 6 -0.000095968 -0.009516597 0.003551660 12 1 -0.001702431 -0.000687122 0.001049482 13 6 -0.000614976 0.001552364 -0.000618969 14 6 -0.000411600 0.000797637 0.002532124 15 8 0.000010474 0.000403633 0.000160281 16 8 -0.000177856 0.000039955 0.000948578 17 8 0.000408478 -0.000160502 -0.001673279 18 6 -0.000180365 0.000598163 -0.000661853 19 1 0.000984286 0.000309944 -0.000572948 20 1 -0.000222010 0.000141911 -0.000759208 21 6 -0.001717002 -0.001079968 0.001071759 22 1 0.000119708 0.000526814 -0.000057631 23 1 -0.000089201 -0.000388066 0.000636558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516597 RMS 0.002074650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469175 RMS 0.001206797 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21705 -0.00343 0.00661 0.00808 0.00915 Eigenvalues --- 0.01007 0.01251 0.01301 0.01472 0.01544 Eigenvalues --- 0.01724 0.02060 0.02285 0.02447 0.02889 Eigenvalues --- 0.03622 0.03912 0.04148 0.04517 0.04553 Eigenvalues --- 0.04852 0.05120 0.05293 0.06046 0.06406 Eigenvalues --- 0.07308 0.08213 0.08581 0.08866 0.08965 Eigenvalues --- 0.09140 0.09857 0.10581 0.11300 0.13423 Eigenvalues --- 0.16100 0.16515 0.18218 0.18881 0.23001 Eigenvalues --- 0.23811 0.26422 0.29717 0.31234 0.33149 Eigenvalues --- 0.34067 0.35097 0.35402 0.35488 0.36688 Eigenvalues --- 0.37856 0.38249 0.39343 0.39786 0.40564 Eigenvalues --- 0.41413 0.44060 0.45306 0.50490 0.53499 Eigenvalues --- 0.63313 0.95563 0.97670 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.33119 0.32620 -0.28778 0.28303 -0.26572 R7 R1 D51 R3 R9 1 0.25694 -0.25503 -0.23620 0.22354 0.18946 RFO step: Lambda0=2.355162264D-05 Lambda=-3.82359567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11767533 RMS(Int)= 0.00498653 Iteration 2 RMS(Cart)= 0.00667050 RMS(Int)= 0.00087410 Iteration 3 RMS(Cart)= 0.00002250 RMS(Int)= 0.00087393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00155 0.00000 -0.00665 -0.00786 2.63180 R2 2.08197 0.00098 0.00000 0.00268 0.00268 2.08465 R3 4.56200 -0.00126 0.00000 -0.01288 -0.01222 4.54978 R4 2.81609 -0.00032 0.00000 -0.01564 -0.01531 2.80078 R5 2.62634 0.00130 0.00000 0.01247 0.01265 2.63899 R6 2.08318 0.00012 0.00000 -0.00118 -0.00118 2.08200 R7 4.58734 0.00094 0.00000 0.18086 0.18020 4.76754 R8 2.81229 0.00048 0.00000 0.00132 0.00097 2.81326 R9 2.63256 0.00519 0.00000 0.01040 0.00930 2.64186 R10 2.07752 0.00017 0.00000 0.00117 0.00117 2.07869 R11 2.07774 0.00007 0.00000 0.00019 0.00019 2.07793 R12 2.06814 -0.00250 0.00000 -0.00501 -0.00370 2.06444 R13 2.67686 -0.00547 0.00000 -0.00879 -0.00684 2.67002 R14 2.80383 -0.00061 0.00000 0.01025 0.01090 2.81473 R15 2.06735 0.00251 0.00000 -0.00782 -0.00763 2.05973 R16 2.82063 -0.00059 0.00000 -0.02314 -0.02344 2.79719 R17 2.30631 0.00029 0.00000 0.00032 0.00032 2.30663 R18 2.66583 0.00006 0.00000 -0.00506 -0.00527 2.66057 R19 2.30601 0.00019 0.00000 0.00174 0.00174 2.30775 R20 2.66189 -0.00132 0.00000 -0.00152 -0.00230 2.65959 R21 2.12922 -0.00030 0.00000 0.00129 0.00129 2.13051 R22 2.12307 -0.00015 0.00000 -0.00093 -0.00093 2.12214 R23 2.86913 0.00351 0.00000 0.07526 0.07499 2.94413 R24 2.12837 -0.00005 0.00000 -0.00058 -0.00058 2.12780 R25 2.12455 0.00022 0.00000 -0.00144 -0.00144 2.12311 A1 2.10060 -0.00008 0.00000 0.01471 0.01489 2.11550 A2 1.46563 0.00058 0.00000 -0.01170 -0.01327 1.45237 A3 2.08404 0.00044 0.00000 -0.01349 -0.01402 2.07003 A4 1.37352 0.00234 0.00000 0.02563 0.02642 1.39994 A5 2.01970 -0.00021 0.00000 0.00629 0.00651 2.02620 A6 2.24992 -0.00337 0.00000 -0.02266 -0.02260 2.22732 A7 2.10847 -0.00018 0.00000 -0.00533 -0.00610 2.10237 A8 1.40555 0.00094 0.00000 0.00833 0.00926 1.41481 A9 2.11912 -0.00147 0.00000 -0.03878 -0.03809 2.08103 A10 1.44427 -0.00045 0.00000 -0.03051 -0.03019 1.41408 A11 2.00725 0.00151 0.00000 0.03452 0.03423 2.04148 A12 2.16349 -0.00018 0.00000 0.04972 0.04805 2.21155 A13 2.05682 0.00108 0.00000 0.02590 0.02529 2.08211 A14 2.10934 -0.00069 0.00000 -0.01758 -0.01732 2.09203 A15 2.10445 -0.00046 0.00000 -0.01061 -0.01048 2.09397 A16 2.05898 -0.00096 0.00000 -0.00323 -0.00504 2.05394 A17 2.10941 0.00022 0.00000 0.00358 0.00451 2.11392 A18 2.10075 0.00067 0.00000 -0.00087 -0.00016 2.10059 A19 2.18939 0.00198 0.00000 0.01833 0.01919 2.20858 A20 2.11932 -0.00086 0.00000 -0.03270 -0.03531 2.08401 A21 1.87558 -0.00091 0.00000 -0.02156 -0.02321 1.85237 A22 1.15443 -0.00166 0.00000 -0.13356 -0.13426 1.02017 A23 2.21283 -0.00246 0.00000 -0.05745 -0.05617 2.15666 A24 1.85477 0.00201 0.00000 0.02604 0.02493 1.87970 A25 2.07953 0.00068 0.00000 0.04712 0.04670 2.12623 A26 1.08090 0.00191 0.00000 0.07536 0.07583 1.15672 A27 2.35722 -0.00046 0.00000 -0.00327 -0.00345 2.35378 A28 1.90080 0.00078 0.00000 0.00585 0.00588 1.90668 A29 2.02504 -0.00031 0.00000 -0.00218 -0.00237 2.02267 A30 2.34951 0.00007 0.00000 0.01189 0.01240 2.36191 A31 1.90755 -0.00068 0.00000 -0.00902 -0.01039 1.89716 A32 2.02612 0.00061 0.00000 -0.00277 -0.00226 2.02385 A33 1.88399 -0.00116 0.00000 0.00402 0.00220 1.88620 A34 1.87129 -0.00085 0.00000 -0.01785 -0.01748 1.85381 A35 1.92990 -0.00034 0.00000 0.02525 0.02574 1.95564 A36 1.97261 0.00078 0.00000 -0.01804 -0.01978 1.95283 A37 1.86596 -0.00001 0.00000 0.00546 0.00534 1.87130 A38 1.89984 0.00087 0.00000 -0.00153 -0.00186 1.89798 A39 1.92029 -0.00048 0.00000 0.00687 0.00778 1.92808 A40 1.97965 -0.00005 0.00000 0.01072 0.00823 1.98788 A41 1.87574 0.00071 0.00000 0.02736 0.02789 1.90363 A42 1.92145 -0.00051 0.00000 0.00146 0.00241 1.92386 A43 1.91202 -0.00031 0.00000 -0.00541 -0.00491 1.90711 A44 1.91865 0.00027 0.00000 -0.01425 -0.01375 1.90490 A45 1.85146 -0.00010 0.00000 -0.02120 -0.02172 1.82974 D1 2.95707 -0.00004 0.00000 -0.02983 -0.03121 2.92587 D2 -0.00587 0.00030 0.00000 -0.02644 -0.02685 -0.03273 D3 1.68073 -0.00323 0.00000 -0.04867 -0.04989 1.63084 D4 -1.28221 -0.00289 0.00000 -0.04528 -0.04554 -1.32775 D5 -0.61826 0.00028 0.00000 -0.00880 -0.01001 -0.62828 D6 2.70198 0.00063 0.00000 -0.00541 -0.00566 2.69632 D7 -1.91496 0.00052 0.00000 0.05778 0.05756 -1.85740 D8 2.22780 0.00137 0.00000 0.04525 0.04476 2.27256 D9 0.23739 0.00027 0.00000 0.01995 0.01932 0.25671 D10 -1.43945 -0.00094 0.00000 0.11589 0.11540 -1.32405 D11 2.81555 -0.00026 0.00000 0.10618 0.10560 2.92115 D12 0.65408 0.00005 0.00000 0.09118 0.09052 0.74460 D13 1.28786 -0.00060 0.00000 0.13832 0.13790 1.42576 D14 -0.74033 0.00008 0.00000 0.12861 0.12810 -0.61223 D15 -2.90180 0.00038 0.00000 0.11360 0.11302 -2.78878 D16 2.96812 0.00057 0.00000 0.16684 0.16724 3.13536 D17 0.93993 0.00125 0.00000 0.15713 0.15744 1.09737 D18 -1.22154 0.00156 0.00000 0.14212 0.14236 -1.07918 D19 -2.92958 0.00033 0.00000 0.01278 0.01362 -2.91596 D20 0.04324 -0.00017 0.00000 -0.00343 -0.00333 0.03991 D21 -1.60980 0.00046 0.00000 -0.01688 -0.01475 -1.62455 D22 1.36303 -0.00004 0.00000 -0.03309 -0.03170 1.33133 D23 0.55748 0.00052 0.00000 0.03928 0.03911 0.59659 D24 -2.75288 0.00002 0.00000 0.02307 0.02215 -2.73072 D25 1.95677 -0.00017 0.00000 0.03659 0.03853 1.99530 D26 -2.17971 -0.00048 0.00000 0.03743 0.03821 -2.14150 D27 -0.16653 0.00101 0.00000 0.06747 0.06808 -0.09845 D28 -0.47180 -0.00041 0.00000 0.05409 0.05415 -0.41765 D29 1.64434 -0.00034 0.00000 0.07313 0.07340 1.71774 D30 -2.62982 -0.00034 0.00000 0.06385 0.06436 -2.56547 D31 2.99652 0.00004 0.00000 0.08558 0.08564 3.08216 D32 -1.17053 0.00011 0.00000 0.10461 0.10490 -1.06563 D33 0.83850 0.00012 0.00000 0.09534 0.09585 0.93435 D34 1.27893 -0.00038 0.00000 0.07200 0.07074 1.34967 D35 -2.88811 -0.00031 0.00000 0.09103 0.08999 -2.79812 D36 -0.87909 -0.00030 0.00000 0.08176 0.08095 -0.79814 D37 0.00131 -0.00063 0.00000 -0.06747 -0.06748 -0.06617 D38 2.96518 -0.00102 0.00000 -0.07037 -0.07130 2.89388 D39 -2.97201 -0.00011 0.00000 -0.05059 -0.04983 -3.02184 D40 -0.00814 -0.00051 0.00000 -0.05349 -0.05364 -0.06178 D41 -1.91099 -0.00103 0.00000 -0.03767 -0.03812 -1.94912 D42 1.75299 -0.00126 0.00000 0.05788 0.05810 1.81109 D43 -0.09860 0.00065 0.00000 0.08586 0.08606 -0.01255 D44 -2.68876 -0.00030 0.00000 0.03601 0.03779 -2.65096 D45 2.58033 0.00073 0.00000 -0.00350 -0.00507 2.57526 D46 -0.00982 -0.00022 0.00000 -0.05335 -0.05333 -0.06316 D47 -0.37771 0.00016 0.00000 -0.10721 -0.10553 -0.48324 D48 2.74598 0.00080 0.00000 -0.07630 -0.07462 2.67137 D49 -3.07909 -0.00083 0.00000 -0.03838 -0.03938 -3.11846 D50 0.04461 -0.00018 0.00000 -0.00747 -0.00846 0.03615 D51 1.95282 0.00175 0.00000 0.02549 0.02717 1.97999 D52 -1.80242 0.00298 0.00000 0.06941 0.06959 -1.73283 D53 3.10905 -0.00004 0.00000 0.12845 0.12951 -3.04463 D54 -0.02813 0.00056 0.00000 0.09811 0.09855 0.07042 D55 0.46860 0.00033 0.00000 0.12198 0.12092 0.58953 D56 -2.66858 0.00093 0.00000 0.09164 0.08996 -2.57861 D57 -0.06209 0.00056 0.00000 0.06886 0.06967 0.00758 D58 3.06543 0.00106 0.00000 0.09313 0.09400 -3.12376 D59 0.05615 -0.00075 0.00000 -0.10331 -0.10317 -0.04702 D60 -3.08195 -0.00028 0.00000 -0.12741 -0.12743 3.07381 D61 -0.11652 0.00076 0.00000 -0.09940 -0.09949 -0.21601 D62 -2.21217 0.00011 0.00000 -0.13754 -0.13732 -2.34949 D63 2.04303 0.00026 0.00000 -0.10060 -0.10092 1.94211 D64 1.96056 0.00077 0.00000 -0.13411 -0.13435 1.82621 D65 -0.13509 0.00012 0.00000 -0.17225 -0.17218 -0.30727 D66 -2.16308 0.00027 0.00000 -0.13531 -0.13578 -2.29886 D67 -2.28326 0.00099 0.00000 -0.12452 -0.12454 -2.40779 D68 1.90428 0.00034 0.00000 -0.16265 -0.16237 1.74191 D69 -0.12371 0.00049 0.00000 -0.12571 -0.12597 -0.24968 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.597288 0.001800 NO RMS Displacement 0.118926 0.001200 NO Predicted change in Energy=-2.668217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131859 5.821468 -2.151596 2 6 0 -4.355353 3.530724 -1.311212 3 6 0 -5.130864 4.543602 -1.879417 4 6 0 -4.505248 5.702101 -2.349440 5 1 0 -2.545809 6.601358 -2.666621 6 1 0 -4.785889 2.532967 -1.129647 7 1 0 -6.189382 4.357084 -2.113385 8 1 0 -5.048412 6.401540 -3.001257 9 6 0 -3.485543 3.019700 -3.223415 10 1 0 -4.417143 2.689894 -3.689040 11 6 0 -2.737044 4.169385 -3.561497 12 1 0 -3.019199 4.860064 -4.356081 13 6 0 -2.498376 2.003745 -2.763065 14 6 0 -1.320228 3.897386 -3.230349 15 8 0 -0.286853 4.548122 -3.235254 16 8 0 -2.568714 0.847733 -2.377590 17 8 0 -1.208024 2.566458 -2.786734 18 6 0 -2.546061 5.285722 -0.900011 19 1 0 -2.809586 6.022589 -0.088434 20 1 0 -1.425438 5.231357 -0.948545 21 6 0 -3.143377 3.895843 -0.527584 22 1 0 -3.396678 3.882142 0.569450 23 1 0 -2.350383 3.109378 -0.649582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729595 0.000000 3 C 2.388105 1.396494 0.000000 4 C 1.392691 2.411486 1.398012 0.000000 5 H 1.103147 3.813184 3.396551 2.179144 0.000000 6 H 3.820266 1.101747 2.173434 3.407355 4.892039 7 H 3.390329 2.165645 1.099996 2.168202 4.314912 8 H 2.175220 3.402670 2.171925 1.099594 2.532771 9 C 3.020561 2.161998 2.614515 2.999817 3.744515 10 H 3.717855 2.522871 2.687074 3.297830 4.454973 11 C 2.207505 2.844396 2.949543 2.635307 2.598435 12 H 2.407642 3.581016 3.270037 2.635142 2.471938 13 C 3.917934 2.808541 3.763204 4.228056 4.598869 14 C 2.854437 3.609641 4.094333 3.765282 3.021804 15 O 3.299967 4.614079 5.030185 4.462196 3.105157 16 O 5.010614 3.395244 4.524626 5.226456 5.760925 17 O 3.834010 3.607305 4.485643 4.571124 4.252589 18 C 1.482110 2.553946 2.862024 2.472373 2.202682 19 H 2.097844 3.177101 3.283802 2.844316 2.655485 20 H 2.169663 3.407064 3.881973 3.416041 2.466560 21 C 2.519044 1.488715 2.489408 2.904552 3.500340 22 H 3.351897 2.139964 3.072764 3.614015 4.311643 23 H 3.197215 2.152949 3.361632 3.775603 4.037395 6 7 8 9 10 6 H 0.000000 7 H 2.502986 0.000000 8 H 4.305543 2.503983 0.000000 9 C 2.512304 3.214266 3.732124 0.000000 10 H 2.590577 2.898800 3.827252 1.092455 0.000000 11 C 3.576243 3.748452 3.261718 1.412913 2.242296 12 H 4.352752 3.915704 2.886070 2.210735 2.666239 13 C 2.860217 4.425361 5.089206 1.489492 2.238280 14 C 4.276142 5.016732 4.496957 2.336444 3.355491 15 O 5.360574 6.011234 5.114915 3.545114 4.551729 16 O 3.051760 5.049217 6.114134 2.504684 2.920642 17 O 3.943117 5.336073 5.431616 2.362882 3.335842 18 C 3.556293 3.950751 3.452831 3.378711 4.244756 19 H 4.143351 4.277541 3.693303 4.393446 5.162893 20 H 4.313553 4.981604 4.325378 3.782922 4.787447 21 C 2.217602 3.464919 4.003341 2.855208 3.615467 22 H 2.576260 3.901586 4.671782 3.890698 4.538452 23 H 2.548411 4.293880 4.862928 2.814472 3.699429 11 12 13 14 15 11 C 0.000000 12 H 1.089960 0.000000 13 C 2.320442 3.311724 0.000000 14 C 1.480207 2.254002 2.278654 0.000000 15 O 2.500663 2.969726 3.404064 1.221207 0.000000 16 O 3.530346 4.496239 1.220615 3.403865 4.431180 17 O 2.346814 3.317203 1.407911 1.407392 2.230856 18 C 2.892436 3.514180 3.774204 2.976679 3.331882 19 H 3.937232 4.428116 4.837521 4.075084 4.294265 20 H 3.110565 3.780110 3.855018 2.645218 2.644282 21 C 3.073200 3.950004 2.998906 3.260186 3.989571 22 H 4.193131 5.035840 3.929501 4.330168 4.958863 23 H 3.122878 4.153354 2.389799 2.888345 3.607470 16 17 18 19 20 16 O 0.000000 17 O 2.229998 0.000000 18 C 4.677553 3.569939 0.000000 19 H 5.663690 4.668048 1.127420 0.000000 20 H 4.750307 3.244672 1.122990 1.811547 0.000000 21 C 3.611611 3.258315 1.557964 2.197116 2.216330 22 H 4.310245 4.217251 2.202931 2.314952 2.830279 23 H 2.854596 2.483378 2.199427 3.002091 2.334031 21 22 23 21 C 0.000000 22 H 1.125981 0.000000 23 H 1.123499 1.782677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.652087 1.148553 -0.099113 2 6 0 -1.055153 -1.473875 0.366970 3 6 0 -2.093368 -1.161600 -0.513251 4 6 0 -2.377181 0.179434 -0.788052 5 1 0 -1.678082 2.207769 -0.406228 6 1 0 -0.674019 -2.505185 0.437561 7 1 0 -2.560176 -1.956361 -1.113614 8 1 0 -3.019826 0.448390 -1.638802 9 6 0 0.442547 -0.811633 -1.044612 10 1 0 0.228688 -1.568573 -1.802745 11 6 0 0.202629 0.576704 -1.150824 12 1 0 -0.224848 1.048477 -2.035532 13 6 0 1.649969 -0.958407 -0.184858 14 6 0 1.192819 1.271081 -0.297374 15 8 0 1.386522 2.427790 0.042990 16 8 0 2.309672 -1.902581 0.219159 17 8 0 2.074816 0.314919 0.239830 18 6 0 -1.281725 0.887908 1.312108 19 1 0 -2.220104 1.042562 1.917585 20 1 0 -0.518150 1.619708 1.689640 21 6 0 -0.785718 -0.574010 1.521925 22 1 0 -1.271081 -1.002461 2.443166 23 1 0 0.313121 -0.560277 1.755623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256382 0.8758690 0.6752037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2830694960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993895 0.059086 0.002140 -0.093149 Ang= 12.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462101059178E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9990 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 -0.000671344 0.001954341 -0.002635185 2 6 -0.000900497 0.006698268 -0.001709206 3 6 -0.003850553 -0.003245421 -0.000340961 4 6 0.001101278 -0.002688606 0.000135749 5 1 -0.000967790 -0.000922743 -0.000451365 6 1 0.000080606 0.000399077 0.002167468 7 1 -0.000348911 0.000240913 -0.000449752 8 1 -0.000081096 0.000108784 0.000732056 9 6 0.009533162 0.003175968 0.000112878 10 1 -0.001622472 0.002551823 0.002863969 11 6 -0.006833915 0.000454279 -0.005622351 12 1 0.001687894 0.003269449 -0.000964659 13 6 -0.001067952 -0.002179586 0.003742739 14 6 0.002334854 0.001621563 0.000367801 15 8 -0.000124539 -0.000314899 -0.001424397 16 8 -0.000550384 -0.000223515 -0.000771858 17 8 0.002406183 -0.002607049 0.001860766 18 6 -0.010229183 -0.020864208 0.007674282 19 1 0.001674869 -0.002001984 0.000746982 20 1 -0.002459773 -0.001877194 -0.001521561 21 6 0.012125588 0.013345574 -0.001524726 22 1 -0.001897320 0.002787817 -0.002174186 23 1 0.000661294 0.000317349 -0.000814481 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864208 RMS 0.004378768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022907709 RMS 0.002654616 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21505 -0.00166 0.00711 0.00800 0.00930 Eigenvalues --- 0.01012 0.01263 0.01343 0.01500 0.01543 Eigenvalues --- 0.01736 0.02068 0.02282 0.02444 0.02907 Eigenvalues --- 0.03679 0.03921 0.04334 0.04515 0.04577 Eigenvalues --- 0.04835 0.05266 0.05380 0.06265 0.06429 Eigenvalues --- 0.07379 0.08159 0.08614 0.08872 0.08990 Eigenvalues --- 0.09168 0.09880 0.10553 0.11288 0.13580 Eigenvalues --- 0.16130 0.16489 0.18093 0.18880 0.23602 Eigenvalues --- 0.23994 0.26376 0.29666 0.31141 0.33152 Eigenvalues --- 0.33980 0.35081 0.35407 0.35479 0.36664 Eigenvalues --- 0.37761 0.38222 0.39330 0.39796 0.40540 Eigenvalues --- 0.41361 0.44147 0.45289 0.50398 0.53422 Eigenvalues --- 0.63222 0.95552 0.97667 Eigenvectors required to have negative eigenvalues: A26 A22 R5 D41 R13 1 0.32715 0.32551 -0.28752 0.28471 -0.26651 R7 R1 D51 R3 R9 1 0.25765 -0.25404 -0.22833 0.22598 0.19036 RFO step: Lambda0=9.350484291D-06 Lambda=-6.44413122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10117106 RMS(Int)= 0.00443241 Iteration 2 RMS(Cart)= 0.00567095 RMS(Int)= 0.00069666 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00069648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63180 0.00028 0.00000 0.00178 0.00123 2.63303 R2 2.08465 -0.00096 0.00000 -0.00132 -0.00132 2.08332 R3 4.54978 0.00123 0.00000 0.01289 0.01302 4.56281 R4 2.80078 0.00419 0.00000 0.01154 0.01147 2.81225 R5 2.63899 -0.00191 0.00000 -0.00358 -0.00308 2.63591 R6 2.08200 -0.00004 0.00000 0.00070 0.00070 2.08270 R7 4.76754 -0.00347 0.00000 -0.13699 -0.13713 4.63040 R8 2.81326 -0.00088 0.00000 -0.00016 -0.00045 2.81282 R9 2.64186 -0.00115 0.00000 -0.00039 -0.00045 2.64141 R10 2.07869 0.00039 0.00000 -0.00079 -0.00079 2.07790 R11 2.07793 -0.00032 0.00000 -0.00019 -0.00019 2.07774 R12 2.06444 0.00339 0.00000 -0.00003 0.00056 2.06500 R13 2.67002 -0.00295 0.00000 -0.00504 -0.00431 2.66571 R14 2.81473 0.00170 0.00000 -0.00328 -0.00303 2.81170 R15 2.05973 -0.00055 0.00000 0.00416 0.00420 2.06393 R16 2.79719 0.00398 0.00000 0.01536 0.01521 2.81239 R17 2.30663 0.00000 0.00000 -0.00037 -0.00037 2.30626 R18 2.66057 0.00126 0.00000 0.00505 0.00503 2.66559 R19 2.30775 -0.00027 0.00000 -0.00125 -0.00125 2.30649 R20 2.65959 0.00382 0.00000 0.00435 0.00408 2.66367 R21 2.13051 -0.00116 0.00000 -0.00180 -0.00180 2.12871 R22 2.12214 -0.00230 0.00000 0.00084 0.00084 2.12298 R23 2.94413 -0.02291 0.00000 -0.05684 -0.05734 2.88678 R24 2.12780 -0.00173 0.00000 0.00009 0.00009 2.12788 R25 2.12311 0.00033 0.00000 0.00148 0.00148 2.12459 A1 2.11550 -0.00003 0.00000 -0.01088 -0.01017 2.10532 A2 1.45237 0.00239 0.00000 0.00015 -0.00003 1.45234 A3 2.07003 -0.00242 0.00000 0.01500 0.01394 2.08397 A4 1.39994 -0.00289 0.00000 0.00407 0.00437 1.40430 A5 2.02620 0.00252 0.00000 -0.00283 -0.00245 2.02376 A6 2.22732 0.00032 0.00000 -0.01343 -0.01314 2.21419 A7 2.10237 -0.00130 0.00000 0.00148 0.00143 2.10380 A8 1.41481 -0.00016 0.00000 0.01056 0.01114 1.42595 A9 2.08103 0.00360 0.00000 0.01222 0.01193 2.09296 A10 1.41408 0.00246 0.00000 0.00507 0.00547 1.41955 A11 2.04148 -0.00218 0.00000 -0.01596 -0.01551 2.02597 A12 2.21155 -0.00339 0.00000 -0.00965 -0.01118 2.20037 A13 2.08211 -0.00368 0.00000 -0.01559 -0.01639 2.06572 A14 2.09203 0.00264 0.00000 0.01262 0.01295 2.10497 A15 2.09397 0.00122 0.00000 0.00487 0.00524 2.09921 A16 2.05394 -0.00022 0.00000 0.00818 0.00635 2.06029 A17 2.11392 -0.00019 0.00000 -0.00533 -0.00437 2.10955 A18 2.10059 0.00057 0.00000 -0.00164 -0.00086 2.09973 A19 2.20858 -0.00335 0.00000 -0.00840 -0.00734 2.20124 A20 2.08401 0.00006 0.00000 0.01609 0.01495 2.09896 A21 1.85237 0.00366 0.00000 0.01509 0.01433 1.86669 A22 1.02017 0.00328 0.00000 0.08011 0.07901 1.09918 A23 2.15666 0.00477 0.00000 0.03364 0.03483 2.19149 A24 1.87970 -0.00254 0.00000 -0.01117 -0.01168 1.86802 A25 2.12623 -0.00181 0.00000 -0.02381 -0.02432 2.10191 A26 1.15672 -0.00372 0.00000 -0.03525 -0.03606 1.12066 A27 2.35378 -0.00030 0.00000 0.00039 0.00029 2.35406 A28 1.90668 -0.00087 0.00000 -0.00349 -0.00337 1.90331 A29 2.02267 0.00118 0.00000 0.00324 0.00314 2.02581 A30 2.36191 -0.00095 0.00000 -0.00805 -0.00789 2.35402 A31 1.89716 0.00128 0.00000 0.00615 0.00563 1.90279 A32 2.02385 -0.00033 0.00000 0.00234 0.00251 2.02636 A33 1.88620 -0.00151 0.00000 -0.00199 -0.00250 1.88370 A34 1.85381 0.00075 0.00000 0.01248 0.01308 1.86689 A35 1.95564 -0.00191 0.00000 -0.02443 -0.02327 1.93237 A36 1.95283 0.00412 0.00000 0.02770 0.02426 1.97709 A37 1.87130 0.00089 0.00000 -0.00971 -0.01014 1.86115 A38 1.89798 -0.00265 0.00000 0.00343 0.00368 1.90166 A39 1.92808 -0.00132 0.00000 -0.00942 -0.00804 1.92004 A40 1.98788 -0.00015 0.00000 -0.00005 -0.00363 1.98425 A41 1.90363 -0.00042 0.00000 -0.02246 -0.02151 1.88212 A42 1.92386 0.00039 0.00000 -0.00294 -0.00182 1.92204 A43 1.90711 -0.00067 0.00000 -0.00349 -0.00255 1.90456 A44 1.90490 -0.00026 0.00000 0.01015 0.01113 1.91603 A45 1.82974 0.00122 0.00000 0.02042 0.01986 1.84961 D1 2.92587 0.00141 0.00000 0.02040 0.01966 2.94553 D2 -0.03273 0.00038 0.00000 0.01307 0.01274 -0.01999 D3 1.63084 0.00330 0.00000 0.01218 0.01148 1.64232 D4 -1.32775 0.00228 0.00000 0.00484 0.00455 -1.32320 D5 -0.62828 0.00218 0.00000 0.02346 0.02287 -0.60541 D6 2.69632 0.00115 0.00000 0.01613 0.01594 2.71226 D7 -1.85740 -0.00184 0.00000 -0.04911 -0.04839 -1.90579 D8 2.27256 -0.00186 0.00000 -0.03663 -0.03666 2.23589 D9 0.25671 -0.00291 0.00000 -0.03380 -0.03461 0.22210 D10 -1.32405 -0.00006 0.00000 -0.14694 -0.14740 -1.47145 D11 2.92115 -0.00057 0.00000 -0.12982 -0.13068 2.79047 D12 0.74460 -0.00054 0.00000 -0.11990 -0.12050 0.62410 D13 1.42576 0.00015 0.00000 -0.14621 -0.14638 1.27938 D14 -0.61223 -0.00037 0.00000 -0.12908 -0.12966 -0.74189 D15 -2.78878 -0.00033 0.00000 -0.11916 -0.11949 -2.90826 D16 3.13536 -0.00157 0.00000 -0.15099 -0.15020 2.98516 D17 1.09737 -0.00208 0.00000 -0.13386 -0.13348 0.96389 D18 -1.07918 -0.00205 0.00000 -0.12394 -0.12330 -1.20248 D19 -2.91596 -0.00161 0.00000 -0.01794 -0.01783 -2.93380 D20 0.03991 -0.00043 0.00000 -0.00579 -0.00602 0.03389 D21 -1.62455 0.00169 0.00000 -0.00539 -0.00441 -1.62896 D22 1.33133 0.00286 0.00000 0.00676 0.00740 1.33873 D23 0.59659 -0.00155 0.00000 -0.00772 -0.00803 0.58856 D24 -2.73072 -0.00037 0.00000 0.00443 0.00379 -2.72694 D25 1.99530 0.00170 0.00000 -0.04284 -0.04237 1.95292 D26 -2.14150 -0.00033 0.00000 -0.04582 -0.04556 -2.18706 D27 -0.09845 -0.00191 0.00000 -0.06412 -0.06315 -0.16160 D28 -0.41765 0.00004 0.00000 -0.09987 -0.09979 -0.51744 D29 1.71774 -0.00124 0.00000 -0.12112 -0.12105 1.59669 D30 -2.56547 0.00019 0.00000 -0.11091 -0.11036 -2.67583 D31 3.08216 -0.00003 0.00000 -0.09339 -0.09364 2.98852 D32 -1.06563 -0.00131 0.00000 -0.11464 -0.11490 -1.18053 D33 0.93435 0.00012 0.00000 -0.10443 -0.10421 0.83014 D34 1.34967 0.00051 0.00000 -0.08095 -0.08151 1.26816 D35 -2.79812 -0.00077 0.00000 -0.10220 -0.10278 -2.90090 D36 -0.79814 0.00067 0.00000 -0.09199 -0.09209 -0.89023 D37 -0.06617 0.00224 0.00000 0.05178 0.05148 -0.01469 D38 2.89388 0.00317 0.00000 0.05864 0.05797 2.95185 D39 -3.02184 0.00090 0.00000 0.03878 0.03886 -2.98297 D40 -0.06178 0.00184 0.00000 0.04564 0.04536 -0.01643 D41 -1.94912 -0.00053 0.00000 0.01276 0.01299 -1.93612 D42 1.81109 -0.00258 0.00000 -0.03935 -0.03906 1.77203 D43 -0.01255 -0.00082 0.00000 -0.01371 -0.01356 -0.02611 D44 -2.65096 -0.00074 0.00000 -0.00182 -0.00148 -2.65245 D45 2.57526 0.00033 0.00000 0.03446 0.03426 2.60952 D46 -0.06316 0.00041 0.00000 0.04635 0.04633 -0.01683 D47 -0.48324 0.00023 0.00000 0.03574 0.03648 -0.44676 D48 2.67137 -0.00070 0.00000 0.02127 0.02213 2.69349 D49 -3.11846 0.00060 0.00000 0.00102 0.00052 -3.11794 D50 0.03615 -0.00033 0.00000 -0.01346 -0.01383 0.02231 D51 1.97999 -0.00287 0.00000 -0.02577 -0.02599 1.95401 D52 -1.73283 -0.00276 0.00000 -0.03244 -0.03284 -1.76567 D53 -3.04463 -0.00010 0.00000 -0.08711 -0.08674 -3.13137 D54 0.07042 -0.00032 0.00000 -0.06454 -0.06430 0.00612 D55 0.58953 -0.00233 0.00000 -0.09543 -0.09580 0.49372 D56 -2.57861 -0.00254 0.00000 -0.07287 -0.07336 -2.65197 D57 0.00758 0.00026 0.00000 -0.02623 -0.02601 -0.01843 D58 -3.12376 -0.00047 0.00000 -0.03763 -0.03732 3.12210 D59 -0.04702 0.00001 0.00000 0.05500 0.05492 0.00790 D60 3.07381 -0.00017 0.00000 0.07245 0.07244 -3.13693 D61 -0.21601 -0.00084 0.00000 0.14627 0.14633 -0.06968 D62 -2.34949 0.00031 0.00000 0.17799 0.17828 -2.17121 D63 1.94211 -0.00063 0.00000 0.15015 0.14987 2.09198 D64 1.82621 0.00085 0.00000 0.17995 0.17973 2.00594 D65 -0.30727 0.00199 0.00000 0.21166 0.21167 -0.09560 D66 -2.29886 0.00105 0.00000 0.18382 0.18326 -2.11559 D67 -2.40779 -0.00041 0.00000 0.16479 0.16504 -2.24276 D68 1.74191 0.00074 0.00000 0.19651 0.19698 1.93889 D69 -0.24968 -0.00021 0.00000 0.16867 0.16857 -0.08110 Item Value Threshold Converged? Maximum Force 0.022908 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.455293 0.001800 NO RMS Displacement 0.100820 0.001200 NO Predicted change in Energy=-4.103887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132920 5.775205 -2.140040 2 6 0 -4.414243 3.531029 -1.305990 3 6 0 -5.169398 4.541318 -1.901557 4 6 0 -4.509449 5.693011 -2.339561 5 1 0 -2.541443 6.568794 -2.625593 6 1 0 -4.853014 2.536250 -1.125555 7 1 0 -6.221717 4.369362 -2.170120 8 1 0 -5.033150 6.427323 -2.968374 9 6 0 -3.432168 3.045498 -3.194086 10 1 0 -4.379144 2.689194 -3.606874 11 6 0 -2.735807 4.205975 -3.591902 12 1 0 -3.043546 4.890890 -4.385029 13 6 0 -2.415379 2.075742 -2.704671 14 6 0 -1.292220 3.960787 -3.325747 15 8 0 -0.268250 4.610034 -3.466073 16 8 0 -2.451343 0.935115 -2.272113 17 8 0 -1.137809 2.668249 -2.785062 18 6 0 -2.534437 5.171881 -0.918363 19 1 0 -2.630260 5.934185 -0.094567 20 1 0 -1.435147 4.990427 -1.062390 21 6 0 -3.224671 3.880690 -0.482446 22 1 0 -3.563862 3.986322 0.586072 23 1 0 -2.486084 3.033079 -0.490265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715465 0.000000 3 C 2.393031 1.394863 0.000000 4 C 1.393340 2.398228 1.397776 0.000000 5 H 1.102448 3.804832 3.397210 2.172984 0.000000 6 H 3.805093 1.102117 2.173148 3.399557 4.884146 7 H 3.393813 2.171747 1.099578 2.170857 4.311540 8 H 2.173078 3.396333 2.171100 1.099492 2.519150 9 C 2.941405 2.182914 2.631744 2.983299 3.678341 10 H 3.637051 2.450303 2.638744 3.262818 4.403562 11 C 2.174416 2.915148 2.981960 2.631623 2.560165 12 H 2.414534 3.634351 3.287716 2.641251 2.482556 13 C 3.810472 2.840709 3.782681 4.195601 4.495516 14 C 2.843623 3.743145 4.171072 3.784670 2.975311 15 O 3.364866 4.797860 5.145258 4.519916 3.116176 16 O 4.889628 3.394870 4.530986 5.184393 5.645477 17 O 3.748292 3.696899 4.532404 4.551441 4.148478 18 C 1.488179 2.525138 2.882239 2.488384 2.205912 19 H 2.112322 3.228823 3.413578 2.937603 2.610884 20 H 2.158619 3.326288 3.853638 3.402370 2.481680 21 C 2.518972 1.488479 2.496451 2.895520 3.505108 22 H 3.288997 2.123755 3.012319 3.516568 4.246092 23 H 3.264875 2.152012 3.386252 3.819573 4.130856 6 7 8 9 10 6 H 0.000000 7 H 2.514908 0.000000 8 H 4.309162 2.507011 0.000000 9 C 2.560656 3.253107 3.748443 0.000000 10 H 2.530788 2.877899 3.848248 1.092753 0.000000 11 C 3.654232 3.768253 3.255911 1.410632 2.236382 12 H 4.409385 3.908783 2.885491 2.230436 2.690132 13 C 2.940704 4.476008 5.085127 1.487889 2.246478 14 C 4.421471 5.079602 4.495116 2.331194 3.350385 15 O 5.549654 6.097638 5.123915 3.540074 4.539702 16 O 3.105842 5.100998 6.108588 2.503152 2.928275 17 O 4.071135 5.396116 5.416449 2.360869 3.343960 18 C 3.516430 3.975798 3.467311 3.241349 4.098143 19 H 4.189215 4.433414 3.778337 4.312144 5.091646 20 H 4.208180 4.952175 4.317761 3.509268 4.520750 21 C 2.207398 3.474094 3.991963 2.844924 3.537587 22 H 2.587332 3.848053 4.555368 3.897702 4.464081 23 H 2.500557 4.308424 4.914210 2.864590 3.662674 11 12 13 14 15 11 C 0.000000 12 H 1.092183 0.000000 13 C 2.329752 3.338151 0.000000 14 C 1.488254 2.248181 2.280486 0.000000 15 O 2.503584 2.936942 3.407716 1.220544 0.000000 16 O 3.538543 4.523635 1.220422 3.407110 4.438070 17 O 2.359913 3.336445 1.410572 1.409552 2.233928 18 C 2.849796 3.515099 3.576472 2.967381 3.455735 19 H 3.902461 4.434787 4.663303 4.015616 4.324295 20 H 2.950510 3.692801 3.486162 2.490656 2.698896 21 C 3.164414 4.035277 2.975076 3.438770 4.263144 22 H 4.264902 5.079450 3.974709 4.523641 5.260224 23 H 3.325387 4.351025 2.413522 3.213396 4.032495 16 17 18 19 20 16 O 0.000000 17 O 2.234333 0.000000 18 C 4.448565 3.421010 0.000000 19 H 5.455677 4.486927 1.126467 0.000000 20 H 4.352199 2.906633 1.123435 1.804344 0.000000 21 C 3.532330 3.335723 1.527619 2.172697 2.184089 22 H 4.326290 4.357475 2.174532 2.264740 2.873513 23 H 2.752752 2.686456 2.181761 2.931514 2.294124 21 22 23 21 C 0.000000 22 H 1.126028 0.000000 23 H 1.124285 1.796880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.444974 1.314291 0.063552 2 6 0 -1.307198 -1.394102 0.202762 3 6 0 -2.263029 -0.822624 -0.637145 4 6 0 -2.328665 0.571352 -0.716530 5 1 0 -1.329416 2.398830 -0.097109 6 1 0 -1.088957 -2.473118 0.150255 7 1 0 -2.834245 -1.445463 -1.340605 8 1 0 -2.939557 1.054729 -1.492442 9 6 0 0.329343 -0.733133 -1.081749 10 1 0 -0.006416 -1.407044 -1.873722 11 6 0 0.271434 0.676048 -1.108913 12 1 0 -0.097966 1.280712 -1.940049 13 6 0 1.486382 -1.103338 -0.222667 14 6 0 1.378107 1.174439 -0.247646 15 8 0 1.778956 2.277644 0.086998 16 8 0 2.000407 -2.154748 0.123375 17 8 0 2.085441 0.072825 0.274811 18 6 0 -1.056774 0.810195 1.408864 19 1 0 -1.859708 1.138902 2.127320 20 1 0 -0.101201 1.290547 1.752738 21 6 0 -0.928678 -0.710823 1.469814 22 1 0 -1.595965 -1.104768 2.286805 23 1 0 0.119321 -0.992930 1.763294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178290 0.8756999 0.6728323 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0518786741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996814 -0.044102 -0.002991 0.066391 Ang= -9.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501686463551E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9989 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 -0.000318414 0.001089934 0.000041273 2 6 -0.001485648 0.002349753 -0.001307495 3 6 0.000284169 -0.002153708 0.001049102 4 6 0.000368812 -0.000463713 -0.000098738 5 1 -0.000160825 -0.000106952 0.000056507 6 1 -0.000106863 0.000230723 0.000456106 7 1 -0.000021030 0.000007545 -0.000056165 8 1 -0.000034754 0.000121851 0.000224254 9 6 0.002421731 0.001535064 -0.001263463 10 1 -0.000094728 0.000591827 0.000845455 11 6 -0.000685480 -0.002684787 -0.001492291 12 1 0.000059453 0.000769745 -0.000012940 13 6 0.000355114 0.000769342 0.001139957 14 6 -0.000321297 0.000105717 0.001165884 15 8 -0.000052940 -0.000142904 -0.000271481 16 8 -0.000034876 0.000060806 -0.000052369 17 8 -0.000525625 -0.000148761 -0.000072271 18 6 -0.002171277 -0.003582465 0.001353002 19 1 0.000589717 -0.000228890 0.000093988 20 1 -0.000371138 -0.000173147 -0.000735706 21 6 0.002797847 0.001731786 -0.000453404 22 1 -0.000532198 0.000398728 -0.000500967 23 1 0.000040250 -0.000077493 -0.000108238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582465 RMS 0.001041370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658711 RMS 0.000567392 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21607 0.00157 0.00407 0.00857 0.00915 Eigenvalues --- 0.00996 0.01257 0.01350 0.01447 0.01540 Eigenvalues --- 0.01710 0.02061 0.02283 0.02449 0.02879 Eigenvalues --- 0.03683 0.03875 0.04355 0.04525 0.04548 Eigenvalues --- 0.04855 0.05272 0.05526 0.06298 0.06451 Eigenvalues --- 0.07454 0.08402 0.08649 0.08880 0.09008 Eigenvalues --- 0.09208 0.09873 0.10583 0.11297 0.13736 Eigenvalues --- 0.16176 0.16566 0.18174 0.18935 0.23697 Eigenvalues --- 0.24326 0.26456 0.29820 0.31193 0.33369 Eigenvalues --- 0.34083 0.35113 0.35447 0.35495 0.36715 Eigenvalues --- 0.37952 0.38248 0.39345 0.39799 0.40578 Eigenvalues --- 0.41435 0.44358 0.45308 0.50500 0.53517 Eigenvalues --- 0.63376 0.95560 0.97673 Eigenvectors required to have negative eigenvalues: A26 A22 R5 D41 R13 1 0.32884 0.32543 -0.28737 0.28339 -0.26535 R7 R1 D51 R3 R9 1 0.26120 -0.25475 -0.23337 0.22666 0.18976 RFO step: Lambda0=4.251873038D-06 Lambda=-6.05268076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04042174 RMS(Int)= 0.00069266 Iteration 2 RMS(Cart)= 0.00091562 RMS(Int)= 0.00011119 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00016 0.00000 0.00201 0.00201 2.63505 R2 2.08332 -0.00019 0.00000 -0.00098 -0.00098 2.08234 R3 4.56281 0.00050 0.00000 0.02183 0.02183 4.58464 R4 2.81225 0.00035 0.00000 0.00290 0.00285 2.81510 R5 2.63591 -0.00220 0.00000 -0.00461 -0.00452 2.63138 R6 2.08270 -0.00009 0.00000 0.00044 0.00044 2.08314 R7 4.63040 -0.00076 0.00000 -0.02934 -0.02934 4.60106 R8 2.81282 -0.00010 0.00000 0.00334 0.00330 2.81612 R9 2.64141 0.00010 0.00000 -0.00049 -0.00040 2.64102 R10 2.07790 0.00003 0.00000 -0.00013 -0.00013 2.07777 R11 2.07774 -0.00003 0.00000 0.00004 0.00004 2.07778 R12 2.06500 0.00057 0.00000 -0.00140 -0.00140 2.06361 R13 2.66571 -0.00201 0.00000 -0.00292 -0.00286 2.66285 R14 2.81170 -0.00015 0.00000 0.00103 0.00099 2.81269 R15 2.06393 0.00014 0.00000 -0.00015 -0.00013 2.06380 R16 2.81239 -0.00006 0.00000 -0.00174 -0.00168 2.81071 R17 2.30626 -0.00007 0.00000 0.00038 0.00038 2.30665 R18 2.66559 -0.00087 0.00000 -0.00393 -0.00399 2.66160 R19 2.30649 -0.00009 0.00000 0.00023 0.00023 2.30673 R20 2.66367 -0.00031 0.00000 -0.00015 -0.00015 2.66352 R21 2.12871 -0.00014 0.00000 0.00019 0.00019 2.12890 R22 2.12298 -0.00024 0.00000 0.00131 0.00131 2.12429 R23 2.88678 -0.00366 0.00000 -0.01856 -0.01868 2.86810 R24 2.12788 -0.00028 0.00000 0.00068 0.00068 2.12856 R25 2.12459 0.00009 0.00000 -0.00129 -0.00129 2.12330 A1 2.10532 0.00016 0.00000 -0.00129 -0.00119 2.10413 A2 1.45234 0.00083 0.00000 -0.00707 -0.00705 1.44529 A3 2.08397 -0.00046 0.00000 0.00643 0.00619 2.09015 A4 1.40430 -0.00026 0.00000 0.00702 0.00707 1.41138 A5 2.02376 0.00037 0.00000 0.00013 0.00017 2.02393 A6 2.21419 -0.00070 0.00000 -0.01382 -0.01382 2.20037 A7 2.10380 -0.00040 0.00000 -0.00266 -0.00265 2.10115 A8 1.42595 0.00046 0.00000 0.01714 0.01715 1.44310 A9 2.09296 0.00083 0.00000 0.00286 0.00270 2.09566 A10 1.41955 0.00058 0.00000 -0.00160 -0.00151 1.41804 A11 2.02597 -0.00038 0.00000 -0.00639 -0.00638 2.01959 A12 2.20037 -0.00140 0.00000 -0.00102 -0.00117 2.19920 A13 2.06572 -0.00039 0.00000 -0.00527 -0.00540 2.06032 A14 2.10497 0.00029 0.00000 0.00387 0.00392 2.10889 A15 2.09921 0.00012 0.00000 0.00190 0.00197 2.10118 A16 2.06029 -0.00013 0.00000 0.00032 0.00011 2.06040 A17 2.10955 0.00001 0.00000 -0.00055 -0.00044 2.10910 A18 2.09973 0.00014 0.00000 0.00139 0.00146 2.10119 A19 2.20124 -0.00079 0.00000 -0.00810 -0.00808 2.19316 A20 2.09896 0.00057 0.00000 0.00729 0.00726 2.10623 A21 1.86669 0.00045 0.00000 -0.00017 -0.00013 1.86656 A22 1.09918 0.00002 0.00000 -0.00137 -0.00162 1.09756 A23 2.19149 0.00033 0.00000 0.00962 0.00938 2.20087 A24 1.86802 -0.00025 0.00000 0.00063 0.00046 1.86848 A25 2.10191 0.00027 0.00000 0.00860 0.00827 2.11018 A26 1.12066 -0.00109 0.00000 -0.00558 -0.00575 1.11491 A27 2.35406 -0.00003 0.00000 -0.00031 -0.00028 2.35378 A28 1.90331 -0.00004 0.00000 -0.00009 -0.00018 1.90313 A29 2.02581 0.00006 0.00000 0.00042 0.00045 2.02626 A30 2.35402 -0.00013 0.00000 0.00138 0.00135 2.35537 A31 1.90279 0.00021 0.00000 -0.00055 -0.00050 1.90229 A32 2.02636 -0.00008 0.00000 -0.00083 -0.00086 2.02551 A33 1.88370 -0.00037 0.00000 0.00068 0.00060 1.88430 A34 1.86689 0.00017 0.00000 0.00259 0.00273 1.86962 A35 1.93237 -0.00065 0.00000 -0.01201 -0.01191 1.92046 A36 1.97709 0.00063 0.00000 0.00801 0.00750 1.98459 A37 1.86115 0.00012 0.00000 -0.00821 -0.00831 1.85284 A38 1.90166 -0.00044 0.00000 0.00352 0.00357 1.90524 A39 1.92004 0.00015 0.00000 0.00526 0.00549 1.92553 A40 1.98425 -0.00012 0.00000 -0.00488 -0.00543 1.97882 A41 1.88212 -0.00017 0.00000 -0.01313 -0.01307 1.86905 A42 1.92204 -0.00004 0.00000 0.00500 0.00523 1.92727 A43 1.90456 -0.00006 0.00000 -0.00034 -0.00026 1.90430 A44 1.91603 0.00018 0.00000 0.00896 0.00907 1.92509 A45 1.84961 0.00022 0.00000 0.00458 0.00451 1.85412 D1 2.94553 0.00017 0.00000 -0.00261 -0.00271 2.94282 D2 -0.01999 0.00006 0.00000 -0.01020 -0.01024 -0.03023 D3 1.64232 -0.00001 0.00000 -0.00681 -0.00696 1.63536 D4 -1.32320 -0.00011 0.00000 -0.01439 -0.01450 -1.33770 D5 -0.60541 0.00044 0.00000 0.01209 0.01205 -0.59336 D6 2.71226 0.00033 0.00000 0.00451 0.00451 2.71677 D7 -1.90579 -0.00018 0.00000 -0.02082 -0.02073 -1.92652 D8 2.23589 -0.00018 0.00000 -0.01967 -0.01964 2.21625 D9 0.22210 -0.00034 0.00000 -0.02275 -0.02275 0.19935 D10 -1.47145 -0.00029 0.00000 -0.05997 -0.06004 -1.53148 D11 2.79047 -0.00019 0.00000 -0.04540 -0.04557 2.74490 D12 0.62410 -0.00036 0.00000 -0.04902 -0.04913 0.57497 D13 1.27938 -0.00007 0.00000 -0.04634 -0.04634 1.23304 D14 -0.74189 0.00003 0.00000 -0.03178 -0.03187 -0.77376 D15 -2.90826 -0.00014 0.00000 -0.03540 -0.03543 -2.94370 D16 2.98516 -0.00054 0.00000 -0.04473 -0.04464 2.94052 D17 0.96389 -0.00044 0.00000 -0.03016 -0.03017 0.93372 D18 -1.20248 -0.00060 0.00000 -0.03379 -0.03373 -1.23621 D19 -2.93380 -0.00032 0.00000 -0.01423 -0.01420 -2.94800 D20 0.03389 -0.00021 0.00000 -0.01080 -0.01081 0.02308 D21 -1.62896 0.00080 0.00000 -0.00416 -0.00415 -1.63312 D22 1.33873 0.00090 0.00000 -0.00073 -0.00076 1.33796 D23 0.58856 -0.00037 0.00000 0.00583 0.00584 0.59440 D24 -2.72694 -0.00026 0.00000 0.00926 0.00923 -2.71771 D25 1.95292 0.00051 0.00000 -0.01794 -0.01808 1.93484 D26 -2.18706 -0.00019 0.00000 -0.02501 -0.02508 -2.21214 D27 -0.16160 -0.00050 0.00000 -0.03437 -0.03438 -0.19598 D28 -0.51744 0.00007 0.00000 -0.04538 -0.04540 -0.56284 D29 1.59669 -0.00020 0.00000 -0.05822 -0.05819 1.53850 D30 -2.67583 -0.00005 0.00000 -0.05744 -0.05738 -2.73321 D31 2.98852 0.00004 0.00000 -0.02686 -0.02693 2.96159 D32 -1.18053 -0.00023 0.00000 -0.03970 -0.03972 -1.22026 D33 0.83014 -0.00008 0.00000 -0.03892 -0.03892 0.79122 D34 1.26816 0.00040 0.00000 -0.01886 -0.01900 1.24915 D35 -2.90090 0.00013 0.00000 -0.03170 -0.03180 -2.93270 D36 -0.89023 0.00028 0.00000 -0.03093 -0.03099 -0.92122 D37 -0.01469 0.00034 0.00000 0.01237 0.01230 -0.00240 D38 2.95185 0.00043 0.00000 0.01971 0.01960 2.97145 D39 -2.98297 0.00022 0.00000 0.00874 0.00872 -2.97426 D40 -0.01643 0.00031 0.00000 0.01608 0.01602 -0.00041 D41 -1.93612 -0.00079 0.00000 -0.02383 -0.02365 -1.95978 D42 1.77203 -0.00148 0.00000 -0.02190 -0.02178 1.75025 D43 -0.02611 0.00005 0.00000 0.05028 0.05028 0.02417 D44 -2.65245 -0.00068 0.00000 0.01155 0.01148 -2.64097 D45 2.60952 0.00076 0.00000 0.05099 0.05104 2.66056 D46 -0.01683 0.00004 0.00000 0.01225 0.01225 -0.00458 D47 -0.44676 0.00016 0.00000 -0.03285 -0.03281 -0.47957 D48 2.69349 0.00007 0.00000 -0.02539 -0.02534 2.66815 D49 -3.11794 -0.00004 0.00000 -0.02833 -0.02835 3.13690 D50 0.02231 -0.00012 0.00000 -0.02087 -0.02087 0.00144 D51 1.95401 -0.00007 0.00000 -0.01853 -0.01881 1.93520 D52 -1.76567 0.00061 0.00000 0.02292 0.02291 -1.74275 D53 -3.13137 0.00006 0.00000 0.00097 0.00098 -3.13039 D54 0.00612 0.00006 0.00000 0.00018 0.00018 0.00630 D55 0.49372 -0.00066 0.00000 -0.03591 -0.03594 0.45778 D56 -2.65197 -0.00065 0.00000 -0.03670 -0.03675 -2.68872 D57 -0.01843 0.00017 0.00000 0.02094 0.02095 0.00252 D58 3.12210 0.00010 0.00000 0.02683 0.02685 -3.13423 D59 0.00790 -0.00014 0.00000 -0.01326 -0.01328 -0.00538 D60 -3.13693 -0.00014 0.00000 -0.01387 -0.01390 3.13235 D61 -0.06968 -0.00017 0.00000 0.06029 0.06021 -0.00947 D62 -2.17121 0.00016 0.00000 0.08051 0.08050 -2.09071 D63 2.09198 -0.00017 0.00000 0.07020 0.07011 2.16208 D64 2.00594 0.00013 0.00000 0.07100 0.07092 2.07686 D65 -0.09560 0.00046 0.00000 0.09122 0.09122 -0.00438 D66 -2.11559 0.00013 0.00000 0.08091 0.08082 -2.03478 D67 -2.24276 0.00011 0.00000 0.06611 0.06609 -2.17667 D68 1.93889 0.00044 0.00000 0.08633 0.08638 2.02528 D69 -0.08110 0.00011 0.00000 0.07602 0.07599 -0.00512 Item Value Threshold Converged? Maximum Force 0.003659 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.192090 0.001800 NO RMS Displacement 0.040472 0.001200 NO Predicted change in Energy=-3.332365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129216 5.762090 -2.135367 2 6 0 -4.423081 3.525536 -1.324565 3 6 0 -5.175191 4.539569 -1.911964 4 6 0 -4.507978 5.693500 -2.332037 5 1 0 -2.534323 6.558152 -2.611427 6 1 0 -4.868393 2.533109 -1.145774 7 1 0 -6.227124 4.374422 -2.185968 8 1 0 -5.028718 6.446664 -2.940728 9 6 0 -3.425166 3.052806 -3.189429 10 1 0 -4.361766 2.675608 -3.605356 11 6 0 -2.744506 4.210717 -3.615521 12 1 0 -3.070116 4.896194 -4.400898 13 6 0 -2.397299 2.115424 -2.660110 14 6 0 -1.298659 3.991653 -3.343883 15 8 0 -0.282538 4.649991 -3.499182 16 8 0 -2.422061 0.997588 -2.170463 17 8 0 -1.127717 2.715009 -2.771545 18 6 0 -2.520760 5.122131 -0.935613 19 1 0 -2.547785 5.882302 -0.104615 20 1 0 -1.434371 4.903904 -1.124808 21 6 0 -3.240219 3.864422 -0.483874 22 1 0 -3.613347 4.010990 0.568760 23 1 0 -2.525126 2.998580 -0.445940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708073 0.000000 3 C 2.393842 1.392469 0.000000 4 C 1.394406 2.392128 1.397566 0.000000 5 H 1.101928 3.797392 3.396779 2.172785 0.000000 6 H 3.798729 1.102352 2.169574 3.394877 4.878216 7 H 3.394881 2.171910 1.099507 2.171812 4.311203 8 H 2.173788 3.392899 2.171824 1.099514 2.518506 9 C 2.922132 2.167262 2.627731 2.980079 3.662669 10 H 3.634064 2.434778 2.646429 3.278779 4.404724 11 C 2.178444 2.921569 2.986383 2.637387 2.561803 12 H 2.426088 3.629469 3.279225 2.642599 2.500277 13 C 3.756225 2.806401 3.762032 4.167160 4.445107 14 C 2.818847 3.749256 4.168705 3.770920 2.941135 15 O 3.346689 4.810140 5.144852 4.506160 3.082163 16 O 4.816822 3.333188 4.493571 5.140890 5.579151 17 O 3.700732 3.689190 4.522161 4.526669 4.095598 18 C 1.489689 2.513807 2.887671 2.495094 2.206965 19 H 2.115766 3.249517 3.460159 2.973114 2.596355 20 H 2.151793 3.297301 3.840064 3.395280 2.481224 21 C 2.518113 1.490225 2.497875 2.892826 3.504419 22 H 3.257765 2.115660 2.978715 3.470710 4.214963 23 H 3.294856 2.156826 3.398046 3.840789 4.166531 6 7 8 9 10 6 H 0.000000 7 H 2.513680 0.000000 8 H 4.308535 2.509986 0.000000 9 C 2.555292 3.256466 3.761848 0.000000 10 H 2.515258 2.894856 3.886826 1.092013 0.000000 11 C 3.664002 3.768163 3.266868 1.409117 2.229841 12 H 4.406110 3.891640 2.893471 2.234233 2.689284 13 C 2.928136 4.471626 5.075702 1.488413 2.250872 14 C 4.438697 5.077110 4.483631 2.329661 3.344094 15 O 5.572233 6.094142 5.105499 3.538793 4.533162 16 O 3.064695 5.087411 6.089368 2.503684 2.938899 17 O 4.082753 5.394488 5.401081 2.359450 3.340040 18 C 3.501225 3.982411 3.473431 3.190571 4.062303 19 H 4.205511 4.488126 3.810126 4.276906 5.082185 20 H 4.172962 4.937297 4.312424 3.413575 4.437124 21 C 2.204871 3.475461 3.987835 2.830717 3.523464 22 H 2.588223 3.814766 4.500254 3.882978 4.445967 23 H 2.489444 4.315719 4.937735 2.887862 3.668715 11 12 13 14 15 11 C 0.000000 12 H 1.092116 0.000000 13 C 2.328865 3.348986 0.000000 14 C 1.487363 2.252451 2.279208 0.000000 15 O 2.503554 2.940118 3.405919 1.220667 0.000000 16 O 3.537847 4.538055 1.220625 3.406372 4.436564 17 O 2.358695 3.344439 1.408460 1.409472 2.233369 18 C 2.839479 3.515827 3.468345 2.927674 3.435758 19 H 3.893502 4.438838 4.554401 3.953192 4.262983 20 H 2.898382 3.661761 3.325659 2.403106 2.651197 21 C 3.189493 4.054203 2.916421 3.459117 4.296170 22 H 4.278199 5.077025 3.936692 4.546089 5.296297 23 H 3.400537 4.420368 2.387227 3.299771 4.132632 16 17 18 19 20 16 O 0.000000 17 O 2.232972 0.000000 18 C 4.306559 3.332483 0.000000 19 H 5.305089 4.377311 1.126565 0.000000 20 H 4.162720 2.756273 1.124126 1.799374 0.000000 21 C 3.425304 3.319224 1.517735 2.166828 2.180001 22 H 4.243006 4.360683 2.165991 2.256250 2.900587 23 H 2.643591 2.727930 2.179282 2.903941 2.298014 21 22 23 21 C 0.000000 22 H 1.126386 0.000000 23 H 1.123602 1.799671 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.368457 1.354510 0.137877 2 6 0 -1.356396 -1.353531 0.142971 3 6 0 -2.300326 -0.705219 -0.649279 4 6 0 -2.306226 0.692328 -0.653622 5 1 0 -1.208672 2.439245 0.028030 6 1 0 -1.193323 -2.438931 0.040534 7 1 0 -2.910882 -1.266252 -1.371345 8 1 0 -2.921185 1.243700 -1.379394 9 6 0 0.286212 -0.703862 -1.112734 10 1 0 -0.070345 -1.341466 -1.924412 11 6 0 0.290239 0.705245 -1.116236 12 1 0 -0.080171 1.347792 -1.917889 13 6 0 1.414726 -1.138762 -0.245155 14 6 0 1.415804 1.140445 -0.246782 15 8 0 1.864561 2.218814 0.107854 16 8 0 1.862623 -2.217749 0.108539 17 8 0 2.073518 0.000264 0.257212 18 6 0 -0.948148 0.761790 1.438337 19 1 0 -1.674128 1.126128 2.218951 20 1 0 0.058990 1.162312 1.736522 21 6 0 -0.933813 -0.755875 1.441046 22 1 0 -1.649510 -1.129975 2.226267 23 1 0 0.081904 -1.135588 1.735357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194100 0.8892310 0.6810706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2082904045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.015313 -0.005415 0.020234 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503051455285E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 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 -0.002097080 0.000478143 -0.000082847 2 6 -0.000415400 -0.001796448 0.000959739 3 6 -0.000256050 0.000855571 0.000002569 4 6 0.001508876 0.000675956 0.000193100 5 1 0.000016874 0.000244096 0.000193235 6 1 -0.000067492 -0.000162194 0.000134102 7 1 0.000012939 0.000013285 0.000021959 8 1 0.000120047 -0.000069010 0.000012892 9 6 0.001430214 -0.000219510 -0.001774580 10 1 -0.000573710 -0.000332708 0.000594093 11 6 -0.000285552 -0.000191979 0.000614649 12 1 0.000358256 -0.000090387 -0.000212126 13 6 -0.000610922 -0.000897539 -0.000438752 14 6 0.000277023 0.000305805 -0.000839175 15 8 -0.000035810 -0.000148538 -0.000461194 16 8 -0.000026874 -0.000388492 -0.000416756 17 8 0.000978822 0.000083716 0.000663853 18 6 0.001732777 0.003027669 -0.000740377 19 1 0.000072400 0.000048529 0.000094466 20 1 0.000104042 -0.000345702 0.000353431 21 6 -0.002468217 -0.000883831 0.000723287 22 1 0.000095689 -0.000155946 0.000271597 23 1 0.000129148 -0.000050488 0.000132834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027669 RMS 0.000799862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233308 RMS 0.000710701 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21279 -0.00224 0.00667 0.00872 0.00947 Eigenvalues --- 0.00995 0.01240 0.01255 0.01410 0.01551 Eigenvalues --- 0.01672 0.02039 0.02281 0.02507 0.02628 Eigenvalues --- 0.03651 0.03870 0.04364 0.04497 0.04541 Eigenvalues --- 0.04843 0.05269 0.05625 0.06119 0.06453 Eigenvalues --- 0.07468 0.08465 0.08663 0.08873 0.09006 Eigenvalues --- 0.09223 0.09881 0.10560 0.11290 0.13790 Eigenvalues --- 0.16188 0.16596 0.18224 0.18947 0.23733 Eigenvalues --- 0.24498 0.26494 0.29887 0.31183 0.33364 Eigenvalues --- 0.34064 0.35113 0.35446 0.35481 0.36727 Eigenvalues --- 0.37947 0.38243 0.39345 0.39799 0.40570 Eigenvalues --- 0.41424 0.44411 0.45301 0.50512 0.53531 Eigenvalues --- 0.63358 0.95558 0.97671 Eigenvectors required to have negative eigenvalues: A22 A26 R5 D41 R13 1 0.32596 0.32313 -0.29066 0.26939 -0.26415 R7 R1 R3 D51 R9 1 0.26299 -0.25660 0.25235 -0.24182 0.18879 RFO step: Lambda0=9.676959334D-05 Lambda=-2.47195215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07920500 RMS(Int)= 0.00345319 Iteration 2 RMS(Cart)= 0.00410783 RMS(Int)= 0.00083964 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00083961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 -0.00118 0.00000 -0.01148 -0.01117 2.62388 R2 2.08234 0.00010 0.00000 0.00216 0.00216 2.08451 R3 4.58464 0.00129 0.00000 0.09194 0.09216 4.67680 R4 2.81510 0.00043 0.00000 -0.00756 -0.00756 2.80755 R5 2.63138 0.00113 0.00000 0.03506 0.03475 2.66614 R6 2.08314 0.00020 0.00000 -0.00196 -0.00196 2.08118 R7 4.60106 0.00153 0.00000 -0.04544 -0.04565 4.55541 R8 2.81612 0.00014 0.00000 -0.00751 -0.00790 2.80822 R9 2.64102 0.00092 0.00000 -0.00390 -0.00391 2.63711 R10 2.07777 -0.00002 0.00000 -0.00122 -0.00122 2.07655 R11 2.07778 -0.00011 0.00000 0.00095 0.00095 2.07872 R12 2.06361 0.00010 0.00000 0.00143 0.00195 2.06556 R13 2.66285 -0.00030 0.00000 0.00479 0.00556 2.66841 R14 2.81269 0.00037 0.00000 0.00494 0.00502 2.81771 R15 2.06380 -0.00007 0.00000 -0.00868 -0.00855 2.05525 R16 2.81071 0.00024 0.00000 -0.00256 -0.00251 2.80820 R17 2.30665 0.00019 0.00000 -0.00112 -0.00112 2.30552 R18 2.66160 0.00102 0.00000 0.00525 0.00506 2.66667 R19 2.30673 -0.00005 0.00000 -0.00061 -0.00061 2.30611 R20 2.66352 0.00066 0.00000 0.00006 -0.00013 2.66338 R21 2.12890 0.00010 0.00000 -0.00167 -0.00167 2.12723 R22 2.12429 0.00011 0.00000 0.00032 0.00032 2.12461 R23 2.86810 0.00323 0.00000 0.04866 0.04806 2.91617 R24 2.12856 0.00020 0.00000 0.00097 0.00097 2.12953 R25 2.12330 0.00013 0.00000 0.00070 0.00070 2.12400 A1 2.10413 0.00008 0.00000 0.00048 0.00048 2.10461 A2 1.44529 -0.00027 0.00000 -0.01758 -0.01690 1.42839 A3 2.09015 -0.00018 0.00000 0.01974 0.01892 2.10908 A4 1.41138 0.00010 0.00000 0.00744 0.00768 1.41906 A5 2.02393 0.00000 0.00000 -0.00859 -0.00830 2.01563 A6 2.20037 0.00050 0.00000 -0.02019 -0.02093 2.17943 A7 2.10115 0.00066 0.00000 0.01934 0.01983 2.12097 A8 1.44310 0.00002 0.00000 0.04283 0.04356 1.48666 A9 2.09566 -0.00112 0.00000 -0.04343 -0.04513 2.05053 A10 1.41804 -0.00008 0.00000 -0.06150 -0.06101 1.35703 A11 2.01959 0.00036 0.00000 0.01506 0.01614 2.03573 A12 2.19920 0.00066 0.00000 0.04994 0.04998 2.24918 A13 2.06032 0.00043 0.00000 0.00054 -0.00075 2.05957 A14 2.10889 -0.00023 0.00000 -0.00655 -0.00588 2.10301 A15 2.10118 -0.00021 0.00000 0.00491 0.00553 2.10671 A16 2.06040 0.00059 0.00000 0.00671 0.00602 2.06642 A17 2.10910 -0.00034 0.00000 -0.00563 -0.00544 2.10366 A18 2.10119 -0.00026 0.00000 -0.00404 -0.00367 2.09752 A19 2.19316 0.00104 0.00000 0.03451 0.03539 2.22855 A20 2.10623 -0.00118 0.00000 -0.03950 -0.04024 2.06598 A21 1.86656 0.00021 0.00000 -0.00397 -0.00408 1.86248 A22 1.09756 0.00300 0.00000 0.01416 0.01308 1.11064 A23 2.20087 0.00083 0.00000 0.00522 0.00484 2.20571 A24 1.86848 0.00020 0.00000 0.00247 0.00166 1.87014 A25 2.11018 -0.00118 0.00000 -0.03674 -0.03756 2.07262 A26 1.11491 0.00302 0.00000 -0.02639 -0.02722 1.08769 A27 2.35378 -0.00001 0.00000 -0.00059 -0.00063 2.35315 A28 1.90313 -0.00016 0.00000 0.00146 0.00135 1.90448 A29 2.02626 0.00017 0.00000 -0.00077 -0.00080 2.02545 A30 2.35537 -0.00010 0.00000 -0.00171 -0.00170 2.35368 A31 1.90229 0.00000 0.00000 0.00235 0.00221 1.90450 A32 2.02551 0.00010 0.00000 -0.00057 -0.00056 2.02495 A33 1.88430 -0.00025 0.00000 -0.00196 -0.00239 1.88190 A34 1.86962 0.00001 0.00000 0.01797 0.01870 1.88832 A35 1.92046 0.00057 0.00000 0.01686 0.01822 1.93868 A36 1.98459 -0.00039 0.00000 -0.01596 -0.01989 1.96470 A37 1.85284 -0.00009 0.00000 0.00089 0.00000 1.85284 A38 1.90524 0.00021 0.00000 -0.01085 -0.00892 1.89632 A39 1.92553 -0.00029 0.00000 -0.00740 -0.00673 1.91881 A40 1.97882 0.00031 0.00000 0.00952 0.00474 1.98357 A41 1.86905 0.00003 0.00000 -0.00322 -0.00162 1.86743 A42 1.92727 -0.00010 0.00000 0.00304 0.00437 1.93164 A43 1.90430 0.00005 0.00000 -0.01437 -0.01289 1.89141 A44 1.92509 -0.00025 0.00000 -0.00626 -0.00492 1.92018 A45 1.85412 -0.00006 0.00000 0.01126 0.01050 1.86462 D1 2.94282 -0.00006 0.00000 -0.03915 -0.03845 2.90438 D2 -0.03023 -0.00001 0.00000 -0.01895 -0.01857 -0.04881 D3 1.63536 0.00001 0.00000 -0.03657 -0.03655 1.59880 D4 -1.33770 0.00006 0.00000 -0.01637 -0.01668 -1.35438 D5 -0.59336 -0.00037 0.00000 -0.00721 -0.00613 -0.59948 D6 2.71677 -0.00031 0.00000 0.01299 0.01375 2.73052 D7 -1.92652 -0.00004 0.00000 -0.02366 -0.02364 -1.95016 D8 2.21625 -0.00016 0.00000 -0.02707 -0.02675 2.18950 D9 0.19935 -0.00032 0.00000 -0.01834 -0.01853 0.18082 D10 -1.53148 0.00012 0.00000 -0.09236 -0.09185 -1.62333 D11 2.74490 -0.00007 0.00000 -0.11182 -0.11216 2.63274 D12 0.57497 0.00016 0.00000 -0.10339 -0.10258 0.47239 D13 1.23304 -0.00015 0.00000 -0.06021 -0.05955 1.17349 D14 -0.77376 -0.00034 0.00000 -0.07967 -0.07987 -0.85363 D15 -2.94370 -0.00012 0.00000 -0.07124 -0.07028 -3.01398 D16 2.94052 0.00028 0.00000 -0.06884 -0.06778 2.87274 D17 0.93372 0.00009 0.00000 -0.08830 -0.08810 0.84563 D18 -1.23621 0.00032 0.00000 -0.07987 -0.07851 -1.31473 D19 -2.94800 0.00009 0.00000 0.01659 0.01625 -2.93175 D20 0.02308 0.00000 0.00000 0.00983 0.00973 0.03281 D21 -1.63312 -0.00018 0.00000 -0.03499 -0.03407 -1.66719 D22 1.33796 -0.00027 0.00000 -0.04174 -0.04059 1.29737 D23 0.59440 0.00029 0.00000 0.03917 0.03807 0.63247 D24 -2.71771 0.00020 0.00000 0.03241 0.03155 -2.68616 D25 1.93484 -0.00070 0.00000 -0.07715 -0.07599 1.85885 D26 -2.21214 0.00000 0.00000 -0.05293 -0.05277 -2.26491 D27 -0.19598 0.00051 0.00000 -0.07033 -0.07094 -0.26692 D28 -0.56284 -0.00010 0.00000 -0.14222 -0.14187 -0.70470 D29 1.53850 0.00018 0.00000 -0.15654 -0.15617 1.38233 D30 -2.73321 0.00007 0.00000 -0.14343 -0.14234 -2.87555 D31 2.96159 0.00001 0.00000 -0.12240 -0.12283 2.83877 D32 -1.22026 0.00029 0.00000 -0.13673 -0.13713 -1.35739 D33 0.79122 0.00019 0.00000 -0.12362 -0.12330 0.66792 D34 1.24915 -0.00056 0.00000 -0.07972 -0.08082 1.16834 D35 -2.93270 -0.00029 0.00000 -0.09404 -0.09512 -3.02782 D36 -0.92122 -0.00039 0.00000 -0.08093 -0.08129 -1.00251 D37 -0.00240 -0.00014 0.00000 0.02742 0.02763 0.02523 D38 2.97145 -0.00020 0.00000 0.00715 0.00764 2.97910 D39 -2.97426 -0.00004 0.00000 0.03531 0.03532 -2.93894 D40 -0.00041 -0.00011 0.00000 0.01504 0.01533 0.01493 D41 -1.95978 0.00246 0.00000 0.00960 0.01005 -1.94973 D42 1.75025 0.00230 0.00000 0.03222 0.03295 1.78320 D43 0.02417 -0.00035 0.00000 -0.01260 -0.01265 0.01152 D44 -2.64097 0.00035 0.00000 0.06010 0.06074 -2.58022 D45 2.66056 -0.00063 0.00000 -0.04448 -0.04512 2.61544 D46 -0.00458 0.00007 0.00000 0.02823 0.02828 0.02370 D47 -0.47957 0.00061 0.00000 0.02150 0.02220 -0.45738 D48 2.66815 0.00048 0.00000 -0.00114 -0.00031 2.66785 D49 3.13690 0.00013 0.00000 0.02636 0.02601 -3.12028 D50 0.00144 0.00000 0.00000 0.00371 0.00351 0.00495 D51 1.93520 -0.00174 0.00000 0.04090 0.04036 1.97556 D52 -1.74275 -0.00209 0.00000 -0.02932 -0.02922 -1.77198 D53 -3.13039 -0.00030 0.00000 -0.06874 -0.06837 3.08443 D54 0.00630 -0.00012 0.00000 -0.05138 -0.05137 -0.04508 D55 0.45778 -0.00028 0.00000 -0.01364 -0.01442 0.44336 D56 -2.68872 -0.00009 0.00000 0.00372 0.00257 -2.68614 D57 0.00252 -0.00007 0.00000 -0.03598 -0.03564 -0.03312 D58 -3.13423 -0.00017 0.00000 -0.05385 -0.05340 3.09555 D59 -0.00538 0.00012 0.00000 0.05361 0.05336 0.04798 D60 3.13235 0.00026 0.00000 0.06728 0.06676 -3.08408 D61 -0.00947 0.00027 0.00000 0.17171 0.17203 0.16255 D62 -2.09071 0.00000 0.00000 0.17960 0.17992 -1.91079 D63 2.16208 0.00018 0.00000 0.17795 0.17749 2.33957 D64 2.07686 0.00019 0.00000 0.17658 0.17679 2.25365 D65 -0.00438 -0.00008 0.00000 0.18447 0.18468 0.18030 D66 -2.03478 0.00010 0.00000 0.18282 0.18226 -1.85252 D67 -2.17667 0.00004 0.00000 0.16710 0.16789 -2.00878 D68 2.02528 -0.00023 0.00000 0.17499 0.17578 2.20106 D69 -0.00512 -0.00005 0.00000 0.17334 0.17335 0.16823 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.388585 0.001800 NO RMS Displacement 0.079217 0.001200 NO Predicted change in Energy=-1.317833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122410 5.761166 -2.096796 2 6 0 -4.436042 3.506887 -1.333031 3 6 0 -5.177659 4.550854 -1.925198 4 6 0 -4.495158 5.709319 -2.298779 5 1 0 -2.514521 6.549346 -2.572204 6 1 0 -4.865379 2.502182 -1.194711 7 1 0 -6.219245 4.388529 -2.235443 8 1 0 -5.001268 6.480250 -2.898402 9 6 0 -3.407613 3.037446 -3.173556 10 1 0 -4.328093 2.593433 -3.561268 11 6 0 -2.766781 4.216872 -3.611968 12 1 0 -3.104197 4.876565 -4.408087 13 6 0 -2.336599 2.127063 -2.676140 14 6 0 -1.306733 4.020806 -3.416724 15 8 0 -0.309178 4.678499 -3.664830 16 8 0 -2.313615 0.998870 -2.212322 17 8 0 -1.085925 2.765781 -2.814585 18 6 0 -2.498983 5.091744 -0.926117 19 1 0 -2.419032 5.843986 -0.092514 20 1 0 -1.447383 4.768489 -1.157823 21 6 0 -3.321963 3.886092 -0.425638 22 1 0 -3.782864 4.157842 0.566137 23 1 0 -2.644821 3.008341 -0.240309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718591 0.000000 3 C 2.391307 1.410859 0.000000 4 C 1.388496 2.405591 1.395497 0.000000 5 H 1.103073 3.805831 3.391886 2.168716 0.000000 6 H 3.804297 1.101316 2.197314 3.412002 4.878889 7 H 3.390242 2.184365 1.098864 2.172780 4.302036 8 H 2.165586 3.407456 2.168135 1.100014 2.509002 9 C 2.942687 2.159994 2.642322 3.014448 3.673238 10 H 3.692273 2.410620 2.688863 3.366085 4.462795 11 C 2.192501 2.912742 2.961261 2.634226 2.566160 12 H 2.474858 3.620193 3.251165 2.660344 2.552721 13 C 3.762957 2.848775 3.809238 4.199325 4.427081 14 C 2.840378 3.794531 4.182065 3.777159 2.926684 15 O 3.397819 4.882722 5.171530 4.522291 3.091510 16 O 4.831869 3.401177 4.571847 5.191814 5.565758 17 O 3.692536 3.737315 4.551898 4.533579 4.051543 18 C 1.485691 2.535655 2.909644 2.500063 2.198738 19 H 2.125734 3.327048 3.555411 3.032497 2.579828 20 H 2.161665 3.248757 3.814602 3.387606 2.512112 21 C 2.519621 1.486045 2.476731 2.865170 3.514630 22 H 3.177745 2.111214 2.882128 3.334995 4.144535 23 H 3.354501 2.156632 3.410786 3.867341 4.241865 6 7 8 9 10 6 H 0.000000 7 H 2.544481 0.000000 8 H 4.329672 2.509637 0.000000 9 C 2.515436 3.257416 3.803728 0.000000 10 H 2.428497 2.925172 3.999987 1.093047 0.000000 11 C 3.631447 3.720725 3.259599 1.412062 2.252958 12 H 4.366377 3.829110 2.906860 2.235730 2.725383 13 C 2.954670 4.514795 5.108825 1.491069 2.228677 14 C 4.461785 5.065907 4.468458 2.332343 3.344683 15 O 5.621105 6.087374 5.084233 3.540439 4.528786 16 O 3.131610 5.171486 6.143266 2.505313 2.901794 17 O 4.120406 5.414765 5.397612 2.364930 3.331500 18 C 3.518210 4.006144 3.475527 3.177535 4.065860 19 H 4.285687 4.599143 3.865978 4.283314 5.122779 20 H 4.101245 4.906761 4.311594 3.301846 4.336578 21 C 2.211066 3.452836 3.957813 2.877254 3.537717 22 H 2.648327 3.719949 4.345242 3.921913 4.447485 23 H 2.469405 4.319952 4.967137 3.030946 3.746241 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 C 2.329835 3.338953 0.000000 14 C 1.486036 2.223961 2.279331 0.000000 15 O 2.501141 2.898930 3.405551 1.220342 0.000000 16 O 3.538348 4.525806 1.220031 3.405362 4.434774 17 O 2.359398 3.326872 1.411139 1.409402 2.232655 18 C 2.837413 3.540721 3.446488 2.961670 3.530803 19 H 3.892940 4.475437 4.527410 3.951148 4.309442 20 H 2.840408 3.649786 3.173819 2.383578 2.754759 21 C 3.251206 4.109545 3.021570 3.609140 4.494124 22 H 4.300287 5.071495 4.090001 4.691821 5.498970 23 H 3.583783 4.590388 2.608625 3.592377 4.469004 16 17 18 19 20 16 O 0.000000 17 O 2.234259 0.000000 18 C 4.294217 3.312574 0.000000 19 H 5.289599 4.319977 1.125680 0.000000 20 H 4.009034 2.624186 1.124297 1.798800 0.000000 21 C 3.541901 3.458617 1.543169 2.181652 2.197446 22 H 4.456191 4.543192 2.178840 2.266482 2.966378 23 H 2.834873 3.019252 2.198219 2.848457 2.318147 21 22 23 21 C 0.000000 22 H 1.126897 0.000000 23 H 1.123973 1.807443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.338492 1.373028 0.201581 2 6 0 -1.413547 -1.340212 0.048519 3 6 0 -2.317489 -0.595806 -0.738419 4 6 0 -2.280238 0.795694 -0.639680 5 1 0 -1.122461 2.453249 0.144792 6 1 0 -1.253795 -2.416631 -0.120890 7 1 0 -2.908434 -1.086970 -1.523942 8 1 0 -2.856349 1.415555 -1.342460 9 6 0 0.297815 -0.696687 -1.101562 10 1 0 -0.021869 -1.347106 -1.919798 11 6 0 0.316062 0.715055 -1.077709 12 1 0 0.000128 1.377898 -1.880004 13 6 0 1.415737 -1.154779 -0.227669 14 6 0 1.459239 1.124127 -0.220908 15 8 0 1.957595 2.191641 0.097353 16 8 0 1.865531 -2.242177 0.094397 17 8 0 2.076310 -0.028021 0.306533 18 6 0 -0.937893 0.706639 1.467568 19 1 0 -1.586524 1.106900 2.295955 20 1 0 0.120030 0.967531 1.744656 21 6 0 -1.103506 -0.826462 1.408028 22 1 0 -1.964799 -1.116764 2.074208 23 1 0 -0.187539 -1.328795 1.822733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167476 0.8695137 0.6691035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4908305856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.014290 0.008920 0.012565 Ang= -2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485988514570E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9990 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 0.008954983 -0.000507840 -0.003220921 2 6 -0.006063411 0.013101374 -0.008984433 3 6 0.005510244 -0.012333080 0.005014587 4 6 -0.006176631 -0.002384883 -0.001238687 5 1 -0.000567022 0.000624288 0.000226584 6 1 -0.001405804 0.001398841 0.000829637 7 1 0.000065988 0.000234391 0.000275339 8 1 -0.000328409 0.000224548 0.000259289 9 6 0.001920077 0.000119138 0.003650575 10 1 -0.000766080 0.002904846 -0.001180033 11 6 0.000415449 -0.003198483 -0.000107418 12 1 -0.003586079 0.003152458 -0.000817466 13 6 0.001782902 0.002574074 0.001046557 14 6 0.000640223 -0.001143892 0.001943367 15 8 0.000588409 0.000922731 0.000249192 16 8 -0.000307088 -0.000171754 0.000718394 17 8 -0.001418369 -0.001550350 -0.000384860 18 6 -0.007948537 -0.011620844 0.005948453 19 1 -0.000552803 -0.000223855 -0.000554083 20 1 -0.001190876 0.000271104 -0.000215969 21 6 0.009776247 0.007024230 -0.001584223 22 1 0.000740420 -0.000653016 -0.000265568 23 1 -0.000083834 0.001235975 -0.001608314 ------------------------------------------------------------------- Cartesian Forces: Max 0.013101374 RMS 0.004013147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013875672 RMS 0.002145913 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21222 -0.00087 0.00709 0.00883 0.00951 Eigenvalues --- 0.01026 0.01242 0.01260 0.01426 0.01558 Eigenvalues --- 0.01688 0.02033 0.02282 0.02507 0.02724 Eigenvalues --- 0.03657 0.03885 0.04356 0.04502 0.04545 Eigenvalues --- 0.04858 0.05269 0.05641 0.06129 0.06460 Eigenvalues --- 0.07459 0.08381 0.08612 0.08858 0.08985 Eigenvalues --- 0.09265 0.09802 0.10528 0.11283 0.13802 Eigenvalues --- 0.16224 0.16558 0.18212 0.18940 0.23683 Eigenvalues --- 0.24950 0.26596 0.29916 0.31202 0.33383 Eigenvalues --- 0.34089 0.35125 0.35461 0.35492 0.36755 Eigenvalues --- 0.38002 0.38218 0.39341 0.39796 0.40536 Eigenvalues --- 0.41452 0.44396 0.45282 0.50476 0.53477 Eigenvalues --- 0.63389 0.95564 0.97671 Eigenvectors required to have negative eigenvalues: A26 A22 R5 D41 R13 1 0.31915 0.31457 -0.29077 0.27450 -0.26609 R7 R1 R3 D51 R9 1 0.26464 -0.25545 0.25146 -0.24646 0.18881 RFO step: Lambda0=2.713890488D-05 Lambda=-3.43085604D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07792980 RMS(Int)= 0.00339669 Iteration 2 RMS(Cart)= 0.00416646 RMS(Int)= 0.00070170 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00070164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62388 0.00517 0.00000 0.03891 0.03903 2.66291 R2 2.08451 0.00004 0.00000 -0.00440 -0.00440 2.08010 R3 4.67680 -0.00268 0.00000 -0.06694 -0.06678 4.61003 R4 2.80755 0.00055 0.00000 0.01951 0.01940 2.82695 R5 2.66614 -0.01388 0.00000 -0.07890 -0.07839 2.58775 R6 2.08118 -0.00062 0.00000 0.00270 0.00270 2.08388 R7 4.55541 -0.00340 0.00000 -0.07746 -0.07762 4.47779 R8 2.80822 0.00184 0.00000 0.01393 0.01333 2.82155 R9 2.63711 -0.00134 0.00000 0.00318 0.00388 2.64098 R10 2.07655 -0.00017 0.00000 0.00225 0.00225 2.07881 R11 2.07872 0.00017 0.00000 -0.00164 -0.00164 2.07709 R12 2.06556 0.00162 0.00000 0.00039 0.00051 2.06607 R13 2.66841 -0.00231 0.00000 -0.00219 -0.00203 2.66638 R14 2.81771 -0.00016 0.00000 0.00028 0.00032 2.81804 R15 2.05525 0.00361 0.00000 0.01608 0.01599 2.07124 R16 2.80820 0.00164 0.00000 0.00373 0.00374 2.81194 R17 2.30552 0.00043 0.00000 0.00249 0.00249 2.30801 R18 2.66667 -0.00196 0.00000 -0.00825 -0.00835 2.65831 R19 2.30611 0.00093 0.00000 0.00128 0.00128 2.30739 R20 2.66338 0.00011 0.00000 0.00399 0.00389 2.66727 R21 2.12723 -0.00060 0.00000 0.00009 0.00009 2.12732 R22 2.12461 -0.00115 0.00000 0.00207 0.00207 2.12668 R23 2.91617 -0.01330 0.00000 -0.09292 -0.09351 2.82265 R24 2.12953 -0.00069 0.00000 0.00192 0.00192 2.13145 R25 2.12400 -0.00128 0.00000 -0.00096 -0.00096 2.12304 A1 2.10461 0.00078 0.00000 -0.00053 0.00047 2.10508 A2 1.42839 0.00088 0.00000 -0.01627 -0.01684 1.41155 A3 2.10908 -0.00213 0.00000 -0.01588 -0.01808 2.09100 A4 1.41906 -0.00064 0.00000 0.05660 0.05699 1.47604 A5 2.01563 0.00138 0.00000 0.01416 0.01518 2.03082 A6 2.17943 0.00005 0.00000 -0.03253 -0.03274 2.14670 A7 2.12097 -0.00313 0.00000 -0.01063 -0.01083 2.11014 A8 1.48666 0.00021 0.00000 0.01970 0.02016 1.50682 A9 2.05053 0.00343 0.00000 -0.00088 -0.00168 2.04885 A10 1.35703 0.00072 0.00000 0.01822 0.01859 1.37562 A11 2.03573 -0.00031 0.00000 -0.00718 -0.00712 2.02861 A12 2.24918 -0.00269 0.00000 0.00075 -0.00009 2.24908 A13 2.05957 0.00004 0.00000 -0.00492 -0.00566 2.05392 A14 2.10301 0.00022 0.00000 0.02077 0.02095 2.12396 A15 2.10671 -0.00015 0.00000 -0.01322 -0.01281 2.09391 A16 2.06642 -0.00170 0.00000 -0.00180 -0.00298 2.06344 A17 2.10366 0.00093 0.00000 -0.00263 -0.00210 2.10156 A18 2.09752 0.00083 0.00000 0.00922 0.00954 2.10706 A19 2.22855 -0.00277 0.00000 -0.05845 -0.05834 2.17021 A20 2.06598 0.00212 0.00000 0.02720 0.02532 2.09130 A21 1.86248 0.00069 0.00000 -0.00114 -0.00140 1.86108 A22 1.11064 -0.00348 0.00000 -0.01589 -0.01688 1.09376 A23 2.20571 -0.00153 0.00000 -0.00468 -0.00626 2.19945 A24 1.87014 -0.00079 0.00000 -0.00054 -0.00057 1.86957 A25 2.07262 0.00288 0.00000 0.03619 0.03616 2.10877 A26 1.08769 -0.00501 0.00000 0.00743 0.00729 1.09498 A27 2.35315 -0.00053 0.00000 -0.00706 -0.00710 2.34606 A28 1.90448 0.00047 0.00000 0.00403 0.00410 1.90858 A29 2.02545 0.00005 0.00000 0.00300 0.00295 2.02840 A30 2.35368 -0.00029 0.00000 -0.00295 -0.00296 2.35071 A31 1.90450 0.00004 0.00000 -0.00139 -0.00136 1.90314 A32 2.02495 0.00025 0.00000 0.00434 0.00433 2.02928 A33 1.88190 -0.00041 0.00000 -0.00086 -0.00096 1.88094 A34 1.88832 0.00041 0.00000 0.00250 0.00296 1.89128 A35 1.93868 -0.00151 0.00000 -0.03142 -0.03065 1.90804 A36 1.96470 0.00122 0.00000 0.01845 0.01548 1.98018 A37 1.85284 0.00044 0.00000 -0.01566 -0.01629 1.83655 A38 1.89632 -0.00109 0.00000 0.01775 0.01827 1.91459 A39 1.91881 0.00049 0.00000 0.00741 0.00855 1.92735 A40 1.98357 0.00004 0.00000 -0.01213 -0.01552 1.96805 A41 1.86743 -0.00043 0.00000 -0.00813 -0.00712 1.86031 A42 1.93164 0.00064 0.00000 -0.00186 -0.00065 1.93098 A43 1.89141 -0.00001 0.00000 0.02751 0.02853 1.91994 A44 1.92018 -0.00046 0.00000 0.00592 0.00680 1.92698 A45 1.86462 0.00022 0.00000 -0.01101 -0.01169 1.85292 D1 2.90438 0.00051 0.00000 0.04511 0.04492 2.94930 D2 -0.04881 0.00008 0.00000 0.01545 0.01507 -0.03373 D3 1.59880 0.00095 0.00000 -0.01249 -0.01244 1.58636 D4 -1.35438 0.00051 0.00000 -0.04216 -0.04229 -1.39666 D5 -0.59948 0.00087 0.00000 0.04067 0.04027 -0.55922 D6 2.73052 0.00044 0.00000 0.01100 0.01042 2.74094 D7 -1.95016 0.00070 0.00000 -0.04961 -0.04859 -1.99875 D8 2.18950 -0.00004 0.00000 -0.03828 -0.03840 2.15110 D9 0.18082 -0.00129 0.00000 -0.09007 -0.08984 0.09098 D10 -1.62333 -0.00074 0.00000 -0.16927 -0.16895 -1.79229 D11 2.63274 -0.00066 0.00000 -0.13441 -0.13469 2.49805 D12 0.47239 -0.00106 0.00000 -0.13400 -0.13391 0.33848 D13 1.17349 -0.00047 0.00000 -0.17602 -0.17596 0.99753 D14 -0.85363 -0.00039 0.00000 -0.14115 -0.14169 -0.99532 D15 -3.01398 -0.00079 0.00000 -0.14075 -0.14091 3.12830 D16 2.87274 -0.00025 0.00000 -0.10758 -0.10731 2.76543 D17 0.84563 -0.00017 0.00000 -0.07271 -0.07304 0.77258 D18 -1.31473 -0.00057 0.00000 -0.07231 -0.07226 -1.38699 D19 -2.93175 -0.00098 0.00000 -0.03023 -0.03042 -2.96217 D20 0.03281 -0.00031 0.00000 -0.01507 -0.01523 0.01759 D21 -1.66719 0.00092 0.00000 0.00795 0.00779 -1.65940 D22 1.29737 0.00158 0.00000 0.02312 0.02298 1.32035 D23 0.63247 -0.00093 0.00000 0.02079 0.01982 0.65228 D24 -2.68616 -0.00027 0.00000 0.03595 0.03501 -2.65115 D25 1.85885 0.00402 0.00000 0.02235 0.02166 1.88051 D26 -2.26491 0.00049 0.00000 0.00042 0.00020 -2.26471 D27 -0.26692 0.00030 0.00000 0.00558 0.00569 -0.26123 D28 -0.70470 -0.00036 0.00000 -0.12476 -0.12452 -0.82923 D29 1.38233 -0.00064 0.00000 -0.10327 -0.10317 1.27916 D30 -2.87555 -0.00029 0.00000 -0.12198 -0.12138 -2.99692 D31 2.83877 0.00043 0.00000 -0.07531 -0.07565 2.76312 D32 -1.35739 0.00015 0.00000 -0.05382 -0.05430 -1.41168 D33 0.66792 0.00050 0.00000 -0.07253 -0.07250 0.59542 D34 1.16834 0.00125 0.00000 -0.09528 -0.09569 1.07265 D35 -3.02782 0.00098 0.00000 -0.07379 -0.07434 -3.10215 D36 -1.00251 0.00133 0.00000 -0.09250 -0.09254 -1.09505 D37 0.02523 0.00071 0.00000 0.02515 0.02403 0.04926 D38 2.97910 0.00116 0.00000 0.05339 0.05267 3.03177 D39 -2.93894 0.00001 0.00000 0.00635 0.00555 -2.93339 D40 0.01493 0.00045 0.00000 0.03460 0.03419 0.04911 D41 -1.94973 -0.00280 0.00000 -0.04175 -0.04091 -1.99064 D42 1.78320 -0.00329 0.00000 0.02537 0.02571 1.80891 D43 0.01152 0.00093 0.00000 0.13876 0.13730 0.14882 D44 -2.58022 -0.00110 0.00000 0.06925 0.06786 -2.51237 D45 2.61544 0.00192 0.00000 0.08812 0.08819 2.70364 D46 0.02370 -0.00010 0.00000 0.01861 0.01875 0.04245 D47 -0.45738 -0.00088 0.00000 -0.09577 -0.09653 -0.55391 D48 2.66785 -0.00087 0.00000 -0.09854 -0.09988 2.56797 D49 -3.12028 -0.00004 0.00000 -0.02064 -0.02023 -3.14050 D50 0.00495 -0.00004 0.00000 -0.02341 -0.02357 -0.01862 D51 1.97556 0.00118 0.00000 -0.06761 -0.06858 1.90698 D52 -1.77198 0.00221 0.00000 -0.00290 -0.00284 -1.77482 D53 3.08443 0.00047 0.00000 -0.00827 -0.00794 3.07648 D54 -0.04508 0.00021 0.00000 -0.00799 -0.00817 -0.05325 D55 0.44336 0.00014 0.00000 -0.05756 -0.05813 0.38523 D56 -2.68614 -0.00012 0.00000 -0.05727 -0.05836 -2.74450 D57 -0.03312 0.00015 0.00000 0.01838 0.01841 -0.01471 D58 3.09555 0.00015 0.00000 0.01609 0.01564 3.11119 D59 0.04798 -0.00023 0.00000 -0.00679 -0.00669 0.04129 D60 -3.08408 -0.00043 0.00000 -0.00652 -0.00682 -3.09090 D61 0.16255 -0.00150 0.00000 0.15063 0.15038 0.31293 D62 -1.91079 -0.00098 0.00000 0.14958 0.14975 -1.76105 D63 2.33957 -0.00098 0.00000 0.14376 0.14326 2.48283 D64 2.25365 -0.00095 0.00000 0.17726 0.17703 2.43068 D65 0.18030 -0.00044 0.00000 0.17621 0.17640 0.35670 D66 -1.85252 -0.00044 0.00000 0.17039 0.16991 -1.68261 D67 -2.00878 -0.00078 0.00000 0.17263 0.17272 -1.83607 D68 2.20106 -0.00026 0.00000 0.17158 0.17209 2.37314 D69 0.16823 -0.00026 0.00000 0.16576 0.16560 0.33383 Item Value Threshold Converged? Maximum Force 0.013876 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.373239 0.001800 NO RMS Displacement 0.077961 0.001200 NO Predicted change in Energy=-2.297145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.114111 5.742556 -2.097694 2 6 0 -4.453495 3.512555 -1.370718 3 6 0 -5.184500 4.522030 -1.937984 4 6 0 -4.509184 5.693768 -2.290293 5 1 0 -2.518033 6.564679 -2.522479 6 1 0 -4.889120 2.509796 -1.226670 7 1 0 -6.228278 4.373689 -2.252069 8 1 0 -5.023140 6.494208 -2.840992 9 6 0 -3.379378 3.065747 -3.125065 10 1 0 -4.277620 2.616673 -3.557316 11 6 0 -2.758967 4.234445 -3.615086 12 1 0 -3.159373 4.901438 -4.387178 13 6 0 -2.290130 2.190787 -2.603736 14 6 0 -1.291238 4.053079 -3.450551 15 8 0 -0.306002 4.708605 -3.751354 16 8 0 -2.256308 1.087634 -2.080669 17 8 0 -1.048904 2.821292 -2.805418 18 6 0 -2.493060 4.988374 -0.964823 19 1 0 -2.248123 5.719147 -0.144310 20 1 0 -1.501340 4.570979 -1.294644 21 6 0 -3.363641 3.900427 -0.426728 22 1 0 -3.866861 4.242996 0.522803 23 1 0 -2.744658 3.005456 -0.147333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700991 0.000000 3 C 2.408672 1.369379 0.000000 4 C 1.409151 2.367786 1.397549 0.000000 5 H 1.100744 3.793156 3.409413 2.185653 0.000000 6 H 3.789470 1.102744 2.154601 3.378361 4.872705 7 H 3.405241 2.160599 1.100057 2.167799 4.317346 8 H 2.182170 3.372900 2.175073 1.099147 2.526258 9 C 2.879439 2.105018 2.605453 2.979900 3.653430 10 H 3.640796 2.369546 2.659897 3.335789 4.444523 11 C 2.168641 2.903401 2.962868 2.635899 2.584924 12 H 2.439522 3.564096 3.200568 2.616621 2.579688 13 C 3.681045 2.819141 3.775619 4.158525 4.380580 14 C 2.829738 3.823315 4.203006 3.793842 2.945247 15 O 3.418936 4.929469 5.207961 4.557630 3.138189 16 O 4.733330 3.348418 4.515500 5.131848 5.501065 17 O 3.646881 3.758650 4.555009 4.526590 4.031296 18 C 1.495958 2.487187 2.899719 2.513804 2.216225 19 H 2.136865 3.352133 3.643167 3.117416 2.538398 20 H 2.149072 3.137079 3.739244 3.361413 2.552662 21 C 2.499567 1.493099 2.446592 2.828642 3.493633 22 H 3.111642 2.112606 2.805264 3.229679 4.059962 23 H 3.381142 2.161931 3.385153 3.864305 4.284944 6 7 8 9 10 6 H 0.000000 7 H 2.513739 0.000000 8 H 4.301109 2.509140 0.000000 9 C 2.488435 3.254085 3.812741 0.000000 10 H 2.411900 2.931867 4.013004 1.093319 0.000000 11 C 3.635450 3.730057 3.291236 1.410987 2.219647 12 H 4.324441 3.775630 2.898488 2.238547 2.675687 13 C 2.958518 4.516386 5.103437 1.491241 2.245174 14 C 4.502457 5.090532 4.500863 2.332615 3.315590 15 O 5.675717 6.118282 5.125284 3.540743 4.493059 16 O 3.111842 5.157915 6.120824 2.502994 2.933283 17 O 4.163741 5.435260 5.411667 2.364961 3.321419 18 C 3.457314 3.998336 3.491254 3.024682 3.940893 19 H 4.294916 4.700483 3.946332 4.147912 5.039128 20 H 3.966125 4.826958 4.300358 3.023771 4.080040 21 C 2.213786 3.429576 3.912839 2.824529 3.504848 22 H 2.666393 3.645995 4.209519 3.864000 4.411464 23 H 2.451401 4.293901 4.961720 3.045225 3.758870 11 12 13 14 15 11 C 0.000000 12 H 1.096053 0.000000 13 C 2.327912 3.359149 0.000000 14 C 1.488016 2.255419 2.276623 0.000000 15 O 2.502086 2.929707 3.404879 1.221019 0.000000 16 O 3.536880 4.547594 1.221347 3.406141 4.439179 17 O 2.361542 3.359026 1.406718 1.411461 2.238001 18 C 2.768213 3.487699 3.248648 2.915132 3.553343 19 H 3.809407 4.415988 4.301148 3.823956 4.219454 20 H 2.660701 3.524492 2.828644 2.227173 2.735544 21 C 3.262334 4.090100 2.968950 3.669014 4.588622 22 H 4.283646 5.004198 4.058681 4.738928 5.582555 23 H 3.679120 4.662941 2.627584 3.757817 4.672978 16 17 18 19 20 16 O 0.000000 17 O 2.233530 0.000000 18 C 4.064103 3.188984 0.000000 19 H 5.020007 4.113051 1.125729 0.000000 20 H 3.649863 2.355535 1.125392 1.788642 0.000000 21 C 3.445796 3.490088 1.493683 2.152181 2.161269 22 H 4.396391 4.586849 2.157765 2.290060 3.001062 23 H 2.766643 3.158309 2.159527 2.758745 2.304999 21 22 23 21 C 0.000000 22 H 1.127915 0.000000 23 H 1.123465 1.799980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.200781 1.434363 0.314533 2 6 0 -1.519950 -1.222687 -0.050931 3 6 0 -2.360496 -0.392528 -0.743404 4 6 0 -2.226800 0.983626 -0.539766 5 1 0 -0.942038 2.503098 0.364486 6 1 0 -1.460889 -2.297355 -0.291026 7 1 0 -3.012644 -0.768581 -1.545534 8 1 0 -2.802622 1.699218 -1.143487 9 6 0 0.208407 -0.639358 -1.101460 10 1 0 -0.143514 -1.187754 -1.979390 11 6 0 0.351119 0.763195 -1.043459 12 1 0 0.011327 1.477559 -1.802113 13 6 0 1.291911 -1.214077 -0.253217 14 6 0 1.552364 1.047232 -0.212479 15 8 0 2.154165 2.059836 0.109008 16 8 0 1.632165 -2.348103 0.046617 17 8 0 2.073718 -0.170570 0.274728 18 6 0 -0.778949 0.593816 1.477903 19 1 0 -1.227892 1.031436 2.412891 20 1 0 0.334547 0.680920 1.615918 21 6 0 -1.178022 -0.839981 1.351197 22 1 0 -2.097233 -1.041060 1.973139 23 1 0 -0.372243 -1.508385 1.758790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378897 0.8804556 0.6745527 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4377809712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998932 -0.024963 -0.007815 0.038100 Ang= -5.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459782317306E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 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 -0.009689726 -0.008447413 -0.003637810 2 6 0.018605042 -0.030575333 0.013146300 3 6 -0.017530950 0.033492742 -0.019102232 4 6 0.008077656 0.001354539 0.002054060 5 1 -0.000328694 -0.000136992 0.000044532 6 1 -0.000266308 -0.000697505 0.001652485 7 1 -0.000579828 0.000139949 0.000023263 8 1 0.000371732 -0.000352919 -0.000094164 9 6 -0.003555793 -0.005626603 0.002976320 10 1 -0.000796857 -0.001500320 -0.000558557 11 6 0.001215353 0.012167478 0.001040555 12 1 0.001901456 -0.002757225 0.000452228 13 6 -0.001645379 -0.004280396 0.000027557 14 6 0.000138914 0.001272905 -0.003653058 15 8 -0.000954449 -0.001118858 0.001079198 16 8 0.000241440 0.001737314 0.000057570 17 8 0.000884482 0.000639462 -0.001692230 18 6 0.010312427 0.018888924 -0.005361971 19 1 -0.001109288 0.001142140 0.000297643 20 1 0.001055279 0.001040012 0.003712729 21 6 -0.007246908 -0.015470925 0.008558276 22 1 0.000537636 -0.000021287 0.000316908 23 1 0.000362763 -0.000889687 -0.001339600 ------------------------------------------------------------------- Cartesian Forces: Max 0.033492742 RMS 0.008205003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037515525 RMS 0.004062509 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21257 -0.00762 0.00714 0.00883 0.00963 Eigenvalues --- 0.01017 0.01242 0.01260 0.01416 0.01561 Eigenvalues --- 0.01688 0.02101 0.02279 0.02518 0.02722 Eigenvalues --- 0.03653 0.03922 0.04354 0.04503 0.04543 Eigenvalues --- 0.04931 0.05261 0.05625 0.06125 0.06461 Eigenvalues --- 0.07416 0.08304 0.08663 0.08893 0.08979 Eigenvalues --- 0.09327 0.09823 0.10538 0.11282 0.13782 Eigenvalues --- 0.16247 0.16584 0.18206 0.18917 0.23653 Eigenvalues --- 0.25790 0.27311 0.29867 0.31161 0.33408 Eigenvalues --- 0.34078 0.35183 0.35444 0.35634 0.36876 Eigenvalues --- 0.38167 0.38371 0.39348 0.39799 0.40498 Eigenvalues --- 0.41421 0.44457 0.45243 0.50628 0.53510 Eigenvalues --- 0.63466 0.95564 0.97670 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R7 D41 1 -0.32851 -0.32222 0.28608 -0.27116 -0.26753 R13 R1 R3 D51 R9 1 0.26434 0.25765 -0.25409 0.23837 -0.18792 RFO step: Lambda0=6.324069092D-04 Lambda=-9.82301965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.08074002 RMS(Int)= 0.00338380 Iteration 2 RMS(Cart)= 0.00450872 RMS(Int)= 0.00069358 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00069348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66291 -0.00680 0.00000 -0.07808 -0.07799 2.58492 R2 2.08010 -0.00030 0.00000 0.00752 0.00752 2.08763 R3 4.61003 -0.00048 0.00000 0.02180 0.02152 4.63154 R4 2.82695 0.00232 0.00000 -0.02835 -0.02901 2.79794 R5 2.58775 0.03752 0.00000 0.13736 0.13775 2.72551 R6 2.08388 0.00096 0.00000 -0.00450 -0.00450 2.07939 R7 4.47779 0.00038 0.00000 -0.05288 -0.05261 4.42519 R8 2.82155 0.00234 0.00000 0.01196 0.01189 2.83344 R9 2.64098 -0.00316 0.00000 -0.00628 -0.00576 2.63523 R10 2.07881 0.00052 0.00000 -0.00676 -0.00676 2.07205 R11 2.07709 -0.00038 0.00000 0.00455 0.00455 2.08163 R12 2.06607 -0.00036 0.00000 0.00646 0.00645 2.07253 R13 2.66638 0.00860 0.00000 -0.00406 -0.00392 2.66246 R14 2.81804 -0.00012 0.00000 0.00229 0.00198 2.82001 R15 2.07124 -0.00258 0.00000 -0.00416 -0.00377 2.06747 R16 2.81194 -0.00137 0.00000 -0.01404 -0.01388 2.79806 R17 2.30801 -0.00154 0.00000 -0.00456 -0.00456 2.30346 R18 2.65831 0.00211 0.00000 -0.00268 -0.00262 2.65569 R19 2.30739 -0.00164 0.00000 -0.00474 -0.00474 2.30265 R20 2.66727 0.00080 0.00000 0.00323 0.00358 2.67086 R21 2.12732 0.00072 0.00000 -0.00502 -0.00502 2.12230 R22 2.12668 -0.00054 0.00000 -0.00142 -0.00142 2.12526 R23 2.82265 0.01834 0.00000 0.13100 0.13018 2.95283 R24 2.13145 0.00002 0.00000 -0.00516 -0.00516 2.12629 R25 2.12304 0.00058 0.00000 -0.01016 -0.01016 2.11288 A1 2.10508 -0.00375 0.00000 -0.03793 -0.03714 2.06794 A2 1.41155 -0.00287 0.00000 -0.05400 -0.05343 1.35812 A3 2.09100 0.00587 0.00000 0.06502 0.06487 2.15587 A4 1.47604 0.00057 0.00000 0.06018 0.06011 1.53615 A5 2.03082 -0.00264 0.00000 -0.02585 -0.02605 2.00476 A6 2.14670 0.00241 0.00000 -0.02377 -0.02273 2.12396 A7 2.11014 0.00373 0.00000 -0.00114 -0.00045 2.10969 A8 1.50682 -0.00286 0.00000 -0.00473 -0.00466 1.50216 A9 2.04885 -0.00345 0.00000 -0.00646 -0.00725 2.04160 A10 1.37562 -0.00015 0.00000 0.00103 0.00097 1.37659 A11 2.02861 -0.00037 0.00000 -0.00020 -0.00056 2.02805 A12 2.24908 0.00537 0.00000 0.02121 0.02221 2.27129 A13 2.05392 -0.00333 0.00000 -0.02363 -0.02415 2.02977 A14 2.12396 0.00163 0.00000 -0.00986 -0.00955 2.11440 A15 2.09391 0.00159 0.00000 0.03533 0.03549 2.12939 A16 2.06344 0.00364 0.00000 0.02520 0.02427 2.08771 A17 2.10156 -0.00181 0.00000 -0.00540 -0.00504 2.09652 A18 2.10706 -0.00179 0.00000 -0.01829 -0.01784 2.08921 A19 2.17021 0.00049 0.00000 -0.02721 -0.02841 2.14180 A20 2.09130 -0.00071 0.00000 0.00917 0.01020 2.10150 A21 1.86108 -0.00018 0.00000 -0.00249 -0.00316 1.85792 A22 1.09376 0.00086 0.00000 0.02285 0.02430 1.11806 A23 2.19945 0.00186 0.00000 0.00738 0.00577 2.20521 A24 1.86957 -0.00071 0.00000 0.00647 0.00593 1.87550 A25 2.10877 -0.00213 0.00000 0.00822 0.00912 2.11789 A26 1.09498 0.00271 0.00000 0.07662 0.07683 1.17180 A27 2.34606 0.00104 0.00000 0.00554 0.00604 2.35209 A28 1.90858 -0.00128 0.00000 -0.00453 -0.00581 1.90277 A29 2.02840 0.00023 0.00000 -0.00060 -0.00010 2.02830 A30 2.35071 0.00078 0.00000 0.01532 0.01555 2.36627 A31 1.90314 -0.00005 0.00000 -0.00399 -0.00446 1.89868 A32 2.02928 -0.00073 0.00000 -0.01135 -0.01112 2.01817 A33 1.88094 0.00220 0.00000 0.00411 0.00328 1.88421 A34 1.89128 -0.00093 0.00000 0.03146 0.03201 1.92329 A35 1.90804 0.00215 0.00000 0.02903 0.02741 1.93545 A36 1.98018 -0.00040 0.00000 -0.02463 -0.02527 1.95491 A37 1.83655 -0.00066 0.00000 -0.01325 -0.01358 1.82297 A38 1.91459 0.00172 0.00000 0.02660 0.02674 1.94133 A39 1.92735 -0.00188 0.00000 -0.04683 -0.04617 1.88118 A40 1.96805 -0.00293 0.00000 -0.02683 -0.02793 1.94011 A41 1.86031 0.00106 0.00000 -0.03447 -0.03742 1.82289 A42 1.93098 0.00059 0.00000 0.02841 0.02930 1.96028 A43 1.91994 -0.00042 0.00000 -0.04305 -0.04474 1.87520 A44 1.92698 0.00198 0.00000 0.02206 0.02213 1.94911 A45 1.85292 -0.00017 0.00000 0.05609 0.05692 1.90984 D1 2.94930 0.00040 0.00000 0.02724 0.02706 2.97636 D2 -0.03373 0.00023 0.00000 0.01817 0.01847 -0.01527 D3 1.58636 0.00046 0.00000 -0.02129 -0.02266 1.56371 D4 -1.39666 0.00030 0.00000 -0.03036 -0.03125 -1.42792 D5 -0.55922 -0.00175 0.00000 0.02599 0.02659 -0.53263 D6 2.74094 -0.00191 0.00000 0.01692 0.01799 2.75893 D7 -1.99875 -0.00330 0.00000 -0.07147 -0.07146 -2.07021 D8 2.15110 0.00010 0.00000 -0.02871 -0.02755 2.12355 D9 0.09098 0.00234 0.00000 -0.03285 -0.03100 0.05998 D10 -1.79229 0.00261 0.00000 -0.11155 -0.11233 -1.90462 D11 2.49805 0.00277 0.00000 -0.12783 -0.12923 2.36883 D12 0.33848 0.00388 0.00000 -0.07129 -0.07204 0.26644 D13 0.99753 0.00023 0.00000 -0.11629 -0.11595 0.88158 D14 -0.99532 0.00039 0.00000 -0.13256 -0.13284 -1.12816 D15 3.12830 0.00149 0.00000 -0.07603 -0.07566 3.05264 D16 2.76543 0.00053 0.00000 -0.06976 -0.06936 2.69607 D17 0.77258 0.00069 0.00000 -0.08603 -0.08625 0.68633 D18 -1.38699 0.00179 0.00000 -0.02950 -0.02907 -1.41606 D19 -2.96217 0.00106 0.00000 -0.03354 -0.03334 -2.99551 D20 0.01759 0.00048 0.00000 -0.01732 -0.01722 0.00036 D21 -1.65940 -0.00180 0.00000 -0.03507 -0.03506 -1.69446 D22 1.32035 -0.00238 0.00000 -0.01886 -0.01895 1.30141 D23 0.65228 0.00142 0.00000 -0.01535 -0.01445 0.63783 D24 -2.65115 0.00084 0.00000 0.00086 0.00167 -2.64948 D25 1.88051 -0.00503 0.00000 -0.02182 -0.02351 1.85700 D26 -2.26471 -0.00033 0.00000 -0.02191 -0.02288 -2.28759 D27 -0.26123 -0.00009 0.00000 -0.01808 -0.01915 -0.28038 D28 -0.82923 0.00319 0.00000 -0.01648 -0.01726 -0.84648 D29 1.27916 0.00162 0.00000 -0.10875 -0.10860 1.17056 D30 -2.99692 0.00231 0.00000 -0.04726 -0.04770 -3.04462 D31 2.76312 0.00236 0.00000 0.00101 0.00060 2.76372 D32 -1.41168 0.00079 0.00000 -0.09126 -0.09074 -1.50242 D33 0.59542 0.00148 0.00000 -0.02977 -0.02984 0.56558 D34 1.07265 -0.00030 0.00000 -0.01286 -0.01364 1.05901 D35 -3.10215 -0.00187 0.00000 -0.10512 -0.10498 3.07605 D36 -1.09505 -0.00118 0.00000 -0.04363 -0.04408 -1.13913 D37 0.04926 -0.00129 0.00000 0.01035 0.01123 0.06050 D38 3.03177 -0.00113 0.00000 0.02068 0.02098 3.05275 D39 -2.93339 -0.00074 0.00000 -0.00133 -0.00062 -2.93402 D40 0.04911 -0.00057 0.00000 0.00900 0.00913 0.05824 D41 -1.99064 0.00137 0.00000 -0.00338 -0.00325 -1.99388 D42 1.80891 0.00221 0.00000 0.03457 0.03504 1.84394 D43 0.14882 -0.00125 0.00000 0.12943 0.12911 0.27794 D44 -2.51237 0.00157 0.00000 0.08046 0.07978 -2.43258 D45 2.70364 -0.00221 0.00000 0.10076 0.10117 2.80481 D46 0.04245 0.00061 0.00000 0.05180 0.05184 0.09429 D47 -0.55391 -0.00076 0.00000 -0.15112 -0.15177 -0.70568 D48 2.56797 -0.00107 0.00000 -0.12382 -0.12452 2.44345 D49 -3.14050 -0.00033 0.00000 -0.10960 -0.10921 3.03347 D50 -0.01862 -0.00063 0.00000 -0.08231 -0.08196 -0.10058 D51 1.90698 0.00011 0.00000 -0.10192 -0.10212 1.80486 D52 -1.77482 -0.00249 0.00000 -0.04731 -0.04750 -1.82232 D53 3.07648 -0.00029 0.00000 -0.00738 -0.00756 3.06892 D54 -0.05325 -0.00033 0.00000 -0.00536 -0.00548 -0.05873 D55 0.38523 0.00105 0.00000 -0.05304 -0.05285 0.33237 D56 -2.74450 0.00101 0.00000 -0.05102 -0.05077 -2.79528 D57 -0.01471 0.00043 0.00000 0.07900 0.07881 0.06410 D58 3.11119 0.00021 0.00000 0.10081 0.10048 -3.07152 D59 0.04129 0.00002 0.00000 -0.04643 -0.04643 -0.00514 D60 -3.09090 -0.00002 0.00000 -0.04502 -0.04501 -3.13591 D61 0.31293 -0.00038 0.00000 0.07761 0.07724 0.39017 D62 -1.76105 0.00047 0.00000 0.16772 0.16676 -1.59428 D63 2.48283 -0.00026 0.00000 0.11189 0.11167 2.59450 D64 2.43068 -0.00060 0.00000 0.12057 0.12047 2.55115 D65 0.35670 0.00025 0.00000 0.21068 0.20999 0.56670 D66 -1.68261 -0.00048 0.00000 0.15485 0.15490 -1.52771 D67 -1.83607 -0.00148 0.00000 0.09313 0.09259 -1.74348 D68 2.37314 -0.00063 0.00000 0.18324 0.18211 2.55525 D69 0.33383 -0.00136 0.00000 0.12741 0.12701 0.46085 Item Value Threshold Converged? Maximum Force 0.037516 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.400361 0.001800 NO RMS Displacement 0.082088 0.001200 NO Predicted change in Energy=-7.160805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145795 5.760035 -2.021848 2 6 0 -4.464521 3.481680 -1.367840 3 6 0 -5.204334 4.550623 -1.992499 4 6 0 -4.489288 5.714078 -2.274849 5 1 0 -2.568569 6.624658 -2.395551 6 1 0 -4.913715 2.485850 -1.236126 7 1 0 -6.229524 4.397402 -2.349963 8 1 0 -4.976188 6.533559 -2.826934 9 6 0 -3.337212 3.050179 -3.094853 10 1 0 -4.238395 2.595199 -3.523442 11 6 0 -2.745904 4.213931 -3.625014 12 1 0 -3.210466 4.917333 -4.322417 13 6 0 -2.218114 2.192989 -2.605197 14 6 0 -1.278046 4.023385 -3.586631 15 8 0 -0.308043 4.657452 -3.963216 16 8 0 -2.146785 1.145739 -1.985532 17 8 0 -0.995822 2.785757 -2.965178 18 6 0 -2.492339 4.999072 -0.932753 19 1 0 -2.158384 5.696775 -0.118517 20 1 0 -1.543608 4.515544 -1.294585 21 6 0 -3.417036 3.872765 -0.368838 22 1 0 -3.997597 4.311272 0.489471 23 1 0 -2.825778 2.995085 -0.007994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712502 0.000000 3 C 2.387702 1.442276 0.000000 4 C 1.367880 2.409747 1.394503 0.000000 5 H 1.104725 3.811710 3.378066 2.129058 0.000000 6 H 3.803050 1.100364 2.218073 3.417680 4.896295 7 H 3.387301 2.217735 1.096481 2.183505 4.285480 8 H 2.144024 3.421218 2.163417 1.101553 2.447656 9 C 2.920838 2.107033 2.636789 3.015964 3.722463 10 H 3.669433 2.341708 2.664677 3.368877 4.505218 11 C 2.262850 2.929961 2.970243 2.666978 2.711942 12 H 2.450907 3.516146 3.088447 2.542189 2.653263 13 C 3.731582 2.870212 3.853744 4.203026 4.450445 14 C 2.992154 3.920472 4.270243 3.858924 3.138589 15 O 3.610739 5.039318 5.279091 4.631399 3.381930 16 O 4.721342 3.348143 4.576231 5.142057 5.510406 17 O 3.789272 3.881710 4.666094 4.610415 4.187501 18 C 1.480607 2.526120 2.946028 2.510032 2.188177 19 H 2.145147 3.433034 3.755434 3.175404 2.492811 20 H 2.155150 3.099351 3.726826 3.327827 2.590566 21 C 2.523450 1.499392 2.508027 2.858852 3.521417 22 H 3.021788 2.087066 2.770140 3.138645 3.964496 23 H 3.435545 2.184361 3.466336 3.911371 4.352055 6 7 8 9 10 6 H 0.000000 7 H 2.574105 0.000000 8 H 4.349543 2.522205 0.000000 9 C 2.501738 3.276482 3.859010 0.000000 10 H 2.387431 2.930799 4.066957 1.096734 0.000000 11 C 3.659570 3.714165 3.315384 1.408913 2.204119 12 H 4.282331 3.643572 2.822487 2.238133 2.662199 13 C 3.037496 4.584320 5.147494 1.492287 2.255323 14 C 4.594233 5.117262 4.533693 2.330052 3.287457 15 O 5.776252 6.142812 5.157760 3.537407 4.460264 16 O 3.164397 5.232101 6.143459 2.504916 2.973371 17 O 4.292954 5.510674 5.468861 2.359840 3.295793 18 C 3.503053 4.041910 3.480241 3.030952 3.941952 19 H 4.376179 4.820985 3.996968 4.153635 5.053685 20 H 3.934552 4.804746 4.266507 2.933475 3.989662 21 C 2.217154 3.479969 3.943731 2.848539 3.501189 22 H 2.673784 3.612658 4.110322 3.856661 4.371082 23 H 2.475300 4.363117 5.009141 3.129424 3.809694 11 12 13 14 15 11 C 0.000000 12 H 1.094058 0.000000 13 C 2.324392 3.369816 0.000000 14 C 1.480672 2.252725 2.279757 0.000000 15 O 2.500851 2.936089 3.400907 1.218508 0.000000 16 O 3.529965 4.562606 1.218936 3.405741 4.429936 17 O 2.353264 3.360113 1.405333 1.413356 2.229879 18 C 2.815850 3.465864 3.278166 3.077262 3.751208 19 H 3.852211 4.403088 4.296936 3.950069 4.391545 20 H 2.639580 3.479600 2.750805 2.359284 2.944206 21 C 3.342079 4.094457 3.043084 3.866802 4.816754 22 H 4.301766 4.913365 4.150982 4.908508 5.793019 23 H 3.817696 4.738910 2.785332 4.032310 4.974559 16 17 18 19 20 16 O 0.000000 17 O 2.230265 0.000000 18 C 4.009480 3.356945 0.000000 19 H 4.919127 4.234271 1.123074 0.000000 20 H 3.492395 2.466397 1.124639 1.776624 0.000000 21 C 3.415247 3.712795 1.562572 2.230219 2.186300 22 H 4.423997 4.824153 2.182107 2.381590 3.040830 23 H 2.791374 3.483891 2.232112 2.785096 2.368771 21 22 23 21 C 0.000000 22 H 1.125182 0.000000 23 H 1.118087 1.831114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.249378 1.416184 0.444721 2 6 0 -1.574244 -1.201635 -0.187062 3 6 0 -2.374765 -0.221585 -0.879037 4 6 0 -2.196986 1.106223 -0.491792 5 1 0 -1.012913 2.480521 0.622732 6 1 0 -1.550974 -2.249716 -0.521406 7 1 0 -2.978123 -0.496428 -1.752359 8 1 0 -2.716356 1.908675 -1.039283 9 6 0 0.228693 -0.584606 -1.086108 10 1 0 -0.114074 -1.061397 -2.012394 11 6 0 0.410043 0.807605 -0.968234 12 1 0 0.019445 1.572138 -1.646382 13 6 0 1.295007 -1.221239 -0.258706 14 6 0 1.649272 1.029743 -0.188904 15 8 0 2.301442 2.001463 0.150503 16 8 0 1.554517 -2.364405 0.075407 17 8 0 2.159779 -0.222791 0.221120 18 6 0 -0.844750 0.498011 1.533497 19 1 0 -1.220530 0.878324 2.521144 20 1 0 0.273959 0.479209 1.647300 21 6 0 -1.322566 -0.966596 1.272250 22 1 0 -2.332970 -1.082610 1.753560 23 1 0 -0.615327 -1.715482 1.707107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356362 0.8411958 0.6519568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0113763808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.026934 0.010361 0.014828 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.400333576609E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9991 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 0.028554896 0.006532620 0.001844651 2 6 -0.012460349 0.029643681 -0.015471311 3 6 0.023478256 -0.032596024 0.020661368 4 6 -0.027595352 -0.002033978 -0.004010362 5 1 0.002526908 -0.001787676 -0.002307028 6 1 -0.001298014 0.001347336 -0.000430956 7 1 0.000920153 -0.000601553 0.000321427 8 1 -0.000556388 -0.000180117 -0.001052782 9 6 -0.005863481 -0.001781795 -0.002608697 10 1 0.000213052 -0.002346868 0.001924069 11 6 -0.003734715 0.008020456 -0.000206235 12 1 0.002236342 -0.002433602 -0.000486134 13 6 -0.001327477 0.000111185 -0.000908206 14 6 -0.001360075 -0.000191178 0.003484232 15 8 0.002383302 0.002552092 -0.001300459 16 8 -0.000226299 -0.003280696 0.001079101 17 8 0.001383109 0.000939351 0.001283902 18 6 -0.008426489 -0.026255375 0.011116223 19 1 -0.005953709 -0.000768239 0.001428786 20 1 0.000447885 0.001140563 -0.000301812 21 6 0.002322438 0.024127374 -0.015502154 22 1 0.003791735 -0.002165972 0.004170147 23 1 0.000544274 0.002008412 -0.002727770 ------------------------------------------------------------------- Cartesian Forces: Max 0.032596024 RMS 0.010049309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040021531 RMS 0.005190104 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21409 -0.00968 0.00711 0.00892 0.00956 Eigenvalues --- 0.01019 0.01246 0.01297 0.01403 0.01578 Eigenvalues --- 0.01696 0.02202 0.02307 0.02515 0.02800 Eigenvalues --- 0.03660 0.03937 0.04356 0.04485 0.04565 Eigenvalues --- 0.04995 0.05292 0.05722 0.06302 0.06479 Eigenvalues --- 0.07413 0.08327 0.08627 0.08953 0.09030 Eigenvalues --- 0.09321 0.09846 0.10555 0.11271 0.13732 Eigenvalues --- 0.16246 0.16683 0.18362 0.18887 0.23610 Eigenvalues --- 0.25977 0.29729 0.30299 0.31076 0.33480 Eigenvalues --- 0.34090 0.35242 0.35510 0.35784 0.37063 Eigenvalues --- 0.38206 0.39243 0.39746 0.40336 0.40605 Eigenvalues --- 0.41344 0.44802 0.45265 0.51447 0.53631 Eigenvalues --- 0.63589 0.95567 0.97684 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R7 D41 1 0.34103 0.32745 -0.29515 0.27314 0.26348 R13 R1 R3 D51 R9 1 -0.26189 -0.25352 0.25046 -0.23477 0.18884 RFO step: Lambda0=1.422011454D-04 Lambda=-1.14807164D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08083973 RMS(Int)= 0.00379204 Iteration 2 RMS(Cart)= 0.00411474 RMS(Int)= 0.00058160 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00058142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58492 0.02237 0.00000 0.03439 0.03469 2.61961 R2 2.08763 0.00070 0.00000 -0.00344 -0.00344 2.08418 R3 4.63154 -0.00254 0.00000 -0.00596 -0.00608 4.62546 R4 2.79794 -0.00001 0.00000 0.01379 0.01320 2.81114 R5 2.72551 -0.04002 0.00000 -0.06535 -0.06495 2.66056 R6 2.07939 -0.00074 0.00000 0.00209 0.00209 2.08148 R7 4.42519 -0.00014 0.00000 0.06507 0.06519 4.49037 R8 2.83344 -0.00425 0.00000 -0.01016 -0.01031 2.82313 R9 2.63523 -0.00028 0.00000 0.00334 0.00409 2.63932 R10 2.07205 -0.00088 0.00000 0.00351 0.00351 2.07556 R11 2.08163 0.00064 0.00000 -0.00246 -0.00246 2.07917 R12 2.07253 -0.00146 0.00000 -0.00329 -0.00331 2.06922 R13 2.66246 0.00554 0.00000 0.00017 0.00028 2.66274 R14 2.82001 0.00121 0.00000 -0.00254 -0.00266 2.81736 R15 2.06747 -0.00419 0.00000 -0.00103 -0.00080 2.06667 R16 2.79806 0.00049 0.00000 0.00862 0.00868 2.80675 R17 2.30346 0.00335 0.00000 0.00193 0.00193 2.30539 R18 2.65569 0.00221 0.00000 0.00446 0.00448 2.66017 R19 2.30265 0.00363 0.00000 0.00245 0.00245 2.30510 R20 2.67086 0.00106 0.00000 -0.00370 -0.00357 2.66729 R21 2.12230 -0.00121 0.00000 0.00317 0.00317 2.12548 R22 2.12526 -0.00002 0.00000 -0.00047 -0.00047 2.12479 R23 2.95283 -0.02696 0.00000 -0.05514 -0.05607 2.89677 R24 2.12629 0.00038 0.00000 0.00213 0.00213 2.12841 R25 2.11288 -0.00217 0.00000 0.00665 0.00665 2.11952 A1 2.06794 0.00573 0.00000 0.02042 0.02119 2.08913 A2 1.35812 0.00080 0.00000 0.03923 0.03967 1.39779 A3 2.15587 -0.00764 0.00000 -0.03460 -0.03551 2.12036 A4 1.53615 -0.00147 0.00000 -0.05768 -0.05745 1.47871 A5 2.00476 0.00225 0.00000 0.01148 0.01182 2.01658 A6 2.12396 0.00150 0.00000 0.03033 0.03050 2.15447 A7 2.10969 -0.00383 0.00000 -0.00040 0.00024 2.10993 A8 1.50216 0.00123 0.00000 -0.01472 -0.01458 1.48758 A9 2.04160 0.00303 0.00000 0.01595 0.01460 2.05619 A10 1.37659 -0.00068 0.00000 0.00465 0.00471 1.38130 A11 2.02805 0.00033 0.00000 0.00065 0.00055 2.02860 A12 2.27129 -0.00167 0.00000 -0.02455 -0.02379 2.24750 A13 2.02977 0.00565 0.00000 0.01859 0.01781 2.04758 A14 2.11440 -0.00353 0.00000 -0.00034 0.00010 2.11451 A15 2.12939 -0.00193 0.00000 -0.01981 -0.01953 2.10987 A16 2.08771 -0.00742 0.00000 -0.01241 -0.01336 2.07436 A17 2.09652 0.00415 0.00000 0.00435 0.00472 2.10123 A18 2.08921 0.00328 0.00000 0.00672 0.00719 2.09640 A19 2.14180 0.00254 0.00000 0.03452 0.03375 2.17555 A20 2.10150 -0.00101 0.00000 -0.00562 -0.00601 2.09549 A21 1.85792 -0.00117 0.00000 0.00578 0.00518 1.86310 A22 1.11806 -0.00691 0.00000 -0.00184 -0.00172 1.11634 A23 2.20521 -0.00166 0.00000 -0.00160 -0.00259 2.20262 A24 1.87550 0.00037 0.00000 -0.00395 -0.00418 1.87132 A25 2.11789 0.00124 0.00000 -0.01147 -0.01104 2.10685 A26 1.17180 -0.00775 0.00000 -0.04238 -0.04303 1.12877 A27 2.35209 -0.00063 0.00000 -0.00091 -0.00069 2.35141 A28 1.90277 0.00030 0.00000 0.00174 0.00120 1.90397 A29 2.02830 0.00032 0.00000 -0.00074 -0.00052 2.02779 A30 2.36627 -0.00094 0.00000 -0.00870 -0.00858 2.35769 A31 1.89868 -0.00006 0.00000 0.00311 0.00286 1.90154 A32 2.01817 0.00100 0.00000 0.00563 0.00575 2.02392 A33 1.88421 0.00069 0.00000 -0.00038 -0.00080 1.88341 A34 1.92329 0.00200 0.00000 -0.02672 -0.02564 1.89766 A35 1.93545 -0.00154 0.00000 -0.00960 -0.00979 1.92566 A36 1.95491 -0.00079 0.00000 0.01936 0.01678 1.97170 A37 1.82297 0.00120 0.00000 0.01551 0.01519 1.83816 A38 1.94133 -0.00256 0.00000 -0.02274 -0.02208 1.91926 A39 1.88118 0.00177 0.00000 0.02462 0.02551 1.90669 A40 1.94011 0.00697 0.00000 0.02863 0.02614 1.96625 A41 1.82289 0.00020 0.00000 0.02794 0.02707 1.84997 A42 1.96028 -0.00156 0.00000 -0.02275 -0.02143 1.93885 A43 1.87520 0.00011 0.00000 0.02046 0.01995 1.89515 A44 1.94911 -0.00541 0.00000 -0.01737 -0.01663 1.93248 A45 1.90984 0.00006 0.00000 -0.03329 -0.03326 1.87658 D1 2.97636 -0.00035 0.00000 -0.02213 -0.02227 2.95408 D2 -0.01527 -0.00067 0.00000 -0.01243 -0.01221 -0.02748 D3 1.56371 0.00266 0.00000 0.02915 0.02823 1.59194 D4 -1.42792 0.00234 0.00000 0.03885 0.03829 -1.38962 D5 -0.53263 0.00137 0.00000 -0.02793 -0.02740 -0.56003 D6 2.75893 0.00105 0.00000 -0.01823 -0.01734 2.74160 D7 -2.07021 0.00679 0.00000 0.06263 0.06270 -2.00751 D8 2.12355 0.00059 0.00000 0.03239 0.03305 2.15660 D9 0.05998 -0.00158 0.00000 0.04898 0.05017 0.11015 D10 -1.90462 0.00015 0.00000 0.14379 0.14324 -1.76138 D11 2.36883 -0.00160 0.00000 0.14636 0.14530 2.51412 D12 0.26644 -0.00226 0.00000 0.10844 0.10783 0.37426 D13 0.88158 0.00257 0.00000 0.14033 0.14063 1.02222 D14 -1.12816 0.00082 0.00000 0.14290 0.14269 -0.98546 D15 3.05264 0.00017 0.00000 0.10498 0.10522 -3.12532 D16 2.69607 0.00326 0.00000 0.09114 0.09162 2.78769 D17 0.68633 0.00150 0.00000 0.09372 0.09368 0.78001 D18 -1.41606 0.00085 0.00000 0.05580 0.05621 -1.35985 D19 -2.99551 -0.00223 0.00000 0.02927 0.02952 -2.96599 D20 0.00036 -0.00092 0.00000 0.01590 0.01607 0.01644 D21 -1.69446 -0.00135 0.00000 0.02547 0.02572 -1.66875 D22 1.30141 -0.00003 0.00000 0.01211 0.01227 1.31367 D23 0.63783 -0.00137 0.00000 -0.00685 -0.00632 0.63151 D24 -2.64948 -0.00005 0.00000 -0.02022 -0.01977 -2.66925 D25 1.85700 0.00382 0.00000 0.02303 0.02180 1.87880 D26 -2.28759 -0.00037 0.00000 0.02573 0.02511 -2.26249 D27 -0.28038 -0.00079 0.00000 0.02617 0.02564 -0.25474 D28 -0.84648 -0.00489 0.00000 0.08136 0.08124 -0.76524 D29 1.17056 -0.00136 0.00000 0.13422 0.13442 1.30498 D30 -3.04462 -0.00197 0.00000 0.09956 0.09971 -2.94491 D31 2.76372 -0.00282 0.00000 0.04750 0.04740 2.81112 D32 -1.50242 0.00070 0.00000 0.10037 0.10057 -1.40185 D33 0.56558 0.00009 0.00000 0.06571 0.06586 0.63145 D34 1.05901 -0.00113 0.00000 0.05518 0.05455 1.11356 D35 3.07605 0.00240 0.00000 0.10804 0.10773 -3.09941 D36 -1.13913 0.00179 0.00000 0.07338 0.07302 -1.06611 D37 0.06050 0.00054 0.00000 -0.02186 -0.02121 0.03929 D38 3.05275 0.00094 0.00000 -0.03171 -0.03145 3.02131 D39 -2.93402 -0.00065 0.00000 -0.01017 -0.00956 -2.94358 D40 0.05824 -0.00025 0.00000 -0.02003 -0.01980 0.03844 D41 -1.99388 -0.00350 0.00000 0.02256 0.02338 -1.97050 D42 1.84394 -0.00365 0.00000 -0.03788 -0.03733 1.80661 D43 0.27794 -0.00066 0.00000 -0.13548 -0.13595 0.14198 D44 -2.43258 -0.00095 0.00000 -0.09154 -0.09240 -2.52498 D45 2.80481 -0.00071 0.00000 -0.08796 -0.08752 2.71728 D46 0.09429 -0.00100 0.00000 -0.04402 -0.04397 0.05032 D47 -0.70568 0.00144 0.00000 0.14067 0.14024 -0.56544 D48 2.44345 0.00266 0.00000 0.12485 0.12421 2.56767 D49 3.03347 -0.00003 0.00000 0.07752 0.07781 3.11128 D50 -0.10058 0.00120 0.00000 0.06170 0.06178 -0.03880 D51 1.80486 0.00547 0.00000 0.08114 0.08040 1.88526 D52 -1.82232 0.00547 0.00000 0.03375 0.03341 -1.78890 D53 3.06892 0.00005 0.00000 0.01626 0.01629 3.08521 D54 -0.05873 0.00053 0.00000 0.01263 0.01248 -0.04625 D55 0.33237 0.00062 0.00000 0.05473 0.05458 0.38696 D56 -2.79528 0.00111 0.00000 0.05110 0.05077 -2.74451 D57 0.06410 -0.00074 0.00000 -0.05429 -0.05428 0.00982 D58 -3.07152 0.00024 0.00000 -0.06680 -0.06697 -3.13849 D59 -0.00514 0.00021 0.00000 0.02674 0.02678 0.02164 D60 -3.13591 0.00060 0.00000 0.02405 0.02391 -3.11200 D61 0.39017 -0.00030 0.00000 -0.12996 -0.13054 0.25963 D62 -1.59428 -0.00418 0.00000 -0.18933 -0.18969 -1.78397 D63 2.59450 -0.00112 0.00000 -0.15125 -0.15172 2.44278 D64 2.55115 -0.00017 0.00000 -0.16757 -0.16801 2.38314 D65 0.56670 -0.00406 0.00000 -0.22694 -0.22716 0.33954 D66 -1.52771 -0.00100 0.00000 -0.18886 -0.18919 -1.71690 D67 -1.74348 0.00093 0.00000 -0.14698 -0.14730 -1.89078 D68 2.55525 -0.00296 0.00000 -0.20635 -0.20645 2.34880 D69 0.46085 0.00010 0.00000 -0.16827 -0.16848 0.29237 Item Value Threshold Converged? Maximum Force 0.040022 0.000450 NO RMS Force 0.005190 0.000300 NO Maximum Displacement 0.348659 0.001800 NO RMS Displacement 0.080653 0.001200 NO Predicted change in Energy=-8.900023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132105 5.758055 -2.074983 2 6 0 -4.454494 3.503195 -1.351137 3 6 0 -5.192310 4.540990 -1.951814 4 6 0 -4.499605 5.704024 -2.295610 5 1 0 -2.542662 6.588401 -2.498629 6 1 0 -4.897303 2.505123 -1.206184 7 1 0 -6.230208 4.386223 -2.276103 8 1 0 -5.002833 6.497426 -2.868169 9 6 0 -3.372447 3.050056 -3.135749 10 1 0 -4.288878 2.616489 -3.549470 11 6 0 -2.750291 4.218654 -3.618197 12 1 0 -3.155447 4.903429 -4.368508 13 6 0 -2.286096 2.160949 -2.633697 14 6 0 -1.284124 4.024810 -3.481103 15 8 0 -0.295365 4.674200 -3.778714 16 8 0 -2.252045 1.065027 -2.098815 17 8 0 -1.042185 2.777666 -2.866010 18 6 0 -2.499437 5.037157 -0.937898 19 1 0 -2.296126 5.773104 -0.111993 20 1 0 -1.490652 4.641961 -1.238615 21 6 0 -3.357795 3.881992 -0.410064 22 1 0 -3.864534 4.215783 0.538814 23 1 0 -2.718519 2.995645 -0.157658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712390 0.000000 3 C 2.396010 1.407908 0.000000 4 C 1.386236 2.395353 1.396669 0.000000 5 H 1.102902 3.806617 3.392865 2.157073 0.000000 6 H 3.801618 1.101471 2.188092 3.402643 4.887525 7 H 3.394203 2.188256 1.098339 2.175309 4.300826 8 H 2.162276 3.401100 2.168697 1.100249 2.489433 9 C 2.918261 2.135650 2.633722 3.003309 3.689763 10 H 3.658096 2.376203 2.659398 3.339078 4.464260 11 C 2.212927 2.925021 2.973918 2.648709 2.629115 12 H 2.447690 3.571093 3.181286 2.597040 2.590575 13 C 3.737253 2.854564 3.817806 4.191337 4.436936 14 C 2.897644 3.854877 4.228367 3.816343 3.020128 15 O 3.482030 4.956081 5.228325 4.575562 3.217628 16 O 4.774891 3.369639 4.555117 5.158541 5.545446 17 O 3.725078 3.803299 4.600936 4.565379 4.111947 18 C 1.487590 2.519137 2.919892 2.507741 2.200934 19 H 2.133639 3.368458 3.645672 3.102946 2.534072 20 H 2.153960 3.177075 3.771090 3.361401 2.546172 21 C 2.518433 1.493938 2.485300 2.859863 3.514427 22 H 3.122017 2.104221 2.841122 3.263761 4.074644 23 H 3.387934 2.166935 3.424431 3.883095 4.291733 6 7 8 9 10 6 H 0.000000 7 H 2.541633 0.000000 8 H 4.325715 2.512801 0.000000 9 C 2.518999 3.269730 3.822841 0.000000 10 H 2.423545 2.919278 4.004444 1.094984 0.000000 11 C 3.655632 3.733513 3.290788 1.409061 2.222364 12 H 4.334308 3.754972 2.864380 2.236465 2.680594 13 C 2.995772 4.542658 5.122564 1.490881 2.248842 14 C 4.532081 5.103567 4.507584 2.330345 3.319124 15 O 5.700933 6.128877 5.129668 3.538317 4.498319 16 O 3.141346 5.185321 6.137564 2.504171 2.942809 17 O 4.206095 5.463610 5.433540 2.361584 3.321763 18 C 3.497561 4.016610 3.482143 3.088894 3.985227 19 H 4.317762 4.699342 3.930319 4.209104 5.074596 20 H 4.021492 4.858516 4.293438 3.110375 4.156039 21 C 2.213517 3.462240 3.948281 2.849858 3.510595 22 H 2.652920 3.680926 4.255484 3.886320 4.410427 23 H 2.467208 4.330528 4.982713 3.049526 3.756883 11 12 13 14 15 11 C 0.000000 12 H 1.093634 0.000000 13 C 2.327846 3.359545 0.000000 14 C 1.485267 2.249736 2.279479 0.000000 15 O 2.501990 2.929245 3.404484 1.219806 0.000000 16 O 3.535835 4.549832 1.219960 3.407037 4.435853 17 O 2.357936 3.352946 1.407702 1.411468 2.233297 18 C 2.813694 3.495327 3.345717 2.994949 3.613849 19 H 3.862129 4.428621 4.405310 3.928305 4.319199 20 H 2.725489 3.554735 2.955403 2.335012 2.807464 21 C 3.282456 4.093111 3.009164 3.708340 4.621025 22 H 4.303752 5.005743 4.096173 4.780660 5.620513 23 H 3.670434 4.643469 2.648485 3.763237 4.669183 16 17 18 19 20 16 O 0.000000 17 O 2.232819 0.000000 18 C 4.145690 3.308550 0.000000 19 H 5.110322 4.257890 1.124754 0.000000 20 H 3.756876 2.514982 1.124392 1.788169 0.000000 21 C 3.465524 3.551515 1.532904 2.189130 2.179512 22 H 4.414122 4.650447 2.172285 2.304062 2.996030 23 H 2.777224 3.192613 2.196484 2.809765 2.320880 21 22 23 21 C 0.000000 22 H 1.126308 0.000000 23 H 1.121603 1.813053 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.273463 1.414254 0.308637 2 6 0 -1.507249 -1.264137 -0.050003 3 6 0 -2.358310 -0.419326 -0.787699 4 6 0 -2.240675 0.955586 -0.572144 5 1 0 -1.046395 2.492408 0.357822 6 1 0 -1.431157 -2.337057 -0.287258 7 1 0 -2.977502 -0.810790 -1.606054 8 1 0 -2.799927 1.663025 -1.202473 9 6 0 0.247794 -0.642223 -1.095971 10 1 0 -0.107123 -1.200030 -1.968826 11 6 0 0.360288 0.760947 -1.033411 12 1 0 -0.001228 1.471923 -1.781645 13 6 0 1.339748 -1.199018 -0.247241 14 6 0 1.556652 1.069798 -0.209190 15 8 0 2.137278 2.090033 0.122352 16 8 0 1.689347 -2.322878 0.073729 17 8 0 2.112179 -0.138671 0.263286 18 6 0 -0.863481 0.617617 1.496159 19 1 0 -1.374210 1.037081 2.406256 20 1 0 0.237169 0.742321 1.689232 21 6 0 -1.186002 -0.874402 1.355970 22 1 0 -2.109821 -1.100187 1.959418 23 1 0 -0.352054 -1.501136 1.767953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271488 0.8612365 0.6635226 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2936753867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999300 0.028907 -0.004226 -0.023359 Ang= 4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480423472622E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 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 0.008281621 0.000671313 0.000036330 2 6 -0.003247925 0.008532216 -0.003576623 3 6 0.007561792 -0.008438378 0.005080994 4 6 -0.007870353 -0.000423221 -0.000492987 5 1 0.000892784 -0.000942642 -0.000905739 6 1 -0.000591566 0.000582144 0.000280447 7 1 0.000272056 -0.000249972 0.000066389 8 1 -0.000145314 -0.000173176 -0.000500149 9 6 -0.002355394 -0.001647016 -0.001429115 10 1 0.000143239 -0.000625416 0.000856218 11 6 -0.001164261 0.003854721 -0.000664332 12 1 0.000996843 -0.001156160 0.000325809 13 6 -0.000592742 0.000014724 -0.000031881 14 6 -0.000719563 0.000310969 0.001255948 15 8 0.000707732 0.000784898 -0.000099149 16 8 -0.000067975 -0.000782682 0.000530002 17 8 0.000293345 0.000295926 0.000145671 18 6 -0.002404831 -0.007733081 0.003246347 19 1 -0.002591738 -0.000259054 0.000409158 20 1 0.000438643 0.000695384 0.000427160 21 6 0.000271351 0.006969871 -0.004554084 22 1 0.001630033 -0.001059176 0.001325961 23 1 0.000262226 0.000777810 -0.001732376 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532216 RMS 0.002907516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011186207 RMS 0.001586147 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20941 0.00104 0.00324 0.00858 0.00894 Eigenvalues --- 0.01018 0.01213 0.01257 0.01346 0.01541 Eigenvalues --- 0.01694 0.02084 0.02294 0.02497 0.02786 Eigenvalues --- 0.03635 0.03901 0.04356 0.04496 0.04574 Eigenvalues --- 0.04856 0.05267 0.05691 0.06360 0.06476 Eigenvalues --- 0.07440 0.08402 0.08716 0.08947 0.09036 Eigenvalues --- 0.09324 0.09884 0.10543 0.11281 0.13781 Eigenvalues --- 0.16247 0.17028 0.18378 0.18939 0.23683 Eigenvalues --- 0.26108 0.29887 0.31148 0.31789 0.33545 Eigenvalues --- 0.34112 0.35285 0.35504 0.35862 0.37089 Eigenvalues --- 0.38211 0.39289 0.39774 0.40528 0.41418 Eigenvalues --- 0.42171 0.45223 0.45781 0.53432 0.53883 Eigenvalues --- 0.64053 0.95575 0.97714 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R7 D41 1 0.32788 0.32140 -0.31217 0.27540 0.26690 R13 R3 R1 D51 R9 1 -0.25900 0.25272 -0.24372 -0.23350 0.18950 RFO step: Lambda0=3.834078078D-05 Lambda=-2.99849650D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05993369 RMS(Int)= 0.00177798 Iteration 2 RMS(Cart)= 0.00219684 RMS(Int)= 0.00039650 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00039650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61961 0.00592 0.00000 0.01932 0.01953 2.63913 R2 2.08418 0.00012 0.00000 -0.00112 -0.00112 2.08306 R3 4.62546 -0.00118 0.00000 -0.01588 -0.01596 4.60950 R4 2.81114 -0.00028 0.00000 0.00238 0.00218 2.81332 R5 2.66056 -0.01119 0.00000 -0.03210 -0.03206 2.62850 R6 2.08148 -0.00025 0.00000 0.00133 0.00133 2.08281 R7 4.49037 -0.00007 0.00000 0.06106 0.06114 4.55151 R8 2.82313 -0.00183 0.00000 -0.00468 -0.00482 2.81831 R9 2.63932 -0.00071 0.00000 -0.00266 -0.00241 2.63691 R10 2.07556 -0.00024 0.00000 0.00190 0.00190 2.07746 R11 2.07917 0.00020 0.00000 -0.00118 -0.00118 2.07799 R12 2.06922 -0.00089 0.00000 -0.00442 -0.00435 2.06487 R13 2.66274 0.00272 0.00000 0.00802 0.00831 2.67105 R14 2.81736 0.00018 0.00000 -0.00244 -0.00231 2.81504 R15 2.06667 -0.00199 0.00000 -0.00546 -0.00532 2.06135 R16 2.80675 -0.00023 0.00000 -0.00090 -0.00096 2.80579 R17 2.30539 0.00093 0.00000 0.00213 0.00213 2.30752 R18 2.66017 0.00074 0.00000 0.00203 0.00200 2.66217 R19 2.30510 0.00102 0.00000 0.00200 0.00200 2.30710 R20 2.66729 0.00029 0.00000 0.00064 0.00049 2.66778 R21 2.12548 -0.00034 0.00000 0.00127 0.00127 2.12675 R22 2.12479 0.00003 0.00000 0.00075 0.00075 2.12554 R23 2.89677 -0.00864 0.00000 -0.03138 -0.03183 2.86494 R24 2.12841 0.00007 0.00000 0.00109 0.00109 2.12950 R25 2.11952 -0.00086 0.00000 -0.00175 -0.00175 2.11777 A1 2.08913 0.00153 0.00000 0.01012 0.01031 2.09943 A2 1.39779 0.00015 0.00000 0.01573 0.01599 1.41378 A3 2.12036 -0.00185 0.00000 -0.01415 -0.01481 2.10555 A4 1.47871 -0.00058 0.00000 -0.02917 -0.02897 1.44974 A5 2.01658 0.00044 0.00000 -0.00001 0.00045 2.01703 A6 2.15447 0.00069 0.00000 0.02825 0.02798 2.18245 A7 2.10993 -0.00097 0.00000 -0.00856 -0.00816 2.10177 A8 1.48758 0.00009 0.00000 -0.01755 -0.01715 1.47043 A9 2.05619 0.00099 0.00000 0.02158 0.02067 2.07686 A10 1.38130 -0.00010 0.00000 0.02097 0.02093 1.40223 A11 2.02860 -0.00010 0.00000 -0.00733 -0.00694 2.02166 A12 2.24750 -0.00035 0.00000 -0.02079 -0.02063 2.22687 A13 2.04758 0.00157 0.00000 0.01389 0.01328 2.06085 A14 2.11451 -0.00106 0.00000 -0.00997 -0.00964 2.10487 A15 2.10987 -0.00045 0.00000 -0.00436 -0.00407 2.10580 A16 2.07436 -0.00236 0.00000 -0.01501 -0.01549 2.05886 A17 2.10123 0.00131 0.00000 0.00570 0.00583 2.10706 A18 2.09640 0.00104 0.00000 0.00680 0.00700 2.10340 A19 2.17555 0.00062 0.00000 0.01948 0.01947 2.19502 A20 2.09549 0.00015 0.00000 0.00292 0.00219 2.09768 A21 1.86310 -0.00049 0.00000 0.00087 0.00065 1.86375 A22 1.11634 -0.00291 0.00000 -0.02005 -0.02000 1.09634 A23 2.20262 -0.00067 0.00000 -0.00194 -0.00163 2.20099 A24 1.87132 0.00009 0.00000 -0.00206 -0.00213 1.86919 A25 2.10685 0.00061 0.00000 0.00558 0.00537 2.11222 A26 1.12877 -0.00332 0.00000 -0.01430 -0.01475 1.11402 A27 2.35141 -0.00010 0.00000 0.00075 0.00044 2.35184 A28 1.90397 0.00000 0.00000 -0.00050 -0.00058 1.90338 A29 2.02779 0.00010 0.00000 0.00003 -0.00029 2.02750 A30 2.35769 -0.00019 0.00000 -0.00173 -0.00166 2.35603 A31 1.90154 -0.00006 0.00000 0.00161 0.00148 1.90302 A32 2.02392 0.00025 0.00000 0.00013 0.00020 2.02412 A33 1.88341 0.00048 0.00000 0.00070 0.00054 1.88395 A34 1.89766 0.00070 0.00000 -0.00482 -0.00407 1.89358 A35 1.92566 -0.00048 0.00000 -0.00339 -0.00277 1.92289 A36 1.97170 -0.00031 0.00000 0.01058 0.00827 1.97997 A37 1.83816 0.00040 0.00000 0.01078 0.01044 1.84860 A38 1.91926 -0.00089 0.00000 -0.01589 -0.01511 1.90415 A39 1.90669 0.00061 0.00000 0.00255 0.00318 1.90987 A40 1.96625 0.00211 0.00000 0.01387 0.01158 1.97784 A41 1.84997 -0.00002 0.00000 -0.00312 -0.00252 1.84744 A42 1.93885 -0.00040 0.00000 -0.00125 -0.00042 1.93843 A43 1.89515 -0.00023 0.00000 -0.00440 -0.00381 1.89134 A44 1.93248 -0.00160 0.00000 -0.01098 -0.01026 1.92222 A45 1.87658 0.00015 0.00000 0.00591 0.00554 1.88213 D1 2.95408 -0.00007 0.00000 -0.01005 -0.00987 2.94421 D2 -0.02748 -0.00014 0.00000 0.00713 0.00729 -0.02019 D3 1.59194 0.00098 0.00000 0.01793 0.01774 1.60968 D4 -1.38962 0.00091 0.00000 0.03511 0.03490 -1.35472 D5 -0.56003 0.00042 0.00000 -0.02263 -0.02219 -0.58222 D6 2.74160 0.00035 0.00000 -0.00545 -0.00503 2.73657 D7 -2.00751 0.00188 0.00000 0.03612 0.03598 -1.97153 D8 2.15660 0.00017 0.00000 0.02138 0.02133 2.17793 D9 0.11015 -0.00013 0.00000 0.03501 0.03503 0.14518 D10 -1.76138 0.00040 0.00000 0.11104 0.11099 -1.65039 D11 2.51412 -0.00022 0.00000 0.10271 0.10231 2.61643 D12 0.37426 -0.00044 0.00000 0.09439 0.09432 0.46858 D13 1.02222 0.00113 0.00000 0.10116 0.10142 1.12364 D14 -0.98546 0.00051 0.00000 0.09283 0.09273 -0.89273 D15 -3.12532 0.00028 0.00000 0.08451 0.08474 -3.04058 D16 2.78769 0.00111 0.00000 0.07926 0.07963 2.86733 D17 0.78001 0.00049 0.00000 0.07093 0.07095 0.85096 D18 -1.35985 0.00027 0.00000 0.06261 0.06295 -1.29689 D19 -2.96599 -0.00066 0.00000 -0.01173 -0.01180 -2.97778 D20 0.01644 -0.00027 0.00000 -0.01516 -0.01513 0.00131 D21 -1.66875 -0.00048 0.00000 0.00414 0.00425 -1.66450 D22 1.31367 -0.00009 0.00000 0.00071 0.00091 1.31459 D23 0.63151 -0.00048 0.00000 -0.02387 -0.02400 0.60751 D24 -2.66925 -0.00009 0.00000 -0.02730 -0.02734 -2.69659 D25 1.87880 0.00083 0.00000 0.00908 0.00899 1.88779 D26 -2.26249 -0.00018 0.00000 0.00043 0.00048 -2.26200 D27 -0.25474 -0.00045 0.00000 0.00426 0.00449 -0.25025 D28 -0.76524 -0.00092 0.00000 0.09340 0.09358 -0.67166 D29 1.30498 -0.00004 0.00000 0.09377 0.09377 1.39875 D30 -2.94491 -0.00008 0.00000 0.09836 0.09869 -2.84622 D31 2.81112 -0.00050 0.00000 0.08261 0.08267 2.89379 D32 -1.40185 0.00037 0.00000 0.08297 0.08286 -1.31899 D33 0.63145 0.00033 0.00000 0.08756 0.08778 0.71923 D34 1.11356 -0.00006 0.00000 0.07178 0.07154 1.18510 D35 -3.09941 0.00081 0.00000 0.07214 0.07173 -3.02768 D36 -1.06611 0.00077 0.00000 0.07673 0.07665 -0.98946 D37 0.03929 0.00012 0.00000 -0.01059 -0.01037 0.02892 D38 3.02131 0.00022 0.00000 -0.02783 -0.02760 2.99370 D39 -2.94358 -0.00021 0.00000 -0.00662 -0.00650 -2.95008 D40 0.03844 -0.00012 0.00000 -0.02386 -0.02373 0.01470 D41 -1.97050 -0.00167 0.00000 -0.00439 -0.00421 -1.97471 D42 1.80661 -0.00205 0.00000 -0.04929 -0.04942 1.75720 D43 0.14198 -0.00046 0.00000 -0.04164 -0.04176 0.10022 D44 -2.52498 -0.00074 0.00000 -0.04662 -0.04675 -2.57173 D45 2.71728 0.00001 0.00000 -0.00204 -0.00201 2.71527 D46 0.05032 -0.00027 0.00000 -0.00702 -0.00700 0.04332 D47 -0.56544 0.00034 0.00000 -0.01413 -0.01417 -0.57961 D48 2.56767 0.00092 0.00000 0.02941 0.02934 2.59701 D49 3.11128 -0.00030 0.00000 -0.05804 -0.05801 3.05327 D50 -0.03880 0.00028 0.00000 -0.01450 -0.01450 -0.05330 D51 1.88526 0.00232 0.00000 0.03220 0.03206 1.91732 D52 -1.78890 0.00243 0.00000 0.03558 0.03553 -1.75337 D53 3.08521 0.00014 0.00000 0.02929 0.02935 3.11457 D54 -0.04625 0.00019 0.00000 0.02634 0.02633 -0.01992 D55 0.38696 0.00029 0.00000 0.02694 0.02681 0.41376 D56 -2.74451 0.00034 0.00000 0.02398 0.02378 -2.72073 D57 0.00982 -0.00013 0.00000 0.03098 0.03099 0.04082 D58 -3.13849 0.00033 0.00000 0.06545 0.06542 -3.07306 D59 0.02164 -0.00001 0.00000 -0.03525 -0.03529 -0.01366 D60 -3.11200 0.00003 0.00000 -0.03756 -0.03766 3.13353 D61 0.25963 -0.00049 0.00000 -0.12343 -0.12357 0.13606 D62 -1.78397 -0.00156 0.00000 -0.12496 -0.12485 -1.90882 D63 2.44278 -0.00067 0.00000 -0.12313 -0.12341 2.31937 D64 2.38314 -0.00044 0.00000 -0.13383 -0.13405 2.24910 D65 0.33954 -0.00151 0.00000 -0.13536 -0.13532 0.20422 D66 -1.71690 -0.00062 0.00000 -0.13352 -0.13388 -1.85078 D67 -1.89078 -0.00011 0.00000 -0.12828 -0.12816 -2.01894 D68 2.34880 -0.00118 0.00000 -0.12981 -0.12944 2.21936 D69 0.29237 -0.00029 0.00000 -0.12798 -0.12799 0.16437 Item Value Threshold Converged? Maximum Force 0.011186 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.271462 0.001800 NO RMS Displacement 0.060054 0.001200 NO Predicted change in Energy=-1.977941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121443 5.752641 -2.102440 2 6 0 -4.435216 3.510765 -1.350071 3 6 0 -5.173237 4.532695 -1.938032 4 6 0 -4.501322 5.697554 -2.310541 5 1 0 -2.524373 6.566271 -2.545834 6 1 0 -4.888725 2.520400 -1.181844 7 1 0 -6.216889 4.366438 -2.240858 8 1 0 -5.011805 6.472029 -2.901111 9 6 0 -3.407639 3.053731 -3.173704 10 1 0 -4.325256 2.630345 -3.589248 11 6 0 -2.758590 4.224490 -3.627499 12 1 0 -3.128647 4.909643 -4.391374 13 6 0 -2.348764 2.158162 -2.629812 14 6 0 -1.302097 4.024547 -3.419755 15 8 0 -0.299378 4.682766 -3.647390 16 8 0 -2.345942 1.082283 -2.052298 17 8 0 -1.090890 2.761562 -2.825417 18 6 0 -2.501448 5.061353 -0.938786 19 1 0 -2.399941 5.801063 -0.096697 20 1 0 -1.454666 4.737423 -1.192679 21 6 0 -3.296221 3.864525 -0.454652 22 1 0 -3.756257 4.123028 0.541043 23 1 0 -2.616719 2.986643 -0.301309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705193 0.000000 3 C 2.392730 1.390940 0.000000 4 C 1.396570 2.389334 1.395395 0.000000 5 H 1.102309 3.797011 3.394309 2.172179 0.000000 6 H 3.797126 1.102176 2.168432 3.393869 4.880543 7 H 3.394481 2.167956 1.099343 2.172532 4.308938 8 H 2.174595 3.392236 2.171312 1.099626 2.514443 9 C 2.917812 2.142529 2.613725 2.988476 3.675910 10 H 3.661762 2.408557 2.657918 3.327742 4.452349 11 C 2.189226 2.916703 2.963075 2.634656 2.590134 12 H 2.439245 3.593537 3.215793 2.614365 2.552563 13 C 3.714220 2.796526 3.754280 4.154845 4.412404 14 C 2.834016 3.789987 4.176056 3.776818 2.952635 15 O 3.390510 4.874056 5.167101 4.524743 3.116347 16 O 4.734571 3.279591 4.462287 5.100302 5.509041 17 O 3.686787 3.731283 4.537612 4.529481 4.075396 18 C 1.488746 2.512556 2.901108 2.507182 2.201796 19 H 2.132115 3.310401 3.562365 3.054116 2.568910 20 H 2.153249 3.226940 3.798057 3.384314 2.513958 21 C 2.512117 1.491386 2.483960 2.873428 3.502602 22 H 3.169642 2.100515 2.884696 3.341524 4.125019 23 H 3.339096 2.163686 3.406600 3.864942 4.226127 6 7 8 9 10 6 H 0.000000 7 H 2.508662 0.000000 8 H 4.311195 2.514294 0.000000 9 C 2.538812 3.238099 3.785818 0.000000 10 H 2.474911 2.900078 3.962755 1.092682 0.000000 11 C 3.663691 3.728640 3.264361 1.413461 2.235443 12 H 4.371206 3.802240 2.864999 2.237178 2.696383 13 C 2.946054 4.471035 5.076893 1.489658 2.247219 14 C 4.487161 5.065755 4.474494 2.331595 3.333469 15 O 5.640643 6.090594 5.095623 3.541105 4.519237 16 O 3.048216 5.079907 6.072617 2.504269 2.945572 17 O 4.145244 5.403073 5.398785 2.360931 3.325925 18 C 3.494940 3.997849 3.484626 3.137927 4.032496 19 H 4.258443 4.607024 3.890600 4.246323 5.094920 20 H 4.087551 4.890305 4.310550 3.251674 4.292273 21 C 2.207159 3.460166 3.965787 2.839551 3.522472 22 H 2.611367 3.721952 4.352313 3.881273 4.428450 23 H 2.480874 4.315890 4.964204 2.980052 3.722444 11 12 13 14 15 11 C 0.000000 12 H 1.090817 0.000000 13 C 2.330890 3.358863 0.000000 14 C 1.484758 2.250272 2.280990 0.000000 15 O 2.501627 2.934237 3.407209 1.220866 0.000000 16 O 3.539068 4.553305 1.221084 3.408294 4.438042 17 O 2.358965 3.349467 1.408758 1.411729 2.234537 18 C 2.827656 3.512372 3.363242 2.944252 3.511264 19 H 3.883397 4.446335 4.437344 3.924791 4.274386 20 H 2.809211 3.614350 3.085020 2.343360 2.713537 21 C 3.238145 4.076534 2.922443 3.576866 4.454678 22 H 4.287468 5.034024 3.986986 4.660529 5.459514 23 H 3.551891 4.548475 2.485982 3.539799 4.409439 16 17 18 19 20 16 O 0.000000 17 O 2.234468 0.000000 18 C 4.134862 3.292125 0.000000 19 H 5.108246 4.289300 1.125428 0.000000 20 H 3.859192 2.588860 1.124787 1.796121 0.000000 21 C 3.346098 3.420605 1.516062 2.163707 2.167478 22 H 4.237988 4.504534 2.155202 2.249913 2.946285 23 H 2.601128 2.958029 2.173496 2.830162 2.282572 21 22 23 21 C 0.000000 22 H 1.126884 0.000000 23 H 1.120675 1.816446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.267028 1.409200 0.262000 2 6 0 -1.451036 -1.278640 0.017610 3 6 0 -2.330882 -0.494973 -0.721613 4 6 0 -2.250350 0.891253 -0.583704 5 1 0 -1.044100 2.488729 0.259738 6 1 0 -1.373229 -2.361458 -0.172767 7 1 0 -2.959774 -0.944896 -1.503034 8 1 0 -2.826381 1.552755 -1.246866 9 6 0 0.244643 -0.658329 -1.135785 10 1 0 -0.115729 -1.241638 -1.986570 11 6 0 0.333571 0.751182 -1.078823 12 1 0 -0.024694 1.449042 -1.836793 13 6 0 1.329704 -1.193303 -0.266575 14 6 0 1.504905 1.080620 -0.227968 15 8 0 2.046953 2.113616 0.132058 16 8 0 1.661690 -2.307598 0.106492 17 8 0 2.088428 -0.118103 0.236298 18 6 0 -0.853301 0.670275 1.486412 19 1 0 -1.447454 1.062581 2.358001 20 1 0 0.224252 0.887353 1.724956 21 6 0 -1.054827 -0.828785 1.383217 22 1 0 -1.905642 -1.120234 2.062214 23 1 0 -0.136209 -1.366561 1.733721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220348 0.8880150 0.6807431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2265335725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.011245 -0.005839 -0.008288 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494360205672E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 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 -0.001366919 0.000763137 -0.001574883 2 6 0.003121488 -0.005408299 0.001962465 3 6 -0.004309535 0.004312637 -0.001768654 4 6 0.003037573 0.000525973 -0.000009105 5 1 -0.000054067 -0.000207056 -0.000514354 6 1 0.000229085 -0.000561505 -0.000043069 7 1 -0.000364615 0.000549885 -0.000136432 8 1 0.000188689 -0.000007140 0.000256987 9 6 0.001631382 0.000753467 0.000035415 10 1 -0.000502249 0.000231726 0.000049171 11 6 -0.002071933 -0.000807676 0.002807574 12 1 0.000350939 -0.000173409 -0.001198015 13 6 0.000411162 -0.000236119 0.000554132 14 6 0.001223780 -0.000939279 -0.001368092 15 8 -0.000574368 -0.000367702 0.000205862 16 8 0.000358328 -0.000221443 -0.001986740 17 8 -0.000151836 0.000910204 0.000925468 18 6 0.002751905 0.001328543 -0.001047872 19 1 -0.000675642 0.001086959 -0.000645619 20 1 0.000778418 0.001375671 0.000376250 21 6 -0.005147100 0.000572416 0.001074494 22 1 0.001370299 -0.002176565 0.001740755 23 1 -0.000234786 -0.001304424 0.000304264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408299 RMS 0.001626291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006518326 RMS 0.000983430 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20474 0.00150 0.00550 0.00851 0.00894 Eigenvalues --- 0.01004 0.01240 0.01276 0.01401 0.01587 Eigenvalues --- 0.01690 0.02262 0.02476 0.02553 0.02768 Eigenvalues --- 0.03663 0.03907 0.04365 0.04490 0.04597 Eigenvalues --- 0.04939 0.05290 0.05670 0.06384 0.06499 Eigenvalues --- 0.07463 0.08437 0.08756 0.08966 0.09053 Eigenvalues --- 0.09308 0.09912 0.10536 0.11282 0.13822 Eigenvalues --- 0.16242 0.17224 0.18397 0.18946 0.23745 Eigenvalues --- 0.26109 0.29916 0.31157 0.31984 0.33570 Eigenvalues --- 0.34063 0.35295 0.35494 0.35877 0.37087 Eigenvalues --- 0.38222 0.39312 0.39778 0.40546 0.41394 Eigenvalues --- 0.42612 0.45260 0.45997 0.53447 0.54289 Eigenvalues --- 0.64232 0.95576 0.97725 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R7 D41 1 0.32363 0.31246 -0.30622 0.27994 0.27484 R3 R13 R1 D51 R9 1 0.26210 -0.26020 -0.24865 -0.22419 0.19031 RFO step: Lambda0=2.798675944D-06 Lambda=-1.96959131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06183560 RMS(Int)= 0.00217077 Iteration 2 RMS(Cart)= 0.00245717 RMS(Int)= 0.00028735 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00028734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63913 -0.00192 0.00000 -0.00619 -0.00619 2.63295 R2 2.08306 0.00002 0.00000 0.00001 0.00001 2.08307 R3 4.60950 -0.00028 0.00000 -0.05450 -0.05453 4.55497 R4 2.81332 0.00069 0.00000 0.00453 0.00429 2.81761 R5 2.62850 0.00652 0.00000 0.01249 0.01266 2.64116 R6 2.08281 0.00040 0.00000 0.00058 0.00058 2.08339 R7 4.55151 0.00058 0.00000 0.00919 0.00923 4.56074 R8 2.81831 0.00035 0.00000 -0.00403 -0.00400 2.81431 R9 2.63691 0.00103 0.00000 0.00168 0.00186 2.63878 R10 2.07746 0.00030 0.00000 0.00036 0.00036 2.07782 R11 2.07799 -0.00023 0.00000 0.00023 0.00023 2.07822 R12 2.06487 0.00047 0.00000 -0.00510 -0.00514 2.05972 R13 2.67105 -0.00143 0.00000 -0.00800 -0.00800 2.66305 R14 2.81504 0.00047 0.00000 -0.00129 -0.00139 2.81365 R15 2.06135 0.00119 0.00000 0.00486 0.00498 2.06633 R16 2.80579 0.00053 0.00000 0.00651 0.00657 2.81236 R17 2.30752 -0.00074 0.00000 -0.00141 -0.00141 2.30611 R18 2.66217 -0.00021 0.00000 -0.00205 -0.00204 2.66012 R19 2.30710 -0.00071 0.00000 -0.00104 -0.00104 2.30607 R20 2.66778 -0.00074 0.00000 -0.00655 -0.00643 2.66135 R21 2.12675 0.00017 0.00000 0.00122 0.00122 2.12798 R22 2.12554 0.00024 0.00000 0.00044 0.00044 2.12598 R23 2.86494 0.00578 0.00000 0.01068 0.01043 2.87537 R24 2.12950 0.00048 0.00000 -0.00046 -0.00046 2.12904 R25 2.11777 0.00092 0.00000 0.00865 0.00865 2.12642 A1 2.09943 -0.00045 0.00000 0.00211 0.00240 2.10184 A2 1.41378 -0.00013 0.00000 0.03977 0.03992 1.45370 A3 2.10555 0.00027 0.00000 -0.01770 -0.01848 2.08707 A4 1.44974 0.00004 0.00000 -0.03087 -0.03073 1.41901 A5 2.01703 0.00012 0.00000 0.00681 0.00700 2.02403 A6 2.18245 0.00004 0.00000 0.01418 0.01409 2.19654 A7 2.10177 0.00083 0.00000 0.00108 0.00127 2.10304 A8 1.47043 -0.00001 0.00000 -0.01852 -0.01858 1.45186 A9 2.07686 -0.00088 0.00000 0.00797 0.00745 2.08431 A10 1.40223 0.00010 0.00000 0.02477 0.02495 1.42718 A11 2.02166 0.00001 0.00000 -0.00235 -0.00217 2.01949 A12 2.22687 0.00042 0.00000 -0.02067 -0.02074 2.20614 A13 2.06085 -0.00074 0.00000 -0.00670 -0.00699 2.05386 A14 2.10487 0.00097 0.00000 0.01167 0.01179 2.11665 A15 2.10580 -0.00030 0.00000 -0.00634 -0.00620 2.09959 A16 2.05886 0.00139 0.00000 0.00974 0.00926 2.06812 A17 2.10706 -0.00080 0.00000 -0.00357 -0.00338 2.10369 A18 2.10340 -0.00060 0.00000 -0.00398 -0.00378 2.09962 A19 2.19502 0.00000 0.00000 -0.01757 -0.01738 2.17764 A20 2.09768 -0.00024 0.00000 0.01102 0.01122 2.10890 A21 1.86375 -0.00011 0.00000 -0.00038 -0.00082 1.86293 A22 1.09634 0.00162 0.00000 0.00048 -0.00006 1.09628 A23 2.20099 0.00058 0.00000 0.00346 0.00360 2.20460 A24 1.86919 0.00014 0.00000 0.00121 0.00081 1.87001 A25 2.11222 -0.00106 0.00000 -0.01404 -0.01398 2.09824 A26 1.11402 0.00159 0.00000 -0.00464 -0.00491 1.10911 A27 2.35184 0.00023 0.00000 0.00151 0.00149 2.35333 A28 1.90338 0.00011 0.00000 0.00366 0.00300 1.90638 A29 2.02750 -0.00032 0.00000 -0.00403 -0.00405 2.02345 A30 2.35603 0.00000 0.00000 -0.00206 -0.00198 2.35405 A31 1.90302 0.00006 0.00000 -0.00059 -0.00077 1.90225 A32 2.02412 -0.00006 0.00000 0.00269 0.00277 2.02689 A33 1.88395 -0.00018 0.00000 -0.00046 -0.00078 1.88317 A34 1.89358 -0.00089 0.00000 -0.02506 -0.02457 1.86901 A35 1.92289 -0.00042 0.00000 -0.01052 -0.01030 1.91259 A36 1.97997 0.00021 0.00000 0.00423 0.00286 1.98283 A37 1.84860 -0.00013 0.00000 -0.00016 -0.00077 1.84783 A38 1.90415 0.00071 0.00000 0.01239 0.01278 1.91693 A39 1.90987 0.00049 0.00000 0.01865 0.01903 1.92890 A40 1.97784 -0.00081 0.00000 0.00277 0.00119 1.97903 A41 1.84744 0.00082 0.00000 0.03391 0.03364 1.88108 A42 1.93843 -0.00044 0.00000 -0.01724 -0.01667 1.92176 A43 1.89134 0.00092 0.00000 0.02548 0.02536 1.91669 A44 1.92222 0.00064 0.00000 -0.00240 -0.00218 1.92004 A45 1.88213 -0.00111 0.00000 -0.04261 -0.04245 1.83967 D1 2.94421 -0.00025 0.00000 0.00906 0.00910 2.95331 D2 -0.02019 -0.00014 0.00000 -0.00445 -0.00444 -0.02462 D3 1.60968 -0.00035 0.00000 0.02125 0.02103 1.63071 D4 -1.35472 -0.00024 0.00000 0.00774 0.00750 -1.34722 D5 -0.58222 -0.00038 0.00000 -0.01595 -0.01564 -0.59786 D6 2.73657 -0.00028 0.00000 -0.02946 -0.02917 2.70740 D7 -1.97153 -0.00037 0.00000 0.04080 0.04059 -1.93094 D8 2.17793 0.00007 0.00000 0.04014 0.04037 2.21830 D9 0.14518 -0.00012 0.00000 0.05099 0.05120 0.19638 D10 -1.65039 0.00003 0.00000 0.08274 0.08270 -1.56769 D11 2.61643 0.00092 0.00000 0.10288 0.10246 2.71889 D12 0.46858 0.00044 0.00000 0.08343 0.08335 0.55193 D13 1.12364 -0.00022 0.00000 0.05818 0.05838 1.18201 D14 -0.89273 0.00067 0.00000 0.07832 0.07814 -0.81459 D15 -3.04058 0.00019 0.00000 0.05887 0.05903 -2.98155 D16 2.86733 -0.00004 0.00000 0.03010 0.03043 2.89776 D17 0.85096 0.00085 0.00000 0.05025 0.05020 0.90116 D18 -1.29689 0.00037 0.00000 0.03080 0.03109 -1.26580 D19 -2.97778 0.00072 0.00000 0.02456 0.02448 -2.95331 D20 0.00131 0.00020 0.00000 0.01444 0.01438 0.01568 D21 -1.66450 0.00062 0.00000 0.04197 0.04203 -1.62247 D22 1.31459 0.00010 0.00000 0.03185 0.03193 1.34652 D23 0.60751 0.00082 0.00000 0.00816 0.00800 0.61551 D24 -2.69659 0.00029 0.00000 -0.00196 -0.00210 -2.69869 D25 1.88779 -0.00075 0.00000 0.05044 0.05029 1.93808 D26 -2.26200 0.00010 0.00000 0.05086 0.05064 -2.21137 D27 -0.25025 0.00027 0.00000 0.06334 0.06299 -0.18727 D28 -0.67166 -0.00017 0.00000 0.06263 0.06238 -0.60928 D29 1.39875 0.00103 0.00000 0.11728 0.11738 1.51613 D30 -2.84622 -0.00004 0.00000 0.07731 0.07732 -2.76890 D31 2.89379 -0.00030 0.00000 0.04627 0.04596 2.93975 D32 -1.31899 0.00089 0.00000 0.10091 0.10095 -1.21804 D33 0.71923 -0.00017 0.00000 0.06095 0.06089 0.78012 D34 1.18510 -0.00070 0.00000 0.02599 0.02557 1.21067 D35 -3.02768 0.00049 0.00000 0.08064 0.08056 -2.94712 D36 -0.98946 -0.00058 0.00000 0.04067 0.04050 -0.94896 D37 0.02892 -0.00020 0.00000 -0.02695 -0.02689 0.00203 D38 2.99370 -0.00033 0.00000 -0.01343 -0.01335 2.98035 D39 -2.95008 0.00020 0.00000 -0.01858 -0.01864 -2.96872 D40 0.01470 0.00007 0.00000 -0.00506 -0.00510 0.00960 D41 -1.97471 0.00122 0.00000 0.00470 0.00493 -1.96978 D42 1.75720 0.00200 0.00000 0.01905 0.01936 1.77656 D43 0.10022 -0.00061 0.00000 -0.06300 -0.06321 0.03702 D44 -2.57173 0.00044 0.00000 -0.03857 -0.03875 -2.61048 D45 2.71527 -0.00135 0.00000 -0.07165 -0.07162 2.64365 D46 0.04332 -0.00030 0.00000 -0.04723 -0.04716 -0.00385 D47 -0.57961 0.00075 0.00000 0.08700 0.08704 -0.49257 D48 2.59701 -0.00006 0.00000 0.04360 0.04362 2.64064 D49 3.05327 0.00135 0.00000 0.10517 0.10521 -3.12471 D50 -0.05330 0.00054 0.00000 0.06177 0.06180 0.00850 D51 1.91732 -0.00011 0.00000 0.01314 0.01276 1.93008 D52 -1.75337 -0.00093 0.00000 -0.00985 -0.01019 -1.76357 D53 3.11457 -0.00003 0.00000 0.02625 0.02632 3.14089 D54 -0.01992 -0.00006 0.00000 0.01791 0.01795 -0.00198 D55 0.41376 0.00045 0.00000 0.04378 0.04362 0.45738 D56 -2.72073 0.00042 0.00000 0.03544 0.03524 -2.68548 D57 0.04082 -0.00059 0.00000 -0.05055 -0.05055 -0.00974 D58 -3.07306 -0.00124 0.00000 -0.08498 -0.08488 3.12524 D59 -0.01366 0.00040 0.00000 0.02100 0.02096 0.00730 D60 3.13353 0.00037 0.00000 0.01446 0.01437 -3.13529 D61 0.13606 0.00042 0.00000 -0.10139 -0.10146 0.03460 D62 -1.90882 -0.00071 0.00000 -0.16179 -0.16196 -2.07078 D63 2.31937 -0.00028 0.00000 -0.12400 -0.12421 2.19516 D64 2.24910 -0.00007 0.00000 -0.12172 -0.12184 2.12726 D65 0.20422 -0.00120 0.00000 -0.18212 -0.18235 0.02187 D66 -1.85078 -0.00077 0.00000 -0.14433 -0.14459 -1.99537 D67 -2.01894 0.00045 0.00000 -0.10474 -0.10456 -2.12350 D68 2.21936 -0.00068 0.00000 -0.16515 -0.16507 2.05430 D69 0.16437 -0.00025 0.00000 -0.12735 -0.12731 0.03706 Item Value Threshold Converged? Maximum Force 0.006518 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.247290 0.001800 NO RMS Displacement 0.061817 0.001200 NO Predicted change in Energy=-1.333418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.131010 5.754512 -2.139391 2 6 0 -4.432204 3.518858 -1.330328 3 6 0 -5.186196 4.540937 -1.913639 4 6 0 -4.510112 5.690623 -2.327179 5 1 0 -2.540537 6.559030 -2.607572 6 1 0 -4.879129 2.527415 -1.149315 7 1 0 -6.239101 4.386813 -2.190420 8 1 0 -5.028537 6.454352 -2.925006 9 6 0 -3.416726 3.058979 -3.165047 10 1 0 -4.346052 2.682853 -3.592708 11 6 0 -2.741440 4.216138 -3.601957 12 1 0 -3.069159 4.897867 -4.391568 13 6 0 -2.377308 2.122630 -2.655395 14 6 0 -1.290090 3.995806 -3.357245 15 8 0 -0.276825 4.650661 -3.540645 16 8 0 -2.389939 0.997437 -2.183158 17 8 0 -1.110593 2.723873 -2.779881 18 6 0 -2.520483 5.108525 -0.942275 19 1 0 -2.505871 5.879472 -0.121620 20 1 0 -1.442948 4.864103 -1.154055 21 6 0 -3.266233 3.868312 -0.472240 22 1 0 -3.645985 4.025584 0.576745 23 1 0 -2.558984 2.995580 -0.406407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710322 0.000000 3 C 2.397398 1.397642 0.000000 4 C 1.393295 2.390888 1.396381 0.000000 5 H 1.102316 3.801632 3.399081 2.170709 0.000000 6 H 3.801359 1.102481 2.175489 3.395500 4.883589 7 H 3.396092 2.181280 1.099533 2.169799 4.309515 8 H 2.169695 3.393485 2.169995 1.099747 2.510352 9 C 2.898190 2.146830 2.625499 2.970365 3.650869 10 H 3.608815 2.413440 2.641513 3.267286 4.388066 11 C 2.158115 2.916365 2.988769 2.631989 2.553098 12 H 2.410387 3.623637 3.278624 2.639415 2.494303 13 C 3.744983 2.815644 3.779982 4.169791 4.439660 14 C 2.822269 3.769450 4.190562 3.781797 2.948855 15 O 3.365764 4.840832 5.173114 4.524903 3.104335 16 O 4.814651 3.354955 4.521955 5.151880 5.579796 17 O 3.698255 3.710297 4.545617 4.534675 4.096690 18 C 1.491017 2.516407 2.893394 2.493075 2.208525 19 H 2.116085 3.277840 3.491010 2.986158 2.577394 20 H 2.147852 3.282744 3.833185 3.386274 2.488010 21 C 2.520998 1.489268 2.493253 2.882508 3.510875 22 H 3.260642 2.124108 2.973188 3.457144 4.216662 23 H 3.307893 2.153231 3.400312 3.841812 4.188513 6 7 8 9 10 6 H 0.000000 7 H 2.528000 0.000000 8 H 4.312335 2.505953 0.000000 9 C 2.546441 3.267850 3.766180 0.000000 10 H 2.505694 2.907495 3.890478 1.089959 0.000000 11 C 3.665645 3.775606 3.270884 1.409226 2.219420 12 H 4.405364 3.892912 2.900451 2.237557 2.678603 13 C 2.948091 4.500686 5.085816 1.488921 2.251302 14 C 4.462323 5.099714 4.495250 2.331773 3.334396 15 O 5.604269 6.118943 5.119676 3.540268 4.520352 16 O 3.099311 5.128739 6.106591 2.503668 2.941740 17 O 4.110864 5.423507 5.411823 2.361969 3.336250 18 C 3.502599 3.988341 3.468834 3.153507 4.030060 19 H 4.233768 4.521612 3.814879 4.248210 5.064888 20 H 4.155415 4.930005 4.303674 3.346395 4.374116 21 C 2.204057 3.472597 3.976101 2.815826 3.508367 22 H 2.597005 3.809454 4.480248 3.871420 4.435917 23 H 2.480759 4.319895 4.940156 2.889609 3.666596 11 12 13 14 15 11 C 0.000000 12 H 1.093452 0.000000 13 C 2.326230 3.345877 0.000000 14 C 1.488237 2.246915 2.276714 0.000000 15 O 2.503377 2.929558 3.403915 1.220318 0.000000 16 O 3.535050 4.533405 1.220339 3.402700 4.433291 17 O 2.358459 3.340623 1.407677 1.408326 2.233035 18 C 2.814087 3.499006 3.445410 2.929862 3.463404 19 H 3.864573 4.417386 4.533256 3.936444 4.262436 20 H 2.845728 3.623147 3.262319 2.373047 2.664810 21 C 3.192416 4.057086 2.933217 3.499236 4.354738 22 H 4.279727 5.077178 3.959483 4.585565 5.356758 23 H 3.425579 4.445276 2.419297 3.364222 4.215565 16 17 18 19 20 16 O 0.000000 17 O 2.230108 0.000000 18 C 4.296262 3.324327 0.000000 19 H 5.300721 4.355567 1.126076 0.000000 20 H 4.111806 2.708202 1.125022 1.796302 0.000000 21 C 3.455004 3.358829 1.521580 2.178497 2.186513 22 H 4.285368 4.403362 2.178747 2.285711 2.924407 23 H 2.679178 2.793750 2.180177 2.898405 2.301280 21 22 23 21 C 0.000000 22 H 1.126639 0.000000 23 H 1.125254 1.791387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.341549 1.369834 0.150198 2 6 0 -1.387238 -1.339896 0.116687 3 6 0 -2.325057 -0.659056 -0.664565 4 6 0 -2.297109 0.736863 -0.641965 5 1 0 -1.171466 2.455180 0.059670 6 1 0 -1.247575 -2.427477 0.002119 7 1 0 -2.951553 -1.189564 -1.396027 8 1 0 -2.908420 1.315589 -1.349652 9 6 0 0.264788 -0.696766 -1.094129 10 1 0 -0.094359 -1.309373 -1.921014 11 6 0 0.295980 0.712113 -1.092124 12 1 0 -0.059416 1.368833 -1.890904 13 6 0 1.398930 -1.151989 -0.243611 14 6 0 1.443060 1.124290 -0.238213 15 8 0 1.921517 2.193605 0.103580 16 8 0 1.844855 -2.238989 0.086248 17 8 0 2.080489 -0.028226 0.260561 18 6 0 -0.928058 0.749661 1.441532 19 1 0 -1.618079 1.149519 2.236536 20 1 0 0.101623 1.107863 1.719241 21 6 0 -0.978906 -0.771033 1.431061 22 1 0 -1.712028 -1.134052 2.205700 23 1 0 0.017339 -1.191761 1.741993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246783 0.8840364 0.6766625 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9982560259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 0.020966 -0.001052 -0.025767 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502808940624E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 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 0.003954023 -0.003232336 -0.000583053 2 6 0.000695866 -0.001247820 -0.001991564 3 6 0.002063073 0.003469143 -0.001480609 4 6 -0.006676799 -0.000808365 -0.000111124 5 1 0.000137560 0.000081131 0.000258738 6 1 -0.000238525 0.000080799 -0.000157230 7 1 0.000314851 -0.000460841 0.000604287 8 1 -0.000181110 0.000035252 -0.000027206 9 6 -0.001590729 -0.002923926 0.002788100 10 1 -0.001860509 -0.002159402 -0.000450040 11 6 0.001979219 0.008815154 0.001212944 12 1 0.000116648 -0.001344568 -0.000620227 13 6 -0.001255764 -0.002045010 -0.000809642 14 6 -0.000599037 0.000488147 -0.001126836 15 8 0.000645150 0.000386246 -0.000350655 16 8 -0.000459341 -0.000896830 0.000622390 17 8 0.001232277 0.000134035 0.000563518 18 6 0.000919682 0.002241745 -0.000052055 19 1 -0.000749207 -0.000895412 0.000835339 20 1 -0.000391626 -0.000864596 0.001266899 21 6 0.002210186 -0.000614290 0.001176150 22 1 -0.000421375 0.001384108 -0.000867749 23 1 0.000155487 0.000377636 -0.000700375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815154 RMS 0.001874115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005991829 RMS 0.000969155 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20633 0.00178 0.00572 0.00832 0.00895 Eigenvalues --- 0.01035 0.01236 0.01323 0.01480 0.01597 Eigenvalues --- 0.01674 0.02234 0.02513 0.02638 0.02850 Eigenvalues --- 0.03652 0.04073 0.04319 0.04497 0.04604 Eigenvalues --- 0.04960 0.05225 0.05672 0.06264 0.06546 Eigenvalues --- 0.07477 0.08387 0.08804 0.09009 0.09082 Eigenvalues --- 0.09335 0.09995 0.10598 0.11287 0.13871 Eigenvalues --- 0.16248 0.17350 0.18466 0.18960 0.23719 Eigenvalues --- 0.26167 0.29966 0.31202 0.32042 0.33574 Eigenvalues --- 0.34090 0.35303 0.35504 0.35881 0.37070 Eigenvalues --- 0.38228 0.39312 0.39777 0.40625 0.41470 Eigenvalues --- 0.42683 0.45277 0.45979 0.53505 0.54396 Eigenvalues --- 0.64274 0.95578 0.97740 Eigenvectors required to have negative eigenvalues: A22 A26 R5 R7 R3 1 0.32467 0.30797 -0.29749 0.29079 0.28822 D41 R13 R1 D51 R9 1 0.26110 -0.25958 -0.24921 -0.22360 0.19086 RFO step: Lambda0=2.037416287D-04 Lambda=-8.09938281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02937324 RMS(Int)= 0.00053123 Iteration 2 RMS(Cart)= 0.00067953 RMS(Int)= 0.00020747 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00020747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00471 0.00000 0.00516 0.00530 2.63825 R2 2.08307 0.00002 0.00000 0.00044 0.00044 2.08351 R3 4.55497 -0.00105 0.00000 0.01780 0.01787 4.57284 R4 2.81761 0.00045 0.00000 -0.00422 -0.00425 2.81336 R5 2.64116 0.00083 0.00000 -0.01782 -0.01779 2.62337 R6 2.08339 0.00000 0.00000 0.00002 0.00002 2.08341 R7 4.56074 -0.00089 0.00000 0.01477 0.01470 4.57544 R8 2.81431 0.00109 0.00000 0.00415 0.00405 2.81836 R9 2.63878 -0.00275 0.00000 -0.00105 -0.00086 2.63791 R10 2.07782 -0.00039 0.00000 -0.00009 -0.00009 2.07772 R11 2.07822 0.00012 0.00000 -0.00107 -0.00107 2.07716 R12 2.05972 0.00168 0.00000 0.00932 0.00930 2.06903 R13 2.66305 0.00599 0.00000 0.00276 0.00279 2.66584 R14 2.81365 0.00024 0.00000 -0.00081 -0.00080 2.81285 R15 2.06633 -0.00057 0.00000 0.00027 0.00027 2.06660 R16 2.81236 -0.00013 0.00000 0.00221 0.00223 2.81459 R17 2.30611 0.00107 0.00000 0.00076 0.00076 2.30687 R18 2.66012 0.00220 0.00000 0.00558 0.00553 2.66565 R19 2.30607 0.00080 0.00000 0.00071 0.00071 2.30678 R20 2.66135 0.00202 0.00000 0.00295 0.00292 2.66427 R21 2.12798 -0.00001 0.00000 0.00034 0.00034 2.12832 R22 2.12598 -0.00043 0.00000 -0.00230 -0.00230 2.12368 R23 2.87537 -0.00176 0.00000 0.00147 0.00130 2.87667 R24 2.12904 -0.00047 0.00000 -0.00167 -0.00167 2.12737 R25 2.12642 -0.00024 0.00000 -0.00342 -0.00342 2.12300 A1 2.10184 0.00000 0.00000 -0.00200 -0.00186 2.09998 A2 1.45370 -0.00045 0.00000 0.00455 0.00462 1.45832 A3 2.08707 0.00026 0.00000 0.00283 0.00265 2.08972 A4 1.41901 0.00000 0.00000 -0.00726 -0.00720 1.41181 A5 2.02403 -0.00045 0.00000 -0.00211 -0.00209 2.02193 A6 2.19654 0.00094 0.00000 0.00473 0.00463 2.20117 A7 2.10304 0.00006 0.00000 -0.00223 -0.00222 2.10082 A8 1.45186 0.00007 0.00000 0.00038 0.00038 1.45224 A9 2.08431 -0.00056 0.00000 0.01045 0.01031 2.09462 A10 1.42718 -0.00087 0.00000 -0.01778 -0.01772 1.40946 A11 2.01949 0.00029 0.00000 0.00213 0.00191 2.02141 A12 2.20614 0.00138 0.00000 -0.00930 -0.00938 2.19676 A13 2.05386 0.00099 0.00000 0.01275 0.01252 2.06639 A14 2.11665 -0.00124 0.00000 -0.01497 -0.01489 2.10176 A15 2.09959 0.00031 0.00000 0.00351 0.00362 2.10321 A16 2.06812 -0.00120 0.00000 -0.01339 -0.01348 2.05464 A17 2.10369 0.00079 0.00000 0.00840 0.00845 2.11214 A18 2.09962 0.00044 0.00000 0.00464 0.00468 2.10430 A19 2.17764 0.00045 0.00000 0.03707 0.03686 2.21450 A20 2.10890 -0.00096 0.00000 -0.02155 -0.02211 2.08679 A21 1.86293 0.00040 0.00000 0.00649 0.00638 1.86931 A22 1.09628 -0.00198 0.00000 0.02057 0.02002 1.11630 A23 2.20460 -0.00047 0.00000 -0.00652 -0.00713 2.19747 A24 1.87001 -0.00068 0.00000 -0.00550 -0.00559 1.86442 A25 2.09824 0.00058 0.00000 -0.00636 -0.00636 2.09187 A26 1.10911 -0.00135 0.00000 -0.00430 -0.00445 1.10465 A27 2.35333 -0.00004 0.00000 -0.00162 -0.00157 2.35176 A28 1.90638 -0.00089 0.00000 -0.00377 -0.00391 1.90247 A29 2.02345 0.00093 0.00000 0.00533 0.00537 2.02882 A30 2.35405 -0.00007 0.00000 -0.00320 -0.00315 2.35090 A31 1.90225 -0.00001 0.00000 0.00308 0.00295 1.90519 A32 2.02689 0.00008 0.00000 0.00013 0.00018 2.02707 A33 1.88317 0.00119 0.00000 -0.00066 -0.00093 1.88223 A34 1.86901 0.00079 0.00000 0.00552 0.00549 1.87451 A35 1.91259 0.00133 0.00000 0.02077 0.02089 1.93348 A36 1.98283 -0.00071 0.00000 -0.00206 -0.00244 1.98039 A37 1.84783 0.00006 0.00000 0.01054 0.01017 1.85800 A38 1.91693 -0.00053 0.00000 -0.01763 -0.01747 1.89946 A39 1.92890 -0.00084 0.00000 -0.01564 -0.01561 1.91329 A40 1.97903 0.00093 0.00000 -0.00071 -0.00132 1.97771 A41 1.88108 -0.00042 0.00000 -0.01451 -0.01455 1.86653 A42 1.92176 -0.00005 0.00000 0.00555 0.00569 1.92745 A43 1.91669 -0.00088 0.00000 -0.01813 -0.01808 1.89861 A44 1.92004 -0.00038 0.00000 0.00452 0.00462 1.92466 A45 1.83967 0.00079 0.00000 0.02457 0.02460 1.86427 D1 2.95331 0.00025 0.00000 -0.00344 -0.00338 2.94993 D2 -0.02462 0.00000 0.00000 -0.00143 -0.00142 -0.02604 D3 1.63071 0.00053 0.00000 0.00178 0.00175 1.63246 D4 -1.34722 0.00028 0.00000 0.00378 0.00371 -1.34351 D5 -0.59786 -0.00037 0.00000 -0.00750 -0.00747 -0.60532 D6 2.70740 -0.00062 0.00000 -0.00549 -0.00550 2.70189 D7 -1.93094 0.00012 0.00000 0.00907 0.00938 -1.92156 D8 2.21830 0.00001 0.00000 0.01059 0.01081 2.22911 D9 0.19638 0.00040 0.00000 0.01767 0.01787 0.21425 D10 -1.56769 0.00106 0.00000 0.05932 0.05944 -1.50825 D11 2.71889 -0.00010 0.00000 0.03366 0.03360 2.75249 D12 0.55193 0.00050 0.00000 0.03969 0.03979 0.59173 D13 1.18201 0.00056 0.00000 0.05539 0.05552 1.23753 D14 -0.81459 -0.00060 0.00000 0.02974 0.02968 -0.78491 D15 -2.98155 0.00000 0.00000 0.03576 0.03587 -2.94568 D16 2.89776 0.00075 0.00000 0.04657 0.04672 2.94448 D17 0.90116 -0.00040 0.00000 0.02092 0.02088 0.92204 D18 -1.26580 0.00020 0.00000 0.02694 0.02708 -1.23873 D19 -2.95331 -0.00044 0.00000 0.00806 0.00807 -2.94524 D20 0.01568 0.00003 0.00000 0.01692 0.01686 0.03254 D21 -1.62247 -0.00145 0.00000 -0.01227 -0.01219 -1.63466 D22 1.34652 -0.00098 0.00000 -0.00341 -0.00340 1.34312 D23 0.61551 0.00007 0.00000 -0.02000 -0.02006 0.59545 D24 -2.69869 0.00053 0.00000 -0.01114 -0.01127 -2.70995 D25 1.93808 -0.00029 0.00000 -0.00985 -0.01030 1.92778 D26 -2.21137 -0.00004 0.00000 -0.00812 -0.00848 -2.21985 D27 -0.18727 -0.00006 0.00000 -0.02061 -0.02082 -0.20808 D28 -0.60928 -0.00008 0.00000 0.05243 0.05243 -0.55685 D29 1.51613 -0.00089 0.00000 0.01876 0.01890 1.53503 D30 -2.76890 -0.00022 0.00000 0.04279 0.04295 -2.72595 D31 2.93975 0.00044 0.00000 0.02684 0.02664 2.96639 D32 -1.21804 -0.00037 0.00000 -0.00683 -0.00689 -1.22492 D33 0.78012 0.00030 0.00000 0.01720 0.01716 0.79728 D34 1.21067 0.00058 0.00000 0.05529 0.05500 1.26566 D35 -2.94712 -0.00024 0.00000 0.02161 0.02147 -2.92565 D36 -0.94896 0.00044 0.00000 0.04564 0.04551 -0.90344 D37 0.00203 -0.00032 0.00000 -0.00305 -0.00312 -0.00109 D38 2.98035 -0.00004 0.00000 -0.00468 -0.00469 2.97566 D39 -2.96872 -0.00062 0.00000 -0.00989 -0.01000 -2.97873 D40 0.00960 -0.00034 0.00000 -0.01152 -0.01158 -0.00198 D41 -1.96978 -0.00004 0.00000 0.04291 0.04337 -1.92642 D42 1.77656 0.00009 0.00000 -0.00380 -0.00341 1.77315 D43 0.03702 -0.00029 0.00000 -0.07327 -0.07378 -0.03677 D44 -2.61048 0.00074 0.00000 -0.03341 -0.03432 -2.64480 D45 2.64365 -0.00082 0.00000 -0.04200 -0.04158 2.60207 D46 -0.00385 0.00021 0.00000 -0.00214 -0.00211 -0.00596 D47 -0.49257 -0.00024 0.00000 0.08536 0.08496 -0.40761 D48 2.64064 0.00001 0.00000 0.07481 0.07414 2.71478 D49 -3.12471 -0.00024 0.00000 0.03432 0.03456 -3.09014 D50 0.00850 0.00001 0.00000 0.02377 0.02375 0.03224 D51 1.93008 0.00086 0.00000 0.03151 0.03099 1.96106 D52 -1.76357 -0.00066 0.00000 -0.01284 -0.01296 -1.77653 D53 3.14089 -0.00060 0.00000 -0.02996 -0.02989 3.11100 D54 -0.00198 -0.00038 0.00000 -0.02012 -0.02023 -0.02221 D55 0.45738 0.00068 0.00000 0.00706 0.00699 0.46437 D56 -2.68548 0.00090 0.00000 0.01690 0.01665 -2.66883 D57 -0.00974 -0.00026 0.00000 -0.03635 -0.03631 -0.04605 D58 3.12524 -0.00006 0.00000 -0.04471 -0.04491 3.08034 D59 0.00730 0.00039 0.00000 0.03496 0.03509 0.04239 D60 -3.13529 0.00057 0.00000 0.04272 0.04273 -3.09256 D61 0.03460 -0.00022 0.00000 -0.05669 -0.05663 -0.02202 D62 -2.07078 0.00033 0.00000 -0.02463 -0.02471 -2.09549 D63 2.19516 0.00011 0.00000 -0.04649 -0.04656 2.14860 D64 2.12726 -0.00005 0.00000 -0.06356 -0.06349 2.06377 D65 0.02187 0.00049 0.00000 -0.03150 -0.03157 -0.00970 D66 -1.99537 0.00027 0.00000 -0.05335 -0.05342 -2.04879 D67 -2.12350 -0.00079 0.00000 -0.07045 -0.07026 -2.19376 D68 2.05430 -0.00024 0.00000 -0.03839 -0.03834 2.01596 D69 0.03706 -0.00047 0.00000 -0.06025 -0.06019 -0.02313 Item Value Threshold Converged? Maximum Force 0.005992 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.159634 0.001800 NO RMS Displacement 0.029381 0.001200 NO Predicted change in Energy=-3.385588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134103 5.764935 -2.138474 2 6 0 -4.428833 3.535366 -1.318168 3 6 0 -5.176606 4.546223 -1.906535 4 6 0 -4.515050 5.699158 -2.332786 5 1 0 -2.542516 6.564399 -2.614384 6 1 0 -4.875940 2.543748 -1.138507 7 1 0 -6.230375 4.377371 -2.170967 8 1 0 -5.038140 6.451809 -2.939496 9 6 0 -3.415830 3.047086 -3.180667 10 1 0 -4.362133 2.663776 -3.576083 11 6 0 -2.737424 4.213910 -3.590992 12 1 0 -3.049779 4.889000 -4.392640 13 6 0 -2.385875 2.092677 -2.686785 14 6 0 -1.287833 3.980099 -3.341229 15 8 0 -0.269125 4.625851 -3.529195 16 8 0 -2.407165 0.946348 -2.267633 17 8 0 -1.117466 2.704990 -2.764338 18 6 0 -2.527797 5.139978 -0.930894 19 1 0 -2.570891 5.899872 -0.100738 20 1 0 -1.439791 4.916172 -1.101444 21 6 0 -3.244818 3.875944 -0.477681 22 1 0 -3.620948 4.029238 0.572250 23 1 0 -2.527024 3.012410 -0.442920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705588 0.000000 3 C 2.389743 1.388226 0.000000 4 C 1.396101 2.391418 1.395924 0.000000 5 H 1.102547 3.796500 3.393010 2.172287 0.000000 6 H 3.796047 1.102492 2.165681 3.393104 4.877368 7 H 3.393124 2.163744 1.099483 2.171553 4.310454 8 H 2.176877 3.391991 2.171967 1.099184 2.519229 9 C 2.924422 2.175660 2.640295 2.993438 3.668085 10 H 3.632074 2.421218 2.644686 3.283704 4.410298 11 C 2.161675 2.913248 2.982857 2.636095 2.552753 12 H 2.419842 3.631321 3.289621 2.654500 2.495290 13 C 3.787607 2.850990 3.796954 4.203023 4.475050 14 C 2.835661 3.762505 4.183468 3.793026 2.963299 15 O 3.382265 4.835387 5.169404 4.539962 3.124605 16 O 4.874823 3.419304 4.556237 5.199675 5.630369 17 O 3.717767 3.707571 4.539007 4.549160 4.116830 18 C 1.488767 2.517677 2.884546 2.495427 2.205296 19 H 2.118439 3.244221 3.447175 2.966830 2.600158 20 H 2.160213 3.299693 3.840419 3.403893 2.494322 21 C 2.517693 1.491411 2.494535 2.894653 3.505213 22 H 3.255409 2.114301 2.971821 3.468038 4.212445 23 H 3.289353 2.157874 3.393381 3.839590 4.163187 6 7 8 9 10 6 H 0.000000 7 H 2.502527 0.000000 8 H 4.306136 2.513037 0.000000 9 C 2.560408 3.272738 3.779180 0.000000 10 H 2.494029 2.898463 3.900183 1.094883 0.000000 11 C 3.657509 3.774108 3.275047 1.410702 2.245622 12 H 4.407318 3.913283 2.916776 2.235066 2.709365 13 C 2.966657 4.501786 5.108856 1.488497 2.241116 14 C 4.448550 5.094709 4.509495 2.329091 3.352489 15 O 5.592252 6.119070 5.140562 3.537757 4.539234 16 O 3.149835 5.137918 6.138692 2.502826 2.912645 17 O 4.098226 5.412096 5.425958 2.360686 3.344920 18 C 3.506748 3.978496 3.472349 3.198480 4.061205 19 H 4.201640 4.471653 3.801382 4.282321 5.075321 20 H 4.175750 4.938004 4.322584 3.423651 4.442658 21 C 2.207260 3.468746 3.988938 2.832382 3.509678 22 H 2.590053 3.802045 4.495514 3.884724 4.429730 23 H 2.494171 4.308604 4.936402 2.878617 3.647722 11 12 13 14 15 11 C 0.000000 12 H 1.093596 0.000000 13 C 2.332554 3.342174 0.000000 14 C 1.489417 2.244108 2.279551 0.000000 15 O 2.503200 2.923494 3.406942 1.220693 0.000000 16 O 3.540807 4.524722 1.220742 3.407222 4.438636 17 O 2.363146 3.339925 1.410604 1.409869 2.234814 18 C 2.824476 3.509863 3.519849 2.948312 3.480961 19 H 3.879700 4.435270 4.606148 3.979013 4.321524 20 H 2.893937 3.663982 3.373500 2.432275 2.710852 21 C 3.172439 4.048608 2.966136 3.469949 4.327683 22 H 4.259964 5.071050 3.987102 4.556441 5.330339 23 H 3.376126 4.403992 2.429148 3.297304 4.150469 16 17 18 19 20 16 O 0.000000 17 O 2.236708 0.000000 18 C 4.403175 3.358529 0.000000 19 H 5.409217 4.406186 1.126257 0.000000 20 H 4.249154 2.785397 1.123803 1.802350 0.000000 21 C 3.533853 3.335500 1.522269 2.166229 2.174690 22 H 4.363761 4.376514 2.165217 2.248289 2.888832 23 H 2.759086 2.733193 2.182811 2.907997 2.289114 21 22 23 21 C 0.000000 22 H 1.125756 0.000000 23 H 1.123444 1.805873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.404145 1.335189 0.101467 2 6 0 -1.355917 -1.369363 0.158722 3 6 0 -2.295828 -0.749510 -0.653387 4 6 0 -2.325983 0.645650 -0.688374 5 1 0 -1.265287 2.421595 -0.025220 6 1 0 -1.176120 -2.453915 0.075606 7 1 0 -2.891375 -1.338662 -1.365487 8 1 0 -2.943670 1.173027 -1.429009 9 6 0 0.309451 -0.718580 -1.080845 10 1 0 -0.038039 -1.390608 -1.872298 11 6 0 0.278393 0.691724 -1.093464 12 1 0 -0.071938 1.318150 -1.918576 13 6 0 1.458351 -1.123510 -0.225460 14 6 0 1.405465 1.155397 -0.237264 15 8 0 1.852787 2.247043 0.076270 16 8 0 1.962635 -2.190219 0.087658 17 8 0 2.073039 0.034009 0.296182 18 6 0 -1.001965 0.779117 1.422626 19 1 0 -1.754107 1.135782 2.181261 20 1 0 -0.006837 1.191719 1.742646 21 6 0 -0.957970 -0.742232 1.452032 22 1 0 -1.681560 -1.110769 2.231728 23 1 0 0.062132 -1.096272 1.762149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222674 0.8741238 0.6710765 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1423630817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.011060 0.003580 -0.016641 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501873807569E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 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 0.000059825 0.000781525 -0.001544314 2 6 0.005004354 -0.006138450 0.002888020 3 6 -0.004609629 0.003677757 -0.002201478 4 6 0.001882932 0.000005390 0.000523059 5 1 -0.000010844 -0.000025291 0.000121158 6 1 0.000085910 -0.000084578 0.000372463 7 1 -0.000423730 0.000413971 -0.000490125 8 1 0.000227006 -0.000044834 -0.000090961 9 6 -0.001511466 -0.000628451 0.000483010 10 1 0.001359101 0.001695080 -0.000307719 11 6 0.000062319 -0.001213386 -0.001551241 12 1 -0.000417819 0.000013460 0.000664970 13 6 0.000391286 0.000793488 0.000469101 14 6 0.000338741 0.000206200 0.000816100 15 8 -0.000381625 -0.000268681 0.000442209 16 8 0.000262524 0.001243599 0.000404981 17 8 -0.000699123 -0.000337967 -0.000979850 18 6 0.000194958 -0.001252521 0.001163972 19 1 0.000392508 0.000424147 -0.000311336 20 1 0.000012438 0.000766391 -0.000809170 21 6 -0.002430819 0.000664972 -0.000720241 22 1 0.000424173 -0.000819299 0.000671512 23 1 -0.000213020 0.000127478 -0.000014121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006138450 RMS 0.001469515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169194 RMS 0.000751852 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20828 0.00108 0.00421 0.00801 0.00881 Eigenvalues --- 0.01025 0.01164 0.01241 0.01515 0.01607 Eigenvalues --- 0.01680 0.02218 0.02554 0.02701 0.02912 Eigenvalues --- 0.03671 0.04125 0.04360 0.04510 0.04642 Eigenvalues --- 0.04982 0.05230 0.05984 0.06348 0.06646 Eigenvalues --- 0.07525 0.08504 0.08761 0.09033 0.09124 Eigenvalues --- 0.09393 0.10006 0.10697 0.11293 0.14112 Eigenvalues --- 0.16244 0.17435 0.18639 0.19068 0.23741 Eigenvalues --- 0.26208 0.30002 0.31267 0.32038 0.33639 Eigenvalues --- 0.34141 0.35309 0.35520 0.35886 0.37089 Eigenvalues --- 0.38240 0.39330 0.39778 0.40623 0.41577 Eigenvalues --- 0.42776 0.45280 0.46151 0.53568 0.54607 Eigenvalues --- 0.64321 0.95582 0.97771 Eigenvectors required to have negative eigenvalues: A26 A22 R5 R7 R3 1 0.31760 0.31303 -0.29419 0.28861 0.26876 D41 R13 R1 D51 R9 1 0.25881 -0.25876 -0.24694 -0.23641 0.19033 RFO step: Lambda0=4.021488010D-05 Lambda=-4.99299655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01631223 RMS(Int)= 0.00022666 Iteration 2 RMS(Cart)= 0.00026789 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 -0.00093 0.00000 -0.00285 -0.00283 2.63542 R2 2.08351 -0.00008 0.00000 -0.00070 -0.00070 2.08281 R3 4.57284 -0.00020 0.00000 0.00272 0.00273 4.57557 R4 2.81336 0.00061 0.00000 0.00197 0.00196 2.81532 R5 2.62337 0.00617 0.00000 0.01137 0.01136 2.63473 R6 2.08341 0.00010 0.00000 -0.00040 -0.00040 2.08301 R7 4.57544 -0.00078 0.00000 0.00317 0.00316 4.57860 R8 2.81836 -0.00120 0.00000 -0.00353 -0.00354 2.81482 R9 2.63791 0.00058 0.00000 0.00181 0.00182 2.63974 R10 2.07772 0.00046 0.00000 -0.00004 -0.00004 2.07768 R11 2.07716 -0.00009 0.00000 0.00054 0.00054 2.07770 R12 2.06903 -0.00106 0.00000 -0.00327 -0.00328 2.06575 R13 2.66584 -0.00015 0.00000 -0.00160 -0.00158 2.66426 R14 2.81285 -0.00048 0.00000 -0.00040 -0.00042 2.81243 R15 2.06660 -0.00027 0.00000 -0.00223 -0.00222 2.06437 R16 2.81459 -0.00005 0.00000 -0.00231 -0.00228 2.81231 R17 2.30687 -0.00103 0.00000 -0.00037 -0.00037 2.30650 R18 2.66565 -0.00105 0.00000 -0.00153 -0.00157 2.66409 R19 2.30678 -0.00053 0.00000 -0.00034 -0.00034 2.30643 R20 2.66427 -0.00090 0.00000 0.00004 0.00004 2.66431 R21 2.12832 0.00004 0.00000 -0.00014 -0.00014 2.12818 R22 2.12368 -0.00002 0.00000 0.00025 0.00025 2.12393 R23 2.87667 0.00112 0.00000 -0.00044 -0.00045 2.87622 R24 2.12737 0.00037 0.00000 0.00082 0.00082 2.12819 R25 2.12300 -0.00023 0.00000 0.00142 0.00142 2.12442 A1 2.09998 -0.00021 0.00000 0.00328 0.00329 2.10327 A2 1.45832 0.00017 0.00000 -0.01071 -0.01068 1.44764 A3 2.08972 0.00022 0.00000 -0.00097 -0.00101 2.08872 A4 1.41181 0.00017 0.00000 0.00489 0.00492 1.41673 A5 2.02193 -0.00001 0.00000 0.00054 0.00053 2.02247 A6 2.20117 -0.00046 0.00000 0.00085 0.00078 2.20195 A7 2.10082 0.00032 0.00000 0.00227 0.00228 2.10310 A8 1.45224 -0.00022 0.00000 -0.00386 -0.00387 1.44837 A9 2.09462 -0.00008 0.00000 -0.00724 -0.00722 2.08740 A10 1.40946 0.00061 0.00000 0.00834 0.00834 1.41780 A11 2.02141 -0.00016 0.00000 0.00157 0.00150 2.02291 A12 2.19676 -0.00044 0.00000 0.00604 0.00600 2.20276 A13 2.06639 -0.00149 0.00000 -0.00429 -0.00434 2.06205 A14 2.10176 0.00137 0.00000 0.00541 0.00542 2.10718 A15 2.10321 0.00007 0.00000 -0.00189 -0.00187 2.10134 A16 2.05464 0.00094 0.00000 0.00715 0.00714 2.06178 A17 2.11214 -0.00068 0.00000 -0.00463 -0.00463 2.10751 A18 2.10430 -0.00028 0.00000 -0.00309 -0.00309 2.10121 A19 2.21450 -0.00083 0.00000 -0.01539 -0.01538 2.19912 A20 2.08679 0.00132 0.00000 0.01376 0.01378 2.10057 A21 1.86931 -0.00048 0.00000 -0.00120 -0.00124 1.86807 A22 1.11630 -0.00081 0.00000 -0.00601 -0.00611 1.11019 A23 2.19747 0.00005 0.00000 0.00049 0.00032 2.19779 A24 1.86442 0.00001 0.00000 0.00254 0.00243 1.86685 A25 2.09187 0.00022 0.00000 0.00982 0.00979 2.10166 A26 1.10465 -0.00114 0.00000 0.00659 0.00656 1.11122 A27 2.35176 0.00014 0.00000 0.00181 0.00183 2.35359 A28 1.90247 0.00051 0.00000 0.00045 0.00027 1.90274 A29 2.02882 -0.00065 0.00000 -0.00199 -0.00197 2.02685 A30 2.35090 0.00020 0.00000 0.00268 0.00271 2.35361 A31 1.90519 -0.00003 0.00000 -0.00164 -0.00171 1.90348 A32 2.02707 -0.00017 0.00000 -0.00101 -0.00098 2.02609 A33 1.88223 0.00001 0.00000 0.00149 0.00130 1.88354 A34 1.87451 -0.00031 0.00000 -0.00127 -0.00126 1.87324 A35 1.93348 -0.00091 0.00000 -0.00791 -0.00788 1.92560 A36 1.98039 0.00038 0.00000 0.00020 0.00013 1.98052 A37 1.85800 -0.00003 0.00000 -0.00155 -0.00160 1.85641 A38 1.89946 0.00038 0.00000 0.00380 0.00385 1.90331 A39 1.91329 0.00047 0.00000 0.00664 0.00663 1.91991 A40 1.97771 -0.00002 0.00000 0.00531 0.00520 1.98292 A41 1.86653 0.00035 0.00000 0.00748 0.00744 1.87396 A42 1.92745 -0.00029 0.00000 -0.00446 -0.00443 1.92302 A43 1.89861 0.00041 0.00000 0.00707 0.00703 1.90564 A44 1.92466 -0.00013 0.00000 -0.00574 -0.00572 1.91893 A45 1.86427 -0.00032 0.00000 -0.00996 -0.00994 1.85433 D1 2.94993 0.00006 0.00000 -0.00219 -0.00217 2.94776 D2 -0.02604 0.00020 0.00000 0.00199 0.00198 -0.02406 D3 1.63246 -0.00030 0.00000 -0.00034 -0.00032 1.63214 D4 -1.34351 -0.00017 0.00000 0.00384 0.00383 -1.33968 D5 -0.60532 0.00008 0.00000 0.00578 0.00580 -0.59953 D6 2.70189 0.00021 0.00000 0.00996 0.00995 2.71184 D7 -1.92156 -0.00046 0.00000 -0.00821 -0.00818 -1.92975 D8 2.22911 -0.00016 0.00000 -0.01327 -0.01322 2.21589 D9 0.21425 -0.00020 0.00000 -0.01766 -0.01764 0.19661 D10 -1.50825 -0.00028 0.00000 -0.02265 -0.02262 -1.53088 D11 2.75249 0.00042 0.00000 -0.01586 -0.01585 2.73664 D12 0.59173 0.00022 0.00000 -0.01864 -0.01859 0.57314 D13 1.23753 -0.00031 0.00000 -0.01437 -0.01435 1.22318 D14 -0.78491 0.00038 0.00000 -0.00758 -0.00758 -0.79249 D15 -2.94568 0.00018 0.00000 -0.01036 -0.01032 -2.95599 D16 2.94448 -0.00035 0.00000 -0.00674 -0.00671 2.93777 D17 0.92204 0.00034 0.00000 0.00006 0.00006 0.92210 D18 -1.23873 0.00014 0.00000 -0.00272 -0.00268 -1.24140 D19 -2.94524 0.00025 0.00000 -0.00485 -0.00484 -2.95008 D20 0.03254 -0.00008 0.00000 -0.01035 -0.01036 0.02218 D21 -1.63466 0.00075 0.00000 0.00199 0.00199 -1.63267 D22 1.34312 0.00042 0.00000 -0.00351 -0.00352 1.33959 D23 0.59545 0.00006 0.00000 0.00458 0.00457 0.60003 D24 -2.70995 -0.00027 0.00000 -0.00092 -0.00094 -2.71090 D25 1.92778 -0.00029 0.00000 0.00190 0.00182 1.92961 D26 -2.21985 -0.00005 0.00000 0.00327 0.00319 -2.21666 D27 -0.20808 0.00013 0.00000 0.01222 0.01218 -0.19590 D28 -0.55685 -0.00006 0.00000 -0.01787 -0.01788 -0.57473 D29 1.53503 0.00068 0.00000 -0.00087 -0.00083 1.53420 D30 -2.72595 0.00035 0.00000 -0.01080 -0.01076 -2.73672 D31 2.96639 -0.00034 0.00000 -0.00912 -0.00917 2.95722 D32 -1.22492 0.00039 0.00000 0.00788 0.00788 -1.21704 D33 0.79728 0.00007 0.00000 -0.00205 -0.00206 0.79523 D34 1.26566 -0.00079 0.00000 -0.02526 -0.02535 1.24032 D35 -2.92565 -0.00006 0.00000 -0.00826 -0.00829 -2.93394 D36 -0.90344 -0.00039 0.00000 -0.01819 -0.01823 -0.92167 D37 -0.00109 0.00010 0.00000 0.00067 0.00065 -0.00044 D38 2.97566 -0.00008 0.00000 -0.00365 -0.00365 2.97201 D39 -2.97873 0.00030 0.00000 0.00546 0.00543 -2.97329 D40 -0.00198 0.00013 0.00000 0.00115 0.00114 -0.00084 D41 -1.92642 -0.00172 0.00000 -0.01693 -0.01688 -1.94330 D42 1.77315 -0.00166 0.00000 -0.01082 -0.01072 1.76243 D43 -0.03677 0.00022 0.00000 0.03637 0.03628 -0.00048 D44 -2.64480 -0.00038 0.00000 0.00895 0.00887 -2.63592 D45 2.60207 0.00066 0.00000 0.03548 0.03547 2.63754 D46 -0.00596 0.00006 0.00000 0.00806 0.00806 0.00210 D47 -0.40761 -0.00061 0.00000 -0.05519 -0.05522 -0.46283 D48 2.71478 -0.00052 0.00000 -0.03617 -0.03621 2.67857 D49 -3.09014 -0.00033 0.00000 -0.04483 -0.04482 -3.13496 D50 0.03224 -0.00024 0.00000 -0.02581 -0.02581 0.00643 D51 1.96106 0.00089 0.00000 -0.01562 -0.01572 1.94535 D52 -1.77653 0.00150 0.00000 0.01257 0.01254 -1.76399 D53 3.11100 0.00034 0.00000 0.01657 0.01661 3.12761 D54 -0.02221 0.00015 0.00000 0.01223 0.01222 -0.00999 D55 0.46437 -0.00016 0.00000 -0.00564 -0.00570 0.45868 D56 -2.66883 -0.00035 0.00000 -0.00998 -0.01008 -2.67892 D57 -0.04605 0.00032 0.00000 0.03333 0.03336 -0.01268 D58 3.08034 0.00040 0.00000 0.04843 0.04841 3.12875 D59 0.04239 -0.00030 0.00000 -0.02838 -0.02838 0.01401 D60 -3.09256 -0.00045 0.00000 -0.03184 -0.03187 -3.12443 D61 -0.02202 0.00024 0.00000 0.02307 0.02310 0.00108 D62 -2.09549 -0.00047 0.00000 0.00555 0.00553 -2.08996 D63 2.14860 -0.00025 0.00000 0.01669 0.01668 2.16529 D64 2.06377 0.00035 0.00000 0.02422 0.02426 2.08803 D65 -0.00970 -0.00036 0.00000 0.00671 0.00669 -0.00301 D66 -2.04879 -0.00014 0.00000 0.01785 0.01784 -2.03095 D67 -2.19376 0.00080 0.00000 0.02818 0.02824 -2.16552 D68 2.01596 0.00009 0.00000 0.01067 0.01067 2.02663 D69 -0.02313 0.00030 0.00000 0.02181 0.02182 -0.00131 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.122761 0.001800 NO RMS Displacement 0.016326 0.001200 NO Predicted change in Energy=-2.358158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129840 5.762888 -2.134229 2 6 0 -4.429275 3.524989 -1.322439 3 6 0 -5.178107 4.542965 -1.911404 4 6 0 -4.509013 5.695578 -2.329850 5 1 0 -2.536058 6.562315 -2.606593 6 1 0 -4.876620 2.533739 -1.142640 7 1 0 -6.230136 4.379735 -2.186016 8 1 0 -5.027979 6.449990 -2.938433 9 6 0 -3.416768 3.050121 -3.182591 10 1 0 -4.358254 2.671234 -3.588814 11 6 0 -2.741255 4.213827 -3.603537 12 1 0 -3.067762 4.894140 -4.393442 13 6 0 -2.384482 2.107443 -2.671994 14 6 0 -1.291371 3.987987 -3.355347 15 8 0 -0.275277 4.639310 -3.536959 16 8 0 -2.404315 0.980909 -2.202670 17 8 0 -1.115589 2.711709 -2.782629 18 6 0 -2.523673 5.127146 -0.930938 19 1 0 -2.548280 5.888163 -0.101155 20 1 0 -1.439570 4.895432 -1.116051 21 6 0 -3.253998 3.871819 -0.475584 22 1 0 -3.629671 4.022855 0.575300 23 1 0 -2.538168 3.006069 -0.432293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712144 0.000000 3 C 2.394423 1.394240 0.000000 4 C 1.394603 2.394304 1.396889 0.000000 5 H 1.102174 3.802455 3.397276 2.172642 0.000000 6 H 3.802880 1.102281 2.172299 3.397327 4.883730 7 H 3.395236 2.172431 1.099463 2.171265 4.311235 8 H 2.172967 3.394925 2.171191 1.099471 2.516427 9 C 2.922413 2.170446 2.635681 2.986404 3.666460 10 H 3.630860 2.422890 2.643717 3.279386 4.407456 11 C 2.170129 2.920157 2.984944 2.634926 2.559570 12 H 2.421285 3.627582 3.276796 2.641575 2.501668 13 C 3.769222 2.830533 3.783465 4.183947 4.457930 14 C 2.832203 3.767429 4.183263 3.784274 2.955849 15 O 3.373219 4.837510 5.166183 4.527398 3.110411 16 O 4.837189 3.368622 4.524047 5.164691 5.597553 17 O 3.713129 3.711347 4.540549 4.541345 4.108028 18 C 1.489804 2.520218 2.889395 2.494323 2.206283 19 H 2.118324 3.257954 3.464470 2.974668 2.594582 20 H 2.155500 3.295306 3.838421 3.396325 2.490483 21 C 2.518464 1.489540 2.492832 2.887813 3.506481 22 H 3.258695 2.118644 2.975209 3.465710 4.215364 23 H 3.293435 2.153584 3.393980 3.836458 4.168270 6 7 8 9 10 6 H 0.000000 7 H 2.515619 0.000000 8 H 4.311010 2.509436 0.000000 9 C 2.561097 3.267426 3.770242 0.000000 10 H 2.504272 2.896681 3.892368 1.093146 0.000000 11 C 3.665855 3.769506 3.266787 1.409867 2.234837 12 H 4.405812 3.890752 2.894852 2.233467 2.693345 13 C 2.954895 4.493166 5.090854 1.488276 2.248154 14 C 4.457008 5.090402 4.494165 2.329538 3.345761 15 O 5.598084 6.111691 5.121032 3.538370 4.532848 16 O 3.106000 5.117538 6.110304 2.503386 2.931974 17 O 4.106896 5.412656 5.413485 2.360067 3.341623 18 C 3.508125 3.983932 3.471528 3.190860 4.057277 19 H 4.214026 4.492000 3.809817 4.278317 5.078228 20 H 4.170325 4.935614 4.314442 3.403685 4.424967 21 C 2.206428 3.470007 3.982412 2.833649 3.514681 22 H 2.593003 3.809809 4.493615 3.887581 4.438193 23 H 2.489186 4.311975 4.933609 2.887562 3.659023 11 12 13 14 15 11 C 0.000000 12 H 1.092420 0.000000 13 C 2.330647 3.346033 0.000000 14 C 1.488209 2.248181 2.279980 0.000000 15 O 2.503301 2.931974 3.406943 1.220512 0.000000 16 O 3.539451 4.533544 1.220547 3.407320 4.438133 17 O 2.360729 3.341961 1.409775 1.409891 2.234006 18 C 2.832716 3.512727 3.488446 2.948560 3.476292 19 H 3.886814 4.436403 4.574919 3.972437 4.304756 20 H 2.889041 3.659549 3.329669 2.420716 2.698513 21 C 3.188098 4.053324 2.948440 3.486895 4.339797 22 H 4.276498 5.075754 3.970418 4.573713 5.342532 23 H 3.399517 4.419953 2.418142 3.326095 4.174578 16 17 18 19 20 16 O 0.000000 17 O 2.234465 0.000000 18 C 4.338528 3.353475 0.000000 19 H 5.340246 4.396905 1.126185 0.000000 20 H 4.175519 2.766061 1.123938 1.801324 0.000000 21 C 3.473060 3.352776 1.522028 2.168843 2.179479 22 H 4.297913 4.394930 2.170587 2.259728 2.901482 23 H 2.693219 2.763053 2.178950 2.901072 2.290007 21 22 23 21 C 0.000000 22 H 1.126188 0.000000 23 H 1.124193 1.800133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.372363 1.356421 0.134263 2 6 0 -1.371168 -1.355722 0.132854 3 6 0 -2.306622 -0.698238 -0.664985 4 6 0 -2.307250 0.698651 -0.664638 5 1 0 -1.212920 2.442062 0.030582 6 1 0 -1.212691 -2.441668 0.029747 7 1 0 -2.914121 -1.254665 -1.393101 8 1 0 -2.914687 1.254771 -1.393052 9 6 0 0.293131 -0.704299 -1.098645 10 1 0 -0.065002 -1.346164 -1.907792 11 6 0 0.291961 0.705567 -1.096945 12 1 0 -0.066955 1.347179 -1.904964 13 6 0 1.426633 -1.140332 -0.238404 14 6 0 1.426920 1.139648 -0.237755 15 8 0 1.888693 2.218297 0.098300 16 8 0 1.884575 -2.219833 0.100272 17 8 0 2.081162 -0.000641 0.271656 18 6 0 -0.968707 0.761605 1.439165 19 1 0 -1.697836 1.128668 2.215005 20 1 0 0.041657 1.145512 1.747410 21 6 0 -0.969104 -0.760422 1.437726 22 1 0 -1.695499 -1.131058 2.214436 23 1 0 0.042051 -1.144492 1.744101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201998 0.8799115 0.6746766 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4802415315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.006695 -0.001122 0.009237 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504145906093E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 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 -0.000092952 -0.000252189 0.000029502 2 6 0.000051513 0.000244423 0.000093572 3 6 -0.000124324 0.000199108 -0.000241192 4 6 0.000176558 -0.000135868 0.000053612 5 1 -0.000024868 0.000051271 0.000022407 6 1 0.000079634 0.000023732 -0.000035289 7 1 -0.000041575 0.000052967 -0.000037284 8 1 -0.000019716 0.000014407 0.000024346 9 6 -0.000653528 -0.000397697 0.000107824 10 1 0.000305713 0.000168113 0.000113176 11 6 0.000167037 -0.000094377 -0.000181784 12 1 0.000030683 0.000104562 -0.000143564 13 6 0.000095575 0.000311910 0.000119757 14 6 0.000068961 -0.000129113 0.000092560 15 8 -0.000016888 0.000008812 0.000034899 16 8 0.000072074 0.000071210 -0.000160544 17 8 -0.000187472 0.000094863 0.000045925 18 6 -0.000407848 0.000017609 0.000088670 19 1 0.000158703 0.000104450 -0.000084422 20 1 -0.000024008 0.000110102 -0.000103317 21 6 0.000475193 -0.000596606 0.000195718 22 1 -0.000067188 0.000057637 -0.000075511 23 1 -0.000021277 -0.000029326 0.000040940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653528 RMS 0.000181585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375771 RMS 0.000105857 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20765 0.00104 0.00341 0.00809 0.00903 Eigenvalues --- 0.01057 0.01195 0.01224 0.01600 0.01666 Eigenvalues --- 0.01791 0.02218 0.02575 0.02648 0.03105 Eigenvalues --- 0.03666 0.04109 0.04366 0.04508 0.04661 Eigenvalues --- 0.05020 0.05233 0.06053 0.06344 0.06721 Eigenvalues --- 0.07563 0.08603 0.08790 0.09042 0.09179 Eigenvalues --- 0.09419 0.10045 0.11018 0.11329 0.14242 Eigenvalues --- 0.16252 0.17472 0.18669 0.19084 0.23764 Eigenvalues --- 0.26191 0.30233 0.31283 0.32132 0.33644 Eigenvalues --- 0.34131 0.35310 0.35545 0.35892 0.37102 Eigenvalues --- 0.38241 0.39333 0.39789 0.40646 0.41555 Eigenvalues --- 0.42847 0.45289 0.46074 0.53558 0.54599 Eigenvalues --- 0.64369 0.95580 0.97782 Eigenvectors required to have negative eigenvalues: A26 A22 R7 R5 R3 1 0.31844 0.31095 0.29375 -0.29225 0.26759 R13 R1 D41 D51 R9 1 -0.25652 -0.24709 0.24659 -0.24180 0.18958 RFO step: Lambda0=9.844585179D-07 Lambda=-1.46651345D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469756 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63542 -0.00022 0.00000 -0.00133 -0.00134 2.63408 R2 2.08281 0.00001 0.00000 0.00017 0.00017 2.08297 R3 4.57557 0.00002 0.00000 0.01232 0.01232 4.58788 R4 2.81532 -0.00008 0.00000 -0.00020 -0.00020 2.81512 R5 2.63473 0.00026 0.00000 0.00048 0.00048 2.63521 R6 2.08301 -0.00006 0.00000 -0.00012 -0.00012 2.08289 R7 4.57860 -0.00010 0.00000 0.00069 0.00068 4.57928 R8 2.81482 0.00011 0.00000 0.00010 0.00010 2.81492 R9 2.63974 -0.00021 0.00000 0.00010 0.00010 2.63984 R10 2.07768 0.00004 0.00000 0.00005 0.00005 2.07773 R11 2.07770 0.00001 0.00000 0.00009 0.00009 2.07779 R12 2.06575 -0.00038 0.00000 -0.00089 -0.00089 2.06486 R13 2.66426 0.00020 0.00000 0.00020 0.00020 2.66446 R14 2.81243 -0.00011 0.00000 -0.00038 -0.00038 2.81205 R15 2.06437 0.00007 0.00000 0.00055 0.00055 2.06493 R16 2.81231 -0.00002 0.00000 0.00039 0.00039 2.81270 R17 2.30650 -0.00013 0.00000 -0.00012 -0.00012 2.30638 R18 2.66409 -0.00017 0.00000 -0.00026 -0.00026 2.66383 R19 2.30643 -0.00001 0.00000 0.00002 0.00002 2.30646 R20 2.66431 -0.00023 0.00000 -0.00087 -0.00087 2.66343 R21 2.12818 0.00000 0.00000 0.00004 0.00004 2.12822 R22 2.12393 -0.00003 0.00000 0.00022 0.00022 2.12415 R23 2.87622 0.00006 0.00000 0.00053 0.00053 2.87674 R24 2.12819 -0.00004 0.00000 0.00002 0.00002 2.12821 R25 2.12442 0.00001 0.00000 -0.00044 -0.00044 2.12398 A1 2.10327 -0.00005 0.00000 -0.00048 -0.00048 2.10279 A2 1.44764 0.00002 0.00000 -0.00147 -0.00147 1.44617 A3 2.08872 0.00008 0.00000 0.00082 0.00083 2.08954 A4 1.41673 -0.00002 0.00000 0.00146 0.00147 1.41820 A5 2.02247 -0.00004 0.00000 -0.00049 -0.00049 2.02198 A6 2.20195 -0.00001 0.00000 0.00021 0.00021 2.20216 A7 2.10310 -0.00004 0.00000 -0.00062 -0.00063 2.10247 A8 1.44837 -0.00007 0.00000 0.00179 0.00179 1.45017 A9 2.08740 0.00018 0.00000 0.00275 0.00276 2.09016 A10 1.41780 0.00001 0.00000 -0.00311 -0.00312 1.41468 A11 2.02291 -0.00012 0.00000 -0.00044 -0.00045 2.02246 A12 2.20276 -0.00003 0.00000 -0.00350 -0.00351 2.19925 A13 2.06205 -0.00008 0.00000 -0.00065 -0.00065 2.06140 A14 2.10718 0.00012 0.00000 0.00079 0.00079 2.10797 A15 2.10134 -0.00003 0.00000 -0.00005 -0.00005 2.10129 A16 2.06178 0.00002 0.00000 -0.00014 -0.00014 2.06164 A17 2.10751 0.00000 0.00000 0.00016 0.00016 2.10767 A18 2.10121 -0.00002 0.00000 -0.00017 -0.00017 2.10104 A19 2.19912 -0.00010 0.00000 0.00089 0.00089 2.20001 A20 2.10057 0.00030 0.00000 0.00128 0.00128 2.10184 A21 1.86807 -0.00021 0.00000 -0.00057 -0.00057 1.86750 A22 1.11019 -0.00026 0.00000 0.00206 0.00205 1.11224 A23 2.19779 -0.00009 0.00000 -0.00112 -0.00112 2.19667 A24 1.86685 0.00005 0.00000 0.00019 0.00019 1.86703 A25 2.10166 0.00007 0.00000 -0.00030 -0.00030 2.10136 A26 1.11122 -0.00031 0.00000 -0.00697 -0.00697 1.10425 A27 2.35359 -0.00001 0.00000 0.00047 0.00047 2.35406 A28 1.90274 0.00015 0.00000 0.00047 0.00046 1.90320 A29 2.02685 -0.00014 0.00000 -0.00093 -0.00094 2.02592 A30 2.35361 0.00001 0.00000 -0.00025 -0.00025 2.35336 A31 1.90348 -0.00003 0.00000 -0.00018 -0.00018 1.90330 A32 2.02609 0.00002 0.00000 0.00043 0.00043 2.02651 A33 1.88354 0.00004 0.00000 0.00005 0.00005 1.88359 A34 1.87324 -0.00009 0.00000 -0.00087 -0.00088 1.87236 A35 1.92560 -0.00016 0.00000 -0.00183 -0.00183 1.92377 A36 1.98052 0.00016 0.00000 0.00117 0.00116 1.98169 A37 1.85641 -0.00002 0.00000 -0.00247 -0.00247 1.85393 A38 1.90331 0.00007 0.00000 0.00340 0.00340 1.90671 A39 1.91991 0.00004 0.00000 0.00042 0.00042 1.92033 A40 1.98292 -0.00032 0.00000 -0.00218 -0.00218 1.98073 A41 1.87396 0.00005 0.00000 -0.00099 -0.00099 1.87298 A42 1.92302 0.00010 0.00000 0.00136 0.00136 1.92439 A43 1.90564 0.00003 0.00000 -0.00042 -0.00042 1.90523 A44 1.91893 0.00018 0.00000 0.00167 0.00167 1.92061 A45 1.85433 -0.00003 0.00000 0.00064 0.00064 1.85497 D1 2.94776 0.00004 0.00000 0.00094 0.00094 2.94869 D2 -0.02406 0.00002 0.00000 0.00191 0.00191 -0.02215 D3 1.63214 0.00004 0.00000 -0.00001 -0.00001 1.63212 D4 -1.33968 0.00002 0.00000 0.00097 0.00096 -1.33872 D5 -0.59953 0.00001 0.00000 0.00042 0.00042 -0.59910 D6 2.71184 -0.00001 0.00000 0.00140 0.00140 2.71324 D7 -1.92975 -0.00002 0.00000 -0.00343 -0.00343 -1.93317 D8 2.21589 0.00003 0.00000 -0.00296 -0.00295 2.21294 D9 0.19661 0.00010 0.00000 -0.00346 -0.00346 0.19315 D10 -1.53088 -0.00006 0.00000 -0.00460 -0.00460 -1.53547 D11 2.73664 0.00009 0.00000 -0.00022 -0.00023 2.73642 D12 0.57314 0.00005 0.00000 -0.00022 -0.00022 0.57292 D13 1.22318 -0.00010 0.00000 -0.00511 -0.00511 1.21807 D14 -0.79249 0.00006 0.00000 -0.00073 -0.00073 -0.79322 D15 -2.95599 0.00001 0.00000 -0.00073 -0.00073 -2.95672 D16 2.93777 -0.00017 0.00000 -0.00336 -0.00336 2.93441 D17 0.92210 -0.00001 0.00000 0.00101 0.00101 0.92312 D18 -1.24140 -0.00005 0.00000 0.00102 0.00102 -1.24038 D19 -2.95008 0.00003 0.00000 0.00224 0.00224 -2.94784 D20 0.02218 0.00004 0.00000 0.00283 0.00283 0.02501 D21 -1.63267 0.00001 0.00000 -0.00016 -0.00016 -1.63283 D22 1.33959 0.00002 0.00000 0.00043 0.00043 1.34002 D23 0.60003 -0.00002 0.00000 -0.00240 -0.00240 0.59763 D24 -2.71090 -0.00001 0.00000 -0.00181 -0.00181 -2.71271 D25 1.92961 0.00003 0.00000 -0.00430 -0.00430 1.92530 D26 -2.21666 0.00000 0.00000 -0.00465 -0.00466 -2.22133 D27 -0.19590 -0.00015 0.00000 -0.00814 -0.00814 -0.20404 D28 -0.57473 0.00010 0.00000 0.00246 0.00246 -0.57227 D29 1.53420 -0.00002 0.00000 -0.00011 -0.00011 1.53409 D30 -2.73672 0.00002 0.00000 0.00081 0.00081 -2.73591 D31 2.95722 0.00004 0.00000 -0.00188 -0.00189 2.95533 D32 -1.21704 -0.00008 0.00000 -0.00445 -0.00445 -1.22149 D33 0.79523 -0.00004 0.00000 -0.00353 -0.00353 0.79169 D34 1.24032 0.00014 0.00000 0.00486 0.00484 1.24516 D35 -2.93394 0.00002 0.00000 0.00228 0.00228 -2.93166 D36 -0.92167 0.00006 0.00000 0.00320 0.00320 -0.91848 D37 -0.00044 0.00004 0.00000 0.00160 0.00160 0.00116 D38 2.97201 0.00006 0.00000 0.00066 0.00066 2.97267 D39 -2.97329 0.00002 0.00000 0.00093 0.00093 -2.97237 D40 -0.00084 0.00004 0.00000 -0.00001 -0.00001 -0.00085 D41 -1.94330 -0.00025 0.00000 0.00160 0.00161 -1.94169 D42 1.76243 -0.00016 0.00000 -0.00185 -0.00185 1.76058 D43 -0.00048 0.00002 0.00000 -0.00662 -0.00662 -0.00710 D44 -2.63592 -0.00009 0.00000 -0.00415 -0.00415 -2.64008 D45 2.63754 0.00007 0.00000 -0.00310 -0.00310 2.63444 D46 0.00210 -0.00004 0.00000 -0.00064 -0.00063 0.00147 D47 -0.46283 0.00003 0.00000 0.00836 0.00836 -0.45447 D48 2.67857 -0.00002 0.00000 0.00551 0.00551 2.68408 D49 -3.13496 0.00011 0.00000 0.00517 0.00517 -3.12979 D50 0.00643 0.00006 0.00000 0.00233 0.00233 0.00876 D51 1.94535 0.00013 0.00000 0.00561 0.00561 1.95096 D52 -1.76399 0.00024 0.00000 0.00292 0.00292 -1.76107 D53 3.12761 0.00005 0.00000 0.00008 0.00008 3.12769 D54 -0.00999 0.00001 0.00000 -0.00125 -0.00125 -0.01124 D55 0.45868 0.00000 0.00000 0.00268 0.00268 0.46136 D56 -2.67892 -0.00004 0.00000 0.00135 0.00135 -2.67757 D57 -0.01268 -0.00005 0.00000 -0.00311 -0.00311 -0.01580 D58 3.12875 -0.00009 0.00000 -0.00536 -0.00536 3.12339 D59 0.01401 0.00002 0.00000 0.00271 0.00271 0.01672 D60 -3.12443 -0.00001 0.00000 0.00166 0.00166 -3.12277 D61 0.00108 -0.00007 0.00000 -0.00119 -0.00119 -0.00011 D62 -2.08996 0.00004 0.00000 0.00178 0.00177 -2.08818 D63 2.16529 -0.00004 0.00000 0.00030 0.00030 2.16558 D64 2.08803 -0.00005 0.00000 0.00082 0.00082 2.08885 D65 -0.00301 0.00007 0.00000 0.00378 0.00379 0.00077 D66 -2.03095 -0.00001 0.00000 0.00231 0.00231 -2.02865 D67 -2.16552 -0.00001 0.00000 0.00004 0.00004 -2.16547 D68 2.02663 0.00011 0.00000 0.00300 0.00300 2.02963 D69 -0.00131 0.00003 0.00000 0.00153 0.00153 0.00022 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.017155 0.001800 NO RMS Displacement 0.004705 0.001200 NO Predicted change in Energy=-6.852886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128281 5.759783 -2.134514 2 6 0 -4.432164 3.526352 -1.321336 3 6 0 -5.178986 4.545224 -1.911900 4 6 0 -4.506917 5.696241 -2.330147 5 1 0 -2.532843 6.558486 -2.606223 6 1 0 -4.881101 2.535530 -1.143542 7 1 0 -6.231193 4.384361 -2.187322 8 1 0 -5.023861 6.451597 -2.939364 9 6 0 -3.417036 3.049030 -3.182423 10 1 0 -4.357952 2.667228 -3.585966 11 6 0 -2.744526 4.213774 -3.605656 12 1 0 -3.071771 4.888949 -4.400057 13 6 0 -2.382043 2.111632 -2.668186 14 6 0 -1.294108 3.993671 -3.354203 15 8 0 -0.280113 4.648214 -3.536048 16 8 0 -2.397262 0.984681 -2.199853 17 8 0 -1.115400 2.720787 -2.776003 18 6 0 -2.522771 5.122122 -0.932037 19 1 0 -2.541128 5.885049 -0.103821 20 1 0 -1.439412 4.888661 -1.119980 21 6 0 -3.254718 3.867916 -0.475268 22 1 0 -3.630106 4.020977 0.575437 23 1 0 -2.541770 3.000095 -0.431896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711011 0.000000 3 C 2.393763 1.394492 0.000000 4 C 1.393896 2.394098 1.396942 0.000000 5 H 1.102263 3.801604 3.396672 2.171786 0.000000 6 H 3.801343 1.102217 2.172091 3.396783 4.882410 7 H 3.394501 2.173158 1.099488 2.171303 4.310463 8 H 2.172467 3.394875 2.171176 1.099518 2.515468 9 C 2.920561 2.173009 2.637667 2.986962 3.664709 10 H 3.630799 2.423252 2.646405 3.282406 4.408266 11 C 2.168333 2.922120 2.984168 2.632613 2.557606 12 H 2.427803 3.631234 3.278632 2.644975 2.509111 13 C 3.761739 2.831684 3.783811 4.180763 4.449842 14 C 2.823292 3.768067 4.180517 3.777509 2.944862 15 O 3.363323 4.837670 5.162113 4.518676 3.096531 16 O 4.831175 3.372345 4.527512 5.163953 5.590243 17 O 3.701175 3.710245 4.537397 4.533707 4.094619 18 C 1.489699 2.518694 2.889363 2.494225 2.205933 19 H 2.117583 3.259112 3.467359 2.975988 2.591448 20 H 2.154162 3.294389 3.837903 3.395038 2.488539 21 C 2.519572 1.489590 2.495088 2.889870 3.507313 22 H 3.258697 2.117947 2.976695 3.466659 4.214961 23 H 3.295267 2.154447 3.395989 3.838536 4.170123 6 7 8 9 10 6 H 0.000000 7 H 2.516029 0.000000 8 H 4.310561 2.509319 0.000000 9 C 2.562071 3.269987 3.770733 0.000000 10 H 2.501293 2.900652 3.896534 1.092677 0.000000 11 C 3.666532 3.767972 3.262999 1.409973 2.235025 12 H 4.406489 3.890084 2.895885 2.233191 2.693149 13 C 2.957959 4.495830 5.088029 1.488074 2.248383 14 C 4.458667 5.088129 4.486039 2.329953 3.346686 15 O 5.599697 6.107703 5.109928 3.538746 4.533825 16 O 3.112938 5.124159 6.110079 2.503382 2.931993 17 O 4.108498 5.411596 5.405710 2.360181 3.342612 18 C 3.506695 3.984021 3.471644 3.187736 4.054347 19 H 4.216131 4.495511 3.811200 4.276448 5.077456 20 H 4.169293 4.935049 4.312911 3.398369 4.419698 21 C 2.206119 3.472355 3.984601 2.832951 3.512154 22 H 2.593536 3.811895 4.494918 3.887363 4.436178 23 H 2.488921 4.313879 4.935690 2.886847 3.654788 11 12 13 14 15 11 C 0.000000 12 H 1.092714 0.000000 13 C 2.330074 3.344935 0.000000 14 C 1.488417 2.248425 2.279538 0.000000 15 O 2.503381 2.932203 3.406691 1.220524 0.000000 16 O 3.538915 4.532016 1.220486 3.406390 4.437252 17 O 2.360379 3.341536 1.409638 1.409428 2.233908 18 C 2.832403 3.518939 3.478084 2.941072 3.469146 19 H 3.885534 4.442009 4.565080 3.961989 4.292101 20 H 2.887453 3.663810 3.316231 2.411198 2.690571 21 C 3.190493 4.059550 2.941936 3.485409 4.338838 22 H 4.278196 5.081403 3.965394 4.571619 5.340429 23 H 3.403951 4.426621 2.411612 3.329225 4.179372 16 17 18 19 20 16 O 0.000000 17 O 2.233648 0.000000 18 C 4.329149 3.338760 0.000000 19 H 5.331759 4.380162 1.126204 0.000000 20 H 4.162290 2.747194 1.124053 1.799763 0.000000 21 C 3.467343 3.344544 1.522307 2.171637 2.180117 22 H 4.294325 4.387071 2.170527 2.263189 2.902835 23 H 2.684855 2.758149 2.180253 2.903548 2.292452 21 22 23 21 C 0.000000 22 H 1.126199 0.000000 23 H 1.123961 1.800387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.364792 1.356306 0.139646 2 6 0 -1.376044 -1.354667 0.130648 3 6 0 -2.309886 -0.690808 -0.664234 4 6 0 -2.304293 0.706112 -0.658810 5 1 0 -1.201657 2.441849 0.039809 6 1 0 -1.220958 -2.440490 0.021934 7 1 0 -2.921130 -1.241837 -1.393357 8 1 0 -2.910570 1.267443 -1.384258 9 6 0 0.291174 -0.704248 -1.101954 10 1 0 -0.068708 -1.346122 -1.909683 11 6 0 0.291110 0.705724 -1.099870 12 1 0 -0.063963 1.347023 -1.910229 13 6 0 1.423086 -1.140534 -0.240099 14 6 0 1.424669 1.139003 -0.238069 15 8 0 1.886165 2.217454 0.099041 16 8 0 1.883261 -2.219797 0.096082 17 8 0 2.075702 -0.001545 0.273590 18 6 0 -0.959277 0.755504 1.441107 19 1 0 -1.681995 1.127192 2.220763 20 1 0 0.053882 1.135384 1.745565 21 6 0 -0.965438 -0.766783 1.436280 22 1 0 -1.692126 -1.135963 2.213425 23 1 0 0.044352 -1.157037 1.738460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201795 0.8816499 0.6758799 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6279768862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001109 -0.000645 0.000605 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504149710420E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 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 0.000332203 0.000058567 -0.000070436 2 6 -0.000252880 0.000172538 -0.000247185 3 6 0.000282572 -0.000253541 0.000252040 4 6 -0.000498309 -0.000115074 -0.000131419 5 1 0.000020900 0.000058088 0.000028027 6 1 -0.000001624 0.000005972 0.000042047 7 1 0.000030508 -0.000009603 0.000009531 8 1 -0.000032534 0.000023041 0.000043224 9 6 -0.000197307 -0.000039139 0.000127552 10 1 0.000130683 0.000063465 -0.000017154 11 6 0.000139414 -0.000369803 -0.000430843 12 1 0.000017170 0.000200018 0.000229655 13 6 -0.000079950 0.000056592 -0.000084378 14 6 -0.000018712 0.000066613 -0.000105549 15 8 0.000035158 0.000020527 -0.000019817 16 8 -0.000045909 -0.000142224 0.000032900 17 8 0.000130274 -0.000031388 0.000003421 18 6 0.000115430 0.000001031 0.000138986 19 1 -0.000116639 -0.000134592 0.000082106 20 1 0.000008671 -0.000054095 0.000053745 21 6 -0.000053322 0.000383732 0.000028892 22 1 0.000026552 0.000022485 -0.000009320 23 1 0.000027652 0.000016788 0.000043974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498309 RMS 0.000151910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429753 RMS 0.000110799 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20891 -0.00037 0.00687 0.00856 0.00963 Eigenvalues --- 0.01036 0.01195 0.01248 0.01625 0.01653 Eigenvalues --- 0.01778 0.02271 0.02610 0.02643 0.03112 Eigenvalues --- 0.03697 0.04103 0.04367 0.04520 0.04661 Eigenvalues --- 0.05034 0.05231 0.06198 0.06331 0.06750 Eigenvalues --- 0.07576 0.08681 0.08797 0.09052 0.09194 Eigenvalues --- 0.09439 0.10051 0.11178 0.11478 0.14431 Eigenvalues --- 0.16255 0.17499 0.18782 0.19239 0.23770 Eigenvalues --- 0.26193 0.30494 0.31332 0.32361 0.33692 Eigenvalues --- 0.34130 0.35309 0.35601 0.35896 0.37125 Eigenvalues --- 0.38236 0.39355 0.39793 0.40682 0.41604 Eigenvalues --- 0.43159 0.45296 0.46246 0.53557 0.54646 Eigenvalues --- 0.64397 0.95581 0.97819 Eigenvectors required to have negative eigenvalues: A22 A26 R3 R5 R7 1 0.31350 0.30289 0.29458 -0.29079 0.29004 R13 D41 R1 D51 R9 1 -0.25437 0.24644 -0.24601 -0.23125 0.18800 RFO step: Lambda0=9.215756730D-07 Lambda=-3.70482621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08719191 RMS(Int)= 0.00346990 Iteration 2 RMS(Cart)= 0.00440271 RMS(Int)= 0.00069835 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00069832 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 0.00043 0.00000 0.01272 0.01261 2.64669 R2 2.08297 0.00004 0.00000 0.00096 0.00096 2.08394 R3 4.58788 0.00017 0.00000 0.05755 0.05757 4.64545 R4 2.81512 0.00017 0.00000 0.00228 0.00207 2.81720 R5 2.63521 -0.00041 0.00000 -0.01323 -0.01299 2.62222 R6 2.08289 0.00000 0.00000 0.00049 0.00049 2.08337 R7 4.57928 0.00015 0.00000 -0.05735 -0.05736 4.52192 R8 2.81492 0.00011 0.00000 0.00429 0.00401 2.81893 R9 2.63984 -0.00005 0.00000 -0.00773 -0.00757 2.63226 R10 2.07773 -0.00003 0.00000 -0.00040 -0.00040 2.07733 R11 2.07779 0.00001 0.00000 -0.00013 -0.00013 2.07766 R12 2.06486 -0.00017 0.00000 0.00113 0.00147 2.06633 R13 2.66446 0.00002 0.00000 0.01062 0.01114 2.67560 R14 2.81205 -0.00002 0.00000 0.00387 0.00404 2.81609 R15 2.06493 -0.00009 0.00000 0.00405 0.00420 2.06913 R16 2.81270 0.00001 0.00000 -0.00403 -0.00413 2.80857 R17 2.30638 0.00014 0.00000 0.00115 0.00115 2.30753 R18 2.66383 0.00013 0.00000 0.00312 0.00313 2.66696 R19 2.30646 0.00004 0.00000 0.00015 0.00015 2.30660 R20 2.66343 0.00010 0.00000 0.00009 -0.00008 2.66336 R21 2.12822 -0.00003 0.00000 -0.00270 -0.00270 2.12551 R22 2.12415 0.00001 0.00000 0.00354 0.00354 2.12769 R23 2.87674 -0.00019 0.00000 -0.00291 -0.00347 2.87327 R24 2.12821 -0.00001 0.00000 -0.00007 -0.00007 2.12813 R25 2.12398 0.00001 0.00000 -0.00026 -0.00026 2.12372 A1 2.10279 0.00009 0.00000 -0.00951 -0.00882 2.09397 A2 1.44617 -0.00006 0.00000 -0.04051 -0.04078 1.40539 A3 2.08954 -0.00012 0.00000 0.01656 0.01566 2.10520 A4 1.41820 0.00001 0.00000 0.06467 0.06534 1.48354 A5 2.02198 0.00001 0.00000 -0.01041 -0.01008 2.01190 A6 2.20216 0.00015 0.00000 -0.01817 -0.01865 2.18351 A7 2.10247 -0.00001 0.00000 0.00583 0.00631 2.10879 A8 1.45017 -0.00008 0.00000 0.05514 0.05515 1.50532 A9 2.09016 -0.00003 0.00000 -0.01087 -0.01197 2.07819 A10 1.41468 -0.00001 0.00000 -0.04653 -0.04594 1.36874 A11 2.02246 0.00001 0.00000 -0.00345 -0.00307 2.01938 A12 2.19925 0.00016 0.00000 0.01279 0.01161 2.21086 A13 2.06140 0.00012 0.00000 0.00153 0.00078 2.06218 A14 2.10797 -0.00007 0.00000 -0.00254 -0.00218 2.10579 A15 2.10129 -0.00004 0.00000 0.00193 0.00230 2.10359 A16 2.06164 -0.00008 0.00000 -0.00368 -0.00479 2.05685 A17 2.10767 0.00006 0.00000 -0.00171 -0.00117 2.10650 A18 2.10104 0.00002 0.00000 0.00442 0.00494 2.10599 A19 2.20001 0.00017 0.00000 -0.00004 -0.00062 2.19939 A20 2.10184 -0.00020 0.00000 -0.02358 -0.02461 2.07723 A21 1.86750 0.00001 0.00000 -0.00898 -0.00956 1.85793 A22 1.11224 0.00034 0.00000 -0.00292 -0.00478 1.10747 A23 2.19667 0.00015 0.00000 0.00611 0.00649 2.20315 A24 1.86703 0.00004 0.00000 0.00545 0.00557 1.87260 A25 2.10136 -0.00014 0.00000 -0.00426 -0.00472 2.09665 A26 1.10425 0.00043 0.00000 -0.00675 -0.00822 1.09603 A27 2.35406 -0.00005 0.00000 -0.00496 -0.00513 2.34893 A28 1.90320 0.00000 0.00000 0.00449 0.00473 1.90793 A29 2.02592 0.00005 0.00000 0.00043 0.00027 2.02619 A30 2.35336 0.00001 0.00000 0.00028 0.00035 2.35372 A31 1.90330 -0.00002 0.00000 -0.00026 -0.00041 1.90290 A32 2.02651 0.00001 0.00000 -0.00002 0.00005 2.02657 A33 1.88359 -0.00003 0.00000 -0.00092 -0.00097 1.88262 A34 1.87236 0.00010 0.00000 0.02725 0.02829 1.90065 A35 1.92377 0.00007 0.00000 -0.00895 -0.00818 1.91559 A36 1.98169 -0.00006 0.00000 -0.00174 -0.00490 1.97679 A37 1.85393 0.00002 0.00000 -0.01058 -0.01098 1.84295 A38 1.90671 -0.00010 0.00000 0.00188 0.00294 1.90965 A39 1.92033 -0.00003 0.00000 -0.00750 -0.00696 1.91337 A40 1.98073 0.00011 0.00000 -0.00315 -0.00665 1.97409 A41 1.87298 -0.00003 0.00000 -0.01022 -0.00939 1.86359 A42 1.92439 0.00001 0.00000 0.00340 0.00470 1.92909 A43 1.90523 -0.00001 0.00000 0.00111 0.00248 1.90771 A44 1.92061 -0.00009 0.00000 0.00142 0.00205 1.92265 A45 1.85497 0.00001 0.00000 0.00788 0.00737 1.86234 D1 2.94869 0.00003 0.00000 0.02189 0.02183 2.97052 D2 -0.02215 -0.00001 0.00000 0.02787 0.02792 0.00578 D3 1.63212 0.00009 0.00000 -0.03207 -0.03280 1.59932 D4 -1.33872 0.00004 0.00000 -0.02608 -0.02670 -1.36542 D5 -0.59910 -0.00002 0.00000 0.01011 0.01048 -0.58862 D6 2.71324 -0.00007 0.00000 0.01609 0.01658 2.72982 D7 -1.93317 0.00014 0.00000 -0.06466 -0.06440 -1.99757 D8 2.21294 0.00004 0.00000 -0.04945 -0.04858 2.16435 D9 0.19315 -0.00001 0.00000 -0.08081 -0.08026 0.11289 D10 -1.53547 0.00008 0.00000 -0.13016 -0.13043 -1.66590 D11 2.73642 -0.00004 0.00000 -0.12809 -0.12873 2.60769 D12 0.57292 -0.00001 0.00000 -0.11000 -0.10989 0.46303 D13 1.21807 0.00005 0.00000 -0.14157 -0.14134 1.07673 D14 -0.79322 -0.00007 0.00000 -0.13951 -0.13964 -0.93287 D15 -2.95672 -0.00004 0.00000 -0.12142 -0.12081 -3.07753 D16 2.93441 0.00015 0.00000 -0.07193 -0.07112 2.86329 D17 0.92312 0.00004 0.00000 -0.06987 -0.06942 0.85369 D18 -1.24038 0.00006 0.00000 -0.05178 -0.05059 -1.29097 D19 -2.94784 -0.00003 0.00000 -0.01062 -0.01084 -2.95868 D20 0.02501 -0.00001 0.00000 -0.00427 -0.00451 0.02050 D21 -1.63283 -0.00008 0.00000 -0.03251 -0.03191 -1.66474 D22 1.34002 -0.00006 0.00000 -0.02615 -0.02558 1.31445 D23 0.59763 0.00005 0.00000 0.01424 0.01385 0.61148 D24 -2.71271 0.00007 0.00000 0.02060 0.02018 -2.69252 D25 1.92530 0.00008 0.00000 -0.06851 -0.06821 1.85710 D26 -2.22133 0.00009 0.00000 -0.06563 -0.06637 -2.28769 D27 -0.20404 0.00013 0.00000 -0.10170 -0.10198 -0.30602 D28 -0.57227 -0.00008 0.00000 -0.11320 -0.11355 -0.68582 D29 1.53409 -0.00005 0.00000 -0.12082 -0.12089 1.41321 D30 -2.73591 -0.00005 0.00000 -0.11538 -0.11496 -2.85087 D31 2.95533 0.00000 0.00000 -0.09163 -0.09235 2.86298 D32 -1.22149 0.00003 0.00000 -0.09925 -0.09968 -1.32117 D33 0.79169 0.00003 0.00000 -0.09381 -0.09376 0.69794 D34 1.24516 -0.00010 0.00000 -0.03266 -0.03378 1.21138 D35 -2.93166 -0.00006 0.00000 -0.04028 -0.04112 -2.97278 D36 -0.91848 -0.00006 0.00000 -0.03484 -0.03519 -0.95367 D37 0.00116 -0.00001 0.00000 0.03504 0.03509 0.03624 D38 2.97267 0.00004 0.00000 0.02846 0.02837 3.00104 D39 -2.97237 -0.00003 0.00000 0.02916 0.02921 -2.94315 D40 -0.00085 0.00002 0.00000 0.02258 0.02250 0.02165 D41 -1.94169 0.00022 0.00000 -0.02360 -0.02221 -1.96389 D42 1.76058 0.00027 0.00000 0.05398 0.05455 1.81512 D43 -0.00710 0.00013 0.00000 0.11287 0.11308 0.10598 D44 -2.64008 0.00009 0.00000 0.09977 0.09974 -2.54034 D45 2.63444 0.00002 0.00000 0.03929 0.03955 2.67399 D46 0.00147 -0.00002 0.00000 0.02620 0.02621 0.02767 D47 -0.45447 0.00003 0.00000 -0.06165 -0.06082 -0.51528 D48 2.68408 0.00002 0.00000 -0.07740 -0.07621 2.60786 D49 -3.12979 0.00001 0.00000 -0.00083 -0.00127 -3.13106 D50 0.00876 0.00000 0.00000 -0.01658 -0.01667 -0.00791 D51 1.95096 -0.00037 0.00000 -0.02153 -0.02296 1.92800 D52 -1.76107 -0.00026 0.00000 -0.00379 -0.00487 -1.76593 D53 3.12769 0.00004 0.00000 -0.02429 -0.02419 3.10349 D54 -0.01124 0.00003 0.00000 -0.02771 -0.02768 -0.03892 D55 0.46136 -0.00010 0.00000 -0.03993 -0.04023 0.42113 D56 -2.67757 -0.00010 0.00000 -0.04336 -0.04371 -2.72128 D57 -0.01580 0.00002 0.00000 -0.00087 -0.00060 -0.01640 D58 3.12339 0.00001 0.00000 -0.01331 -0.01282 3.11057 D59 0.01672 -0.00004 0.00000 0.01722 0.01701 0.03372 D60 -3.12277 -0.00004 0.00000 0.01451 0.01425 -3.10852 D61 -0.00011 -0.00001 0.00000 0.14920 0.14888 0.14878 D62 -2.08818 -0.00003 0.00000 0.16342 0.16329 -1.92490 D63 2.16558 0.00002 0.00000 0.15246 0.15176 2.31734 D64 2.08885 0.00001 0.00000 0.18399 0.18383 2.27267 D65 0.00077 -0.00001 0.00000 0.19821 0.19823 0.19900 D66 -2.02865 0.00004 0.00000 0.18725 0.18670 -1.84195 D67 -2.16547 -0.00003 0.00000 0.16804 0.16836 -1.99711 D68 2.02963 -0.00005 0.00000 0.18227 0.18276 2.21240 D69 0.00022 0.00000 0.00000 0.17131 0.17123 0.17145 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.343587 0.001800 NO RMS Displacement 0.087227 0.001200 NO Predicted change in Energy=-1.240689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113954 5.747917 -2.101329 2 6 0 -4.463179 3.531509 -1.346483 3 6 0 -5.183198 4.557373 -1.942020 4 6 0 -4.497995 5.712038 -2.312844 5 1 0 -2.512953 6.569752 -2.524995 6 1 0 -4.916916 2.538713 -1.191799 7 1 0 -6.226264 4.402957 -2.252786 8 1 0 -4.995874 6.494135 -2.903797 9 6 0 -3.394348 3.039218 -3.134794 10 1 0 -4.303012 2.583617 -3.537786 11 6 0 -2.766125 4.212261 -3.618516 12 1 0 -3.149710 4.876661 -4.399746 13 6 0 -2.306226 2.155916 -2.628336 14 6 0 -1.301029 4.032226 -3.445417 15 8 0 -0.313961 4.697360 -3.715904 16 8 0 -2.269444 1.044992 -2.122805 17 8 0 -1.061169 2.792200 -2.819979 18 6 0 -2.506505 5.053230 -0.930478 19 1 0 -2.377779 5.793960 -0.093899 20 1 0 -1.467251 4.706842 -1.190611 21 6 0 -3.329964 3.873451 -0.438679 22 1 0 -3.780052 4.125156 0.562471 23 1 0 -2.668552 2.978876 -0.279773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702344 0.000000 3 C 2.392602 1.387620 0.000000 4 C 1.400570 2.385324 1.392934 0.000000 5 H 1.102773 3.797788 3.394074 2.172803 0.000000 6 H 3.791689 1.102474 2.169960 3.391493 4.879111 7 H 3.393867 2.165474 1.099276 2.168920 4.307874 8 H 2.177710 3.389121 2.170519 1.099448 2.512788 9 C 2.912683 2.140749 2.632013 3.006262 3.689632 10 H 3.672882 2.392898 2.686431 3.365341 4.485458 11 C 2.186568 2.916427 2.961754 2.636947 2.611063 12 H 2.458268 3.585673 3.205844 2.621238 2.605130 13 C 3.719224 2.861442 3.809855 4.189199 4.419883 14 C 2.834936 3.828241 4.196096 3.784849 2.958881 15 O 3.398600 4.918269 5.184181 4.528166 3.124049 16 O 4.778196 3.405572 4.567217 5.175314 5.544730 17 O 3.669693 3.780402 4.569221 4.538107 4.057659 18 C 1.490797 2.513417 2.904096 2.512169 2.200538 19 H 2.138656 3.322129 3.579815 3.070137 2.555456 20 H 2.150553 3.222001 3.794104 3.384559 2.518831 21 C 2.514893 1.491714 2.482390 2.873533 3.505747 22 H 3.189494 2.112625 2.903120 3.361706 4.136911 23 H 3.344254 2.159620 3.402669 3.866576 4.237879 6 7 8 9 10 6 H 0.000000 7 H 2.513064 0.000000 8 H 4.310747 2.512111 0.000000 9 C 2.518719 3.264579 3.815063 0.000000 10 H 2.425397 2.942809 4.021710 1.093456 0.000000 11 C 3.649057 3.724802 3.269489 1.415868 2.240763 12 H 4.345105 3.781405 2.874440 2.244137 2.707607 13 C 3.004309 4.533975 5.111774 1.490212 2.235438 14 C 4.514866 5.081117 4.472832 2.337634 3.334502 15 O 5.676095 6.097763 5.080180 3.546252 4.517982 16 O 3.179164 5.191267 6.143007 2.503291 2.916323 17 O 4.193091 5.440079 5.403079 2.367245 3.326906 18 C 3.493016 4.000995 3.488145 3.115047 4.015530 19 H 4.271912 4.626718 3.903869 4.227181 5.086569 20 H 4.074430 4.885568 4.310523 3.205390 4.249572 21 C 2.206158 3.458311 3.964852 2.822964 3.494991 22 H 2.624257 3.739893 4.370961 3.872699 4.411568 23 H 2.465902 4.310232 4.965780 2.946449 3.666379 11 12 13 14 15 11 C 0.000000 12 H 1.094936 0.000000 13 C 2.328201 3.354372 0.000000 14 C 1.486231 2.245313 2.280040 0.000000 15 O 2.501582 2.922543 3.407471 1.220602 0.000000 16 O 3.537716 4.543239 1.221093 3.407448 4.438656 17 O 2.358201 3.347035 1.411294 1.409387 2.233973 18 C 2.828459 3.532804 3.364113 2.969939 3.562652 19 H 3.882720 4.469634 4.434394 3.936466 4.310545 20 H 2.797572 3.627403 3.046006 2.359425 2.776197 21 C 3.247163 4.090106 2.965225 3.630738 4.529382 22 H 4.303056 5.058229 4.028811 4.713529 5.535855 23 H 3.560613 4.561499 2.514814 3.605685 4.506027 16 17 18 19 20 16 O 0.000000 17 O 2.235781 0.000000 18 C 4.188534 3.281992 0.000000 19 H 5.165355 4.263277 1.124773 0.000000 20 H 3.862855 2.546683 1.125924 1.792669 0.000000 21 C 3.458492 3.462243 1.520469 2.171147 2.174774 22 H 4.356610 4.539831 2.170746 2.276422 2.959849 23 H 2.701104 3.011839 2.180050 2.836158 2.293167 21 22 23 21 C 0.000000 22 H 1.126160 0.000000 23 H 1.123824 1.805204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.271749 1.393916 0.274748 2 6 0 -1.486869 -1.284591 -0.011587 3 6 0 -2.348753 -0.482808 -0.746290 4 6 0 -2.258739 0.897983 -0.586355 5 1 0 -1.060524 2.475828 0.305698 6 1 0 -1.398195 -2.362561 -0.225049 7 1 0 -2.972936 -0.913201 -1.542257 8 1 0 -2.825715 1.576306 -1.239961 9 6 0 0.252528 -0.672995 -1.099363 10 1 0 -0.080969 -1.276645 -1.947910 11 6 0 0.330082 0.740264 -1.062397 12 1 0 -0.018463 1.428079 -1.839771 13 6 0 1.363142 -1.179126 -0.244320 14 6 0 1.503346 1.096495 -0.222495 15 8 0 2.039377 2.141845 0.108841 16 8 0 1.766452 -2.288236 0.069182 17 8 0 2.086615 -0.085284 0.277072 18 6 0 -0.875613 0.632948 1.493961 19 1 0 -1.454730 1.027422 2.373807 20 1 0 0.207142 0.830826 1.731006 21 6 0 -1.105444 -0.864769 1.368077 22 1 0 -1.951191 -1.169915 2.046188 23 1 0 -0.195558 -1.426639 1.713607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243369 0.8726174 0.6703312 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1121042999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 -0.028114 0.001741 0.027793 Ang= -4.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494030579870E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9990 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 -0.002827632 0.000301614 -0.001147209 2 6 0.008465784 -0.010657777 0.003421815 3 6 -0.007296533 0.006621466 -0.004265796 4 6 0.006280048 0.000809119 -0.000008448 5 1 0.000102905 -0.001240725 -0.001483758 6 1 -0.000830242 0.000180315 0.000774607 7 1 -0.000722545 0.000411899 -0.000066840 8 1 0.000252912 0.000069891 0.000255455 9 6 0.002130871 0.001744890 -0.000819646 10 1 -0.000667795 0.001160013 -0.000437882 11 6 -0.002837156 0.002846060 0.001918288 12 1 0.000239601 -0.001546636 0.001434134 13 6 0.001373652 -0.001059038 0.000517055 14 6 -0.000709156 0.000160894 0.001046125 15 8 -0.000027610 -0.000005209 0.000028142 16 8 0.000263038 0.001665048 -0.000068651 17 8 -0.001907681 -0.001506259 0.000076243 18 6 0.000902300 -0.001187649 -0.001256499 19 1 -0.001636013 0.000996546 -0.000587492 20 1 -0.000048873 0.000685739 0.000660069 21 6 -0.000889294 -0.000459867 0.000296664 22 1 0.000646025 -0.000230310 0.000502290 23 1 -0.000256606 0.000239977 -0.000788665 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657777 RMS 0.002488141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010178241 RMS 0.001288842 Search for a saddle point. Step number 25 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 16 19 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20728 0.00234 0.00433 0.00889 0.01009 Eigenvalues --- 0.01024 0.01210 0.01328 0.01501 0.01654 Eigenvalues --- 0.01958 0.02227 0.02557 0.02629 0.03065 Eigenvalues --- 0.03887 0.04103 0.04348 0.04526 0.04664 Eigenvalues --- 0.05016 0.05298 0.06224 0.06510 0.06683 Eigenvalues --- 0.07519 0.08596 0.08799 0.09041 0.09189 Eigenvalues --- 0.09414 0.09998 0.11166 0.11428 0.14366 Eigenvalues --- 0.16258 0.17397 0.18644 0.19206 0.23733 Eigenvalues --- 0.26174 0.30574 0.31310 0.32329 0.33689 Eigenvalues --- 0.34119 0.35298 0.35601 0.35889 0.37144 Eigenvalues --- 0.38208 0.39335 0.39797 0.40544 0.41554 Eigenvalues --- 0.43286 0.45276 0.46626 0.53501 0.54598 Eigenvalues --- 0.64445 0.95585 0.97822 Eigenvectors required to have negative eigenvalues: A22 R7 R3 A26 R5 1 0.30871 0.30693 0.30294 0.29937 -0.28057 R13 D41 R1 D51 R9 1 -0.25737 0.24802 -0.24748 -0.21785 0.18868 RFO step: Lambda0=1.807027649D-04 Lambda=-1.63518670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497639 RMS(Int)= 0.00135699 Iteration 2 RMS(Cart)= 0.00173226 RMS(Int)= 0.00028162 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00028162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64669 -0.00435 0.00000 -0.01332 -0.01343 2.63326 R2 2.08394 -0.00030 0.00000 -0.00091 -0.00091 2.08303 R3 4.64545 -0.00333 0.00000 -0.04239 -0.04235 4.60310 R4 2.81720 -0.00053 0.00000 -0.00191 -0.00191 2.81529 R5 2.62222 0.01018 0.00000 0.01347 0.01353 2.63575 R6 2.08337 0.00029 0.00000 -0.00048 -0.00048 2.08289 R7 4.52192 -0.00149 0.00000 0.03568 0.03564 4.55756 R8 2.81893 -0.00075 0.00000 -0.00314 -0.00327 2.81566 R9 2.63226 0.00118 0.00000 0.00754 0.00749 2.63975 R10 2.07733 0.00065 0.00000 0.00018 0.00018 2.07751 R11 2.07766 -0.00020 0.00000 0.00033 0.00033 2.07798 R12 2.06633 0.00080 0.00000 -0.00046 -0.00029 2.06605 R13 2.67560 -0.00094 0.00000 -0.01150 -0.01123 2.66437 R14 2.81609 0.00017 0.00000 -0.00208 -0.00198 2.81411 R15 2.06913 -0.00068 0.00000 -0.00402 -0.00396 2.06517 R16 2.80857 -0.00035 0.00000 0.00262 0.00257 2.81113 R17 2.30753 -0.00154 0.00000 -0.00115 -0.00115 2.30638 R18 2.66696 -0.00243 0.00000 -0.00418 -0.00419 2.66277 R19 2.30660 -0.00003 0.00000 -0.00028 -0.00028 2.30632 R20 2.66336 0.00030 0.00000 0.00154 0.00144 2.66479 R21 2.12551 0.00003 0.00000 0.00192 0.00192 2.12744 R22 2.12769 -0.00041 0.00000 -0.00307 -0.00307 2.12461 R23 2.87327 0.00072 0.00000 0.00337 0.00322 2.87649 R24 2.12813 0.00014 0.00000 0.00037 0.00037 2.12850 R25 2.12372 -0.00045 0.00000 -0.00021 -0.00021 2.12351 A1 2.09397 -0.00101 0.00000 0.00721 0.00736 2.10133 A2 1.40539 -0.00011 0.00000 0.02429 0.02408 1.42947 A3 2.10520 0.00111 0.00000 -0.00924 -0.00943 2.09577 A4 1.48354 -0.00019 0.00000 -0.04850 -0.04818 1.43536 A5 2.01190 0.00009 0.00000 0.00884 0.00880 2.02070 A6 2.18351 -0.00061 0.00000 0.00934 0.00917 2.19268 A7 2.10879 0.00030 0.00000 -0.00553 -0.00532 2.10347 A8 1.50532 -0.00061 0.00000 -0.03868 -0.03864 1.46668 A9 2.07819 -0.00058 0.00000 0.00379 0.00352 2.08171 A10 1.36874 0.00076 0.00000 0.03391 0.03411 1.40284 A11 2.01938 0.00021 0.00000 0.00441 0.00446 2.02384 A12 2.21086 0.00026 0.00000 -0.00040 -0.00115 2.20972 A13 2.06218 -0.00238 0.00000 -0.00219 -0.00247 2.05971 A14 2.10579 0.00159 0.00000 0.00353 0.00365 2.10944 A15 2.10359 0.00072 0.00000 -0.00212 -0.00199 2.10160 A16 2.05685 0.00127 0.00000 0.00733 0.00687 2.06372 A17 2.10650 -0.00080 0.00000 -0.00012 0.00009 2.10660 A18 2.10599 -0.00046 0.00000 -0.00591 -0.00572 2.10027 A19 2.19939 -0.00121 0.00000 -0.00091 -0.00128 2.19811 A20 2.07723 0.00050 0.00000 0.01986 0.01931 2.09655 A21 1.85793 0.00080 0.00000 0.00819 0.00791 1.86585 A22 1.10747 -0.00263 0.00000 0.00533 0.00446 1.11193 A23 2.20315 -0.00030 0.00000 -0.00546 -0.00525 2.19791 A24 1.87260 -0.00102 0.00000 -0.00403 -0.00396 1.86864 A25 2.09665 0.00094 0.00000 0.00736 0.00713 2.10378 A26 1.09603 -0.00241 0.00000 0.01169 0.01107 1.10710 A27 2.34893 0.00054 0.00000 0.00403 0.00393 2.35286 A28 1.90793 -0.00025 0.00000 -0.00427 -0.00413 1.90380 A29 2.02619 -0.00029 0.00000 0.00043 0.00033 2.02652 A30 2.35372 -0.00019 0.00000 0.00052 0.00055 2.35427 A31 1.90290 0.00037 0.00000 -0.00005 -0.00013 1.90277 A32 2.02657 -0.00018 0.00000 -0.00046 -0.00043 2.02614 A33 1.88262 0.00009 0.00000 0.00092 0.00088 1.88350 A34 1.90065 -0.00147 0.00000 -0.02304 -0.02266 1.87799 A35 1.91559 -0.00009 0.00000 0.00637 0.00654 1.92213 A36 1.97679 0.00129 0.00000 0.00570 0.00465 1.98144 A37 1.84295 0.00044 0.00000 0.00985 0.00974 1.85270 A38 1.90965 0.00047 0.00000 -0.00364 -0.00331 1.90633 A39 1.91337 -0.00070 0.00000 0.00483 0.00495 1.91832 A40 1.97409 -0.00088 0.00000 0.00725 0.00606 1.98014 A41 1.86359 0.00061 0.00000 0.00530 0.00554 1.86913 A42 1.92909 0.00009 0.00000 -0.00345 -0.00296 1.92613 A43 1.90771 0.00016 0.00000 -0.00369 -0.00314 1.90457 A44 1.92265 0.00022 0.00000 -0.00172 -0.00160 1.92106 A45 1.86234 -0.00014 0.00000 -0.00419 -0.00437 1.85797 D1 2.97052 -0.00043 0.00000 -0.02250 -0.02260 2.94792 D2 0.00578 -0.00049 0.00000 -0.03014 -0.03015 -0.02438 D3 1.59932 -0.00043 0.00000 0.02215 0.02180 1.62112 D4 -1.36542 -0.00049 0.00000 0.01451 0.01425 -1.35117 D5 -0.58862 0.00012 0.00000 -0.00165 -0.00155 -0.59018 D6 2.72982 0.00006 0.00000 -0.00929 -0.00911 2.72071 D7 -1.99757 -0.00098 0.00000 0.04157 0.04166 -1.95591 D8 2.16435 0.00000 0.00000 0.02699 0.02738 2.19173 D9 0.11289 0.00019 0.00000 0.04967 0.04986 0.16275 D10 -1.66590 0.00038 0.00000 0.07768 0.07751 -1.58839 D11 2.60769 0.00072 0.00000 0.07527 0.07501 2.68270 D12 0.46303 0.00079 0.00000 0.06026 0.06026 0.52329 D13 1.07673 0.00063 0.00000 0.09749 0.09755 1.17428 D14 -0.93287 0.00098 0.00000 0.09508 0.09505 -0.83782 D15 -3.07753 0.00104 0.00000 0.08006 0.08030 -2.99722 D16 2.86329 0.00006 0.00000 0.04385 0.04416 2.90745 D17 0.85369 0.00040 0.00000 0.04144 0.04166 0.89535 D18 -1.29097 0.00047 0.00000 0.02643 0.02691 -1.26405 D19 -2.95868 0.00029 0.00000 0.00427 0.00417 -2.95451 D20 0.02050 -0.00011 0.00000 -0.00136 -0.00148 0.01902 D21 -1.66474 0.00073 0.00000 0.02118 0.02141 -1.64332 D22 1.31445 0.00033 0.00000 0.01555 0.01576 1.33021 D23 0.61148 0.00041 0.00000 -0.00392 -0.00403 0.60745 D24 -2.69252 0.00001 0.00000 -0.00955 -0.00968 -2.70220 D25 1.85710 -0.00082 0.00000 0.04671 0.04685 1.90394 D26 -2.28769 -0.00049 0.00000 0.04490 0.04447 -2.24322 D27 -0.30602 0.00035 0.00000 0.07491 0.07487 -0.23115 D28 -0.68582 0.00031 0.00000 0.06330 0.06304 -0.62278 D29 1.41321 0.00039 0.00000 0.06660 0.06655 1.47976 D30 -2.85087 0.00061 0.00000 0.06283 0.06294 -2.78793 D31 2.86298 0.00039 0.00000 0.05790 0.05755 2.92053 D32 -1.32117 0.00047 0.00000 0.06121 0.06106 -1.26012 D33 0.69794 0.00069 0.00000 0.05744 0.05745 0.75538 D34 1.21138 -0.00095 0.00000 0.00853 0.00795 1.21933 D35 -2.97278 -0.00088 0.00000 0.01183 0.01146 -2.96132 D36 -0.95367 -0.00065 0.00000 0.00806 0.00785 -0.94581 D37 0.03624 -0.00043 0.00000 -0.02537 -0.02531 0.01093 D38 3.00104 -0.00040 0.00000 -0.01712 -0.01718 2.98386 D39 -2.94315 -0.00011 0.00000 -0.02029 -0.02024 -2.96339 D40 0.02165 -0.00008 0.00000 -0.01204 -0.01210 0.00954 D41 -1.96389 -0.00221 0.00000 0.01341 0.01406 -1.94984 D42 1.81512 -0.00271 0.00000 -0.04266 -0.04237 1.77275 D43 0.10598 -0.00095 0.00000 -0.07029 -0.07013 0.03584 D44 -2.54034 -0.00041 0.00000 -0.06816 -0.06809 -2.60843 D45 2.67399 -0.00049 0.00000 -0.01582 -0.01574 2.65825 D46 0.02767 0.00005 0.00000 -0.01370 -0.01369 0.01398 D47 -0.51528 -0.00054 0.00000 0.03250 0.03294 -0.48235 D48 2.60786 -0.00030 0.00000 0.04676 0.04739 2.65526 D49 -3.13106 -0.00028 0.00000 -0.00965 -0.00989 -3.14095 D50 -0.00791 -0.00005 0.00000 0.00462 0.00456 -0.00335 D51 1.92800 0.00306 0.00000 0.01209 0.01150 1.93950 D52 -1.76593 0.00190 0.00000 0.00626 0.00581 -1.76012 D53 3.10349 -0.00032 0.00000 0.01430 0.01433 3.11783 D54 -0.03892 -0.00004 0.00000 0.01862 0.01864 -0.02028 D55 0.42113 0.00056 0.00000 0.02033 0.02020 0.44133 D56 -2.72128 0.00084 0.00000 0.02466 0.02451 -2.69677 D57 -0.01640 0.00001 0.00000 0.00689 0.00702 -0.00938 D58 3.11057 0.00021 0.00000 0.01826 0.01850 3.12906 D59 0.03372 0.00004 0.00000 -0.01549 -0.01560 0.01812 D60 -3.10852 0.00026 0.00000 -0.01207 -0.01220 -3.12072 D61 0.14878 0.00026 0.00000 -0.08283 -0.08300 0.06578 D62 -1.92490 -0.00005 0.00000 -0.09159 -0.09170 -2.01660 D63 2.31734 -0.00010 0.00000 -0.08335 -0.08366 2.23368 D64 2.27267 -0.00041 0.00000 -0.11115 -0.11121 2.16146 D65 0.19900 -0.00072 0.00000 -0.11991 -0.11991 0.07909 D66 -1.84195 -0.00077 0.00000 -0.11167 -0.11187 -1.95382 D67 -1.99711 -0.00001 0.00000 -0.09868 -0.09860 -2.09571 D68 2.21240 -0.00032 0.00000 -0.10744 -0.10730 2.10510 D69 0.17145 -0.00037 0.00000 -0.09920 -0.09926 0.07219 Item Value Threshold Converged? Maximum Force 0.010178 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.218966 0.001800 NO RMS Displacement 0.054899 0.001200 NO Predicted change in Energy=-8.971946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124535 5.757972 -2.120661 2 6 0 -4.440578 3.522605 -1.331412 3 6 0 -5.180785 4.546444 -1.922396 4 6 0 -4.502142 5.700122 -2.322138 5 1 0 -2.526795 6.561639 -2.580959 6 1 0 -4.892328 2.531738 -1.161150 7 1 0 -6.229737 4.389404 -2.211624 8 1 0 -5.014358 6.465911 -2.922445 9 6 0 -3.407290 3.046717 -3.170410 10 1 0 -4.339270 2.642509 -3.574569 11 6 0 -2.751321 4.214081 -3.611835 12 1 0 -3.102313 4.889240 -4.396227 13 6 0 -2.355187 2.127289 -2.655299 14 6 0 -1.295227 4.007818 -3.387861 15 8 0 -0.289435 4.665745 -3.600033 16 8 0 -2.354420 1.009191 -2.165971 17 8 0 -1.095857 2.743609 -2.795794 18 6 0 -2.515171 5.096316 -0.933077 19 1 0 -2.479483 5.854689 -0.101813 20 1 0 -1.447288 4.819432 -1.149892 21 6 0 -3.282900 3.869979 -0.460115 22 1 0 -3.691595 4.065523 0.571100 23 1 0 -2.587446 2.992390 -0.365726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711411 0.000000 3 C 2.394843 1.394781 0.000000 4 C 1.393463 2.393096 1.396897 0.000000 5 H 1.102292 3.802586 3.396819 2.170529 0.000000 6 H 3.801886 1.102218 2.172957 3.396880 4.883820 7 H 3.394632 2.174213 1.099370 2.171354 4.308920 8 H 2.171512 3.394652 2.170749 1.099622 2.512718 9 C 2.921101 2.162421 2.636665 2.993129 3.671158 10 H 3.646305 2.411759 2.657590 3.308187 4.430790 11 C 2.178645 2.920968 2.977744 2.633820 2.573742 12 H 2.435856 3.612718 3.249214 2.630379 2.534431 13 C 3.749613 2.836977 3.791234 4.181572 4.438292 14 C 2.831114 3.789148 4.187513 3.779413 2.947855 15 O 3.379245 4.866765 5.172427 4.522151 3.104626 16 O 4.811035 3.371319 4.534294 5.161582 5.570602 17 O 3.695637 3.733418 4.549690 4.535207 4.083025 18 C 1.489789 2.518418 2.895964 2.498425 2.205180 19 H 2.121602 3.285791 3.510422 3.007472 2.578407 20 H 2.153232 3.267184 3.822340 3.388496 2.499714 21 C 2.519327 1.489981 2.489545 2.881510 3.509231 22 H 3.229786 2.115488 2.943891 3.420486 4.186028 23 H 3.319143 2.155870 3.400546 3.850379 4.201246 6 7 8 9 10 6 H 0.000000 7 H 2.518547 0.000000 8 H 4.312165 2.508843 0.000000 9 C 2.551012 3.269294 3.786165 0.000000 10 H 2.478454 2.912580 3.936929 1.093305 0.000000 11 C 3.663338 3.753759 3.266089 1.409926 2.234459 12 H 4.384939 3.847480 2.883373 2.233949 2.693136 13 C 2.972060 4.508453 5.095704 1.489163 2.246574 14 C 4.480646 5.087094 4.482273 2.330625 3.341425 15 O 5.629277 6.106654 5.101433 3.539329 4.527173 16 O 3.125507 5.142568 6.117460 2.503786 2.931128 17 O 4.138858 5.422787 5.406129 2.361130 3.337131 18 C 3.504276 3.991542 3.475531 3.162656 4.040542 19 H 4.240992 4.545631 3.841244 4.261669 5.083005 20 H 4.135453 4.917724 4.310084 3.326653 4.356789 21 C 2.207395 3.467193 3.974906 2.835300 3.510330 22 H 2.606712 3.780293 4.440318 3.888147 4.430691 23 H 2.481407 4.315700 4.948946 2.922558 3.672598 11 12 13 14 15 11 C 0.000000 12 H 1.092843 0.000000 13 C 2.329503 3.349239 0.000000 14 C 1.487588 2.249281 2.279595 0.000000 15 O 2.503003 2.931921 3.406408 1.220452 0.000000 16 O 3.538273 4.537419 1.220486 3.406856 4.437464 17 O 2.359825 3.345293 1.409079 1.410147 2.234217 18 C 2.830168 3.518668 3.436097 2.949416 3.500277 19 H 3.884038 4.445447 4.519873 3.951140 4.295048 20 H 2.850986 3.644540 3.215302 2.385445 2.714302 21 C 3.214704 4.069948 2.952364 3.541404 4.410574 22 H 4.289887 5.069526 3.994044 4.628097 5.416023 23 H 3.472263 4.484202 2.458554 3.440091 4.306009 16 17 18 19 20 16 O 0.000000 17 O 2.233577 0.000000 18 C 4.272055 3.319548 0.000000 19 H 5.268324 4.341748 1.125790 0.000000 20 H 4.046387 2.672367 1.124298 1.798792 0.000000 21 C 3.457763 3.392236 1.522171 2.170929 2.178698 22 H 4.315178 4.452111 2.170036 2.263436 2.926962 23 H 2.688543 2.862161 2.180279 2.876467 2.291933 21 22 23 21 C 0.000000 22 H 1.126354 0.000000 23 H 1.123712 1.802333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.331117 1.376614 0.189535 2 6 0 -1.415091 -1.331187 0.077674 3 6 0 -2.326057 -0.613226 -0.696978 4 6 0 -2.285816 0.781617 -0.632821 5 1 0 -1.143502 2.461298 0.132025 6 1 0 -1.288442 -2.416227 -0.069061 7 1 0 -2.944639 -1.117970 -1.452759 8 1 0 -2.879935 1.387153 -1.332476 9 6 0 0.277737 -0.689475 -1.104952 10 1 0 -0.077967 -1.313228 -1.929404 11 6 0 0.307843 0.720013 -1.086857 12 1 0 -0.049390 1.379336 -1.881831 13 6 0 1.398338 -1.157641 -0.243162 14 6 0 1.456849 1.121173 -0.231418 15 8 0 1.948768 2.185775 0.106429 16 8 0 1.828574 -2.250031 0.090253 17 8 0 2.081932 -0.038320 0.271934 18 6 0 -0.924331 0.715272 1.461000 19 1 0 -1.596077 1.103518 2.276737 20 1 0 0.119442 1.024946 1.741506 21 6 0 -1.019488 -0.803183 1.413621 22 1 0 -1.799481 -1.147182 2.149792 23 1 0 -0.047413 -1.260905 1.742695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208753 0.8788622 0.6741229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4314904878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.017713 -0.000938 -0.016408 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503022734672E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 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 0.000586433 -0.000265489 -0.000025226 2 6 -0.000066097 0.000033684 0.000289797 3 6 0.000173330 0.000117013 -0.000219291 4 6 -0.000639225 0.000054514 -0.000006671 5 1 0.000097524 -0.000168387 -0.000189048 6 1 0.000018932 0.000041411 0.000086471 7 1 -0.000006214 -0.000011670 0.000040254 8 1 0.000007382 -0.000010818 -0.000045151 9 6 -0.000237259 -0.000630450 -0.000164878 10 1 0.000080920 0.000304608 0.000140743 11 6 -0.000152341 0.000461313 -0.000300771 12 1 0.000279783 -0.000097941 0.000258080 13 6 -0.000187455 0.000051154 0.000091621 14 6 -0.000165413 -0.000063223 0.000111305 15 8 0.000034484 0.000044424 0.000027621 16 8 -0.000011691 -0.000090968 0.000027685 17 8 0.000095851 0.000236605 -0.000002374 18 6 0.000010067 -0.000172712 -0.000029097 19 1 -0.000330390 0.000102302 -0.000011072 20 1 0.000124445 0.000254051 0.000315524 21 6 0.000062359 0.000019570 -0.000114171 22 1 0.000225022 -0.000184057 0.000102222 23 1 -0.000000448 -0.000024931 -0.000383573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639225 RMS 0.000206224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477661 RMS 0.000119383 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19884 0.00192 0.00398 0.00908 0.01001 Eigenvalues --- 0.01017 0.01216 0.01353 0.01507 0.01661 Eigenvalues --- 0.01978 0.02229 0.02563 0.02648 0.03043 Eigenvalues --- 0.03910 0.04102 0.04357 0.04523 0.04674 Eigenvalues --- 0.04989 0.05245 0.06231 0.06462 0.06694 Eigenvalues --- 0.07541 0.08684 0.08802 0.09051 0.09189 Eigenvalues --- 0.09456 0.10033 0.11168 0.11423 0.14441 Eigenvalues --- 0.16263 0.17487 0.18696 0.19253 0.23797 Eigenvalues --- 0.26191 0.30577 0.31339 0.32369 0.33699 Eigenvalues --- 0.34126 0.35306 0.35621 0.35891 0.37149 Eigenvalues --- 0.38224 0.39339 0.39798 0.40594 0.41582 Eigenvalues --- 0.43317 0.45295 0.46627 0.53556 0.54653 Eigenvalues --- 0.64471 0.95584 0.97831 Eigenvectors required to have negative eigenvalues: A22 R7 A26 R3 R5 1 0.30980 0.30591 0.30357 0.29330 -0.27778 R13 R1 D41 D51 R9 1 -0.25652 -0.25113 0.24414 -0.22306 0.18955 RFO step: Lambda0=2.380546271D-06 Lambda=-2.79575715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03872743 RMS(Int)= 0.00072026 Iteration 2 RMS(Cart)= 0.00090386 RMS(Int)= 0.00015599 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00048 0.00000 0.00527 0.00532 2.63858 R2 2.08303 0.00001 0.00000 -0.00015 -0.00015 2.08288 R3 4.60310 -0.00020 0.00000 -0.02418 -0.02418 4.57892 R4 2.81529 -0.00003 0.00000 -0.00018 -0.00024 2.81505 R5 2.63575 0.00007 0.00000 -0.00008 -0.00006 2.63569 R6 2.08289 -0.00003 0.00000 -0.00002 -0.00002 2.08287 R7 4.55756 -0.00006 0.00000 0.02926 0.02927 4.58683 R8 2.81566 -0.00007 0.00000 -0.00115 -0.00122 2.81444 R9 2.63975 -0.00015 0.00000 -0.00073 -0.00065 2.63910 R10 2.07751 0.00000 0.00000 0.00030 0.00030 2.07781 R11 2.07798 0.00001 0.00000 -0.00048 -0.00048 2.07750 R12 2.06605 -0.00026 0.00000 -0.00354 -0.00350 2.06255 R13 2.66437 0.00038 0.00000 0.00124 0.00134 2.66571 R14 2.81411 -0.00007 0.00000 -0.00244 -0.00243 2.81168 R15 2.06517 -0.00033 0.00000 -0.00286 -0.00281 2.06236 R16 2.81113 -0.00014 0.00000 0.00061 0.00061 2.81175 R17 2.30638 0.00009 0.00000 0.00022 0.00022 2.30660 R18 2.66277 0.00016 0.00000 0.00315 0.00314 2.66591 R19 2.30632 0.00005 0.00000 0.00043 0.00043 2.30675 R20 2.66479 -0.00010 0.00000 -0.00245 -0.00247 2.66233 R21 2.12744 0.00005 0.00000 0.00098 0.00098 2.12842 R22 2.12461 -0.00001 0.00000 -0.00037 -0.00037 2.12424 R23 2.87649 -0.00015 0.00000 -0.00055 -0.00071 2.87577 R24 2.12850 -0.00002 0.00000 -0.00040 -0.00040 2.12810 R25 2.12351 -0.00001 0.00000 0.00023 0.00023 2.12374 A1 2.10133 0.00001 0.00000 0.00114 0.00124 2.10257 A2 1.42947 0.00003 0.00000 0.01896 0.01896 1.44843 A3 2.09577 0.00005 0.00000 -0.00665 -0.00699 2.08879 A4 1.43536 -0.00007 0.00000 -0.01924 -0.01911 1.41624 A5 2.02070 -0.00005 0.00000 0.00052 0.00066 2.02136 A6 2.19268 0.00001 0.00000 0.01317 0.01304 2.20572 A7 2.10347 -0.00002 0.00000 0.00053 0.00059 2.10405 A8 1.46668 -0.00010 0.00000 -0.02104 -0.02097 1.44571 A9 2.08171 0.00011 0.00000 0.01103 0.01070 2.09241 A10 1.40284 0.00005 0.00000 0.01117 0.01128 1.41412 A11 2.02384 -0.00006 0.00000 -0.00337 -0.00332 2.02052 A12 2.20972 -0.00003 0.00000 -0.00940 -0.00948 2.20024 A13 2.05971 0.00002 0.00000 0.00277 0.00256 2.06228 A14 2.10944 -0.00004 0.00000 -0.00303 -0.00293 2.10652 A15 2.10160 0.00002 0.00000 0.00027 0.00037 2.10197 A16 2.06372 -0.00015 0.00000 -0.00409 -0.00427 2.05945 A17 2.10660 0.00007 0.00000 0.00083 0.00092 2.10752 A18 2.10027 0.00008 0.00000 0.00264 0.00273 2.10300 A19 2.19811 -0.00007 0.00000 0.00473 0.00478 2.20288 A20 2.09655 0.00016 0.00000 0.00556 0.00537 2.10192 A21 1.86585 -0.00005 0.00000 0.00112 0.00102 1.86687 A22 1.11193 -0.00032 0.00000 -0.00183 -0.00209 1.10984 A23 2.19791 -0.00005 0.00000 0.00449 0.00463 2.20253 A24 1.86864 -0.00001 0.00000 -0.00107 -0.00108 1.86756 A25 2.10378 0.00008 0.00000 -0.00214 -0.00224 2.10154 A26 1.10710 -0.00029 0.00000 0.00472 0.00441 1.11151 A27 2.35286 0.00001 0.00000 0.00126 0.00126 2.35412 A28 1.90380 -0.00004 0.00000 -0.00074 -0.00073 1.90307 A29 2.02652 0.00003 0.00000 -0.00051 -0.00052 2.02600 A30 2.35427 -0.00002 0.00000 -0.00099 -0.00099 2.35328 A31 1.90277 0.00004 0.00000 0.00082 0.00082 1.90359 A32 2.02614 -0.00002 0.00000 0.00017 0.00017 2.02631 A33 1.88350 0.00006 0.00000 -0.00002 -0.00004 1.88346 A34 1.87799 0.00001 0.00000 -0.00379 -0.00355 1.87444 A35 1.92213 -0.00001 0.00000 0.00077 0.00105 1.92318 A36 1.98144 -0.00003 0.00000 0.00069 -0.00018 1.98126 A37 1.85270 -0.00003 0.00000 0.00090 0.00077 1.85347 A38 1.90633 0.00002 0.00000 -0.00130 -0.00099 1.90534 A39 1.91832 0.00004 0.00000 0.00258 0.00278 1.92110 A40 1.98014 0.00004 0.00000 0.00175 0.00088 1.98103 A41 1.86913 -0.00001 0.00000 0.00229 0.00255 1.87168 A42 1.92613 -0.00002 0.00000 -0.00140 -0.00113 1.92500 A43 1.90457 -0.00001 0.00000 -0.00022 0.00006 1.90463 A44 1.92106 -0.00001 0.00000 -0.00154 -0.00131 1.91975 A45 1.85797 0.00002 0.00000 -0.00093 -0.00106 1.85691 D1 2.94792 -0.00001 0.00000 0.00208 0.00211 2.95003 D2 -0.02438 -0.00002 0.00000 0.00595 0.00598 -0.01840 D3 1.62112 0.00005 0.00000 0.01328 0.01316 1.63428 D4 -1.35117 0.00005 0.00000 0.01715 0.01703 -1.33414 D5 -0.59018 0.00001 0.00000 -0.01230 -0.01218 -0.60236 D6 2.72071 0.00000 0.00000 -0.00843 -0.00832 2.71240 D7 -1.95591 0.00011 0.00000 0.03035 0.03030 -1.92561 D8 2.19173 0.00009 0.00000 0.02903 0.02911 2.22084 D9 0.16275 0.00019 0.00000 0.03980 0.03987 0.20263 D10 -1.58839 0.00011 0.00000 0.06305 0.06305 -1.52534 D11 2.68270 0.00014 0.00000 0.06368 0.06355 2.74625 D12 0.52329 0.00012 0.00000 0.05920 0.05922 0.58251 D13 1.17428 0.00014 0.00000 0.04954 0.04963 1.22391 D14 -0.83782 0.00018 0.00000 0.05017 0.05014 -0.78768 D15 -2.99722 0.00015 0.00000 0.04569 0.04580 -2.95143 D16 2.90745 0.00002 0.00000 0.03157 0.03174 2.93919 D17 0.89535 0.00006 0.00000 0.03220 0.03224 0.92759 D18 -1.26405 0.00003 0.00000 0.02772 0.02790 -1.23615 D19 -2.95451 0.00002 0.00000 0.00820 0.00821 -2.94630 D20 0.01902 0.00002 0.00000 0.00828 0.00829 0.02731 D21 -1.64332 0.00002 0.00000 0.00795 0.00807 -1.63526 D22 1.33021 0.00002 0.00000 0.00803 0.00815 1.33835 D23 0.60745 -0.00004 0.00000 -0.01311 -0.01323 0.59422 D24 -2.70220 -0.00004 0.00000 -0.01302 -0.01315 -2.71536 D25 1.90394 0.00010 0.00000 0.02343 0.02343 1.92737 D26 -2.24322 0.00010 0.00000 0.02701 0.02693 -2.21629 D27 -0.23115 0.00005 0.00000 0.02952 0.02949 -0.20166 D28 -0.62278 0.00011 0.00000 0.05980 0.05981 -0.56297 D29 1.47976 0.00011 0.00000 0.06216 0.06218 1.54194 D30 -2.78793 0.00012 0.00000 0.06161 0.06176 -2.72617 D31 2.92053 0.00005 0.00000 0.03872 0.03864 2.95917 D32 -1.26012 0.00005 0.00000 0.04108 0.04101 -1.21910 D33 0.75538 0.00006 0.00000 0.04053 0.04059 0.79598 D34 1.21933 0.00005 0.00000 0.03160 0.03140 1.25074 D35 -2.96132 0.00005 0.00000 0.03396 0.03378 -2.92754 D36 -0.94581 0.00006 0.00000 0.03341 0.03335 -0.91246 D37 0.01093 -0.00004 0.00000 -0.00939 -0.00940 0.00153 D38 2.98386 -0.00003 0.00000 -0.01343 -0.01343 2.97043 D39 -2.96339 -0.00003 0.00000 -0.00915 -0.00914 -2.97253 D40 0.00954 -0.00003 0.00000 -0.01318 -0.01318 -0.00363 D41 -1.94984 -0.00025 0.00000 0.00440 0.00463 -1.94520 D42 1.77275 -0.00034 0.00000 -0.02088 -0.02078 1.75198 D43 0.03584 -0.00009 0.00000 -0.03591 -0.03591 -0.00007 D44 -2.60843 -0.00016 0.00000 -0.03757 -0.03760 -2.64603 D45 2.65825 0.00005 0.00000 -0.01226 -0.01222 2.64603 D46 0.01398 -0.00001 0.00000 -0.01391 -0.01391 0.00007 D47 -0.48235 0.00004 0.00000 0.03428 0.03435 -0.44799 D48 2.65526 0.00008 0.00000 0.03751 0.03761 2.69287 D49 -3.14095 -0.00002 0.00000 0.01246 0.01242 -3.12853 D50 -0.00335 0.00003 0.00000 0.01570 0.01568 0.01233 D51 1.93950 0.00025 0.00000 0.00592 0.00571 1.94521 D52 -1.76012 0.00029 0.00000 0.00840 0.00827 -1.75185 D53 3.11783 0.00004 0.00000 0.00847 0.00850 3.12633 D54 -0.02028 -0.00001 0.00000 0.00781 0.00782 -0.01246 D55 0.44133 0.00002 0.00000 0.00467 0.00460 0.44593 D56 -2.69677 -0.00002 0.00000 0.00401 0.00391 -2.69286 D57 -0.00938 -0.00003 0.00000 -0.01078 -0.01075 -0.02013 D58 3.12906 0.00001 0.00000 -0.00822 -0.00818 3.12089 D59 0.01812 0.00002 0.00000 0.00208 0.00205 0.02017 D60 -3.12072 -0.00001 0.00000 0.00157 0.00151 -3.11921 D61 0.06578 -0.00017 0.00000 -0.07769 -0.07767 -0.01189 D62 -2.01660 -0.00017 0.00000 -0.08155 -0.08151 -2.09811 D63 2.23368 -0.00019 0.00000 -0.07943 -0.07952 2.15416 D64 2.16146 -0.00017 0.00000 -0.08297 -0.08300 2.07847 D65 0.07909 -0.00017 0.00000 -0.08684 -0.08684 -0.00775 D66 -1.95382 -0.00019 0.00000 -0.08471 -0.08484 -2.03867 D67 -2.09571 -0.00017 0.00000 -0.08117 -0.08106 -2.17677 D68 2.10510 -0.00017 0.00000 -0.08504 -0.08490 2.02020 D69 0.07219 -0.00019 0.00000 -0.08291 -0.08291 -0.01072 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.157012 0.001800 NO RMS Displacement 0.038716 0.001200 NO Predicted change in Energy=-1.552263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127720 5.760361 -2.135829 2 6 0 -4.427475 3.526130 -1.320796 3 6 0 -5.176848 4.543108 -1.911999 4 6 0 -4.508674 5.695417 -2.331628 5 1 0 -2.533439 6.560192 -2.606974 6 1 0 -4.872241 2.533489 -1.142727 7 1 0 -6.228947 4.378468 -2.185754 8 1 0 -5.025803 6.448772 -2.942888 9 6 0 -3.422090 3.049210 -3.188350 10 1 0 -4.362819 2.669397 -3.590897 11 6 0 -2.744148 4.212130 -3.610128 12 1 0 -3.065294 4.895254 -4.398330 13 6 0 -2.391579 2.110692 -2.667758 14 6 0 -1.296124 3.990260 -3.349590 15 8 0 -0.279774 4.642394 -3.527946 16 8 0 -2.411100 0.983991 -2.198683 17 8 0 -1.122845 2.719623 -2.766246 18 6 0 -2.523034 5.126989 -0.930723 19 1 0 -2.550810 5.887770 -0.100653 20 1 0 -1.436943 4.902519 -1.114086 21 6 0 -3.247544 3.867438 -0.478538 22 1 0 -3.619998 4.013753 0.574107 23 1 0 -2.530215 3.003006 -0.443891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710245 0.000000 3 C 2.393895 1.394749 0.000000 4 C 1.396277 2.394614 1.396553 0.000000 5 H 1.102215 3.800942 3.396945 2.173754 0.000000 6 H 3.800304 1.102208 2.173277 3.397566 4.881430 7 H 3.395546 2.172541 1.099527 2.171399 4.312091 8 H 2.174390 3.395735 2.171889 1.099366 2.517366 9 C 2.923148 2.173938 2.634384 2.986143 3.668064 10 H 3.632733 2.427247 2.644264 3.280828 4.410558 11 C 2.172028 2.923221 2.985166 2.635954 2.562052 12 H 2.423059 3.633352 3.280931 2.644781 2.502767 13 C 3.760975 2.821815 3.774327 4.176760 4.452176 14 C 2.821563 3.759891 4.175204 3.776809 2.947368 15 O 3.361344 4.829179 5.157758 4.519251 3.099216 16 O 4.830238 3.361387 4.516510 5.158975 5.592467 17 O 3.696354 3.695992 4.526564 4.528585 4.094522 18 C 1.489660 2.518293 2.889040 2.495678 2.205447 19 H 2.119198 3.253915 3.461961 2.974472 2.595015 20 H 2.153736 3.298554 3.840929 3.398033 2.485739 21 C 2.518756 1.489338 2.496709 2.892386 3.505868 22 H 3.261400 2.116708 2.980725 3.472899 4.217136 23 H 3.289783 2.154580 3.395868 3.837567 4.163233 6 7 8 9 10 6 H 0.000000 7 H 2.516447 0.000000 8 H 4.312030 2.511368 0.000000 9 C 2.559976 3.263522 3.766852 0.000000 10 H 2.504300 2.894440 3.891419 1.091455 0.000000 11 C 3.665335 3.768333 3.264005 1.410633 2.236177 12 H 4.409302 3.895030 2.894015 2.235897 2.699992 13 C 2.942475 4.483361 5.082693 1.487879 2.247248 14 C 4.447588 5.083106 4.485554 2.330516 3.347765 15 O 5.588157 6.104408 5.111759 3.539450 4.535188 16 O 3.094059 5.108679 6.103634 2.503331 2.930539 17 O 4.090040 5.400095 5.401003 2.360789 3.343651 18 C 3.505704 3.983614 3.472718 3.197241 4.062154 19 H 4.210245 4.489358 3.810330 4.283740 5.081644 20 H 4.173056 4.938260 4.314549 3.417329 4.436460 21 C 2.204588 3.473400 3.987294 2.836026 3.516521 22 H 2.589752 3.815294 4.502761 3.889163 4.439181 23 H 2.488756 4.313537 4.934191 2.886109 3.656963 11 12 13 14 15 11 C 0.000000 12 H 1.091355 0.000000 13 C 2.329895 3.347022 0.000000 14 C 1.487912 2.246961 2.279846 0.000000 15 O 2.503002 2.929271 3.407221 1.220678 0.000000 16 O 3.538923 4.534798 1.220601 3.406672 4.437724 17 O 2.359733 3.342182 1.410739 1.408842 2.233384 18 C 2.839907 3.517392 3.483191 2.940813 3.465922 19 H 3.893786 4.440699 4.569650 3.966154 4.295917 20 H 2.900974 3.665766 3.334595 2.418579 2.689502 21 C 3.190467 4.056401 2.934538 3.473624 4.325170 22 H 4.279520 5.080341 3.954787 4.560301 5.327206 23 H 3.395998 4.416389 2.400214 3.307679 4.154933 16 17 18 19 20 16 O 0.000000 17 O 2.234759 0.000000 18 C 4.334130 3.335429 0.000000 19 H 5.335569 4.379683 1.126310 0.000000 20 H 4.180933 2.755599 1.124101 1.799574 0.000000 21 C 3.460174 3.326474 1.521793 2.170248 2.180273 22 H 4.281269 4.366750 2.169594 2.260620 2.899247 23 H 2.677668 2.730261 2.179073 2.905184 2.291845 21 22 23 21 C 0.000000 22 H 1.126140 0.000000 23 H 1.123834 1.801543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.368890 1.353780 0.134261 2 6 0 -1.365385 -1.356458 0.139314 3 6 0 -2.303191 -0.702387 -0.659458 4 6 0 -2.306885 0.694158 -0.662390 5 1 0 -1.212246 2.439828 0.030147 6 1 0 -1.201549 -2.441585 0.036752 7 1 0 -2.910780 -1.262481 -1.384780 8 1 0 -2.914324 1.248874 -1.391715 9 6 0 0.292920 -0.706022 -1.106865 10 1 0 -0.065917 -1.351182 -1.910779 11 6 0 0.291336 0.704609 -1.106678 12 1 0 -0.068956 1.348808 -1.910577 13 6 0 1.422300 -1.138980 -0.240359 14 6 0 1.419585 1.140864 -0.240295 15 8 0 1.878507 2.220731 0.096353 16 8 0 1.883729 -2.216989 0.098528 17 8 0 2.068768 0.002872 0.277750 18 6 0 -0.963972 0.762194 1.440076 19 1 0 -1.694393 1.126917 2.215987 20 1 0 0.043130 1.155026 1.748347 21 6 0 -0.953327 -0.759562 1.440102 22 1 0 -1.672616 -1.133591 2.221715 23 1 0 0.062666 -1.136710 1.737624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187197 0.8836528 0.6774651 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7421784646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.012024 -0.000983 -0.012866 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503945437115E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 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 -0.002488657 0.000684458 0.000163676 2 6 -0.000698771 0.000383706 -0.000598548 3 6 0.000152384 -0.001009788 0.000878155 4 6 0.002815764 0.000016391 0.000080507 5 1 -0.000055112 -0.000068138 -0.000122309 6 1 -0.000244539 0.000065038 0.000038787 7 1 0.000022834 0.000049915 -0.000028933 8 1 -0.000031343 0.000002945 0.000112696 9 6 0.001583825 0.001086462 -0.000189783 10 1 -0.000548645 0.000000631 -0.000330069 11 6 -0.000372955 -0.001299710 0.000880004 12 1 -0.000413464 0.000285855 -0.000605214 13 6 0.000664332 0.000029688 -0.000105608 14 6 0.000221961 0.000169580 -0.000163251 15 8 -0.000062483 0.000039028 0.000002486 16 8 0.000066571 0.000194020 -0.000157921 17 8 -0.000496158 -0.000931900 0.000074240 18 6 0.000236533 0.000111132 -0.000259635 19 1 -0.000144412 0.000029662 -0.000151003 20 1 -0.000003482 -0.000144543 -0.000006014 21 6 -0.000308045 0.000501514 0.000072382 22 1 0.000123349 -0.000102516 0.000118400 23 1 -0.000019489 -0.000093429 0.000296958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815764 RMS 0.000629407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002328458 RMS 0.000345011 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20765 0.00240 0.00385 0.00892 0.00933 Eigenvalues --- 0.01032 0.01193 0.01337 0.01572 0.01676 Eigenvalues --- 0.01987 0.02232 0.02547 0.02696 0.03210 Eigenvalues --- 0.03869 0.04073 0.04429 0.04531 0.04680 Eigenvalues --- 0.05053 0.05363 0.06240 0.06607 0.06931 Eigenvalues --- 0.07852 0.08769 0.08805 0.09062 0.09203 Eigenvalues --- 0.09492 0.10088 0.11217 0.11775 0.14604 Eigenvalues --- 0.16271 0.17569 0.18948 0.19455 0.23873 Eigenvalues --- 0.26244 0.30861 0.31363 0.32542 0.33879 Eigenvalues --- 0.34144 0.35309 0.35773 0.35900 0.37160 Eigenvalues --- 0.38246 0.39354 0.39806 0.40630 0.41638 Eigenvalues --- 0.43423 0.45306 0.46710 0.53596 0.54740 Eigenvalues --- 0.64697 0.95585 0.97844 Eigenvectors required to have negative eigenvalues: R7 A22 R3 A26 R5 1 0.31135 0.30178 0.29907 0.29632 -0.26571 R13 R1 D41 D51 D45 1 -0.24964 -0.24452 0.22775 -0.22467 0.18467 RFO step: Lambda0=2.883517764D-05 Lambda=-8.13680028D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576786 RMS(Int)= 0.00001881 Iteration 2 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00233 0.00000 -0.00384 -0.00384 2.63475 R2 2.08288 -0.00003 0.00000 0.00007 0.00007 2.08295 R3 4.57892 0.00029 0.00000 -0.00009 -0.00009 4.57883 R4 2.81505 -0.00008 0.00000 0.00021 0.00021 2.81526 R5 2.63569 -0.00114 0.00000 -0.00054 -0.00055 2.63515 R6 2.08287 0.00005 0.00000 0.00008 0.00008 2.08295 R7 4.58683 0.00043 0.00000 -0.00759 -0.00759 4.57924 R8 2.81444 0.00025 0.00000 0.00083 0.00083 2.81527 R9 2.63910 0.00050 0.00000 0.00040 0.00040 2.63950 R10 2.07781 -0.00002 0.00000 -0.00008 -0.00008 2.07773 R11 2.07750 -0.00005 0.00000 0.00026 0.00026 2.07776 R12 2.06255 0.00062 0.00000 0.00211 0.00211 2.06466 R13 2.66571 -0.00145 0.00000 -0.00106 -0.00105 2.66466 R14 2.81168 0.00019 0.00000 0.00066 0.00066 2.81235 R15 2.06236 0.00075 0.00000 0.00217 0.00217 2.06453 R16 2.81175 0.00026 0.00000 0.00060 0.00060 2.81235 R17 2.30660 -0.00024 0.00000 -0.00011 -0.00011 2.30649 R18 2.66591 -0.00075 0.00000 -0.00225 -0.00226 2.66365 R19 2.30675 -0.00003 0.00000 -0.00027 -0.00027 2.30648 R20 2.66233 0.00042 0.00000 0.00168 0.00167 2.66400 R21 2.12842 -0.00009 0.00000 -0.00024 -0.00024 2.12818 R22 2.12424 0.00003 0.00000 -0.00014 -0.00014 2.12410 R23 2.87577 0.00036 0.00000 0.00037 0.00037 2.87614 R24 2.12810 0.00006 0.00000 0.00008 0.00008 2.12818 R25 2.12374 0.00007 0.00000 0.00036 0.00036 2.12410 A1 2.10257 -0.00001 0.00000 0.00031 0.00030 2.10288 A2 1.44843 -0.00002 0.00000 -0.00083 -0.00083 1.44760 A3 2.08879 -0.00015 0.00000 0.00015 0.00014 2.08893 A4 1.41624 -0.00008 0.00000 0.00071 0.00071 1.41696 A5 2.02136 0.00017 0.00000 0.00076 0.00077 2.02213 A6 2.20572 0.00008 0.00000 -0.00280 -0.00281 2.20291 A7 2.10405 0.00001 0.00000 -0.00132 -0.00133 2.10272 A8 1.44571 0.00006 0.00000 0.00242 0.00243 1.44814 A9 2.09241 -0.00033 0.00000 -0.00362 -0.00363 2.08878 A10 1.41412 0.00002 0.00000 0.00265 0.00265 1.41677 A11 2.02052 0.00027 0.00000 0.00187 0.00185 2.02237 A12 2.20024 0.00008 0.00000 0.00240 0.00240 2.20264 A13 2.06228 0.00004 0.00000 -0.00085 -0.00086 2.06142 A14 2.10652 0.00004 0.00000 0.00145 0.00145 2.10797 A15 2.10197 -0.00009 0.00000 -0.00079 -0.00079 2.10118 A16 2.05945 0.00049 0.00000 0.00224 0.00224 2.06169 A17 2.10752 -0.00020 0.00000 0.00030 0.00030 2.10782 A18 2.10300 -0.00029 0.00000 -0.00188 -0.00188 2.10111 A19 2.20288 0.00000 0.00000 -0.00392 -0.00393 2.19896 A20 2.10192 -0.00030 0.00000 -0.00072 -0.00075 2.10117 A21 1.86687 0.00028 0.00000 0.00037 0.00036 1.86723 A22 1.10984 0.00086 0.00000 -0.00001 -0.00001 1.10983 A23 2.20253 0.00010 0.00000 -0.00328 -0.00329 2.19925 A24 1.86756 -0.00003 0.00000 -0.00026 -0.00027 1.86729 A25 2.10154 -0.00010 0.00000 -0.00033 -0.00036 2.10118 A26 1.11151 0.00083 0.00000 -0.00164 -0.00165 1.10987 A27 2.35412 0.00002 0.00000 -0.00057 -0.00057 2.35354 A28 1.90307 0.00009 0.00000 0.00031 0.00031 1.90338 A29 2.02600 -0.00011 0.00000 0.00026 0.00025 2.02625 A30 2.35328 -0.00004 0.00000 0.00024 0.00024 2.35352 A31 1.90359 -0.00007 0.00000 -0.00035 -0.00034 1.90325 A32 2.02631 0.00011 0.00000 0.00010 0.00010 2.02641 A33 1.88346 -0.00025 0.00000 0.00003 0.00003 1.88348 A34 1.87444 -0.00018 0.00000 -0.00134 -0.00133 1.87311 A35 1.92318 0.00010 0.00000 0.00095 0.00096 1.92414 A36 1.98126 0.00007 0.00000 0.00007 0.00004 1.98130 A37 1.85347 0.00008 0.00000 0.00151 0.00151 1.85498 A38 1.90534 0.00001 0.00000 -0.00036 -0.00035 1.90499 A39 1.92110 -0.00008 0.00000 -0.00075 -0.00074 1.92036 A40 1.98103 -0.00019 0.00000 0.00031 0.00028 1.98131 A41 1.87168 0.00013 0.00000 0.00120 0.00121 1.87289 A42 1.92500 0.00006 0.00000 -0.00080 -0.00080 1.92421 A43 1.90463 0.00006 0.00000 0.00042 0.00043 1.90506 A44 1.91975 0.00010 0.00000 0.00053 0.00054 1.92029 A45 1.85691 -0.00016 0.00000 -0.00178 -0.00178 1.85512 D1 2.95003 -0.00009 0.00000 -0.00081 -0.00081 2.94922 D2 -0.01840 -0.00012 0.00000 -0.00492 -0.00492 -0.02332 D3 1.63428 0.00002 0.00000 -0.00104 -0.00105 1.63324 D4 -1.33414 -0.00001 0.00000 -0.00515 -0.00516 -1.33930 D5 -0.60236 -0.00002 0.00000 0.00276 0.00276 -0.59960 D6 2.71240 -0.00005 0.00000 -0.00135 -0.00135 2.71105 D7 -1.92561 -0.00008 0.00000 -0.00376 -0.00377 -1.92938 D8 2.22084 -0.00010 0.00000 -0.00413 -0.00413 2.21671 D9 0.20263 -0.00027 0.00000 -0.00511 -0.00512 0.19751 D10 -1.52534 -0.00004 0.00000 -0.00736 -0.00736 -1.53270 D11 2.74625 -0.00009 0.00000 -0.00890 -0.00890 2.73735 D12 0.58251 -0.00011 0.00000 -0.00870 -0.00869 0.57381 D13 1.22391 -0.00001 0.00000 -0.00405 -0.00405 1.21987 D14 -0.78768 -0.00006 0.00000 -0.00559 -0.00559 -0.79327 D15 -2.95143 -0.00008 0.00000 -0.00538 -0.00538 -2.95681 D16 2.93919 0.00006 0.00000 -0.00411 -0.00411 2.93508 D17 0.92759 0.00002 0.00000 -0.00566 -0.00565 0.92194 D18 -1.23615 -0.00001 0.00000 -0.00545 -0.00545 -1.24160 D19 -2.94630 0.00004 0.00000 -0.00248 -0.00247 -2.94877 D20 0.02731 -0.00004 0.00000 -0.00384 -0.00384 0.02347 D21 -1.63526 0.00010 0.00000 0.00263 0.00263 -1.63262 D22 1.33835 0.00002 0.00000 0.00126 0.00126 1.33962 D23 0.59422 0.00013 0.00000 0.00597 0.00596 0.60018 D24 -2.71536 0.00006 0.00000 0.00460 0.00459 -2.71076 D25 1.92737 -0.00007 0.00000 0.00147 0.00148 1.92885 D26 -2.21629 -0.00008 0.00000 -0.00122 -0.00121 -2.21750 D27 -0.20166 0.00028 0.00000 0.00346 0.00347 -0.19819 D28 -0.56297 -0.00004 0.00000 -0.01132 -0.01132 -0.57429 D29 1.54194 0.00001 0.00000 -0.00977 -0.00977 1.53217 D30 -2.72617 -0.00008 0.00000 -0.01163 -0.01162 -2.73779 D31 2.95917 0.00010 0.00000 -0.00263 -0.00263 2.95654 D32 -1.21910 0.00015 0.00000 -0.00108 -0.00108 -1.22019 D33 0.79598 0.00007 0.00000 -0.00294 -0.00294 0.79304 D34 1.25074 -0.00019 0.00000 -0.00917 -0.00918 1.24156 D35 -2.92754 -0.00013 0.00000 -0.00762 -0.00763 -2.93517 D36 -0.91246 -0.00022 0.00000 -0.00948 -0.00948 -0.92194 D37 0.00153 -0.00005 0.00000 -0.00185 -0.00186 -0.00032 D38 2.97043 -0.00002 0.00000 0.00247 0.00246 2.97289 D39 -2.97253 0.00001 0.00000 -0.00072 -0.00072 -2.97325 D40 -0.00363 0.00005 0.00000 0.00360 0.00360 -0.00003 D41 -1.94520 0.00078 0.00000 0.00009 0.00010 -1.94511 D42 1.75198 0.00075 0.00000 0.00981 0.00980 1.76178 D43 -0.00007 -0.00006 0.00000 0.00063 0.00063 0.00057 D44 -2.64603 0.00006 0.00000 0.00851 0.00851 -2.63752 D45 2.64603 -0.00017 0.00000 -0.00812 -0.00812 2.63792 D46 0.00007 -0.00005 0.00000 -0.00024 -0.00024 -0.00017 D47 -0.44799 0.00006 0.00000 -0.00912 -0.00912 -0.45712 D48 2.69287 -0.00002 0.00000 -0.01168 -0.01168 2.68119 D49 -3.12853 0.00008 0.00000 0.00014 0.00014 -3.12839 D50 0.01233 -0.00001 0.00000 -0.00242 -0.00242 0.00991 D51 1.94521 -0.00060 0.00000 -0.00026 -0.00027 1.94495 D52 -1.75185 -0.00070 0.00000 -0.00924 -0.00923 -1.76108 D53 3.12633 -0.00001 0.00000 0.00295 0.00295 3.12928 D54 -0.01246 0.00010 0.00000 0.00284 0.00284 -0.00962 D55 0.44593 0.00003 0.00000 0.01130 0.01130 0.45723 D56 -2.69286 0.00014 0.00000 0.01119 0.01119 -2.68167 D57 -0.02013 0.00008 0.00000 0.00420 0.00420 -0.01593 D58 3.12089 0.00001 0.00000 0.00218 0.00218 3.12306 D59 0.02017 -0.00011 0.00000 -0.00435 -0.00435 0.01582 D60 -3.11921 -0.00002 0.00000 -0.00444 -0.00444 -3.12365 D61 -0.01189 0.00015 0.00000 0.01210 0.01211 0.00022 D62 -2.09811 0.00006 0.00000 0.01009 0.01009 -2.08801 D63 2.15416 0.00017 0.00000 0.01169 0.01169 2.16585 D64 2.07847 -0.00003 0.00000 0.01020 0.01020 2.08867 D65 -0.00775 -0.00012 0.00000 0.00818 0.00818 0.00044 D66 -2.03867 -0.00001 0.00000 0.00978 0.00978 -2.02889 D67 -2.17677 0.00003 0.00000 0.01139 0.01139 -2.16538 D68 2.02020 -0.00006 0.00000 0.00937 0.00938 2.02958 D69 -0.01072 0.00004 0.00000 0.01097 0.01097 0.00026 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.026013 0.001800 NO RMS Displacement 0.005764 0.001200 NO Predicted change in Energy=-2.639429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129328 5.761261 -2.134662 2 6 0 -4.429164 3.525237 -1.321970 3 6 0 -5.178068 4.543146 -1.911478 4 6 0 -4.508190 5.695010 -2.330307 5 1 0 -2.535384 6.561053 -2.606379 6 1 0 -4.876575 2.533924 -1.142882 7 1 0 -6.230215 4.380701 -2.186190 8 1 0 -5.026908 6.449865 -2.938611 9 6 0 -3.417949 3.050085 -3.182637 10 1 0 -4.358738 2.670638 -3.588408 11 6 0 -2.742329 4.213252 -3.605597 12 1 0 -3.067826 4.893475 -4.396111 13 6 0 -2.384779 2.109012 -2.671002 14 6 0 -1.292576 3.989566 -3.354568 15 8 0 -0.277046 4.642107 -3.535113 16 8 0 -2.403045 0.981069 -2.205022 17 8 0 -1.116673 2.714929 -2.778645 18 6 0 -2.523499 5.125663 -0.931164 19 1 0 -2.545775 5.887832 -0.102376 20 1 0 -1.439436 4.894367 -1.117551 21 6 0 -3.253325 3.870451 -0.474821 22 1 0 -3.630294 4.023422 0.575312 23 1 0 -2.538341 3.004294 -0.430126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711060 0.000000 3 C 2.393940 1.394459 0.000000 4 C 1.394247 2.393931 1.396763 0.000000 5 H 1.102249 3.801617 3.396854 2.172143 0.000000 6 H 3.801606 1.102248 2.172237 3.396786 4.882701 7 H 3.394717 2.173127 1.099486 2.171072 4.310716 8 H 2.172860 3.394742 2.171043 1.099503 2.516035 9 C 2.920964 2.170347 2.634976 2.985083 3.665773 10 H 3.629984 2.423229 2.643801 3.279022 4.407305 11 C 2.170196 2.921255 2.985247 2.634433 2.559967 12 H 2.423012 3.629829 3.278606 2.642849 2.503488 13 C 3.765758 2.829327 3.782110 4.181427 4.455056 14 C 2.828557 3.766330 4.181628 3.781246 2.952440 15 O 3.368869 4.835854 5.163913 4.523576 3.105638 16 O 4.835563 3.370123 4.524966 5.164162 5.595965 17 O 3.707510 3.708247 4.537542 4.536990 4.103058 18 C 1.489772 2.519058 2.889131 2.494144 2.206089 19 H 2.118193 3.258285 3.465544 2.975219 2.592946 20 H 2.154474 3.294660 3.838105 3.395447 2.489087 21 C 2.519050 1.489776 2.494221 2.889037 3.506896 22 H 3.258069 2.118033 2.974868 3.465189 4.214447 23 H 3.294780 2.154526 3.395678 3.838092 4.169727 6 7 8 9 10 6 H 0.000000 7 H 2.516231 0.000000 8 H 4.310665 2.509088 0.000000 9 C 2.560198 3.266847 3.769191 0.000000 10 H 2.503486 2.897060 3.892460 1.092572 0.000000 11 C 3.666077 3.769365 3.265977 1.410077 2.234443 12 H 4.407102 3.891966 2.895628 2.234545 2.694410 13 C 2.953769 4.492549 5.088758 1.488230 2.248015 14 C 4.455951 5.089045 4.491250 2.330107 3.345984 15 O 5.596684 6.109677 5.117127 3.538933 4.533183 16 O 3.107708 5.119091 6.109872 2.503316 2.931405 17 O 4.104308 5.410556 5.409738 2.360384 3.341955 18 C 3.506979 3.983692 3.471370 3.190172 4.056624 19 H 4.214734 4.493198 3.810004 4.278026 5.078346 20 H 4.169684 4.935323 4.313443 3.403010 4.424075 21 C 2.206253 3.471457 3.983621 2.834144 3.515098 22 H 2.593070 3.809611 4.492862 3.887758 4.438155 23 H 2.489300 4.313722 4.935324 2.890005 3.660590 11 12 13 14 15 11 C 0.000000 12 H 1.092503 0.000000 13 C 2.330051 3.346010 0.000000 14 C 1.488232 2.247971 2.279617 0.000000 15 O 2.503299 2.931374 3.406728 1.220535 0.000000 16 O 3.538889 4.533180 1.220544 3.406707 4.437591 17 O 2.360419 3.342043 1.409544 1.409726 2.234106 18 C 2.834250 3.515119 3.485178 2.945976 3.472885 19 H 3.887854 4.438181 4.572006 3.968712 4.299145 20 H 2.889952 3.660685 3.326423 2.417536 2.694326 21 C 3.190673 4.056785 2.946227 3.485925 4.338096 22 H 4.278379 5.078229 3.969236 4.572749 5.340659 23 H 3.403940 4.424748 2.417983 3.327920 4.175743 16 17 18 19 20 16 O 0.000000 17 O 2.233846 0.000000 18 C 4.337613 3.347235 0.000000 19 H 5.340207 4.389995 1.126183 0.000000 20 H 4.174331 2.759232 1.124025 1.800428 0.000000 21 C 3.473485 3.347853 1.521990 2.170062 2.179840 22 H 4.300268 4.390840 2.170116 2.260855 2.902446 23 H 2.694810 2.760510 2.179786 2.902114 2.291838 21 22 23 21 C 0.000000 22 H 1.126182 0.000000 23 H 1.124023 1.800525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.370288 1.355490 0.134313 2 6 0 -1.371058 -1.355570 0.133773 3 6 0 -2.306576 -0.697946 -0.664258 4 6 0 -2.305905 0.698816 -0.664014 5 1 0 -1.211068 2.441293 0.031193 6 1 0 -1.212512 -2.441407 0.029990 7 1 0 -2.914911 -1.253719 -1.392210 8 1 0 -2.913716 1.255369 -1.391834 9 6 0 0.292203 -0.705087 -1.099451 10 1 0 -0.065624 -1.347215 -1.907749 11 6 0 0.292260 0.704989 -1.099596 12 1 0 -0.065873 1.347194 -1.907603 13 6 0 1.425397 -1.139769 -0.238199 14 6 0 1.425320 1.139848 -0.238255 15 8 0 1.885868 2.218876 0.098346 16 8 0 1.886461 -2.218714 0.097991 17 8 0 2.077706 -0.000039 0.273975 18 6 0 -0.966607 0.760585 1.439131 19 1 0 -1.693949 1.130132 2.215466 20 1 0 0.044088 1.145104 1.745845 21 6 0 -0.967198 -0.761404 1.438877 22 1 0 -1.695145 -1.130723 2.214752 23 1 0 0.043144 -1.146733 1.745729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200385 0.8807015 0.6753330 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5461249065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000543 0.000666 0.000754 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196048615E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 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 0.000133918 0.000004546 0.000040770 2 6 -0.000034986 0.000067262 -0.000039934 3 6 0.000041755 -0.000031035 -0.000007052 4 6 -0.000204754 0.000023019 -0.000007458 5 1 0.000006098 0.000001289 0.000001868 6 1 0.000018974 0.000004231 0.000009400 7 1 0.000005353 -0.000014359 0.000008560 8 1 0.000003465 0.000004147 0.000000225 9 6 -0.000009214 -0.000068327 0.000022461 10 1 -0.000014852 0.000016700 -0.000012815 11 6 0.000101487 0.000022850 0.000049686 12 1 -0.000042772 0.000002975 -0.000056558 13 6 -0.000034567 -0.000024570 0.000010459 14 6 -0.000008411 -0.000040853 0.000053547 15 8 -0.000017240 -0.000034075 0.000003729 16 8 -0.000017133 0.000008089 0.000012620 17 8 0.000042972 0.000119539 -0.000028280 18 6 0.000059523 0.000040046 -0.000012623 19 1 0.000002073 0.000011449 -0.000018297 20 1 -0.000003562 -0.000007233 -0.000017658 21 6 -0.000021909 -0.000084486 0.000005515 22 1 0.000004683 -0.000014196 -0.000000132 23 1 -0.000010902 -0.000007008 -0.000018033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204754 RMS 0.000044605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165919 RMS 0.000030096 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20293 0.00142 0.00494 0.00815 0.00935 Eigenvalues --- 0.01022 0.01132 0.01338 0.01543 0.01670 Eigenvalues --- 0.01861 0.02200 0.02527 0.02661 0.03351 Eigenvalues --- 0.03902 0.04044 0.04419 0.04533 0.04674 Eigenvalues --- 0.05061 0.05372 0.06228 0.06667 0.06905 Eigenvalues --- 0.07822 0.08738 0.08821 0.09089 0.09215 Eigenvalues --- 0.09479 0.10101 0.11223 0.11766 0.14604 Eigenvalues --- 0.16274 0.17564 0.19081 0.19548 0.23874 Eigenvalues --- 0.26255 0.30950 0.31387 0.32777 0.34067 Eigenvalues --- 0.34175 0.35306 0.35885 0.36015 0.37191 Eigenvalues --- 0.38247 0.39359 0.39823 0.40606 0.41686 Eigenvalues --- 0.43664 0.45314 0.46820 0.53721 0.54823 Eigenvalues --- 0.64829 0.95593 0.97871 Eigenvectors required to have negative eigenvalues: R7 A22 A26 R3 R5 1 0.31513 0.30393 0.30034 0.29714 -0.26011 R13 R1 D41 D51 R9 1 -0.24873 -0.24091 0.22770 -0.22541 0.18349 RFO step: Lambda0=6.369312240D-08 Lambda=-5.42927760D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044878 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00017 0.00000 0.00035 0.00035 2.63509 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57883 -0.00001 0.00000 0.00060 0.00060 4.57943 R4 2.81526 -0.00002 0.00000 -0.00003 -0.00003 2.81523 R5 2.63515 -0.00003 0.00000 -0.00018 -0.00018 2.63497 R6 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08294 R7 4.57924 -0.00004 0.00000 0.00046 0.00046 4.57970 R8 2.81527 -0.00002 0.00000 -0.00003 -0.00003 2.81524 R9 2.63950 -0.00001 0.00000 0.00002 0.00002 2.63952 R10 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07772 R11 2.07776 0.00000 0.00000 -0.00004 -0.00004 2.07772 R12 2.06466 0.00003 0.00000 -0.00002 -0.00002 2.06464 R13 2.66466 0.00004 0.00000 0.00001 0.00001 2.66467 R14 2.81235 -0.00002 0.00000 -0.00006 -0.00006 2.81229 R15 2.06453 0.00007 0.00000 0.00011 0.00011 2.06464 R16 2.81235 -0.00002 0.00000 -0.00007 -0.00007 2.81229 R17 2.30649 0.00000 0.00000 -0.00003 -0.00003 2.30646 R18 2.66365 0.00006 0.00000 0.00029 0.00029 2.66394 R19 2.30648 -0.00003 0.00000 -0.00001 -0.00001 2.30647 R20 2.66400 -0.00008 0.00000 -0.00030 -0.00030 2.66369 R21 2.12818 -0.00001 0.00000 -0.00002 -0.00002 2.12816 R22 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R23 2.87614 0.00006 0.00000 0.00028 0.00028 2.87643 R24 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12816 R25 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12407 A1 2.10288 0.00000 0.00000 -0.00011 -0.00011 2.10277 A2 1.44760 0.00004 0.00000 -0.00006 -0.00006 1.44754 A3 2.08893 0.00001 0.00000 0.00024 0.00024 2.08917 A4 1.41696 0.00001 0.00000 0.00018 0.00018 1.41713 A5 2.02213 0.00000 0.00000 0.00000 0.00000 2.02213 A6 2.20291 -0.00006 0.00000 -0.00051 -0.00051 2.20240 A7 2.10272 -0.00001 0.00000 0.00009 0.00009 2.10281 A8 1.44814 0.00003 0.00000 0.00002 0.00002 1.44816 A9 2.08878 0.00003 0.00000 0.00034 0.00034 2.08912 A10 1.41677 0.00001 0.00000 -0.00003 -0.00003 1.41674 A11 2.02237 -0.00002 0.00000 -0.00026 -0.00026 2.02211 A12 2.20264 -0.00005 0.00000 -0.00041 -0.00041 2.20223 A13 2.06142 0.00003 0.00000 0.00012 0.00012 2.06154 A14 2.10797 -0.00003 0.00000 -0.00023 -0.00023 2.10774 A15 2.10118 0.00000 0.00000 0.00014 0.00014 2.10132 A16 2.06169 -0.00004 0.00000 -0.00017 -0.00017 2.06152 A17 2.10782 0.00002 0.00000 -0.00003 -0.00003 2.10779 A18 2.10111 0.00002 0.00000 0.00018 0.00018 2.10129 A19 2.19896 -0.00003 0.00000 -0.00023 -0.00023 2.19873 A20 2.10117 0.00005 0.00000 0.00027 0.00027 2.10144 A21 1.86723 -0.00001 0.00000 0.00004 0.00004 1.86727 A22 1.10983 -0.00008 0.00000 -0.00015 -0.00015 1.10967 A23 2.19925 -0.00006 0.00000 -0.00039 -0.00039 2.19886 A24 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A25 2.10118 0.00007 0.00000 0.00037 0.00037 2.10156 A26 1.10987 -0.00008 0.00000 -0.00013 -0.00013 1.10974 A27 2.35354 -0.00001 0.00000 0.00005 0.00005 2.35359 A28 1.90338 -0.00001 0.00000 -0.00012 -0.00012 1.90326 A29 2.02625 0.00002 0.00000 0.00008 0.00008 2.02633 A30 2.35352 0.00001 0.00000 0.00005 0.00005 2.35358 A31 1.90325 0.00002 0.00000 0.00008 0.00008 1.90333 A32 2.02641 -0.00003 0.00000 -0.00014 -0.00014 2.02627 A33 1.88348 0.00001 0.00000 0.00002 0.00002 1.88350 A34 1.87311 0.00000 0.00000 -0.00026 -0.00026 1.87285 A35 1.92414 -0.00001 0.00000 0.00011 0.00011 1.92425 A36 1.98130 -0.00001 0.00000 0.00000 0.00000 1.98130 A37 1.85498 0.00000 0.00000 0.00007 0.00007 1.85504 A38 1.90499 0.00001 0.00000 0.00019 0.00019 1.90517 A39 1.92036 0.00001 0.00000 -0.00010 -0.00010 1.92026 A40 1.98131 0.00000 0.00000 -0.00010 -0.00010 1.98121 A41 1.87289 0.00000 0.00000 0.00008 0.00008 1.87297 A42 1.92421 -0.00001 0.00000 0.00000 0.00000 1.92421 A43 1.90506 0.00000 0.00000 0.00003 0.00003 1.90509 A44 1.92029 0.00002 0.00000 0.00012 0.00012 1.92041 A45 1.85512 0.00000 0.00000 -0.00014 -0.00014 1.85499 D1 2.94922 -0.00001 0.00000 -0.00018 -0.00018 2.94904 D2 -0.02332 0.00000 0.00000 -0.00011 -0.00011 -0.02343 D3 1.63324 -0.00004 0.00000 -0.00038 -0.00038 1.63286 D4 -1.33930 -0.00003 0.00000 -0.00031 -0.00032 -1.33962 D5 -0.59960 0.00001 0.00000 0.00020 0.00020 -0.59940 D6 2.71105 0.00002 0.00000 0.00026 0.00026 2.71131 D7 -1.92938 -0.00001 0.00000 -0.00039 -0.00039 -1.92977 D8 2.21671 0.00000 0.00000 -0.00025 -0.00025 2.21646 D9 0.19751 0.00001 0.00000 -0.00028 -0.00028 0.19723 D10 -1.53270 -0.00001 0.00000 -0.00055 -0.00055 -1.53324 D11 2.73735 -0.00001 0.00000 -0.00054 -0.00054 2.73681 D12 0.57381 -0.00001 0.00000 -0.00049 -0.00049 0.57333 D13 1.21987 0.00000 0.00000 -0.00021 -0.00021 1.21965 D14 -0.79327 0.00000 0.00000 -0.00021 -0.00021 -0.79348 D15 -2.95681 0.00000 0.00000 -0.00016 -0.00016 -2.95696 D16 2.93508 -0.00003 0.00000 -0.00028 -0.00028 2.93480 D17 0.92194 -0.00002 0.00000 -0.00027 -0.00027 0.92167 D18 -1.24160 -0.00003 0.00000 -0.00022 -0.00022 -1.24182 D19 -2.94877 -0.00001 0.00000 -0.00010 -0.00010 -2.94887 D20 0.02347 -0.00001 0.00000 0.00012 0.00012 0.02359 D21 -1.63262 0.00002 0.00000 -0.00015 -0.00015 -1.63278 D22 1.33962 0.00002 0.00000 0.00006 0.00006 1.33968 D23 0.60018 -0.00001 0.00000 -0.00053 -0.00053 0.59965 D24 -2.71076 -0.00001 0.00000 -0.00031 -0.00031 -2.71108 D25 1.92885 0.00004 0.00000 0.00016 0.00016 1.92901 D26 -2.21750 0.00002 0.00000 0.00026 0.00026 -2.21724 D27 -0.19819 -0.00001 0.00000 -0.00016 -0.00016 -0.19835 D28 -0.57429 0.00000 0.00000 0.00022 0.00022 -0.57407 D29 1.53217 0.00000 0.00000 0.00024 0.00024 1.53241 D30 -2.73779 -0.00001 0.00000 0.00013 0.00013 -2.73766 D31 2.95654 0.00000 0.00000 -0.00027 -0.00027 2.95627 D32 -1.22019 0.00000 0.00000 -0.00024 -0.00024 -1.22042 D33 0.79304 -0.00001 0.00000 -0.00036 -0.00036 0.79268 D34 1.24156 0.00004 0.00000 0.00023 0.00023 1.24179 D35 -2.93517 0.00003 0.00000 0.00026 0.00026 -2.93491 D36 -0.92194 0.00003 0.00000 0.00014 0.00014 -0.92180 D37 -0.00032 0.00001 0.00000 0.00033 0.00033 0.00001 D38 2.97289 0.00000 0.00000 0.00025 0.00025 2.97315 D39 -2.97325 0.00001 0.00000 0.00015 0.00015 -2.97309 D40 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D41 -1.94511 -0.00006 0.00000 -0.00001 -0.00001 -1.94512 D42 1.76178 -0.00007 0.00000 -0.00024 -0.00024 1.76154 D43 0.00057 0.00000 0.00000 0.00014 0.00014 0.00071 D44 -2.63752 -0.00002 0.00000 0.00009 0.00009 -2.63743 D45 2.63792 0.00003 0.00000 0.00042 0.00042 2.63833 D46 -0.00017 0.00000 0.00000 0.00037 0.00037 0.00019 D47 -0.45712 -0.00001 0.00000 -0.00046 -0.00046 -0.45758 D48 2.68119 0.00000 0.00000 -0.00011 -0.00011 2.68107 D49 -3.12839 -0.00001 0.00000 -0.00055 -0.00055 -3.12894 D50 0.00991 0.00000 0.00000 -0.00020 -0.00020 0.00971 D51 1.94495 0.00005 0.00000 0.00007 0.00007 1.94501 D52 -1.76108 0.00005 0.00000 -0.00002 -0.00002 -1.76110 D53 3.12928 -0.00001 0.00000 -0.00063 -0.00063 3.12865 D54 -0.00962 -0.00001 0.00000 -0.00042 -0.00042 -0.01004 D55 0.45723 0.00001 0.00000 -0.00042 -0.00042 0.45681 D56 -2.68167 0.00001 0.00000 -0.00021 -0.00021 -2.68188 D57 -0.01593 -0.00001 0.00000 -0.00006 -0.00006 -0.01599 D58 3.12306 0.00000 0.00000 0.00021 0.00021 3.12328 D59 0.01582 0.00001 0.00000 0.00029 0.00029 0.01612 D60 -3.12365 0.00001 0.00000 0.00046 0.00046 -3.12319 D61 0.00022 0.00000 0.00000 0.00024 0.00024 0.00046 D62 -2.08801 0.00000 0.00000 0.00018 0.00018 -2.08783 D63 2.16585 -0.00001 0.00000 0.00026 0.00026 2.16611 D64 2.08867 -0.00001 0.00000 0.00005 0.00005 2.08871 D65 0.00044 -0.00001 0.00000 -0.00001 -0.00001 0.00042 D66 -2.02889 -0.00002 0.00000 0.00007 0.00007 -2.02882 D67 -2.16538 0.00001 0.00000 0.00018 0.00018 -2.16520 D68 2.02958 0.00001 0.00000 0.00012 0.00012 2.02970 D69 0.00026 0.00000 0.00000 0.00020 0.00020 0.00046 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002436 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-2.396191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129434 5.761424 -2.134550 2 6 0 -4.429346 3.525360 -1.322103 3 6 0 -5.178181 4.543173 -1.911640 4 6 0 -4.508480 5.695243 -2.330229 5 1 0 -2.535554 6.561287 -2.606230 6 1 0 -4.876616 2.533969 -1.143111 7 1 0 -6.230282 4.380453 -2.186357 8 1 0 -5.027147 6.450245 -2.938357 9 6 0 -3.417877 3.050105 -3.182665 10 1 0 -4.358530 2.670717 -3.588774 11 6 0 -2.742289 4.213323 -3.605559 12 1 0 -3.068109 4.893313 -4.396219 13 6 0 -2.384821 2.109315 -2.670367 14 6 0 -1.292596 3.989736 -3.354298 15 8 0 -0.276994 4.642065 -3.535168 16 8 0 -2.403122 0.981659 -2.203733 17 8 0 -1.116665 2.715512 -2.777863 18 6 0 -2.523256 5.125370 -0.931490 19 1 0 -2.545043 5.887536 -0.102702 20 1 0 -1.439349 4.893748 -1.118312 21 6 0 -3.253282 3.870109 -0.475104 22 1 0 -3.629934 4.022953 0.575154 23 1 0 -2.538555 3.003745 -0.430631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711056 0.000000 3 C 2.393990 1.394364 0.000000 4 C 1.394431 2.393945 1.396776 0.000000 5 H 1.102251 3.801616 3.396869 2.172245 0.000000 6 H 3.801587 1.102245 2.172206 3.396826 4.882681 7 H 3.394853 2.172899 1.099484 2.171169 4.310841 8 H 2.172992 3.394789 2.171148 1.099483 2.516083 9 C 2.921129 2.170399 2.635038 2.985435 3.665947 10 H 3.630139 2.423475 2.643993 3.279357 4.407399 11 C 2.170337 2.921238 2.985253 2.634765 2.560143 12 H 2.423329 3.629664 3.278435 2.643119 2.503959 13 C 3.765561 2.828973 3.781824 4.181448 4.454985 14 C 2.828539 3.766253 4.181545 3.781452 2.952527 15 O 3.369140 4.835982 5.164035 4.523996 3.106031 16 O 4.835128 3.369461 4.524450 5.163953 5.595693 17 O 3.707110 3.707958 4.537246 4.536914 4.102765 18 C 1.489755 2.519086 2.889338 2.494462 2.206073 19 H 2.117977 3.258437 3.465976 2.975557 2.592621 20 H 2.154527 3.294556 3.838117 3.395689 2.489227 21 C 2.519161 1.489760 2.494371 2.889312 3.507031 22 H 3.258110 2.118075 2.975205 3.465495 4.214500 23 H 3.295037 2.154505 3.395710 3.838390 4.170053 6 7 8 9 10 6 H 0.000000 7 H 2.516005 0.000000 8 H 4.310775 2.509398 0.000000 9 C 2.560097 3.266815 3.769667 0.000000 10 H 2.503674 2.897141 3.892933 1.092560 0.000000 11 C 3.665956 3.769372 3.266429 1.410083 2.234312 12 H 4.406804 3.891768 2.896071 2.234384 2.693899 13 C 2.953284 4.492206 5.088947 1.488201 2.248148 14 C 4.455761 5.088957 4.491545 2.330061 3.345854 15 O 5.596654 6.109777 5.117582 3.538890 4.532993 16 O 3.106889 5.118521 6.109878 2.503298 2.931701 17 O 4.103975 5.410267 5.409793 2.360380 3.342046 18 C 3.506915 3.983923 3.471639 3.189806 4.056441 19 H 4.214866 4.493764 3.810305 4.277737 5.078323 20 H 4.169410 4.935305 4.313646 3.402227 4.423423 21 C 2.206063 3.471508 3.983882 2.833793 3.514975 22 H 2.593015 3.809930 4.493185 3.887494 4.438208 23 H 2.488944 4.313554 4.935599 2.889472 3.660202 11 12 13 14 15 11 C 0.000000 12 H 1.092561 0.000000 13 C 2.330068 3.346057 0.000000 14 C 1.488197 2.248221 2.279628 0.000000 15 O 2.503288 2.931699 3.406705 1.220531 0.000000 16 O 3.538898 4.533237 1.220528 3.406699 4.437535 17 O 2.360332 3.342159 1.409699 1.409566 2.233867 18 C 2.833805 3.514977 3.484171 2.945197 3.472522 19 H 3.887404 4.438059 4.570945 3.967763 4.298496 20 H 2.889123 3.660265 3.325036 2.416280 2.693623 21 C 3.190401 4.056647 2.945132 3.485449 4.337995 22 H 4.278144 5.078162 3.968088 4.572181 5.340436 23 H 3.403638 4.424566 2.416621 3.327524 4.175752 16 17 18 19 20 16 O 0.000000 17 O 2.234020 0.000000 18 C 4.336286 3.345894 0.000000 19 H 5.338736 4.388449 1.126171 0.000000 20 H 4.172702 2.757345 1.124013 1.800455 0.000000 21 C 3.471897 3.346779 1.522140 2.170323 2.179887 22 H 4.298459 4.389607 2.170262 2.261227 2.902546 23 H 2.692780 2.759411 2.179997 2.902384 2.292002 21 22 23 21 C 0.000000 22 H 1.126175 0.000000 23 H 1.124010 1.800415 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.369977 1.355821 0.135041 2 6 0 -1.371388 -1.355234 0.133545 3 6 0 -2.306887 -0.697204 -0.664006 4 6 0 -2.306194 0.699572 -0.663253 5 1 0 -1.210615 2.441627 0.032158 6 1 0 -1.212970 -2.441053 0.029401 7 1 0 -2.915415 -1.252836 -1.391901 8 1 0 -2.914209 1.256561 -1.390537 9 6 0 0.291842 -0.704850 -1.099863 10 1 0 -0.066232 -1.346462 -1.908444 11 6 0 0.292183 0.705233 -1.099595 12 1 0 -0.066120 1.347437 -1.907607 13 6 0 1.424741 -1.140063 -0.238543 14 6 0 1.425459 1.139564 -0.238332 15 8 0 1.886677 2.218346 0.098124 16 8 0 1.885232 -2.219188 0.097798 17 8 0 2.077342 -0.000420 0.273879 18 6 0 -0.965344 0.760399 1.439309 19 1 0 -1.691963 1.130161 2.216201 20 1 0 0.045763 1.144367 1.745307 21 6 0 -0.966460 -0.761740 1.438606 22 1 0 -1.693975 -1.131065 2.214874 23 1 0 0.043884 -1.147633 1.744694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200691 0.8808506 0.6754117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5590216228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000116 0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198036648E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9989 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 -0.000062976 -0.000024349 -0.000026944 2 6 0.000023002 -0.000013145 -0.000008621 3 6 0.000008707 0.000021781 -0.000003830 4 6 0.000046349 -0.000007987 0.000039024 5 1 -0.000000015 0.000000330 0.000005576 6 1 -0.000004151 0.000000616 0.000007967 7 1 -0.000002486 0.000005475 -0.000003242 8 1 0.000001336 0.000001795 0.000001567 9 6 0.000004350 -0.000031316 -0.000002929 10 1 -0.000021433 -0.000000984 0.000003776 11 6 0.000031582 0.000014980 -0.000003333 12 1 -0.000001412 -0.000003040 -0.000019239 13 6 0.000028435 0.000024705 -0.000006377 14 6 -0.000009952 0.000024700 -0.000004075 15 8 0.000016111 0.000023709 -0.000009049 16 8 0.000006370 0.000002856 -0.000000566 17 8 -0.000043382 -0.000066817 0.000027826 18 6 -0.000026207 -0.000015701 0.000020680 19 1 0.000002497 -0.000011378 0.000008873 20 1 -0.000000889 0.000003197 -0.000007101 21 6 -0.000001387 0.000045731 -0.000003948 22 1 0.000001321 0.000000190 -0.000002803 23 1 0.000004229 0.000004654 -0.000013233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066817 RMS 0.000020091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057177 RMS 0.000010883 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20166 -0.00267 0.00223 0.00801 0.00945 Eigenvalues --- 0.01023 0.01130 0.01151 0.01493 0.01640 Eigenvalues --- 0.01847 0.02177 0.02508 0.02644 0.03439 Eigenvalues --- 0.03908 0.04012 0.04446 0.04526 0.04729 Eigenvalues --- 0.05062 0.05474 0.06336 0.06743 0.06871 Eigenvalues --- 0.07747 0.08738 0.08835 0.09146 0.09308 Eigenvalues --- 0.09404 0.09995 0.11213 0.11909 0.14624 Eigenvalues --- 0.16301 0.17586 0.19085 0.19896 0.24002 Eigenvalues --- 0.26399 0.31336 0.31782 0.32867 0.34115 Eigenvalues --- 0.34217 0.35310 0.35890 0.36154 0.37266 Eigenvalues --- 0.38271 0.39314 0.39844 0.40504 0.41746 Eigenvalues --- 0.43796 0.45319 0.47100 0.53878 0.54812 Eigenvalues --- 0.64940 0.95643 0.97885 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R5 1 0.32382 0.30657 0.29823 0.29758 -0.25521 R13 R1 D41 D51 R9 1 -0.24461 -0.24419 0.22448 -0.22376 0.18130 RFO step: Lambda0=3.716812830D-10 Lambda=-2.67455194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08789228 RMS(Int)= 0.00537794 Iteration 2 RMS(Cart)= 0.00627048 RMS(Int)= 0.00063114 Iteration 3 RMS(Cart)= 0.00006753 RMS(Int)= 0.00062765 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 -0.00006 0.00000 -0.04965 -0.04970 2.58539 R2 2.08295 0.00000 0.00000 0.00224 0.00224 2.08520 R3 4.57943 0.00001 0.00000 0.06732 0.06726 4.64669 R4 2.81523 0.00000 0.00000 0.00391 0.00359 2.81882 R5 2.63497 0.00000 0.00000 0.00376 0.00403 2.63900 R6 2.08294 0.00000 0.00000 0.00085 0.00085 2.08380 R7 4.57970 0.00000 0.00000 0.04178 0.04184 4.62154 R8 2.81524 -0.00001 0.00000 0.00162 0.00138 2.81662 R9 2.63952 -0.00002 0.00000 -0.00251 -0.00226 2.63727 R10 2.07772 0.00000 0.00000 0.00130 0.00130 2.07902 R11 2.07772 0.00000 0.00000 0.00157 0.00157 2.07929 R12 2.06464 0.00001 0.00000 0.00434 0.00453 2.06917 R13 2.66467 0.00002 0.00000 0.01759 0.01759 2.68226 R14 2.81229 0.00000 0.00000 0.00551 0.00589 2.81818 R15 2.06464 0.00001 0.00000 0.00214 0.00244 2.06708 R16 2.81229 0.00000 0.00000 -0.01080 -0.01137 2.80091 R17 2.30646 0.00000 0.00000 0.00334 0.00334 2.30980 R18 2.66394 -0.00004 0.00000 -0.04573 -0.04508 2.61886 R19 2.30647 0.00003 0.00000 0.00074 0.00074 2.30721 R20 2.66369 0.00005 0.00000 0.04255 0.04255 2.70624 R21 2.12816 0.00000 0.00000 -0.00250 -0.00250 2.12565 R22 2.12408 0.00000 0.00000 0.00151 0.00151 2.12558 R23 2.87643 -0.00005 0.00000 -0.03511 -0.03575 2.84067 R24 2.12816 0.00000 0.00000 -0.00271 -0.00271 2.12545 R25 2.12407 0.00000 0.00000 0.00407 0.00407 2.12814 A1 2.10277 0.00000 0.00000 -0.01089 -0.01032 2.09245 A2 1.44754 0.00002 0.00000 -0.02952 -0.02970 1.41784 A3 2.08917 -0.00001 0.00000 0.02343 0.02268 2.11186 A4 1.41713 0.00000 0.00000 0.07287 0.07351 1.49064 A5 2.02213 0.00000 0.00000 -0.01892 -0.01871 2.00341 A6 2.20240 -0.00001 0.00000 -0.03138 -0.03115 2.17125 A7 2.10281 0.00001 0.00000 0.00826 0.00860 2.11142 A8 1.44816 0.00001 0.00000 0.04043 0.04028 1.48843 A9 2.08912 -0.00002 0.00000 -0.00870 -0.00931 2.07981 A10 1.41674 0.00000 0.00000 -0.02772 -0.02731 1.38943 A11 2.02211 0.00001 0.00000 -0.00883 -0.00888 2.01323 A12 2.20223 0.00000 0.00000 0.01246 0.01194 2.21417 A13 2.06154 0.00000 0.00000 -0.00572 -0.00657 2.05497 A14 2.10774 0.00001 0.00000 0.00713 0.00740 2.11514 A15 2.10132 0.00000 0.00000 0.00223 0.00254 2.10386 A16 2.06152 0.00001 0.00000 -0.00114 -0.00225 2.05927 A17 2.10779 -0.00001 0.00000 0.00128 0.00186 2.10966 A18 2.10129 0.00000 0.00000 0.00057 0.00107 2.10236 A19 2.19873 0.00000 0.00000 -0.00833 -0.00906 2.18967 A20 2.10144 0.00001 0.00000 -0.00275 -0.00161 2.09983 A21 1.86727 0.00000 0.00000 -0.01092 -0.01236 1.85490 A22 1.10967 -0.00001 0.00000 -0.06299 -0.06343 1.04624 A23 2.19886 -0.00001 0.00000 -0.01968 -0.01921 2.17964 A24 1.86726 0.00000 0.00000 0.00456 0.00269 1.86996 A25 2.10156 0.00001 0.00000 0.01799 0.01934 2.12090 A26 1.10974 -0.00001 0.00000 -0.00206 -0.00178 1.10796 A27 2.35359 0.00000 0.00000 -0.00827 -0.00839 2.34520 A28 1.90326 0.00001 0.00000 0.01537 0.01418 1.91744 A29 2.02633 -0.00001 0.00000 -0.00696 -0.00711 2.01922 A30 2.35358 -0.00001 0.00000 0.00072 0.00067 2.35425 A31 1.90333 -0.00001 0.00000 -0.01162 -0.01491 1.88842 A32 2.02627 0.00002 0.00000 0.01070 0.01058 2.03686 A33 1.88350 0.00001 0.00000 0.00098 -0.00054 1.88296 A34 1.87285 0.00001 0.00000 0.02346 0.02410 1.89695 A35 1.92425 -0.00001 0.00000 -0.01449 -0.01430 1.90995 A36 1.98130 0.00000 0.00000 -0.00602 -0.00764 1.97366 A37 1.85504 0.00000 0.00000 0.00273 0.00260 1.85765 A38 1.90517 -0.00001 0.00000 0.00210 0.00262 1.90780 A39 1.92026 0.00000 0.00000 -0.00623 -0.00609 1.91417 A40 1.98121 0.00001 0.00000 0.00322 0.00115 1.98236 A41 1.87297 0.00000 0.00000 0.02435 0.02416 1.89714 A42 1.92421 -0.00001 0.00000 -0.01610 -0.01559 1.90863 A43 1.90509 -0.00001 0.00000 0.02778 0.02819 1.93328 A44 1.92041 0.00000 0.00000 -0.02133 -0.02131 1.89910 A45 1.85499 0.00001 0.00000 -0.01745 -0.01731 1.83768 D1 2.94904 0.00001 0.00000 0.00099 0.00076 2.94981 D2 -0.02343 0.00000 0.00000 -0.00381 -0.00391 -0.02734 D3 1.63286 0.00000 0.00000 -0.07016 -0.07079 1.56207 D4 -1.33962 0.00000 0.00000 -0.07497 -0.07546 -1.41508 D5 -0.59940 -0.00001 0.00000 -0.02117 -0.02111 -0.62051 D6 2.71131 -0.00001 0.00000 -0.02598 -0.02578 2.68553 D7 -1.92977 0.00000 0.00000 -0.06834 -0.06761 -1.99738 D8 2.21646 0.00000 0.00000 -0.04688 -0.04621 2.17025 D9 0.19723 0.00000 0.00000 -0.07127 -0.06988 0.12735 D10 -1.53324 0.00001 0.00000 -0.08921 -0.08952 -1.62277 D11 2.73681 0.00001 0.00000 -0.09796 -0.09839 2.63842 D12 0.57333 0.00001 0.00000 -0.07410 -0.07425 0.49908 D13 1.21965 0.00000 0.00000 -0.10915 -0.10906 1.11059 D14 -0.79348 0.00000 0.00000 -0.11789 -0.11792 -0.91140 D15 -2.95696 0.00000 0.00000 -0.09404 -0.09379 -3.05075 D16 2.93480 0.00000 0.00000 -0.04298 -0.04250 2.89229 D17 0.92167 -0.00001 0.00000 -0.05172 -0.05136 0.87030 D18 -1.24182 -0.00001 0.00000 -0.02787 -0.02722 -1.26905 D19 -2.94887 0.00000 0.00000 -0.05737 -0.05756 -3.00643 D20 0.02359 0.00000 0.00000 -0.03287 -0.03314 -0.00955 D21 -1.63278 0.00000 0.00000 -0.06689 -0.06655 -1.69932 D22 1.33968 0.00000 0.00000 -0.04239 -0.04212 1.29756 D23 0.59965 0.00000 0.00000 -0.02927 -0.02943 0.57022 D24 -2.71108 0.00000 0.00000 -0.00477 -0.00500 -2.71608 D25 1.92901 0.00000 0.00000 -0.05394 -0.05467 1.87434 D26 -2.21724 0.00000 0.00000 -0.04916 -0.05017 -2.26741 D27 -0.19835 0.00001 0.00000 -0.07840 -0.07959 -0.27794 D28 -0.57407 0.00000 0.00000 -0.06803 -0.06837 -0.64244 D29 1.53241 0.00000 0.00000 -0.01435 -0.01427 1.51815 D30 -2.73766 0.00000 0.00000 -0.02987 -0.02974 -2.76740 D31 2.95627 0.00000 0.00000 -0.04507 -0.04575 2.91052 D32 -1.22042 0.00000 0.00000 0.00861 0.00835 -1.21208 D33 0.79268 0.00001 0.00000 -0.00691 -0.00712 0.78556 D34 1.24179 0.00000 0.00000 -0.00724 -0.00802 1.23377 D35 -2.93491 0.00000 0.00000 0.04643 0.04608 -2.88883 D36 -0.92180 0.00001 0.00000 0.03091 0.03061 -0.89120 D37 0.00001 0.00000 0.00000 0.06775 0.06756 0.06758 D38 2.97315 0.00000 0.00000 0.07261 0.07230 3.04544 D39 -2.97309 0.00000 0.00000 0.04284 0.04281 -2.93029 D40 0.00004 0.00000 0.00000 0.04770 0.04754 0.04758 D41 -1.94512 0.00000 0.00000 -0.05197 -0.05145 -1.99657 D42 1.76154 -0.00001 0.00000 0.00092 0.00156 1.76310 D43 0.00071 0.00000 0.00000 0.15120 0.15113 0.15184 D44 -2.63743 -0.00001 0.00000 0.13868 0.13852 -2.49892 D45 2.63833 0.00000 0.00000 0.10615 0.10690 2.74524 D46 0.00019 0.00000 0.00000 0.09363 0.09429 0.09448 D47 -0.45758 0.00000 0.00000 -0.13190 -0.13173 -0.58930 D48 2.68107 0.00001 0.00000 -0.06949 -0.06908 2.61199 D49 -3.12894 0.00000 0.00000 -0.08812 -0.08791 3.06634 D50 0.00971 0.00000 0.00000 -0.02571 -0.02526 -0.01555 D51 1.94501 -0.00001 0.00000 -0.01638 -0.01686 1.92815 D52 -1.76110 0.00000 0.00000 -0.00778 -0.00903 -1.77013 D53 3.12865 0.00000 0.00000 -0.22741 -0.22718 2.90148 D54 -0.01004 0.00000 0.00000 -0.13217 -0.13154 -0.14159 D55 0.45681 0.00000 0.00000 -0.22634 -0.22615 0.23066 D56 -2.68188 0.00000 0.00000 -0.13110 -0.13052 -2.81240 D57 -0.01599 0.00000 0.00000 -0.05733 -0.05727 -0.07326 D58 3.12328 0.00000 0.00000 -0.00807 -0.00759 3.11568 D59 0.01612 0.00000 0.00000 0.11577 0.11569 0.13181 D60 -3.12319 0.00000 0.00000 0.19097 0.19150 -2.93169 D61 0.00046 0.00000 0.00000 0.11668 0.11647 0.11693 D62 -2.08783 0.00000 0.00000 0.06432 0.06396 -2.02387 D63 2.16611 0.00000 0.00000 0.08141 0.08107 2.24718 D64 2.08871 0.00001 0.00000 0.14400 0.14394 2.23265 D65 0.00042 0.00000 0.00000 0.09164 0.09143 0.09186 D66 -2.02882 0.00000 0.00000 0.10873 0.10854 -1.92027 D67 -2.16520 0.00001 0.00000 0.14497 0.14513 -2.02007 D68 2.02970 0.00000 0.00000 0.09261 0.09262 2.12232 D69 0.00046 0.00000 0.00000 0.10970 0.10973 0.11019 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.498067 0.001800 NO RMS Displacement 0.088947 0.001200 NO Predicted change in Energy=-7.573656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140313 5.762527 -2.093960 2 6 0 -4.433893 3.517626 -1.374154 3 6 0 -5.168890 4.545773 -1.968204 4 6 0 -4.492505 5.721092 -2.298011 5 1 0 -2.547265 6.596564 -2.506576 6 1 0 -4.880997 2.523536 -1.207346 7 1 0 -6.208284 4.388960 -2.292927 8 1 0 -5.005316 6.523973 -2.848552 9 6 0 -3.410917 3.040144 -3.169486 10 1 0 -4.294096 2.586685 -3.631330 11 6 0 -2.762009 4.220491 -3.617114 12 1 0 -3.145727 4.889603 -4.392715 13 6 0 -2.349103 2.180500 -2.571501 14 6 0 -1.307091 4.022639 -3.414822 15 8 0 -0.298322 4.593300 -3.798734 16 8 0 -2.347009 1.107573 -1.985989 17 8 0 -1.119018 2.810150 -2.676344 18 6 0 -2.517332 5.067946 -0.930133 19 1 0 -2.432427 5.797551 -0.078226 20 1 0 -1.467210 4.763546 -1.194299 21 6 0 -3.294654 3.863560 -0.477480 22 1 0 -3.688853 4.012145 0.565385 23 1 0 -2.594231 2.984476 -0.407788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.689061 0.000000 3 C 2.368845 1.396496 0.000000 4 C 1.368129 2.390023 1.395581 0.000000 5 H 1.103438 3.784389 3.371721 2.143340 0.000000 6 H 3.782476 1.102698 2.179732 3.400712 4.870714 7 H 3.367301 2.179869 1.100171 2.172211 4.280446 8 H 2.151150 3.396836 2.171415 1.100313 2.482788 9 C 2.939617 2.120774 2.607770 3.019401 3.719336 10 H 3.712235 2.445615 2.714641 3.411980 4.516151 11 C 2.200224 2.884456 2.935607 2.643190 2.631564 12 H 2.458923 3.557162 3.176423 2.625446 2.613311 13 C 3.699320 2.750980 3.729568 4.147862 4.420984 14 C 2.851769 3.767791 4.156905 3.778739 2.998004 15 O 3.514293 4.913106 5.203415 4.595133 3.277267 16 O 4.723302 3.246195 4.447982 5.097555 5.517258 17 O 3.625098 3.631063 4.462658 4.471816 4.050388 18 C 1.491657 2.504766 2.894998 2.489778 2.196073 19 H 2.136706 3.298993 3.553476 3.029391 2.559002 20 H 2.146305 3.222712 3.787979 3.359685 2.499708 21 C 2.498580 1.490490 2.490066 2.863495 3.484986 22 H 3.230611 2.135754 2.982338 3.430073 4.173654 23 H 3.295292 2.145336 3.391373 3.829550 4.177833 6 7 8 9 10 6 H 0.000000 7 H 2.533769 0.000000 8 H 4.325796 2.512793 0.000000 9 C 2.505596 3.226905 3.844758 0.000000 10 H 2.494822 2.950191 4.076863 1.094956 0.000000 11 C 3.629979 3.695763 3.305926 1.419391 2.239825 12 H 4.330821 3.746866 2.917821 2.233185 2.683634 13 C 2.896391 4.455129 5.098822 1.491316 2.251938 14 C 4.460164 5.041282 4.500467 2.334860 3.321301 15 O 5.656865 6.102201 5.175533 3.535038 4.474454 16 O 3.005383 5.076530 6.094916 2.503477 2.947214 17 O 4.048776 5.342310 5.378239 2.355608 3.323109 18 C 3.483932 3.992662 3.462717 3.150424 4.075538 19 H 4.241413 4.598491 3.849955 4.256362 5.138094 20 H 4.083106 4.881094 4.284139 3.263353 4.320778 21 C 2.201103 3.472914 3.952992 2.817521 3.546274 22 H 2.603793 3.828769 4.438167 3.869276 4.473329 23 H 2.465980 4.311346 4.929371 2.880460 3.665924 11 12 13 14 15 11 C 0.000000 12 H 1.093850 0.000000 13 C 2.329240 3.360159 0.000000 14 C 1.482178 2.255767 2.278257 0.000000 15 O 2.498344 2.923752 3.396086 1.220925 0.000000 16 O 3.538793 4.553464 1.222294 3.408901 4.430966 17 O 2.360833 3.373071 1.385842 1.432080 2.261178 18 C 2.828058 3.523657 3.325617 2.954831 3.657617 19 H 3.888376 4.466317 4.393907 3.943294 4.454975 20 H 2.800258 3.614301 3.057212 2.346338 2.859784 21 C 3.204436 4.050187 2.848101 3.550168 4.532246 22 H 4.289026 5.064354 3.871680 4.638421 5.556885 23 H 3.443204 4.451214 2.321231 3.431729 4.399775 16 17 18 19 20 16 O 0.000000 17 O 2.209824 0.000000 18 C 4.102243 3.178393 0.000000 19 H 5.063867 4.171310 1.124846 0.000000 20 H 3.842780 2.476581 1.124811 1.801785 0.000000 21 C 3.281630 3.267732 1.503220 2.154799 2.159480 22 H 4.092260 4.307859 2.173420 2.276075 2.932028 23 H 2.464670 2.711639 2.149327 2.836932 2.248081 21 22 23 21 C 0.000000 22 H 1.124739 0.000000 23 H 1.126161 1.789236 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.281816 1.397517 0.322041 2 6 0 -1.438722 -1.261119 -0.049552 3 6 0 -2.321019 -0.439225 -0.753998 4 6 0 -2.256317 0.934991 -0.519500 5 1 0 -1.082992 2.480741 0.390374 6 1 0 -1.354791 -2.335519 -0.283142 7 1 0 -2.947883 -0.839114 -1.564866 8 1 0 -2.866146 1.631570 -1.114122 9 6 0 0.247180 -0.623768 -1.167229 10 1 0 -0.059321 -1.167508 -2.066859 11 6 0 0.329643 0.788068 -1.046446 12 1 0 -0.031256 1.501922 -1.792551 13 6 0 1.302026 -1.182133 -0.273052 14 6 0 1.505399 1.085667 -0.194456 15 8 0 2.153841 2.088542 0.059355 16 8 0 1.630922 -2.311459 0.059293 17 8 0 1.996378 -0.149913 0.337649 18 6 0 -0.857541 0.607408 1.513997 19 1 0 -1.458333 0.945354 2.402883 20 1 0 0.217909 0.836224 1.751168 21 6 0 -1.031203 -0.874495 1.331030 22 1 0 -1.788227 -1.280017 2.057326 23 1 0 -0.063858 -1.388470 1.592397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279000 0.8916144 0.6845960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1183802555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998539 -0.039015 -0.002496 0.037299 Ang= -6.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.457306116581E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9990 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 0.032000394 0.006827121 0.005459035 2 6 -0.002580936 -0.002663431 -0.001566553 3 6 -0.005615268 -0.000783670 0.003235537 4 6 -0.028375454 -0.001120667 -0.006673242 5 1 0.001381292 -0.000855365 -0.001800144 6 1 -0.001043828 0.000306493 -0.000015579 7 1 0.000602374 -0.000172929 0.000670731 8 1 -0.000742709 -0.000554363 -0.001264913 9 6 0.003262386 0.005661604 -0.000201524 10 1 -0.000132292 0.001761829 0.002286831 11 6 -0.004777241 -0.002670248 -0.000070589 12 1 0.002161895 -0.000556035 0.000579117 13 6 -0.011012780 -0.006853352 0.003484721 14 6 0.001790947 -0.007230472 -0.001332197 15 8 -0.003619349 -0.002951344 0.007114118 16 8 -0.002073524 -0.004852691 -0.001068461 17 8 0.016721557 0.018087379 -0.011872262 18 6 0.004832393 0.008008729 -0.003581780 19 1 -0.000281486 0.001768921 -0.000934331 20 1 0.001345143 0.001465733 0.001762115 21 6 -0.001538999 -0.013217170 0.003789675 22 1 -0.002048251 0.001724599 -0.000721578 23 1 -0.000256265 -0.001130670 0.002721272 ------------------------------------------------------------------- Cartesian Forces: Max 0.032000394 RMS 0.007135390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030180856 RMS 0.004048687 Search for a saddle point. Step number 30 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 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20052 -0.01095 0.00394 0.00790 0.00855 Eigenvalues --- 0.01025 0.01136 0.01430 0.01502 0.01656 Eigenvalues --- 0.01801 0.02185 0.02547 0.02639 0.03476 Eigenvalues --- 0.03914 0.04042 0.04494 0.04532 0.04786 Eigenvalues --- 0.05086 0.05497 0.06347 0.06695 0.06856 Eigenvalues --- 0.07713 0.08722 0.08882 0.09153 0.09339 Eigenvalues --- 0.09472 0.10011 0.11306 0.11915 0.14620 Eigenvalues --- 0.16281 0.17583 0.19184 0.20227 0.24058 Eigenvalues --- 0.26465 0.31341 0.32877 0.33089 0.34146 Eigenvalues --- 0.34688 0.35373 0.35902 0.36328 0.37503 Eigenvalues --- 0.38274 0.39329 0.39909 0.40681 0.41702 Eigenvalues --- 0.44317 0.45308 0.47749 0.53855 0.54825 Eigenvalues --- 0.65275 0.95768 0.97920 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R5 1 0.32318 0.30828 0.29919 0.29784 -0.25652 R13 R1 D51 D41 R9 1 -0.24520 -0.23668 -0.22271 0.22264 0.18041 RFO step: Lambda0=9.649805935D-08 Lambda=-1.13565536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.07587717 RMS(Int)= 0.00257677 Iteration 2 RMS(Cart)= 0.00321822 RMS(Int)= 0.00055401 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00055400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58539 0.03018 0.00000 0.10259 0.10238 2.68776 R2 2.08520 0.00077 0.00000 -0.00641 -0.00641 2.07878 R3 4.64669 -0.00002 0.00000 -0.15685 -0.15704 4.48965 R4 2.81882 0.00074 0.00000 -0.01073 -0.01107 2.80776 R5 2.63900 0.00266 0.00000 0.00208 0.00221 2.64120 R6 2.08380 0.00014 0.00000 0.00063 0.00063 2.08443 R7 4.62154 0.00104 0.00000 0.06089 0.06108 4.68262 R8 2.81662 0.00497 0.00000 0.00198 0.00197 2.81859 R9 2.63727 0.00261 0.00000 -0.00039 -0.00044 2.63682 R10 2.07902 -0.00074 0.00000 -0.00120 -0.00120 2.07782 R11 2.07929 0.00057 0.00000 -0.00231 -0.00231 2.07697 R12 2.06917 0.00069 0.00000 -0.00074 -0.00073 2.06844 R13 2.68226 -0.00297 0.00000 -0.02659 -0.02574 2.65652 R14 2.81818 0.00176 0.00000 0.00723 0.00702 2.82520 R15 2.06708 -0.00147 0.00000 -0.00966 -0.00907 2.05801 R16 2.80091 0.00065 0.00000 -0.00018 0.00018 2.80109 R17 2.30980 0.00374 0.00000 -0.00430 -0.00430 2.30551 R18 2.61886 0.01671 0.00000 0.08447 0.08399 2.70285 R19 2.30721 -0.00661 0.00000 -0.00584 -0.00584 2.30137 R20 2.70624 -0.01163 0.00000 -0.06550 -0.06549 2.64075 R21 2.12565 0.00042 0.00000 0.00102 0.00102 2.12667 R22 2.12558 0.00045 0.00000 0.00025 0.00025 2.12584 R23 2.84067 0.01640 0.00000 0.06297 0.06253 2.90320 R24 2.12545 0.00028 0.00000 -0.00324 -0.00324 2.12221 R25 2.12814 0.00089 0.00000 0.00408 0.00408 2.13221 A1 2.09245 0.00201 0.00000 0.01635 0.01640 2.10885 A2 1.41784 -0.00245 0.00000 0.01111 0.01181 1.42966 A3 2.11186 -0.00252 0.00000 -0.04336 -0.04342 2.06843 A4 1.49064 -0.00051 0.00000 -0.05253 -0.05208 1.43857 A5 2.00341 0.00084 0.00000 0.03207 0.03233 2.03575 A6 2.17125 0.00306 0.00000 0.03473 0.03423 2.20548 A7 2.11142 -0.00253 0.00000 -0.03491 -0.03526 2.07616 A8 1.48843 -0.00195 0.00000 -0.02664 -0.02640 1.46204 A9 2.07981 0.00242 0.00000 0.01621 0.01562 2.09543 A10 1.38943 0.00172 0.00000 0.08192 0.08259 1.47202 A11 2.01323 -0.00027 0.00000 -0.00302 -0.00337 2.00986 A12 2.21417 0.00002 0.00000 -0.01669 -0.01697 2.19720 A13 2.05497 0.00147 0.00000 0.01047 0.01003 2.06500 A14 2.11514 -0.00117 0.00000 0.00157 0.00155 2.11669 A15 2.10386 -0.00039 0.00000 -0.01560 -0.01548 2.08838 A16 2.05927 -0.00163 0.00000 0.00416 0.00331 2.06257 A17 2.10966 0.00164 0.00000 -0.00124 -0.00101 2.10865 A18 2.10236 -0.00006 0.00000 0.00185 0.00198 2.10434 A19 2.18967 0.00314 0.00000 -0.00366 -0.00371 2.18596 A20 2.09983 -0.00413 0.00000 -0.02367 -0.02422 2.07561 A21 1.85490 0.00002 0.00000 0.00338 0.00283 1.85774 A22 1.04624 0.00898 0.00000 0.00237 0.00169 1.04793 A23 2.17964 0.00264 0.00000 0.02263 0.02264 2.20228 A24 1.86996 0.00160 0.00000 0.00742 0.00729 1.87724 A25 2.12090 -0.00433 0.00000 -0.00910 -0.00992 2.11097 A26 1.10796 0.00684 0.00000 0.08681 0.08661 1.19457 A27 2.34520 -0.00097 0.00000 0.00445 0.00485 2.35005 A28 1.91744 -0.00360 0.00000 -0.02494 -0.02573 1.89170 A29 2.01922 0.00464 0.00000 0.02026 0.02066 2.03988 A30 2.35425 0.00204 0.00000 0.00806 0.00669 2.36094 A31 1.88842 0.00374 0.00000 0.01483 0.01379 1.90221 A32 2.03686 -0.00570 0.00000 -0.03019 -0.03122 2.00563 A33 1.88296 -0.00139 0.00000 -0.00786 -0.00869 1.87427 A34 1.89695 -0.00116 0.00000 -0.03664 -0.03563 1.86132 A35 1.90995 0.00069 0.00000 -0.00001 0.00023 1.91018 A36 1.97366 -0.00077 0.00000 0.01433 0.01213 1.98579 A37 1.85765 -0.00073 0.00000 0.00613 0.00560 1.86324 A38 1.90780 0.00200 0.00000 0.01711 0.01781 1.92561 A39 1.91417 -0.00004 0.00000 -0.00162 -0.00094 1.91323 A40 1.98236 0.00038 0.00000 0.00119 -0.00072 1.98164 A41 1.89714 -0.00245 0.00000 -0.00594 -0.00572 1.89142 A42 1.90863 0.00162 0.00000 0.00315 0.00410 1.91272 A43 1.93328 0.00118 0.00000 0.00746 0.00856 1.94184 A44 1.89910 -0.00075 0.00000 -0.00709 -0.00703 1.89207 A45 1.83768 0.00003 0.00000 0.00128 0.00101 1.83869 D1 2.94981 -0.00106 0.00000 -0.04692 -0.04728 2.90252 D2 -0.02734 -0.00072 0.00000 -0.07985 -0.08007 -0.10742 D3 1.56207 0.00157 0.00000 0.01271 0.01189 1.57397 D4 -1.41508 0.00191 0.00000 -0.02021 -0.02090 -1.43597 D5 -0.62051 0.00005 0.00000 -0.02545 -0.02528 -0.64579 D6 2.68553 0.00039 0.00000 -0.05837 -0.05807 2.62746 D7 -1.99738 0.00284 0.00000 0.05014 0.05007 -1.94731 D8 2.17025 0.00019 0.00000 0.02337 0.02311 2.19336 D9 0.12735 -0.00127 0.00000 0.01285 0.01296 0.14031 D10 -1.62277 -0.00162 0.00000 0.08165 0.08129 -1.54148 D11 2.63842 -0.00049 0.00000 0.09471 0.09389 2.73231 D12 0.49908 -0.00040 0.00000 0.08690 0.08645 0.58553 D13 1.11059 -0.00024 0.00000 0.09963 0.09968 1.21027 D14 -0.91140 0.00090 0.00000 0.11269 0.11228 -0.79912 D15 -3.05075 0.00098 0.00000 0.10488 0.10484 -2.94591 D16 2.89229 0.00164 0.00000 0.07527 0.07604 2.96834 D17 0.87030 0.00277 0.00000 0.08833 0.08864 0.95895 D18 -1.26905 0.00285 0.00000 0.08052 0.08120 -1.18784 D19 -3.00643 0.00026 0.00000 -0.06964 -0.06941 -3.07585 D20 -0.00955 -0.00049 0.00000 -0.09875 -0.09868 -0.10823 D21 -1.69932 0.00168 0.00000 0.01952 0.01960 -1.67973 D22 1.29756 0.00093 0.00000 -0.00959 -0.00967 1.28790 D23 0.57022 0.00129 0.00000 -0.01224 -0.01275 0.55747 D24 -2.71608 0.00054 0.00000 -0.04135 -0.04201 -2.75809 D25 1.87434 0.00171 0.00000 0.03855 0.03826 1.91261 D26 -2.26741 -0.00076 0.00000 -0.00819 -0.00853 -2.27594 D27 -0.27794 0.00017 0.00000 0.04634 0.04581 -0.23213 D28 -0.64244 -0.00185 0.00000 0.07770 0.07706 -0.56538 D29 1.51815 -0.00190 0.00000 0.08374 0.08335 1.60149 D30 -2.76740 -0.00232 0.00000 0.08372 0.08362 -2.68379 D31 2.91052 -0.00027 0.00000 0.14010 0.13966 3.05018 D32 -1.21208 -0.00033 0.00000 0.14614 0.14595 -1.06613 D33 0.78556 -0.00075 0.00000 0.14612 0.14622 0.93178 D34 1.23377 -0.00242 0.00000 0.03974 0.03880 1.27256 D35 -2.88883 -0.00247 0.00000 0.04578 0.04508 -2.84375 D36 -0.89120 -0.00290 0.00000 0.04576 0.04535 -0.84584 D37 0.06758 -0.00057 0.00000 -0.00598 -0.00618 0.06140 D38 3.04544 -0.00074 0.00000 0.02650 0.02623 3.07168 D39 -2.93029 0.00024 0.00000 0.02146 0.02116 -2.90912 D40 0.04758 0.00007 0.00000 0.05394 0.05358 0.10115 D41 -1.99657 0.00382 0.00000 -0.00911 -0.00892 -2.00550 D42 1.76310 0.00594 0.00000 0.03886 0.03883 1.80193 D43 0.15184 -0.00027 0.00000 0.07333 0.07313 0.22496 D44 -2.49892 0.00124 0.00000 0.03474 0.03396 -2.46496 D45 2.74524 -0.00357 0.00000 0.02308 0.02245 2.76768 D46 0.09448 -0.00205 0.00000 -0.01551 -0.01672 0.07776 D47 -0.58930 0.00203 0.00000 0.01333 0.01345 -0.57585 D48 2.61199 0.00017 0.00000 0.01792 0.01785 2.62984 D49 3.06634 0.00245 0.00000 0.05346 0.05327 3.11961 D50 -0.01555 0.00060 0.00000 0.05804 0.05766 0.04211 D51 1.92815 -0.00326 0.00000 -0.04861 -0.04932 1.87884 D52 -1.77013 -0.00307 0.00000 0.00123 0.00076 -1.76937 D53 2.90148 0.00276 0.00000 -0.13372 -0.13433 2.76714 D54 -0.14159 0.00202 0.00000 -0.03397 -0.03474 -0.17632 D55 0.23066 0.00192 0.00000 -0.18134 -0.18179 0.04887 D56 -2.81240 0.00118 0.00000 -0.08160 -0.08220 -2.89460 D57 -0.07326 0.00093 0.00000 -0.07833 -0.07826 -0.15152 D58 3.11568 -0.00039 0.00000 -0.07444 -0.07450 3.04118 D59 0.13181 -0.00207 0.00000 0.06839 0.06870 0.20051 D60 -2.93169 -0.00304 0.00000 0.14553 0.14394 -2.78775 D61 0.11693 -0.00150 0.00000 -0.11821 -0.11890 -0.00197 D62 -2.02387 0.00054 0.00000 -0.11697 -0.11738 -2.14125 D63 2.24718 0.00028 0.00000 -0.11854 -0.11924 2.12795 D64 2.23265 -0.00208 0.00000 -0.14322 -0.14363 2.08902 D65 0.09186 -0.00003 0.00000 -0.14198 -0.14212 -0.05026 D66 -1.92027 -0.00029 0.00000 -0.14355 -0.14397 -2.06424 D67 -2.02007 -0.00183 0.00000 -0.12697 -0.12702 -2.14709 D68 2.12232 0.00022 0.00000 -0.12572 -0.12551 1.99681 D69 0.11019 -0.00004 0.00000 -0.12729 -0.12736 -0.01717 Item Value Threshold Converged? Maximum Force 0.030181 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.299562 0.001800 NO RMS Displacement 0.075100 0.001200 NO Predicted change in Energy=-7.698632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123284 5.795956 -2.095107 2 6 0 -4.435873 3.521103 -1.346194 3 6 0 -5.181624 4.536241 -1.951851 4 6 0 -4.528138 5.718011 -2.303087 5 1 0 -2.529522 6.601206 -2.552397 6 1 0 -4.926884 2.559324 -1.121327 7 1 0 -6.210646 4.360325 -2.297026 8 1 0 -5.062883 6.514164 -2.839912 9 6 0 -3.398616 3.047984 -3.170939 10 1 0 -4.286537 2.625548 -3.651806 11 6 0 -2.721588 4.205916 -3.591670 12 1 0 -3.086099 4.938393 -4.310447 13 6 0 -2.356553 2.120076 -2.634091 14 6 0 -1.269481 3.961275 -3.422357 15 8 0 -0.251505 4.434778 -3.894197 16 8 0 -2.375358 1.009216 -2.130018 17 8 0 -1.088800 2.779041 -2.699537 18 6 0 -2.547715 5.146296 -0.889177 19 1 0 -2.584683 5.909660 -0.063099 20 1 0 -1.461447 4.916479 -1.070023 21 6 0 -3.282413 3.865315 -0.465446 22 1 0 -3.654152 3.939842 0.591643 23 1 0 -2.541661 3.014211 -0.462241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731064 0.000000 3 C 2.417471 1.397665 0.000000 4 C 1.422304 2.398032 1.395346 0.000000 5 H 1.100044 3.817870 3.414438 2.199241 0.000000 6 H 3.831058 1.103031 2.159366 3.396006 4.912445 7 H 3.410809 2.181329 1.099536 2.161985 4.317111 8 H 2.198318 3.403343 2.171390 1.099088 2.551110 9 C 2.963878 2.151612 2.623014 3.026224 3.709893 10 H 3.718596 2.477936 2.709571 3.382416 4.483487 11 C 2.220200 2.906872 2.974878 2.685238 2.618090 12 H 2.375822 3.552097 3.180555 2.591675 2.483035 13 C 3.793478 2.818710 3.779461 4.215505 4.485211 14 C 2.926471 3.811855 4.218748 3.867523 3.051847 15 O 3.651937 4.983578 5.299913 4.740033 3.418069 16 O 4.844944 3.342106 4.510739 5.180459 5.610037 17 O 3.688663 3.685795 4.516414 4.541339 4.087331 18 C 1.485801 2.532835 2.904981 2.499615 2.209841 19 H 2.105250 3.283053 3.492530 2.971750 2.584161 20 H 2.141490 3.297052 3.842124 3.401102 2.485261 21 C 2.531499 1.491532 2.503306 2.891580 3.522401 22 H 3.308413 2.131113 3.026255 3.507876 4.269969 23 H 3.277596 2.150895 3.391889 3.826922 4.151558 6 7 8 9 10 6 H 0.000000 7 H 2.504779 0.000000 8 H 4.314254 2.500222 0.000000 9 C 2.602940 3.223891 3.859244 0.000000 10 H 2.611083 2.923538 4.047618 1.094572 0.000000 11 C 3.698269 3.724711 3.372657 1.405770 2.224915 12 H 4.383942 3.761758 2.924586 2.229304 2.687771 13 C 3.014630 4.470611 5.164745 1.495030 2.239662 14 C 4.542775 5.083377 4.609380 2.330349 3.307482 15 O 5.750244 6.169916 5.346468 3.514344 4.428719 16 O 3.151281 5.095807 6.166943 2.507418 2.929330 17 O 4.155708 5.375480 5.455656 2.372720 3.340045 18 C 3.522323 4.002106 3.464463 3.214558 4.124293 19 H 4.222618 4.531940 3.770623 4.302365 5.153690 20 H 4.191428 4.936572 4.319196 3.414344 4.460393 21 C 2.200017 3.489165 3.978010 2.828644 3.563450 22 H 2.541641 3.880319 4.515222 3.875271 4.487108 23 H 2.516069 4.317396 4.925398 2.841224 3.656361 11 12 13 14 15 11 C 0.000000 12 H 1.089051 0.000000 13 C 2.323992 3.359363 0.000000 14 C 1.482272 2.245788 2.278838 0.000000 15 O 2.499042 2.908920 3.372973 1.217832 0.000000 16 O 3.532024 4.549489 1.220021 3.407016 4.399722 17 O 2.344754 3.353660 1.430286 1.397423 2.206749 18 C 2.866708 3.469607 3.498467 3.074924 3.848244 19 H 3.920753 4.385744 4.585083 4.100070 4.721897 20 H 2.907157 3.624958 3.326769 2.546123 3.109976 21 C 3.194341 3.996758 2.933615 3.578327 4.611619 22 H 4.294249 5.034906 3.924368 4.668973 5.652055 23 H 3.353485 4.336770 2.355986 3.358222 4.363616 16 17 18 19 20 16 O 0.000000 17 O 2.260943 0.000000 18 C 4.322594 3.318091 0.000000 19 H 5.322623 4.357665 1.125387 0.000000 20 H 4.150364 2.713451 1.124945 1.806091 0.000000 21 C 3.427951 3.314075 1.536308 2.197284 2.187779 22 H 4.198966 4.331322 2.207387 2.335087 2.919402 23 H 2.613262 2.677985 2.174418 2.923147 2.270437 21 22 23 21 C 0.000000 22 H 1.123023 0.000000 23 H 1.128318 1.790279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.346965 1.424814 0.263336 2 6 0 -1.445712 -1.290117 -0.016140 3 6 0 -2.319286 -0.521524 -0.790479 4 6 0 -2.303935 0.864133 -0.627053 5 1 0 -1.140944 2.505393 0.261979 6 1 0 -1.404038 -2.379956 -0.181041 7 1 0 -2.885785 -0.965012 -1.621970 8 1 0 -2.927455 1.508855 -1.262310 9 6 0 0.280902 -0.631091 -1.117923 10 1 0 0.002115 -1.178277 -2.023989 11 6 0 0.352827 0.768299 -1.005122 12 1 0 -0.038756 1.491792 -1.718742 13 6 0 1.361681 -1.182123 -0.244198 14 6 0 1.528917 1.089080 -0.161890 15 8 0 2.238443 2.065901 -0.002183 16 8 0 1.737918 -2.304954 0.049309 17 8 0 2.013019 -0.090112 0.410773 18 6 0 -1.019962 0.685834 1.510164 19 1 0 -1.757057 1.026305 2.289438 20 1 0 -0.000243 0.994032 1.871672 21 6 0 -1.072933 -0.841875 1.356733 22 1 0 -1.793517 -1.299651 2.086378 23 1 0 -0.062561 -1.262734 1.630825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267948 0.8507523 0.6610360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6458064170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.013162 0.010724 -0.006999 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.431583559016E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9991 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 -0.031853560 -0.006962141 -0.002792782 2 6 -0.003132080 0.002792421 0.000749451 3 6 0.005658212 0.003374423 0.000876763 4 6 0.026966438 0.001833210 0.002593376 5 1 -0.001232862 -0.000021846 -0.000227403 6 1 0.002613988 -0.002170534 -0.003251269 7 1 -0.000601966 -0.000493930 0.002134620 8 1 0.001973400 -0.001282939 -0.002125935 9 6 0.002891871 -0.008042963 0.001122896 10 1 -0.002364607 0.002167557 0.003902348 11 6 -0.003361768 0.012520563 0.000932522 12 1 0.000406641 -0.000593645 -0.004629174 13 6 0.006908331 0.008862047 0.007025658 14 6 -0.004891374 -0.002989986 -0.006204994 15 8 0.006843956 0.012293492 0.000995720 16 8 0.003325765 0.003200356 -0.003400465 17 8 -0.012457464 -0.022980132 0.005143782 18 6 -0.002769840 -0.007375046 0.000676049 19 1 -0.000498776 -0.002029029 0.001540209 20 1 -0.000636084 -0.000876803 0.001007691 21 6 0.008151835 0.003986451 -0.006481567 22 1 -0.000562904 0.003905428 -0.000620806 23 1 -0.001377152 0.000883042 0.001033311 ------------------------------------------------------------------- Cartesian Forces: Max 0.031853560 RMS 0.007227372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029095599 RMS 0.003885873 Search for a saddle point. Step number 31 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 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20104 -0.00498 0.00707 0.00841 0.01022 Eigenvalues --- 0.01039 0.01136 0.01413 0.01530 0.01664 Eigenvalues --- 0.01843 0.02187 0.02545 0.02634 0.03473 Eigenvalues --- 0.03916 0.04042 0.04495 0.04525 0.04768 Eigenvalues --- 0.05088 0.05485 0.06344 0.06701 0.06841 Eigenvalues --- 0.07710 0.08802 0.08893 0.09169 0.09321 Eigenvalues --- 0.09503 0.10100 0.11294 0.11973 0.14712 Eigenvalues --- 0.16213 0.17640 0.19169 0.20380 0.24126 Eigenvalues --- 0.26630 0.31330 0.32893 0.33468 0.34188 Eigenvalues --- 0.35054 0.35508 0.35911 0.36658 0.37909 Eigenvalues --- 0.38385 0.39337 0.39961 0.41047 0.41812 Eigenvalues --- 0.44837 0.45330 0.48792 0.53908 0.54920 Eigenvalues --- 0.65652 0.96096 0.97940 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.32300 0.30655 0.30113 0.29891 -0.25667 R13 R1 D51 D41 R9 1 -0.24643 -0.23594 -0.22635 0.22245 0.18173 RFO step: Lambda0=3.064646930D-07 Lambda=-1.10692349D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09347820 RMS(Int)= 0.00710267 Iteration 2 RMS(Cart)= 0.00791044 RMS(Int)= 0.00080426 Iteration 3 RMS(Cart)= 0.00010433 RMS(Int)= 0.00079559 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00079559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68776 -0.02910 0.00000 -0.08337 -0.08281 2.60495 R2 2.07878 -0.00059 0.00000 0.00356 0.00356 2.08234 R3 4.48965 -0.00265 0.00000 -0.07543 -0.07533 4.41433 R4 2.80776 0.00118 0.00000 0.00976 0.00966 2.81742 R5 2.64120 -0.00318 0.00000 -0.00640 -0.00673 2.63448 R6 2.08443 0.00007 0.00000 0.00033 0.00033 2.08476 R7 4.68262 -0.00365 0.00000 -0.04912 -0.04922 4.63340 R8 2.81859 -0.00337 0.00000 -0.00233 -0.00259 2.81600 R9 2.63682 -0.00194 0.00000 0.00182 0.00208 2.63890 R10 2.07782 -0.00003 0.00000 -0.00059 -0.00059 2.07723 R11 2.07697 -0.00085 0.00000 -0.00005 -0.00005 2.07693 R12 2.06844 -0.00060 0.00000 -0.00116 -0.00111 2.06734 R13 2.65652 0.00439 0.00000 0.01564 0.01558 2.67210 R14 2.82520 -0.00075 0.00000 -0.00897 -0.00883 2.81637 R15 2.05801 0.00090 0.00000 0.00861 0.00874 2.06675 R16 2.80109 0.00124 0.00000 0.01245 0.01220 2.81328 R17 2.30551 -0.00437 0.00000 -0.00030 -0.00030 2.30521 R18 2.70285 -0.01448 0.00000 -0.05825 -0.05801 2.64484 R19 2.30137 0.01011 0.00000 0.00929 0.00929 2.31066 R20 2.64075 0.01372 0.00000 0.04553 0.04561 2.68635 R21 2.12667 -0.00023 0.00000 0.00337 0.00337 2.13005 R22 2.12584 -0.00060 0.00000 -0.00520 -0.00520 2.12063 R23 2.90320 -0.01374 0.00000 -0.03705 -0.03739 2.86581 R24 2.12221 -0.00014 0.00000 0.00430 0.00430 2.12650 R25 2.13221 -0.00157 0.00000 -0.00740 -0.00740 2.12481 A1 2.10885 -0.00273 0.00000 -0.00148 -0.00105 2.10780 A2 1.42966 -0.00034 0.00000 0.02502 0.02489 1.45455 A3 2.06843 0.00297 0.00000 0.00757 0.00587 2.07430 A4 1.43857 -0.00147 0.00000 -0.05823 -0.05776 1.38081 A5 2.03575 -0.00027 0.00000 -0.00761 -0.00641 2.02934 A6 2.20548 0.00069 0.00000 0.03704 0.03593 2.24141 A7 2.07616 0.00264 0.00000 0.01067 0.01114 2.08730 A8 1.46204 0.00069 0.00000 -0.01774 -0.01763 1.44441 A9 2.09543 -0.00246 0.00000 0.00657 0.00493 2.10036 A10 1.47202 -0.00192 0.00000 0.00045 0.00065 1.47267 A11 2.00986 0.00041 0.00000 0.00266 0.00287 2.01273 A12 2.19720 0.00103 0.00000 -0.02018 -0.02020 2.17700 A13 2.06500 -0.00016 0.00000 0.00577 0.00407 2.06907 A14 2.11669 -0.00130 0.00000 -0.02788 -0.02708 2.08961 A15 2.08838 0.00147 0.00000 0.01887 0.01957 2.10795 A16 2.06257 0.00099 0.00000 -0.00944 -0.01022 2.05236 A17 2.10865 -0.00170 0.00000 0.00486 0.00517 2.11382 A18 2.10434 0.00079 0.00000 0.00305 0.00347 2.10781 A19 2.18596 -0.00358 0.00000 -0.00357 -0.00358 2.18238 A20 2.07561 0.00278 0.00000 0.01987 0.01991 2.09552 A21 1.85774 0.00164 0.00000 0.00495 0.00398 1.86172 A22 1.04793 -0.00529 0.00000 0.00840 0.00795 1.05589 A23 2.20228 0.00112 0.00000 0.02730 0.02751 2.22979 A24 1.87724 -0.00304 0.00000 -0.00879 -0.01020 1.86704 A25 2.11097 0.00206 0.00000 -0.00369 -0.00326 2.10771 A26 1.19457 -0.00594 0.00000 -0.01625 -0.01669 1.17788 A27 2.35005 0.00198 0.00000 0.00360 0.00274 2.35278 A28 1.89170 0.00320 0.00000 0.02157 0.02021 1.91192 A29 2.03988 -0.00506 0.00000 -0.02079 -0.02163 2.01825 A30 2.36094 -0.00295 0.00000 -0.01166 -0.01376 2.34718 A31 1.90221 -0.00243 0.00000 0.00014 -0.00303 1.89918 A32 2.00563 0.00586 0.00000 0.03191 0.03001 2.03565 A33 1.87427 0.00100 0.00000 0.00349 0.00322 1.87749 A34 1.86132 0.00075 0.00000 -0.00702 -0.00706 1.85426 A35 1.91018 0.00140 0.00000 0.03234 0.03351 1.94369 A36 1.98579 0.00040 0.00000 -0.00534 -0.00858 1.97721 A37 1.86324 0.00022 0.00000 0.01475 0.01427 1.87751 A38 1.92561 -0.00187 0.00000 -0.03523 -0.03439 1.89122 A39 1.91323 -0.00085 0.00000 0.00187 0.00238 1.91562 A40 1.98164 -0.00075 0.00000 -0.00290 -0.00606 1.97558 A41 1.89142 0.00143 0.00000 0.00289 0.00374 1.89516 A42 1.91272 -0.00015 0.00000 0.00718 0.00762 1.92035 A43 1.94184 -0.00263 0.00000 -0.03120 -0.03038 1.91145 A44 1.89207 0.00170 0.00000 0.02591 0.02689 1.91896 A45 1.83869 0.00051 0.00000 -0.00143 -0.00166 1.83703 D1 2.90252 0.00153 0.00000 0.01727 0.01788 2.92040 D2 -0.10742 0.00077 0.00000 0.03017 0.03048 -0.07694 D3 1.57397 0.00271 0.00000 0.07051 0.07070 1.64467 D4 -1.43597 0.00195 0.00000 0.08340 0.08331 -1.35267 D5 -0.64579 0.00140 0.00000 0.01135 0.01205 -0.63373 D6 2.62746 0.00064 0.00000 0.02424 0.02466 2.65212 D7 -1.94731 -0.00233 0.00000 0.04066 0.04049 -1.90683 D8 2.19336 0.00006 0.00000 0.03363 0.03350 2.22686 D9 0.14031 0.00136 0.00000 0.07887 0.07922 0.21954 D10 -1.54148 0.00217 0.00000 0.16928 0.16979 -1.37169 D11 2.73231 0.00082 0.00000 0.13969 0.13977 2.87209 D12 0.58553 0.00059 0.00000 0.11663 0.11712 0.70265 D13 1.21027 0.00143 0.00000 0.16483 0.16531 1.37558 D14 -0.79912 0.00008 0.00000 0.13524 0.13529 -0.66383 D15 -2.94591 -0.00015 0.00000 0.11218 0.11264 -2.83327 D16 2.96834 -0.00041 0.00000 0.10086 0.10110 3.06944 D17 0.95895 -0.00175 0.00000 0.07128 0.07108 1.03003 D18 -1.18784 -0.00199 0.00000 0.04821 0.04843 -1.13941 D19 -3.07585 0.00145 0.00000 0.05971 0.05972 -3.01613 D20 -0.10823 0.00168 0.00000 0.04045 0.04078 -0.06744 D21 -1.67973 -0.00093 0.00000 0.04771 0.04757 -1.63216 D22 1.28790 -0.00069 0.00000 0.02844 0.02864 1.31653 D23 0.55747 -0.00002 0.00000 0.01408 0.01360 0.57107 D24 -2.75809 0.00021 0.00000 -0.00518 -0.00534 -2.76342 D25 1.91261 -0.00296 0.00000 0.03415 0.03338 1.94599 D26 -2.27594 -0.00003 0.00000 0.04812 0.04791 -2.22804 D27 -0.23213 -0.00070 0.00000 0.04659 0.04691 -0.18522 D28 -0.56538 0.00237 0.00000 0.11387 0.11424 -0.45114 D29 1.60149 -0.00049 0.00000 0.07364 0.07387 1.67536 D30 -2.68379 0.00081 0.00000 0.07729 0.07801 -2.60578 D31 3.05018 0.00031 0.00000 0.06778 0.06779 3.11798 D32 -1.06613 -0.00255 0.00000 0.02755 0.02742 -1.03871 D33 0.93178 -0.00125 0.00000 0.03120 0.03156 0.96334 D34 1.27256 0.00197 0.00000 0.07767 0.07720 1.34976 D35 -2.84375 -0.00089 0.00000 0.03744 0.03682 -2.80693 D36 -0.84584 0.00040 0.00000 0.04109 0.04097 -0.80488 D37 0.06140 -0.00142 0.00000 -0.07482 -0.07494 -0.01354 D38 3.07168 -0.00086 0.00000 -0.08754 -0.08736 2.98432 D39 -2.90912 -0.00137 0.00000 -0.05111 -0.05100 -2.96013 D40 0.10115 -0.00080 0.00000 -0.06382 -0.06342 0.03773 D41 -2.00550 -0.00006 0.00000 0.02976 0.02997 -1.97552 D42 1.80193 -0.00233 0.00000 -0.01129 -0.01047 1.79146 D43 0.22496 -0.00202 0.00000 -0.10132 -0.10117 0.12380 D44 -2.46496 -0.00271 0.00000 -0.13241 -0.13216 -2.59712 D45 2.76768 0.00067 0.00000 -0.05916 -0.05957 2.70812 D46 0.07776 -0.00002 0.00000 -0.09024 -0.09056 -0.01280 D47 -0.57585 0.00160 0.00000 0.15760 0.15792 -0.41794 D48 2.62984 -0.00057 0.00000 0.06789 0.06850 2.69834 D49 3.11961 0.00168 0.00000 0.12774 0.12802 -3.03556 D50 0.04211 -0.00049 0.00000 0.03803 0.03860 0.08072 D51 1.87884 0.00299 0.00000 0.01469 0.01485 1.89369 D52 -1.76937 0.00256 0.00000 0.04994 0.04960 -1.71977 D53 2.76714 0.00584 0.00000 0.26263 0.26109 3.02824 D54 -0.17632 0.00190 0.00000 0.11975 0.11870 -0.05762 D55 0.04887 0.00538 0.00000 0.22377 0.22297 0.27184 D56 -2.89460 0.00144 0.00000 0.08089 0.08058 -2.81402 D57 -0.15152 0.00146 0.00000 0.03540 0.03500 -0.11652 D58 3.04118 -0.00050 0.00000 -0.03682 -0.03603 3.00515 D59 0.20051 -0.00162 0.00000 -0.09256 -0.09261 0.10789 D60 -2.78775 -0.00377 0.00000 -0.19844 -0.20147 -2.98923 D61 -0.00197 0.00075 0.00000 -0.15455 -0.15413 -0.15610 D62 -2.14125 0.00144 0.00000 -0.13233 -0.13220 -2.27345 D63 2.12795 0.00128 0.00000 -0.12860 -0.12865 1.99930 D64 2.08902 0.00063 0.00000 -0.19257 -0.19223 1.89680 D65 -0.05026 0.00133 0.00000 -0.17035 -0.17029 -0.22055 D66 -2.06424 0.00117 0.00000 -0.16662 -0.16674 -2.23099 D67 -2.14709 -0.00072 0.00000 -0.19432 -0.19364 -2.34074 D68 1.99681 -0.00002 0.00000 -0.17209 -0.17171 1.82510 D69 -0.01717 -0.00019 0.00000 -0.16836 -0.16816 -0.18533 Item Value Threshold Converged? Maximum Force 0.029096 0.000450 NO RMS Force 0.003886 0.000300 NO Maximum Displacement 0.607663 0.001800 NO RMS Displacement 0.096772 0.001200 NO Predicted change in Energy=-9.634550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132868 5.770950 -2.150650 2 6 0 -4.406992 3.535995 -1.327142 3 6 0 -5.157174 4.554843 -1.912552 4 6 0 -4.495969 5.706113 -2.345498 5 1 0 -2.528567 6.546510 -2.648211 6 1 0 -4.889148 2.573028 -1.087800 7 1 0 -6.204842 4.370220 -2.189317 8 1 0 -5.021253 6.465715 -2.941332 9 6 0 -3.442720 3.043726 -3.169577 10 1 0 -4.366785 2.670566 -3.620869 11 6 0 -2.742614 4.198214 -3.589634 12 1 0 -3.055482 4.938155 -4.331745 13 6 0 -2.420931 2.085941 -2.659909 14 6 0 -1.299096 3.953084 -3.320427 15 8 0 -0.265966 4.556529 -3.572636 16 8 0 -2.444619 0.929935 -2.271128 17 8 0 -1.160386 2.693916 -2.675382 18 6 0 -2.554332 5.177658 -0.911247 19 1 0 -2.743376 5.922928 -0.087018 20 1 0 -1.443484 5.046166 -1.000924 21 6 0 -3.196583 3.860504 -0.520800 22 1 0 -3.487263 3.891486 0.565865 23 1 0 -2.445013 3.028178 -0.602373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701219 0.000000 3 C 2.373484 1.394106 0.000000 4 C 1.378483 2.398829 1.396445 0.000000 5 H 1.101925 3.786411 3.378981 2.160689 0.000000 6 H 3.800115 1.103206 2.163248 3.398914 4.878092 7 H 3.376472 2.161375 1.099223 2.174684 4.296722 8 H 2.161915 3.400910 2.174465 1.099062 2.511162 9 C 2.927794 2.136988 2.608245 2.979387 3.657458 10 H 3.646433 2.451890 2.663374 3.295118 4.398642 11 C 2.167135 2.885752 2.961401 2.626003 2.539013 12 H 2.335961 3.580541 3.227466 2.570981 2.387202 13 C 3.787544 2.797027 3.760458 4.184529 4.461883 14 C 2.834737 3.715665 4.150783 3.774069 2.947768 15 O 3.422862 4.819940 5.165249 4.551959 3.151816 16 O 4.891179 3.396111 4.541640 5.198601 5.629845 17 O 3.692447 3.614871 4.474290 4.506469 4.088415 18 C 1.490912 2.510055 2.857499 2.471092 2.211665 19 H 2.105559 3.162748 3.321243 2.866936 2.644750 20 H 2.168225 3.342067 3.855380 3.400158 2.478304 21 C 2.512027 1.490162 2.502599 2.902448 3.490953 22 H 3.322264 2.134420 3.061241 3.575806 4.277679 23 H 3.223835 2.152332 3.376847 3.796873 4.070762 6 7 8 9 10 6 H 0.000000 7 H 2.484811 0.000000 8 H 4.313472 2.521410 0.000000 9 C 2.578276 3.217113 3.775431 0.000000 10 H 2.588207 2.883854 3.910659 1.093988 0.000000 11 C 3.675325 3.738649 3.279338 1.414016 2.229937 12 H 4.413540 3.851106 2.851482 2.255981 2.714188 13 C 2.966627 4.444926 5.101303 1.490358 2.247572 14 C 4.447207 5.051708 4.506827 2.333412 3.338538 15 O 5.610926 6.100698 5.162973 3.541580 4.513967 16 O 3.174231 5.097208 6.142726 2.504302 2.923410 17 O 4.054466 5.337863 5.404025 2.361280 3.342976 18 C 3.502375 3.951157 3.444711 3.231556 4.112486 19 H 4.102162 4.337316 3.691944 4.275636 5.069657 20 H 4.242235 4.953757 4.310537 3.565076 4.588384 21 C 2.200877 3.477554 3.996939 2.782756 3.520760 22 H 2.537365 3.899416 4.613048 3.830693 4.448926 23 H 2.533101 4.296020 4.891259 2.754306 3.596167 11 12 13 14 15 11 C 0.000000 12 H 1.093676 0.000000 13 C 2.330143 3.366424 0.000000 14 C 1.488726 2.253447 2.276185 0.000000 15 O 2.502491 2.916039 3.403049 1.222747 0.000000 16 O 3.536794 4.548090 1.219862 3.398924 4.426357 17 O 2.366899 3.372170 1.399587 1.421558 2.252638 18 C 2.858062 3.465302 3.554479 2.979823 3.564464 19 H 3.904223 4.368626 4.631005 4.052303 4.489335 20 H 3.017976 3.701968 3.531368 2.568223 2.870538 21 C 3.120558 3.962896 2.885567 3.383333 4.287967 22 H 4.232819 5.026782 3.847424 4.460396 5.286418 23 H 3.222000 4.234254 2.263149 3.091342 3.988303 16 17 18 19 20 16 O 0.000000 17 O 2.219077 0.000000 18 C 4.461442 3.350258 0.000000 19 H 5.457983 4.430801 1.127173 0.000000 20 H 4.422561 2.901212 1.122192 1.814843 0.000000 21 C 3.495330 3.185788 1.516519 2.155727 2.170177 22 H 4.231598 4.165838 2.169437 2.259731 2.822259 23 H 2.680926 2.461577 2.174309 2.955367 2.287833 21 22 23 21 C 0.000000 22 H 1.125298 0.000000 23 H 1.124401 1.787838 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.450044 1.302156 0.095340 2 6 0 -1.286009 -1.393191 0.164472 3 6 0 -2.257715 -0.803983 -0.643087 4 6 0 -2.335830 0.589664 -0.684374 5 1 0 -1.320436 2.387166 -0.046771 6 1 0 -1.129290 -2.484316 0.120312 7 1 0 -2.815403 -1.420149 -1.362541 8 1 0 -2.983746 1.095105 -1.414218 9 6 0 0.311604 -0.717417 -1.083598 10 1 0 0.014748 -1.365130 -1.913751 11 6 0 0.255553 0.695433 -1.096003 12 1 0 -0.178780 1.341693 -1.864006 13 6 0 1.467882 -1.091816 -0.221036 14 6 0 1.363530 1.181963 -0.228835 15 8 0 1.828711 2.282716 0.030126 16 8 0 2.025581 -2.139146 0.062047 17 8 0 2.018192 0.061068 0.350682 18 6 0 -1.073869 0.762218 1.433166 19 1 0 -1.931407 1.004514 2.123412 20 1 0 -0.159299 1.271720 1.837249 21 6 0 -0.867527 -0.740194 1.436891 22 1 0 -1.450789 -1.197701 2.283524 23 1 0 0.209084 -0.979001 1.656341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267467 0.8812933 0.6766225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1068067258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998013 0.034747 -0.007236 -0.052069 Ang= 7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.472399095399E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9990 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 0.020941183 0.002637763 0.003802175 2 6 0.000293338 -0.002316070 0.001774550 3 6 -0.003849108 0.000633787 -0.001508393 4 6 -0.019920585 -0.001343120 -0.001541735 5 1 0.000637317 0.001351269 0.001130538 6 1 0.001280546 -0.001108891 -0.002066424 7 1 -0.001100184 0.001673021 0.000654370 8 1 -0.000693760 -0.000619990 -0.001352725 9 6 0.000741856 0.001717140 -0.003478588 10 1 -0.000479117 0.000380453 0.001807995 11 6 0.002372258 0.001326391 0.004600272 12 1 0.000800031 -0.005180157 -0.003675874 13 6 -0.004037631 -0.002545859 -0.001898694 14 6 0.002747942 -0.001927771 -0.000845480 15 8 -0.005681628 -0.004292588 0.004809029 16 8 -0.002349031 -0.003656983 0.002285663 17 8 0.007241503 0.011777174 -0.008130500 18 6 0.000530549 0.002000886 0.000717580 19 1 0.002493638 0.000716267 0.000129879 20 1 -0.000070361 0.000815424 -0.001407805 21 6 -0.000744182 -0.003078625 0.002229977 22 1 -0.001490786 0.001022144 -0.000182884 23 1 0.000336210 0.000018334 0.002147074 ------------------------------------------------------------------- Cartesian Forces: Max 0.020941183 RMS 0.004543520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020367936 RMS 0.002584936 Search for a saddle point. Step number 32 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 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20112 0.00185 0.00611 0.00823 0.00924 Eigenvalues --- 0.01024 0.01136 0.01438 0.01536 0.01681 Eigenvalues --- 0.01871 0.02185 0.02537 0.02633 0.03478 Eigenvalues --- 0.03918 0.04040 0.04526 0.04541 0.04798 Eigenvalues --- 0.05063 0.05507 0.06340 0.06731 0.06845 Eigenvalues --- 0.07758 0.08805 0.08927 0.09173 0.09296 Eigenvalues --- 0.09517 0.10079 0.11365 0.11998 0.14715 Eigenvalues --- 0.16326 0.17621 0.19231 0.20450 0.24226 Eigenvalues --- 0.26713 0.31394 0.32859 0.33458 0.34205 Eigenvalues --- 0.35093 0.35530 0.35916 0.36717 0.38063 Eigenvalues --- 0.38447 0.39346 0.39983 0.41124 0.41891 Eigenvalues --- 0.45085 0.45339 0.49334 0.53889 0.54983 Eigenvalues --- 0.65817 0.96304 0.97957 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.32506 0.30648 0.30252 0.29579 -0.25527 R13 R1 D51 D41 D45 1 -0.24490 -0.23686 -0.23005 0.22307 0.18225 RFO step: Lambda0=1.088348721D-05 Lambda=-5.72915657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03934663 RMS(Int)= 0.00183712 Iteration 2 RMS(Cart)= 0.00216428 RMS(Int)= 0.00046685 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00046681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60495 0.02037 0.00000 0.04762 0.04766 2.65262 R2 2.08234 0.00079 0.00000 0.00052 0.00052 2.08286 R3 4.41433 0.00360 0.00000 0.11788 0.11790 4.53223 R4 2.81742 0.00036 0.00000 -0.00174 -0.00190 2.81552 R5 2.63448 0.00488 0.00000 0.00200 0.00221 2.63668 R6 2.08476 -0.00004 0.00000 -0.00217 -0.00217 2.08259 R7 4.63340 0.00151 0.00000 -0.01358 -0.01360 4.61980 R8 2.81600 0.00388 0.00000 0.00236 0.00230 2.81830 R9 2.63890 -0.00037 0.00000 -0.00042 -0.00015 2.63875 R10 2.07723 0.00060 0.00000 0.00222 0.00222 2.07945 R11 2.07693 0.00064 0.00000 0.00033 0.00033 2.07725 R12 2.06734 -0.00017 0.00000 -0.00515 -0.00507 2.06227 R13 2.67210 -0.00112 0.00000 -0.00941 -0.00903 2.66307 R14 2.81637 0.00013 0.00000 -0.00507 -0.00496 2.81140 R15 2.06675 -0.00192 0.00000 -0.00732 -0.00741 2.05934 R16 2.81328 -0.00241 0.00000 -0.00502 -0.00492 2.80836 R17 2.30521 0.00424 0.00000 0.00240 0.00240 2.30761 R18 2.64484 0.00790 0.00000 0.02575 0.02546 2.67030 R19 2.31066 -0.00791 0.00000 -0.00663 -0.00663 2.30402 R20 2.68635 -0.00864 0.00000 -0.03178 -0.03209 2.65427 R21 2.13005 0.00015 0.00000 -0.00020 -0.00020 2.12985 R22 2.12063 -0.00005 0.00000 0.00266 0.00266 2.12330 R23 2.86581 0.00554 0.00000 0.00831 0.00806 2.87387 R24 2.12650 0.00024 0.00000 0.00164 0.00164 2.12814 R25 2.12481 0.00006 0.00000 -0.00078 -0.00078 2.12403 A1 2.10780 0.00117 0.00000 -0.00071 -0.00054 2.10726 A2 1.45455 -0.00091 0.00000 0.00214 0.00191 1.45646 A3 2.07430 -0.00094 0.00000 -0.00166 -0.00160 2.07271 A4 1.38081 0.00089 0.00000 0.00763 0.00786 1.38867 A5 2.02934 -0.00032 0.00000 -0.00106 -0.00131 2.02803 A6 2.24141 0.00092 0.00000 -0.00166 -0.00163 2.23978 A7 2.08730 -0.00099 0.00000 0.01528 0.01464 2.10194 A8 1.44441 -0.00081 0.00000 -0.01393 -0.01380 1.43061 A9 2.10036 0.00138 0.00000 0.00231 0.00209 2.10246 A10 1.47267 -0.00008 0.00000 -0.03782 -0.03727 1.43540 A11 2.01273 -0.00033 0.00000 0.00600 0.00521 2.01794 A12 2.17700 0.00034 0.00000 0.00253 0.00232 2.17932 A13 2.06907 -0.00062 0.00000 -0.00572 -0.00576 2.06332 A14 2.08961 0.00168 0.00000 0.02261 0.02260 2.11221 A15 2.10795 -0.00104 0.00000 -0.01384 -0.01396 2.09399 A16 2.05236 -0.00081 0.00000 0.00352 0.00334 2.05569 A17 2.11382 0.00119 0.00000 -0.00208 -0.00208 2.11174 A18 2.10781 -0.00046 0.00000 -0.00382 -0.00380 2.10401 A19 2.18238 0.00360 0.00000 0.02998 0.02865 2.21103 A20 2.09552 -0.00239 0.00000 -0.00069 -0.00103 2.09449 A21 1.86172 -0.00117 0.00000 0.00638 0.00585 1.86757 A22 1.05589 0.00478 0.00000 0.05685 0.05646 1.11235 A23 2.22979 -0.00053 0.00000 -0.03214 -0.03360 2.19619 A24 1.86704 0.00196 0.00000 0.00218 0.00116 1.86820 A25 2.10771 -0.00179 0.00000 -0.00345 -0.00464 2.10307 A26 1.17788 0.00329 0.00000 -0.05607 -0.05676 1.12112 A27 2.35278 -0.00115 0.00000 0.00045 0.00086 2.35364 A28 1.91192 -0.00250 0.00000 -0.01230 -0.01331 1.89860 A29 2.01825 0.00366 0.00000 0.01228 0.01269 2.03094 A30 2.34718 0.00195 0.00000 0.00847 0.00861 2.35579 A31 1.89918 0.00123 0.00000 0.00620 0.00489 1.90407 A32 2.03565 -0.00318 0.00000 -0.01246 -0.01233 2.02332 A33 1.87749 0.00063 0.00000 0.01026 0.00826 1.88575 A34 1.85426 0.00043 0.00000 0.01306 0.01290 1.86717 A35 1.94369 -0.00082 0.00000 -0.02285 -0.02270 1.92099 A36 1.97721 -0.00103 0.00000 -0.00320 -0.00324 1.97398 A37 1.87751 -0.00074 0.00000 -0.02309 -0.02319 1.85432 A38 1.89122 0.00106 0.00000 0.01471 0.01482 1.90604 A39 1.91562 0.00113 0.00000 0.02074 0.02050 1.93611 A40 1.97558 0.00134 0.00000 0.00775 0.00793 1.98352 A41 1.89516 -0.00118 0.00000 -0.01681 -0.01678 1.87839 A42 1.92035 0.00051 0.00000 0.00386 0.00372 1.92407 A43 1.91145 0.00070 0.00000 -0.00511 -0.00510 1.90635 A44 1.91896 -0.00157 0.00000 -0.00324 -0.00341 1.91555 A45 1.83703 0.00012 0.00000 0.01373 0.01379 1.85082 D1 2.92040 -0.00024 0.00000 0.02306 0.02298 2.94338 D2 -0.07694 0.00046 0.00000 0.04189 0.04194 -0.03500 D3 1.64467 -0.00036 0.00000 0.01226 0.01212 1.65679 D4 -1.35267 0.00034 0.00000 0.03109 0.03108 -1.32158 D5 -0.63373 -0.00058 0.00000 0.01342 0.01337 -0.62036 D6 2.65212 0.00011 0.00000 0.03225 0.03233 2.68445 D7 -1.90683 0.00092 0.00000 -0.00037 0.00054 -1.90629 D8 2.22686 -0.00034 0.00000 0.00305 0.00373 2.23059 D9 0.21954 -0.00077 0.00000 -0.00132 -0.00051 0.21902 D10 -1.37169 -0.00143 0.00000 -0.04391 -0.04395 -1.41563 D11 2.87209 -0.00036 0.00000 -0.01198 -0.01201 2.86008 D12 0.70265 -0.00044 0.00000 -0.01914 -0.01899 0.68366 D13 1.37558 -0.00140 0.00000 -0.05303 -0.05294 1.32263 D14 -0.66383 -0.00034 0.00000 -0.02110 -0.02100 -0.68484 D15 -2.83327 -0.00041 0.00000 -0.02827 -0.02799 -2.86126 D16 3.06944 0.00012 0.00000 -0.04419 -0.04397 3.02547 D17 1.03003 0.00119 0.00000 -0.01226 -0.01203 1.01800 D18 -1.13941 0.00111 0.00000 -0.01943 -0.01901 -1.15842 D19 -3.01613 0.00069 0.00000 0.07319 0.07349 -2.94263 D20 -0.06744 0.00066 0.00000 0.08913 0.08948 0.02204 D21 -1.63216 0.00035 0.00000 0.01679 0.01692 -1.61524 D22 1.31653 0.00032 0.00000 0.03272 0.03291 1.34944 D23 0.57107 0.00062 0.00000 0.01161 0.01156 0.58263 D24 -2.76342 0.00059 0.00000 0.02754 0.02754 -2.73588 D25 1.94599 0.00142 0.00000 0.00616 0.00529 1.95128 D26 -2.22804 0.00058 0.00000 0.03231 0.03202 -2.19602 D27 -0.18522 0.00020 0.00000 0.01284 0.01219 -0.17303 D28 -0.45114 -0.00189 0.00000 -0.01764 -0.01773 -0.46887 D29 1.67536 -0.00096 0.00000 -0.03101 -0.03093 1.64443 D30 -2.60578 -0.00120 0.00000 -0.02190 -0.02188 -2.62766 D31 3.11798 -0.00178 0.00000 -0.07905 -0.07918 3.03879 D32 -1.03871 -0.00084 0.00000 -0.09242 -0.09239 -1.13110 D33 0.96334 -0.00108 0.00000 -0.08331 -0.08333 0.88000 D34 1.34976 -0.00161 0.00000 -0.03377 -0.03400 1.31576 D35 -2.80693 -0.00068 0.00000 -0.04714 -0.04720 -2.85413 D36 -0.80488 -0.00092 0.00000 -0.03803 -0.03815 -0.84303 D37 -0.01354 -0.00004 0.00000 -0.01119 -0.01115 -0.02469 D38 2.98432 -0.00059 0.00000 -0.02980 -0.02988 2.95444 D39 -2.96013 -0.00032 0.00000 -0.03148 -0.03115 -2.99128 D40 0.03773 -0.00087 0.00000 -0.05009 -0.04987 -0.01214 D41 -1.97552 0.00163 0.00000 0.04759 0.04878 -1.92675 D42 1.79146 0.00206 0.00000 -0.02451 -0.02420 1.76726 D43 0.12380 -0.00102 0.00000 -0.16135 -0.16101 -0.03721 D44 -2.59712 0.00021 0.00000 -0.07773 -0.07845 -2.67557 D45 2.70812 -0.00203 0.00000 -0.10056 -0.09891 2.60920 D46 -0.01280 -0.00079 0.00000 -0.01694 -0.01636 -0.02916 D47 -0.41794 0.00019 0.00000 -0.00264 -0.00281 -0.42074 D48 2.69834 0.00094 0.00000 0.02023 0.02029 2.71863 D49 -3.03556 -0.00113 0.00000 -0.07139 -0.07112 -3.10668 D50 0.08072 -0.00039 0.00000 -0.04852 -0.04802 0.03270 D51 1.89369 -0.00168 0.00000 0.06102 0.05968 1.95337 D52 -1.71977 -0.00224 0.00000 -0.03297 -0.03310 -1.75288 D53 3.02824 0.00109 0.00000 0.12608 0.12596 -3.12899 D54 -0.05762 0.00118 0.00000 0.07396 0.07408 0.01646 D55 0.27184 0.00195 0.00000 0.21112 0.21174 0.48358 D56 -2.81402 0.00203 0.00000 0.15900 0.15987 -2.65416 D57 -0.11652 0.00103 0.00000 0.09431 0.09417 -0.02235 D58 3.00515 0.00156 0.00000 0.11220 0.11234 3.11749 D59 0.10789 -0.00139 0.00000 -0.10359 -0.10373 0.00416 D60 -2.98923 -0.00148 0.00000 -0.14581 -0.14517 -3.13440 D61 -0.15610 -0.00026 0.00000 0.01296 0.01307 -0.14304 D62 -2.27345 -0.00015 0.00000 0.03291 0.03285 -2.24060 D63 1.99930 0.00019 0.00000 0.02111 0.02108 2.02038 D64 1.89680 0.00035 0.00000 0.03697 0.03714 1.93393 D65 -0.22055 0.00046 0.00000 0.05692 0.05692 -0.16363 D66 -2.23099 0.00080 0.00000 0.04513 0.04515 -2.18584 D67 -2.34074 0.00069 0.00000 0.02928 0.02951 -2.31122 D68 1.82510 0.00080 0.00000 0.04923 0.04930 1.87440 D69 -0.18533 0.00114 0.00000 0.03744 0.03753 -0.14781 Item Value Threshold Converged? Maximum Force 0.020368 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.235347 0.001800 NO RMS Displacement 0.039421 0.001200 NO Predicted change in Energy=-3.742924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122349 5.762320 -2.149705 2 6 0 -4.418522 3.537917 -1.301561 3 6 0 -5.174599 4.549637 -1.894482 4 6 0 -4.510231 5.691233 -2.347480 5 1 0 -2.521942 6.542589 -2.645221 6 1 0 -4.865956 2.550788 -1.101779 7 1 0 -6.231953 4.389557 -2.153811 8 1 0 -5.031434 6.429820 -2.972904 9 6 0 -3.432852 3.045532 -3.196841 10 1 0 -4.385079 2.690309 -3.594369 11 6 0 -2.734111 4.203136 -3.593905 12 1 0 -3.036289 4.891594 -4.382755 13 6 0 -2.419354 2.070746 -2.711087 14 6 0 -1.294669 3.959844 -3.315744 15 8 0 -0.269960 4.607140 -3.448095 16 8 0 -2.458791 0.925446 -2.289307 17 8 0 -1.141404 2.669476 -2.782545 18 6 0 -2.544517 5.177713 -0.907057 19 1 0 -2.687751 5.938463 -0.087895 20 1 0 -1.434722 5.045817 -1.022975 21 6 0 -3.207111 3.871367 -0.498127 22 1 0 -3.521315 3.936928 0.581328 23 1 0 -2.460549 3.032988 -0.553989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710605 0.000000 3 C 2.397388 1.395273 0.000000 4 C 1.403704 2.395647 1.396364 0.000000 5 H 1.102200 3.798749 3.401772 2.183288 0.000000 6 H 3.801611 1.102058 2.172334 3.397161 4.879660 7 H 3.399137 2.177189 1.100397 2.167071 4.317547 8 H 2.183533 3.395902 2.172228 1.099235 2.533306 9 C 2.928113 2.192276 2.644268 2.980251 3.655605 10 H 3.621988 2.444694 2.640087 3.252068 4.383175 11 C 2.160440 2.921403 2.994008 2.631086 2.533389 12 H 2.398351 3.638237 3.298607 2.637096 2.451400 13 C 3.799615 2.852373 3.795145 4.196655 4.473505 14 C 2.819394 3.740777 4.173931 3.778238 2.937068 15 O 3.340118 4.791808 5.145144 4.512927 3.076035 16 O 4.884173 3.411919 4.546016 5.188884 5.628761 17 O 3.726971 3.699595 4.537656 4.546349 4.114091 18 C 1.489909 2.521202 2.878684 2.490493 2.210116 19 H 2.114465 3.198621 3.372982 2.913465 2.632941 20 H 2.151972 3.354764 3.872003 3.410225 2.460499 21 C 2.512090 1.491380 2.506167 2.903471 3.494981 22 H 3.309044 2.123549 3.039473 3.554358 4.266009 23 H 3.230100 2.155801 3.385737 3.805795 4.085869 6 7 8 9 10 6 H 0.000000 7 H 2.520673 0.000000 8 H 4.309916 2.504961 0.000000 9 C 2.586086 3.275558 3.749536 0.000000 10 H 2.542383 2.893717 3.845509 1.091306 0.000000 11 C 3.672289 3.787284 3.259058 1.409236 2.239272 12 H 4.426269 3.928422 2.886940 2.229708 2.699342 13 C 2.967520 4.497039 5.088520 1.487731 2.242348 14 C 4.431836 5.090335 4.492408 2.328504 3.352609 15 O 5.554905 6.104742 5.120508 3.536331 4.542009 16 O 3.137897 5.123980 6.114239 2.503433 2.920361 17 O 4.087951 5.409961 5.413756 2.358769 3.343788 18 C 3.511086 3.971495 3.467024 3.252452 4.098353 19 H 4.153177 4.385030 3.749340 4.311586 5.072159 20 H 4.243200 4.972213 4.319030 3.566421 4.567833 21 C 2.204562 3.487045 3.999794 2.831258 3.516991 22 H 2.561697 3.877295 4.596469 3.882908 4.442589 23 H 2.513677 4.315461 4.898884 2.816061 3.614576 11 12 13 14 15 11 C 0.000000 12 H 1.089757 0.000000 13 C 2.329276 3.336506 0.000000 14 C 1.486122 2.244974 2.280180 0.000000 15 O 2.501304 2.933783 3.405345 1.219237 0.000000 16 O 3.538506 4.521765 1.221132 3.408273 4.437189 17 O 2.355235 3.330025 1.413060 1.404579 2.226413 18 C 2.864420 3.521957 3.594918 2.974407 3.457750 19 H 3.912240 4.434325 4.681070 4.034182 4.348458 20 H 3.001368 3.725175 3.559533 2.540816 2.725861 21 C 3.149229 4.019998 2.959729 3.406498 4.227355 22 H 4.257127 5.078264 3.941694 4.488390 5.220800 23 H 3.268819 4.294805 2.362346 3.137775 3.956323 16 17 18 19 20 16 O 0.000000 17 O 2.240632 0.000000 18 C 4.472106 3.431826 0.000000 19 H 5.479870 4.509835 1.127069 0.000000 20 H 4.430550 2.971384 1.123600 1.800354 0.000000 21 C 3.527997 3.306093 1.520787 2.170463 2.190014 22 H 4.294010 4.311155 2.170017 2.269104 2.856098 23 H 2.730030 2.615100 2.175213 2.951382 2.307326 21 22 23 21 C 0.000000 22 H 1.126164 0.000000 23 H 1.123991 1.797575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.433953 1.306334 0.050454 2 6 0 -1.308488 -1.396207 0.217522 3 6 0 -2.270376 -0.836720 -0.624220 4 6 0 -2.329488 0.554652 -0.726318 5 1 0 -1.306666 2.387141 -0.124182 6 1 0 -1.101632 -2.478254 0.187223 7 1 0 -2.852443 -1.464002 -1.316022 8 1 0 -2.945409 1.032360 -1.501400 9 6 0 0.332747 -0.737848 -1.078234 10 1 0 -0.009268 -1.425950 -1.853147 11 6 0 0.270228 0.669526 -1.114769 12 1 0 -0.102545 1.270247 -1.944073 13 6 0 1.494203 -1.099669 -0.221817 14 6 0 1.366492 1.176769 -0.249050 15 8 0 1.760485 2.281433 0.084154 16 8 0 2.018144 -2.148117 0.120831 17 8 0 2.080571 0.086376 0.274377 18 6 0 -1.075411 0.812989 1.409825 19 1 0 -1.911558 1.117316 2.101583 20 1 0 -0.154030 1.338745 1.780117 21 6 0 -0.900716 -0.696537 1.469879 22 1 0 -1.526650 -1.109148 2.310239 23 1 0 0.165163 -0.945734 1.725138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193511 0.8760658 0.6734995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1976079438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010718 0.002402 -0.000956 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496923343041E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 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 -0.009586527 0.000656580 -0.001325468 2 6 0.000337280 0.001323460 -0.000792234 3 6 0.001445523 -0.001357547 0.000418166 4 6 0.009110478 0.000639212 0.001796815 5 1 -0.000706211 0.000354832 0.000626646 6 1 0.000021207 -0.000044022 -0.000382313 7 1 0.000553161 -0.000594092 0.000614436 8 1 0.000543994 -0.000188767 0.000009642 9 6 0.000348152 -0.000982584 0.000745694 10 1 -0.000639071 0.000657954 -0.000370765 11 6 -0.002070253 0.000110684 0.001088724 12 1 -0.000516506 0.001266323 -0.002034588 13 6 0.000661256 0.000100201 0.000953105 14 6 -0.000768276 0.000062638 -0.000412994 15 8 0.003017245 0.002881463 -0.000685236 16 8 0.000915633 0.002425419 -0.000791089 17 8 -0.000968307 -0.005980612 0.002228091 18 6 -0.000288097 0.001143561 -0.001887448 19 1 0.000191465 -0.000293824 -0.000045952 20 1 -0.000420531 -0.001867491 -0.000338524 21 6 -0.000727985 -0.000248082 0.000279203 22 1 -0.000259012 0.000372868 -0.000275742 23 1 -0.000194619 -0.000438172 0.000581829 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586527 RMS 0.002026517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009354410 RMS 0.001184826 Search for a saddle point. Step number 33 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 12 13 14 22 27 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19994 0.00237 0.00710 0.00837 0.00917 Eigenvalues --- 0.01056 0.01196 0.01434 0.01634 0.01682 Eigenvalues --- 0.01886 0.02185 0.02513 0.02646 0.03490 Eigenvalues --- 0.03912 0.04036 0.04520 0.04530 0.04821 Eigenvalues --- 0.05072 0.05613 0.06351 0.06846 0.06931 Eigenvalues --- 0.07840 0.08773 0.08903 0.09171 0.09340 Eigenvalues --- 0.09504 0.10044 0.11387 0.12010 0.14700 Eigenvalues --- 0.16332 0.17675 0.19347 0.20431 0.24252 Eigenvalues --- 0.26704 0.31376 0.32910 0.33508 0.34166 Eigenvalues --- 0.35112 0.35535 0.35901 0.36794 0.38181 Eigenvalues --- 0.38462 0.39371 0.39992 0.41135 0.41886 Eigenvalues --- 0.45252 0.45496 0.49838 0.53954 0.55209 Eigenvalues --- 0.65925 0.96576 0.97990 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R5 1 0.32268 0.30919 0.30198 0.29875 -0.25280 R13 R1 D41 D51 D45 1 -0.24632 -0.23444 0.22777 -0.22314 0.18134 RFO step: Lambda0=1.974004269D-05 Lambda=-1.29793709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04533625 RMS(Int)= 0.00116442 Iteration 2 RMS(Cart)= 0.00142051 RMS(Int)= 0.00025979 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00025979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65262 -0.00935 0.00000 -0.02205 -0.02189 2.63073 R2 2.08286 -0.00042 0.00000 -0.00040 -0.00040 2.08246 R3 4.53223 -0.00003 0.00000 0.04551 0.04552 4.57774 R4 2.81552 -0.00041 0.00000 -0.00029 -0.00045 2.81507 R5 2.63668 -0.00268 0.00000 -0.00376 -0.00361 2.63308 R6 2.08259 -0.00004 0.00000 0.00052 0.00052 2.08311 R7 4.61980 -0.00083 0.00000 -0.04028 -0.04029 4.57952 R8 2.81830 -0.00220 0.00000 -0.00429 -0.00437 2.81393 R9 2.63875 0.00077 0.00000 0.00099 0.00131 2.64006 R10 2.07945 -0.00059 0.00000 -0.00190 -0.00190 2.07755 R11 2.07725 -0.00039 0.00000 0.00042 0.00042 2.07767 R12 2.06227 0.00044 0.00000 0.00278 0.00277 2.06504 R13 2.66307 0.00002 0.00000 0.00187 0.00186 2.66493 R14 2.81140 0.00029 0.00000 0.00003 0.00002 2.81142 R15 2.05934 0.00247 0.00000 0.00692 0.00690 2.06624 R16 2.80836 0.00256 0.00000 0.00693 0.00695 2.81531 R17 2.30761 -0.00258 0.00000 -0.00173 -0.00173 2.30588 R18 2.67030 -0.00191 0.00000 -0.00626 -0.00628 2.66401 R19 2.30402 0.00414 0.00000 0.00330 0.00330 2.30733 R20 2.65427 0.00421 0.00000 0.01102 0.01101 2.66528 R21 2.12985 -0.00026 0.00000 -0.00146 -0.00146 2.12839 R22 2.12330 -0.00016 0.00000 0.00029 0.00029 2.12359 R23 2.87387 -0.00026 0.00000 0.00356 0.00327 2.87714 R24 2.12814 -0.00017 0.00000 -0.00032 -0.00032 2.12783 R25 2.12403 0.00017 0.00000 0.00036 0.00036 2.12439 A1 2.10726 -0.00003 0.00000 -0.00055 -0.00029 2.10697 A2 1.45646 0.00077 0.00000 -0.00566 -0.00547 1.45099 A3 2.07271 -0.00027 0.00000 0.00921 0.00846 2.08116 A4 1.38867 0.00004 0.00000 0.02671 0.02671 1.41539 A5 2.02803 0.00031 0.00000 -0.00496 -0.00453 2.02350 A6 2.23978 -0.00089 0.00000 -0.03095 -0.03090 2.20888 A7 2.10194 0.00028 0.00000 -0.00157 -0.00131 2.10062 A8 1.43061 0.00021 0.00000 0.01592 0.01607 1.44668 A9 2.10246 -0.00062 0.00000 -0.00963 -0.01028 2.09218 A10 1.43540 -0.00032 0.00000 -0.01530 -0.01532 1.42008 A11 2.01794 0.00032 0.00000 0.00459 0.00481 2.02275 A12 2.17932 0.00029 0.00000 0.01611 0.01615 2.19547 A13 2.06332 0.00070 0.00000 0.00070 0.00035 2.06366 A14 2.11221 -0.00115 0.00000 -0.00668 -0.00652 2.10569 A15 2.09399 0.00048 0.00000 0.00734 0.00750 2.10149 A16 2.05569 0.00061 0.00000 0.00637 0.00604 2.06173 A17 2.11174 -0.00073 0.00000 -0.00369 -0.00353 2.10820 A18 2.10401 0.00010 0.00000 -0.00337 -0.00320 2.10081 A19 2.21103 -0.00142 0.00000 -0.01220 -0.01195 2.19909 A20 2.09449 0.00099 0.00000 0.00834 0.00819 2.10267 A21 1.86757 0.00050 0.00000 0.00038 0.00027 1.86785 A22 1.11235 -0.00136 0.00000 -0.00105 -0.00131 1.11103 A23 2.19619 -0.00015 0.00000 -0.00016 0.00002 2.19621 A24 1.86820 -0.00062 0.00000 -0.00164 -0.00172 1.86648 A25 2.10307 0.00075 0.00000 -0.00189 -0.00200 2.10107 A26 1.12112 -0.00107 0.00000 -0.01493 -0.01515 1.10597 A27 2.35364 0.00023 0.00000 0.00078 0.00080 2.35444 A28 1.89860 0.00148 0.00000 0.00579 0.00575 1.90435 A29 2.03094 -0.00171 0.00000 -0.00657 -0.00655 2.02438 A30 2.35579 -0.00074 0.00000 -0.00381 -0.00382 2.35197 A31 1.90407 -0.00050 0.00000 -0.00093 -0.00094 1.90314 A32 2.02332 0.00123 0.00000 0.00476 0.00475 2.02807 A33 1.88575 -0.00086 0.00000 -0.00277 -0.00284 1.88291 A34 1.86717 -0.00051 0.00000 0.00052 0.00090 1.86806 A35 1.92099 0.00047 0.00000 0.00680 0.00741 1.92840 A36 1.97398 0.00117 0.00000 0.01297 0.01147 1.98545 A37 1.85432 0.00057 0.00000 0.00393 0.00361 1.85793 A38 1.90604 -0.00050 0.00000 -0.00308 -0.00277 1.90327 A39 1.93611 -0.00122 0.00000 -0.02095 -0.02046 1.91566 A40 1.98352 -0.00134 0.00000 -0.00426 -0.00572 1.97780 A41 1.87839 0.00063 0.00000 -0.00194 -0.00146 1.87692 A42 1.92407 -0.00001 0.00000 -0.00049 -0.00009 1.92399 A43 1.90635 0.00003 0.00000 -0.00110 -0.00084 1.90551 A44 1.91555 0.00099 0.00000 0.00589 0.00647 1.92202 A45 1.85082 -0.00024 0.00000 0.00215 0.00193 1.85275 D1 2.94338 0.00024 0.00000 0.01020 0.01020 2.95358 D2 -0.03500 0.00032 0.00000 0.01522 0.01522 -0.01977 D3 1.65679 -0.00032 0.00000 -0.01831 -0.01834 1.63845 D4 -1.32158 -0.00024 0.00000 -0.01329 -0.01332 -1.33490 D5 -0.62036 0.00034 0.00000 0.01894 0.01904 -0.60132 D6 2.68445 0.00042 0.00000 0.02396 0.02406 2.70851 D7 -1.90629 -0.00013 0.00000 -0.01695 -0.01688 -1.92317 D8 2.23059 0.00014 0.00000 -0.01119 -0.01142 2.21917 D9 0.21902 -0.00014 0.00000 -0.02060 -0.02070 0.19832 D10 -1.41563 -0.00007 0.00000 -0.08443 -0.08442 -1.50005 D11 2.86008 -0.00070 0.00000 -0.09279 -0.09298 2.76710 D12 0.68366 -0.00033 0.00000 -0.08009 -0.08028 0.60338 D13 1.32263 -0.00005 0.00000 -0.07523 -0.07517 1.24747 D14 -0.68484 -0.00068 0.00000 -0.08359 -0.08373 -0.76857 D15 -2.86126 -0.00031 0.00000 -0.07089 -0.07103 -2.93229 D16 3.02547 -0.00026 0.00000 -0.06047 -0.06027 2.96520 D17 1.01800 -0.00089 0.00000 -0.06884 -0.06884 0.94917 D18 -1.15842 -0.00052 0.00000 -0.05613 -0.05614 -1.21456 D19 -2.94263 0.00005 0.00000 -0.00234 -0.00222 -2.94485 D20 0.02204 0.00030 0.00000 0.00716 0.00723 0.02927 D21 -1.61524 -0.00028 0.00000 -0.00998 -0.00988 -1.62511 D22 1.34944 -0.00003 0.00000 -0.00048 -0.00043 1.34901 D23 0.58263 0.00004 0.00000 0.01666 0.01661 0.59924 D24 -2.73588 0.00029 0.00000 0.02616 0.02605 -2.70983 D25 1.95128 -0.00044 0.00000 -0.01696 -0.01696 1.93433 D26 -2.19602 -0.00012 0.00000 -0.01870 -0.01861 -2.21463 D27 -0.17303 0.00011 0.00000 -0.02087 -0.02068 -0.19371 D28 -0.46887 0.00025 0.00000 -0.07657 -0.07628 -0.54515 D29 1.64443 -0.00011 0.00000 -0.08203 -0.08195 1.56247 D30 -2.62766 -0.00006 0.00000 -0.08081 -0.08052 -2.70818 D31 3.03879 0.00024 0.00000 -0.05733 -0.05716 2.98164 D32 -1.13110 -0.00013 0.00000 -0.06280 -0.06283 -1.19393 D33 0.88000 -0.00007 0.00000 -0.06158 -0.06140 0.81861 D34 1.31576 0.00025 0.00000 -0.04972 -0.04968 1.26608 D35 -2.85413 -0.00011 0.00000 -0.05518 -0.05535 -2.90948 D36 -0.84303 -0.00006 0.00000 -0.05396 -0.05392 -0.89695 D37 -0.02469 0.00028 0.00000 0.01419 0.01422 -0.01047 D38 2.95444 0.00012 0.00000 0.00915 0.00918 2.96362 D39 -2.99128 0.00021 0.00000 0.00625 0.00627 -2.98501 D40 -0.01214 0.00005 0.00000 0.00121 0.00123 -0.01092 D41 -1.92675 -0.00045 0.00000 -0.01199 -0.01193 -1.93868 D42 1.76726 -0.00084 0.00000 -0.00446 -0.00440 1.76286 D43 -0.03721 -0.00014 0.00000 0.01664 0.01659 -0.02062 D44 -2.67557 -0.00030 0.00000 0.02470 0.02464 -2.65093 D45 2.60920 0.00042 0.00000 0.01259 0.01256 2.62176 D46 -0.02916 0.00026 0.00000 0.02064 0.02061 -0.00855 D47 -0.42074 -0.00021 0.00000 -0.03334 -0.03331 -0.45405 D48 2.71863 -0.00044 0.00000 -0.03407 -0.03406 2.68457 D49 -3.10668 0.00008 0.00000 -0.02285 -0.02288 -3.12956 D50 0.03270 -0.00015 0.00000 -0.02357 -0.02364 0.00906 D51 1.95337 0.00033 0.00000 0.00038 0.00030 1.95367 D52 -1.75288 0.00011 0.00000 -0.00850 -0.00854 -1.76142 D53 -3.12899 -0.00002 0.00000 -0.00283 -0.00279 -3.13177 D54 0.01646 -0.00024 0.00000 -0.01106 -0.01105 0.00541 D55 0.48358 0.00012 0.00000 0.00412 0.00404 0.48762 D56 -2.65416 -0.00011 0.00000 -0.00412 -0.00423 -2.65838 D57 -0.02235 0.00003 0.00000 0.01670 0.01671 -0.00564 D58 3.11749 -0.00015 0.00000 0.01613 0.01613 3.13361 D59 0.00416 0.00012 0.00000 -0.00389 -0.00388 0.00028 D60 -3.13440 -0.00005 0.00000 -0.01035 -0.01040 3.13838 D61 -0.14304 0.00067 0.00000 0.10274 0.10283 -0.04020 D62 -2.24060 0.00073 0.00000 0.10880 0.10901 -2.13159 D63 2.02038 0.00045 0.00000 0.10353 0.10352 2.12390 D64 1.93393 0.00043 0.00000 0.10953 0.10939 2.04332 D65 -0.16363 0.00049 0.00000 0.11559 0.11557 -0.04806 D66 -2.18584 0.00021 0.00000 0.11032 0.11007 -2.07576 D67 -2.31122 0.00012 0.00000 0.10024 0.10041 -2.21081 D68 1.87440 0.00017 0.00000 0.10630 0.10659 1.98099 D69 -0.14781 -0.00011 0.00000 0.10103 0.10110 -0.04671 Item Value Threshold Converged? Maximum Force 0.009354 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.227259 0.001800 NO RMS Displacement 0.045299 0.001200 NO Predicted change in Energy=-7.762832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127834 5.763554 -2.141793 2 6 0 -4.426140 3.528381 -1.318974 3 6 0 -5.174448 4.547563 -1.904437 4 6 0 -4.504941 5.695981 -2.334171 5 1 0 -2.531574 6.559814 -2.615952 6 1 0 -4.878043 2.539566 -1.136847 7 1 0 -6.230170 4.388060 -2.166484 8 1 0 -5.025069 6.445988 -2.947167 9 6 0 -3.422381 3.049482 -3.184402 10 1 0 -4.367771 2.678219 -3.587578 11 6 0 -2.742560 4.212128 -3.602520 12 1 0 -3.062158 4.888708 -4.399786 13 6 0 -2.393301 2.101238 -2.679226 14 6 0 -1.293253 3.984471 -3.343320 15 8 0 -0.277797 4.643951 -3.500606 16 8 0 -2.415256 0.971698 -2.218154 17 8 0 -1.121642 2.700269 -2.785987 18 6 0 -2.530779 5.136565 -0.929550 19 1 0 -2.588006 5.898366 -0.101950 20 1 0 -1.439173 4.925557 -1.092950 21 6 0 -3.239810 3.864919 -0.484299 22 1 0 -3.596115 3.992056 0.576244 23 1 0 -2.517240 3.003826 -0.470399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712679 0.000000 3 C 2.392405 1.393363 0.000000 4 C 1.392121 2.394854 1.397060 0.000000 5 H 1.101990 3.802778 3.397086 2.172507 0.000000 6 H 3.803583 1.102334 2.170046 3.396431 4.884267 7 H 3.393683 2.170678 1.099391 2.171450 4.312558 8 H 2.171139 3.394431 2.171087 1.099458 2.517971 9 C 2.922325 2.171797 2.636721 2.983084 3.665939 10 H 3.625884 2.423375 2.641617 3.270586 4.402551 11 C 2.165429 2.918310 2.984976 2.629927 2.555281 12 H 2.422437 3.633503 3.287083 2.645766 2.501235 13 C 3.773716 2.831865 3.784122 4.183332 4.461168 14 C 2.823914 3.757789 4.177455 3.776584 2.948711 15 O 3.350014 4.817963 5.151140 4.509555 3.087499 16 O 4.845151 3.374731 4.527512 5.167117 5.603464 17 O 3.717998 3.709125 4.540359 4.541491 4.112530 18 C 1.489672 2.516008 2.878595 2.486608 2.206714 19 H 2.114367 3.236775 3.429768 2.949307 2.600173 20 H 2.157286 3.305323 3.841050 3.396044 2.486698 21 C 2.522824 1.489067 2.495119 2.894024 3.508276 22 H 3.277990 2.120327 2.992240 3.492828 4.232818 23 H 3.283669 2.153866 3.391215 3.830444 4.153150 6 7 8 9 10 6 H 0.000000 7 H 2.511041 0.000000 8 H 4.308017 2.509344 0.000000 9 C 2.563484 3.272863 3.763129 0.000000 10 H 2.507126 2.900275 3.877918 1.092771 0.000000 11 C 3.665691 3.775789 3.260286 1.410222 2.234818 12 H 4.411652 3.908272 2.896246 2.233757 2.692689 13 C 2.957196 4.496001 5.086733 1.487742 2.248675 14 C 4.450504 5.091265 4.488034 2.330803 3.349420 15 O 5.583731 6.105417 5.107859 3.539877 4.538673 16 O 3.113319 5.121305 6.108227 2.503023 2.932550 17 O 4.105610 5.415670 5.412313 2.360950 3.343708 18 C 3.506711 3.971871 3.465090 3.199254 4.059940 19 H 4.194856 4.450695 3.786084 4.279467 5.068186 20 H 4.185774 4.939132 4.313755 3.439033 4.455377 21 C 2.205944 3.470689 3.989334 2.826452 3.508688 22 H 2.586068 3.823300 4.525276 3.880862 4.433851 23 H 2.496614 4.310297 4.926669 2.861325 3.639682 11 12 13 14 15 11 C 0.000000 12 H 1.093406 0.000000 13 C 2.330303 3.343305 0.000000 14 C 1.489799 2.250064 2.279844 0.000000 15 O 2.504379 2.936170 3.408139 1.220986 0.000000 16 O 3.538924 4.530008 1.220217 3.406125 4.438340 17 O 2.362164 3.340541 1.409735 1.410406 2.236215 18 C 2.836230 3.519422 3.506205 2.947045 3.453828 19 H 3.888608 4.440228 4.593304 3.980685 4.296683 20 H 2.916459 3.683829 3.376894 2.443584 2.687918 21 C 3.176651 4.051017 2.940213 3.460834 4.298665 22 H 4.270721 5.084287 3.952220 4.546010 5.296877 23 H 3.364661 4.392015 2.389339 3.273145 4.109412 16 17 18 19 20 16 O 0.000000 17 O 2.232449 0.000000 18 C 4.361188 3.371582 0.000000 19 H 5.364720 4.425167 1.126294 0.000000 20 H 4.225142 2.814091 1.123756 1.802291 0.000000 21 C 3.472301 3.337785 1.522516 2.169319 2.176626 22 H 4.280847 4.369934 2.170774 2.260586 2.882713 23 H 2.682273 2.720622 2.181646 2.918754 2.289727 21 22 23 21 C 0.000000 22 H 1.125997 0.000000 23 H 1.124181 1.798897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.388378 1.342667 0.113592 2 6 0 -1.350563 -1.369457 0.153368 3 6 0 -2.297669 -0.735062 -0.647878 4 6 0 -2.312929 0.661681 -0.673468 5 1 0 -1.241156 2.428523 -0.003127 6 1 0 -1.181292 -2.454933 0.062646 7 1 0 -2.906098 -1.311312 -1.359502 8 1 0 -2.925869 1.197394 -1.412469 9 6 0 0.300735 -0.712977 -1.095212 10 1 0 -0.056293 -1.365910 -1.895436 11 6 0 0.281100 0.697073 -1.105069 12 1 0 -0.078045 1.326542 -1.923800 13 6 0 1.443687 -1.126584 -0.237327 14 6 0 1.406626 1.152954 -0.242013 15 8 0 1.838822 2.241374 0.103464 16 8 0 1.920971 -2.196206 0.104785 17 8 0 2.084870 0.024530 0.263843 18 6 0 -0.990064 0.768825 1.429333 19 1 0 -1.748412 1.118689 2.185006 20 1 0 0.000914 1.185670 1.756488 21 6 0 -0.938761 -0.752749 1.444650 22 1 0 -1.634205 -1.138294 2.241883 23 1 0 0.090454 -1.102172 1.731710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206059 0.8819097 0.6757176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6286337561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.014668 -0.002712 0.016281 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503380566543E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 0.002222707 -0.000716906 0.000609458 2 6 0.000141631 -0.000944367 0.000327507 3 6 -0.000734285 0.000782231 -0.000428291 4 6 -0.003039782 -0.000028155 -0.000579748 5 1 0.000051701 0.000093712 -0.000051966 6 1 0.000110861 -0.000088291 0.000049406 7 1 -0.000100339 0.000046415 -0.000274932 8 1 -0.000183382 0.000071058 0.000014509 9 6 -0.000258301 0.000221469 -0.000015522 10 1 0.000275276 -0.000059073 -0.000094122 11 6 0.001108114 -0.000206636 -0.000344243 12 1 0.000207106 -0.000103691 0.000521440 13 6 0.000199274 0.000289857 -0.000503616 14 6 -0.000004612 0.000160735 0.000115150 15 8 -0.000896979 -0.001049640 -0.000060394 16 8 -0.000226547 -0.000857162 0.000231669 17 8 -0.000197369 0.001612345 -0.000202669 18 6 0.001034538 -0.000396444 0.001007373 19 1 0.000331986 0.000006374 0.000123610 20 1 0.000074674 0.000282515 -0.000483538 21 6 -0.000002003 0.000578601 -0.000149156 22 1 -0.000166152 0.000121893 -0.000056371 23 1 0.000051884 0.000183160 0.000244446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039782 RMS 0.000646846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082486 RMS 0.000396340 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19730 0.00190 0.00687 0.00856 0.00938 Eigenvalues --- 0.01025 0.01180 0.01423 0.01659 0.01702 Eigenvalues --- 0.01867 0.02237 0.02472 0.02647 0.03477 Eigenvalues --- 0.03958 0.04023 0.04522 0.04526 0.04789 Eigenvalues --- 0.05063 0.05652 0.06390 0.06846 0.06918 Eigenvalues --- 0.07908 0.08746 0.08872 0.09172 0.09336 Eigenvalues --- 0.09482 0.10042 0.11452 0.12035 0.14758 Eigenvalues --- 0.16331 0.17698 0.19366 0.20393 0.24244 Eigenvalues --- 0.26703 0.31367 0.32968 0.33611 0.34178 Eigenvalues --- 0.35125 0.35571 0.35901 0.36788 0.38175 Eigenvalues --- 0.38466 0.39371 0.39991 0.41163 0.41877 Eigenvalues --- 0.45278 0.45530 0.50091 0.53976 0.55264 Eigenvalues --- 0.65945 0.96645 0.97995 Eigenvectors required to have negative eigenvalues: R7 A26 R3 A22 R5 1 0.31967 0.30286 0.30056 0.30046 -0.25314 R13 R1 D41 D51 D45 1 -0.24702 -0.23633 0.22685 -0.22371 0.18328 RFO step: Lambda0=4.197214267D-06 Lambda=-2.20708794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02375639 RMS(Int)= 0.00033280 Iteration 2 RMS(Cart)= 0.00041242 RMS(Int)= 0.00008995 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63073 0.00308 0.00000 0.00519 0.00516 2.63589 R2 2.08246 0.00012 0.00000 0.00060 0.00060 2.08306 R3 4.57774 0.00011 0.00000 0.01465 0.01464 4.59238 R4 2.81507 0.00044 0.00000 0.00128 0.00125 2.81632 R5 2.63308 0.00120 0.00000 0.00308 0.00309 2.63617 R6 2.08311 0.00004 0.00000 -0.00015 -0.00015 2.08296 R7 4.57952 0.00022 0.00000 -0.00068 -0.00066 4.57885 R8 2.81393 0.00081 0.00000 0.00177 0.00176 2.81569 R9 2.64006 -0.00035 0.00000 -0.00014 -0.00016 2.63990 R10 2.07755 0.00016 0.00000 0.00018 0.00018 2.07773 R11 2.07767 0.00013 0.00000 0.00003 0.00003 2.07770 R12 2.06504 -0.00018 0.00000 -0.00094 -0.00091 2.06413 R13 2.66493 0.00000 0.00000 -0.00139 -0.00131 2.66362 R14 2.81142 -0.00013 0.00000 0.00164 0.00165 2.81307 R15 2.06624 -0.00060 0.00000 -0.00230 -0.00224 2.06399 R16 2.81531 -0.00101 0.00000 -0.00482 -0.00482 2.81049 R17 2.30588 0.00089 0.00000 0.00094 0.00094 2.30681 R18 2.66401 0.00007 0.00000 -0.00195 -0.00195 2.66207 R19 2.30733 -0.00131 0.00000 -0.00130 -0.00130 2.30603 R20 2.66528 -0.00114 0.00000 -0.00172 -0.00172 2.66356 R21 2.12839 0.00008 0.00000 -0.00033 -0.00033 2.12805 R22 2.12359 0.00009 0.00000 0.00062 0.00062 2.12421 R23 2.87714 -0.00006 0.00000 -0.00211 -0.00216 2.87497 R24 2.12783 0.00001 0.00000 0.00037 0.00037 2.12820 R25 2.12439 -0.00010 0.00000 -0.00025 -0.00025 2.12414 A1 2.10697 -0.00021 0.00000 -0.00623 -0.00622 2.10075 A2 1.45099 -0.00027 0.00000 -0.00643 -0.00632 1.44467 A3 2.08116 0.00044 0.00000 0.01280 0.01270 2.09387 A4 1.41539 -0.00001 0.00000 0.00426 0.00428 1.41966 A5 2.02350 -0.00023 0.00000 -0.00236 -0.00232 2.02118 A6 2.20888 0.00017 0.00000 -0.01144 -0.01153 2.19735 A7 2.10062 -0.00011 0.00000 0.00150 0.00151 2.10213 A8 1.44668 -0.00009 0.00000 0.00656 0.00662 1.45330 A9 2.09218 0.00025 0.00000 -0.00343 -0.00353 2.08865 A10 1.42008 0.00010 0.00000 -0.00509 -0.00505 1.41503 A11 2.02275 -0.00011 0.00000 -0.00109 -0.00103 2.02173 A12 2.19547 -0.00013 0.00000 0.00673 0.00663 2.20210 A13 2.06366 -0.00028 0.00000 -0.00319 -0.00329 2.06038 A14 2.10569 0.00029 0.00000 0.00309 0.00313 2.10882 A15 2.10149 -0.00001 0.00000 -0.00010 -0.00003 2.10146 A16 2.06173 -0.00031 0.00000 -0.00079 -0.00092 2.06082 A17 2.10820 0.00029 0.00000 -0.00015 -0.00009 2.10812 A18 2.10081 0.00002 0.00000 0.00086 0.00094 2.10174 A19 2.19909 0.00035 0.00000 0.00116 0.00119 2.20028 A20 2.10267 -0.00026 0.00000 -0.00371 -0.00373 2.09894 A21 1.86785 -0.00014 0.00000 -0.00123 -0.00125 1.86660 A22 1.11103 0.00028 0.00000 -0.00174 -0.00182 1.10922 A23 2.19621 -0.00003 0.00000 0.00157 0.00163 2.19784 A24 1.86648 0.00011 0.00000 0.00157 0.00152 1.86800 A25 2.10107 -0.00008 0.00000 0.00180 0.00175 2.10282 A26 1.10597 0.00022 0.00000 0.00270 0.00263 1.10860 A27 2.35444 -0.00005 0.00000 -0.00150 -0.00149 2.35295 A28 1.90435 -0.00041 0.00000 -0.00114 -0.00115 1.90321 A29 2.02438 0.00046 0.00000 0.00264 0.00264 2.02703 A30 2.35197 0.00024 0.00000 0.00316 0.00316 2.35513 A31 1.90314 0.00016 0.00000 -0.00004 -0.00007 1.90307 A32 2.02807 -0.00040 0.00000 -0.00309 -0.00309 2.02498 A33 1.88291 0.00028 0.00000 0.00090 0.00088 1.88379 A34 1.86806 0.00028 0.00000 0.00641 0.00658 1.87464 A35 1.92840 -0.00017 0.00000 -0.00821 -0.00805 1.92035 A36 1.98545 -0.00065 0.00000 -0.00656 -0.00704 1.97841 A37 1.85793 -0.00015 0.00000 -0.00223 -0.00230 1.85563 A38 1.90327 0.00012 0.00000 0.00022 0.00042 1.90369 A39 1.91566 0.00058 0.00000 0.01055 0.01061 1.92626 A40 1.97780 0.00059 0.00000 0.00585 0.00540 1.98320 A41 1.87692 -0.00018 0.00000 -0.00547 -0.00536 1.87157 A42 1.92399 -0.00009 0.00000 0.00003 0.00020 1.92419 A43 1.90551 -0.00005 0.00000 -0.00012 0.00012 1.90563 A44 1.92202 -0.00038 0.00000 -0.00293 -0.00288 1.91914 A45 1.85275 0.00009 0.00000 0.00237 0.00230 1.85505 D1 2.95358 -0.00008 0.00000 -0.00842 -0.00831 2.94527 D2 -0.01977 -0.00006 0.00000 -0.00801 -0.00797 -0.02774 D3 1.63845 0.00004 0.00000 -0.01110 -0.01112 1.62733 D4 -1.33490 0.00006 0.00000 -0.01070 -0.01078 -1.34568 D5 -0.60132 -0.00012 0.00000 0.00270 0.00285 -0.59848 D6 2.70851 -0.00011 0.00000 0.00310 0.00319 2.71170 D7 -1.92317 -0.00016 0.00000 -0.01327 -0.01326 -1.93643 D8 2.21917 -0.00002 0.00000 -0.00744 -0.00739 2.21178 D9 0.19832 0.00024 0.00000 -0.00554 -0.00555 0.19278 D10 -1.50005 -0.00001 0.00000 -0.04253 -0.04254 -1.54259 D11 2.76710 0.00010 0.00000 -0.03923 -0.03930 2.72781 D12 0.60338 -0.00006 0.00000 -0.04186 -0.04183 0.56155 D13 1.24747 -0.00005 0.00000 -0.03305 -0.03299 1.21448 D14 -0.76857 0.00006 0.00000 -0.02975 -0.02974 -0.79831 D15 -2.93229 -0.00010 0.00000 -0.03239 -0.03227 -2.96457 D16 2.96520 -0.00014 0.00000 -0.03599 -0.03587 2.92933 D17 0.94917 -0.00003 0.00000 -0.03268 -0.03262 0.91654 D18 -1.21456 -0.00019 0.00000 -0.03532 -0.03515 -1.24971 D19 -2.94485 -0.00010 0.00000 -0.00987 -0.00999 -2.95484 D20 0.02927 -0.00013 0.00000 -0.01122 -0.01127 0.01800 D21 -1.62511 -0.00001 0.00000 -0.01218 -0.01220 -1.63732 D22 1.34901 -0.00004 0.00000 -0.01353 -0.01348 1.33552 D23 0.59924 -0.00015 0.00000 -0.00103 -0.00118 0.59806 D24 -2.70983 -0.00018 0.00000 -0.00238 -0.00246 -2.71229 D25 1.93433 0.00023 0.00000 -0.01099 -0.01102 1.92331 D26 -2.21463 0.00011 0.00000 -0.00989 -0.00995 -2.22458 D27 -0.19371 0.00003 0.00000 -0.01373 -0.01375 -0.20746 D28 -0.54515 -0.00019 0.00000 -0.03865 -0.03877 -0.58392 D29 1.56247 -0.00002 0.00000 -0.03891 -0.03896 1.52351 D30 -2.70818 -0.00006 0.00000 -0.03912 -0.03911 -2.74729 D31 2.98164 -0.00024 0.00000 -0.03081 -0.03095 2.95068 D32 -1.19393 -0.00006 0.00000 -0.03107 -0.03115 -1.22507 D33 0.81861 -0.00011 0.00000 -0.03128 -0.03129 0.78731 D34 1.26608 -0.00021 0.00000 -0.02698 -0.02715 1.23893 D35 -2.90948 -0.00004 0.00000 -0.02724 -0.02734 -2.93682 D36 -0.89695 -0.00008 0.00000 -0.02745 -0.02749 -0.92444 D37 -0.01047 0.00000 0.00000 0.01509 0.01509 0.00462 D38 2.96362 0.00001 0.00000 0.01459 0.01465 2.97827 D39 -2.98501 0.00000 0.00000 0.01612 0.01605 -2.96896 D40 -0.01092 0.00001 0.00000 0.01562 0.01561 0.00469 D41 -1.93868 0.00005 0.00000 -0.00819 -0.00813 -1.94681 D42 1.76286 0.00021 0.00000 0.00090 0.00093 1.76379 D43 -0.02062 0.00016 0.00000 0.02905 0.02905 0.00842 D44 -2.65093 0.00019 0.00000 0.01879 0.01879 -2.63215 D45 2.62176 -0.00004 0.00000 0.02016 0.02016 2.64192 D46 -0.00855 -0.00002 0.00000 0.00991 0.00990 0.00135 D47 -0.45405 0.00004 0.00000 -0.00798 -0.00795 -0.46200 D48 2.68457 0.00012 0.00000 -0.00804 -0.00799 2.67658 D49 -3.12956 0.00003 0.00000 -0.00131 -0.00132 -3.13088 D50 0.00906 0.00010 0.00000 -0.00136 -0.00136 0.00770 D51 1.95367 -0.00011 0.00000 -0.00904 -0.00911 1.94456 D52 -1.76142 -0.00009 0.00000 0.00240 0.00233 -1.75909 D53 -3.13177 -0.00020 0.00000 -0.02294 -0.02293 3.12848 D54 0.00541 -0.00008 0.00000 -0.01539 -0.01538 -0.00998 D55 0.48762 -0.00019 0.00000 -0.03244 -0.03248 0.45514 D56 -2.65838 -0.00007 0.00000 -0.02490 -0.02493 -2.68331 D57 -0.00564 -0.00015 0.00000 -0.00832 -0.00831 -0.01395 D58 3.13361 -0.00009 0.00000 -0.00837 -0.00835 3.12527 D59 0.00028 0.00014 0.00000 0.01452 0.01451 0.01479 D60 3.13838 0.00025 0.00000 0.02051 0.02047 -3.12433 D61 -0.04020 0.00007 0.00000 0.05619 0.05614 0.01593 D62 -2.13159 -0.00004 0.00000 0.05941 0.05935 -2.07223 D63 2.12390 0.00010 0.00000 0.05827 0.05814 2.18204 D64 2.04332 0.00009 0.00000 0.06025 0.06024 2.10355 D65 -0.04806 -0.00002 0.00000 0.06346 0.06345 0.01539 D66 -2.07576 0.00012 0.00000 0.06232 0.06224 -2.01353 D67 -2.21081 0.00031 0.00000 0.06363 0.06371 -2.14710 D68 1.98099 0.00020 0.00000 0.06684 0.06692 2.04792 D69 -0.04671 0.00034 0.00000 0.06570 0.06571 0.01900 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.113896 0.001800 NO RMS Displacement 0.023742 0.001200 NO Predicted change in Energy=-1.154128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129425 5.761079 -2.128587 2 6 0 -4.431658 3.525107 -1.324963 3 6 0 -5.180076 4.544527 -1.913755 4 6 0 -4.508905 5.698491 -2.325387 5 1 0 -2.535222 6.561557 -2.598951 6 1 0 -4.880646 2.534431 -1.146266 7 1 0 -6.231164 4.382668 -2.192844 8 1 0 -5.026327 6.458188 -2.928692 9 6 0 -3.416424 3.049478 -3.182325 10 1 0 -4.354134 2.663479 -3.588286 11 6 0 -2.744700 4.213325 -3.607781 12 1 0 -3.075415 4.891721 -4.397306 13 6 0 -2.379341 2.113023 -2.669018 14 6 0 -1.294748 3.994822 -3.359190 15 8 0 -0.280703 4.648493 -3.542358 16 8 0 -2.394262 0.986697 -2.198582 17 8 0 -1.114034 2.721973 -2.781375 18 6 0 -2.518243 5.117500 -0.931361 19 1 0 -2.527735 5.876212 -0.099252 20 1 0 -1.437575 4.881060 -1.130916 21 6 0 -3.257743 3.869005 -0.474229 22 1 0 -3.639860 4.027872 0.573176 23 1 0 -2.547121 2.999651 -0.422059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709464 0.000000 3 C 2.394018 1.394999 0.000000 4 C 1.394853 2.393828 1.396976 0.000000 5 H 1.102309 3.799940 3.396051 2.171439 0.000000 6 H 3.800394 1.102253 2.172368 3.397027 4.881501 7 H 3.394839 2.174131 1.099488 2.171435 4.309579 8 H 2.173561 3.395370 2.171597 1.099473 2.514959 9 C 2.923271 2.169496 2.637216 2.990840 3.667634 10 H 3.636724 2.423024 2.650392 3.290922 4.413869 11 C 2.175217 2.920741 2.985042 2.638687 2.564334 12 H 2.430183 3.625786 3.273862 2.645491 2.512816 13 C 3.763377 2.830631 3.785070 4.184341 4.451816 14 C 2.828442 3.768145 4.181774 3.781804 2.950401 15 O 3.369244 4.838312 5.164011 4.523406 3.103657 16 O 4.831158 3.370121 4.527697 5.166119 5.590995 17 O 3.704605 3.711172 4.539512 4.537922 4.098226 18 C 1.490331 2.520278 2.894608 2.498719 2.206002 19 H 2.119785 3.264198 3.478609 2.985348 2.591959 20 H 2.152240 3.292537 3.838282 3.395295 2.486771 21 C 2.516606 1.489997 2.494780 2.887769 3.505184 22 H 3.250242 2.117227 2.970526 3.456569 4.207395 23 H 3.298000 2.154720 3.397683 3.841222 4.174468 6 7 8 9 10 6 H 0.000000 7 H 2.516983 0.000000 8 H 4.312091 2.510157 0.000000 9 C 2.560226 3.267908 3.778282 0.000000 10 H 2.501466 2.902776 3.909824 1.092291 0.000000 11 C 3.666062 3.766451 3.272062 1.409527 2.234431 12 H 4.402833 3.882981 2.901156 2.233008 2.693455 13 C 2.958528 4.496062 5.094548 1.488615 2.246745 14 C 4.459646 5.087139 4.492013 2.329478 3.344369 15 O 5.600892 6.107359 5.115909 3.538251 4.531581 16 O 3.112066 5.123911 6.115393 2.503523 2.929842 17 O 4.110490 5.411959 5.411750 2.359878 3.339578 18 C 3.507048 3.989624 3.475235 3.185951 4.056103 19 H 4.218997 4.508790 3.819344 4.276159 5.082397 20 H 4.166731 4.935036 4.312594 3.388040 4.411650 21 C 2.206023 3.472566 3.981977 2.833829 3.514644 22 H 2.593530 3.806783 4.482388 3.887282 4.437288 23 H 2.487216 4.315157 4.938739 2.894346 3.661052 11 12 13 14 15 11 C 0.000000 12 H 1.092219 0.000000 13 C 2.329385 3.345543 0.000000 14 C 1.487247 2.247862 2.279001 0.000000 15 O 2.502985 2.932662 3.405233 1.220296 0.000000 16 O 3.538330 4.532942 1.220714 3.406575 4.436396 17 O 2.359269 3.341564 1.408704 1.409493 2.232714 18 C 2.834085 3.517697 3.473562 2.941377 3.470425 19 H 3.888707 4.443248 4.559311 3.960692 4.290853 20 H 2.879116 3.654031 3.303742 2.402296 2.684677 21 C 3.193887 4.058290 2.944854 3.491730 4.345547 22 H 4.279732 5.076468 3.970816 4.578662 5.348525 23 H 3.414801 4.434142 2.421381 3.344480 4.194234 16 17 18 19 20 16 O 0.000000 17 O 2.233790 0.000000 18 C 4.322586 3.336601 0.000000 19 H 5.322815 4.375107 1.126117 0.000000 20 H 4.149846 2.736851 1.124086 1.800863 0.000000 21 C 3.467952 3.351730 1.521371 2.168502 2.183690 22 H 4.299174 4.397520 2.170011 2.259500 2.912373 23 H 2.689123 2.774386 2.178419 2.894682 2.296361 21 22 23 21 C 0.000000 22 H 1.126193 0.000000 23 H 1.124047 1.800502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.365832 1.357332 0.145201 2 6 0 -1.377246 -1.352035 0.125269 3 6 0 -2.310910 -0.686037 -0.668922 4 6 0 -2.306763 0.710876 -0.656272 5 1 0 -1.202538 2.443090 0.047483 6 1 0 -1.224925 -2.438260 0.016301 7 1 0 -2.920004 -1.234071 -1.402091 8 1 0 -2.915849 1.275950 -1.376374 9 6 0 0.290532 -0.703686 -1.101464 10 1 0 -0.064387 -1.345079 -1.911246 11 6 0 0.294306 0.705835 -1.100216 12 1 0 -0.064595 1.348372 -1.907234 13 6 0 1.421965 -1.141418 -0.238779 14 6 0 1.427703 1.137575 -0.239452 15 8 0 1.892261 2.214315 0.098100 16 8 0 1.878528 -2.222060 0.098719 17 8 0 2.077280 -0.003901 0.272165 18 6 0 -0.953594 0.753563 1.443896 19 1 0 -1.668532 1.125561 2.230421 20 1 0 0.063705 1.130589 1.738043 21 6 0 -0.972199 -0.767666 1.434675 22 1 0 -1.707698 -1.133458 2.205095 23 1 0 0.032497 -1.165552 1.744118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204427 0.8806143 0.6754698 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5668381232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.005515 -0.000118 0.008687 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503998145414E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 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 -0.000621610 0.000440996 -0.000178160 2 6 -0.000543291 0.000645435 -0.000102283 3 6 0.000669544 -0.000512087 0.000382752 4 6 0.001171177 -0.000324177 0.000322730 5 1 0.000026497 -0.000008596 0.000019036 6 1 0.000079539 -0.000025756 -0.000092762 7 1 0.000059989 -0.000025157 0.000098716 8 1 0.000083286 -0.000065287 -0.000054388 9 6 0.000086004 -0.000402467 0.000002846 10 1 -0.000337094 0.000132107 -0.000010361 11 6 -0.000510921 0.000213322 -0.000189246 12 1 -0.000034647 0.000331878 0.000017317 13 6 -0.000509866 -0.000565077 0.000310296 14 6 0.000166608 -0.000083290 -0.000126831 15 8 0.000455886 0.000484375 -0.000183107 16 8 0.000021964 0.000256421 -0.000142265 17 8 0.000597617 -0.000319980 0.000269650 18 6 -0.000991108 0.000794599 -0.000883617 19 1 0.000092657 0.000121164 -0.000111620 20 1 -0.000121741 -0.000318886 0.000504409 21 6 0.000183321 -0.000710221 0.000139475 22 1 0.000029591 0.000030780 0.000045379 23 1 -0.000053404 -0.000090095 -0.000037964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171177 RMS 0.000376254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230938 RMS 0.000229365 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 21 22 23 24 26 27 28 29 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19318 0.00201 0.00701 0.00888 0.00969 Eigenvalues --- 0.01023 0.01169 0.01413 0.01657 0.01705 Eigenvalues --- 0.01872 0.02247 0.02621 0.02686 0.03505 Eigenvalues --- 0.03942 0.04034 0.04523 0.04529 0.04785 Eigenvalues --- 0.05047 0.05714 0.06466 0.06861 0.06927 Eigenvalues --- 0.07903 0.08739 0.08877 0.09177 0.09328 Eigenvalues --- 0.09473 0.10040 0.11499 0.11969 0.14806 Eigenvalues --- 0.16337 0.17722 0.19333 0.20405 0.24273 Eigenvalues --- 0.26713 0.31386 0.33010 0.33674 0.34230 Eigenvalues --- 0.35130 0.35596 0.35906 0.36821 0.38192 Eigenvalues --- 0.38474 0.39382 0.39995 0.41219 0.41875 Eigenvalues --- 0.45301 0.45545 0.50139 0.53963 0.55424 Eigenvalues --- 0.65972 0.96693 0.97999 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R5 1 0.31739 0.30357 0.30157 0.30156 -0.25183 R13 R1 D41 D51 R9 1 -0.24835 -0.23696 0.22663 -0.22461 0.18265 RFO step: Lambda0=2.855560224D-06 Lambda=-4.48774083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643370 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00123 0.00000 -0.00095 -0.00096 2.63493 R2 2.08306 0.00000 0.00000 -0.00016 -0.00016 2.08290 R3 4.59238 0.00000 0.00000 -0.01067 -0.01067 4.58171 R4 2.81632 -0.00043 0.00000 -0.00150 -0.00150 2.81482 R5 2.63617 -0.00091 0.00000 -0.00128 -0.00129 2.63488 R6 2.08296 -0.00002 0.00000 0.00001 0.00001 2.08297 R7 4.57885 0.00003 0.00000 -0.00019 -0.00019 4.57866 R8 2.81569 -0.00028 0.00000 -0.00036 -0.00036 2.81533 R9 2.63990 0.00011 0.00000 -0.00045 -0.00046 2.63944 R10 2.07773 -0.00008 0.00000 0.00001 0.00001 2.07774 R11 2.07770 -0.00005 0.00000 0.00006 0.00006 2.07777 R12 2.06413 0.00017 0.00000 0.00063 0.00064 2.06477 R13 2.66362 0.00036 0.00000 0.00127 0.00128 2.66490 R14 2.81307 0.00018 0.00000 -0.00070 -0.00070 2.81237 R15 2.06399 0.00016 0.00000 0.00053 0.00054 2.06453 R16 2.81049 0.00062 0.00000 0.00171 0.00171 2.81219 R17 2.30681 -0.00029 0.00000 -0.00031 -0.00031 2.30650 R18 2.66207 0.00065 0.00000 0.00202 0.00202 2.66409 R19 2.30603 0.00067 0.00000 0.00051 0.00051 2.30654 R20 2.66356 0.00061 0.00000 0.00052 0.00052 2.66408 R21 2.12805 0.00000 0.00000 0.00011 0.00011 2.12817 R22 2.12421 -0.00014 0.00000 0.00000 0.00000 2.12422 R23 2.87497 0.00041 0.00000 0.00129 0.00129 2.87627 R24 2.12820 0.00004 0.00000 -0.00005 -0.00005 2.12815 R25 2.12414 0.00003 0.00000 -0.00002 -0.00002 2.12412 A1 2.10075 0.00026 0.00000 0.00269 0.00268 2.10343 A2 1.44467 0.00002 0.00000 0.00246 0.00247 1.44714 A3 2.09387 -0.00043 0.00000 -0.00511 -0.00511 2.08875 A4 1.41966 -0.00007 0.00000 -0.00246 -0.00246 1.41721 A5 2.02118 0.00016 0.00000 0.00106 0.00106 2.02224 A6 2.19735 0.00020 0.00000 0.00479 0.00478 2.20213 A7 2.10213 0.00013 0.00000 0.00097 0.00096 2.10309 A8 1.45330 -0.00012 0.00000 -0.00470 -0.00470 1.44860 A9 2.08865 -0.00019 0.00000 -0.00008 -0.00008 2.08856 A10 1.41503 -0.00007 0.00000 0.00127 0.00128 1.41631 A11 2.02173 0.00004 0.00000 0.00037 0.00037 2.02210 A12 2.20210 0.00030 0.00000 0.00099 0.00097 2.20307 A13 2.06038 0.00027 0.00000 0.00121 0.00121 2.06158 A14 2.10882 -0.00020 0.00000 -0.00094 -0.00094 2.10788 A15 2.10146 -0.00008 0.00000 -0.00040 -0.00040 2.10106 A16 2.06082 0.00022 0.00000 0.00095 0.00094 2.06176 A17 2.10812 -0.00016 0.00000 -0.00034 -0.00033 2.10779 A18 2.10174 -0.00006 0.00000 -0.00062 -0.00061 2.10113 A19 2.20028 -0.00009 0.00000 -0.00156 -0.00156 2.19872 A20 2.09894 0.00002 0.00000 0.00230 0.00230 2.10124 A21 1.86660 0.00011 0.00000 0.00062 0.00062 1.86722 A22 1.10922 0.00017 0.00000 0.00013 0.00012 1.10933 A23 2.19784 0.00017 0.00000 0.00069 0.00070 2.19853 A24 1.86800 0.00000 0.00000 -0.00061 -0.00061 1.86739 A25 2.10282 -0.00016 0.00000 -0.00117 -0.00118 2.10164 A26 1.10860 0.00019 0.00000 0.00086 0.00085 1.10945 A27 2.35295 -0.00001 0.00000 0.00052 0.00052 2.35347 A28 1.90321 0.00005 0.00000 0.00007 0.00007 1.90327 A29 2.02703 -0.00004 0.00000 -0.00059 -0.00059 2.02644 A30 2.35513 -0.00017 0.00000 -0.00162 -0.00162 2.35351 A31 1.90307 -0.00007 0.00000 0.00017 0.00017 1.90324 A32 2.02498 0.00024 0.00000 0.00145 0.00145 2.02642 A33 1.88379 -0.00009 0.00000 -0.00029 -0.00029 1.88350 A34 1.87464 -0.00021 0.00000 -0.00146 -0.00146 1.87319 A35 1.92035 0.00025 0.00000 0.00428 0.00430 1.92465 A36 1.97841 0.00041 0.00000 0.00335 0.00332 1.98173 A37 1.85563 0.00001 0.00000 -0.00161 -0.00161 1.85402 A38 1.90369 0.00008 0.00000 0.00254 0.00256 1.90624 A39 1.92626 -0.00055 0.00000 -0.00725 -0.00725 1.91901 A40 1.98320 -0.00037 0.00000 -0.00210 -0.00213 1.98107 A41 1.87157 0.00005 0.00000 0.00136 0.00137 1.87294 A42 1.92419 0.00014 0.00000 -0.00008 -0.00006 1.92412 A43 1.90563 0.00006 0.00000 -0.00042 -0.00040 1.90524 A44 1.91914 0.00018 0.00000 0.00121 0.00121 1.92035 A45 1.85505 -0.00005 0.00000 0.00015 0.00015 1.85520 D1 2.94527 0.00000 0.00000 0.00258 0.00259 2.94786 D2 -0.02774 0.00000 0.00000 0.00268 0.00269 -0.02505 D3 1.62733 0.00014 0.00000 0.00471 0.00470 1.63203 D4 -1.34568 0.00014 0.00000 0.00481 0.00480 -1.34088 D5 -0.59848 0.00001 0.00000 -0.00108 -0.00107 -0.59955 D6 2.71170 0.00001 0.00000 -0.00098 -0.00097 2.71073 D7 -1.93643 0.00026 0.00000 0.00628 0.00628 -1.93015 D8 2.21178 -0.00003 0.00000 0.00352 0.00353 2.21531 D9 0.19278 -0.00021 0.00000 0.00314 0.00315 0.19592 D10 -1.54259 -0.00016 0.00000 0.00670 0.00670 -1.53590 D11 2.72781 -0.00018 0.00000 0.00719 0.00718 2.73499 D12 0.56155 0.00005 0.00000 0.01096 0.01096 0.57251 D13 1.21448 -0.00011 0.00000 0.00364 0.00365 1.21812 D14 -0.79831 -0.00013 0.00000 0.00413 0.00413 -0.79418 D15 -2.96457 0.00009 0.00000 0.00790 0.00791 -2.95666 D16 2.92933 0.00003 0.00000 0.00396 0.00397 2.93330 D17 0.91654 0.00001 0.00000 0.00445 0.00446 0.92100 D18 -1.24971 0.00024 0.00000 0.00822 0.00824 -1.24148 D19 -2.95484 0.00010 0.00000 0.00564 0.00563 -2.94921 D20 0.01800 0.00010 0.00000 0.00471 0.00471 0.02271 D21 -1.63732 -0.00009 0.00000 0.00389 0.00389 -1.63343 D22 1.33552 -0.00009 0.00000 0.00296 0.00296 1.33849 D23 0.59806 0.00013 0.00000 0.00207 0.00206 0.60012 D24 -2.71229 0.00013 0.00000 0.00115 0.00114 -2.71115 D25 1.92331 -0.00013 0.00000 0.00509 0.00509 1.92840 D26 -2.22458 0.00005 0.00000 0.00702 0.00701 -2.21757 D27 -0.20746 0.00011 0.00000 0.00859 0.00859 -0.19887 D28 -0.58392 0.00010 0.00000 0.00848 0.00846 -0.57545 D29 1.52351 -0.00002 0.00000 0.00760 0.00759 1.53110 D30 -2.74729 0.00002 0.00000 0.00850 0.00850 -2.73879 D31 2.95068 0.00010 0.00000 0.00493 0.00491 2.95559 D32 -1.22507 -0.00002 0.00000 0.00405 0.00404 -1.22104 D33 0.78731 0.00002 0.00000 0.00495 0.00494 0.79226 D34 1.23893 -0.00001 0.00000 0.00230 0.00228 1.24121 D35 -2.93682 -0.00013 0.00000 0.00142 0.00141 -2.93542 D36 -0.92444 -0.00009 0.00000 0.00232 0.00231 -0.92213 D37 0.00462 0.00000 0.00000 -0.00427 -0.00427 0.00035 D38 2.97827 -0.00001 0.00000 -0.00434 -0.00434 2.97393 D39 -2.96896 0.00001 0.00000 -0.00329 -0.00330 -2.97226 D40 0.00469 0.00000 0.00000 -0.00336 -0.00336 0.00133 D41 -1.94681 0.00019 0.00000 0.00098 0.00099 -1.94583 D42 1.76379 0.00008 0.00000 -0.00235 -0.00234 1.76145 D43 0.00842 -0.00006 0.00000 -0.00680 -0.00680 0.00162 D44 -2.63215 -0.00003 0.00000 -0.00419 -0.00419 -2.63634 D45 2.64192 0.00003 0.00000 -0.00327 -0.00327 2.63866 D46 0.00135 0.00006 0.00000 -0.00065 -0.00065 0.00070 D47 -0.46200 0.00004 0.00000 0.00324 0.00325 -0.45875 D48 2.67658 -0.00001 0.00000 0.00358 0.00358 2.68016 D49 -3.13088 0.00000 0.00000 0.00126 0.00126 -3.12962 D50 0.00770 -0.00005 0.00000 0.00159 0.00159 0.00929 D51 1.94456 -0.00023 0.00000 0.00034 0.00033 1.94489 D52 -1.75909 -0.00021 0.00000 -0.00235 -0.00236 -1.76144 D53 3.12848 0.00002 0.00000 -0.00040 -0.00039 3.12809 D54 -0.00998 -0.00006 0.00000 -0.00050 -0.00050 -0.01048 D55 0.45514 -0.00007 0.00000 0.00142 0.00141 0.45656 D56 -2.68331 -0.00014 0.00000 0.00131 0.00131 -2.68201 D57 -0.01395 0.00002 0.00000 -0.00190 -0.00190 -0.01585 D58 3.12527 -0.00002 0.00000 -0.00164 -0.00164 3.12363 D59 0.01479 0.00002 0.00000 0.00150 0.00149 0.01629 D60 -3.12433 -0.00003 0.00000 0.00142 0.00142 -3.12291 D61 0.01593 -0.00011 0.00000 -0.01404 -0.01404 0.00189 D62 -2.07223 0.00003 0.00000 -0.01411 -0.01413 -2.08636 D63 2.18204 -0.00005 0.00000 -0.01474 -0.01476 2.16728 D64 2.10355 -0.00005 0.00000 -0.01197 -0.01196 2.09159 D65 0.01539 0.00008 0.00000 -0.01204 -0.01204 0.00334 D66 -2.01353 0.00000 0.00000 -0.01267 -0.01268 -2.02621 D67 -2.14710 -0.00032 0.00000 -0.01656 -0.01655 -2.16365 D68 2.04792 -0.00018 0.00000 -0.01664 -0.01663 2.03129 D69 0.01900 -0.00026 0.00000 -0.01727 -0.01726 0.00174 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.026862 0.001800 NO RMS Displacement 0.006434 0.001200 NO Predicted change in Energy=-2.108947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129100 5.761789 -2.132399 2 6 0 -4.429037 3.524384 -1.322884 3 6 0 -5.177810 4.543118 -1.910799 4 6 0 -4.508137 5.695798 -2.327608 5 1 0 -2.534746 6.561565 -2.603569 6 1 0 -4.876188 2.532723 -1.145014 7 1 0 -6.229793 4.380863 -2.186271 8 1 0 -5.027196 6.452018 -2.933929 9 6 0 -3.418437 3.051283 -3.183462 10 1 0 -4.359049 2.671813 -3.589774 11 6 0 -2.742986 4.214849 -3.606025 12 1 0 -3.069564 4.895193 -4.395989 13 6 0 -2.385067 2.110246 -2.672127 14 6 0 -1.293123 3.991042 -3.356233 15 8 0 -0.277634 4.643372 -3.537968 16 8 0 -2.403311 0.982534 -2.205574 17 8 0 -1.116861 2.716386 -2.780354 18 6 0 -2.523034 5.123846 -0.930555 19 1 0 -2.541949 5.885396 -0.101123 20 1 0 -1.439547 4.890458 -1.118068 21 6 0 -3.253401 3.868588 -0.474987 22 1 0 -3.630707 4.021004 0.575089 23 1 0 -2.538783 3.002092 -0.430686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711298 0.000000 3 C 2.394050 1.394318 0.000000 4 C 1.394347 2.393902 1.396733 0.000000 5 H 1.102225 3.801706 3.397035 2.172551 0.000000 6 H 3.801857 1.102258 2.172347 3.396916 4.882756 7 H 3.394725 2.172951 1.099491 2.170975 4.310798 8 H 2.172932 3.394746 2.171032 1.099507 2.516634 9 C 2.921522 2.169536 2.634508 2.985529 3.665960 10 H 3.631070 2.422925 2.644070 3.280209 4.408044 11 C 2.171102 2.921001 2.984949 2.635018 2.560344 12 H 2.424535 3.629223 3.277930 2.643607 2.505114 13 C 3.765456 2.828084 3.781256 4.181184 4.454363 14 C 2.829157 3.766462 4.181490 3.781610 2.952240 15 O 3.370066 4.836619 5.164248 4.524348 3.105982 16 O 4.834605 3.368043 4.523549 5.163336 5.594753 17 O 3.707214 3.707774 4.537001 4.536808 4.102080 18 C 1.489536 2.518939 2.888938 2.493897 2.205935 19 H 2.118044 3.260089 3.467621 2.976420 2.592199 20 H 2.154687 3.293199 3.837144 3.395262 2.489734 21 C 2.519261 1.489807 2.493972 2.888817 3.507058 22 H 3.257674 2.118081 2.974184 3.464169 4.214196 23 H 3.295486 2.154499 3.395579 3.838322 4.170286 6 7 8 9 10 6 H 0.000000 7 H 2.516363 0.000000 8 H 4.310904 2.508967 0.000000 9 C 2.559143 3.265868 3.770327 0.000000 10 H 2.502724 2.896611 3.894419 1.092629 0.000000 11 C 3.665607 3.768433 3.267148 1.410205 2.234476 12 H 4.406131 3.890301 2.897179 2.234264 2.693728 13 C 2.952329 4.491512 5.089241 1.488244 2.248119 14 C 4.455843 5.088367 4.491998 2.330226 3.345864 15 O 5.597122 6.109354 5.118047 3.539077 4.532955 16 O 3.105317 5.117712 6.109871 2.503292 2.931652 17 O 4.103731 5.409759 5.410106 2.360488 3.341995 18 C 3.506743 3.983581 3.471077 3.189491 4.056460 19 H 4.216491 4.495738 3.810814 4.277994 5.079336 20 H 4.167750 4.934289 4.313589 3.400650 4.422127 21 C 2.206107 3.471286 3.983322 2.833912 3.515198 22 H 2.593253 3.809181 4.491461 3.887431 4.438117 23 H 2.488782 4.313542 4.935627 2.890326 3.660913 11 12 13 14 15 11 C 0.000000 12 H 1.092503 0.000000 13 C 2.330155 3.346067 0.000000 14 C 1.488149 2.248182 2.279854 0.000000 15 O 2.503243 2.931635 3.407005 1.220566 0.000000 16 O 3.538997 4.533289 1.220549 3.407000 4.437963 17 O 2.360382 3.342233 1.409774 1.409771 2.234180 18 C 2.834219 3.515709 3.483374 2.946157 3.474374 19 H 3.887864 4.439003 4.570167 3.967857 4.299029 20 H 2.888829 3.660839 3.322452 2.416563 2.695740 21 C 3.191209 4.057335 2.945028 3.487013 4.340200 22 H 4.278708 5.078455 3.968253 4.573892 5.343003 23 H 3.405180 4.425966 2.417245 3.329941 4.178731 16 17 18 19 20 16 O 0.000000 17 O 2.234181 0.000000 18 C 4.334798 3.345884 0.000000 19 H 5.337227 4.387685 1.126177 0.000000 20 H 4.169338 2.755706 1.124088 1.799825 0.000000 21 C 3.470863 3.347699 1.522055 2.171049 2.178953 22 H 4.297777 4.390951 2.170292 2.262435 2.902398 23 H 2.692061 2.761236 2.179898 2.902079 2.290575 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124036 1.800574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.369285 1.356679 0.136523 2 6 0 -1.371792 -1.354614 0.131717 3 6 0 -2.306832 -0.695126 -0.665089 4 6 0 -2.305651 0.701604 -0.662414 5 1 0 -1.208455 2.442343 0.034702 6 1 0 -1.213779 -2.440404 0.026527 7 1 0 -2.915128 -1.249295 -1.394303 8 1 0 -2.913955 1.259666 -1.388671 9 6 0 0.291487 -0.704327 -1.100159 10 1 0 -0.066305 -1.345373 -1.909407 11 6 0 0.292889 0.705877 -1.099323 12 1 0 -0.064945 1.348354 -1.907248 13 6 0 1.423776 -1.140679 -0.238540 14 6 0 1.426514 1.139173 -0.238081 15 8 0 1.888733 2.217605 0.098253 16 8 0 1.882907 -2.220354 0.097971 17 8 0 2.077376 -0.001637 0.274153 18 6 0 -0.965184 0.759296 1.439809 19 1 0 -1.689899 1.130317 2.217887 20 1 0 0.046928 1.140689 1.745984 21 6 0 -0.967869 -0.762755 1.437885 22 1 0 -1.696734 -1.132102 2.212862 23 1 0 0.041817 -1.149880 1.744684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199365 0.8808861 0.6753967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5542672013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001182 0.000385 -0.001096 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504190572145E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9989 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 -0.000038959 -0.000113697 -0.000117232 2 6 0.000076774 -0.000070832 0.000061753 3 6 -0.000083096 0.000074332 -0.000081425 4 6 -0.000059870 0.000108471 -0.000035836 5 1 -0.000036878 0.000030845 0.000009394 6 1 -0.000012497 0.000013823 0.000005866 7 1 -0.000012957 0.000000338 0.000025081 8 1 0.000013890 -0.000013405 -0.000020885 9 6 0.000063365 0.000001673 -0.000007516 10 1 0.000011429 0.000023723 0.000003042 11 6 -0.000012653 -0.000078449 0.000064315 12 1 -0.000006229 0.000047778 -0.000012446 13 6 0.000109864 0.000070803 -0.000010915 14 6 0.000002174 -0.000063439 0.000052193 15 8 -0.000067914 -0.000068728 0.000034667 16 8 0.000031269 0.000053130 -0.000031345 17 8 -0.000127354 0.000034436 -0.000025783 18 6 0.000312540 -0.000108628 0.000135794 19 1 -0.000112394 -0.000049884 0.000027855 20 1 0.000023014 0.000059927 -0.000088513 21 6 -0.000078437 0.000033339 0.000015621 22 1 0.000012318 -0.000002650 -0.000001876 23 1 -0.000007398 0.000017096 -0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312540 RMS 0.000068296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169269 RMS 0.000039330 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 29 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19289 0.00061 0.00669 0.00951 0.00974 Eigenvalues --- 0.01102 0.01144 0.01383 0.01641 0.01750 Eigenvalues --- 0.01867 0.02227 0.02609 0.02863 0.03550 Eigenvalues --- 0.04020 0.04111 0.04527 0.04539 0.04745 Eigenvalues --- 0.05055 0.05786 0.06622 0.06844 0.07063 Eigenvalues --- 0.07972 0.08690 0.08916 0.09168 0.09334 Eigenvalues --- 0.09461 0.10067 0.11541 0.12035 0.14841 Eigenvalues --- 0.16345 0.17761 0.19460 0.20423 0.24297 Eigenvalues --- 0.26723 0.31460 0.33048 0.33701 0.34288 Eigenvalues --- 0.35134 0.35611 0.35906 0.36834 0.38207 Eigenvalues --- 0.38495 0.39404 0.39998 0.41254 0.41941 Eigenvalues --- 0.45335 0.45583 0.50258 0.53969 0.55669 Eigenvalues --- 0.66048 0.96758 0.98050 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R5 1 0.31969 0.30563 0.30051 0.30020 -0.25050 R13 R1 D41 D51 R9 1 -0.24789 -0.23649 0.22639 -0.22219 0.18270 RFO step: Lambda0=2.982191590D-08 Lambda=-4.44009368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00709003 RMS(Int)= 0.00002752 Iteration 2 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00005 0.00000 0.00038 0.00039 2.63532 R2 2.08290 0.00000 0.00000 0.00004 0.00004 2.08295 R3 4.58171 -0.00007 0.00000 -0.00525 -0.00525 4.57646 R4 2.81482 0.00014 0.00000 0.00110 0.00110 2.81591 R5 2.63488 0.00014 0.00000 0.00038 0.00038 2.63526 R6 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R7 4.57866 0.00000 0.00000 0.00497 0.00497 4.58363 R8 2.81533 0.00001 0.00000 -0.00014 -0.00014 2.81519 R9 2.63944 0.00000 0.00000 0.00019 0.00020 2.63964 R10 2.07774 0.00001 0.00000 0.00001 0.00001 2.07774 R11 2.07777 0.00000 0.00000 -0.00014 -0.00014 2.07762 R12 2.06477 0.00000 0.00000 -0.00037 -0.00037 2.06440 R13 2.66490 -0.00008 0.00000 -0.00055 -0.00055 2.66435 R14 2.81237 -0.00002 0.00000 -0.00022 -0.00022 2.81215 R15 2.06453 0.00007 0.00000 0.00025 0.00025 2.06478 R16 2.81219 -0.00004 0.00000 0.00012 0.00012 2.81232 R17 2.30650 -0.00006 0.00000 -0.00005 -0.00005 2.30646 R18 2.66409 -0.00017 0.00000 -0.00083 -0.00083 2.66326 R19 2.30654 -0.00010 0.00000 -0.00021 -0.00021 2.30633 R20 2.66408 -0.00014 0.00000 -0.00064 -0.00064 2.66344 R21 2.12817 -0.00001 0.00000 0.00002 0.00002 2.12819 R22 2.12422 0.00002 0.00000 -0.00029 -0.00029 2.12393 R23 2.87627 -0.00001 0.00000 -0.00010 -0.00011 2.87616 R24 2.12815 -0.00001 0.00000 -0.00008 -0.00008 2.12807 R25 2.12412 -0.00002 0.00000 -0.00005 -0.00005 2.12407 A1 2.10343 -0.00007 0.00000 -0.00109 -0.00109 2.10234 A2 1.44714 0.00000 0.00000 0.00206 0.00206 1.44920 A3 2.08875 0.00007 0.00000 -0.00005 -0.00006 2.08869 A4 1.41721 0.00001 0.00000 -0.00216 -0.00216 1.41505 A5 2.02224 -0.00001 0.00000 0.00006 0.00006 2.02231 A6 2.20213 -0.00003 0.00000 0.00228 0.00228 2.20442 A7 2.10309 -0.00003 0.00000 -0.00111 -0.00110 2.10199 A8 1.44860 0.00000 0.00000 -0.00260 -0.00259 1.44601 A9 2.08856 0.00004 0.00000 0.00237 0.00236 2.09092 A10 1.41631 0.00002 0.00000 0.00290 0.00290 1.41921 A11 2.02210 -0.00001 0.00000 -0.00027 -0.00026 2.02184 A12 2.20307 -0.00005 0.00000 -0.00330 -0.00330 2.19977 A13 2.06158 -0.00002 0.00000 0.00010 0.00009 2.06168 A14 2.10788 0.00000 0.00000 -0.00043 -0.00043 2.10746 A15 2.10106 0.00002 0.00000 0.00046 0.00046 2.10152 A16 2.06176 -0.00003 0.00000 -0.00088 -0.00088 2.06087 A17 2.10779 0.00001 0.00000 0.00038 0.00038 2.10817 A18 2.10113 0.00003 0.00000 0.00060 0.00060 2.10173 A19 2.19872 -0.00002 0.00000 0.00040 0.00041 2.19912 A20 2.10124 0.00004 0.00000 0.00032 0.00032 2.10156 A21 1.86722 -0.00002 0.00000 0.00009 0.00008 1.86730 A22 1.10933 -0.00003 0.00000 0.00026 0.00025 1.10958 A23 2.19853 -0.00001 0.00000 0.00024 0.00024 2.19877 A24 1.86739 -0.00003 0.00000 -0.00028 -0.00028 1.86711 A25 2.10164 0.00004 0.00000 -0.00008 -0.00008 2.10157 A26 1.10945 -0.00003 0.00000 0.00099 0.00098 1.11043 A27 2.35347 0.00002 0.00000 0.00027 0.00027 2.35374 A28 1.90327 0.00003 0.00000 0.00006 0.00006 1.90333 A29 2.02644 -0.00005 0.00000 -0.00033 -0.00033 2.02611 A30 2.35351 0.00002 0.00000 0.00027 0.00027 2.35378 A31 1.90324 0.00003 0.00000 0.00010 0.00010 1.90334 A32 2.02642 -0.00005 0.00000 -0.00037 -0.00037 2.02606 A33 1.88350 0.00000 0.00000 0.00005 0.00005 1.88355 A34 1.87319 0.00004 0.00000 -0.00074 -0.00074 1.87245 A35 1.92465 -0.00005 0.00000 -0.00109 -0.00108 1.92357 A36 1.98173 -0.00005 0.00000 -0.00115 -0.00118 1.98056 A37 1.85402 0.00003 0.00000 0.00218 0.00218 1.85620 A38 1.90624 -0.00006 0.00000 -0.00241 -0.00240 1.90384 A39 1.91901 0.00011 0.00000 0.00329 0.00330 1.92231 A40 1.98107 0.00002 0.00000 0.00057 0.00054 1.98161 A41 1.87294 0.00001 0.00000 0.00090 0.00091 1.87385 A42 1.92412 -0.00002 0.00000 -0.00013 -0.00013 1.92399 A43 1.90524 -0.00002 0.00000 -0.00015 -0.00015 1.90509 A44 1.92035 0.00000 0.00000 -0.00045 -0.00044 1.91991 A45 1.85520 0.00000 0.00000 -0.00079 -0.00079 1.85440 D1 2.94786 0.00003 0.00000 0.00212 0.00212 2.94998 D2 -0.02505 0.00003 0.00000 0.00136 0.00136 -0.02369 D3 1.63203 0.00000 0.00000 0.00308 0.00308 1.63511 D4 -1.34088 0.00000 0.00000 0.00232 0.00232 -1.33857 D5 -0.59955 0.00002 0.00000 -0.00090 -0.00090 -0.60045 D6 2.71073 0.00002 0.00000 -0.00166 -0.00166 2.70906 D7 -1.93015 -0.00004 0.00000 0.00327 0.00327 -1.92688 D8 2.21531 0.00003 0.00000 0.00442 0.00442 2.21972 D9 0.19592 0.00004 0.00000 0.00552 0.00552 0.20145 D10 -1.53590 0.00007 0.00000 0.01452 0.01452 -1.52137 D11 2.73499 0.00004 0.00000 0.01291 0.01291 2.74789 D12 0.57251 -0.00002 0.00000 0.01027 0.01027 0.58278 D13 1.21812 0.00005 0.00000 0.01137 0.01137 1.22949 D14 -0.79418 0.00002 0.00000 0.00976 0.00976 -0.78442 D15 -2.95666 -0.00004 0.00000 0.00712 0.00712 -2.94954 D16 2.93330 0.00003 0.00000 0.00981 0.00981 2.94311 D17 0.92100 0.00000 0.00000 0.00820 0.00820 0.92920 D18 -1.24148 -0.00006 0.00000 0.00556 0.00556 -1.23592 D19 -2.94921 -0.00001 0.00000 0.00037 0.00037 -2.94885 D20 0.02271 0.00000 0.00000 0.00126 0.00126 0.02397 D21 -1.63343 0.00002 0.00000 0.00248 0.00248 -1.63095 D22 1.33849 0.00003 0.00000 0.00338 0.00338 1.34187 D23 0.60012 -0.00002 0.00000 -0.00238 -0.00238 0.59773 D24 -2.71115 -0.00001 0.00000 -0.00148 -0.00149 -2.71264 D25 1.92840 0.00002 0.00000 0.00399 0.00399 1.93239 D26 -2.21757 -0.00001 0.00000 0.00281 0.00281 -2.21476 D27 -0.19887 -0.00002 0.00000 0.00403 0.00403 -0.19484 D28 -0.57545 0.00001 0.00000 0.01156 0.01157 -0.56388 D29 1.53110 0.00001 0.00000 0.01235 0.01235 1.54345 D30 -2.73879 0.00001 0.00000 0.01184 0.01185 -2.72694 D31 2.95559 0.00000 0.00000 0.00917 0.00917 2.96476 D32 -1.22104 0.00000 0.00000 0.00995 0.00995 -1.21109 D33 0.79226 0.00000 0.00000 0.00944 0.00944 0.80170 D34 1.24121 0.00001 0.00000 0.00735 0.00735 1.24856 D35 -2.93542 0.00001 0.00000 0.00814 0.00814 -2.92728 D36 -0.92213 0.00001 0.00000 0.00763 0.00763 -0.91449 D37 0.00035 0.00000 0.00000 -0.00294 -0.00294 -0.00259 D38 2.97393 0.00000 0.00000 -0.00221 -0.00221 2.97173 D39 -2.97226 -0.00001 0.00000 -0.00375 -0.00375 -2.97600 D40 0.00133 -0.00001 0.00000 -0.00301 -0.00301 -0.00169 D41 -1.94583 -0.00001 0.00000 0.00234 0.00234 -1.94349 D42 1.76145 0.00000 0.00000 0.00048 0.00048 1.76193 D43 0.00162 -0.00001 0.00000 -0.00592 -0.00592 -0.00430 D44 -2.63634 -0.00003 0.00000 -0.00563 -0.00563 -2.64196 D45 2.63866 0.00000 0.00000 -0.00422 -0.00421 2.63444 D46 0.00070 -0.00001 0.00000 -0.00392 -0.00392 -0.00322 D47 -0.45875 0.00000 0.00000 0.00533 0.00533 -0.45342 D48 2.68016 0.00000 0.00000 0.00460 0.00461 2.68477 D49 -3.12962 0.00001 0.00000 0.00371 0.00371 -3.12592 D50 0.00929 0.00001 0.00000 0.00298 0.00298 0.01227 D51 1.94489 0.00005 0.00000 0.00111 0.00110 1.94599 D52 -1.76144 0.00004 0.00000 0.00074 0.00074 -1.76070 D53 3.12809 0.00001 0.00000 0.00429 0.00430 3.13238 D54 -0.01048 0.00001 0.00000 0.00365 0.00365 -0.00682 D55 0.45656 0.00001 0.00000 0.00445 0.00445 0.46101 D56 -2.68201 0.00001 0.00000 0.00381 0.00381 -2.67820 D57 -0.01585 -0.00001 0.00000 -0.00068 -0.00068 -0.01653 D58 3.12363 -0.00001 0.00000 -0.00126 -0.00125 3.12238 D59 0.01629 0.00000 0.00000 -0.00177 -0.00177 0.01451 D60 -3.12291 0.00000 0.00000 -0.00228 -0.00228 -3.12520 D61 0.00189 0.00002 0.00000 -0.01441 -0.01441 -0.01252 D62 -2.08636 0.00000 0.00000 -0.01581 -0.01581 -2.10217 D63 2.16728 0.00001 0.00000 -0.01452 -0.01452 2.15276 D64 2.09159 -0.00001 0.00000 -0.01778 -0.01778 2.07381 D65 0.00334 -0.00003 0.00000 -0.01919 -0.01918 -0.01584 D66 -2.02621 -0.00002 0.00000 -0.01789 -0.01789 -2.04410 D67 -2.16365 0.00005 0.00000 -0.01467 -0.01467 -2.17832 D68 2.03129 0.00003 0.00000 -0.01608 -0.01607 2.01522 D69 0.00174 0.00004 0.00000 -0.01478 -0.01478 -0.01304 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.032019 0.001800 NO RMS Displacement 0.007089 0.001200 NO Predicted change in Energy=-2.213009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129698 5.762024 -2.134972 2 6 0 -4.427868 3.526222 -1.320450 3 6 0 -5.177849 4.543917 -1.909105 4 6 0 -4.508883 5.695500 -2.330411 5 1 0 -2.536342 6.561584 -2.607815 6 1 0 -4.875843 2.535431 -1.139881 7 1 0 -6.230767 4.381164 -2.180699 8 1 0 -5.028066 6.449687 -2.939014 9 6 0 -3.419916 3.050802 -3.184926 10 1 0 -4.362013 2.675192 -3.590853 11 6 0 -2.741761 4.213551 -3.604429 12 1 0 -3.064596 4.894916 -4.395235 13 6 0 -2.389023 2.105951 -2.675968 14 6 0 -1.293030 3.987358 -3.349886 15 8 0 -0.276219 4.639447 -3.524214 16 8 0 -2.409452 0.975920 -2.215214 17 8 0 -1.120074 2.710439 -2.778864 18 6 0 -2.524093 5.129197 -0.929474 19 1 0 -2.557553 5.889928 -0.099735 20 1 0 -1.437448 4.907402 -1.111797 21 6 0 -3.247723 3.868561 -0.478212 22 1 0 -3.617321 4.011938 0.575828 23 1 0 -2.529926 3.004231 -0.444979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710628 0.000000 3 C 2.393684 1.394521 0.000000 4 C 1.394552 2.394233 1.396838 0.000000 5 H 1.102247 3.801132 3.396577 2.172090 0.000000 6 H 3.801333 1.102250 2.171850 3.396772 4.882419 7 H 3.394922 2.172878 1.099495 2.171354 4.311083 8 H 2.173285 3.395090 2.171430 1.099431 2.516129 9 C 2.921875 2.172156 2.635800 2.985042 3.665973 10 H 3.628598 2.425555 2.643104 3.276056 4.404939 11 C 2.169693 2.920948 2.986267 2.634770 2.559042 12 H 2.421757 3.631272 3.281750 2.643936 2.500342 13 C 3.769370 2.830458 3.782765 4.183071 4.458589 14 C 2.828216 3.762774 4.180602 3.781374 2.953495 15 O 3.366380 4.830324 5.161751 4.522815 3.105246 16 O 4.840659 3.373225 4.526403 5.166751 5.600882 17 O 3.710169 3.705938 4.536922 4.538251 4.106871 18 C 1.490118 2.519275 2.888710 2.494537 2.206515 19 H 2.117994 3.251973 3.457096 2.970085 2.596543 20 H 2.154292 3.300577 3.841669 3.397033 2.486354 21 C 2.518727 1.489733 2.495786 2.891172 3.506230 22 H 3.263282 2.118674 2.982137 3.474980 4.219572 23 H 3.289563 2.154323 3.394966 3.835890 4.163251 6 7 8 9 10 6 H 0.000000 7 H 2.515125 0.000000 8 H 4.310622 2.510044 0.000000 9 C 2.562722 3.267908 3.768162 0.000000 10 H 2.508151 2.896742 3.887845 1.092431 0.000000 11 C 3.666660 3.772037 3.266538 1.409916 2.234267 12 H 4.409662 3.897788 2.897086 2.234246 2.693974 13 C 2.954369 4.492314 5.089380 1.488127 2.248052 14 C 4.452951 5.089532 4.492480 2.329806 3.346416 15 O 5.591822 6.109696 5.118542 3.538607 4.533922 16 O 3.109904 5.118528 6.110904 2.503300 2.931280 17 O 4.101548 5.410019 5.411102 2.360086 3.342265 18 C 3.507509 3.983032 3.471574 3.195197 4.059929 19 H 4.208209 4.483222 3.805032 4.280504 5.077254 20 H 4.177272 4.939168 4.313920 3.416871 4.436390 21 C 2.205860 3.472719 3.985898 2.832787 3.514869 22 H 2.589905 3.816395 4.504102 3.886647 4.438771 23 H 2.491182 4.313339 4.932756 2.881243 3.655316 11 12 13 14 15 11 C 0.000000 12 H 1.092637 0.000000 13 C 2.329902 3.345236 0.000000 14 C 1.488213 2.248302 2.279268 0.000000 15 O 2.503342 2.932404 3.406180 1.220456 0.000000 16 O 3.538729 4.532133 1.220525 3.406265 4.436845 17 O 2.360248 3.341521 1.409335 1.409433 2.233541 18 C 2.835695 3.515470 3.494067 2.945795 3.467775 19 H 3.889351 4.438295 4.580815 3.972691 4.300610 20 H 2.897564 3.664523 3.346678 2.424125 2.690726 21 C 3.185631 4.053395 2.945215 3.475838 4.324607 22 H 4.275722 5.079037 3.964301 4.562254 5.326074 23 H 3.389610 4.411926 2.409165 3.306802 4.151483 16 17 18 19 20 16 O 0.000000 17 O 2.233552 0.000000 18 C 4.349250 3.352895 0.000000 19 H 5.352071 4.399231 1.126188 0.000000 20 H 4.197484 2.776056 1.123936 1.801184 0.000000 21 C 3.476671 3.340829 1.521999 2.169218 2.181219 22 H 4.297240 4.379966 2.170103 2.259721 2.898582 23 H 2.694864 2.742448 2.179506 2.906407 2.293516 21 22 23 21 C 0.000000 22 H 1.126126 0.000000 23 H 1.124011 1.799985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.378384 1.350282 0.125783 2 6 0 -1.363684 -1.360250 0.143185 3 6 0 -2.303379 -0.713342 -0.658796 4 6 0 -2.310104 0.683441 -0.669199 5 1 0 -1.225035 2.436197 0.015232 6 1 0 -1.200314 -2.446057 0.046810 7 1 0 -2.909720 -1.278184 -1.381425 8 1 0 -2.920469 1.231761 -1.401010 9 6 0 0.295599 -0.708348 -1.097810 10 1 0 -0.061360 -1.354501 -1.903089 11 6 0 0.288837 0.701545 -1.101849 12 1 0 -0.070964 1.339439 -1.912707 13 6 0 1.432064 -1.135238 -0.237151 14 6 0 1.418490 1.143987 -0.239927 15 8 0 1.872005 2.225862 0.096800 16 8 0 1.900234 -2.210892 0.099695 17 8 0 2.077635 0.008823 0.273327 18 6 0 -0.974522 0.766683 1.436034 19 1 0 -1.712205 1.129754 2.205645 20 1 0 0.029053 1.166391 1.746362 21 6 0 -0.957260 -0.755205 1.442432 22 1 0 -1.673920 -1.129548 2.226285 23 1 0 0.060002 -1.126914 1.743116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201877 0.8806049 0.6753762 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5494783054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002340 -0.000066 -0.003031 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504143944065E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 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 -0.000140333 0.000134982 0.000134028 2 6 -0.000170705 0.000183208 -0.000131683 3 6 0.000211744 -0.000208629 0.000179184 4 6 0.000235252 -0.000115236 0.000224165 5 1 0.000032347 -0.000005334 0.000030875 6 1 0.000038180 -0.000028140 -0.000025739 7 1 0.000021982 0.000001377 -0.000027096 8 1 0.000002842 -0.000017079 -0.000025035 9 6 -0.000024703 -0.000045391 -0.000047518 10 1 -0.000079444 -0.000012987 0.000001882 11 6 0.000023090 0.000085028 -0.000078494 12 1 0.000007732 -0.000005513 0.000014610 13 6 -0.000215133 -0.000143168 0.000052704 14 6 -0.000024498 0.000079618 -0.000026583 15 8 0.000155647 0.000143447 -0.000077925 16 8 -0.000058050 -0.000070685 0.000040312 17 8 0.000254648 -0.000023228 0.000064525 18 6 -0.000332587 0.000198153 -0.000329605 19 1 0.000138649 0.000068220 -0.000045603 20 1 -0.000063257 -0.000148015 0.000028516 21 6 0.000050668 -0.000047418 -0.000013208 22 1 -0.000064348 0.000027727 -0.000011656 23 1 0.000000277 -0.000050939 0.000069343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332587 RMS 0.000116982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345918 RMS 0.000073889 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 29 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19427 0.00221 0.00686 0.00891 0.00963 Eigenvalues --- 0.01089 0.01148 0.01368 0.01644 0.01769 Eigenvalues --- 0.01876 0.02235 0.02592 0.02865 0.03506 Eigenvalues --- 0.03965 0.04112 0.04528 0.04544 0.04722 Eigenvalues --- 0.05083 0.05828 0.06717 0.06839 0.07131 Eigenvalues --- 0.08024 0.08711 0.08935 0.09168 0.09337 Eigenvalues --- 0.09457 0.10081 0.11567 0.12156 0.14896 Eigenvalues --- 0.16346 0.17799 0.19560 0.20436 0.24324 Eigenvalues --- 0.26740 0.31497 0.33053 0.33722 0.34317 Eigenvalues --- 0.35140 0.35619 0.35908 0.36862 0.38225 Eigenvalues --- 0.38540 0.39414 0.40007 0.41272 0.41964 Eigenvalues --- 0.45344 0.45639 0.50327 0.53987 0.55814 Eigenvalues --- 0.66150 0.96798 0.98077 Eigenvectors required to have negative eigenvalues: R7 R3 A26 A22 R5 1 0.32223 0.30397 0.29913 0.29856 -0.24795 R13 R1 D41 D51 D45 1 -0.24667 -0.23504 0.22339 -0.22211 0.18551 RFO step: Lambda0=1.825560647D-07 Lambda=-1.11310129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610261 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63532 -0.00025 0.00000 -0.00036 -0.00036 2.63496 R2 2.08295 0.00000 0.00000 0.00001 0.00001 2.08295 R3 4.57646 0.00005 0.00000 0.00344 0.00344 4.57990 R4 2.81591 -0.00030 0.00000 -0.00064 -0.00064 2.81527 R5 2.63526 -0.00035 0.00000 -0.00022 -0.00022 2.63505 R6 2.08295 0.00001 0.00000 0.00000 0.00000 2.08295 R7 4.58363 0.00000 0.00000 -0.00446 -0.00446 4.57917 R8 2.81519 -0.00008 0.00000 0.00004 0.00004 2.81522 R9 2.63964 0.00000 0.00000 -0.00015 -0.00015 2.63949 R10 2.07774 -0.00001 0.00000 -0.00002 -0.00002 2.07772 R11 2.07762 0.00000 0.00000 0.00011 0.00011 2.07773 R12 2.06440 0.00006 0.00000 0.00026 0.00026 2.06465 R13 2.66435 0.00013 0.00000 0.00033 0.00033 2.66468 R14 2.81215 0.00004 0.00000 0.00016 0.00016 2.81231 R15 2.06478 -0.00003 0.00000 -0.00007 -0.00007 2.06471 R16 2.81232 0.00010 0.00000 -0.00004 -0.00004 2.81228 R17 2.30646 0.00008 0.00000 0.00000 0.00000 2.30646 R18 2.66326 0.00033 0.00000 0.00054 0.00054 2.66380 R19 2.30633 0.00022 0.00000 0.00014 0.00014 2.30646 R20 2.66344 0.00022 0.00000 0.00031 0.00031 2.66375 R21 2.12819 0.00001 0.00000 -0.00005 -0.00005 2.12814 R22 2.12393 -0.00004 0.00000 0.00015 0.00015 2.12408 R23 2.87616 0.00007 0.00000 0.00022 0.00022 2.87638 R24 2.12807 0.00001 0.00000 0.00008 0.00008 2.12815 R25 2.12407 0.00004 0.00000 0.00001 0.00001 2.12408 A1 2.10234 0.00011 0.00000 0.00042 0.00043 2.10277 A2 1.44920 0.00007 0.00000 -0.00145 -0.00145 1.44775 A3 2.08869 -0.00014 0.00000 0.00048 0.00047 2.08916 A4 1.41505 -0.00001 0.00000 0.00211 0.00211 1.41716 A5 2.02231 0.00003 0.00000 -0.00023 -0.00023 2.02208 A6 2.20442 -0.00001 0.00000 -0.00211 -0.00211 2.20230 A7 2.10199 0.00005 0.00000 0.00077 0.00078 2.10277 A8 1.44601 0.00004 0.00000 0.00223 0.00224 1.44824 A9 2.09092 -0.00008 0.00000 -0.00185 -0.00186 2.08906 A10 1.41921 -0.00002 0.00000 -0.00243 -0.00243 1.41678 A11 2.02184 0.00002 0.00000 0.00026 0.00026 2.02210 A12 2.19977 0.00003 0.00000 0.00259 0.00259 2.20236 A13 2.06168 0.00006 0.00000 -0.00018 -0.00019 2.06149 A14 2.10746 -0.00002 0.00000 0.00033 0.00034 2.10779 A15 2.10152 -0.00004 0.00000 -0.00019 -0.00019 2.10133 A16 2.06087 0.00007 0.00000 0.00066 0.00065 2.06153 A17 2.10817 -0.00004 0.00000 -0.00042 -0.00042 2.10775 A18 2.10173 -0.00004 0.00000 -0.00041 -0.00041 2.10132 A19 2.19912 0.00000 0.00000 -0.00024 -0.00023 2.19889 A20 2.10156 -0.00002 0.00000 -0.00013 -0.00013 2.10143 A21 1.86730 0.00004 0.00000 -0.00006 -0.00006 1.86724 A22 1.10958 0.00001 0.00000 0.00019 0.00019 1.10977 A23 2.19877 -0.00002 0.00000 0.00004 0.00005 2.19882 A24 1.86711 0.00006 0.00000 0.00017 0.00016 1.86727 A25 2.10157 -0.00003 0.00000 0.00003 0.00003 2.10159 A26 1.11043 0.00000 0.00000 -0.00074 -0.00074 1.10969 A27 2.35374 -0.00004 0.00000 -0.00015 -0.00015 2.35359 A28 1.90333 -0.00004 0.00000 -0.00003 -0.00003 1.90330 A29 2.02611 0.00008 0.00000 0.00018 0.00018 2.02629 A30 2.35378 -0.00003 0.00000 -0.00020 -0.00020 2.35358 A31 1.90334 -0.00005 0.00000 -0.00003 -0.00004 1.90331 A32 2.02606 0.00009 0.00000 0.00023 0.00023 2.02629 A33 1.88355 -0.00001 0.00000 -0.00004 -0.00004 1.88351 A34 1.87245 -0.00008 0.00000 0.00054 0.00054 1.87299 A35 1.92357 0.00005 0.00000 0.00053 0.00054 1.92411 A36 1.98056 0.00011 0.00000 0.00070 0.00068 1.98123 A37 1.85620 0.00000 0.00000 -0.00102 -0.00103 1.85517 A38 1.90384 0.00005 0.00000 0.00111 0.00112 1.90496 A39 1.92231 -0.00014 0.00000 -0.00189 -0.00188 1.92043 A40 1.98161 -0.00007 0.00000 -0.00035 -0.00038 1.98123 A41 1.87385 -0.00001 0.00000 -0.00089 -0.00089 1.87296 A42 1.92399 0.00002 0.00000 0.00019 0.00019 1.92419 A43 1.90509 0.00004 0.00000 -0.00002 -0.00001 1.90507 A44 1.91991 0.00003 0.00000 0.00044 0.00045 1.92036 A45 1.85440 -0.00001 0.00000 0.00067 0.00067 1.85507 D1 2.94998 -0.00004 0.00000 -0.00093 -0.00092 2.94906 D2 -0.02369 0.00000 0.00000 0.00029 0.00029 -0.02340 D3 1.63511 -0.00003 0.00000 -0.00240 -0.00240 1.63271 D4 -1.33857 0.00001 0.00000 -0.00118 -0.00118 -1.33975 D5 -0.60045 -0.00002 0.00000 0.00088 0.00089 -0.59956 D6 2.70906 0.00002 0.00000 0.00210 0.00210 2.71116 D7 -1.92688 0.00006 0.00000 -0.00281 -0.00281 -1.92969 D8 2.21972 -0.00005 0.00000 -0.00312 -0.00312 2.21660 D9 0.20145 -0.00007 0.00000 -0.00401 -0.00401 0.19743 D10 -1.52137 -0.00010 0.00000 -0.01144 -0.01144 -1.53281 D11 2.74789 -0.00008 0.00000 -0.01080 -0.01080 2.73709 D12 0.58278 -0.00002 0.00000 -0.00924 -0.00924 0.57354 D13 1.22949 -0.00007 0.00000 -0.00957 -0.00957 1.21993 D14 -0.78442 -0.00005 0.00000 -0.00893 -0.00893 -0.79335 D15 -2.94954 0.00002 0.00000 -0.00737 -0.00737 -2.95691 D16 2.94311 -0.00007 0.00000 -0.00811 -0.00811 2.93501 D17 0.92920 -0.00005 0.00000 -0.00747 -0.00747 0.92173 D18 -1.23592 0.00002 0.00000 -0.00591 -0.00591 -1.24183 D19 -2.94885 0.00000 0.00000 -0.00022 -0.00022 -2.94907 D20 0.02397 -0.00001 0.00000 -0.00054 -0.00054 0.02343 D21 -1.63095 -0.00002 0.00000 -0.00192 -0.00191 -1.63286 D22 1.34187 -0.00003 0.00000 -0.00223 -0.00223 1.33964 D23 0.59773 0.00002 0.00000 0.00203 0.00203 0.59976 D24 -2.71264 0.00001 0.00000 0.00172 0.00172 -2.71092 D25 1.93239 -0.00003 0.00000 -0.00331 -0.00331 1.92908 D26 -2.21476 0.00002 0.00000 -0.00249 -0.00249 -2.21725 D27 -0.19484 0.00003 0.00000 -0.00348 -0.00348 -0.19832 D28 -0.56388 -0.00002 0.00000 -0.01024 -0.01024 -0.57413 D29 1.54345 -0.00002 0.00000 -0.01111 -0.01111 1.53235 D30 -2.72694 -0.00004 0.00000 -0.01071 -0.01070 -2.73765 D31 2.96476 -0.00001 0.00000 -0.00823 -0.00823 2.95653 D32 -1.21109 -0.00002 0.00000 -0.00910 -0.00910 -1.22018 D33 0.80170 -0.00003 0.00000 -0.00870 -0.00870 0.79301 D34 1.24856 -0.00002 0.00000 -0.00664 -0.00664 1.24192 D35 -2.92728 -0.00002 0.00000 -0.00751 -0.00751 -2.93479 D36 -0.91449 -0.00003 0.00000 -0.00711 -0.00711 -0.92160 D37 -0.00259 0.00003 0.00000 0.00259 0.00259 0.00000 D38 2.97173 -0.00001 0.00000 0.00138 0.00138 2.97310 D39 -2.97600 0.00003 0.00000 0.00285 0.00285 -2.97316 D40 -0.00169 -0.00001 0.00000 0.00164 0.00164 -0.00005 D41 -1.94349 0.00000 0.00000 -0.00159 -0.00159 -1.94507 D42 1.76193 -0.00004 0.00000 -0.00060 -0.00059 1.76133 D43 -0.00430 0.00000 0.00000 0.00465 0.00465 0.00035 D44 -2.64196 -0.00001 0.00000 0.00416 0.00416 -2.63780 D45 2.63444 0.00003 0.00000 0.00376 0.00376 2.63820 D46 -0.00322 0.00002 0.00000 0.00327 0.00327 0.00004 D47 -0.45342 0.00001 0.00000 -0.00373 -0.00372 -0.45714 D48 2.68477 0.00001 0.00000 -0.00321 -0.00321 2.68156 D49 -3.12592 -0.00003 0.00000 -0.00285 -0.00285 -3.12877 D50 0.01227 -0.00002 0.00000 -0.00234 -0.00234 0.00993 D51 1.94599 -0.00005 0.00000 -0.00101 -0.00101 1.94498 D52 -1.76070 -0.00002 0.00000 -0.00043 -0.00043 -1.76113 D53 3.13238 -0.00002 0.00000 -0.00377 -0.00377 3.12862 D54 -0.00682 -0.00002 0.00000 -0.00318 -0.00318 -0.01000 D55 0.46101 -0.00003 0.00000 -0.00423 -0.00423 0.45678 D56 -2.67820 -0.00003 0.00000 -0.00364 -0.00364 -2.68184 D57 -0.01653 0.00001 0.00000 0.00034 0.00034 -0.01619 D58 3.12238 0.00001 0.00000 0.00074 0.00074 3.12312 D59 0.01451 0.00001 0.00000 0.00170 0.00170 0.01622 D60 -3.12520 0.00001 0.00000 0.00217 0.00217 -3.12303 D61 -0.01252 0.00001 0.00000 0.01289 0.01289 0.00037 D62 -2.10217 0.00004 0.00000 0.01427 0.01427 -2.08790 D63 2.15276 0.00002 0.00000 0.01322 0.01322 2.16598 D64 2.07381 0.00002 0.00000 0.01479 0.01479 2.08860 D65 -0.01584 0.00005 0.00000 0.01617 0.01617 0.00033 D66 -2.04410 0.00003 0.00000 0.01512 0.01512 -2.02898 D67 -2.17832 -0.00003 0.00000 0.01313 0.01314 -2.16518 D68 2.01522 0.00001 0.00000 0.01451 0.01451 2.02973 D69 -0.01304 -0.00002 0.00000 0.01346 0.01346 0.00042 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.027411 0.001800 NO RMS Displacement 0.006103 0.001200 NO Predicted change in Energy=-5.494306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129287 5.761508 -2.132976 2 6 0 -4.429003 3.524744 -1.322410 3 6 0 -5.178040 4.543327 -1.910461 4 6 0 -4.508363 5.695746 -2.328076 5 1 0 -2.535510 6.561815 -2.604036 6 1 0 -4.876398 2.533272 -1.144146 7 1 0 -6.230310 4.381095 -2.184821 8 1 0 -5.027164 6.451512 -2.935146 9 6 0 -3.418492 3.051216 -3.183766 10 1 0 -4.359474 2.672437 -3.589700 11 6 0 -2.742741 4.214684 -3.605734 12 1 0 -3.068633 4.895473 -4.395727 13 6 0 -2.385466 2.109682 -2.672744 14 6 0 -1.293046 3.990571 -3.354975 15 8 0 -0.277342 4.642838 -3.535482 16 8 0 -2.403852 0.981519 -2.207349 17 8 0 -1.117283 2.715730 -2.779776 18 6 0 -2.522666 5.124200 -0.930776 19 1 0 -2.544302 5.885326 -0.101039 20 1 0 -1.438818 4.892897 -1.118347 21 6 0 -3.252585 3.868499 -0.475512 22 1 0 -3.628819 4.020215 0.575050 23 1 0 -2.537865 3.002057 -0.432357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710977 0.000000 3 C 2.393923 1.394407 0.000000 4 C 1.394361 2.393933 1.396760 0.000000 5 H 1.102252 3.801537 3.396808 2.172183 0.000000 6 H 3.801538 1.102251 2.172222 3.396820 4.882642 7 H 3.394787 2.172970 1.099484 2.171159 4.310780 8 H 2.172906 3.394803 2.171155 1.099486 2.515977 9 C 2.921212 2.170256 2.635092 2.985559 3.666067 10 H 3.630119 2.423194 2.643884 3.279369 4.407452 11 C 2.170506 2.921141 2.985404 2.635029 2.560345 12 H 2.423579 3.629709 3.278742 2.643566 2.504211 13 C 3.765693 2.828754 3.781821 4.181548 4.455190 14 C 2.828653 3.765972 4.181547 3.781588 2.952782 15 O 3.369278 4.835713 5.164052 4.524156 3.106346 16 O 4.835295 3.369324 4.524460 5.164057 5.595927 17 O 3.707192 3.707548 4.537132 4.536954 4.103002 18 C 1.489777 2.519079 2.889326 2.494415 2.206060 19 H 2.118090 3.258250 3.465767 2.975427 2.592818 20 H 2.154447 3.294646 3.838153 3.395603 2.489034 21 C 2.519102 1.489753 2.494363 2.889257 3.506959 22 H 3.258073 2.118051 2.975146 3.465421 4.214456 23 H 3.294913 2.154483 3.395707 3.838304 4.169901 6 7 8 9 10 6 H 0.000000 7 H 2.516055 0.000000 8 H 4.310802 2.509417 0.000000 9 C 2.560041 3.266924 3.769834 0.000000 10 H 2.503460 2.897107 3.893026 1.092567 0.000000 11 C 3.665932 3.769592 3.266753 1.410090 2.234414 12 H 4.406903 3.892158 2.896618 2.234398 2.694037 13 C 2.953098 4.492240 5.089097 1.488211 2.248157 14 C 4.455547 5.089042 4.491784 2.330069 3.345976 15 O 5.596434 6.109880 5.117862 3.538897 4.533125 16 O 3.106739 5.118536 6.110014 2.503304 2.931648 17 O 4.103599 5.410218 5.409933 2.360365 3.342103 18 C 3.506920 3.983900 3.471566 3.189942 4.056462 19 H 4.214618 4.493497 3.810162 4.277802 5.078214 20 H 4.169587 4.935352 4.313498 3.402477 4.423602 21 C 2.206053 3.471504 3.983828 2.833746 3.514816 22 H 2.592892 3.809840 4.493111 3.887402 4.437962 23 H 2.489004 4.313587 4.935514 2.889321 3.660017 11 12 13 14 15 11 C 0.000000 12 H 1.092597 0.000000 13 C 2.330053 3.346045 0.000000 14 C 1.488194 2.248270 2.279597 0.000000 15 O 2.503287 2.931749 3.406667 1.220529 0.000000 16 O 3.538881 4.533207 1.220526 3.406660 4.437481 17 O 2.360336 3.342207 1.409623 1.409598 2.233906 18 C 2.833911 3.515150 3.484335 2.945135 3.472417 19 H 3.887584 4.438364 4.571037 3.967850 4.298637 20 H 2.889166 3.660263 3.325443 2.416184 2.693343 21 C 3.190310 4.056674 2.945023 3.485112 4.337636 22 H 4.278073 5.078239 3.967900 4.571850 5.340087 23 H 3.403345 4.424369 2.416380 3.326925 4.175106 16 17 18 19 20 16 O 0.000000 17 O 2.233925 0.000000 18 C 4.336538 3.345838 0.000000 19 H 5.338875 4.388433 1.126163 0.000000 20 H 4.173259 2.757496 1.124015 1.800534 0.000000 21 C 3.471924 3.346345 1.522115 2.170135 2.179995 22 H 4.298368 4.389118 2.170223 2.260953 2.902632 23 H 2.692792 2.758698 2.179941 2.902249 2.292109 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124015 1.800471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.370330 1.355639 0.134791 2 6 0 -1.370958 -1.355338 0.133717 3 6 0 -2.306806 -0.697680 -0.663809 4 6 0 -2.306454 0.699080 -0.663234 5 1 0 -1.211265 2.441475 0.031748 6 1 0 -1.212417 -2.441167 0.029814 7 1 0 -2.915350 -1.253560 -1.391502 8 1 0 -2.914688 1.255857 -1.390504 9 6 0 0.291945 -0.704928 -1.099867 10 1 0 -0.066219 -1.346807 -1.908207 11 6 0 0.292160 0.705161 -1.099754 12 1 0 -0.066124 1.347230 -1.907931 13 6 0 1.424912 -1.139901 -0.238498 14 6 0 1.425271 1.139696 -0.238383 15 8 0 1.886364 2.218553 0.097996 16 8 0 1.885616 -2.218928 0.097860 17 8 0 2.077212 -0.000216 0.274006 18 6 0 -0.965511 0.760580 1.439192 19 1 0 -1.692330 1.129968 2.216063 20 1 0 0.045437 1.145091 1.745043 21 6 0 -0.966140 -0.761535 1.438662 22 1 0 -1.693494 -1.130985 2.215009 23 1 0 0.044387 -1.147018 1.744679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200996 0.8808517 0.6754173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607695285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001984 -0.000010 0.002623 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198305279E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9989 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 0.000018199 -0.000002441 0.000002384 2 6 -0.000022317 0.000013416 -0.000008787 3 6 0.000017689 -0.000016000 0.000013910 4 6 -0.000009044 -0.000003544 0.000005405 5 1 0.000002435 -0.000003656 -0.000000678 6 1 0.000000454 0.000000418 0.000002531 7 1 0.000001217 0.000000680 -0.000002055 8 1 -0.000004797 -0.000000455 0.000000723 9 6 0.000003874 -0.000026365 0.000004141 10 1 -0.000008672 0.000003595 -0.000013496 11 6 0.000006176 0.000026570 -0.000008995 12 1 0.000007044 -0.000011034 0.000009945 13 6 -0.000007271 0.000010488 0.000004192 14 6 -0.000014442 0.000017853 -0.000013842 15 8 0.000014353 0.000018227 -0.000002986 16 8 -0.000005359 -0.000019378 0.000005635 17 8 0.000007660 -0.000022289 0.000007056 18 6 -0.000034816 -0.000006300 -0.000003268 19 1 0.000015486 0.000007694 -0.000003726 20 1 -0.000005485 -0.000004175 0.000010320 21 6 0.000014365 0.000017860 -0.000009310 22 1 0.000002469 -0.000004944 0.000003323 23 1 0.000000783 0.000003778 -0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034816 RMS 0.000011437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033482 RMS 0.000006480 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 14 15 21 22 23 24 26 27 28 29 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19144 0.00235 0.00615 0.00891 0.01040 Eigenvalues --- 0.01079 0.01192 0.01321 0.01624 0.01730 Eigenvalues --- 0.01938 0.02251 0.02569 0.02965 0.03547 Eigenvalues --- 0.03933 0.04116 0.04227 0.04548 0.04552 Eigenvalues --- 0.05087 0.05777 0.06699 0.06726 0.07124 Eigenvalues --- 0.08005 0.08309 0.08966 0.09143 0.09303 Eigenvalues --- 0.09424 0.10081 0.11583 0.12233 0.14815 Eigenvalues --- 0.16355 0.17793 0.19299 0.20482 0.24307 Eigenvalues --- 0.26742 0.31582 0.33069 0.33826 0.34308 Eigenvalues --- 0.35145 0.35675 0.35909 0.36788 0.38105 Eigenvalues --- 0.38580 0.39257 0.39998 0.41220 0.41988 Eigenvalues --- 0.45363 0.45689 0.50523 0.54014 0.55949 Eigenvalues --- 0.66252 0.96842 0.98117 Eigenvectors required to have negative eigenvalues: R7 A26 R3 A22 R5 1 0.32599 0.30298 0.29889 0.29639 -0.24565 R13 R1 D51 D41 D45 1 -0.24524 -0.23450 -0.22616 0.22236 0.18641 RFO step: Lambda0=1.540434447D-14 Lambda=-4.37069876D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028147 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00001 0.00000 0.00004 0.00004 2.63500 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 4.57990 0.00000 0.00000 -0.00013 -0.00013 4.57977 R4 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R5 2.63505 -0.00003 0.00000 -0.00006 -0.00006 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57917 0.00001 0.00000 0.00034 0.00034 4.57952 R8 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R9 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06465 0.00001 0.00000 0.00001 0.00001 2.06467 R13 2.66468 0.00002 0.00000 0.00005 0.00005 2.66473 R14 2.81231 0.00000 0.00000 -0.00003 -0.00003 2.81228 R15 2.06471 -0.00002 0.00000 -0.00003 -0.00003 2.06468 R16 2.81228 0.00000 0.00000 -0.00002 -0.00002 2.81226 R17 2.30646 0.00002 0.00000 0.00003 0.00003 2.30648 R18 2.66380 0.00001 0.00000 0.00003 0.00003 2.66383 R19 2.30646 0.00002 0.00000 0.00002 0.00002 2.30649 R20 2.66375 0.00003 0.00000 0.00010 0.00010 2.66385 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R22 2.12408 -0.00001 0.00000 0.00001 0.00001 2.12409 R23 2.87638 -0.00002 0.00000 -0.00007 -0.00007 2.87630 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R25 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 2.10277 0.00001 0.00000 0.00001 0.00001 2.10278 A2 1.44775 0.00000 0.00000 0.00021 0.00021 1.44796 A3 2.08916 -0.00001 0.00000 -0.00006 -0.00006 2.08910 A4 1.41716 0.00000 0.00000 -0.00019 -0.00019 1.41697 A5 2.02208 0.00000 0.00000 0.00002 0.00002 2.02210 A6 2.20230 0.00000 0.00000 0.00004 0.00004 2.20234 A7 2.10277 0.00000 0.00000 0.00002 0.00002 2.10279 A8 1.44824 0.00000 0.00000 -0.00027 -0.00027 1.44798 A9 2.08906 -0.00001 0.00000 0.00003 0.00003 2.08909 A10 1.41678 0.00000 0.00000 0.00022 0.00022 1.41700 A11 2.02210 0.00000 0.00000 -0.00002 -0.00002 2.02208 A12 2.20236 0.00000 0.00000 0.00000 0.00000 2.20236 A13 2.06149 0.00000 0.00000 0.00004 0.00004 2.06153 A14 2.10779 0.00000 0.00000 -0.00002 -0.00002 2.10777 A15 2.10133 0.00000 0.00000 -0.00002 -0.00002 2.10131 A16 2.06153 0.00000 0.00000 -0.00004 -0.00004 2.06149 A17 2.10775 0.00001 0.00000 0.00006 0.00006 2.10781 A18 2.10132 0.00000 0.00000 -0.00001 -0.00001 2.10131 A19 2.19889 0.00000 0.00000 -0.00006 -0.00006 2.19883 A20 2.10143 0.00000 0.00000 0.00011 0.00011 2.10154 A21 1.86724 0.00000 0.00000 0.00003 0.00003 1.86727 A22 1.10977 0.00000 0.00000 -0.00004 -0.00004 1.10973 A23 2.19882 0.00000 0.00000 -0.00003 -0.00003 2.19879 A24 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A25 2.10159 0.00000 0.00000 -0.00007 -0.00007 2.10153 A26 1.10969 0.00000 0.00000 -0.00003 -0.00003 1.10965 A27 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35356 A28 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A29 2.02629 0.00001 0.00000 0.00003 0.00003 2.02632 A30 2.35358 0.00000 0.00000 -0.00002 -0.00002 2.35356 A31 1.90331 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A32 2.02629 0.00001 0.00000 0.00003 0.00003 2.02633 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87299 0.00000 0.00000 -0.00001 -0.00001 1.87298 A35 1.92411 0.00000 0.00000 0.00006 0.00006 1.92416 A36 1.98123 0.00000 0.00000 0.00001 0.00001 1.98124 A37 1.85517 0.00000 0.00000 -0.00016 -0.00016 1.85501 A38 1.90496 0.00001 0.00000 0.00024 0.00024 1.90520 A39 1.92043 -0.00001 0.00000 -0.00014 -0.00014 1.92029 A40 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A41 1.87296 0.00000 0.00000 0.00006 0.00006 1.87302 A42 1.92419 0.00000 0.00000 -0.00004 -0.00004 1.92415 A43 1.90507 0.00000 0.00000 0.00008 0.00008 1.90515 A44 1.92036 0.00000 0.00000 -0.00006 -0.00006 1.92030 A45 1.85507 0.00000 0.00000 -0.00006 -0.00006 1.85502 D1 2.94906 0.00000 0.00000 -0.00007 -0.00007 2.94899 D2 -0.02340 0.00000 0.00000 -0.00008 -0.00008 -0.02348 D3 1.63271 0.00000 0.00000 0.00002 0.00002 1.63274 D4 -1.33975 0.00000 0.00000 0.00001 0.00001 -1.33974 D5 -0.59956 0.00000 0.00000 -0.00014 -0.00014 -0.59970 D6 2.71116 0.00000 0.00000 -0.00015 -0.00015 2.71102 D7 -1.92969 0.00000 0.00000 0.00025 0.00025 -1.92943 D8 2.21660 0.00000 0.00000 0.00025 0.00025 2.21685 D9 0.19743 0.00000 0.00000 0.00035 0.00035 0.19779 D10 -1.53281 -0.00001 0.00000 0.00002 0.00002 -1.53279 D11 2.73709 0.00000 0.00000 0.00018 0.00018 2.73727 D12 0.57354 0.00000 0.00000 0.00032 0.00032 0.57386 D13 1.21993 -0.00001 0.00000 -0.00005 -0.00005 1.21988 D14 -0.79335 0.00000 0.00000 0.00011 0.00011 -0.79324 D15 -2.95691 0.00000 0.00000 0.00026 0.00026 -2.95665 D16 2.93501 -0.00001 0.00000 -0.00026 -0.00026 2.93474 D17 0.92173 0.00000 0.00000 -0.00010 -0.00010 0.92163 D18 -1.24183 0.00000 0.00000 0.00004 0.00004 -1.24179 D19 -2.94907 0.00000 0.00000 -0.00007 -0.00007 -2.94914 D20 0.02343 0.00000 0.00000 -0.00007 -0.00007 0.02336 D21 -1.63286 0.00000 0.00000 0.00002 0.00002 -1.63285 D22 1.33964 0.00000 0.00000 0.00002 0.00002 1.33966 D23 0.59976 0.00000 0.00000 -0.00014 -0.00014 0.59962 D24 -2.71092 0.00000 0.00000 -0.00014 -0.00014 -2.71106 D25 1.92908 0.00000 0.00000 0.00031 0.00031 1.92939 D26 -2.21725 0.00000 0.00000 0.00035 0.00035 -2.21690 D27 -0.19832 0.00001 0.00000 0.00048 0.00048 -0.19784 D28 -0.57413 0.00000 0.00000 0.00032 0.00032 -0.57381 D29 1.53235 0.00000 0.00000 0.00047 0.00047 1.53282 D30 -2.73765 0.00000 0.00000 0.00041 0.00041 -2.73723 D31 2.95653 0.00000 0.00000 0.00024 0.00024 2.95677 D32 -1.22018 0.00000 0.00000 0.00039 0.00039 -1.21979 D33 0.79301 0.00000 0.00000 0.00034 0.00034 0.79334 D34 1.24192 0.00000 0.00000 -0.00004 -0.00004 1.24188 D35 -2.93479 0.00000 0.00000 0.00011 0.00011 -2.93469 D36 -0.92160 0.00000 0.00000 0.00005 0.00005 -0.92155 D37 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 D38 2.97310 0.00000 0.00000 0.00006 0.00006 2.97317 D39 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97311 D40 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D41 -1.94507 0.00000 0.00000 0.00008 0.00008 -1.94499 D42 1.76133 0.00000 0.00000 -0.00011 -0.00011 1.76122 D43 0.00035 0.00000 0.00000 -0.00047 -0.00047 -0.00012 D44 -2.63780 0.00000 0.00000 -0.00025 -0.00025 -2.63805 D45 2.63820 0.00000 0.00000 -0.00027 -0.00027 2.63793 D46 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D47 -0.45714 0.00000 0.00000 0.00019 0.00019 -0.45695 D48 2.68156 0.00000 0.00000 0.00017 0.00017 2.68172 D49 -3.12877 0.00000 0.00000 0.00006 0.00006 -3.12871 D50 0.00993 0.00000 0.00000 0.00004 0.00004 0.00997 D51 1.94498 0.00000 0.00000 0.00012 0.00012 1.94510 D52 -1.76113 0.00000 0.00000 -0.00011 -0.00011 -1.76124 D53 3.12862 0.00000 0.00000 0.00009 0.00009 3.12871 D54 -0.01000 0.00000 0.00000 0.00004 0.00004 -0.00996 D55 0.45678 0.00000 0.00000 0.00029 0.00029 0.45707 D56 -2.68184 0.00000 0.00000 0.00024 0.00024 -2.68160 D57 -0.01619 0.00000 0.00000 -0.00001 -0.00001 -0.01620 D58 3.12312 0.00000 0.00000 -0.00003 -0.00003 3.12309 D59 0.01622 0.00000 0.00000 -0.00002 -0.00002 0.01620 D60 -3.12303 0.00000 0.00000 -0.00006 -0.00006 -3.12309 D61 0.00037 0.00000 0.00000 -0.00039 -0.00039 -0.00001 D62 -2.08790 0.00000 0.00000 -0.00053 -0.00053 -2.08843 D63 2.16598 0.00000 0.00000 -0.00047 -0.00047 2.16551 D64 2.08860 0.00000 0.00000 -0.00022 -0.00022 2.08838 D65 0.00033 0.00000 0.00000 -0.00036 -0.00036 -0.00003 D66 -2.02898 0.00000 0.00000 -0.00030 -0.00030 -2.02928 D67 -2.16518 0.00000 0.00000 -0.00035 -0.00035 -2.16553 D68 2.02973 -0.00001 0.00000 -0.00049 -0.00049 2.02924 D69 0.00042 0.00000 0.00000 -0.00044 -0.00044 -0.00001 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.185351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,12) 2.4236 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,10) 2.4232 -DE/DX = 0.0 ! ! R8 R(2,21) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,13) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2205 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R25 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4799 -DE/DX = 0.0 ! ! A2 A(4,1,12) 82.95 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7002 -DE/DX = 0.0 ! ! A4 A(5,1,12) 81.1973 -DE/DX = 0.0 ! ! A5 A(5,1,18) 115.8565 -DE/DX = 0.0 ! ! A6 A(12,1,18) 126.1827 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4797 -DE/DX = 0.0 ! ! A8 A(3,2,10) 82.9783 -DE/DX = 0.0 ! ! A9 A(3,2,21) 119.6946 -DE/DX = 0.0 ! ! A10 A(6,2,10) 81.1754 -DE/DX = 0.0 ! ! A11 A(6,2,21) 115.8578 -DE/DX = 0.0 ! ! A12 A(10,2,21) 126.186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1145 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7675 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3974 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1169 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7653 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3968 -DE/DX = 0.0 ! ! A19 A(10,9,11) 125.9873 -DE/DX = 0.0 ! ! A20 A(10,9,13) 120.4029 -DE/DX = 0.0 ! ! A21 A(11,9,13) 106.9847 -DE/DX = 0.0 ! ! A22 A(2,10,9) 63.5853 -DE/DX = 0.0 ! ! A23 A(9,11,12) 125.983 -DE/DX = 0.0 ! ! A24 A(9,11,14) 106.9867 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.4125 -DE/DX = 0.0 ! ! A26 A(1,12,11) 63.5804 -DE/DX = 0.0 ! ! A27 A(9,13,16) 134.8507 -DE/DX = 0.0 ! ! A28 A(9,13,17) 109.0512 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.0979 -DE/DX = 0.0 ! ! A30 A(11,14,15) 134.8503 -DE/DX = 0.0 ! ! A31 A(11,14,17) 109.0516 -DE/DX = 0.0 ! ! A32 A(15,14,17) 116.0979 -DE/DX = 0.0 ! ! A33 A(13,17,14) 107.917 -DE/DX = 0.0 ! ! A34 A(1,18,19) 107.3142 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.2432 -DE/DX = 0.0 ! ! A36 A(1,18,21) 113.5164 -DE/DX = 0.0 ! ! A37 A(19,18,20) 106.2934 -DE/DX = 0.0 ! ! A38 A(19,18,21) 109.1462 -DE/DX = 0.0 ! ! A39 A(20,18,21) 110.0325 -DE/DX = 0.0 ! ! A40 A(2,21,18) 113.5162 -DE/DX = 0.0 ! ! A41 A(2,21,22) 107.3127 -DE/DX = 0.0 ! ! A42 A(2,21,23) 110.2478 -DE/DX = 0.0 ! ! A43 A(18,21,22) 109.1527 -DE/DX = 0.0 ! ! A44 A(18,21,23) 110.0284 -DE/DX = 0.0 ! ! A45 A(22,21,23) 106.2879 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 168.9686 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.3409 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 93.5475 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -76.762 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -34.3523 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 155.3382 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -110.5629 -DE/DX = 0.0 ! ! D8 D(5,1,12,11) 127.002 -DE/DX = 0.0 ! ! D9 D(18,1,12,11) 11.3121 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -87.8237 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) 156.8239 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) 32.8612 -DE/DX = 0.0 ! ! D13 D(5,1,18,19) 69.8966 -DE/DX = 0.0 ! ! D14 D(5,1,18,20) -45.4557 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -169.4184 -DE/DX = 0.0 ! ! D16 D(12,1,18,19) 168.1634 -DE/DX = 0.0 ! ! D17 D(12,1,18,20) 52.8111 -DE/DX = 0.0 ! ! D18 D(12,1,18,21) -71.1516 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -168.9692 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) 1.3425 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) -93.5561 -DE/DX = 0.0 ! ! D22 D(10,2,3,7) 76.7556 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 34.3639 -DE/DX = 0.0 ! ! D24 D(21,2,3,7) -155.3244 -DE/DX = 0.0 ! ! D25 D(3,2,10,9) 110.5281 -DE/DX = 0.0 ! ! D26 D(6,2,10,9) -127.0391 -DE/DX = 0.0 ! ! D27 D(21,2,10,9) -11.3631 -DE/DX = 0.0 ! ! D28 D(3,2,21,18) -32.895 -DE/DX = 0.0 ! ! D29 D(3,2,21,22) 87.7971 -DE/DX = 0.0 ! ! D30 D(3,2,21,23) -156.8556 -DE/DX = 0.0 ! ! D31 D(6,2,21,18) 169.3966 -DE/DX = 0.0 ! ! D32 D(6,2,21,22) -69.9114 -DE/DX = 0.0 ! ! D33 D(6,2,21,23) 45.4359 -DE/DX = 0.0 ! ! D34 D(10,2,21,18) 71.1568 -DE/DX = 0.0 ! ! D35 D(10,2,21,22) -168.1512 -DE/DX = 0.0 ! ! D36 D(10,2,21,23) -52.8039 -DE/DX = 0.0 ! ! D37 D(2,3,4,1) -0.0003 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 170.3463 -DE/DX = 0.0 ! ! D39 D(7,3,4,1) -170.3492 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) -0.0026 -DE/DX = 0.0 ! ! D41 D(11,9,10,2) -111.4445 -DE/DX = 0.0 ! ! D42 D(13,9,10,2) 100.917 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0202 -DE/DX = 0.0 ! ! D44 D(10,9,11,14) -151.135 -DE/DX = 0.0 ! ! D45 D(13,9,11,12) 151.1577 -DE/DX = 0.0 ! ! D46 D(13,9,11,14) 0.0025 -DE/DX = 0.0 ! ! D47 D(10,9,13,16) -26.1925 -DE/DX = 0.0 ! ! D48 D(10,9,13,17) 153.642 -DE/DX = 0.0 ! ! D49 D(11,9,13,16) -179.2654 -DE/DX = 0.0 ! ! D50 D(11,9,13,17) 0.5691 -DE/DX = 0.0 ! ! D51 D(9,11,12,1) 111.4391 -DE/DX = 0.0 ! ! D52 D(14,11,12,1) -100.9052 -DE/DX = 0.0 ! ! D53 D(9,11,14,15) 179.2565 -DE/DX = 0.0 ! ! D54 D(9,11,14,17) -0.5732 -DE/DX = 0.0 ! ! D55 D(12,11,14,15) 26.1716 -DE/DX = 0.0 ! ! D56 D(12,11,14,17) -153.6581 -DE/DX = 0.0 ! ! D57 D(9,13,17,14) -0.9277 -DE/DX = 0.0 ! ! D58 D(16,13,17,14) 178.9417 -DE/DX = 0.0 ! ! D59 D(11,14,17,13) 0.9292 -DE/DX = 0.0 ! ! D60 D(15,14,17,13) -178.9364 -DE/DX = 0.0 ! ! D61 D(1,18,21,2) 0.0214 -DE/DX = 0.0 ! ! D62 D(1,18,21,22) -119.6279 -DE/DX = 0.0 ! ! D63 D(1,18,21,23) 124.1012 -DE/DX = 0.0 ! ! D64 D(19,18,21,2) 119.6682 -DE/DX = 0.0 ! ! D65 D(19,18,21,22) 0.0189 -DE/DX = 0.0 ! ! D66 D(19,18,21,23) -116.252 -DE/DX = 0.0 ! ! D67 D(20,18,21,2) -124.0557 -DE/DX = 0.0 ! ! D68 D(20,18,21,22) 116.295 -DE/DX = 0.0 ! ! D69 D(20,18,21,23) 0.0241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129287 5.761508 -2.132976 2 6 0 -4.429003 3.524744 -1.322410 3 6 0 -5.178040 4.543327 -1.910461 4 6 0 -4.508363 5.695746 -2.328076 5 1 0 -2.535510 6.561815 -2.604036 6 1 0 -4.876398 2.533272 -1.144146 7 1 0 -6.230310 4.381095 -2.184821 8 1 0 -5.027164 6.451512 -2.935146 9 6 0 -3.418492 3.051216 -3.183766 10 1 0 -4.359474 2.672437 -3.589700 11 6 0 -2.742741 4.214684 -3.605734 12 1 0 -3.068633 4.895473 -4.395727 13 6 0 -2.385466 2.109682 -2.672744 14 6 0 -1.293046 3.990571 -3.354975 15 8 0 -0.277342 4.642838 -3.535482 16 8 0 -2.403852 0.981519 -2.207349 17 8 0 -1.117283 2.715730 -2.779776 18 6 0 -2.522666 5.124200 -0.930776 19 1 0 -2.544302 5.885326 -0.101039 20 1 0 -1.438818 4.892897 -1.118347 21 6 0 -3.252585 3.868499 -0.475512 22 1 0 -3.628819 4.020215 0.575050 23 1 0 -2.537865 3.002057 -0.432357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710977 0.000000 3 C 2.393923 1.394407 0.000000 4 C 1.394361 2.393933 1.396760 0.000000 5 H 1.102252 3.801537 3.396808 2.172183 0.000000 6 H 3.801538 1.102251 2.172222 3.396820 4.882642 7 H 3.394787 2.172970 1.099484 2.171159 4.310780 8 H 2.172906 3.394803 2.171155 1.099486 2.515977 9 C 2.921212 2.170256 2.635092 2.985559 3.666067 10 H 3.630119 2.423194 2.643884 3.279369 4.407452 11 C 2.170506 2.921141 2.985404 2.635029 2.560345 12 H 2.423579 3.629709 3.278742 2.643566 2.504211 13 C 3.765693 2.828754 3.781821 4.181548 4.455190 14 C 2.828653 3.765972 4.181547 3.781588 2.952782 15 O 3.369278 4.835713 5.164052 4.524156 3.106346 16 O 4.835295 3.369324 4.524460 5.164057 5.595927 17 O 3.707192 3.707548 4.537132 4.536954 4.103002 18 C 1.489777 2.519079 2.889326 2.494415 2.206060 19 H 2.118090 3.258250 3.465767 2.975427 2.592818 20 H 2.154447 3.294646 3.838153 3.395603 2.489034 21 C 2.519102 1.489753 2.494363 2.889257 3.506959 22 H 3.258073 2.118051 2.975146 3.465421 4.214456 23 H 3.294913 2.154483 3.395707 3.838304 4.169901 6 7 8 9 10 6 H 0.000000 7 H 2.516055 0.000000 8 H 4.310802 2.509417 0.000000 9 C 2.560041 3.266924 3.769834 0.000000 10 H 2.503460 2.897107 3.893026 1.092567 0.000000 11 C 3.665932 3.769592 3.266753 1.410090 2.234414 12 H 4.406903 3.892158 2.896618 2.234398 2.694037 13 C 2.953098 4.492240 5.089097 1.488211 2.248157 14 C 4.455547 5.089042 4.491784 2.330069 3.345976 15 O 5.596434 6.109880 5.117862 3.538897 4.533125 16 O 3.106739 5.118536 6.110014 2.503304 2.931648 17 O 4.103599 5.410218 5.409933 2.360365 3.342103 18 C 3.506920 3.983900 3.471566 3.189942 4.056462 19 H 4.214618 4.493497 3.810162 4.277802 5.078214 20 H 4.169587 4.935352 4.313498 3.402477 4.423602 21 C 2.206053 3.471504 3.983828 2.833746 3.514816 22 H 2.592892 3.809840 4.493111 3.887402 4.437962 23 H 2.489004 4.313587 4.935514 2.889321 3.660017 11 12 13 14 15 11 C 0.000000 12 H 1.092597 0.000000 13 C 2.330053 3.346045 0.000000 14 C 1.488194 2.248270 2.279597 0.000000 15 O 2.503287 2.931749 3.406667 1.220529 0.000000 16 O 3.538881 4.533207 1.220526 3.406660 4.437481 17 O 2.360336 3.342207 1.409623 1.409598 2.233906 18 C 2.833911 3.515150 3.484335 2.945135 3.472417 19 H 3.887584 4.438364 4.571037 3.967850 4.298637 20 H 2.889166 3.660263 3.325443 2.416184 2.693343 21 C 3.190310 4.056674 2.945023 3.485112 4.337636 22 H 4.278073 5.078239 3.967900 4.571850 5.340087 23 H 3.403345 4.424369 2.416380 3.326925 4.175106 16 17 18 19 20 16 O 0.000000 17 O 2.233925 0.000000 18 C 4.336538 3.345838 0.000000 19 H 5.338875 4.388433 1.126163 0.000000 20 H 4.173259 2.757496 1.124015 1.800534 0.000000 21 C 3.471924 3.346345 1.522115 2.170135 2.179995 22 H 4.298368 4.389118 2.170223 2.260953 2.902632 23 H 2.692792 2.758698 2.179941 2.902249 2.292109 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124015 1.800471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.370330 1.355639 0.134791 2 6 0 -1.370958 -1.355338 0.133717 3 6 0 -2.306806 -0.697680 -0.663809 4 6 0 -2.306454 0.699080 -0.663234 5 1 0 -1.211265 2.441475 0.031748 6 1 0 -1.212417 -2.441167 0.029814 7 1 0 -2.915350 -1.253560 -1.391502 8 1 0 -2.914688 1.255857 -1.390504 9 6 0 0.291945 -0.704928 -1.099867 10 1 0 -0.066219 -1.346807 -1.908207 11 6 0 0.292160 0.705161 -1.099754 12 1 0 -0.066124 1.347230 -1.907931 13 6 0 1.424912 -1.139901 -0.238498 14 6 0 1.425271 1.139696 -0.238383 15 8 0 1.886364 2.218553 0.097996 16 8 0 1.885616 -2.218928 0.097860 17 8 0 2.077212 -0.000216 0.274006 18 6 0 -0.965511 0.760580 1.439192 19 1 0 -1.692330 1.129968 2.216063 20 1 0 0.045437 1.145091 1.745043 21 6 0 -0.966140 -0.761535 1.438662 22 1 0 -1.693494 -1.130985 2.215009 23 1 0 0.044387 -1.147018 1.744679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200996 0.8808517 0.6754173 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45667 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080724 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829383 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205208 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829369 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677310 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.677300 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263263 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263251 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264527 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151509 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892491 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151512 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897111 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892495 Mulliken charges: 1 1 C -0.080724 2 C -0.080729 3 C -0.148972 4 C -0.148965 5 H 0.138113 6 H 0.138102 7 H 0.140080 8 H 0.140076 9 C -0.205153 10 H 0.170617 11 C -0.205208 12 H 0.170631 13 C 0.322690 14 C 0.322700 15 O -0.263263 16 O -0.263251 17 O -0.264527 18 C -0.151509 19 H 0.102900 20 H 0.107509 21 C -0.151512 22 H 0.102889 23 H 0.107505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057389 2 C 0.057373 3 C -0.008892 4 C -0.008889 9 C -0.034535 11 C -0.034577 13 C 0.322690 14 C 0.322700 15 O -0.263263 16 O -0.263251 17 O -0.264527 18 C 0.058899 21 C 0.058882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0005 Z= -1.7786 Tot= 5.5640 N-N= 4.705607695285D+02 E-N=-8.432728689012D+02 KE=-4.715052671561D+01 1|1| IMPERIAL COLLEGE-CHWS-112|FTS|RAM1|ZDO|C10H10O3|LH2313|30-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||maleic_exo_ts_lh2313||0,1|C,-3.1292865053,5.7615075808,-2 .1329762563|C,-4.4290032892,3.5247435583,-1.3224095395|C,-5.1780397786 ,4.543326872,-1.9104609445|C,-4.5083633467,5.6957461735,-2.3280756972| H,-2.535510339,6.561814904,-2.6040357979|H,-4.876398451,2.5332718902,- 1.1441457971|H,-6.230310469,4.3810951416,-2.1848207594|H,-5.0271641394 ,6.451511651,-2.9351463101|C,-3.4184922049,3.0512160167,-3.1837662826| H,-4.3594741905,2.6724373461,-3.5897002491|C,-2.7427414695,4.214683770 2,-3.6057339722|H,-3.0686331682,4.8954729157,-4.3957271162|C,-2.385465 6631,2.1096822392,-2.6727443467|C,-1.2930463518,3.990571271,-3.3549753 748|O,-0.2773419373,4.6428379765,-3.535481748|O,-2.4038519953,0.981518 9089,-2.2073490596|O,-1.1172829536,2.7157300514,-2.7797760787|C,-2.522 6660713,5.1241996229,-0.9307760164|H,-2.5443019328,5.885325534,-0.1010 3948|H,-1.4388183094,4.8928966037,-1.1183471994|C,-3.252585197,3.86849 85362,-0.4755118768|H,-3.6288190735,4.0202153943,0.5750500203|H,-2.537 8650939,3.0020567018,-0.4323570976||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0504198|RMSD=9.585e-009|RMSF=1.144e-005|Dipole=-1.8781944,1.121 2357,0.0843244|PG=C01 [X(C10H10O3)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:17:13 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" -------------------- maleic_exo_ts_lh2313 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1292865053,5.7615075808,-2.1329762563 C,0,-4.4290032892,3.5247435583,-1.3224095395 C,0,-5.1780397786,4.543326872,-1.9104609445 C,0,-4.5083633467,5.6957461735,-2.3280756972 H,0,-2.535510339,6.561814904,-2.6040357979 H,0,-4.876398451,2.5332718902,-1.1441457971 H,0,-6.230310469,4.3810951416,-2.1848207594 H,0,-5.0271641394,6.451511651,-2.9351463101 C,0,-3.4184922049,3.0512160167,-3.1837662826 H,0,-4.3594741905,2.6724373461,-3.5897002491 C,0,-2.7427414695,4.2146837702,-3.6057339722 H,0,-3.0686331682,4.8954729157,-4.3957271162 C,0,-2.3854656631,2.1096822392,-2.6727443467 C,0,-1.2930463518,3.990571271,-3.3549753748 O,0,-0.2773419373,4.6428379765,-3.535481748 O,0,-2.4038519953,0.9815189089,-2.2073490596 O,0,-1.1172829536,2.7157300514,-2.7797760787 C,0,-2.5226660713,5.1241996229,-0.9307760164 H,0,-2.5443019328,5.885325534,-0.10103948 H,0,-1.4388183094,4.8928966037,-1.1183471994 C,0,-3.252585197,3.8684985362,-0.4755118768 H,0,-3.6288190735,4.0202153943,0.5750500203 H,0,-2.5378650939,3.0020567018,-0.4323570976 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1023 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.4236 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.4232 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2205 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.124 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.4799 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 82.95 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.7002 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 81.1973 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 115.8565 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 126.1827 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.4797 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 82.9783 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 119.6946 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 81.1754 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 115.8578 calculate D2E/DX2 analytically ! ! A12 A(10,2,21) 126.186 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1145 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7675 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3974 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1169 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.7653 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3968 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 125.9873 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 120.4029 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 106.9847 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 63.5853 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 125.983 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 106.9867 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.4125 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 63.5804 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 134.8507 calculate D2E/DX2 analytically ! ! A28 A(9,13,17) 109.0512 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.0979 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 134.8503 calculate D2E/DX2 analytically ! ! A31 A(11,14,17) 109.0516 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 116.0979 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 107.917 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 107.3142 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 110.2432 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 113.5164 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 106.2934 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 109.1462 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 110.0325 calculate D2E/DX2 analytically ! ! A40 A(2,21,18) 113.5162 calculate D2E/DX2 analytically ! ! A41 A(2,21,22) 107.3127 calculate D2E/DX2 analytically ! ! A42 A(2,21,23) 110.2478 calculate D2E/DX2 analytically ! ! A43 A(18,21,22) 109.1527 calculate D2E/DX2 analytically ! ! A44 A(18,21,23) 110.0284 calculate D2E/DX2 analytically ! ! A45 A(22,21,23) 106.2879 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 168.9686 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -1.3409 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 93.5475 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -76.762 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -34.3523 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 155.3382 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -110.5629 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,11) 127.002 calculate D2E/DX2 analytically ! ! D9 D(18,1,12,11) 11.3121 calculate D2E/DX2 analytically ! ! D10 D(4,1,18,19) -87.8237 calculate D2E/DX2 analytically ! ! D11 D(4,1,18,20) 156.8239 calculate D2E/DX2 analytically ! ! D12 D(4,1,18,21) 32.8612 calculate D2E/DX2 analytically ! ! D13 D(5,1,18,19) 69.8966 calculate D2E/DX2 analytically ! ! D14 D(5,1,18,20) -45.4557 calculate D2E/DX2 analytically ! ! D15 D(5,1,18,21) -169.4184 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,19) 168.1634 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,20) 52.8111 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,21) -71.1516 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -168.9692 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) 1.3425 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,4) -93.5561 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,7) 76.7556 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 34.3639 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,7) -155.3244 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,9) 110.5281 calculate D2E/DX2 analytically ! ! D26 D(6,2,10,9) -127.0391 calculate D2E/DX2 analytically ! ! D27 D(21,2,10,9) -11.3631 calculate D2E/DX2 analytically ! ! D28 D(3,2,21,18) -32.895 calculate D2E/DX2 analytically ! ! D29 D(3,2,21,22) 87.7971 calculate D2E/DX2 analytically ! ! D30 D(3,2,21,23) -156.8556 calculate D2E/DX2 analytically ! ! D31 D(6,2,21,18) 169.3966 calculate D2E/DX2 analytically ! ! D32 D(6,2,21,22) -69.9114 calculate D2E/DX2 analytically ! ! D33 D(6,2,21,23) 45.4359 calculate D2E/DX2 analytically ! ! D34 D(10,2,21,18) 71.1568 calculate D2E/DX2 analytically ! ! D35 D(10,2,21,22) -168.1512 calculate D2E/DX2 analytically ! ! D36 D(10,2,21,23) -52.8039 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,1) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 170.3463 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,1) -170.3492 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,8) -0.0026 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,2) -111.4445 calculate D2E/DX2 analytically ! ! D42 D(13,9,10,2) 100.917 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0202 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,14) -151.135 calculate D2E/DX2 analytically ! ! D45 D(13,9,11,12) 151.1577 calculate D2E/DX2 analytically ! ! D46 D(13,9,11,14) 0.0025 calculate D2E/DX2 analytically ! ! D47 D(10,9,13,16) -26.1925 calculate D2E/DX2 analytically ! ! D48 D(10,9,13,17) 153.642 calculate D2E/DX2 analytically ! ! D49 D(11,9,13,16) -179.2654 calculate D2E/DX2 analytically ! ! D50 D(11,9,13,17) 0.5691 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,1) 111.4391 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,1) -100.9052 calculate D2E/DX2 analytically ! ! D53 D(9,11,14,15) 179.2565 calculate D2E/DX2 analytically ! ! D54 D(9,11,14,17) -0.5732 calculate D2E/DX2 analytically ! ! D55 D(12,11,14,15) 26.1716 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,17) -153.6581 calculate D2E/DX2 analytically ! ! D57 D(9,13,17,14) -0.9277 calculate D2E/DX2 analytically ! ! D58 D(16,13,17,14) 178.9417 calculate D2E/DX2 analytically ! ! D59 D(11,14,17,13) 0.9292 calculate D2E/DX2 analytically ! ! D60 D(15,14,17,13) -178.9364 calculate D2E/DX2 analytically ! ! D61 D(1,18,21,2) 0.0214 calculate D2E/DX2 analytically ! ! D62 D(1,18,21,22) -119.6279 calculate D2E/DX2 analytically ! ! D63 D(1,18,21,23) 124.1012 calculate D2E/DX2 analytically ! ! D64 D(19,18,21,2) 119.6682 calculate D2E/DX2 analytically ! ! D65 D(19,18,21,22) 0.0189 calculate D2E/DX2 analytically ! ! D66 D(19,18,21,23) -116.252 calculate D2E/DX2 analytically ! ! D67 D(20,18,21,2) -124.0557 calculate D2E/DX2 analytically ! ! D68 D(20,18,21,22) 116.295 calculate D2E/DX2 analytically ! ! D69 D(20,18,21,23) 0.0241 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129287 5.761508 -2.132976 2 6 0 -4.429003 3.524744 -1.322410 3 6 0 -5.178040 4.543327 -1.910461 4 6 0 -4.508363 5.695746 -2.328076 5 1 0 -2.535510 6.561815 -2.604036 6 1 0 -4.876398 2.533272 -1.144146 7 1 0 -6.230310 4.381095 -2.184821 8 1 0 -5.027164 6.451512 -2.935146 9 6 0 -3.418492 3.051216 -3.183766 10 1 0 -4.359474 2.672437 -3.589700 11 6 0 -2.742741 4.214684 -3.605734 12 1 0 -3.068633 4.895473 -4.395727 13 6 0 -2.385466 2.109682 -2.672744 14 6 0 -1.293046 3.990571 -3.354975 15 8 0 -0.277342 4.642838 -3.535482 16 8 0 -2.403852 0.981519 -2.207349 17 8 0 -1.117283 2.715730 -2.779776 18 6 0 -2.522666 5.124200 -0.930776 19 1 0 -2.544302 5.885326 -0.101039 20 1 0 -1.438818 4.892897 -1.118347 21 6 0 -3.252585 3.868499 -0.475512 22 1 0 -3.628819 4.020215 0.575050 23 1 0 -2.537865 3.002057 -0.432357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710977 0.000000 3 C 2.393923 1.394407 0.000000 4 C 1.394361 2.393933 1.396760 0.000000 5 H 1.102252 3.801537 3.396808 2.172183 0.000000 6 H 3.801538 1.102251 2.172222 3.396820 4.882642 7 H 3.394787 2.172970 1.099484 2.171159 4.310780 8 H 2.172906 3.394803 2.171155 1.099486 2.515977 9 C 2.921212 2.170256 2.635092 2.985559 3.666067 10 H 3.630119 2.423194 2.643884 3.279369 4.407452 11 C 2.170506 2.921141 2.985404 2.635029 2.560345 12 H 2.423579 3.629709 3.278742 2.643566 2.504211 13 C 3.765693 2.828754 3.781821 4.181548 4.455190 14 C 2.828653 3.765972 4.181547 3.781588 2.952782 15 O 3.369278 4.835713 5.164052 4.524156 3.106346 16 O 4.835295 3.369324 4.524460 5.164057 5.595927 17 O 3.707192 3.707548 4.537132 4.536954 4.103002 18 C 1.489777 2.519079 2.889326 2.494415 2.206060 19 H 2.118090 3.258250 3.465767 2.975427 2.592818 20 H 2.154447 3.294646 3.838153 3.395603 2.489034 21 C 2.519102 1.489753 2.494363 2.889257 3.506959 22 H 3.258073 2.118051 2.975146 3.465421 4.214456 23 H 3.294913 2.154483 3.395707 3.838304 4.169901 6 7 8 9 10 6 H 0.000000 7 H 2.516055 0.000000 8 H 4.310802 2.509417 0.000000 9 C 2.560041 3.266924 3.769834 0.000000 10 H 2.503460 2.897107 3.893026 1.092567 0.000000 11 C 3.665932 3.769592 3.266753 1.410090 2.234414 12 H 4.406903 3.892158 2.896618 2.234398 2.694037 13 C 2.953098 4.492240 5.089097 1.488211 2.248157 14 C 4.455547 5.089042 4.491784 2.330069 3.345976 15 O 5.596434 6.109880 5.117862 3.538897 4.533125 16 O 3.106739 5.118536 6.110014 2.503304 2.931648 17 O 4.103599 5.410218 5.409933 2.360365 3.342103 18 C 3.506920 3.983900 3.471566 3.189942 4.056462 19 H 4.214618 4.493497 3.810162 4.277802 5.078214 20 H 4.169587 4.935352 4.313498 3.402477 4.423602 21 C 2.206053 3.471504 3.983828 2.833746 3.514816 22 H 2.592892 3.809840 4.493111 3.887402 4.437962 23 H 2.489004 4.313587 4.935514 2.889321 3.660017 11 12 13 14 15 11 C 0.000000 12 H 1.092597 0.000000 13 C 2.330053 3.346045 0.000000 14 C 1.488194 2.248270 2.279597 0.000000 15 O 2.503287 2.931749 3.406667 1.220529 0.000000 16 O 3.538881 4.533207 1.220526 3.406660 4.437481 17 O 2.360336 3.342207 1.409623 1.409598 2.233906 18 C 2.833911 3.515150 3.484335 2.945135 3.472417 19 H 3.887584 4.438364 4.571037 3.967850 4.298637 20 H 2.889166 3.660263 3.325443 2.416184 2.693343 21 C 3.190310 4.056674 2.945023 3.485112 4.337636 22 H 4.278073 5.078239 3.967900 4.571850 5.340087 23 H 3.403345 4.424369 2.416380 3.326925 4.175106 16 17 18 19 20 16 O 0.000000 17 O 2.233925 0.000000 18 C 4.336538 3.345838 0.000000 19 H 5.338875 4.388433 1.126163 0.000000 20 H 4.173259 2.757496 1.124015 1.800534 0.000000 21 C 3.471924 3.346345 1.522115 2.170135 2.179995 22 H 4.298368 4.389118 2.170223 2.260953 2.902632 23 H 2.692792 2.758698 2.179941 2.902249 2.292109 21 22 23 21 C 0.000000 22 H 1.126166 0.000000 23 H 1.124015 1.800471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -1.370330 1.355639 0.134791 2 6 0 -1.370958 -1.355338 0.133717 3 6 0 -2.306806 -0.697680 -0.663809 4 6 0 -2.306454 0.699080 -0.663234 5 1 0 -1.211265 2.441475 0.031748 6 1 0 -1.212417 -2.441167 0.029814 7 1 0 -2.915350 -1.253560 -1.391502 8 1 0 -2.914688 1.255857 -1.390504 9 6 0 0.291945 -0.704928 -1.099867 10 1 0 -0.066219 -1.346807 -1.908207 11 6 0 0.292160 0.705161 -1.099754 12 1 0 -0.066124 1.347230 -1.907931 13 6 0 1.424912 -1.139901 -0.238498 14 6 0 1.425271 1.139696 -0.238383 15 8 0 1.886364 2.218553 0.097996 16 8 0 1.885616 -2.218928 0.097860 17 8 0 2.077212 -0.000216 0.274006 18 6 0 -0.965511 0.760580 1.439192 19 1 0 -1.692330 1.129968 2.216063 20 1 0 0.045437 1.145091 1.745043 21 6 0 -0.966140 -0.761535 1.438662 22 1 0 -1.693494 -1.130985 2.215009 23 1 0 0.044387 -1.147018 1.744679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200996 0.8808517 0.6754173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607695285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\maleic_exo_ts_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198305278E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-09 Max=8.95D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45667 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080724 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829383 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205208 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829369 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677310 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.677300 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263263 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263251 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264527 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151509 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892491 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151512 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897111 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892495 Mulliken charges: 1 1 C -0.080724 2 C -0.080729 3 C -0.148972 4 C -0.148965 5 H 0.138113 6 H 0.138102 7 H 0.140080 8 H 0.140076 9 C -0.205153 10 H 0.170617 11 C -0.205208 12 H 0.170631 13 C 0.322690 14 C 0.322700 15 O -0.263263 16 O -0.263251 17 O -0.264527 18 C -0.151509 19 H 0.102900 20 H 0.107509 21 C -0.151512 22 H 0.102889 23 H 0.107505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057389 2 C 0.057373 3 C -0.008892 4 C -0.008889 9 C -0.034535 11 C -0.034576 13 C 0.322690 14 C 0.322700 15 O -0.263263 16 O -0.263251 17 O -0.264527 18 C 0.058899 21 C 0.058882 APT charges: 1 1 C -0.119367 2 C -0.119524 3 C -0.157068 4 C -0.157103 5 H 0.098355 6 H 0.098364 7 H 0.140659 8 H 0.140646 9 C -0.135943 10 H 0.094437 11 C -0.136189 12 H 0.094469 13 C 1.154931 14 C 1.155080 15 O -0.718186 16 O -0.718137 17 O -0.819615 18 C -0.063193 19 H 0.058140 20 H 0.057118 21 C -0.063137 22 H 0.058123 23 H 0.057122 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021013 2 C -0.021160 3 C -0.016409 4 C -0.016458 9 C -0.041506 11 C -0.041720 13 C 1.154931 14 C 1.155080 15 O -0.718186 16 O -0.718137 17 O -0.819615 18 C 0.052065 21 C 0.052108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0005 Z= -1.7786 Tot= 5.5640 N-N= 4.705607695285D+02 E-N=-8.432728688709D+02 KE=-4.715052671634D+01 Exact polarizability: 112.808 0.006 122.736 7.070 0.006 70.263 Approx polarizability: 87.612 0.009 117.865 8.108 0.009 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1940 -2.1703 -1.2529 -0.1258 -0.0046 1.0915 Low frequencies --- 1.7047 60.8563 123.8437 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3343174 16.5289022 8.9847672 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1940 60.8562 123.8437 Red. masses -- 7.0435 4.4900 7.1635 Frc consts -- 2.7375 0.0098 0.0647 IR Inten -- 96.8827 0.5531 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 0.09 -0.04 0.12 0.15 0.06 -0.03 2 6 0.32 0.07 -0.16 -0.09 -0.04 -0.12 -0.15 0.06 0.03 3 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 4 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 0.08 0.15 -0.02 5 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 6 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 7 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 8 1 -0.18 0.05 0.18 0.07 0.20 0.13 0.15 0.21 -0.04 9 6 -0.25 -0.13 0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 10 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 11 6 -0.25 0.12 0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 12 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 13 6 -0.02 0.00 -0.01 0.00 0.04 0.09 0.11 -0.07 0.00 14 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 15 8 0.01 0.00 0.00 0.01 0.07 -0.19 -0.33 -0.01 0.11 16 8 0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.11 17 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.05 0.04 0.00 19 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 0.02 0.09 -0.05 20 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 0.05 -0.02 0.06 21 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 -0.04 0.04 0.00 22 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 23 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 4 5 6 A A A Frequencies -- 139.1984 167.4371 218.9374 Red. masses -- 8.3684 14.3918 4.4353 Frc consts -- 0.0955 0.2377 0.1253 IR Inten -- 4.1527 0.3646 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 2 6 -0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 3 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 4 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 5 1 -0.18 0.00 0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 6 1 -0.18 0.00 0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 7 1 -0.05 0.00 -0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 8 1 -0.04 0.00 -0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 9 6 -0.03 0.00 0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 10 1 -0.04 0.01 0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 11 6 -0.03 0.00 0.20 -0.01 0.00 0.09 0.01 0.10 0.00 12 1 -0.04 -0.01 0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 13 6 0.11 0.00 0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 14 6 0.11 0.00 0.03 0.11 0.00 -0.06 0.04 0.07 0.03 15 8 0.29 -0.01 -0.19 -0.14 0.00 0.29 0.04 0.05 0.08 16 8 0.29 0.01 -0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 17 8 0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 18 6 -0.24 0.00 0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 19 1 -0.26 0.01 0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 20 1 -0.24 -0.01 0.05 -0.10 0.00 -0.01 0.22 -0.20 -0.16 21 6 -0.24 0.00 0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 22 1 -0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 23 1 -0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 7 8 9 A A A Frequencies -- 234.7685 257.8465 359.4502 Red. masses -- 3.8325 1.9106 3.0034 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3477 0.1317 2.8117 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 6 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 7 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 8 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 9 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 10 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 11 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 12 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 13 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 14 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 15 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 16 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 17 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 18 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 19 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 20 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 21 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 22 1 -0.23 -0.01 0.05 -0.40 0.21 -0.14 -0.33 -0.01 -0.12 23 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6233 446.5801 500.8274 Red. masses -- 11.0304 7.0458 2.1240 Frc consts -- 0.9916 0.8279 0.3139 IR Inten -- 19.5835 0.0296 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 5 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 8 1 -0.15 0.00 0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 9 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 10 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 11 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 12 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 14 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 15 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 16 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 17 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 18 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 19 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 20 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 21 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 22 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 23 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 13 14 15 A A A Frequencies -- 554.9198 581.9282 601.5037 Red. masses -- 6.2300 5.5738 5.5638 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4603 0.4704 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 5 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 7 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 8 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 9 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 10 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 11 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 -0.04 -0.01 0.04 12 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 13 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 14 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 15 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 16 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 18 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 19 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 20 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 21 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 22 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 23 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 674.2278 698.1123 734.5409 Red. masses -- 6.7835 12.1764 6.0667 Frc consts -- 1.8169 3.4964 1.9286 IR Inten -- 9.2687 0.8730 4.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 6 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 7 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 8 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 9 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 10 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 11 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 12 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 13 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 14 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 15 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 16 8 0.05 0.05 -0.08 0.13 -0.38 0.07 0.09 -0.11 -0.02 17 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 18 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 19 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 20 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 22 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 23 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 771.5490 802.3471 819.7984 Red. masses -- 5.8268 1.1455 1.2140 Frc consts -- 2.0437 0.4345 0.4807 IR Inten -- 7.5744 72.0953 0.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 5 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 8 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 9 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 10 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 11 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 12 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 13 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 14 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 15 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 19 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 20 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 21 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 22 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 23 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 22 23 24 A A A Frequencies -- 877.5819 891.9631 971.0946 Red. masses -- 1.5092 1.1532 1.4859 Frc consts -- 0.6848 0.5405 0.8256 IR Inten -- 1.2854 13.6273 1.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 6 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 8 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 9 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 10 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 11 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 12 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 13 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 14 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 15 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 19 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 20 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 21 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 22 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 23 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 25 26 27 A A A Frequencies -- 976.7700 984.8556 996.8665 Red. masses -- 1.3222 1.4599 2.0532 Frc consts -- 0.7432 0.8343 1.2022 IR Inten -- 0.0544 2.7291 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 4 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 6 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 7 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 8 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 9 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 10 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 11 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 12 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 13 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 14 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 19 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 20 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 21 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 22 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 23 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 28 29 30 A A A Frequencies -- 1059.1572 1063.8277 1069.0190 Red. masses -- 1.6383 2.0733 2.1174 Frc consts -- 1.0828 1.3825 1.4257 IR Inten -- 0.0571 1.9134 18.9752 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 2 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 0.01 0.02 0.00 3 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 5 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 6 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 7 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 8 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 9 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 10 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 0.46 -0.38 0.23 11 6 0.00 0.00 -0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 12 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 -0.46 -0.38 -0.23 13 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.05 14 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 0.03 0.05 15 8 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 17 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 18 6 -0.13 0.00 -0.02 0.03 0.14 0.12 0.03 0.00 0.02 19 1 0.21 0.04 0.24 0.04 0.18 0.08 -0.03 -0.04 -0.02 20 1 -0.01 0.11 -0.45 0.01 0.18 0.08 0.01 -0.07 0.13 21 6 0.13 0.00 0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 22 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 23 1 0.01 0.11 0.45 0.01 -0.18 0.08 -0.01 -0.07 -0.14 31 32 33 A A A Frequencies -- 1095.9849 1099.5894 1101.8372 Red. masses -- 1.1739 5.1307 1.6995 Frc consts -- 0.8308 3.6550 1.2156 IR Inten -- 3.2079 2.8607 9.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 7 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 8 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 9 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 10 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 11 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 12 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 13 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 14 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 15 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 16 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 17 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 18 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 19 1 0.00 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 20 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 21 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 22 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 23 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 34 35 36 A A A Frequencies -- 1160.6276 1167.5069 1182.3579 Red. masses -- 1.1604 1.1564 1.2247 Frc consts -- 0.9210 0.9287 1.0087 IR Inten -- 1.3448 3.2208 0.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 2 6 0.03 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 3 6 0.03 0.03 0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 4 6 0.03 -0.03 0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 5 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 6 1 -0.12 0.02 -0.08 0.06 0.00 0.12 0.20 -0.06 0.38 7 1 0.03 0.01 0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 8 1 0.03 -0.01 0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.09 0.03 0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 11 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 13 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 19 1 0.09 -0.38 0.29 0.02 -0.51 0.17 0.05 -0.10 0.12 20 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 21 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 0.02 0.05 22 1 0.09 0.39 0.29 -0.02 -0.51 -0.17 0.05 0.10 0.12 23 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 37 38 39 A A A Frequencies -- 1198.7514 1203.0810 1208.3431 Red. masses -- 1.4698 1.5013 2.0428 Frc consts -- 1.2444 1.2803 1.7573 IR Inten -- 90.8533 0.8588 163.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 2 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 3 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 4 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 5 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 0.25 0.01 0.42 6 1 -0.31 0.01 -0.47 -0.11 0.10 -0.21 -0.25 0.02 -0.42 7 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 0.10 -0.25 0.09 8 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 -0.10 -0.25 -0.09 9 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 10 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 11 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 12 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 0.21 0.21 0.11 13 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 0.10 0.07 14 6 0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 15 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 16 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 17 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 18 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 19 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 20 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 21 6 -0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 22 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 23 1 0.03 0.18 0.06 0.01 0.06 -0.04 0.04 0.19 0.07 40 41 42 A A A Frequencies -- 1242.7440 1303.9743 1335.8894 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6392 1.3887 IR Inten -- 3.2039 0.0550 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 6 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 7 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 8 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 9 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 10 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 11 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 12 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 13 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 19 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 20 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 21 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 22 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 23 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5874 1401.5256 1409.3505 Red. masses -- 8.1477 1.1166 3.5029 Frc consts -- 9.2962 1.2923 4.0993 IR Inten -- 220.4480 5.3828 1.5278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 5 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 6 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 7 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 9 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 11 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 13 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 19 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.18 20 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 21 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 22 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.18 23 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 46 47 48 A A A Frequencies -- 1415.1846 1442.3839 1470.7707 Red. masses -- 1.1210 2.2876 6.0528 Frc consts -- 1.3228 2.8041 7.7144 IR Inten -- 3.2382 2.8761 95.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.07 -0.08 -0.02 -0.06 -0.18 2 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 3 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 4 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 5 1 0.00 -0.01 -0.01 0.05 0.07 0.03 -0.13 -0.01 0.11 6 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 7 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 8 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 10 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 12 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 14 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 19 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 20 1 -0.23 0.23 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 21 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 22 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 23 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 49 50 51 A A A Frequencies -- 1544.1389 1665.7013 1691.7441 Red. masses -- 4.5784 9.5864 8.3912 Frc consts -- 6.4319 15.6711 14.1495 IR Inten -- 1.9028 14.3228 17.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 2 6 -0.17 0.01 -0.22 0.11 -0.13 0.17 -0.26 0.13 -0.31 3 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 4 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 5 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 7 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 8 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 9 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 10 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 11 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 -0.01 -0.01 12 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 -0.03 0.08 0.00 -0.02 -0.02 -0.03 0.01 -0.08 19 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 20 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 21 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 22 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 23 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 52 53 54 A A A Frequencies -- 2098.6846 2176.0666 2980.7576 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1420 35.9093 5.6900 IR Inten -- 632.3343 202.3282 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 13 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 14 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 15 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 16 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 20 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 23 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4331 3071.9360 3073.1738 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0998 11.7117 4.7078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.02 0.02 0.02 0.03 -0.01 -0.03 -0.03 19 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 -0.30 0.14 0.30 20 1 -0.38 -0.16 -0.14 -0.51 -0.18 -0.14 0.49 0.17 0.13 21 6 0.06 0.00 -0.02 0.02 -0.02 0.03 0.01 -0.03 0.03 22 1 -0.34 -0.19 0.39 0.30 0.13 -0.29 0.31 0.14 -0.31 23 1 -0.38 0.16 -0.14 -0.50 0.18 -0.13 -0.50 0.18 -0.13 58 59 60 A A A Frequencies -- 3165.1906 3166.3587 3186.6725 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7021 4.6715 32.5160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 5 1 0.10 0.69 -0.07 0.10 0.67 -0.07 0.02 0.11 -0.01 6 1 -0.10 0.68 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 7 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 8 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8709 3224.4741 3230.5737 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2489 46.3464 82.8091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 10 1 -0.01 -0.02 -0.02 -0.23 -0.41 -0.51 0.24 0.42 0.53 11 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 12 1 -0.01 0.02 -0.02 0.24 -0.42 0.53 0.23 -0.41 0.51 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.175322048.859292672.03869 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 -0.00001 Z -0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22010 0.88085 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.5 (Joules/Mol) 116.27808 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.18 200.28 240.90 315.00 (Kelvin) 337.78 370.98 517.17 562.02 642.53 720.58 798.40 837.26 865.43 970.06 1004.43 1056.84 1110.09 1154.40 1179.51 1262.64 1283.33 1397.19 1405.35 1416.99 1434.27 1523.89 1530.61 1538.08 1576.88 1582.06 1585.30 1669.88 1679.78 1701.15 1724.73 1730.96 1738.53 1788.03 1876.13 1922.04 2002.18 2016.48 2027.74 2036.13 2075.27 2116.11 2221.67 2396.57 2434.04 3019.54 3130.87 4288.64 4321.26 4419.83 4421.61 4554.00 4555.68 4584.91 4599.58 4639.29 4648.07 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165092D-68 -68.782273 -158.377037 Total V=0 0.281869D+17 16.450047 37.877633 Vib (Bot) 0.173531D-82 -82.760623 -190.563376 Vib (Bot) 1 0.339295D+01 0.530577 1.221699 Vib (Bot) 2 0.164863D+01 0.217124 0.499947 Vib (Bot) 3 0.146108D+01 0.164673 0.379174 Vib (Bot) 4 0.120459D+01 0.080840 0.186141 Vib (Bot) 5 0.903873D+00 -0.043892 -0.101066 Vib (Bot) 6 0.837182D+00 -0.077180 -0.177714 Vib (Bot) 7 0.754079D+00 -0.122583 -0.282258 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459397D+00 -0.337812 -0.777841 Vib (Bot) 10 0.385065D+00 -0.414466 -0.954343 Vib (Bot) 11 0.327922D+00 -0.484229 -1.114979 Vib (Bot) 12 0.281465D+00 -0.550576 -1.267747 Vib (Bot) 13 0.261351D+00 -0.582775 -1.341889 Vib (Bot) 14 0.247860D+00 -0.605793 -1.394891 Vib (V=0) 0.296277D+03 2.471697 5.691294 Vib (V=0) 1 0.392959D+01 0.594347 1.368536 Vib (V=0) 2 0.222279D+01 0.346898 0.798761 Vib (V=0) 3 0.204426D+01 0.310537 0.715037 Vib (V=0) 4 0.180424D+01 0.256294 0.590139 Vib (V=0) 5 0.153295D+01 0.185528 0.427194 Vib (V=0) 6 0.147513D+01 0.168830 0.388744 Vib (V=0) 7 0.140478D+01 0.147610 0.339884 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071515 0.164669 Vib (V=0) 10 0.113109D+01 0.053497 0.123182 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018208 -0.000002448 0.000002378 2 6 -0.000022315 0.000013415 -0.000008786 3 6 0.000017688 -0.000015995 0.000013905 4 6 -0.000009050 -0.000003547 0.000005408 5 1 0.000002434 -0.000003655 -0.000000677 6 1 0.000000454 0.000000417 0.000002530 7 1 0.000001217 0.000000681 -0.000002055 8 1 -0.000004798 -0.000000454 0.000000723 9 6 0.000003874 -0.000026370 0.000004147 10 1 -0.000008671 0.000003595 -0.000013497 11 6 0.000006173 0.000026578 -0.000008991 12 1 0.000007044 -0.000011034 0.000009944 13 6 -0.000007276 0.000010490 0.000004190 14 6 -0.000014440 0.000017849 -0.000013838 15 8 0.000014355 0.000018228 -0.000002986 16 8 -0.000005359 -0.000019379 0.000005636 17 8 0.000007662 -0.000022284 0.000007051 18 6 -0.000034817 -0.000006298 -0.000003267 19 1 0.000015485 0.000007694 -0.000003725 20 1 -0.000005485 -0.000004175 0.000010320 21 6 0.000014365 0.000017860 -0.000009310 22 1 0.000002469 -0.000004945 0.000003323 23 1 0.000000783 0.000003778 -0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034817 RMS 0.000011437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033478 RMS 0.000006480 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13531 0.00246 0.00600 0.00991 0.01044 Eigenvalues --- 0.01136 0.01274 0.01352 0.01774 0.01858 Eigenvalues --- 0.01995 0.02434 0.02513 0.02944 0.03385 Eigenvalues --- 0.03680 0.03754 0.03955 0.04211 0.04505 Eigenvalues --- 0.05356 0.05660 0.06376 0.07004 0.07662 Eigenvalues --- 0.07820 0.08155 0.08283 0.08382 0.09650 Eigenvalues --- 0.10613 0.11133 0.11626 0.12770 0.15493 Eigenvalues --- 0.17145 0.17607 0.19895 0.24023 0.28488 Eigenvalues --- 0.31428 0.31457 0.31857 0.32138 0.33201 Eigenvalues --- 0.33943 0.35163 0.35361 0.36242 0.36304 Eigenvalues --- 0.36940 0.39623 0.39834 0.40354 0.41348 Eigenvalues --- 0.43056 0.45038 0.53549 0.55756 0.62628 Eigenvalues --- 0.70346 1.17551 1.18735 Eigenvectors required to have negative eigenvalues: R7 R3 A22 A26 R13 1 0.33312 0.33308 0.28470 0.28460 -0.21735 D44 D45 D41 D51 R9 1 -0.19934 0.19926 0.19615 -0.19608 0.17619 Angle between quadratic step and forces= 74.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028361 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00001 0.00000 0.00003 0.00003 2.63499 R2 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R3 4.57990 0.00000 0.00000 -0.00021 -0.00021 4.57969 R4 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R5 2.63505 -0.00003 0.00000 -0.00006 -0.00006 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.57917 0.00001 0.00000 0.00051 0.00051 4.57969 R8 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R9 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R13 2.66468 0.00002 0.00000 0.00004 0.00004 2.66472 R14 2.81231 0.00000 0.00000 -0.00004 -0.00004 2.81227 R15 2.06471 -0.00002 0.00000 -0.00004 -0.00004 2.06467 R16 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R17 2.30646 0.00002 0.00000 0.00002 0.00002 2.30648 R18 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R19 2.30646 0.00002 0.00000 0.00001 0.00001 2.30648 R20 2.66375 0.00003 0.00000 0.00007 0.00007 2.66382 R21 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R22 2.12408 -0.00001 0.00000 0.00001 0.00001 2.12409 R23 2.87638 -0.00002 0.00000 -0.00006 -0.00006 2.87632 R24 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R25 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 2.10277 0.00001 0.00000 0.00004 0.00004 2.10281 A2 1.44775 0.00000 0.00000 0.00025 0.00025 1.44800 A3 2.08916 -0.00001 0.00000 -0.00009 -0.00009 2.08907 A4 1.41716 0.00000 0.00000 -0.00017 -0.00017 1.41699 A5 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A6 2.20230 0.00000 0.00000 0.00003 0.00003 2.20233 A7 2.10277 0.00000 0.00000 0.00005 0.00005 2.10281 A8 1.44824 0.00000 0.00000 -0.00024 -0.00024 1.44800 A9 2.08906 -0.00001 0.00000 0.00000 0.00000 2.08907 A10 1.41678 0.00000 0.00000 0.00021 0.00021 1.41699 A11 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A12 2.20236 0.00000 0.00000 -0.00003 -0.00003 2.20233 A13 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A14 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A15 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A16 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A17 2.10775 0.00001 0.00000 0.00004 0.00004 2.10780 A18 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 A19 2.19889 0.00000 0.00000 -0.00011 -0.00011 2.19878 A20 2.10143 0.00000 0.00000 0.00013 0.00013 2.10155 A21 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A22 1.10977 0.00000 0.00000 -0.00009 -0.00009 1.10968 A23 2.19882 0.00000 0.00000 -0.00004 -0.00004 2.19878 A24 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A25 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A26 1.10969 0.00000 0.00000 -0.00001 -0.00001 1.10968 A27 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A28 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A29 2.02629 0.00001 0.00000 0.00002 0.00002 2.02631 A30 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A31 1.90331 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A32 2.02629 0.00001 0.00000 0.00002 0.00002 2.02631 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A35 1.92411 0.00000 0.00000 0.00005 0.00005 1.92416 A36 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A37 1.85517 0.00000 0.00000 -0.00014 -0.00014 1.85503 A38 1.90496 0.00001 0.00000 0.00018 0.00018 1.90514 A39 1.92043 -0.00001 0.00000 -0.00012 -0.00012 1.92031 A40 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A41 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A42 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A43 1.90507 0.00000 0.00000 0.00006 0.00006 1.90514 A44 1.92036 0.00000 0.00000 -0.00005 -0.00005 1.92031 A45 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 D1 2.94906 0.00000 0.00000 -0.00001 -0.00001 2.94904 D2 -0.02340 0.00000 0.00000 -0.00002 -0.00002 -0.02342 D3 1.63271 0.00000 0.00000 0.00004 0.00004 1.63276 D4 -1.33975 0.00000 0.00000 0.00004 0.00004 -1.33971 D5 -0.59956 0.00000 0.00000 -0.00012 -0.00012 -0.59968 D6 2.71116 0.00000 0.00000 -0.00012 -0.00012 2.71104 D7 -1.92969 0.00000 0.00000 0.00026 0.00026 -1.92943 D8 2.21660 0.00000 0.00000 0.00024 0.00024 2.21684 D9 0.19743 0.00000 0.00000 0.00035 0.00035 0.19778 D10 -1.53281 -0.00001 0.00000 0.00007 0.00007 -1.53274 D11 2.73709 0.00000 0.00000 0.00020 0.00020 2.73730 D12 0.57354 0.00000 0.00000 0.00031 0.00031 0.57385 D13 1.21993 -0.00001 0.00000 -0.00002 -0.00002 1.21990 D14 -0.79335 0.00000 0.00000 0.00011 0.00011 -0.79324 D15 -2.95691 0.00000 0.00000 0.00022 0.00022 -2.95669 D16 2.93501 -0.00001 0.00000 -0.00023 -0.00023 2.93477 D17 0.92173 0.00000 0.00000 -0.00010 -0.00010 0.92163 D18 -1.24183 0.00000 0.00000 0.00001 0.00001 -1.24182 D19 -2.94907 0.00000 0.00000 0.00002 0.00002 -2.94904 D20 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D21 -1.63286 0.00000 0.00000 0.00011 0.00011 -1.63276 D22 1.33964 0.00000 0.00000 0.00007 0.00007 1.33971 D23 0.59976 0.00000 0.00000 -0.00008 -0.00008 0.59968 D24 -2.71092 0.00000 0.00000 -0.00012 -0.00012 -2.71104 D25 1.92908 0.00000 0.00000 0.00035 0.00035 1.92942 D26 -2.21725 0.00000 0.00000 0.00041 0.00041 -2.21685 D27 -0.19832 0.00001 0.00000 0.00054 0.00054 -0.19778 D28 -0.57413 0.00000 0.00000 0.00028 0.00028 -0.57385 D29 1.53235 0.00000 0.00000 0.00040 0.00040 1.53274 D30 -2.73765 0.00000 0.00000 0.00035 0.00035 -2.73730 D31 2.95653 0.00000 0.00000 0.00016 0.00016 2.95669 D32 -1.22018 0.00000 0.00000 0.00028 0.00028 -1.21990 D33 0.79301 0.00000 0.00000 0.00023 0.00023 0.79324 D34 1.24192 0.00000 0.00000 -0.00010 -0.00010 1.24182 D35 -2.93479 0.00000 0.00000 0.00002 0.00002 -2.93477 D36 -0.92160 0.00000 0.00000 -0.00003 -0.00003 -0.92163 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.97310 0.00000 0.00000 0.00001 0.00001 2.97312 D39 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97312 D40 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D41 -1.94507 0.00000 0.00000 0.00002 0.00002 -1.94506 D42 1.76133 0.00000 0.00000 -0.00008 -0.00008 1.76125 D43 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D44 -2.63780 0.00000 0.00000 -0.00017 -0.00017 -2.63797 D45 2.63820 0.00000 0.00000 -0.00023 -0.00023 2.63797 D46 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D47 -0.45714 0.00000 0.00000 0.00006 0.00006 -0.45709 D48 2.68156 0.00000 0.00000 0.00003 0.00003 2.68159 D49 -3.12877 0.00000 0.00000 0.00002 0.00002 -3.12875 D50 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D51 1.94498 0.00000 0.00000 0.00008 0.00008 1.94506 D52 -1.76113 0.00000 0.00000 -0.00012 -0.00012 -1.76125 D53 3.12862 0.00000 0.00000 0.00013 0.00013 3.12875 D54 -0.01000 0.00000 0.00000 0.00008 0.00008 -0.00992 D55 0.45678 0.00000 0.00000 0.00030 0.00030 0.45709 D56 -2.68184 0.00000 0.00000 0.00025 0.00025 -2.68159 D57 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D58 3.12312 0.00000 0.00000 0.00003 0.00003 3.12316 D59 0.01622 0.00000 0.00000 -0.00009 -0.00009 0.01613 D60 -3.12303 0.00000 0.00000 -0.00013 -0.00013 -3.12316 D61 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D62 -2.08790 0.00000 0.00000 -0.00048 -0.00048 -2.08838 D63 2.16598 0.00000 0.00000 -0.00044 -0.00044 2.16554 D64 2.08860 0.00000 0.00000 -0.00022 -0.00022 2.08838 D65 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D66 -2.02898 0.00000 0.00000 -0.00029 -0.00029 -2.02927 D67 -2.16518 0.00000 0.00000 -0.00036 -0.00036 -2.16554 D68 2.02973 -0.00001 0.00000 -0.00046 -0.00046 2.02927 D69 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.085208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,12) 2.4236 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,10) 2.4232 -DE/DX = 0.0 ! ! R8 R(2,21) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R14 R(9,13) 1.4882 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2205 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R25 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4799 -DE/DX = 0.0 ! ! A2 A(4,1,12) 82.95 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7002 -DE/DX = 0.0 ! ! A4 A(5,1,12) 81.1973 -DE/DX = 0.0 ! ! A5 A(5,1,18) 115.8565 -DE/DX = 0.0 ! ! A6 A(12,1,18) 126.1827 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4797 -DE/DX = 0.0 ! ! A8 A(3,2,10) 82.9783 -DE/DX = 0.0 ! ! A9 A(3,2,21) 119.6946 -DE/DX = 0.0 ! ! A10 A(6,2,10) 81.1754 -DE/DX = 0.0 ! ! A11 A(6,2,21) 115.8578 -DE/DX = 0.0 ! ! A12 A(10,2,21) 126.186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1145 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7675 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3974 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1169 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7653 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3968 -DE/DX = 0.0 ! ! A19 A(10,9,11) 125.9873 -DE/DX = 0.0 ! ! A20 A(10,9,13) 120.4029 -DE/DX = 0.0 ! ! A21 A(11,9,13) 106.9847 -DE/DX = 0.0 ! ! A22 A(2,10,9) 63.5853 -DE/DX = 0.0 ! ! A23 A(9,11,12) 125.983 -DE/DX = 0.0 ! ! A24 A(9,11,14) 106.9867 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.4125 -DE/DX = 0.0 ! ! A26 A(1,12,11) 63.5804 -DE/DX = 0.0 ! ! A27 A(9,13,16) 134.8507 -DE/DX = 0.0 ! ! A28 A(9,13,17) 109.0512 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.0979 -DE/DX = 0.0 ! ! A30 A(11,14,15) 134.8503 -DE/DX = 0.0 ! ! A31 A(11,14,17) 109.0516 -DE/DX = 0.0 ! ! A32 A(15,14,17) 116.0979 -DE/DX = 0.0 ! ! A33 A(13,17,14) 107.917 -DE/DX = 0.0 ! ! A34 A(1,18,19) 107.3142 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.2432 -DE/DX = 0.0 ! ! A36 A(1,18,21) 113.5164 -DE/DX = 0.0 ! ! A37 A(19,18,20) 106.2934 -DE/DX = 0.0 ! ! A38 A(19,18,21) 109.1462 -DE/DX = 0.0 ! ! A39 A(20,18,21) 110.0325 -DE/DX = 0.0 ! ! A40 A(2,21,18) 113.5162 -DE/DX = 0.0 ! ! A41 A(2,21,22) 107.3127 -DE/DX = 0.0 ! ! A42 A(2,21,23) 110.2478 -DE/DX = 0.0 ! ! A43 A(18,21,22) 109.1527 -DE/DX = 0.0 ! ! A44 A(18,21,23) 110.0284 -DE/DX = 0.0 ! ! A45 A(22,21,23) 106.2879 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 168.9686 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.3409 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 93.5475 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -76.762 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -34.3523 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 155.3382 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -110.5629 -DE/DX = 0.0 ! ! D8 D(5,1,12,11) 127.002 -DE/DX = 0.0 ! ! D9 D(18,1,12,11) 11.3121 -DE/DX = 0.0 ! ! D10 D(4,1,18,19) -87.8237 -DE/DX = 0.0 ! ! D11 D(4,1,18,20) 156.8239 -DE/DX = 0.0 ! ! D12 D(4,1,18,21) 32.8612 -DE/DX = 0.0 ! ! D13 D(5,1,18,19) 69.8966 -DE/DX = 0.0 ! ! D14 D(5,1,18,20) -45.4557 -DE/DX = 0.0 ! ! D15 D(5,1,18,21) -169.4184 -DE/DX = 0.0 ! ! D16 D(12,1,18,19) 168.1634 -DE/DX = 0.0 ! ! D17 D(12,1,18,20) 52.8111 -DE/DX = 0.0 ! ! D18 D(12,1,18,21) -71.1516 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -168.9692 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) 1.3425 -DE/DX = 0.0 ! ! D21 D(10,2,3,4) -93.5561 -DE/DX = 0.0 ! ! D22 D(10,2,3,7) 76.7556 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 34.3639 -DE/DX = 0.0 ! ! D24 D(21,2,3,7) -155.3244 -DE/DX = 0.0 ! ! D25 D(3,2,10,9) 110.5281 -DE/DX = 0.0 ! ! D26 D(6,2,10,9) -127.0391 -DE/DX = 0.0 ! ! D27 D(21,2,10,9) -11.3631 -DE/DX = 0.0 ! ! D28 D(3,2,21,18) -32.895 -DE/DX = 0.0 ! ! D29 D(3,2,21,22) 87.7971 -DE/DX = 0.0 ! ! D30 D(3,2,21,23) -156.8556 -DE/DX = 0.0 ! ! D31 D(6,2,21,18) 169.3966 -DE/DX = 0.0 ! ! D32 D(6,2,21,22) -69.9114 -DE/DX = 0.0 ! ! D33 D(6,2,21,23) 45.4359 -DE/DX = 0.0 ! ! D34 D(10,2,21,18) 71.1568 -DE/DX = 0.0 ! ! D35 D(10,2,21,22) -168.1512 -DE/DX = 0.0 ! ! D36 D(10,2,21,23) -52.8039 -DE/DX = 0.0 ! ! D37 D(2,3,4,1) -0.0003 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 170.3463 -DE/DX = 0.0 ! ! D39 D(7,3,4,1) -170.3492 -DE/DX = 0.0 ! ! D40 D(7,3,4,8) -0.0026 -DE/DX = 0.0 ! ! D41 D(11,9,10,2) -111.4445 -DE/DX = 0.0 ! ! D42 D(13,9,10,2) 100.917 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0202 -DE/DX = 0.0 ! ! D44 D(10,9,11,14) -151.135 -DE/DX = 0.0 ! ! D45 D(13,9,11,12) 151.1577 -DE/DX = 0.0 ! ! D46 D(13,9,11,14) 0.0025 -DE/DX = 0.0 ! ! D47 D(10,9,13,16) -26.1925 -DE/DX = 0.0 ! ! D48 D(10,9,13,17) 153.642 -DE/DX = 0.0 ! ! D49 D(11,9,13,16) -179.2654 -DE/DX = 0.0 ! ! D50 D(11,9,13,17) 0.5691 -DE/DX = 0.0 ! ! D51 D(9,11,12,1) 111.4391 -DE/DX = 0.0 ! ! D52 D(14,11,12,1) -100.9052 -DE/DX = 0.0 ! ! D53 D(9,11,14,15) 179.2565 -DE/DX = 0.0 ! ! D54 D(9,11,14,17) -0.5732 -DE/DX = 0.0 ! ! D55 D(12,11,14,15) 26.1716 -DE/DX = 0.0 ! ! D56 D(12,11,14,17) -153.6581 -DE/DX = 0.0 ! ! D57 D(9,13,17,14) -0.9277 -DE/DX = 0.0 ! ! D58 D(16,13,17,14) 178.9417 -DE/DX = 0.0 ! ! D59 D(11,14,17,13) 0.9292 -DE/DX = 0.0 ! ! D60 D(15,14,17,13) -178.9364 -DE/DX = 0.0 ! ! D61 D(1,18,21,2) 0.0214 -DE/DX = 0.0 ! ! D62 D(1,18,21,22) -119.6279 -DE/DX = 0.0 ! ! D63 D(1,18,21,23) 124.1012 -DE/DX = 0.0 ! ! D64 D(19,18,21,2) 119.6682 -DE/DX = 0.0 ! ! D65 D(19,18,21,22) 0.0189 -DE/DX = 0.0 ! ! D66 D(19,18,21,23) -116.252 -DE/DX = 0.0 ! ! D67 D(20,18,21,2) -124.0557 -DE/DX = 0.0 ! ! D68 D(20,18,21,22) 116.295 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:17:18 2015.