Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1992. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cy clohexadiene_TS_AM1_Berny_AlteredGeometry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3417 -1.62864 0.13649 O -1.93983 -1.10392 1.29962 C -2.38441 0.19863 0.99682 C -2.04136 0.49179 -0.43106 C -1.42268 -0.59241 -0.94153 H -2.28857 1.44767 -0.89408 H -1.02159 -0.77262 -1.93946 O -2.93308 0.81704 1.88927 O -0.89338 -2.75739 0.20633 C 0.57717 -0.39053 -0.8839 C 0.80187 -0.29075 0.57893 C 0.23909 1.27042 1.23798 C -0.62948 1.90499 0.21659 C -0.36882 1.832 -1.09863 C 0.32082 0.68232 -1.64962 H -0.40124 0.82319 2.0455 H -0.13391 -0.64774 1.09361 H 1.62374 -0.9957 0.87842 H 0.59997 -1.4074 -1.30352 H -1.48892 2.47204 0.60442 H -0.66482 2.62881 -1.79642 H 0.62045 0.72874 -2.70674 H 0.8483 2.08442 1.72201 Add virtual bond connecting atoms C10 and H7 Dist= 3.69D+00. Add virtual bond connecting atoms C14 and H6 Dist= 3.72D+00. Add virtual bond connecting atoms H17 and C1 Dist= 3.45D+00. Add virtual bond connecting atoms H17 and O2 Dist= 3.54D+00. Add virtual bond connecting atoms H19 and H7 Dist= 3.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4975 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2165 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8267 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.874 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3486 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.9685 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.9535 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.8539 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4833 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3428 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.1003 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.7856 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.1234 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4833 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.1234 calculate D2E/DX2 analytically ! ! R23 R(12,23) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.3428 calculate D2E/DX2 analytically ! ! R25 R(13,20) 1.1003 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.4495 calculate D2E/DX2 analytically ! ! R27 R(14,21) 1.0997 calculate D2E/DX2 analytically ! ! R28 R(15,22) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2733 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 117.0335 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.6932 calculate D2E/DX2 analytically ! ! A4 A(5,1,17) 92.3708 calculate D2E/DX2 analytically ! ! A5 A(9,1,17) 102.9726 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 107.5006 calculate D2E/DX2 analytically ! ! A7 A(3,2,17) 93.1756 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.2733 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 117.0335 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 134.6932 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.9764 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 121.6363 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 130.3873 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.9764 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 121.6363 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 130.3873 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 89.6669 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 76.9516 calculate D2E/DX2 analytically ! ! A19 A(5,7,19) 93.6917 calculate D2E/DX2 analytically ! ! A20 A(7,10,11) 132.0665 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 72.0557 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 122.5156 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 115.7937 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 121.6608 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 112.0283 calculate D2E/DX2 analytically ! ! A26 A(10,11,17) 107.6697 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 109.3598 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 81.1738 calculate D2E/DX2 analytically ! ! A29 A(12,11,18) 132.9068 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 106.6883 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 107.7235 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 95.56 calculate D2E/DX2 analytically ! ! A33 A(11,12,23) 128.3271 calculate D2E/DX2 analytically ! ! A34 A(13,12,16) 109.3598 calculate D2E/DX2 analytically ! ! A35 A(13,12,23) 107.6697 calculate D2E/DX2 analytically ! ! A36 A(16,12,23) 106.6883 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 122.5156 calculate D2E/DX2 analytically ! ! A38 A(12,13,20) 115.7937 calculate D2E/DX2 analytically ! ! A39 A(14,13,20) 121.6608 calculate D2E/DX2 analytically ! ! A40 A(6,14,13) 73.7116 calculate D2E/DX2 analytically ! ! A41 A(6,14,15) 110.4047 calculate D2E/DX2 analytically ! ! A42 A(6,14,21) 86.8417 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 120.5171 calculate D2E/DX2 analytically ! ! A44 A(13,14,21) 121.9957 calculate D2E/DX2 analytically ! ! A45 A(15,14,21) 117.4872 calculate D2E/DX2 analytically ! ! A46 A(10,15,14) 120.5171 calculate D2E/DX2 analytically ! ! A47 A(10,15,22) 121.9957 calculate D2E/DX2 analytically ! ! A48 A(14,15,22) 117.4872 calculate D2E/DX2 analytically ! ! A49 A(1,17,11) 118.6984 calculate D2E/DX2 analytically ! ! A50 A(2,17,11) 158.1623 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0098 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.9869 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0061 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 179.9687 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) -179.9897 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,7) -0.0271 calculate D2E/DX2 analytically ! ! D7 D(17,1,5,4) -69.0727 calculate D2E/DX2 analytically ! ! D8 D(17,1,5,7) 110.8899 calculate D2E/DX2 analytically ! ! D9 D(5,1,17,11) -53.3351 calculate D2E/DX2 analytically ! ! D10 D(9,1,17,11) 83.7097 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0098 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -179.9869 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,4) 65.671 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,8) -114.3256 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,11) -60.9241 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,6) -179.9687 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,5) 179.9897 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,6) 0.0271 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,7) -179.9582 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,1) 179.9582 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,6,14) 115.2937 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) -64.6597 calculate D2E/DX2 analytically ! ! D26 D(1,5,7,10) -77.5034 calculate D2E/DX2 analytically ! ! D27 D(1,5,7,19) -48.3213 calculate D2E/DX2 analytically ! ! D28 D(4,5,7,10) 102.45 calculate D2E/DX2 analytically ! ! D29 D(4,5,7,19) 131.632 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,13) -70.1539 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,15) 46.9594 calculate D2E/DX2 analytically ! ! D32 D(4,6,14,21) 165.1673 calculate D2E/DX2 analytically ! ! D33 D(5,7,10,11) 12.3072 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,15) -105.6507 calculate D2E/DX2 analytically ! ! D35 D(7,10,11,12) -78.3647 calculate D2E/DX2 analytically ! ! D36 D(7,10,11,17) 9.0661 calculate D2E/DX2 analytically ! ! D37 D(7,10,11,18) 124.6211 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,12) 16.4045 calculate D2E/DX2 analytically ! ! D39 D(15,10,11,17) 103.8353 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,18) -140.6097 calculate D2E/DX2 analytically ! ! D41 D(19,10,11,12) -161.6339 calculate D2E/DX2 analytically ! ! D42 D(19,10,11,17) -74.2032 calculate D2E/DX2 analytically ! ! D43 D(19,10,11,18) 41.3519 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,14) 98.9564 calculate D2E/DX2 analytically ! ! D45 D(7,10,15,22) -81.0933 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,14) -30.0 calculate D2E/DX2 analytically ! ! D47 D(11,10,15,22) 149.9503 calculate D2E/DX2 analytically ! ! D48 D(19,10,15,14) 147.9251 calculate D2E/DX2 analytically ! ! D49 D(19,10,15,22) -32.1246 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,13) 14.9402 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) 127.3219 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,23) -116.2714 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,13) -90.6367 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,16) 21.7449 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,23) 138.1517 calculate D2E/DX2 analytically ! ! D56 D(18,11,12,13) 164.7421 calculate D2E/DX2 analytically ! ! D57 D(18,11,12,16) -82.8762 calculate D2E/DX2 analytically ! ! D58 D(18,11,12,23) 33.5305 calculate D2E/DX2 analytically ! ! D59 D(10,11,17,1) 17.1224 calculate D2E/DX2 analytically ! ! D60 D(10,11,17,2) -18.712 calculate D2E/DX2 analytically ! ! D61 D(12,11,17,1) 127.5418 calculate D2E/DX2 analytically ! ! D62 D(12,11,17,2) 91.7073 calculate D2E/DX2 analytically ! ! D63 D(18,11,17,1) -100.1817 calculate D2E/DX2 analytically ! ! D64 D(18,11,17,2) -136.0161 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -37.8943 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,20) 144.0672 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,14) -140.6097 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,20) 41.3519 calculate D2E/DX2 analytically ! ! D69 D(23,12,13,14) 103.8353 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,20) -74.2032 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,6) 134.4418 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,15) 30.0 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,21) -150.0497 calculate D2E/DX2 analytically ! ! D74 D(20,13,14,6) -47.6331 calculate D2E/DX2 analytically ! ! D75 D(20,13,14,15) -152.0749 calculate D2E/DX2 analytically ! ! D76 D(20,13,14,21) 27.8754 calculate D2E/DX2 analytically ! ! D77 D(6,14,15,10) -75.2105 calculate D2E/DX2 analytically ! ! D78 D(6,14,15,22) 104.8371 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 7.4298 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -172.5227 calculate D2E/DX2 analytically ! ! D81 D(21,14,15,10) -172.5227 calculate D2E/DX2 analytically ! ! D82 D(21,14,15,22) 7.5248 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 -1.341699 -1.628644 0.136488 2 8 0 -1.939833 -1.103917 1.299615 3 6 0 -2.384408 0.198634 0.996823 4 6 0 -2.041365 0.491787 -0.431056 5 6 0 -1.422683 -0.592411 -0.941527 6 1 0 -2.288568 1.447670 -0.894079 7 1 0 -1.021591 -0.772622 -1.939456 8 8 0 -2.933075 0.817041 1.889270 9 8 0 -0.893381 -2.757386 0.206328 10 6 0 0.577170 -0.390535 -0.883902 11 6 0 0.801869 -0.290746 0.578927 12 6 0 0.239085 1.270425 1.237982 13 6 0 -0.629475 1.904985 0.216585 14 6 0 -0.368825 1.832001 -1.098629 15 6 0 0.320821 0.682321 -1.649617 16 1 0 -0.401241 0.823193 2.045499 17 1 0 -0.133909 -0.647740 1.093609 18 1 0 1.623738 -0.995696 0.878416 19 1 0 0.599966 -1.407404 -1.303520 20 1 0 -1.488924 2.472042 0.604422 21 1 0 -0.664824 2.628809 -1.796424 22 1 0 0.620448 0.728738 -2.706739 23 1 0 0.848304 2.084421 1.722011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.272964 1.409244 0.000000 4 C 2.303881 2.356226 1.497483 0.000000 5 C 1.497483 2.356226 2.303881 1.348641 0.000000 6 H 3.379695 3.382973 2.268212 1.090510 2.216740 7 H 2.268212 3.382973 3.379695 2.216740 1.090510 8 O 3.403836 2.241495 1.216522 2.506960 3.504462 9 O 1.216522 2.241495 3.403836 3.504462 2.506960 10 C 2.501233 3.407633 3.557413 2.800051 2.010842 11 C 2.565269 2.949164 3.250613 3.117114 2.711349 12 C 3.480915 3.223195 2.844224 2.931282 3.313894 13 C 3.605581 3.455935 2.569084 2.100000 2.864855 14 C 3.801061 4.103566 3.334873 2.244820 2.648221 15 C 3.360759 4.123005 3.815214 2.664791 2.272914 16 H 3.246581 2.576308 2.328679 2.988839 3.459711 17 H 1.826748 1.874007 2.406338 2.694720 2.409519 18 H 3.121682 3.590009 4.183979 4.166570 3.571486 19 H 2.427475 3.649521 4.096026 3.368197 2.210512 20 H 4.129923 3.670707 2.474723 2.301915 3.432960 21 H 4.724428 5.014415 4.082272 2.885474 3.417815 22 H 4.182249 5.095541 4.798597 3.510003 3.005959 23 H 4.593130 4.256480 3.812154 3.939843 4.406501 6 7 8 9 10 6 H 0.000000 7 H 2.761836 0.000000 8 O 2.925767 4.565078 0.000000 9 O 4.565078 2.925767 4.446254 0.000000 10 C 3.404637 1.953515 4.633631 2.992174 0.000000 11 C 3.839614 3.146341 4.110231 3.016126 1.483346 12 C 3.311515 3.982393 3.269914 4.309298 2.715783 13 C 2.048243 3.460036 3.047633 4.669846 2.817175 14 C 1.968493 2.813745 4.066086 4.800057 2.425012 15 C 2.822323 2.000734 4.809335 4.092725 1.342778 16 H 3.548675 4.337202 2.536657 4.055280 3.318405 17 H 3.603360 3.162761 3.257912 2.411363 2.117153 18 H 4.941449 3.871425 5.007234 3.145019 2.137122 19 H 4.081999 1.853863 5.255896 2.516383 1.100283 20 H 1.983500 4.149404 2.544688 5.278264 3.831213 21 H 2.201332 3.423080 4.691674 5.751031 3.389939 22 H 3.502138 2.353529 5.810216 4.788601 2.139481 23 H 4.133926 5.006550 3.991623 5.364127 3.604123 11 12 13 14 15 11 C 0.000000 12 C 1.785590 0.000000 13 C 2.645992 1.483346 0.000000 14 C 2.948012 2.478845 1.342778 0.000000 15 C 2.478845 2.948012 2.425012 1.449471 0.000000 16 H 2.199810 1.123440 2.137122 3.302163 3.767638 17 H 1.126064 1.959419 2.744297 3.318163 3.082390 18 H 1.123440 2.679898 3.732150 3.984330 3.302163 19 H 2.198022 3.709479 3.846319 3.387371 2.136505 20 H 3.589064 2.198022 1.100283 2.136505 3.399848 21 H 4.039466 3.445270 2.139481 1.099744 2.186748 22 H 3.444976 3.999960 3.389939 2.186748 1.099744 23 H 2.636326 1.126064 2.117153 3.082390 3.689444 16 17 18 19 20 16 H 0.000000 17 H 1.772345 0.000000 18 H 2.961584 1.804634 0.000000 19 H 4.146554 2.619521 2.445089 0.000000 20 H 2.445089 3.436337 4.667863 4.801438 0.000000 21 H 4.253246 4.401129 5.052656 4.258364 2.543183 22 H 4.861741 4.111738 4.102877 2.555884 4.295618 23 H 1.804634 2.970578 3.286346 4.626916 2.619521 21 22 23 21 H 0.000000 22 H 2.467968 0.000000 23 H 3.868501 4.637199 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 -1.367831 -0.995532 -0.271747 2 8 0 -1.891292 0.225753 0.197741 3 6 0 -1.099120 1.260500 -0.338666 4 6 0 -0.029471 0.642364 -1.184959 5 6 0 -0.188907 -0.696231 -1.145254 6 1 0 0.710051 1.250705 -1.706726 7 1 0 0.383545 -1.490558 -1.625415 8 8 0 -1.402260 2.400255 -0.040355 9 8 0 -1.927897 -2.012878 0.090547 10 6 0 1.023694 -1.538998 0.219601 11 6 0 0.519525 -0.907236 1.463388 12 6 0 0.966001 0.818558 1.566479 13 6 0 1.408770 1.251736 0.218655 14 6 0 2.128404 0.460794 -0.593498 15 6 0 1.982456 -0.980180 -0.536409 16 1 0 -0.077723 1.190062 1.752873 17 1 0 -0.485692 -0.454691 1.233687 18 1 0 0.346434 -1.700202 2.240151 19 1 0 0.538914 -2.483958 -0.067909 20 1 0 1.139442 2.279777 -0.066328 21 1 0 2.843755 0.870072 -1.321647 22 1 0 2.682553 -1.585215 -1.130743 23 1 0 1.629197 1.324317 2.323050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1840013 1.0497311 0.7637055 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.584825397104 -1.881283128057 -0.513527650114 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.574024047660 0.426611667379 0.373675701179 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.077035968410 2.381999256874 -0.639985159778 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.055691331120 1.213891867147 -2.239248277474 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.356983376982 -1.315686325648 -2.164215912384 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 1.341801113417 2.363490212487 -3.225245607116 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 0.724795510648 -2.816745966664 -3.071589393736 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 23 - 26 -2.649886806724 4.535824423412 -0.076259992413 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.643198227686 -3.803788218181 0.171109664718 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 1.934500408538 -2.908284538249 0.414985582115 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 35 - 38 0.981760883035 -1.714426723591 2.765403241370 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 39 - 42 1.825476669137 1.546851206003 2.960215464659 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 2.662188718867 2.365437305547 0.413197213732 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 4.022100103006 0.870774516728 -1.121547779347 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 3.746298012145 -1.852271212808 -1.013665279593 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 -0.146875529158 2.248891938262 3.312449676887 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -0.917824048496 -0.859240860774 2.331329804094 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 0.654665746710 -3.212916978600 4.233272077214 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 1.018399804342 -4.693999859670 -0.128328502857 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 2.153232622660 4.308154274458 -0.125341751410 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 5.373917643734 1.644197892677 -2.497551388581 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 5.069290576732 -2.995622578470 -2.136794241211 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 3.078736889311 2.502595601730 4.389927679725 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 483.1491887040 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) = 0.141753686684 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0030 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=1.29D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.80D-04 Max=7.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.50D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.27D-06 Max=6.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-06 Max=2.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.94D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=7.17D-08 Max=9.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.32D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=2.12D-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 -- -1.60926 -1.46005 -1.45785 -1.37914 -1.24134 Alpha occ. eigenvalues -- -1.22417 -1.15463 -0.96509 -0.93209 -0.85508 Alpha occ. eigenvalues -- -0.83061 -0.82090 -0.69928 -0.67813 -0.65939 Alpha occ. eigenvalues -- -0.64817 -0.64038 -0.59645 -0.58275 -0.57005 Alpha occ. eigenvalues -- -0.55929 -0.55517 -0.54128 -0.53480 -0.51338 Alpha occ. eigenvalues -- -0.47744 -0.47034 -0.46790 -0.44444 -0.43888 Alpha occ. eigenvalues -- -0.42956 -0.42374 -0.35621 -0.34210 Alpha virt. eigenvalues -- -0.03358 -0.02557 0.03259 0.04592 0.05441 Alpha virt. eigenvalues -- 0.05956 0.06103 0.08286 0.09599 0.11839 Alpha virt. eigenvalues -- 0.12273 0.12681 0.13081 0.13206 0.14327 Alpha virt. eigenvalues -- 0.14512 0.14700 0.15043 0.15161 0.15403 Alpha virt. eigenvalues -- 0.15699 0.15786 0.17510 0.17713 0.18722 Alpha virt. eigenvalues -- 0.18938 0.22041 0.22289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.60926 -1.46005 -1.45785 -1.37914 -1.24134 1 1 C 1S 0.35009 -0.05358 0.38748 -0.05244 -0.05562 2 1PX 0.01852 -0.02462 -0.13433 0.05595 -0.13557 3 1PY 0.06272 0.11877 -0.11924 0.29307 -0.01349 4 1PZ 0.01937 0.00157 0.08410 -0.03056 0.07858 5 2 O 1S 0.39424 0.31606 0.26389 0.49942 0.18640 6 1PX 0.11231 0.05538 0.02701 0.08966 -0.00471 7 1PY -0.02157 0.07334 -0.09358 -0.01293 -0.00340 8 1PZ -0.07009 -0.04578 -0.03084 -0.06912 0.00768 9 3 C 1S 0.32090 0.39912 -0.10887 -0.05114 -0.01076 10 1PX -0.00016 -0.10608 -0.03707 -0.01495 0.00063 11 1PY -0.07218 0.13654 -0.12203 -0.29769 -0.03660 12 1PZ 0.01733 0.07568 0.00137 -0.01317 0.03397 13 4 C 1S 0.30503 -0.01179 -0.12857 0.06721 -0.07677 14 1PX -0.03343 -0.07993 -0.04358 -0.03729 0.06133 15 1PY -0.05816 0.06093 -0.01594 -0.04985 0.11650 16 1PZ 0.07018 0.01878 -0.02093 0.00962 0.02530 17 5 C 1S 0.31896 -0.11629 -0.02158 0.06706 -0.31602 18 1PX -0.01940 -0.04933 -0.08688 -0.02423 -0.01331 19 1PY 0.05989 0.02734 -0.04389 0.05790 0.02215 20 1PZ 0.07317 -0.01995 0.02019 0.00650 -0.03281 21 6 H 1S 0.09334 -0.02451 -0.07319 -0.00261 0.03491 22 7 H 1S 0.10045 -0.07195 -0.02525 -0.00256 -0.14511 23 8 O 1S 0.15904 0.55881 -0.22819 -0.48953 -0.10110 24 1PX 0.02154 0.03869 -0.03171 -0.04628 0.00195 25 1PY -0.07737 -0.18423 0.06455 0.10340 0.01197 26 1PZ -0.01466 -0.04279 0.02137 0.03812 0.01444 27 9 O 1S 0.18629 -0.15746 0.56873 -0.49300 0.14257 28 1PX 0.04639 -0.03621 0.08240 -0.06939 -0.01878 29 1PY 0.07897 -0.03269 0.16749 -0.08805 0.02778 30 1PZ -0.02123 0.01777 -0.05357 0.04445 0.00588 31 10 C 1S 0.22716 -0.24634 -0.14100 -0.06167 -0.34844 32 1PX -0.01442 -0.01826 -0.04295 -0.00773 0.01199 33 1PY 0.06091 -0.05315 -0.04933 -0.00608 -0.00257 34 1PZ -0.02315 0.02453 0.01821 0.00080 0.05347 35 11 C 1S 0.17179 -0.14499 -0.07854 -0.03577 -0.09396 36 1PX -0.00539 -0.02187 -0.03433 -0.01019 -0.00198 37 1PY 0.01424 0.00354 -0.01662 0.00378 0.09420 38 1PZ -0.06150 0.05273 0.02607 0.01019 0.07035 39 12 C 1S 0.14155 -0.10120 -0.14040 -0.04568 0.31910 40 1PX -0.00835 -0.01643 -0.01255 -0.00566 0.03670 41 1PY -0.01574 0.02031 -0.00009 -0.00185 0.06344 42 1PZ -0.05110 0.03557 0.05352 0.01419 -0.09276 43 13 C 1S 0.20270 -0.15836 -0.24276 -0.06987 0.48754 44 1PX -0.01949 -0.02694 -0.00555 -0.00564 0.02983 45 1PY -0.05434 0.05994 0.05420 0.00926 -0.03736 46 1PZ -0.02074 0.01370 0.02307 -0.00018 0.01484 47 14 C 1S 0.19521 -0.21503 -0.24753 -0.06741 0.29011 48 1PX -0.06098 0.04112 0.05465 0.00836 -0.04826 49 1PY -0.01715 0.03427 0.00929 0.00290 0.13370 50 1PZ 0.02795 -0.03183 -0.03764 -0.01410 0.08449 51 15 C 1S 0.19953 -0.24921 -0.20543 -0.06418 -0.16363 52 1PX -0.06189 0.05530 0.03302 0.00745 0.09595 53 1PY 0.02920 -0.02625 -0.04536 -0.00735 0.12628 54 1PZ 0.02510 -0.03302 -0.02359 -0.01126 -0.02721 55 16 H 1S 0.06446 -0.01282 -0.04636 -0.01566 0.10786 56 17 H 1S 0.12258 -0.04056 0.00502 0.00571 -0.01417 57 18 H 1S 0.04396 -0.03972 -0.01515 -0.01219 -0.04108 58 19 H 1S 0.07717 -0.07852 -0.02204 -0.02648 -0.14495 59 20 H 1S 0.06668 -0.02791 -0.07847 -0.02842 0.16594 60 21 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0.03420 0.05191 0.01093 0.02437 17 5 C 1S 0.34886 0.08528 -0.30098 0.09046 0.03345 18 1PX -0.03993 -0.05872 0.10323 0.04342 0.05205 19 1PY 0.16025 0.02347 0.15130 -0.03611 -0.13108 20 1PZ -0.02722 0.03919 -0.05059 -0.04091 0.02267 21 6 H 1S 0.16292 -0.02038 0.12593 -0.07742 0.00733 22 7 H 1S 0.06452 -0.01511 -0.13303 0.09522 0.08516 23 8 O 1S -0.10493 -0.04608 -0.29657 -0.07757 -0.03192 24 1PX 0.02749 0.02042 0.03938 -0.00504 -0.00550 25 1PY 0.01487 0.00461 -0.11606 -0.04435 -0.02206 26 1PZ -0.02354 0.00248 -0.04004 0.01292 0.01055 27 9 O 1S 0.03406 -0.08138 0.29078 0.09877 0.02535 28 1PX 0.01157 0.02163 -0.06113 -0.02205 0.02461 29 1PY -0.00374 -0.00807 -0.09985 -0.05080 -0.05054 30 1PZ -0.02755 0.00556 0.04959 -0.02404 -0.01590 31 10 C 1S -0.34032 0.01087 0.12536 0.01889 0.34103 32 1PX -0.04330 -0.14416 0.05594 0.16555 -0.07165 33 1PY -0.03464 -0.00169 0.00838 -0.01719 -0.12674 34 1PZ -0.05761 0.15954 0.07727 -0.24007 -0.04522 35 11 C 1S -0.32148 0.40274 0.15367 -0.38874 -0.18056 36 1PX -0.02652 -0.03301 0.02565 0.06956 0.05660 37 1PY 0.02147 0.05206 -0.05048 0.13290 -0.14449 38 1PZ 0.05712 -0.00507 -0.01121 0.02008 -0.12578 39 12 C 1S -0.13567 0.41381 -0.10161 0.40260 -0.19912 40 1PX 0.01048 -0.04788 -0.03902 0.01873 0.08499 41 1PY 0.05427 -0.02577 -0.05164 0.14756 0.10330 42 1PZ -0.01065 -0.00851 0.01629 0.00760 -0.13910 43 13 C 1S 0.06320 0.04173 -0.11254 -0.01659 0.37166 44 1PX -0.02269 -0.11646 -0.06276 -0.12337 0.01220 45 1PY 0.02415 0.04106 0.01222 0.03737 0.11825 46 1PZ -0.08552 0.17650 -0.05339 0.26470 -0.06636 47 14 C 1S 0.01910 -0.38121 -0.07674 -0.27404 -0.16862 48 1PX -0.03960 -0.01252 -0.01310 0.00981 -0.12591 49 1PY 0.08026 0.09135 -0.03690 -0.14861 0.28054 50 1PZ -0.03163 0.03073 -0.03520 0.01818 0.11995 51 15 C 1S -0.21929 -0.39563 0.06095 0.26193 -0.24919 52 1PX 0.03647 -0.02661 -0.00687 -0.04069 -0.19071 53 1PY 0.05347 -0.07608 -0.04162 -0.14733 -0.19309 54 1PZ -0.08067 0.03111 0.04464 -0.00600 0.10866 55 16 H 1S -0.05242 0.17997 -0.01930 0.17321 -0.12471 56 17 H 1S -0.11500 0.19231 0.01599 -0.15935 -0.13763 57 18 H 1S -0.10948 0.13832 0.07343 -0.19826 -0.07301 58 19 H 1S -0.09849 0.01649 0.01369 0.01172 0.22943 59 20 H 1S 0.05167 0.02719 -0.01518 -0.00869 0.22035 60 21 H 1S 0.01830 -0.14520 -0.02918 -0.14157 -0.10443 61 22 H 1S -0.06767 -0.14940 0.02115 0.13513 -0.14629 62 23 H 1S -0.04180 0.13783 -0.05728 0.20065 -0.08308 11 12 13 14 15 O O O O O Eigenvalues -- -0.83061 -0.82090 -0.69928 -0.67813 -0.65939 1 1 C 1S -0.09137 0.34786 0.04172 -0.04430 -0.05904 2 1PX 0.24410 0.06286 0.02989 0.20563 0.11770 3 1PY -0.16503 0.02136 -0.19460 0.08132 0.17973 4 1PZ -0.18567 -0.05057 0.13962 0.22074 -0.04535 5 2 O 1S -0.03904 -0.29202 0.10070 -0.06761 -0.06011 6 1PX 0.08443 0.19635 -0.06614 0.33614 0.18584 7 1PY 0.47689 -0.05438 0.01665 -0.01296 -0.02538 8 1PZ -0.02734 -0.16003 0.28190 0.26076 -0.10393 9 3 C 1S 0.14978 0.33640 0.05421 -0.03335 -0.05829 10 1PX -0.26703 0.08795 0.07369 0.15925 0.06980 11 1PY -0.10927 -0.02741 0.19471 -0.10243 -0.20927 12 1PZ 0.18692 -0.06679 0.12068 0.25783 -0.04391 13 4 C 1S -0.25964 -0.18618 0.01753 -0.07558 -0.01665 14 1PX -0.04804 -0.21359 0.17740 0.05880 -0.10899 15 1PY -0.15729 0.20475 0.17733 -0.07573 0.03547 16 1PZ 0.02064 0.17799 -0.06669 0.18863 0.02423 17 5 C 1S 0.23812 -0.20814 0.01663 -0.00750 -0.03306 18 1PX -0.04577 -0.24944 0.13630 0.07442 -0.11377 19 1PY -0.14285 -0.12510 -0.21873 0.03449 0.00036 20 1PZ 0.00482 0.18487 -0.05793 0.15279 0.03188 21 6 H 1S -0.17267 -0.14039 0.18187 -0.10394 -0.02019 22 7 H 1S 0.13068 -0.14853 0.18503 -0.04278 -0.03341 23 8 O 1S -0.12710 -0.22004 -0.18672 0.06859 0.18147 24 1PX -0.10511 0.08323 0.15217 0.08019 -0.03873 25 1PY -0.15870 -0.16625 -0.20763 0.07104 0.27805 26 1PZ 0.06075 -0.07314 -0.00463 0.22524 0.07857 27 9 O 1S 0.09881 -0.23028 -0.17740 0.09342 0.17694 28 1PX 0.07431 0.10926 0.19172 0.04688 -0.09294 29 1PY -0.15752 0.15577 0.15585 -0.10624 -0.25232 30 1PZ -0.05759 -0.07688 -0.00655 0.22661 0.09816 31 10 C 1S 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51 15 C 1S -0.10464 0.09660 0.01184 0.09588 0.02683 52 1PX 0.04479 0.05715 0.05511 -0.04443 0.18879 53 1PY 0.14049 -0.02974 -0.06948 0.01151 -0.17481 54 1PZ -0.05875 0.04147 -0.21050 -0.02356 -0.15550 55 16 H 1S 0.00486 -0.02386 0.13852 0.01594 0.06812 56 17 H 1S 0.03223 -0.00837 0.12738 0.20183 0.01343 57 18 H 1S 0.04405 -0.04602 0.04024 -0.08344 0.10337 58 19 H 1S -0.01852 0.02627 0.11667 -0.12230 0.19192 59 20 H 1S -0.07804 0.04135 0.11637 0.07273 0.16389 60 21 H 1S 0.11323 0.01519 0.13514 -0.15718 0.23386 61 22 H 1S -0.05208 0.05715 0.12432 0.03103 0.20953 62 23 H 1S -0.00324 -0.02952 0.01519 -0.20441 0.09041 16 17 18 19 20 O O O O O Eigenvalues -- -0.64817 -0.64038 -0.59645 -0.58275 -0.57005 1 1 C 1S 0.05058 0.10594 0.03913 -0.02553 0.05366 2 1PX -0.05701 0.05293 -0.25144 0.04589 -0.07312 3 1PY -0.13543 -0.29619 0.11982 -0.11108 0.06761 4 1PZ -0.17371 0.01464 0.18489 0.21063 -0.26236 5 2 O 1S 0.02708 -0.00724 -0.23276 0.05045 0.01301 6 1PX -0.12787 0.09298 0.24917 -0.02028 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0.03252 0.32232 27 9 O 1S -0.08462 -0.20835 -0.05909 -0.06780 0.04068 28 1PX 0.04438 0.30604 -0.19841 0.17555 -0.20129 29 1PY 0.07654 0.20628 0.32747 0.13155 -0.07689 30 1PZ -0.20287 -0.16439 0.15864 0.15626 -0.26884 31 10 C 1S -0.20967 0.09476 0.02932 0.03326 0.09166 32 1PX 0.15894 0.00908 0.08242 -0.09197 0.06724 33 1PY 0.06886 -0.02204 -0.05408 -0.11129 0.15917 34 1PZ 0.04745 0.01927 -0.06972 0.22138 0.18519 35 11 C 1S 0.21824 -0.09089 0.00400 -0.03619 -0.00187 36 1PX -0.03783 0.03911 -0.03988 0.07185 0.16669 37 1PY -0.07074 0.02234 0.00042 -0.27489 -0.07935 38 1PZ 0.18713 -0.08009 0.07665 -0.06243 -0.13610 39 12 C 1S -0.15132 0.06438 0.00162 -0.02665 -0.01481 40 1PX 0.01763 -0.03342 -0.02536 0.27693 -0.13124 41 1PY -0.04132 0.02049 0.01293 0.18481 0.07743 42 1PZ -0.15385 0.06791 0.08548 -0.10301 0.04156 43 13 C 1S 0.23182 -0.09891 0.02090 0.06518 -0.05035 44 1PX -0.09711 -0.03025 0.07504 0.03813 -0.14857 45 1PY 0.19521 -0.05555 0.04927 0.03918 0.23304 46 1PZ 0.01928 -0.03614 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0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.850717 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851745 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854011 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854829 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873655 Mulliken charges: 1 1 C 0.336994 2 O -0.265272 3 C 0.328031 4 C -0.219587 5 C -0.226718 6 H 0.188579 7 H 0.191657 8 O -0.263893 9 O -0.266769 10 C -0.090614 11 C -0.185727 12 C -0.138080 13 C -0.107194 14 C -0.155276 15 C -0.175584 16 H 0.092845 17 H 0.090525 18 H 0.151039 19 H 0.149283 20 H 0.148255 21 H 0.145989 22 H 0.145171 23 H 0.126345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336994 2 O -0.265272 3 C 0.328031 4 C -0.031008 5 C -0.035061 8 O -0.263893 9 O -0.266769 10 C 0.058669 11 C 0.055838 12 C 0.081110 13 C 0.041061 14 C -0.009287 15 C -0.030412 APT charges: 1 1 C 0.336994 2 O -0.265272 3 C 0.328031 4 C -0.219587 5 C -0.226718 6 H 0.188579 7 H 0.191657 8 O -0.263893 9 O -0.266769 10 C -0.090614 11 C -0.185727 12 C -0.138080 13 C -0.107194 14 C -0.155276 15 C -0.175584 16 H 0.092845 17 H 0.090525 18 H 0.151039 19 H 0.149283 20 H 0.148255 21 H 0.145989 22 H 0.145171 23 H 0.126345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336994 2 O -0.265272 3 C 0.328031 4 C -0.031008 5 C -0.035061 8 O -0.263893 9 O -0.266769 10 C 0.058669 11 C 0.055838 12 C 0.081110 13 C 0.041061 14 C -0.009287 15 C -0.030412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6927 Y= -0.4441 Z= -1.2416 Tot= 4.8744 N-N= 4.831491887040D+02 E-N=-8.675227152018D+02 KE=-4.737354386562D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.609265 -1.453271 2 O -1.460047 -1.266834 3 O -1.457846 -1.262165 4 O -1.379142 -1.152349 5 O -1.241336 -1.145332 6 O -1.224169 -1.118263 7 O -1.154633 -1.084331 8 O -0.965088 -0.874693 9 O -0.932094 -0.876399 10 O -0.855083 -0.809639 11 O -0.830608 -0.750517 12 O -0.820904 -0.754603 13 O -0.699277 -0.656253 14 O -0.678128 -0.643729 15 O -0.659386 -0.621321 16 O -0.648166 -0.640634 17 O -0.640382 -0.594433 18 O -0.596448 -0.528016 19 O -0.582747 -0.536102 20 O -0.570054 -0.536215 21 O -0.559293 -0.498214 22 O -0.555166 -0.520169 23 O -0.541279 -0.520645 24 O -0.534799 -0.526807 25 O -0.513376 -0.505520 26 O -0.477443 -0.470014 27 O -0.470341 -0.451307 28 O -0.467895 -0.468903 29 O -0.444436 -0.439846 30 O -0.438879 -0.404441 31 O -0.429557 -0.397707 32 O -0.423737 -0.435516 33 O -0.356206 -0.363777 34 O -0.342096 -0.378806 35 V -0.033580 -0.291173 36 V -0.025566 -0.297275 37 V 0.032592 -0.262794 38 V 0.045923 -0.230857 39 V 0.054408 -0.242460 40 V 0.059565 -0.257790 41 V 0.061026 -0.273530 42 V 0.082858 -0.272552 43 V 0.095992 -0.207027 44 V 0.118387 -0.257284 45 V 0.122725 -0.284073 46 V 0.126812 -0.270848 47 V 0.130813 -0.290008 48 V 0.132059 -0.280425 49 V 0.143270 -0.273110 50 V 0.145124 -0.217110 51 V 0.146996 -0.267836 52 V 0.150430 -0.238021 53 V 0.151610 -0.247071 54 V 0.154025 -0.249536 55 V 0.156987 -0.248277 56 V 0.157864 -0.248969 57 V 0.175103 -0.202179 58 V 0.177128 -0.176128 59 V 0.187221 -0.179549 60 V 0.189380 -0.119076 61 V 0.220409 -0.082237 62 V 0.222889 -0.091559 Total kinetic energy from orbitals=-4.737354386562D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.663 5.989 125.911 -13.102 0.881 51.126 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 -0.029767366 -0.014003104 -0.012654840 2 8 -0.023403609 -0.006085265 0.008131336 3 6 -0.014053744 -0.006527627 -0.010524661 4 6 -0.061831985 0.002535423 0.030268782 5 6 -0.030721051 -0.060844342 -0.007459508 6 1 -0.040294995 -0.011509215 -0.012597854 7 1 -0.042089534 -0.018612245 -0.019964672 8 8 -0.004242495 0.002492572 0.006718744 9 8 0.000084872 -0.011284115 0.000603431 10 6 0.045054243 -0.009099725 0.039824080 11 6 -0.034487313 0.051429895 0.021078807 12 6 0.016731058 -0.044786338 -0.015702762 13 6 0.025309792 0.008274626 0.046558437 14 6 0.080026927 0.011587285 -0.058627433 15 6 0.034747300 0.093919447 -0.024474505 16 1 0.003558362 0.010426466 0.008944555 17 1 0.034078377 -0.017603172 0.009017289 18 1 0.005153937 0.030518902 0.006374218 19 1 0.030699773 -0.007937247 -0.004569503 20 1 0.007532628 0.021104440 0.007920887 21 1 -0.005769003 -0.002264511 -0.002975379 22 1 -0.008326000 -0.003289577 -0.003891492 23 1 0.012009826 -0.018442575 -0.011997959 ------------------------------------------------------------------- Cartesian Forces: Max 0.093919447 RMS 0.028341560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104252590 RMS 0.018016029 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 --- -0.03947 0.00059 0.00566 0.00678 0.01011 Eigenvalues --- 0.01215 0.01404 0.01532 0.01718 0.01740 Eigenvalues --- 0.01852 0.02100 0.02292 0.02462 0.02917 Eigenvalues --- 0.03068 0.03588 0.03687 0.04032 0.04379 Eigenvalues --- 0.04749 0.05200 0.05498 0.06116 0.06652 Eigenvalues --- 0.06838 0.08048 0.08364 0.09084 0.09763 Eigenvalues --- 0.10331 0.11174 0.12010 0.12816 0.13614 Eigenvalues --- 0.14270 0.15133 0.15570 0.18202 0.20729 Eigenvalues --- 0.24704 0.26764 0.29562 0.29927 0.30582 Eigenvalues --- 0.31808 0.32493 0.33352 0.34339 0.34760 Eigenvalues --- 0.35334 0.35817 0.36493 0.38329 0.40926 Eigenvalues --- 0.41944 0.44046 0.47699 0.66924 0.70794 Eigenvalues --- 0.75680 1.18634 1.20050 Eigenvectors required to have negative eigenvalues: R13 D21 D22 D24 D8 1 0.23785 0.22453 -0.21146 -0.19174 -0.19024 D6 D72 D38 D4 D19 1 -0.18446 -0.18357 -0.17885 -0.17121 0.16946 RFO step: Lambda0=1.818037872D-02 Lambda=-1.40919984D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04046286 RMS(Int)= 0.00081090 Iteration 2 RMS(Cart)= 0.00076186 RMS(Int)= 0.00035657 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00035657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00284 0.00000 -0.00459 -0.00508 2.65801 R2 2.82983 -0.00390 0.00000 -0.00817 -0.00804 2.82179 R3 2.29889 0.01054 0.00000 0.00360 0.00360 2.30249 R4 3.45205 0.04237 0.00000 0.05783 0.05799 3.51004 R5 2.66309 0.00974 0.00000 0.00790 0.00791 2.67100 R6 3.54136 0.04854 0.00000 0.06383 0.06378 3.60514 R7 2.82983 0.00187 0.00000 -0.01156 -0.01136 2.81848 R8 2.29889 0.00811 0.00000 0.00232 0.00232 2.30121 R9 2.54856 0.03153 0.00000 0.04370 0.04357 2.59213 R10 2.06076 0.02875 0.00000 0.00851 0.00847 2.06923 R11 2.06076 0.00743 0.00000 -0.00032 -0.00054 2.06022 R12 3.71991 0.10425 0.00000 0.13644 0.13664 3.85656 R13 3.69161 0.05388 0.00000 0.02021 0.01984 3.71145 R14 3.50329 0.02242 0.00000 0.02276 0.02312 3.52641 R15 2.80312 0.01159 0.00000 0.01051 0.01052 2.81364 R16 2.53748 0.06391 0.00000 0.04758 0.04766 2.58514 R17 2.07923 0.01210 0.00000 0.00679 0.00678 2.08602 R18 3.37428 -0.04964 0.00000 -0.17879 -0.17879 3.19549 R19 2.12795 0.05445 0.00000 0.02845 0.02830 2.15626 R20 2.12299 -0.01368 0.00000 -0.01417 -0.01417 2.10883 R21 2.80312 -0.00573 0.00000 0.00046 0.00042 2.80353 R22 2.12299 0.00025 0.00000 0.00666 0.00666 2.12965 R23 2.12795 -0.01199 0.00000 -0.01043 -0.01043 2.11752 R24 2.53748 0.04502 0.00000 0.03657 0.03649 2.57397 R25 2.07923 0.00778 0.00000 0.00409 0.00409 2.08332 R26 2.73910 -0.02116 0.00000 -0.05624 -0.05601 2.68309 R27 2.07822 0.00180 0.00000 0.00048 0.00048 2.07870 R28 2.07822 0.00133 0.00000 -0.00105 -0.00105 2.07717 A1 1.88973 -0.00280 0.00000 0.00117 0.00128 1.89100 A2 2.04262 0.00118 0.00000 -0.00088 -0.00098 2.04164 A3 2.35084 0.00162 0.00000 -0.00030 -0.00030 2.35054 A4 1.61217 -0.00778 0.00000 -0.03600 -0.03557 1.57661 A5 1.79721 0.00161 0.00000 0.02454 0.02438 1.82159 A6 1.87624 0.00861 0.00000 0.00588 0.00576 1.88200 A7 1.62622 0.00033 0.00000 -0.01809 -0.01775 1.60847 A8 1.88973 -0.00143 0.00000 0.00249 0.00252 1.89225 A9 2.04262 -0.00120 0.00000 -0.00587 -0.00592 2.03670 A10 2.35084 0.00263 0.00000 0.00338 0.00332 2.35416 A11 1.88454 -0.00841 0.00000 -0.00751 -0.00771 1.87683 A12 2.12295 0.01439 0.00000 0.03086 0.03037 2.15333 A13 2.27569 -0.00598 0.00000 -0.02331 -0.02394 2.25175 A14 1.88454 0.00404 0.00000 -0.00203 -0.00208 1.88246 A15 2.12295 0.00649 0.00000 0.01157 0.01038 2.13333 A16 2.27569 -0.01054 0.00000 -0.00950 -0.00986 2.26582 A17 1.56498 0.02884 0.00000 0.01029 0.01051 1.57549 A18 1.34306 0.01913 0.00000 -0.02750 -0.02711 1.31595 A19 1.63523 0.01374 0.00000 -0.01794 -0.01832 1.61691 A20 2.30499 -0.01608 0.00000 -0.00061 -0.00046 2.30453 A21 1.25761 0.02595 0.00000 0.05063 0.05115 1.30875 A22 2.13830 -0.01045 0.00000 -0.01024 -0.01132 2.12698 A23 2.02098 0.00806 0.00000 0.01273 0.01209 2.03307 A24 2.12338 0.00244 0.00000 -0.00002 -0.00122 2.12216 A25 1.95526 0.01325 0.00000 0.01538 0.01539 1.97065 A26 1.87919 -0.00687 0.00000 -0.00930 -0.00969 1.86950 A27 1.90869 0.00633 0.00000 0.01479 0.01446 1.92315 A28 1.41675 0.02548 0.00000 0.03745 0.03738 1.45413 A29 2.31966 -0.02805 0.00000 -0.04385 -0.04390 2.27576 A30 1.86206 -0.00475 0.00000 -0.00647 -0.00557 1.85649 A31 1.88013 0.00952 0.00000 0.01275 0.01258 1.89271 A32 1.66784 0.00695 0.00000 0.03493 0.03500 1.70284 A33 2.23973 -0.02221 0.00000 -0.04487 -0.04464 2.19509 A34 1.90869 -0.00337 0.00000 -0.00961 -0.01011 1.89858 A35 1.87919 0.00919 0.00000 0.01570 0.01571 1.89490 A36 1.86206 -0.00006 0.00000 -0.00703 -0.00666 1.85540 A37 2.13830 0.00344 0.00000 -0.00759 -0.00805 2.13025 A38 2.02098 -0.00540 0.00000 0.01098 0.01030 2.03128 A39 2.12338 0.00204 0.00000 -0.00532 -0.00598 2.11740 A40 1.28651 0.02108 0.00000 -0.01764 -0.01816 1.26835 A41 1.92692 -0.01637 0.00000 -0.01550 -0.01527 1.91166 A42 1.51567 0.00735 0.00000 0.03361 0.03360 1.54927 A43 2.10342 -0.00310 0.00000 -0.01548 -0.01537 2.08805 A44 2.12923 0.00638 0.00000 -0.00001 -0.00006 2.12917 A45 2.05054 -0.00327 0.00000 0.01550 0.01543 2.06597 A46 2.10342 -0.00653 0.00000 -0.02450 -0.02411 2.07931 A47 2.12923 0.00385 0.00000 -0.00241 -0.00265 2.12658 A48 2.05054 0.00268 0.00000 0.02693 0.02669 2.07723 A49 2.07168 0.01541 0.00000 0.01274 0.01265 2.08433 A50 2.76045 0.00237 0.00000 -0.00721 -0.00724 2.75321 D1 -0.00017 0.00230 0.00000 0.01578 0.01580 0.01563 D2 3.14136 0.00294 0.00000 0.01234 0.01242 -3.12940 D3 0.00011 0.00441 0.00000 -0.00410 -0.00418 -0.00408 D4 3.14105 -0.00515 0.00000 0.05099 0.05118 -3.09096 D5 -3.14141 0.00360 0.00000 0.00022 0.00005 -3.14136 D6 -0.00047 -0.00596 0.00000 0.05531 0.05541 0.05494 D7 -1.20555 -0.00172 0.00000 -0.00256 -0.00236 -1.20791 D8 1.93539 -0.01128 0.00000 0.05253 0.05300 1.98839 D9 -0.93087 0.00353 0.00000 0.02731 0.02735 -0.90353 D10 1.46101 0.00278 0.00000 0.02079 0.02064 1.48165 D11 0.00017 -0.00756 0.00000 -0.02094 -0.02101 -0.02084 D12 -3.14136 0.00292 0.00000 -0.00930 -0.00966 3.13216 D13 1.14618 -0.00440 0.00000 -0.02127 -0.02143 1.12475 D14 -1.99536 0.00607 0.00000 -0.00963 -0.01007 -2.00543 D15 -1.06333 0.00214 0.00000 0.00221 0.00274 -1.06059 D16 -0.00011 0.01053 0.00000 0.01873 0.01855 0.01845 D17 -3.14105 0.02435 0.00000 -0.03096 -0.03197 3.11017 D18 3.14141 -0.00259 0.00000 0.00414 0.00424 -3.13753 D19 0.00047 0.01123 0.00000 -0.04555 -0.04628 -0.04581 D20 0.00000 -0.00886 0.00000 -0.00867 -0.00857 -0.00857 D21 -3.14086 0.00182 0.00000 -0.07026 -0.06956 3.07276 D22 3.14086 -0.02429 0.00000 0.04690 0.04576 -3.09656 D23 0.00000 -0.01361 0.00000 -0.01469 -0.01523 -0.01523 D24 2.01225 -0.00620 0.00000 0.05086 0.05090 2.06316 D25 -1.12852 0.01106 0.00000 -0.01121 -0.01113 -1.13965 D26 -1.35269 -0.01063 0.00000 -0.06894 -0.06935 -1.42204 D27 -0.84337 -0.01248 0.00000 -0.07520 -0.07514 -0.91850 D28 1.78809 -0.02256 0.00000 -0.00014 -0.00072 1.78737 D29 2.29741 -0.02441 0.00000 -0.00640 -0.00651 2.29091 D30 -1.22442 0.00900 0.00000 0.04880 0.04866 -1.17576 D31 0.81960 0.01358 0.00000 0.02955 0.02987 0.84947 D32 2.88271 0.01070 0.00000 0.05729 0.05731 2.94002 D33 0.21480 -0.00574 0.00000 -0.00476 -0.00542 0.20938 D34 -1.84395 -0.01186 0.00000 -0.03387 -0.03433 -1.87828 D35 -1.36772 -0.03200 0.00000 -0.03322 -0.03340 -1.40112 D36 0.15823 -0.00217 0.00000 0.00971 0.00935 0.16758 D37 2.17505 -0.00820 0.00000 0.00473 0.00495 2.18000 D38 0.28631 -0.01395 0.00000 0.03373 0.03373 0.32004 D39 1.81227 0.01589 0.00000 0.07666 0.07648 1.88875 D40 -2.45410 0.00985 0.00000 0.07168 0.07208 -2.38202 D41 -2.82104 -0.01557 0.00000 -0.04694 -0.04709 -2.86814 D42 -1.29509 0.01426 0.00000 -0.00401 -0.00434 -1.29943 D43 0.72173 0.00823 0.00000 -0.00898 -0.00874 0.71299 D44 1.72712 -0.00139 0.00000 -0.01290 -0.01206 1.71506 D45 -1.41534 0.00411 0.00000 0.00025 0.00085 -1.41450 D46 -0.52360 0.00430 0.00000 -0.03941 -0.03924 -0.56284 D47 2.61713 0.00980 0.00000 -0.02625 -0.02633 2.59079 D48 2.58178 0.00611 0.00000 0.04615 0.04593 2.62771 D49 -0.56068 0.01161 0.00000 0.05930 0.05883 -0.50185 D50 0.26076 0.00963 0.00000 0.00295 0.00300 0.26375 D51 2.22219 0.01094 0.00000 0.00911 0.00936 2.23154 D52 -2.02932 0.00620 0.00000 0.00950 0.00939 -2.01992 D53 -1.58191 0.00809 0.00000 -0.00037 -0.00075 -1.58266 D54 0.37952 0.00940 0.00000 0.00578 0.00561 0.38513 D55 2.41120 0.00466 0.00000 0.00618 0.00565 2.41685 D56 2.87529 -0.00655 0.00000 -0.02238 -0.02192 2.85337 D57 -1.44646 -0.00524 0.00000 -0.01623 -0.01555 -1.46202 D58 0.58522 -0.00998 0.00000 -0.01583 -0.01552 0.56970 D59 0.29884 -0.00267 0.00000 -0.01376 -0.01373 0.28511 D60 -0.32659 -0.00782 0.00000 -0.01837 -0.01827 -0.34486 D61 2.22602 0.01877 0.00000 0.01341 0.01322 2.23925 D62 1.60059 0.01361 0.00000 0.00879 0.00869 1.60928 D63 -1.74850 -0.00414 0.00000 -0.02297 -0.02286 -1.77136 D64 -2.37393 -0.00930 0.00000 -0.02759 -0.02739 -2.40132 D65 -0.66138 0.00384 0.00000 -0.03488 -0.03514 -0.69652 D66 2.51445 0.00143 0.00000 0.02840 0.02837 2.54282 D67 -2.45410 -0.00680 0.00000 -0.07614 -0.07624 -2.53035 D68 0.72173 -0.00921 0.00000 -0.01286 -0.01273 0.70899 D69 1.81227 -0.00995 0.00000 -0.07133 -0.07150 1.74077 D70 -1.29509 -0.01236 0.00000 -0.00805 -0.00799 -1.30308 D71 2.34645 -0.03141 0.00000 -0.00802 -0.00801 2.33844 D72 0.52360 -0.02396 0.00000 0.01721 0.01671 0.54030 D73 -2.61886 -0.00986 0.00000 0.02184 0.02156 -2.59730 D74 -0.83136 -0.02900 0.00000 -0.07465 -0.07431 -0.90567 D75 -2.65421 -0.02155 0.00000 -0.04942 -0.04960 -2.70380 D76 0.48652 -0.00745 0.00000 -0.04479 -0.04474 0.44178 D77 -1.31267 0.00245 0.00000 0.04424 0.04419 -1.26848 D78 1.82975 -0.00281 0.00000 0.03168 0.03166 1.86142 D79 0.12967 0.01786 0.00000 0.00999 0.01011 0.13979 D80 -3.01109 0.01260 0.00000 -0.00257 -0.00241 -3.01350 D81 -3.01109 0.00437 0.00000 0.00557 0.00544 -3.00565 D82 0.13133 -0.00089 0.00000 -0.00699 -0.00709 0.12425 Item Value Threshold Converged? Maximum Force 0.104253 0.000450 NO RMS Force 0.018016 0.000300 NO Maximum Displacement 0.168565 0.001800 NO RMS Displacement 0.040380 0.001200 NO Predicted change in Energy=-5.149554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366654 -1.662632 0.150166 2 8 0 -1.980673 -1.144580 1.304724 3 6 0 -2.434621 0.160027 1.005191 4 6 0 -2.057460 0.478666 -0.402187 5 6 0 -1.421151 -0.621297 -0.918660 6 1 0 -2.316464 1.420664 -0.896715 7 1 0 -1.048733 -0.803048 -1.927052 8 8 0 -3.005815 0.759034 1.898410 9 8 0 -0.923143 -2.795263 0.220886 10 6 0 0.553336 -0.364032 -0.879200 11 6 0 0.782954 -0.240300 0.586687 12 6 0 0.268893 1.244985 1.210449 13 6 0 -0.608088 1.897166 0.207186 14 6 0 -0.335862 1.855593 -1.126772 15 6 0 0.337102 0.730175 -1.671265 16 1 0 -0.372066 0.841591 2.045010 17 1 0 -0.153679 -0.631992 1.107526 18 1 0 1.620525 -0.906495 0.902895 19 1 0 0.611755 -1.381850 -1.302484 20 1 0 -1.441989 2.499701 0.603357 21 1 0 -0.618770 2.674037 -1.805085 22 1 0 0.659964 0.758738 -2.721580 23 1 0 0.928241 2.026083 1.669538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406557 0.000000 3 C 2.278970 1.413432 0.000000 4 C 2.316778 2.356771 1.491474 0.000000 5 C 1.493230 2.351665 2.310583 1.371697 0.000000 6 H 3.391874 3.396994 2.284822 1.094989 2.229725 7 H 2.270417 3.380760 3.383230 2.232831 1.090222 8 O 3.407003 2.242125 1.217749 2.504142 3.514592 9 O 1.218424 2.240051 3.410783 3.520441 2.504536 10 C 2.536201 3.435111 3.571198 2.784590 1.991568 11 C 2.614268 2.995152 3.269281 3.092367 2.696165 12 C 3.500493 3.283209 2.920318 2.932534 3.297326 13 C 3.640169 3.512948 2.643991 2.117583 2.875979 14 C 3.882139 4.197454 3.438750 2.320528 2.712222 15 C 3.456287 4.212280 3.894989 2.721717 2.341868 16 H 3.294051 2.660924 2.408296 2.993500 3.467558 17 H 1.857435 1.907758 2.416705 2.671549 2.389985 18 H 3.172000 3.631361 4.194299 4.141193 3.556851 19 H 2.470451 3.684360 4.121062 3.375909 2.204193 20 H 4.187609 3.750051 2.573104 2.339766 3.472405 21 H 4.815499 5.109553 4.185118 2.976173 3.505537 22 H 4.268154 5.177520 4.880957 3.583633 3.079945 23 H 4.602353 4.318331 3.902866 3.949804 4.384864 6 7 8 9 10 6 H 0.000000 7 H 2.759281 0.000000 8 O 2.953927 4.572136 0.000000 9 O 4.578691 2.932291 4.447992 0.000000 10 C 3.379527 1.964015 4.652306 3.049764 0.000000 11 C 3.816500 3.160798 4.132077 3.093932 1.488912 12 C 3.339921 3.971711 3.381295 4.327099 2.652636 13 C 2.089067 3.469912 3.147170 4.703013 2.764445 14 C 2.040802 2.866531 4.181246 4.877657 2.403893 15 C 2.849230 2.082483 4.890655 4.194898 1.367997 16 H 3.573480 4.352010 2.639118 4.105828 3.295588 17 H 3.592773 3.168445 3.270341 2.461289 2.125736 18 H 4.914687 3.891559 5.016778 3.240806 2.146862 19 H 4.073475 1.866097 5.283551 2.583467 1.103872 20 H 2.044320 4.179207 2.674441 5.334053 3.792132 21 H 2.297443 3.505690 4.804279 5.840414 3.385404 22 H 3.553506 2.447467 5.897648 4.878038 2.160174 23 H 4.180944 4.984763 4.139396 5.363916 3.514153 11 12 13 14 15 11 C 0.000000 12 C 1.690978 0.000000 13 C 2.578328 1.483567 0.000000 14 C 2.929242 2.490215 1.362087 0.000000 15 C 2.497790 2.928132 2.404959 1.419830 0.000000 16 H 2.152037 1.126964 2.132497 3.330123 3.784975 17 H 1.141043 1.926708 2.722818 3.348636 3.133377 18 H 1.115943 2.559368 3.648457 3.946660 3.309405 19 H 2.213913 3.651389 3.810389 3.377852 2.161501 20 H 3.529625 2.206805 1.102448 2.152148 3.386782 21 H 4.022283 3.453053 2.157053 1.099998 2.170299 22 H 3.458011 3.981234 3.388458 2.176734 1.099190 23 H 2.515982 1.120543 2.124946 3.073495 3.631775 16 17 18 19 20 16 H 0.000000 17 H 1.760118 0.000000 18 H 2.886287 1.806938 0.000000 19 H 4.137307 2.637484 2.471290 0.000000 20 H 2.443855 3.423657 4.590303 4.787121 0.000000 21 H 4.271060 4.430513 5.016752 4.268140 2.551211 22 H 4.877739 4.154300 4.102743 2.568711 4.301670 23 H 1.798555 2.924342 3.109182 4.532889 2.641788 21 22 23 21 H 0.000000 22 H 2.478607 0.000000 23 H 3.858250 4.578215 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 -1.368891 -1.042338 -0.257028 2 8 0 -1.932195 0.158109 0.212031 3 6 0 -1.186344 1.228049 -0.332693 4 6 0 -0.084359 0.660182 -1.161939 5 6 0 -0.199027 -0.706129 -1.121966 6 1 0 0.626988 1.276152 -1.721911 7 1 0 0.377831 -1.470717 -1.642758 8 8 0 -1.546270 2.352837 -0.035678 9 8 0 -1.897339 -2.079073 0.104192 10 6 0 1.090554 -1.473567 0.187371 11 6 0 0.603323 -0.849003 1.448079 12 6 0 0.992338 0.792633 1.562568 13 6 0 1.398992 1.273432 0.219276 14 6 0 2.166759 0.520059 -0.616333 15 6 0 2.069767 -0.895803 -0.573383 16 1 0 -0.043701 1.175353 1.786618 17 1 0 -0.445246 -0.449302 1.241388 18 1 0 0.493478 -1.623363 2.244086 19 1 0 0.652614 -2.451219 -0.078972 20 1 0 1.127858 2.312023 -0.032135 21 1 0 2.870443 0.974387 -1.329363 22 1 0 2.777433 -1.496800 -1.161795 23 1 0 1.670051 1.253416 2.326768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984949 1.0094547 0.7458361 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 481.0591263512 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.002204 -0.006667 -0.017300 Ang= -2.14 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) = 0.903862809487E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0019 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 -0.025533559 -0.014088073 -0.011848621 2 8 -0.021113992 -0.003684325 0.008038379 3 6 -0.009587901 -0.003804530 -0.008661607 4 6 -0.037253674 0.004363666 0.022759507 5 6 -0.015716796 -0.037948196 -0.004547311 6 1 -0.034494771 -0.013748685 -0.007839010 7 1 -0.039843893 -0.016862383 -0.018048187 8 8 -0.002189055 0.001190243 0.004314849 9 8 -0.000207294 -0.006790996 0.000455636 10 6 0.027672340 -0.002882718 0.027745495 11 6 -0.041354268 0.048450585 0.020609882 12 6 0.016470267 -0.045257371 -0.016071801 13 6 0.009963310 0.003791197 0.029734310 14 6 0.061363485 0.015707291 -0.038832614 15 6 0.033158685 0.060015968 -0.014807881 16 1 0.001884748 0.011986059 0.008812179 17 1 0.035320136 -0.019192056 0.004265321 18 1 0.006747752 0.025764898 0.005080681 19 1 0.028834566 -0.003759376 -0.002124047 20 1 0.008205715 0.015648621 0.005923455 21 1 -0.005663390 -0.001601326 -0.001426825 22 1 -0.007390752 -0.003551544 -0.003213106 23 1 0.010728340 -0.013746948 -0.010318683 ------------------------------------------------------------------- Cartesian Forces: Max 0.061363485 RMS 0.022000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076217412 RMS 0.013098904 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 --- -0.04381 0.00162 0.00654 0.00904 0.01029 Eigenvalues --- 0.01308 0.01393 0.01561 0.01717 0.01830 Eigenvalues --- 0.01882 0.02214 0.02323 0.02473 0.02924 Eigenvalues --- 0.03090 0.03593 0.03745 0.04030 0.04382 Eigenvalues --- 0.04753 0.05197 0.05497 0.06166 0.06685 Eigenvalues --- 0.06872 0.08036 0.08355 0.09047 0.09766 Eigenvalues --- 0.10319 0.11170 0.12112 0.12788 0.13654 Eigenvalues --- 0.14204 0.15233 0.15559 0.18190 0.20715 Eigenvalues --- 0.24673 0.26758 0.29550 0.29928 0.30587 Eigenvalues --- 0.31800 0.32502 0.33352 0.34299 0.34746 Eigenvalues --- 0.35326 0.35816 0.36492 0.38282 0.40854 Eigenvalues --- 0.41945 0.44052 0.47697 0.66920 0.70756 Eigenvalues --- 0.75436 1.18633 1.20048 Eigenvectors required to have negative eigenvalues: R13 D21 D22 D8 D24 1 0.22930 0.22141 -0.20716 -0.19221 -0.19187 D72 D6 D38 D4 D19 1 -0.18741 -0.18397 -0.17668 -0.17411 0.17250 RFO step: Lambda0=9.303101408D-03 Lambda=-1.00491874D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03969067 RMS(Int)= 0.00087816 Iteration 2 RMS(Cart)= 0.00088701 RMS(Int)= 0.00035712 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00035712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65801 -0.00190 0.00000 -0.00359 -0.00406 2.65395 R2 2.82179 -0.00229 0.00000 -0.00369 -0.00373 2.81806 R3 2.30249 0.00626 0.00000 0.00215 0.00215 2.30464 R4 3.51004 0.03320 0.00000 0.07132 0.07154 3.58158 R5 2.67100 0.00688 0.00000 0.00649 0.00646 2.67745 R6 3.60514 0.03653 0.00000 0.06594 0.06595 3.67109 R7 2.81848 0.00081 0.00000 -0.00956 -0.00938 2.80910 R8 2.30121 0.00478 0.00000 0.00164 0.00164 2.30285 R9 2.59213 0.02090 0.00000 0.03574 0.03578 2.62791 R10 2.06923 0.01777 0.00000 0.00156 0.00160 2.07083 R11 2.06022 0.00421 0.00000 -0.00209 -0.00232 2.05790 R12 3.85656 0.07622 0.00000 0.13722 0.13723 3.99379 R13 3.71145 0.04132 0.00000 0.04500 0.04470 3.75615 R14 3.52641 0.02003 0.00000 0.05152 0.05193 3.57834 R15 2.81364 0.00766 0.00000 0.00799 0.00818 2.82181 R16 2.58514 0.03964 0.00000 0.03577 0.03578 2.62092 R17 2.08602 0.00732 0.00000 0.00340 0.00329 2.08930 R18 3.19549 -0.04481 0.00000 -0.17555 -0.17547 3.02002 R19 2.15626 0.03481 0.00000 0.01646 0.01653 2.17279 R20 2.10883 -0.00888 0.00000 -0.00974 -0.00974 2.09908 R21 2.80353 -0.00301 0.00000 0.00377 0.00365 2.80719 R22 2.12965 0.00116 0.00000 0.00787 0.00787 2.13753 R23 2.11752 -0.00750 0.00000 -0.00629 -0.00629 2.11123 R24 2.57397 0.02876 0.00000 0.02841 0.02824 2.60221 R25 2.08332 0.00447 0.00000 0.00084 0.00084 2.08416 R26 2.68309 -0.01149 0.00000 -0.03693 -0.03692 2.64617 R27 2.07870 0.00114 0.00000 -0.00003 -0.00003 2.07866 R28 2.07717 0.00081 0.00000 -0.00118 -0.00118 2.07599 A1 1.89100 -0.00179 0.00000 0.00208 0.00217 1.89317 A2 2.04164 0.00072 0.00000 -0.00055 -0.00060 2.04104 A3 2.35054 0.00107 0.00000 -0.00153 -0.00158 2.34896 A4 1.57661 -0.00601 0.00000 -0.03088 -0.03066 1.54594 A5 1.82159 0.00184 0.00000 0.02411 0.02404 1.84563 A6 1.88200 0.00531 0.00000 0.00295 0.00291 1.88491 A7 1.60847 -0.00084 0.00000 -0.02033 -0.02026 1.58821 A8 1.89225 -0.00061 0.00000 0.00387 0.00391 1.89616 A9 2.03670 -0.00141 0.00000 -0.00639 -0.00641 2.03028 A10 2.35416 0.00193 0.00000 0.00245 0.00241 2.35658 A11 1.87683 -0.00564 0.00000 -0.00627 -0.00651 1.87032 A12 2.15333 0.01045 0.00000 0.02254 0.02186 2.17519 A13 2.25175 -0.00437 0.00000 -0.01889 -0.01932 2.23243 A14 1.88246 0.00260 0.00000 -0.00297 -0.00296 1.87951 A15 2.13333 0.00299 0.00000 -0.00039 -0.00161 2.13172 A16 2.26582 -0.00529 0.00000 0.00031 0.00004 2.26587 A17 1.57549 0.01902 0.00000 0.00367 0.00367 1.57916 A18 1.31595 0.01227 0.00000 -0.02871 -0.02857 1.28738 A19 1.61691 0.00885 0.00000 -0.01913 -0.01970 1.59721 A20 2.30453 -0.01098 0.00000 -0.00191 -0.00187 2.30266 A21 1.30875 0.01843 0.00000 0.04404 0.04465 1.35341 A22 2.12698 -0.00692 0.00000 -0.01020 -0.01104 2.11594 A23 2.03307 0.00620 0.00000 0.01229 0.01180 2.04488 A24 2.12216 0.00059 0.00000 -0.00522 -0.00645 2.11572 A25 1.97065 0.01015 0.00000 0.01500 0.01495 1.98560 A26 1.86950 -0.00524 0.00000 -0.00818 -0.00860 1.86090 A27 1.92315 0.00450 0.00000 0.01403 0.01345 1.93660 A28 1.45413 0.01989 0.00000 0.04322 0.04322 1.49735 A29 2.27576 -0.02211 0.00000 -0.04987 -0.05008 2.22568 A30 1.85649 -0.00243 0.00000 -0.00062 0.00052 1.85701 A31 1.89271 0.00779 0.00000 0.01716 0.01706 1.90977 A32 1.70284 0.00833 0.00000 0.04453 0.04470 1.74754 A33 2.19509 -0.01835 0.00000 -0.05097 -0.05073 2.14436 A34 1.89858 -0.00426 0.00000 -0.01522 -0.01609 1.88249 A35 1.89490 0.00723 0.00000 0.01429 0.01428 1.90918 A36 1.85540 -0.00068 0.00000 -0.00760 -0.00701 1.84839 A37 2.13025 0.00135 0.00000 -0.01250 -0.01268 2.11757 A38 2.03128 -0.00253 0.00000 0.01296 0.01228 2.04356 A39 2.11740 0.00122 0.00000 -0.00552 -0.00617 2.11123 A40 1.26835 0.01439 0.00000 -0.01402 -0.01457 1.25377 A41 1.91166 -0.01134 0.00000 -0.01502 -0.01489 1.89676 A42 1.54927 0.00546 0.00000 0.02766 0.02776 1.57704 A43 2.08805 -0.00249 0.00000 -0.01406 -0.01397 2.07407 A44 2.12917 0.00349 0.00000 -0.00186 -0.00189 2.12728 A45 2.06597 -0.00103 0.00000 0.01591 0.01584 2.08180 A46 2.07931 -0.00527 0.00000 -0.02118 -0.02080 2.05852 A47 2.12658 0.00228 0.00000 -0.00256 -0.00279 2.12379 A48 2.07723 0.00294 0.00000 0.02360 0.02337 2.10060 A49 2.08433 0.01143 0.00000 0.01228 0.01224 2.09656 A50 2.75321 0.00192 0.00000 -0.00880 -0.00874 2.74447 D1 0.01563 0.00161 0.00000 0.01206 0.01208 0.02771 D2 -3.12940 0.00212 0.00000 0.01017 0.01007 -3.11933 D3 -0.00408 0.00290 0.00000 -0.00382 -0.00392 -0.00800 D4 -3.09096 -0.00233 0.00000 0.04934 0.04902 -3.04194 D5 -3.14136 0.00225 0.00000 -0.00145 -0.00141 3.14042 D6 0.05494 -0.00297 0.00000 0.05171 0.05153 0.10647 D7 -1.20791 -0.00102 0.00000 0.00038 0.00064 -1.20727 D8 1.98839 -0.00625 0.00000 0.05353 0.05358 2.04196 D9 -0.90353 0.00284 0.00000 0.02807 0.02833 -0.87520 D10 1.48165 0.00223 0.00000 0.02146 0.02145 1.50310 D11 -0.02084 -0.00524 0.00000 -0.01559 -0.01561 -0.03645 D12 3.13216 0.00166 0.00000 -0.01026 -0.01051 3.12166 D13 1.12475 -0.00291 0.00000 -0.01216 -0.01231 1.11245 D14 -2.00543 0.00399 0.00000 -0.00683 -0.00720 -2.01264 D15 -1.06059 0.00230 0.00000 0.00522 0.00574 -1.05485 D16 0.01845 0.00699 0.00000 0.01317 0.01302 0.03147 D17 3.11017 0.01518 0.00000 -0.03882 -0.03965 3.07053 D18 -3.13753 -0.00175 0.00000 0.00637 0.00647 -3.13106 D19 -0.04581 0.00644 0.00000 -0.04561 -0.04620 -0.09200 D20 -0.00857 -0.00592 0.00000 -0.00561 -0.00548 -0.01405 D21 3.07276 0.00022 0.00000 -0.06420 -0.06395 3.00881 D22 -3.09656 -0.01528 0.00000 0.04866 0.04787 -3.04869 D23 -0.01523 -0.00915 0.00000 -0.00994 -0.01060 -0.02583 D24 2.06316 -0.00407 0.00000 0.04601 0.04610 2.10926 D25 -1.13965 0.00610 0.00000 -0.01701 -0.01696 -1.15661 D26 -1.42204 -0.00862 0.00000 -0.06578 -0.06587 -1.48791 D27 -0.91850 -0.01125 0.00000 -0.07828 -0.07795 -0.99645 D28 1.78737 -0.01545 0.00000 0.00023 -0.00002 1.78736 D29 2.29091 -0.01808 0.00000 -0.01226 -0.01209 2.27882 D30 -1.17576 0.00594 0.00000 0.03595 0.03593 -1.13982 D31 0.84947 0.00873 0.00000 0.02005 0.02036 0.86983 D32 2.94002 0.00776 0.00000 0.04545 0.04554 2.98556 D33 0.20938 -0.00365 0.00000 -0.00157 -0.00199 0.20739 D34 -1.87828 -0.00829 0.00000 -0.02625 -0.02662 -1.90490 D35 -1.40112 -0.02362 0.00000 -0.03553 -0.03587 -1.43700 D36 0.16758 -0.00028 0.00000 0.01439 0.01401 0.18160 D37 2.18000 -0.00373 0.00000 0.01636 0.01672 2.19672 D38 0.32004 -0.01044 0.00000 0.02096 0.02093 0.34097 D39 1.88875 0.01290 0.00000 0.07088 0.07081 1.95956 D40 -2.38202 0.00944 0.00000 0.07285 0.07352 -2.30849 D41 -2.86814 -0.01344 0.00000 -0.05438 -0.05474 -2.92288 D42 -1.29943 0.00990 0.00000 -0.00446 -0.00485 -1.30428 D43 0.71299 0.00644 0.00000 -0.00250 -0.00215 0.71084 D44 1.71506 -0.00037 0.00000 -0.00754 -0.00692 1.70814 D45 -1.41450 0.00374 0.00000 0.00617 0.00657 -1.40793 D46 -0.56284 0.00309 0.00000 -0.02937 -0.02923 -0.59207 D47 2.59079 0.00721 0.00000 -0.01566 -0.01574 2.57505 D48 2.62771 0.00611 0.00000 0.04935 0.04904 2.67675 D49 -0.50185 0.01023 0.00000 0.06306 0.06253 -0.43932 D50 0.26375 0.00793 0.00000 0.01070 0.01074 0.27449 D51 2.23154 0.00897 0.00000 0.01754 0.01795 2.24949 D52 -2.01992 0.00602 0.00000 0.02038 0.02020 -1.99972 D53 -1.58266 0.00557 0.00000 0.00206 0.00152 -1.58114 D54 0.38513 0.00661 0.00000 0.00890 0.00873 0.39386 D55 2.41685 0.00366 0.00000 0.01174 0.01099 2.42784 D56 2.85337 -0.00551 0.00000 -0.02794 -0.02726 2.82611 D57 -1.46202 -0.00447 0.00000 -0.02111 -0.02005 -1.48207 D58 0.56970 -0.00742 0.00000 -0.01826 -0.01779 0.55191 D59 0.28511 -0.00344 0.00000 -0.02158 -0.02158 0.26353 D60 -0.34486 -0.00710 0.00000 -0.02502 -0.02502 -0.36988 D61 2.23925 0.01286 0.00000 0.00644 0.00633 2.24557 D62 1.60928 0.00919 0.00000 0.00301 0.00289 1.61217 D63 -1.77136 -0.00483 0.00000 -0.03346 -0.03313 -1.80449 D64 -2.40132 -0.00850 0.00000 -0.03690 -0.03657 -2.43789 D65 -0.69652 0.00232 0.00000 -0.03137 -0.03160 -0.72812 D66 2.54282 0.00181 0.00000 0.02686 0.02678 2.56960 D67 -2.53035 -0.00878 0.00000 -0.08321 -0.08321 -2.61355 D68 0.70899 -0.00930 0.00000 -0.02498 -0.02482 0.68417 D69 1.74077 -0.00957 0.00000 -0.07376 -0.07384 1.66693 D70 -1.30308 -0.01009 0.00000 -0.01553 -0.01546 -1.31854 D71 2.33844 -0.02341 0.00000 -0.01459 -0.01481 2.32363 D72 0.54030 -0.01803 0.00000 0.00745 0.00700 0.54730 D73 -2.59730 -0.00788 0.00000 0.01132 0.01090 -2.58640 D74 -0.90567 -0.02308 0.00000 -0.07467 -0.07445 -0.98012 D75 -2.70380 -0.01769 0.00000 -0.05264 -0.05264 -2.75645 D76 0.44178 -0.00754 0.00000 -0.04876 -0.04874 0.39304 D77 -1.26848 0.00224 0.00000 0.03863 0.03862 -1.22987 D78 1.86142 -0.00176 0.00000 0.02514 0.02514 1.88656 D79 0.13979 0.01269 0.00000 0.01054 0.01045 0.15024 D80 -3.01350 0.00869 0.00000 -0.00295 -0.00303 -3.01653 D81 -3.00565 0.00291 0.00000 0.00677 0.00661 -2.99904 D82 0.12425 -0.00108 0.00000 -0.00672 -0.00686 0.11738 Item Value Threshold Converged? Maximum Force 0.076217 0.000450 NO RMS Force 0.013099 0.000300 NO Maximum Displacement 0.176544 0.001800 NO RMS Displacement 0.039606 0.001200 NO Predicted change in Energy=-4.145886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393552 -1.695776 0.153915 2 8 0 -2.018998 -1.187105 1.303888 3 6 0 -2.476628 0.121387 1.010834 4 6 0 -2.073841 0.465729 -0.378018 5 6 0 -1.424514 -0.645632 -0.904424 6 1 0 -2.348986 1.392153 -0.894635 7 1 0 -1.079993 -0.836101 -1.919774 8 8 0 -3.066966 0.700571 1.905861 9 8 0 -0.956735 -2.832538 0.219465 10 6 0 0.532891 -0.339883 -0.869436 11 6 0 0.760927 -0.191852 0.598845 12 6 0 0.296997 1.221311 1.183432 13 6 0 -0.589526 1.895508 0.200455 14 6 0 -0.307833 1.878348 -1.147348 15 6 0 0.354445 0.767781 -1.684799 16 1 0 -0.343844 0.877456 2.049770 17 1 0 -0.170529 -0.618218 1.120980 18 1 0 1.619284 -0.813072 0.932248 19 1 0 0.630654 -1.355385 -1.295552 20 1 0 -1.392984 2.534138 0.604157 21 1 0 -0.581552 2.713519 -1.808802 22 1 0 0.695882 0.776679 -2.728922 23 1 0 1.013003 1.965951 1.608885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404410 0.000000 3 C 2.282422 1.416848 0.000000 4 C 2.327628 2.358744 1.486512 0.000000 5 C 1.491255 2.350158 2.315919 1.390631 0.000000 6 H 3.398179 3.405138 2.293895 1.095837 2.237703 7 H 2.266615 3.375933 3.384647 2.249334 1.088994 8 O 3.407655 2.241412 1.218616 2.501510 3.522444 9 O 1.219562 2.238710 3.414969 3.533196 2.502898 10 C 2.568438 3.457348 3.578462 2.772284 1.981449 11 C 2.664870 3.035720 3.278661 3.069623 2.691075 12 C 3.525232 3.343472 2.988748 2.937670 3.287585 13 C 3.680482 3.572598 2.713922 2.140582 2.894021 14 C 3.955557 4.281780 3.528219 2.388754 2.770643 15 C 3.536309 4.288013 3.962227 2.774074 2.402377 16 H 3.364176 2.761320 2.489938 3.009412 3.494983 17 H 1.895292 1.942659 2.424302 2.654154 2.382329 18 H 3.234525 3.676290 4.201891 4.122051 3.558947 19 H 2.512813 3.715651 4.141917 3.387126 2.209173 20 H 4.253809 3.837859 2.676011 2.388839 3.519624 21 H 4.894230 5.193260 4.273267 3.053953 3.579439 22 H 4.334688 5.243145 4.947727 3.646204 3.138127 23 H 4.617000 4.384953 3.992193 3.965735 4.367903 6 7 8 9 10 6 H 0.000000 7 H 2.761588 0.000000 8 O 2.972635 4.576560 0.000000 9 O 4.585586 2.928702 4.447456 0.000000 10 C 3.362410 1.987671 4.663024 3.101293 0.000000 11 C 3.796198 3.185511 4.142159 3.172934 1.493239 12 C 3.368795 3.969752 3.479845 4.351409 2.589833 13 C 2.132672 3.492508 3.236355 4.742322 2.720563 14 C 2.113423 2.925937 4.280427 4.947898 2.388431 15 C 2.884916 2.164547 4.960183 4.278751 1.386932 16 H 3.599309 4.385826 2.732653 4.182069 3.282124 17 H 3.584686 3.181317 3.277895 2.516756 2.129325 18 H 4.893637 3.926914 5.019958 3.349951 2.156437 19 H 4.072832 1.893574 5.305506 2.645196 1.105612 20 H 2.112924 4.222167 2.803323 5.398102 3.760381 21 H 2.388625 3.586162 4.901833 5.917210 3.383439 22 H 3.607581 2.531701 5.970430 4.944752 2.175078 23 H 4.230819 4.968255 4.282001 5.369902 3.418984 11 12 13 14 15 11 C 0.000000 12 C 1.598125 0.000000 13 C 2.517839 1.485499 0.000000 14 C 2.911557 2.496007 1.377032 0.000000 15 C 2.510210 2.904434 2.391032 1.400295 0.000000 16 H 2.114030 1.131130 2.125265 3.350319 3.800874 17 H 1.149792 1.899038 2.709565 3.375945 3.173167 18 H 1.110787 2.439313 3.570822 3.909250 3.308753 19 H 2.226998 3.591107 3.780897 3.370423 2.176153 20 H 3.474246 2.217005 1.102891 2.162263 3.378290 21 H 4.005022 3.457167 2.169406 1.099980 2.162722 22 H 3.466456 3.957691 3.388997 2.173130 1.098567 23 H 2.395796 1.117212 2.134651 3.057630 3.566183 16 17 18 19 20 16 H 0.000000 17 H 1.769104 0.000000 18 H 2.821456 1.810253 0.000000 19 H 4.138406 2.650459 2.496915 0.000000 20 H 2.436203 3.420359 4.514999 4.778326 0.000000 21 H 4.279744 4.455675 4.979345 4.276547 2.552052 22 H 4.891531 4.185469 4.096845 2.569923 4.308299 23 H 1.794501 2.883874 2.923762 4.428681 2.668537 21 22 23 21 H 0.000000 22 H 2.495959 0.000000 23 H 3.844743 4.509047 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 -1.393469 -1.056643 -0.242238 2 8 0 -1.965143 0.136918 0.227835 3 6 0 -1.236215 1.218854 -0.324918 4 6 0 -0.122360 0.672373 -1.143700 5 6 0 -0.225156 -0.713864 -1.103277 6 1 0 0.567132 1.279243 -1.741337 7 1 0 0.327466 -1.470664 -1.658046 8 8 0 -1.621507 2.336753 -0.030171 9 8 0 -1.915167 -2.098529 0.117814 10 6 0 1.113817 -1.434569 0.167107 11 6 0 0.658945 -0.794378 1.437150 12 6 0 1.042568 0.752768 1.551923 13 6 0 1.423666 1.267923 0.211740 14 6 0 2.208877 0.527246 -0.643280 15 6 0 2.119405 -0.869610 -0.603083 16 1 0 0.033094 1.188841 1.816985 17 1 0 -0.415195 -0.427308 1.254108 18 1 0 0.599968 -1.539541 2.258796 19 1 0 0.702055 -2.432714 -0.070669 20 1 0 1.181692 2.321078 -0.008899 21 1 0 2.906866 1.001511 -1.348856 22 1 0 2.814951 -1.487514 -1.187258 23 1 0 1.756038 1.145328 2.316790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116694 0.9747255 0.7301316 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 479.2141176679 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000398 -0.006824 -0.004372 Ang= -0.93 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) = 0.498714496039E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0011 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 -0.021834975 -0.012935533 -0.010977501 2 8 -0.018781498 -0.001543099 0.007024669 3 6 -0.006716321 -0.002355024 -0.006506222 4 6 -0.017998233 0.004833118 0.016316173 5 6 -0.003539919 -0.020714740 -0.001670539 6 1 -0.029361204 -0.013521300 -0.004587482 7 1 -0.036746365 -0.014373511 -0.016851669 8 8 -0.000975448 0.000519370 0.002830588 9 8 -0.000235725 -0.003971250 0.000381230 10 6 0.015792278 -0.001716492 0.018224556 11 6 -0.039428639 0.030430280 0.014129771 12 6 0.010297217 -0.028706572 -0.009087971 13 6 -0.000810153 0.001977895 0.017636194 14 6 0.046037185 0.018394196 -0.024269622 15 6 0.029454951 0.035127721 -0.008660186 16 1 0.001730622 0.012303976 0.008124801 17 1 0.033970563 -0.020835595 0.001785052 18 1 0.007739805 0.020320060 0.003458230 19 1 0.026473273 -0.001094318 -0.000120033 20 1 0.007886631 0.011087146 0.004543722 21 1 -0.005222414 -0.001239718 -0.000585056 22 1 -0.006586394 -0.003345914 -0.002703182 23 1 0.008854764 -0.008640694 -0.008435523 ------------------------------------------------------------------- Cartesian Forces: Max 0.046037185 RMS 0.016413120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053445457 RMS 0.009008961 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 --- -0.05137 0.00188 0.00639 0.00987 0.01018 Eigenvalues --- 0.01171 0.01403 0.01532 0.01695 0.01818 Eigenvalues --- 0.01948 0.02276 0.02368 0.02860 0.02953 Eigenvalues --- 0.03417 0.03610 0.04023 0.04314 0.04607 Eigenvalues --- 0.04985 0.05214 0.05486 0.06285 0.06734 Eigenvalues --- 0.07279 0.08001 0.08336 0.08953 0.09808 Eigenvalues --- 0.10290 0.11159 0.12573 0.12713 0.13747 Eigenvalues --- 0.13923 0.15310 0.15680 0.18431 0.20786 Eigenvalues --- 0.24616 0.26767 0.29529 0.29919 0.30593 Eigenvalues --- 0.31766 0.32542 0.33351 0.34202 0.34707 Eigenvalues --- 0.35310 0.35804 0.36489 0.38180 0.40752 Eigenvalues --- 0.41938 0.44070 0.47678 0.66883 0.70705 Eigenvalues --- 0.75293 1.18632 1.20046 Eigenvectors required to have negative eigenvalues: D21 D22 D8 R13 D72 1 0.22032 -0.20832 -0.19241 0.18972 -0.18838 D24 D6 D17 D19 D4 1 -0.18726 -0.18392 0.17838 0.17819 -0.17589 RFO step: Lambda0=1.056227392D-03 Lambda=-6.48704278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04038785 RMS(Int)= 0.00101026 Iteration 2 RMS(Cart)= 0.00097433 RMS(Int)= 0.00040946 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00040946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65395 -0.00094 0.00000 0.00001 -0.00037 2.65358 R2 2.81806 -0.00074 0.00000 0.00187 0.00148 2.81955 R3 2.30464 0.00364 0.00000 0.00042 0.00042 2.30506 R4 3.58158 0.02532 0.00000 0.09960 0.09975 3.68134 R5 2.67745 0.00480 0.00000 0.00444 0.00436 2.68182 R6 3.67109 0.02665 0.00000 0.07920 0.07933 3.75042 R7 2.80910 0.00078 0.00000 -0.00549 -0.00542 2.80368 R8 2.30285 0.00280 0.00000 0.00076 0.00076 2.30361 R9 2.62791 0.01332 0.00000 0.01079 0.01094 2.63885 R10 2.07083 0.01136 0.00000 -0.00523 -0.00514 2.06569 R11 2.05790 0.00264 0.00000 -0.00150 -0.00174 2.05616 R12 3.99379 0.05345 0.00000 0.15441 0.15429 4.14808 R13 3.75615 0.03047 0.00000 0.12142 0.12110 3.87725 R14 3.57834 0.01756 0.00000 0.11885 0.11951 3.69785 R15 2.82181 0.00521 0.00000 0.00011 0.00061 2.82242 R16 2.62092 0.02419 0.00000 0.00923 0.00921 2.63013 R17 2.08930 0.00403 0.00000 -0.00153 -0.00184 2.08747 R18 3.02002 -0.02274 0.00000 -0.06101 -0.06072 2.95929 R19 2.17279 0.02130 0.00000 0.00315 0.00344 2.17624 R20 2.09908 -0.00435 0.00000 -0.00434 -0.00434 2.09474 R21 2.80719 -0.00091 0.00000 0.00034 0.00030 2.80749 R22 2.13753 0.00150 0.00000 0.00377 0.00377 2.14129 R23 2.11123 -0.00330 0.00000 -0.00198 -0.00198 2.10924 R24 2.60221 0.01835 0.00000 0.00791 0.00755 2.60977 R25 2.08416 0.00234 0.00000 -0.00282 -0.00282 2.08135 R26 2.64617 -0.00266 0.00000 0.00244 0.00208 2.64826 R27 2.07866 0.00071 0.00000 -0.00028 -0.00028 2.07838 R28 2.07599 0.00050 0.00000 -0.00044 -0.00044 2.07555 A1 1.89317 -0.00122 0.00000 0.00041 0.00045 1.89362 A2 2.04104 0.00059 0.00000 0.00117 0.00123 2.04227 A3 2.34896 0.00064 0.00000 -0.00157 -0.00168 2.34728 A4 1.54594 -0.00437 0.00000 -0.01458 -0.01484 1.53110 A5 1.84563 0.00182 0.00000 0.01299 0.01320 1.85883 A6 1.88491 0.00315 0.00000 -0.00102 -0.00089 1.88402 A7 1.58821 -0.00125 0.00000 -0.01716 -0.01745 1.57076 A8 1.89616 -0.00008 0.00000 0.00343 0.00334 1.89951 A9 2.03028 -0.00135 0.00000 -0.00520 -0.00515 2.02513 A10 2.35658 0.00136 0.00000 0.00183 0.00187 2.35845 A11 1.87032 -0.00378 0.00000 -0.00221 -0.00237 1.86795 A12 2.17519 0.00743 0.00000 0.00591 0.00554 2.18073 A13 2.23243 -0.00327 0.00000 -0.00691 -0.00686 2.22557 A14 1.87951 0.00179 0.00000 -0.00065 -0.00058 1.87893 A15 2.13172 0.00047 0.00000 -0.01751 -0.01807 2.11365 A16 2.26587 -0.00203 0.00000 0.01460 0.01458 2.28045 A17 1.57916 0.01199 0.00000 -0.00101 -0.00104 1.57812 A18 1.28738 0.00678 0.00000 -0.01467 -0.01486 1.27251 A19 1.59721 0.00485 0.00000 -0.00846 -0.00905 1.58816 A20 2.30266 -0.00683 0.00000 -0.01802 -0.01810 2.28456 A21 1.35341 0.01232 0.00000 0.02931 0.02978 1.38319 A22 2.11594 -0.00458 0.00000 -0.00454 -0.00446 2.11148 A23 2.04488 0.00453 0.00000 0.01139 0.01160 2.05648 A24 2.11572 -0.00036 0.00000 -0.01120 -0.01222 2.10350 A25 1.98560 0.00645 0.00000 0.00679 0.00613 1.99173 A26 1.86090 -0.00373 0.00000 0.00248 0.00224 1.86313 A27 1.93660 0.00276 0.00000 0.01367 0.01219 1.94879 A28 1.49735 0.01545 0.00000 0.04997 0.05012 1.54747 A29 2.22568 -0.01600 0.00000 -0.05930 -0.05994 2.16574 A30 1.85701 -0.00077 0.00000 0.01201 0.01339 1.87040 A31 1.90977 0.00478 0.00000 0.01177 0.01194 1.92171 A32 1.74754 0.00889 0.00000 0.04403 0.04420 1.79174 A33 2.14436 -0.01331 0.00000 -0.05563 -0.05557 2.08879 A34 1.88249 -0.00419 0.00000 -0.01123 -0.01216 1.87033 A35 1.90918 0.00535 0.00000 0.01518 0.01485 1.92403 A36 1.84839 -0.00131 0.00000 0.00044 0.00116 1.84954 A37 2.11757 -0.00008 0.00000 -0.01032 -0.01011 2.10746 A38 2.04356 -0.00098 0.00000 0.01012 0.00983 2.05339 A39 2.11123 0.00092 0.00000 -0.00376 -0.00402 2.10721 A40 1.25377 0.00927 0.00000 0.00608 0.00593 1.25970 A41 1.89676 -0.00851 0.00000 -0.01931 -0.01933 1.87744 A42 1.57704 0.00429 0.00000 0.00802 0.00821 1.58525 A43 2.07407 -0.00078 0.00000 -0.00214 -0.00226 2.07182 A44 2.12728 0.00075 0.00000 -0.00616 -0.00610 2.12118 A45 2.08180 -0.00001 0.00000 0.00832 0.00836 2.09017 A46 2.05852 -0.00295 0.00000 -0.00465 -0.00450 2.05401 A47 2.12379 0.00077 0.00000 -0.00404 -0.00419 2.11959 A48 2.10060 0.00210 0.00000 0.00823 0.00806 2.10866 A49 2.09656 0.00764 0.00000 0.01291 0.01288 2.10944 A50 2.74447 0.00088 0.00000 -0.01125 -0.01105 2.73342 D1 0.02771 0.00109 0.00000 0.00268 0.00270 0.03041 D2 -3.11933 0.00155 0.00000 0.00290 0.00265 -3.11669 D3 -0.00800 0.00172 0.00000 -0.00309 -0.00317 -0.01117 D4 -3.04194 -0.00017 0.00000 0.02708 0.02644 -3.01551 D5 3.14042 0.00115 0.00000 -0.00338 -0.00312 3.13730 D6 0.10647 -0.00074 0.00000 0.02678 0.02649 0.13296 D7 -1.20727 -0.00056 0.00000 -0.00039 -0.00010 -1.20737 D8 2.04196 -0.00246 0.00000 0.02978 0.02951 2.07148 D9 -0.87520 0.00252 0.00000 0.02329 0.02375 -0.85145 D10 1.50310 0.00201 0.00000 0.01940 0.01961 1.52271 D11 -0.03645 -0.00340 0.00000 -0.00150 -0.00146 -0.03791 D12 3.12166 0.00059 0.00000 -0.00498 -0.00497 3.11669 D13 1.11245 -0.00165 0.00000 0.01028 0.01003 1.12248 D14 -2.01264 0.00234 0.00000 0.00680 0.00652 -2.00611 D15 -1.05485 0.00221 0.00000 0.01262 0.01308 -1.04177 D16 0.03147 0.00434 0.00000 -0.00050 -0.00060 0.03087 D17 3.07053 0.00770 0.00000 -0.03223 -0.03245 3.03807 D18 -3.13106 -0.00076 0.00000 0.00382 0.00378 -3.12728 D19 -0.09200 0.00260 0.00000 -0.02791 -0.02808 -0.12008 D20 -0.01405 -0.00365 0.00000 0.00212 0.00223 -0.01182 D21 3.00881 -0.00132 0.00000 -0.03394 -0.03410 2.97472 D22 -3.04869 -0.00798 0.00000 0.03422 0.03419 -3.01450 D23 -0.02583 -0.00565 0.00000 -0.00184 -0.00214 -0.02796 D24 2.10926 -0.00207 0.00000 0.01317 0.01326 2.12251 D25 -1.15661 0.00218 0.00000 -0.02477 -0.02470 -1.18131 D26 -1.48791 -0.00679 0.00000 -0.04221 -0.04206 -1.52997 D27 -0.99645 -0.00958 0.00000 -0.06931 -0.06861 -1.06506 D28 1.78736 -0.00945 0.00000 -0.00301 -0.00301 1.78435 D29 2.27882 -0.01224 0.00000 -0.03010 -0.02956 2.24926 D30 -1.13982 0.00193 0.00000 -0.00396 -0.00371 -1.14353 D31 0.86983 0.00486 0.00000 -0.00100 -0.00093 0.86890 D32 2.98556 0.00475 0.00000 0.00706 0.00715 2.99271 D33 0.20739 -0.00216 0.00000 0.00988 0.01006 0.21745 D34 -1.90490 -0.00521 0.00000 -0.00563 -0.00548 -1.91038 D35 -1.43700 -0.01689 0.00000 -0.04726 -0.04784 -1.48483 D36 0.18160 0.00107 0.00000 0.01293 0.01263 0.19423 D37 2.19672 -0.00054 0.00000 0.03561 0.03633 2.23306 D38 0.34097 -0.00787 0.00000 -0.02059 -0.02070 0.32027 D39 1.95956 0.01009 0.00000 0.03960 0.03977 1.99933 D40 -2.30849 0.00848 0.00000 0.06228 0.06348 -2.24502 D41 -2.92288 -0.01168 0.00000 -0.06111 -0.06158 -2.98446 D42 -1.30428 0.00628 0.00000 -0.00091 -0.00111 -1.30540 D43 0.71084 0.00467 0.00000 0.02176 0.02259 0.73343 D44 1.70814 0.00026 0.00000 -0.00397 -0.00352 1.70462 D45 -1.40793 0.00359 0.00000 0.01634 0.01662 -1.39131 D46 -0.59207 0.00196 0.00000 0.00063 0.00071 -0.59136 D47 2.57505 0.00528 0.00000 0.02094 0.02085 2.59590 D48 2.67675 0.00559 0.00000 0.04119 0.04101 2.71776 D49 -0.43932 0.00892 0.00000 0.06150 0.06115 -0.37817 D50 0.27449 0.00668 0.00000 0.02778 0.02779 0.30227 D51 2.24949 0.00774 0.00000 0.03957 0.03977 2.28926 D52 -1.99972 0.00630 0.00000 0.04680 0.04626 -1.95346 D53 -1.58114 0.00367 0.00000 0.00287 0.00227 -1.57887 D54 0.39386 0.00473 0.00000 0.01465 0.01425 0.40811 D55 2.42784 0.00328 0.00000 0.02189 0.02074 2.44858 D56 2.82611 -0.00480 0.00000 -0.04171 -0.04024 2.78587 D57 -1.48207 -0.00374 0.00000 -0.02992 -0.02826 -1.51033 D58 0.55191 -0.00519 0.00000 -0.02269 -0.02177 0.53014 D59 0.26353 -0.00385 0.00000 -0.03079 -0.03084 0.23269 D60 -0.36988 -0.00623 0.00000 -0.03208 -0.03231 -0.40219 D61 2.24557 0.00724 0.00000 -0.00890 -0.00885 2.23673 D62 1.61217 0.00486 0.00000 -0.01019 -0.01032 1.60185 D63 -1.80449 -0.00480 0.00000 -0.05382 -0.05300 -1.85749 D64 -2.43789 -0.00718 0.00000 -0.05511 -0.05448 -2.49237 D65 -0.72812 0.00113 0.00000 -0.01207 -0.01201 -0.74013 D66 2.56960 0.00199 0.00000 0.01651 0.01653 2.58613 D67 -2.61355 -0.00930 0.00000 -0.06284 -0.06274 -2.67630 D68 0.68417 -0.00844 0.00000 -0.03427 -0.03421 0.64996 D69 1.66693 -0.00827 0.00000 -0.06518 -0.06514 1.60178 D70 -1.31854 -0.00741 0.00000 -0.03661 -0.03661 -1.35515 D71 2.32363 -0.01719 0.00000 -0.03559 -0.03581 2.28782 D72 0.54730 -0.01205 0.00000 -0.01661 -0.01679 0.53052 D73 -2.58640 -0.00562 0.00000 -0.01837 -0.01864 -2.60504 D74 -0.98012 -0.01826 0.00000 -0.06407 -0.06402 -1.04414 D75 -2.75645 -0.01312 0.00000 -0.04509 -0.04500 -2.80145 D76 0.39304 -0.00669 0.00000 -0.04685 -0.04686 0.34618 D77 -1.22987 0.00243 0.00000 0.01920 0.01924 -1.21063 D78 1.88656 -0.00087 0.00000 -0.00101 -0.00096 1.88560 D79 0.15024 0.00884 0.00000 0.01621 0.01604 0.16628 D80 -3.01653 0.00554 0.00000 -0.00400 -0.00415 -3.02068 D81 -2.99904 0.00259 0.00000 0.01786 0.01780 -2.98124 D82 0.11738 -0.00071 0.00000 -0.00235 -0.00240 0.11499 Item Value Threshold Converged? Maximum Force 0.053445 0.000450 NO RMS Force 0.009009 0.000300 NO Maximum Displacement 0.169253 0.001800 NO RMS Displacement 0.040392 0.001200 NO Predicted change in Energy=-3.103385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431877 -1.734280 0.137847 2 8 0 -2.058135 -1.235902 1.291640 3 6 0 -2.510561 0.079415 1.010114 4 6 0 -2.103791 0.440661 -0.370192 5 6 0 -1.452798 -0.671138 -0.908803 6 1 0 -2.395284 1.357504 -0.889169 7 1 0 -1.124774 -0.876911 -1.925642 8 8 0 -3.105236 0.645010 1.911486 9 8 0 -1.001334 -2.874378 0.189725 10 6 0 0.536831 -0.324654 -0.856167 11 6 0 0.745497 -0.167482 0.614371 12 6 0 0.322359 1.232267 1.174713 13 6 0 -0.563954 1.924363 0.203817 14 6 0 -0.284430 1.901024 -1.148428 15 6 0 0.377341 0.785866 -1.679835 16 1 0 -0.313509 0.958730 2.071831 17 1 0 -0.177268 -0.623236 1.131101 18 1 0 1.630581 -0.735330 0.964972 19 1 0 0.669684 -1.331312 -1.291158 20 1 0 -1.337729 2.596443 0.607133 21 1 0 -0.563806 2.735573 -1.808057 22 1 0 0.717224 0.778139 -2.724231 23 1 0 1.102568 1.934598 1.553955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404215 0.000000 3 C 2.283396 1.419157 0.000000 4 C 2.332368 2.361067 1.483645 0.000000 5 C 1.492040 2.351030 2.316124 1.396421 0.000000 6 H 3.397358 3.405195 2.292176 1.093117 2.236974 7 H 2.255523 3.369117 3.384321 2.261393 1.088074 8 O 3.406898 2.240192 1.219020 2.500141 3.523752 9 O 1.219787 2.239564 3.416972 3.538135 2.502968 10 C 2.617426 3.489599 3.596230 2.791910 2.020258 11 C 2.724498 3.075804 3.289298 3.075328 2.721438 12 C 3.599005 3.431076 3.062939 2.983215 3.333942 13 C 3.760759 3.661040 2.800576 2.214036 2.960505 14 C 4.023254 4.352041 3.596278 2.459346 2.835228 15 C 3.595605 4.341516 4.009348 2.826720 2.463079 16 H 3.499049 2.910125 2.593738 3.071967 3.583103 17 H 1.948080 1.984639 2.439797 2.664066 2.406341 18 H 3.325762 3.736832 4.220771 4.136563 3.608653 19 H 2.573130 3.757785 4.171326 3.417635 2.255428 20 H 4.357093 3.959091 2.805950 2.487852 3.603941 21 H 4.951735 5.254880 4.334411 3.115386 3.633820 22 H 4.372914 5.280739 4.985192 3.689650 3.178865 23 H 4.678615 4.484520 4.097824 4.026776 4.402832 6 7 8 9 10 6 H 0.000000 7 H 2.771477 0.000000 8 O 2.975794 4.578431 0.000000 9 O 4.584314 2.912025 4.447129 0.000000 10 C 3.380538 2.051755 4.675981 3.156095 0.000000 11 C 3.801410 3.233090 4.143766 3.249466 1.493561 12 C 3.414802 4.019332 3.554731 4.425709 2.567971 13 C 2.206744 3.563180 3.318282 4.818653 2.719074 14 C 2.195069 3.004523 4.347136 5.010895 2.390298 15 C 2.939280 2.254239 5.004575 4.335134 1.391805 16 H 3.641473 4.472977 2.813871 4.325291 3.308069 17 H 3.595054 3.210264 3.284881 2.575445 2.132679 18 H 4.901569 3.995958 5.022867 3.479011 2.163676 19 H 4.096993 1.956816 5.330366 2.714106 1.104640 20 H 2.211857 4.304008 2.938283 5.497024 3.766699 21 H 2.469361 3.657670 4.966319 5.971107 3.388581 22 H 3.659347 2.601901 6.009892 4.978500 2.176777 23 H 4.305445 4.997322 4.415481 5.423447 3.351561 11 12 13 14 15 11 C 0.000000 12 C 1.565991 0.000000 13 C 2.501805 1.485659 0.000000 14 C 2.906359 2.492471 1.381030 0.000000 15 C 2.511532 2.889766 2.393816 1.401396 0.000000 16 H 2.124626 1.133124 2.117698 3.355418 3.818659 17 H 1.151615 1.922088 2.738547 3.402884 3.192886 18 H 1.108488 2.372104 3.531190 3.883824 3.298433 19 H 2.234119 3.573947 3.788961 3.373233 2.172321 20 H 3.461093 2.222389 1.101401 2.162184 3.383767 21 H 4.001270 3.455739 2.169263 1.099834 2.168768 22 H 3.470052 3.945113 3.395396 2.178839 1.098336 23 H 2.330034 1.116162 2.144824 3.037724 3.507555 16 17 18 19 20 16 H 0.000000 17 H 1.845576 0.000000 18 H 2.806147 1.818924 0.000000 19 H 4.185768 2.661961 2.523617 0.000000 20 H 2.424143 3.462303 4.476564 4.802132 0.000000 21 H 4.274734 4.479917 4.955017 4.281149 2.539972 22 H 4.908893 4.198518 4.090847 2.550636 4.315906 23 H 1.796047 2.891245 2.784639 4.352956 2.699918 21 22 23 21 H 0.000000 22 H 2.512361 0.000000 23 H 3.836859 4.448456 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 -1.452119 -1.038607 -0.218634 2 8 0 -1.991477 0.167426 0.257179 3 6 0 -1.250445 1.233813 -0.315269 4 6 0 -0.162885 0.667187 -1.150346 5 6 0 -0.290907 -0.722462 -1.100578 6 1 0 0.508514 1.251539 -1.784902 7 1 0 0.208670 -1.501394 -1.672935 8 8 0 -1.615626 2.358511 -0.019119 9 8 0 -1.987841 -2.069688 0.152516 10 6 0 1.104723 -1.439916 0.171789 11 6 0 0.694193 -0.758862 1.436050 12 6 0 1.142764 0.738500 1.531028 13 6 0 1.505239 1.249471 0.183918 14 6 0 2.245235 0.476308 -0.688933 15 6 0 2.118225 -0.917929 -0.626625 16 1 0 0.188559 1.264303 1.842465 17 1 0 -0.388054 -0.396763 1.281639 18 1 0 0.685169 -1.460341 2.294299 19 1 0 0.693982 -2.445488 -0.029071 20 1 0 1.322335 2.315354 -0.024702 21 1 0 2.929605 0.929952 -1.420697 22 1 0 2.770539 -1.569595 -1.223416 23 1 0 1.916084 1.037419 2.278318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117002 0.9412858 0.7134007 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 476.5361429789 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.004566 -0.010675 0.009465 Ang= 1.72 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) = 0.183769511463E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.016785930 -0.009049738 -0.008795201 2 8 -0.015656326 -0.000271122 0.004813489 3 6 -0.003891922 -0.001453898 -0.003570983 4 6 -0.008481128 -0.005236435 0.006154459 5 6 -0.009757683 -0.008259785 0.001961026 6 1 -0.021624611 -0.009904901 -0.001962119 7 1 -0.029324799 -0.009547899 -0.013854985 8 8 -0.000414164 0.000207544 0.001830455 9 8 -0.000423262 -0.002448792 0.000350214 10 6 0.019998828 0.006056164 0.008587712 11 6 -0.038984792 0.019869529 0.010585121 12 6 0.003577946 -0.019975514 -0.004204797 13 6 0.003105165 0.005304937 0.003986077 14 6 0.032408241 0.016239355 -0.008173435 15 6 0.023151485 0.015818274 -0.000860317 16 1 0.003325815 0.008749913 0.005274610 17 1 0.031061462 -0.018120985 0.001222696 18 1 0.006994344 0.015536544 0.001850540 19 1 0.021447986 -0.000394060 0.001740419 20 1 0.005724296 0.006801271 0.003441774 21 1 -0.005221603 -0.001989556 -0.000864008 22 1 -0.006532951 -0.002762858 -0.002332453 23 1 0.006303604 -0.005167988 -0.007180292 ------------------------------------------------------------------- Cartesian Forces: Max 0.038984792 RMS 0.012287641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038547298 RMS 0.006373413 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 --- -0.04937 0.00212 0.00671 0.00966 0.01016 Eigenvalues --- 0.01260 0.01470 0.01525 0.01705 0.01830 Eigenvalues --- 0.01949 0.02273 0.02380 0.02873 0.02923 Eigenvalues --- 0.03427 0.03632 0.04014 0.04317 0.04563 Eigenvalues --- 0.05183 0.05216 0.05467 0.06246 0.06612 Eigenvalues --- 0.07666 0.07934 0.08341 0.08875 0.09837 Eigenvalues --- 0.10219 0.11130 0.12551 0.12620 0.13003 Eigenvalues --- 0.13731 0.14773 0.15596 0.18390 0.20756 Eigenvalues --- 0.24552 0.26743 0.29485 0.29900 0.30597 Eigenvalues --- 0.31635 0.32540 0.33344 0.33992 0.34642 Eigenvalues --- 0.35278 0.35765 0.36484 0.38073 0.40598 Eigenvalues --- 0.41913 0.44052 0.47651 0.66821 0.70692 Eigenvalues --- 0.75248 1.18631 1.20041 Eigenvectors required to have negative eigenvalues: R13 D21 D72 D38 D24 1 0.27273 0.20392 -0.19548 -0.18651 -0.18295 D22 D8 D6 R14 D46 1 -0.17855 -0.17171 -0.16628 0.16290 0.16139 RFO step: Lambda0=9.779709392D-03 Lambda=-4.65044081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04211970 RMS(Int)= 0.00106429 Iteration 2 RMS(Cart)= 0.00089655 RMS(Int)= 0.00059545 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00059545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65358 -0.00138 0.00000 -0.00236 -0.00297 2.65061 R2 2.81955 -0.00082 0.00000 -0.00007 -0.00003 2.81952 R3 2.30506 0.00215 0.00000 0.00052 0.00052 2.30559 R4 3.68134 0.01924 0.00000 0.10169 0.10177 3.78311 R5 2.68182 0.00184 0.00000 0.00118 0.00081 2.68262 R6 3.75042 0.02071 0.00000 0.10378 0.10361 3.85403 R7 2.80368 0.00085 0.00000 -0.00652 -0.00630 2.79739 R8 2.30361 0.00165 0.00000 0.00101 0.00101 2.30463 R9 2.63885 0.00136 0.00000 0.01800 0.01839 2.65724 R10 2.06569 0.00760 0.00000 -0.00458 -0.00484 2.06085 R11 2.05616 0.00240 0.00000 -0.00002 0.00015 2.05631 R12 4.14808 0.03855 0.00000 0.17519 0.17521 4.32329 R13 3.87725 0.02427 0.00000 0.06081 0.06002 3.93727 R14 3.69785 0.01624 0.00000 0.09894 0.10002 3.79786 R15 2.82242 0.00244 0.00000 -0.00123 -0.00094 2.82149 R16 2.63013 0.00884 0.00000 0.01849 0.01879 2.64892 R17 2.08747 0.00191 0.00000 -0.00007 -0.00025 2.08722 R18 2.95929 -0.01368 0.00000 0.03550 0.03573 2.99502 R19 2.17624 0.01411 0.00000 -0.00797 -0.00820 2.16804 R20 2.09474 -0.00179 0.00000 0.00084 0.00084 2.09558 R21 2.80749 -0.00087 0.00000 -0.00343 -0.00342 2.80407 R22 2.14129 0.00020 0.00000 -0.00598 -0.00598 2.13532 R23 2.10924 -0.00129 0.00000 0.00121 0.00121 2.11045 R24 2.60977 0.00530 0.00000 0.01115 0.01086 2.62063 R25 2.08135 0.00139 0.00000 0.00131 0.00131 2.08266 R26 2.64826 0.00047 0.00000 -0.01722 -0.01737 2.63088 R27 2.07838 0.00033 0.00000 0.00025 0.00025 2.07863 R28 2.07555 0.00022 0.00000 -0.00059 -0.00059 2.07497 A1 1.89362 -0.00105 0.00000 0.00080 0.00116 1.89477 A2 2.04227 0.00035 0.00000 0.00046 0.00027 2.04254 A3 2.34728 0.00070 0.00000 -0.00128 -0.00147 2.34581 A4 1.53110 -0.00337 0.00000 -0.03543 -0.03526 1.49583 A5 1.85883 0.00106 0.00000 0.02249 0.02246 1.88129 A6 1.88402 0.00127 0.00000 0.00123 0.00106 1.88508 A7 1.57076 -0.00133 0.00000 -0.01548 -0.01547 1.55529 A8 1.89951 -0.00067 0.00000 0.00275 0.00288 1.90239 A9 2.02513 -0.00068 0.00000 -0.00540 -0.00545 2.01968 A10 2.35845 0.00131 0.00000 0.00264 0.00257 2.36102 A11 1.86795 -0.00148 0.00000 -0.00289 -0.00309 1.86486 A12 2.18073 0.00442 0.00000 0.02194 0.01974 2.20046 A13 2.22557 -0.00256 0.00000 -0.03033 -0.03147 2.19410 A14 1.87893 0.00184 0.00000 -0.00273 -0.00311 1.87582 A15 2.11365 -0.00073 0.00000 -0.00214 -0.00443 2.10922 A16 2.28045 -0.00085 0.00000 -0.00723 -0.00814 2.27231 A17 1.57812 0.00847 0.00000 -0.00329 -0.00337 1.57475 A18 1.27251 0.00548 0.00000 -0.04104 -0.04068 1.23183 A19 1.58816 0.00362 0.00000 -0.03287 -0.03365 1.55451 A20 2.28456 -0.00591 0.00000 -0.01007 -0.01056 2.27400 A21 1.38319 0.00807 0.00000 0.04997 0.05081 1.43400 A22 2.11148 -0.00223 0.00000 -0.00414 -0.00484 2.10663 A23 2.05648 0.00267 0.00000 0.00184 0.00084 2.05732 A24 2.10350 -0.00066 0.00000 -0.01126 -0.01348 2.09002 A25 1.99173 0.00336 0.00000 -0.01029 -0.01099 1.98075 A26 1.86313 -0.00179 0.00000 0.01533 0.01542 1.87855 A27 1.94879 0.00128 0.00000 0.00966 0.00822 1.95701 A28 1.54747 0.01206 0.00000 0.04262 0.04285 1.59032 A29 2.16574 -0.01126 0.00000 -0.04342 -0.04420 2.12154 A30 1.87040 -0.00020 0.00000 0.00944 0.01014 1.88054 A31 1.92171 0.00264 0.00000 -0.01163 -0.01112 1.91059 A32 1.79174 0.00619 0.00000 0.01969 0.01974 1.81147 A33 2.08879 -0.00872 0.00000 -0.03621 -0.03664 2.05215 A34 1.87033 -0.00207 0.00000 0.01973 0.01941 1.88974 A35 1.92403 0.00309 0.00000 0.00885 0.00781 1.93183 A36 1.84954 -0.00070 0.00000 0.00789 0.00809 1.85763 A37 2.10746 0.00048 0.00000 -0.00969 -0.01059 2.09687 A38 2.05339 -0.00102 0.00000 0.00624 0.00498 2.05837 A39 2.10721 0.00057 0.00000 -0.01023 -0.01125 2.09596 A40 1.25970 0.00727 0.00000 -0.03219 -0.03182 1.22788 A41 1.87744 -0.00693 0.00000 -0.02786 -0.02815 1.84929 A42 1.58525 0.00254 0.00000 0.03527 0.03504 1.62029 A43 2.07182 -0.00038 0.00000 -0.00075 -0.00127 2.07055 A44 2.12118 0.00020 0.00000 -0.01153 -0.01133 2.10985 A45 2.09017 0.00016 0.00000 0.01238 0.01252 2.10269 A46 2.05401 -0.00120 0.00000 -0.00554 -0.00494 2.04907 A47 2.11959 0.00028 0.00000 -0.00861 -0.00905 2.11055 A48 2.10866 0.00081 0.00000 0.01302 0.01249 2.12115 A49 2.10944 0.00558 0.00000 -0.00187 -0.00227 2.10718 A50 2.73342 0.00056 0.00000 -0.03143 -0.03134 2.70208 D1 0.03041 0.00080 0.00000 0.02132 0.02144 0.05185 D2 -3.11669 0.00096 0.00000 0.01682 0.01668 -3.10000 D3 -0.01117 0.00098 0.00000 -0.01349 -0.01374 -0.02491 D4 -3.01551 -0.00066 0.00000 0.06828 0.06778 -2.94772 D5 3.13730 0.00079 0.00000 -0.00788 -0.00782 3.12948 D6 0.13296 -0.00085 0.00000 0.07389 0.07370 0.20666 D7 -1.20737 -0.00095 0.00000 -0.01265 -0.01229 -1.21967 D8 2.07148 -0.00259 0.00000 0.06912 0.06923 2.14070 D9 -0.85145 0.00170 0.00000 0.04383 0.04422 -0.80722 D10 1.52271 0.00141 0.00000 0.03441 0.03440 1.55711 D11 -0.03791 -0.00222 0.00000 -0.02132 -0.02129 -0.05920 D12 3.11669 0.00049 0.00000 -0.02104 -0.02142 3.09527 D13 1.12248 -0.00106 0.00000 -0.01630 -0.01645 1.10602 D14 -2.00611 0.00165 0.00000 -0.01602 -0.01658 -2.02269 D15 -1.04177 0.00211 0.00000 0.00620 0.00692 -1.03485 D16 0.03087 0.00277 0.00000 0.01271 0.01247 0.04334 D17 3.03807 0.00529 0.00000 -0.07446 -0.07598 2.96209 D18 -3.12728 -0.00070 0.00000 0.01226 0.01254 -3.11474 D19 -0.12008 0.00182 0.00000 -0.07491 -0.07591 -0.19599 D20 -0.01182 -0.00225 0.00000 0.00039 0.00068 -0.01114 D21 2.97472 -0.00035 0.00000 -0.09137 -0.09068 2.88404 D22 -3.01450 -0.00557 0.00000 0.08513 0.08357 -2.93093 D23 -0.02796 -0.00367 0.00000 -0.00663 -0.00779 -0.03575 D24 2.12251 -0.00249 0.00000 0.06347 0.06387 2.18638 D25 -1.18131 0.00081 0.00000 -0.03838 -0.03744 -1.21875 D26 -1.52997 -0.00430 0.00000 -0.08422 -0.08457 -1.61455 D27 -1.06506 -0.00667 0.00000 -0.10114 -0.10062 -1.16568 D28 1.78435 -0.00660 0.00000 0.01813 0.01714 1.80149 D29 2.24926 -0.00897 0.00000 0.00122 0.00109 2.25035 D30 -1.14353 -0.00020 0.00000 0.02141 0.02087 -1.12266 D31 0.86890 0.00226 0.00000 0.01997 0.02056 0.88946 D32 2.99271 0.00193 0.00000 0.04074 0.04072 3.03343 D33 0.21745 -0.00158 0.00000 0.00269 0.00220 0.21965 D34 -1.91038 -0.00396 0.00000 -0.03358 -0.03389 -1.94428 D35 -1.48483 -0.01269 0.00000 -0.04290 -0.04325 -1.52809 D36 0.19423 0.00150 0.00000 0.00994 0.00965 0.20387 D37 2.23306 0.00088 0.00000 0.03565 0.03604 2.26910 D38 0.32027 -0.00729 0.00000 0.02241 0.02239 0.34266 D39 1.99933 0.00690 0.00000 0.07524 0.07529 2.07462 D40 -2.24502 0.00628 0.00000 0.10095 0.10168 -2.14334 D41 -2.98446 -0.00890 0.00000 -0.07215 -0.07241 -3.05687 D42 -1.30540 0.00530 0.00000 -0.01931 -0.01951 -1.32491 D43 0.73343 0.00467 0.00000 0.00640 0.00688 0.74031 D44 1.70462 -0.00016 0.00000 -0.01943 -0.01903 1.68559 D45 -1.39131 0.00270 0.00000 0.00847 0.00876 -1.38255 D46 -0.59136 0.00243 0.00000 -0.03788 -0.03811 -0.62946 D47 2.59590 0.00530 0.00000 -0.00998 -0.01032 2.58558 D48 2.71776 0.00377 0.00000 0.05797 0.05710 2.77486 D49 -0.37817 0.00664 0.00000 0.08588 0.08489 -0.29328 D50 0.30227 0.00547 0.00000 0.01588 0.01575 0.31802 D51 2.28926 0.00728 0.00000 0.04348 0.04318 2.33244 D52 -1.95346 0.00633 0.00000 0.04875 0.04797 -1.90549 D53 -1.57887 0.00147 0.00000 -0.01951 -0.01958 -1.59845 D54 0.40811 0.00328 0.00000 0.00808 0.00785 0.41596 D55 2.44858 0.00233 0.00000 0.01335 0.01264 2.46122 D56 2.78587 -0.00439 0.00000 -0.05186 -0.05070 2.73518 D57 -1.51033 -0.00258 0.00000 -0.02426 -0.02327 -1.53359 D58 0.53014 -0.00353 0.00000 -0.01899 -0.01848 0.51167 D59 0.23269 -0.00365 0.00000 -0.02817 -0.02834 0.20435 D60 -0.40219 -0.00478 0.00000 -0.01738 -0.01764 -0.41983 D61 2.23673 0.00355 0.00000 -0.02357 -0.02317 2.21356 D62 1.60185 0.00242 0.00000 -0.01278 -0.01247 1.58937 D63 -1.85749 -0.00410 0.00000 -0.05251 -0.05199 -1.90948 D64 -2.49237 -0.00522 0.00000 -0.04172 -0.04129 -2.53366 D65 -0.74013 0.00130 0.00000 -0.04725 -0.04727 -0.78739 D66 2.58613 0.00102 0.00000 0.03645 0.03679 2.62292 D67 -2.67630 -0.00610 0.00000 -0.07477 -0.07491 -2.75121 D68 0.64996 -0.00637 0.00000 0.00893 0.00915 0.65911 D69 1.60178 -0.00572 0.00000 -0.09947 -0.09972 1.50206 D70 -1.35515 -0.00599 0.00000 -0.01577 -0.01566 -1.37081 D71 2.28782 -0.01331 0.00000 -0.00912 -0.00937 2.27845 D72 0.53052 -0.00896 0.00000 0.03907 0.03905 0.56956 D73 -2.60504 -0.00525 0.00000 0.01816 0.01817 -2.58687 D74 -1.04414 -0.01320 0.00000 -0.09367 -0.09353 -1.13767 D75 -2.80145 -0.00885 0.00000 -0.04548 -0.04511 -2.84655 D76 0.34618 -0.00514 0.00000 -0.06639 -0.06599 0.28019 D77 -1.21063 0.00126 0.00000 0.05779 0.05731 -1.15332 D78 1.88560 -0.00160 0.00000 0.02947 0.02875 1.91435 D79 0.16628 0.00618 0.00000 0.00646 0.00643 0.17271 D80 -3.02068 0.00332 0.00000 -0.02185 -0.02213 -3.04281 D81 -2.98124 0.00254 0.00000 0.02691 0.02714 -2.95410 D82 0.11499 -0.00032 0.00000 -0.00140 -0.00142 0.11357 Item Value Threshold Converged? Maximum Force 0.038547 0.000450 NO RMS Force 0.006373 0.000300 NO Maximum Displacement 0.149526 0.001800 NO RMS Displacement 0.042070 0.001200 NO Predicted change in Energy=-1.985550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471799 -1.779310 0.132798 2 8 0 -2.099358 -1.295060 1.289984 3 6 0 -2.542336 0.027954 1.028029 4 6 0 -2.104614 0.422742 -0.329863 5 6 0 -1.453166 -0.691380 -0.888086 6 1 0 -2.423321 1.312478 -0.874022 7 1 0 -1.176451 -0.898995 -1.919786 8 8 0 -3.157048 0.568939 1.931788 9 8 0 -1.064920 -2.929144 0.162581 10 6 0 0.514877 -0.313242 -0.853325 11 6 0 0.725256 -0.163865 0.617278 12 6 0 0.325921 1.266680 1.170429 13 6 0 -0.555742 1.947522 0.190156 14 6 0 -0.239371 1.930993 -1.159951 15 6 0 0.409791 0.814320 -1.679434 16 1 0 -0.282276 1.037856 2.094848 17 1 0 -0.171870 -0.644031 1.147233 18 1 0 1.640887 -0.685025 0.963330 19 1 0 0.692007 -1.306828 -1.302045 20 1 0 -1.298142 2.665428 0.574947 21 1 0 -0.506827 2.774794 -1.812934 22 1 0 0.764185 0.787702 -2.718353 23 1 0 1.151917 1.944441 1.495425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402643 0.000000 3 C 2.283351 1.419583 0.000000 4 C 2.337422 2.361096 1.480314 0.000000 5 C 1.492027 2.350741 2.318454 1.406152 0.000000 6 H 3.387955 3.403987 2.298253 1.090557 2.226398 7 H 2.252840 3.363220 3.378534 2.266347 1.088155 8 O 3.404512 2.237211 1.219555 2.498811 3.527507 9 O 1.220064 2.238600 3.417044 3.543812 2.502443 10 C 2.658698 3.520222 3.605893 2.770815 2.004343 11 C 2.769735 3.116180 3.298890 3.041274 2.699985 12 C 3.685991 3.529700 3.127558 2.978357 3.352109 13 C 3.838193 3.755890 2.886751 2.234811 2.988609 14 C 4.117818 4.457482 3.703034 2.538306 2.902421 15 C 3.681234 4.422980 4.082129 2.880435 2.522692 16 H 3.633321 3.064651 2.695528 3.094915 3.641309 17 H 2.001937 2.039467 2.466756 2.656184 2.405511 18 H 3.402360 3.803718 4.244040 4.114397 3.605682 19 H 2.638952 3.809261 4.203792 3.428941 2.269781 20 H 4.470050 4.103497 2.951198 2.549258 3.665059 21 H 5.045484 5.359847 4.445166 3.206957 3.710157 22 H 4.440522 5.348321 5.054274 3.750745 3.233297 23 H 4.754677 4.594274 4.187945 4.031406 4.406260 6 7 8 9 10 6 H 0.000000 7 H 2.745710 0.000000 8 O 2.993956 4.572988 0.000000 9 O 4.572872 2.910360 4.443386 0.000000 10 C 3.358036 2.083516 4.692349 3.220367 0.000000 11 C 3.783795 3.254781 4.163800 3.325394 1.493066 12 C 3.426400 4.061613 3.632848 4.533777 2.574381 13 C 2.241341 3.597193 3.420609 4.903253 2.710375 14 C 2.287784 3.076410 4.463954 5.104072 2.387363 15 C 2.987202 2.347207 5.081680 4.425078 1.401748 16 H 3.670651 4.546232 2.917325 4.481436 3.339557 17 H 3.603114 3.237406 3.316340 2.643638 2.140858 18 H 4.887092 4.036772 5.052773 3.605365 2.169413 19 H 4.092583 2.009743 5.365762 2.804252 1.104508 20 H 2.279476 4.352426 3.113168 5.614595 3.768219 21 H 2.587059 3.735846 5.090423 6.062099 3.391268 22 H 3.719831 2.692346 6.086686 5.045825 2.180037 23 H 4.335434 5.016980 4.544183 5.517487 3.319575 11 12 13 14 15 11 C 0.000000 12 C 1.584899 0.000000 13 C 2.506261 1.483850 0.000000 14 C 2.911611 2.488281 1.386778 0.000000 15 C 2.516198 2.886760 2.389930 1.392203 0.000000 16 H 2.154639 1.129962 2.128409 3.375389 3.843712 17 H 1.147278 1.974626 2.789175 3.458092 3.233444 18 H 1.108935 2.362451 3.514722 3.858398 3.278388 19 H 2.234115 3.587490 3.791350 3.372112 2.172864 20 H 3.478626 2.224563 1.102094 2.161079 3.380217 21 H 4.007453 3.445045 2.167751 1.099964 2.168287 22 H 3.468924 3.942604 3.398061 2.177810 1.098025 23 H 2.323389 1.116804 2.149379 2.997813 3.450746 16 17 18 19 20 16 H 0.000000 17 H 1.933625 0.000000 18 H 2.819079 1.822522 0.000000 19 H 4.240949 2.680400 2.533562 0.000000 20 H 2.447667 3.542389 4.473731 4.823133 0.000000 21 H 4.282305 4.534661 4.928556 4.284606 2.517959 22 H 4.931994 4.227152 4.061073 2.529465 4.315655 23 H 1.799476 2.928111 2.726959 4.313711 2.714755 21 22 23 21 H 0.000000 22 H 2.526617 0.000000 23 H 3.792909 4.386833 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 -1.507598 -1.028164 -0.198255 2 8 0 -2.029672 0.186265 0.270795 3 6 0 -1.277313 1.240803 -0.309827 4 6 0 -0.181897 0.661956 -1.119967 5 6 0 -0.326311 -0.735535 -1.061432 6 1 0 0.464197 1.206852 -1.809145 7 1 0 0.124118 -1.514338 -1.673527 8 8 0 -1.647703 2.369485 -0.033775 9 8 0 -2.066369 -2.049600 0.166434 10 6 0 1.094397 -1.432899 0.168473 11 6 0 0.712973 -0.732176 1.430514 12 6 0 1.227323 0.765240 1.501872 13 6 0 1.574538 1.234431 0.137646 14 6 0 2.311845 0.422730 -0.711280 15 6 0 2.148253 -0.957065 -0.623906 16 1 0 0.323727 1.343805 1.856260 17 1 0 -0.372238 -0.377705 1.316873 18 1 0 0.758599 -1.404068 2.311546 19 1 0 0.704039 -2.453287 0.006096 20 1 0 1.464491 2.308696 -0.082481 21 1 0 3.002125 0.857029 -1.449397 22 1 0 2.772341 -1.647384 -1.206686 23 1 0 2.051292 0.995271 2.219794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218397 0.9055755 0.6906933 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 473.8627138594 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.006485 -0.005869 0.006286 Ang= 1.23 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) = -0.520136034993E-03 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0000 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 -0.011985533 -0.006701078 -0.007324727 2 8 -0.013160813 0.000001429 0.003675321 3 6 -0.002148186 0.000566168 -0.001551604 4 6 0.000173418 -0.001432774 0.002182587 5 6 0.001336225 -0.001839102 0.000748539 6 1 -0.017882284 -0.006514378 0.000213238 7 1 -0.025548347 -0.007059274 -0.011959127 8 8 -0.000035290 0.000214201 0.001110673 9 8 -0.000444627 -0.001415623 0.000292268 10 6 0.012042582 0.003653489 0.006311446 11 6 -0.036527178 0.028666647 0.015320618 12 6 0.005517998 -0.029924308 -0.008006613 13 6 -0.001943895 0.002665734 0.003127522 14 6 0.022322912 0.013342084 -0.005771475 15 6 0.015909965 0.005628134 0.001270601 16 1 0.002994185 0.005955514 0.002681220 17 1 0.027083339 -0.014210919 0.001384545 18 1 0.005298220 0.013676355 0.000878354 19 1 0.017999544 -0.000240992 0.002415646 20 1 0.004151236 0.003327466 0.002873629 21 1 -0.003925732 -0.001788163 -0.001210633 22 1 -0.005455630 -0.001783613 -0.002147737 23 1 0.004227893 -0.004786999 -0.006514291 ------------------------------------------------------------------- Cartesian Forces: Max 0.036527178 RMS 0.010746145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026992689 RMS 0.004504246 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 --- -0.04526 0.00186 0.00661 0.00984 0.01111 Eigenvalues --- 0.01386 0.01443 0.01671 0.01681 0.01804 Eigenvalues --- 0.02010 0.02278 0.02466 0.02851 0.02958 Eigenvalues --- 0.03472 0.03639 0.03992 0.04334 0.04481 Eigenvalues --- 0.05040 0.05197 0.05552 0.06335 0.06424 Eigenvalues --- 0.07231 0.07800 0.08250 0.08656 0.09741 Eigenvalues --- 0.10130 0.11081 0.12310 0.12478 0.13420 Eigenvalues --- 0.13777 0.14674 0.15625 0.18416 0.20698 Eigenvalues --- 0.24487 0.26765 0.29470 0.29876 0.30592 Eigenvalues --- 0.31595 0.32530 0.33324 0.34001 0.34620 Eigenvalues --- 0.35228 0.35748 0.36480 0.38045 0.40547 Eigenvalues --- 0.41866 0.43999 0.47609 0.66729 0.70632 Eigenvalues --- 0.75130 1.18628 1.20037 Eigenvectors required to have negative eigenvalues: R13 D21 D38 D24 R14 1 0.30103 0.19942 -0.19188 -0.18850 0.18506 D72 D8 D47 D46 D6 1 -0.18445 -0.17755 0.16640 0.16339 -0.16220 RFO step: Lambda0=3.960906772D-03 Lambda=-3.85914824D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.03529510 RMS(Int)= 0.00092304 Iteration 2 RMS(Cart)= 0.00106253 RMS(Int)= 0.00041080 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00041080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65061 0.00045 0.00000 -0.00213 -0.00243 2.64818 R2 2.81952 0.00063 0.00000 0.00400 0.00386 2.82338 R3 2.30559 0.00119 0.00000 0.00045 0.00045 2.30604 R4 3.78311 0.01355 0.00000 0.09172 0.09165 3.87476 R5 2.68262 0.00152 0.00000 0.00102 0.00062 2.68325 R6 3.85403 0.01314 0.00000 0.07914 0.07940 3.93343 R7 2.79739 0.00111 0.00000 0.00015 0.00021 2.79760 R8 2.30463 0.00094 0.00000 0.00076 0.00076 2.30539 R9 2.65724 0.00161 0.00000 0.01868 0.01934 2.67658 R10 2.06085 0.00348 0.00000 0.00084 0.00093 2.06179 R11 2.05631 0.00129 0.00000 0.00293 0.00302 2.05934 R12 4.32329 0.02267 0.00000 0.12102 0.12066 4.44394 R13 3.93727 0.01576 0.00000 0.05056 0.05040 3.98767 R14 3.79786 0.01309 0.00000 0.10054 0.10096 3.89882 R15 2.82149 0.00147 0.00000 0.00922 0.00952 2.83100 R16 2.64892 0.00312 0.00000 0.01483 0.01464 2.66356 R17 2.08722 0.00122 0.00000 -0.00004 -0.00028 2.08693 R18 2.99502 -0.02699 0.00000 -0.16417 -0.16381 2.83121 R19 2.16804 0.00472 0.00000 -0.00214 -0.00184 2.16620 R20 2.09558 -0.00178 0.00000 0.00258 0.00258 2.09817 R21 2.80407 0.00024 0.00000 0.01031 0.01027 2.81434 R22 2.13532 -0.00062 0.00000 0.00163 0.00163 2.13695 R23 2.11045 -0.00167 0.00000 0.00372 0.00372 2.11417 R24 2.62063 0.00453 0.00000 0.01364 0.01354 2.63417 R25 2.08266 0.00037 0.00000 -0.00205 -0.00205 2.08060 R26 2.63088 0.00102 0.00000 -0.00753 -0.00803 2.62286 R27 2.07863 0.00030 0.00000 -0.00131 -0.00131 2.07732 R28 2.07497 0.00031 0.00000 -0.00048 -0.00048 2.07448 A1 1.89477 -0.00038 0.00000 0.00243 0.00255 1.89733 A2 2.04254 0.00037 0.00000 0.00082 0.00090 2.04344 A3 2.34581 0.00001 0.00000 -0.00321 -0.00343 2.34239 A4 1.49583 -0.00161 0.00000 -0.02400 -0.02405 1.47178 A5 1.88129 0.00107 0.00000 0.02437 0.02432 1.90562 A6 1.88508 0.00057 0.00000 0.00142 0.00154 1.88662 A7 1.55529 -0.00131 0.00000 -0.02135 -0.02136 1.53394 A8 1.90239 -0.00036 0.00000 0.00264 0.00274 1.90513 A9 2.01968 -0.00034 0.00000 -0.00345 -0.00352 2.01616 A10 2.36102 0.00069 0.00000 0.00093 0.00086 2.36188 A11 1.86486 -0.00037 0.00000 -0.00293 -0.00314 1.86172 A12 2.20046 0.00019 0.00000 -0.00241 -0.00395 2.19652 A13 2.19410 0.00028 0.00000 -0.00912 -0.00960 2.18450 A14 1.87582 0.00050 0.00000 -0.00400 -0.00416 1.87166 A15 2.10922 -0.00151 0.00000 -0.01409 -0.01576 2.09346 A16 2.27231 0.00098 0.00000 0.00229 0.00168 2.27399 A17 1.57475 0.00198 0.00000 -0.01465 -0.01497 1.55978 A18 1.23183 0.00122 0.00000 -0.04483 -0.04491 1.18692 A19 1.55451 0.00058 0.00000 -0.04264 -0.04319 1.51132 A20 2.27400 -0.00271 0.00000 0.00447 0.00409 2.27809 A21 1.43400 0.00394 0.00000 0.02742 0.02803 1.46203 A22 2.10663 -0.00095 0.00000 -0.01170 -0.01218 2.09445 A23 2.05732 0.00137 0.00000 0.00141 0.00073 2.05804 A24 2.09002 -0.00089 0.00000 -0.00736 -0.00896 2.08106 A25 1.98075 0.00308 0.00000 0.00914 0.00860 1.98935 A26 1.87855 -0.00044 0.00000 0.00086 0.00003 1.87858 A27 1.95701 -0.00003 0.00000 -0.00932 -0.00978 1.94723 A28 1.59032 0.00684 0.00000 0.05324 0.05337 1.64369 A29 2.12154 -0.00826 0.00000 -0.03964 -0.04026 2.08128 A30 1.88054 0.00099 0.00000 0.00382 0.00462 1.88516 A31 1.91059 0.00482 0.00000 0.02457 0.02470 1.93529 A32 1.81147 0.00299 0.00000 0.03765 0.03728 1.84875 A33 2.05215 -0.00724 0.00000 -0.03287 -0.03262 2.01954 A34 1.88974 -0.00182 0.00000 -0.00672 -0.00784 1.88190 A35 1.93183 0.00084 0.00000 -0.01266 -0.01275 1.91908 A36 1.85763 0.00058 0.00000 -0.00669 -0.00635 1.85128 A37 2.09687 -0.00102 0.00000 -0.02091 -0.02078 2.07609 A38 2.05837 -0.00020 0.00000 0.00316 0.00254 2.06090 A39 2.09596 0.00113 0.00000 0.00477 0.00391 2.09986 A40 1.22788 0.00368 0.00000 -0.02392 -0.02463 1.20325 A41 1.84929 -0.00277 0.00000 -0.01492 -0.01502 1.83427 A42 1.62029 0.00082 0.00000 0.02720 0.02742 1.64771 A43 2.07055 -0.00258 0.00000 -0.01796 -0.01801 2.05254 A44 2.10985 0.00163 0.00000 0.00522 0.00531 2.11516 A45 2.10269 0.00098 0.00000 0.01263 0.01255 2.11524 A46 2.04907 -0.00141 0.00000 -0.01083 -0.01041 2.03867 A47 2.11055 0.00078 0.00000 0.00214 0.00192 2.11247 A48 2.12115 0.00056 0.00000 0.00786 0.00759 2.12875 A49 2.10718 0.00239 0.00000 -0.00443 -0.00440 2.10277 A50 2.70208 -0.00072 0.00000 -0.03339 -0.03334 2.66874 D1 0.05185 0.00000 0.00000 0.00645 0.00651 0.05835 D2 -3.10000 0.00041 0.00000 0.00965 0.00943 -3.09057 D3 -0.02491 0.00060 0.00000 -0.00349 -0.00362 -0.02853 D4 -2.94772 0.00056 0.00000 0.06165 0.06089 -2.88683 D5 3.12948 0.00009 0.00000 -0.00753 -0.00731 3.12217 D6 0.20666 0.00005 0.00000 0.05760 0.05721 0.26387 D7 -1.21967 -0.00002 0.00000 0.00191 0.00206 -1.21761 D8 2.14070 -0.00007 0.00000 0.06705 0.06657 2.20727 D9 -0.80722 0.00218 0.00000 0.04893 0.04975 -0.75747 D10 1.55711 0.00182 0.00000 0.04167 0.04195 1.59906 D11 -0.05920 -0.00058 0.00000 -0.00703 -0.00699 -0.06618 D12 3.09527 0.00022 0.00000 -0.01428 -0.01423 3.08104 D13 1.10602 0.00031 0.00000 -0.00124 -0.00159 1.10444 D14 -2.02269 0.00111 0.00000 -0.00849 -0.00883 -2.03152 D15 -1.03485 0.00186 0.00000 0.01904 0.01960 -1.01526 D16 0.04334 0.00093 0.00000 0.00466 0.00450 0.04784 D17 2.96209 0.00143 0.00000 -0.06329 -0.06340 2.89869 D18 -3.11474 -0.00011 0.00000 0.01390 0.01376 -3.10098 D19 -0.19599 0.00039 0.00000 -0.05405 -0.05414 -0.25013 D20 -0.01114 -0.00092 0.00000 -0.00072 -0.00055 -0.01168 D21 2.88404 -0.00130 0.00000 -0.07701 -0.07725 2.80680 D22 -2.93093 -0.00141 0.00000 0.06582 0.06585 -2.86508 D23 -0.03575 -0.00179 0.00000 -0.01047 -0.01085 -0.04660 D24 2.18638 -0.00059 0.00000 0.05867 0.05813 2.24451 D25 -1.21875 -0.00008 0.00000 -0.02071 -0.02091 -1.23967 D26 -1.61455 -0.00285 0.00000 -0.06498 -0.06482 -1.67937 D27 -1.16568 -0.00474 0.00000 -0.07572 -0.07497 -1.24065 D28 1.80149 -0.00272 0.00000 0.01840 0.01829 1.81978 D29 2.25035 -0.00461 0.00000 0.00766 0.00814 2.25850 D30 -1.12266 0.00145 0.00000 0.01738 0.01739 -1.10527 D31 0.88946 -0.00005 0.00000 -0.00153 -0.00108 0.88838 D32 3.03343 0.00063 0.00000 0.01845 0.01873 3.05216 D33 0.21965 -0.00027 0.00000 -0.01365 -0.01385 0.20580 D34 -1.94428 -0.00153 0.00000 -0.02490 -0.02530 -1.96957 D35 -1.52809 -0.00701 0.00000 -0.02303 -0.02309 -1.55118 D36 0.20387 0.00190 0.00000 0.04268 0.04274 0.24661 D37 2.26910 0.00282 0.00000 0.04250 0.04276 2.31185 D38 0.34266 -0.00419 0.00000 0.01174 0.01188 0.35454 D39 2.07462 0.00472 0.00000 0.07745 0.07770 2.15233 D40 -2.14334 0.00564 0.00000 0.07727 0.07772 -2.06562 D41 -3.05687 -0.00637 0.00000 -0.06572 -0.06577 -3.12264 D42 -1.32491 0.00255 0.00000 0.00000 0.00006 -1.32485 D43 0.74031 0.00346 0.00000 -0.00019 0.00008 0.74039 D44 1.68559 0.00115 0.00000 0.00129 0.00126 1.68685 D45 -1.38255 0.00226 0.00000 0.01362 0.01344 -1.36911 D46 -0.62946 0.00211 0.00000 -0.01860 -0.01836 -0.64782 D47 2.58558 0.00322 0.00000 -0.00626 -0.00618 2.57940 D48 2.77486 0.00399 0.00000 0.05903 0.05890 2.83376 D49 -0.29328 0.00510 0.00000 0.07137 0.07108 -0.22220 D50 0.31802 0.00389 0.00000 0.01778 0.01760 0.33562 D51 2.33244 0.00543 0.00000 0.03999 0.04028 2.37272 D52 -1.90549 0.00435 0.00000 0.04058 0.04032 -1.86517 D53 -1.59845 0.00062 0.00000 -0.00976 -0.01028 -1.60874 D54 0.41596 0.00216 0.00000 0.01246 0.01240 0.42836 D55 2.46122 0.00109 0.00000 0.01304 0.01244 2.47366 D56 2.73518 -0.00295 0.00000 -0.03944 -0.03893 2.69625 D57 -1.53359 -0.00141 0.00000 -0.01723 -0.01625 -1.54984 D58 0.51167 -0.00249 0.00000 -0.01664 -0.01621 0.49546 D59 0.20435 -0.00364 0.00000 -0.04993 -0.04997 0.15438 D60 -0.41983 -0.00427 0.00000 -0.05012 -0.05002 -0.46985 D61 2.21356 0.00203 0.00000 -0.02090 -0.02069 2.19287 D62 1.58937 0.00140 0.00000 -0.02108 -0.02074 1.56863 D63 -1.90948 -0.00391 0.00000 -0.04147 -0.04093 -1.95040 D64 -2.53366 -0.00454 0.00000 -0.04165 -0.04098 -2.57464 D65 -0.78739 0.00008 0.00000 -0.03679 -0.03701 -0.82440 D66 2.62292 0.00028 0.00000 0.01572 0.01528 2.63820 D67 -2.75121 -0.00491 0.00000 -0.08990 -0.08980 -2.84100 D68 0.65911 -0.00471 0.00000 -0.03738 -0.03750 0.62160 D69 1.50206 -0.00501 0.00000 -0.07088 -0.07086 1.43121 D70 -1.37081 -0.00480 0.00000 -0.01837 -0.01857 -1.38938 D71 2.27845 -0.00702 0.00000 -0.01327 -0.01353 2.26492 D72 0.56956 -0.00635 0.00000 0.01114 0.01072 0.58028 D73 -2.58687 -0.00431 0.00000 0.00257 0.00212 -2.58475 D74 -1.13767 -0.00745 0.00000 -0.06728 -0.06734 -1.20501 D75 -2.84655 -0.00677 0.00000 -0.04287 -0.04310 -2.88965 D76 0.28019 -0.00473 0.00000 -0.05144 -0.05169 0.22851 D77 -1.15332 0.00003 0.00000 0.03660 0.03650 -1.11682 D78 1.91435 -0.00108 0.00000 0.02392 0.02393 1.93828 D79 0.17271 0.00249 0.00000 -0.00109 -0.00142 0.17129 D80 -3.04281 0.00138 0.00000 -0.01377 -0.01399 -3.05679 D81 -2.95410 0.00045 0.00000 0.00751 0.00723 -2.94687 D82 0.11357 -0.00066 0.00000 -0.00517 -0.00533 0.10824 Item Value Threshold Converged? Maximum Force 0.026993 0.000450 NO RMS Force 0.004504 0.000300 NO Maximum Displacement 0.167135 0.001800 NO RMS Displacement 0.035058 0.001200 NO Predicted change in Energy=-1.748355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495264 -1.805918 0.124057 2 8 0 -2.133581 -1.336038 1.279725 3 6 0 -2.564907 -0.005490 1.035289 4 6 0 -2.101503 0.416761 -0.305836 5 6 0 -1.446067 -0.700147 -0.879483 6 1 0 -2.450941 1.291381 -0.856586 7 1 0 -1.208823 -0.920104 -1.920109 8 8 0 -3.200290 0.515078 1.937283 9 8 0 -1.105366 -2.962195 0.135906 10 6 0 0.491396 -0.297182 -0.836544 11 6 0 0.695947 -0.121233 0.637062 12 6 0 0.339525 1.243308 1.142660 13 6 0 -0.551622 1.949757 0.181014 14 6 0 -0.216499 1.953143 -1.172042 15 6 0 0.424698 0.831205 -1.678545 16 1 0 -0.243387 1.077958 2.097458 17 1 0 -0.175204 -0.638966 1.172843 18 1 0 1.639741 -0.596580 0.977753 19 1 0 0.716764 -1.285171 -1.275513 20 1 0 -1.259388 2.692746 0.580079 21 1 0 -0.471085 2.804278 -1.819459 22 1 0 0.790730 0.788202 -2.712598 23 1 0 1.202728 1.900175 1.416614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401357 0.000000 3 C 2.283861 1.419912 0.000000 4 C 2.343638 2.363755 1.480424 0.000000 5 C 1.494069 2.353553 2.323941 1.416387 0.000000 6 H 3.386479 3.401158 2.296530 1.091051 2.230803 7 H 2.246181 3.356652 3.377848 2.278149 1.089755 8 O 3.403222 2.235371 1.219957 2.499716 3.533871 9 O 1.220302 2.238288 3.417785 3.550320 2.502788 10 C 2.673174 3.528217 3.595807 2.741257 1.979391 11 C 2.811181 3.145630 3.287118 3.000703 2.687615 12 C 3.701591 3.576040 3.163344 2.956339 3.324819 13 C 3.872828 3.808702 2.933614 2.233659 2.991100 14 C 4.176799 4.528253 3.771415 2.581477 2.938942 15 C 3.726935 4.471363 4.123431 2.904787 2.546233 16 H 3.711906 3.173153 2.773359 3.108955 3.670188 17 H 2.050436 2.081483 2.476064 2.647958 2.414721 18 H 3.466922 3.856934 4.246382 4.083059 3.603090 19 H 2.668903 3.828354 4.212689 3.432124 2.275287 20 H 4.527866 4.181486 3.031843 2.583430 3.698229 21 H 5.106868 5.432407 4.519786 3.263365 3.757012 22 H 4.472342 5.385409 5.092828 3.780937 3.252500 23 H 4.762876 4.650029 4.239345 4.010648 4.364614 6 7 8 9 10 6 H 0.000000 7 H 2.750382 0.000000 8 O 2.994975 4.572216 0.000000 9 O 4.570396 2.899661 4.441294 0.000000 10 C 3.343842 2.110186 4.688542 3.255395 0.000000 11 C 3.758905 3.287166 4.156456 3.401021 1.498103 12 C 3.433074 4.056881 3.700275 4.559332 2.512653 13 C 2.262187 3.617006 3.486865 4.943272 2.678067 14 C 2.351633 3.130472 4.543011 5.163463 2.382778 15 C 3.026000 2.407036 5.129784 4.474730 1.409493 16 H 3.693944 4.589680 3.014261 4.573131 3.322542 17 H 3.608850 3.273187 3.326760 2.708843 2.144483 18 H 4.864450 4.076344 5.057903 3.720275 2.167950 19 H 4.104689 2.063168 5.376455 2.850380 1.104358 20 H 2.334016 4.393880 3.217350 5.674449 3.743225 21 H 2.671294 3.798079 5.177075 6.121925 3.392866 22 H 3.769138 2.746736 6.133859 5.076872 2.187976 23 H 4.345960 4.990317 4.645015 5.532644 3.226622 11 12 13 14 15 11 C 0.000000 12 C 1.498212 0.000000 13 C 2.460367 1.489287 0.000000 14 C 2.899732 2.484124 1.393944 0.000000 15 C 2.518481 2.852417 2.379563 1.387956 0.000000 16 H 2.110252 1.130825 2.127862 3.384716 3.842580 17 H 1.146303 1.951617 2.797660 3.495599 3.263694 18 H 1.110303 2.258970 3.452636 3.816848 3.251279 19 H 2.239001 3.518959 3.767630 3.371700 2.174117 20 H 3.427107 2.230223 1.101008 2.169000 3.376812 21 H 3.994380 3.444977 2.176829 1.099270 2.171474 22 H 3.472215 3.908161 3.394718 2.178281 1.097768 23 H 2.224999 1.118770 2.146371 2.952651 3.365715 16 17 18 19 20 16 H 0.000000 17 H 1.951253 0.000000 18 H 2.757533 1.825892 0.000000 19 H 4.228853 2.684704 2.530464 0.000000 20 H 2.437671 3.553467 4.402586 4.813754 0.000000 21 H 4.286521 4.571361 4.883218 4.293070 2.528170 22 H 4.928488 4.250469 4.032013 2.523799 4.321111 23 H 1.797453 2.899199 2.572425 4.198826 2.718451 21 22 23 21 H 0.000000 22 H 2.540558 0.000000 23 H 3.753827 4.296117 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 -1.530438 -1.032667 -0.187487 2 8 0 -2.058009 0.180639 0.274425 3 6 0 -1.303192 1.237055 -0.300368 4 6 0 -0.191947 0.664488 -1.093436 5 6 0 -0.334443 -0.743499 -1.034966 6 1 0 0.421947 1.204441 -1.815915 7 1 0 0.077090 -1.520770 -1.678439 8 8 0 -1.691710 2.363469 -0.038562 9 8 0 -2.096359 -2.054655 0.165232 10 6 0 1.093107 -1.402809 0.167281 11 6 0 0.742727 -0.670332 1.426258 12 6 0 1.263355 0.733522 1.478970 13 6 0 1.600897 1.226149 0.114653 14 6 0 2.351278 0.410513 -0.730773 15 6 0 2.169639 -0.961696 -0.628438 16 1 0 0.412899 1.365212 1.874517 17 1 0 -0.354898 -0.349404 1.347291 18 1 0 0.846646 -1.321369 2.319636 19 1 0 0.725867 -2.437924 0.052046 20 1 0 1.524888 2.307229 -0.079536 21 1 0 3.045175 0.839609 -1.467508 22 1 0 2.777952 -1.672892 -1.202241 23 1 0 2.125160 0.905904 2.171228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376030 0.8854001 0.6800045 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 473.0036636358 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002238 -0.003528 -0.000054 Ang= 0.48 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) = -0.145248463648E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9997 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 -0.009983520 -0.004601094 -0.007032102 2 8 -0.010947386 0.000581042 0.002792155 3 6 -0.001595965 0.001031581 -0.002228733 4 6 0.005027136 0.003139370 0.002022022 5 6 0.012875938 0.001666639 0.001305206 6 1 -0.015338965 -0.006211986 0.001005177 7 1 -0.023819114 -0.004811291 -0.010247819 8 8 0.000563637 0.000310147 0.000654749 9 8 -0.000289504 -0.000581234 0.000497581 10 6 0.003440982 -0.003762410 0.003536017 11 6 -0.020888866 -0.014465986 -0.001285339 12 6 -0.005359190 0.016188744 0.008355812 13 6 -0.007612296 0.000356436 0.002040683 14 6 0.018480178 0.008829049 -0.005710813 15 6 0.010148774 0.005745114 0.001079115 16 1 0.002148073 0.006131565 0.003483069 17 1 0.023267101 -0.015914657 0.001030014 18 1 0.005242931 0.008303468 0.000167309 19 1 0.015796700 -0.000014953 0.002924333 20 1 0.002852373 0.001702346 0.002232463 21 1 -0.002898292 -0.001375864 -0.000802649 22 1 -0.004441393 -0.001557496 -0.001630448 23 1 0.003330669 -0.000688530 -0.004187802 ------------------------------------------------------------------- Cartesian Forces: Max 0.023819114 RMS 0.008050181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022316876 RMS 0.003213254 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 --- -0.06030 -0.00254 0.00413 0.00745 0.00990 Eigenvalues --- 0.01123 0.01423 0.01520 0.01677 0.01800 Eigenvalues --- 0.01947 0.02272 0.02356 0.02861 0.02925 Eigenvalues --- 0.03445 0.03636 0.03971 0.04330 0.04668 Eigenvalues --- 0.05107 0.05414 0.05875 0.06278 0.06800 Eigenvalues --- 0.07622 0.08087 0.08473 0.08565 0.09825 Eigenvalues --- 0.10085 0.11067 0.12272 0.12962 0.13354 Eigenvalues --- 0.13873 0.15260 0.16388 0.19628 0.22957 Eigenvalues --- 0.24760 0.26939 0.29463 0.29844 0.30589 Eigenvalues --- 0.31605 0.32608 0.33299 0.33980 0.34582 Eigenvalues --- 0.35185 0.35755 0.36475 0.37984 0.40478 Eigenvalues --- 0.41845 0.43962 0.47556 0.66622 0.70558 Eigenvalues --- 0.75151 1.18624 1.20034 Eigenvectors required to have negative eigenvalues: D21 R13 D8 D24 D22 1 -0.22096 -0.21060 0.19933 0.19329 0.19190 D17 D72 D4 D6 D19 1 -0.18544 0.18447 0.18384 0.17921 -0.17366 RFO step: Lambda0=1.129176862D-03 Lambda=-3.19464235D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02911836 RMS(Int)= 0.00078133 Iteration 2 RMS(Cart)= 0.00055721 RMS(Int)= 0.00031162 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00031162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 0.00123 0.00000 0.00529 0.00560 2.65378 R2 2.82338 0.00107 0.00000 0.00363 0.00354 2.82692 R3 2.30604 0.00046 0.00000 -0.00101 -0.00101 2.30502 R4 3.87476 0.00900 0.00000 0.08814 0.08770 3.96246 R5 2.68325 0.00253 0.00000 -0.00158 -0.00177 2.68148 R6 3.93343 0.00780 0.00000 0.06690 0.06709 4.00052 R7 2.79760 0.00014 0.00000 0.00098 0.00081 2.79841 R8 2.30539 0.00032 0.00000 -0.00021 -0.00021 2.30517 R9 2.67658 0.00269 0.00000 -0.01760 -0.01746 2.65913 R10 2.06179 0.00208 0.00000 -0.00677 -0.00674 2.05504 R11 2.05934 0.00051 0.00000 0.00102 0.00095 2.06029 R12 4.44394 0.01228 0.00000 0.10373 0.10349 4.54743 R13 3.98767 0.00910 0.00000 0.14455 0.14464 4.13232 R14 3.89882 0.01030 0.00000 0.16296 0.16343 4.06226 R15 2.83100 0.00143 0.00000 -0.00373 -0.00333 2.82768 R16 2.66356 0.00510 0.00000 -0.01982 -0.01977 2.64379 R17 2.08693 0.00076 0.00000 -0.00446 -0.00478 2.08215 R18 2.83121 0.02232 0.00000 0.07800 0.07824 2.90945 R19 2.16620 0.00052 0.00000 -0.01241 -0.01235 2.15385 R20 2.09817 0.00095 0.00000 0.00288 0.00288 2.10104 R21 2.81434 0.00053 0.00000 -0.00388 -0.00385 2.81050 R22 2.13695 0.00094 0.00000 -0.00605 -0.00605 2.13090 R23 2.11417 0.00114 0.00000 0.00171 0.00171 2.11587 R24 2.63417 0.00642 0.00000 -0.01550 -0.01577 2.61841 R25 2.08060 0.00012 0.00000 -0.00277 -0.00277 2.07784 R26 2.62286 0.00204 0.00000 0.02442 0.02409 2.64694 R27 2.07732 0.00008 0.00000 -0.00030 -0.00030 2.07702 R28 2.07448 0.00012 0.00000 0.00131 0.00131 2.07579 A1 1.89733 -0.00055 0.00000 -0.00223 -0.00246 1.89487 A2 2.04344 0.00071 0.00000 0.00295 0.00326 2.04670 A3 2.34239 -0.00016 0.00000 -0.00067 -0.00077 2.34161 A4 1.47178 -0.00010 0.00000 0.01407 0.01382 1.48561 A5 1.90562 0.00043 0.00000 -0.00888 -0.00883 1.89679 A6 1.88662 0.00023 0.00000 -0.00179 -0.00167 1.88495 A7 1.53394 -0.00024 0.00000 0.00086 0.00103 1.53497 A8 1.90513 0.00021 0.00000 -0.00105 -0.00118 1.90395 A9 2.01616 -0.00026 0.00000 0.00088 0.00091 2.01706 A10 2.36188 0.00006 0.00000 0.00024 0.00028 2.36216 A11 1.86172 -0.00049 0.00000 0.00483 0.00488 1.86659 A12 2.19652 0.00029 0.00000 -0.02305 -0.02320 2.17332 A13 2.18450 -0.00049 0.00000 0.01749 0.01760 2.20210 A14 1.87166 0.00062 0.00000 0.00137 0.00136 1.87302 A15 2.09346 -0.00141 0.00000 -0.01814 -0.01799 2.07547 A16 2.27399 0.00007 0.00000 0.01195 0.01169 2.28567 A17 1.55978 0.00011 0.00000 -0.01827 -0.01794 1.54184 A18 1.18692 -0.00155 0.00000 -0.01021 -0.01029 1.17663 A19 1.51132 -0.00145 0.00000 -0.01421 -0.01409 1.49723 A20 2.27809 -0.00043 0.00000 -0.02223 -0.02247 2.25562 A21 1.46203 0.00112 0.00000 -0.00650 -0.00633 1.45570 A22 2.09445 -0.00060 0.00000 0.00872 0.00887 2.10332 A23 2.05804 0.00036 0.00000 -0.00148 -0.00110 2.05695 A24 2.08106 -0.00048 0.00000 -0.00498 -0.00554 2.07553 A25 1.98935 -0.00085 0.00000 -0.01102 -0.01208 1.97727 A26 1.87858 0.00040 0.00000 0.02141 0.02109 1.89967 A27 1.94723 -0.00034 0.00000 -0.00632 -0.00765 1.93959 A28 1.64369 0.00483 0.00000 0.03910 0.03970 1.68339 A29 2.08128 -0.00351 0.00000 -0.04112 -0.04213 2.03915 A30 1.88516 0.00098 0.00000 0.01719 0.01777 1.90293 A31 1.93529 -0.00185 0.00000 0.00154 0.00186 1.93715 A32 1.84875 0.00503 0.00000 0.00878 0.00872 1.85747 A33 2.01954 -0.00244 0.00000 -0.02776 -0.02807 1.99147 A34 1.88190 -0.00061 0.00000 0.01224 0.01193 1.89383 A35 1.91908 0.00128 0.00000 -0.00495 -0.00531 1.91377 A36 1.85128 -0.00113 0.00000 0.01424 0.01440 1.86568 A37 2.07609 -0.00091 0.00000 0.00066 0.00061 2.07670 A38 2.06090 -0.00077 0.00000 -0.00497 -0.00506 2.05584 A39 2.09986 0.00118 0.00000 0.00947 0.00948 2.10934 A40 1.20325 0.00156 0.00000 0.01553 0.01540 1.21865 A41 1.83427 -0.00266 0.00000 -0.01088 -0.01078 1.82349 A42 1.64771 0.00074 0.00000 -0.01772 -0.01785 1.62986 A43 2.05254 0.00207 0.00000 0.00658 0.00637 2.05891 A44 2.11516 -0.00181 0.00000 -0.00066 -0.00055 2.11462 A45 2.11524 -0.00026 0.00000 -0.00632 -0.00638 2.10886 A46 2.03867 0.00196 0.00000 0.01569 0.01576 2.05443 A47 2.11247 -0.00120 0.00000 -0.00330 -0.00345 2.10901 A48 2.12875 -0.00090 0.00000 -0.01399 -0.01407 2.11467 A49 2.10277 -0.00038 0.00000 -0.00641 -0.00634 2.09643 A50 2.66874 -0.00257 0.00000 -0.03468 -0.03475 2.63399 D1 0.05835 -0.00016 0.00000 -0.00916 -0.00906 0.04929 D2 -3.09057 0.00044 0.00000 -0.00409 -0.00419 -3.09476 D3 -0.02853 -0.00004 0.00000 -0.00297 -0.00315 -0.03168 D4 -2.88683 0.00215 0.00000 0.00938 0.00906 -2.87778 D5 3.12217 -0.00080 0.00000 -0.00928 -0.00920 3.11297 D6 0.26387 0.00140 0.00000 0.00307 0.00300 0.26687 D7 -1.21761 -0.00032 0.00000 -0.00794 -0.00805 -1.22565 D8 2.20727 0.00187 0.00000 0.00440 0.00416 2.21143 D9 -0.75747 0.00242 0.00000 0.03517 0.03581 -0.72167 D10 1.59906 0.00230 0.00000 0.03812 0.03852 1.63758 D11 -0.06618 0.00025 0.00000 0.01761 0.01757 -0.04861 D12 3.08104 -0.00046 0.00000 0.00635 0.00634 3.08738 D13 1.10444 0.00123 0.00000 0.03310 0.03266 1.13710 D14 -2.03152 0.00052 0.00000 0.02185 0.02143 -2.01009 D15 -1.01526 0.00212 0.00000 0.04291 0.04299 -0.97227 D16 0.04784 -0.00031 0.00000 -0.01914 -0.01931 0.02853 D17 2.89869 -0.00282 0.00000 -0.01765 -0.01775 2.88094 D18 -3.10098 0.00060 0.00000 -0.00470 -0.00490 -3.10588 D19 -0.25013 -0.00192 0.00000 -0.00321 -0.00334 -0.25347 D20 -0.01168 0.00020 0.00000 0.01322 0.01342 0.00174 D21 2.80680 -0.00261 0.00000 -0.00788 -0.00778 2.79902 D22 -2.86508 0.00253 0.00000 0.02033 0.02056 -2.84453 D23 -0.04660 -0.00029 0.00000 -0.00077 -0.00064 -0.04725 D24 2.24451 0.00096 0.00000 -0.01620 -0.01651 2.22800 D25 -1.23967 -0.00197 0.00000 -0.01830 -0.01862 -1.25829 D26 -1.67937 -0.00197 0.00000 -0.00552 -0.00556 -1.68492 D27 -1.24065 -0.00336 0.00000 -0.03017 -0.02962 -1.27027 D28 1.81978 0.00079 0.00000 0.01396 0.01391 1.83368 D29 2.25850 -0.00060 0.00000 -0.01070 -0.01016 2.24834 D30 -1.10527 -0.00404 0.00000 -0.04112 -0.04095 -1.14622 D31 0.88838 -0.00082 0.00000 -0.02885 -0.02912 0.85926 D32 3.05216 -0.00155 0.00000 -0.04529 -0.04514 3.00701 D33 0.20580 0.00031 0.00000 0.00997 0.01070 0.21650 D34 -1.96957 0.00027 0.00000 0.01427 0.01427 -1.95530 D35 -1.55118 -0.00378 0.00000 -0.02499 -0.02510 -1.57627 D36 0.24661 0.00175 0.00000 0.02759 0.02769 0.27430 D37 2.31185 0.00300 0.00000 0.05820 0.05829 2.37014 D38 0.35454 -0.00304 0.00000 -0.04595 -0.04568 0.30886 D39 2.15233 0.00249 0.00000 0.00663 0.00710 2.15943 D40 -2.06562 0.00373 0.00000 0.03725 0.03770 -2.02791 D41 -3.12264 -0.00547 0.00000 -0.03958 -0.03938 3.12116 D42 -1.32485 0.00006 0.00000 0.01300 0.01341 -1.31145 D43 0.74039 0.00131 0.00000 0.04362 0.04401 0.78439 D44 1.68685 0.00036 0.00000 0.00148 0.00165 1.68850 D45 -1.36911 0.00220 0.00000 0.02275 0.02283 -1.34628 D46 -0.64782 0.00035 0.00000 0.02967 0.03001 -0.61781 D47 2.57940 0.00219 0.00000 0.05094 0.05120 2.63060 D48 2.83376 0.00265 0.00000 0.02250 0.02275 2.85652 D49 -0.22220 0.00449 0.00000 0.04378 0.04394 -0.17826 D50 0.33562 0.00283 0.00000 0.02538 0.02506 0.36068 D51 2.37272 0.00403 0.00000 0.04569 0.04531 2.41803 D52 -1.86517 0.00470 0.00000 0.05372 0.05312 -1.81205 D53 -1.60874 0.00015 0.00000 -0.01569 -0.01566 -1.62440 D54 0.42836 0.00135 0.00000 0.00463 0.00459 0.43295 D55 2.47366 0.00201 0.00000 0.01266 0.01239 2.48605 D56 2.69625 -0.00300 0.00000 -0.04802 -0.04715 2.64909 D57 -1.54984 -0.00179 0.00000 -0.02771 -0.02690 -1.57675 D58 0.49546 -0.00113 0.00000 -0.01968 -0.01910 0.47636 D59 0.15438 -0.00303 0.00000 -0.05146 -0.05179 0.10259 D60 -0.46985 -0.00309 0.00000 -0.05897 -0.05889 -0.52874 D61 2.19287 -0.00194 0.00000 -0.04278 -0.04260 2.15027 D62 1.56863 -0.00201 0.00000 -0.05028 -0.04970 1.51893 D63 -1.95040 -0.00339 0.00000 -0.06570 -0.06539 -2.01579 D64 -2.57464 -0.00346 0.00000 -0.07320 -0.07249 -2.64713 D65 -0.82440 -0.00005 0.00000 0.00961 0.00971 -0.81469 D66 2.63820 0.00141 0.00000 -0.00950 -0.00936 2.62883 D67 -2.84100 -0.00473 0.00000 -0.00880 -0.00881 -2.84981 D68 0.62160 -0.00327 0.00000 -0.02791 -0.02789 0.59371 D69 1.43121 -0.00372 0.00000 -0.02986 -0.02978 1.40143 D70 -1.38938 -0.00227 0.00000 -0.04897 -0.04886 -1.43823 D71 2.26492 -0.00348 0.00000 -0.02749 -0.02732 2.23761 D72 0.58028 -0.00043 0.00000 -0.02004 -0.02013 0.56015 D73 -2.58475 -0.00065 0.00000 -0.03920 -0.03928 -2.62403 D74 -1.20501 -0.00535 0.00000 -0.01070 -0.01043 -1.21544 D75 -2.88965 -0.00230 0.00000 -0.00325 -0.00325 -2.89290 D76 0.22851 -0.00252 0.00000 -0.02241 -0.02240 0.20611 D77 -1.11682 0.00129 0.00000 -0.00882 -0.00870 -1.12552 D78 1.93828 -0.00058 0.00000 -0.02972 -0.02939 1.90890 D79 0.17129 0.00209 0.00000 0.00460 0.00451 0.17580 D80 -3.05679 0.00022 0.00000 -0.01630 -0.01617 -3.07297 D81 -2.94687 0.00233 0.00000 0.02368 0.02351 -2.92335 D82 0.10824 0.00046 0.00000 0.00278 0.00283 0.11106 Item Value Threshold Converged? Maximum Force 0.022317 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.124507 0.001800 NO RMS Displacement 0.028955 0.001200 NO Predicted change in Energy=-1.245680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524355 -1.825751 0.096112 2 8 0 -2.157181 -1.359894 1.259996 3 6 0 -2.570595 -0.022292 1.028893 4 6 0 -2.121982 0.397288 -0.318561 5 6 0 -1.474834 -0.709469 -0.898528 6 1 0 -2.491238 1.273750 -0.845896 7 1 0 -1.249918 -0.940907 -1.939928 8 8 0 -3.192952 0.500982 1.938221 9 8 0 -1.143907 -2.984662 0.092570 10 6 0 0.516142 -0.297803 -0.822237 11 6 0 0.693914 -0.134100 0.654461 12 6 0 0.345738 1.279091 1.156530 13 6 0 -0.533497 1.986931 0.188116 14 6 0 -0.206589 1.961962 -1.158136 15 6 0 0.437407 0.822367 -1.656690 16 1 0 -0.220998 1.143844 2.121960 17 1 0 -0.155940 -0.673096 1.189536 18 1 0 1.663375 -0.561708 0.991286 19 1 0 0.763435 -1.275875 -1.265230 20 1 0 -1.234434 2.735665 0.584448 21 1 0 -0.479411 2.791894 -1.825093 22 1 0 0.777536 0.772353 -2.699970 23 1 0 1.237887 1.914400 1.389165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404322 0.000000 3 C 2.284112 1.418978 0.000000 4 C 2.339020 2.362365 1.480855 0.000000 5 C 1.495944 2.355393 2.321175 1.407150 0.000000 6 H 3.380703 3.388577 2.280538 1.087483 2.229126 7 H 2.236900 3.352341 3.376676 2.275982 1.090259 8 O 3.404596 2.235099 1.219845 2.500159 3.530477 9 O 1.219765 2.242650 3.418739 3.544467 2.503656 10 C 2.709542 3.551111 3.609783 2.774263 2.034520 11 C 2.845022 3.161959 3.287814 3.026287 2.728789 12 C 3.776477 3.638619 3.196073 3.007176 3.390002 13 C 3.940407 3.871242 2.982222 2.303687 3.055729 14 C 4.201954 4.548286 3.782708 2.611862 2.968566 15 C 3.732741 4.472271 4.119937 2.919205 2.564760 16 H 3.823780 3.280319 2.841703 3.182331 3.759019 17 H 2.096842 2.116984 2.505975 2.699147 2.469983 18 H 3.544117 3.912283 4.268359 4.118774 3.666277 19 H 2.718382 3.861843 4.236771 3.467173 2.337763 20 H 4.596634 4.252226 3.096640 2.659168 3.758451 21 H 5.109362 5.437833 4.520832 3.271364 3.756186 22 H 4.457232 5.370323 5.074038 3.770807 3.242554 23 H 4.826043 4.718492 4.287785 4.062841 4.413284 6 7 8 9 10 6 H 0.000000 7 H 2.764505 0.000000 8 O 2.973362 4.571047 0.000000 9 O 4.564000 2.884306 4.444629 0.000000 10 C 3.393327 2.186729 4.692075 3.288138 0.000000 11 C 3.791873 3.340699 4.142354 3.437879 1.496341 12 C 3.472487 4.130685 3.706591 4.640112 2.535971 13 C 2.326060 3.689724 3.513348 5.009837 2.709716 14 C 2.406398 3.182198 4.543155 5.187671 2.396185 15 C 3.072148 2.456913 5.119198 4.478162 1.399032 16 H 3.738854 4.680150 3.046234 4.691988 3.360062 17 H 3.658798 3.325967 3.341022 2.742764 2.154013 18 H 4.899485 4.150070 5.060624 3.815656 2.162096 19 H 4.155638 2.149654 5.391876 2.898540 1.101827 20 H 2.400548 4.459809 3.265318 5.742149 3.774282 21 H 2.703893 3.813224 5.174371 6.122711 3.397509 22 H 3.791289 2.761067 6.111566 5.060177 2.177026 23 H 4.394576 5.042302 4.683113 5.599546 3.210149 11 12 13 14 15 11 C 0.000000 12 C 1.539614 0.000000 13 C 2.494552 1.487251 0.000000 14 C 2.913742 2.475694 1.385600 0.000000 15 C 2.514368 2.851528 2.387923 1.400701 0.000000 16 H 2.150294 1.127624 2.132652 3.380615 3.849032 17 H 1.139770 2.015888 2.867252 3.529541 3.269476 18 H 1.111825 2.269805 3.459319 3.806007 3.229619 19 H 2.234658 3.545031 3.800020 3.381716 2.159202 20 H 3.458176 2.223922 1.099543 2.166030 3.387988 21 H 4.010776 3.443765 2.168848 1.099113 2.178980 22 H 3.475753 3.913544 3.396329 2.181954 1.098463 23 H 2.243223 1.119673 2.141396 2.928740 3.333248 16 17 18 19 20 16 H 0.000000 17 H 2.043262 0.000000 18 H 2.781761 1.833472 0.000000 19 H 4.277524 2.689698 2.532152 0.000000 20 H 2.434109 3.626145 4.408569 4.848221 0.000000 21 H 4.285099 4.604213 4.875466 4.290089 2.525690 22 H 4.938227 4.253112 4.023655 2.500783 4.323196 23 H 1.805295 2.945800 2.543710 4.177173 2.726612 21 22 23 21 H 0.000000 22 H 2.534536 0.000000 23 H 3.748408 4.270506 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 -1.576562 -1.004993 -0.172128 2 8 0 -2.064922 0.227052 0.292296 3 6 0 -1.284334 1.257092 -0.293534 4 6 0 -0.213931 0.646148 -1.114458 5 6 0 -0.387384 -0.748426 -1.042689 6 1 0 0.379007 1.182071 -1.851905 7 1 0 -0.025282 -1.547888 -1.689533 8 8 0 -1.630622 2.396101 -0.027515 9 8 0 -2.163188 -2.011124 0.190358 10 6 0 1.073501 -1.431776 0.197522 11 6 0 0.743248 -0.665244 1.439456 12 6 0 1.341989 0.753073 1.456689 13 6 0 1.673972 1.207964 0.080179 14 6 0 2.357189 0.348120 -0.764672 15 6 0 2.128209 -1.026932 -0.627694 16 1 0 0.543906 1.431019 1.875005 17 1 0 -0.348940 -0.342629 1.393428 18 1 0 0.899601 -1.287103 2.347751 19 1 0 0.698668 -2.464599 0.115058 20 1 0 1.631337 2.286880 -0.127464 21 1 0 3.027665 0.732387 -1.546241 22 1 0 2.688324 -1.758761 -1.225457 23 1 0 2.240194 0.862237 2.116216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275130 0.8722410 0.6723657 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 471.1841531414 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.006180 -0.007054 0.012283 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) = -0.253460218336E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.007633471 -0.001051731 -0.004034282 2 8 -0.007921369 -0.000767594 0.001081380 3 6 -0.000737247 0.000255859 -0.001055813 4 6 0.001191894 -0.008367328 -0.002770745 5 6 -0.005037227 0.001397279 0.003544620 6 1 -0.009593215 -0.002056166 0.000601545 7 1 -0.016292211 -0.001018644 -0.007252238 8 8 0.000619864 0.000325042 0.000504380 9 8 -0.000626467 -0.000366230 0.000862799 10 6 0.015693542 0.006131159 0.001638448 11 6 -0.024475929 0.012071414 0.004837101 12 6 -0.001601735 -0.010441644 -0.000976737 13 6 0.003374295 0.003299697 -0.003156155 14 6 0.012800070 0.006321290 0.001437295 15 6 0.008086793 0.000925753 0.003249929 16 1 0.002600896 0.003360690 0.001850968 17 1 0.020146082 -0.011763116 0.000976172 18 1 0.002780127 0.007109924 0.000269061 19 1 0.011160724 -0.001611348 0.003082859 20 1 0.001212972 0.001228661 0.001657652 21 1 -0.003129413 -0.002005984 -0.001351048 22 1 -0.004417601 -0.001145215 -0.001435681 23 1 0.001798626 -0.001831765 -0.003561511 ------------------------------------------------------------------- Cartesian Forces: Max 0.024475929 RMS 0.006578426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012560916 RMS 0.002469342 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 --- -0.07628 0.00177 0.00700 0.00978 0.01121 Eigenvalues --- 0.01284 0.01457 0.01548 0.01677 0.01819 Eigenvalues --- 0.02061 0.02273 0.02540 0.02852 0.02941 Eigenvalues --- 0.03467 0.03638 0.04000 0.04321 0.04689 Eigenvalues --- 0.05114 0.05414 0.05900 0.06258 0.06884 Eigenvalues --- 0.07589 0.08106 0.08481 0.08567 0.09811 Eigenvalues --- 0.10081 0.11050 0.12287 0.12968 0.13358 Eigenvalues --- 0.13920 0.15303 0.16505 0.19706 0.23822 Eigenvalues --- 0.25787 0.27285 0.29483 0.29823 0.30587 Eigenvalues --- 0.31649 0.32707 0.33282 0.33959 0.34559 Eigenvalues --- 0.35182 0.35815 0.36475 0.37966 0.40460 Eigenvalues --- 0.41854 0.43961 0.47548 0.66717 0.70616 Eigenvalues --- 0.75418 1.18623 1.20034 Eigenvectors required to have negative eigenvalues: R13 R14 D21 D72 D38 1 0.31289 0.20754 0.18924 -0.18565 -0.18550 D24 D8 D47 D73 D46 1 -0.18064 -0.17176 0.16954 -0.16488 0.16407 RFO step: Lambda0=3.253918931D-03 Lambda=-1.64192467D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03141256 RMS(Int)= 0.00110320 Iteration 2 RMS(Cart)= 0.00092222 RMS(Int)= 0.00050500 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00050500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.00162 0.00000 -0.00348 -0.00323 2.65056 R2 2.82692 -0.00053 0.00000 0.00001 0.00043 2.82735 R3 2.30502 0.00015 0.00000 0.00050 0.00050 2.30552 R4 3.96246 0.00764 0.00000 0.10392 0.10299 4.06545 R5 2.68148 0.00014 0.00000 -0.00106 -0.00180 2.67968 R6 4.00052 0.00861 0.00000 0.11356 0.11381 4.11433 R7 2.79841 0.00009 0.00000 -0.00237 -0.00262 2.79579 R8 2.30517 0.00020 0.00000 0.00026 0.00026 2.30543 R9 2.65913 -0.00544 0.00000 0.00968 0.01030 2.66943 R10 2.05504 0.00251 0.00000 0.00105 0.00075 2.05579 R11 2.06029 0.00040 0.00000 0.00210 0.00244 2.06273 R12 4.54743 0.01256 0.00000 0.13922 0.13899 4.68643 R13 4.13232 0.01025 0.00000 0.05737 0.05709 4.18941 R14 4.06226 0.01044 0.00000 0.15116 0.15191 4.21416 R15 2.82768 -0.00035 0.00000 0.00171 0.00194 2.82961 R16 2.64379 -0.00182 0.00000 0.01017 0.01022 2.65400 R17 2.08215 0.00097 0.00000 0.00334 0.00336 2.08551 R18 2.90945 -0.00707 0.00000 -0.01702 -0.01658 2.89287 R19 2.15385 0.00291 0.00000 -0.01258 -0.01287 2.14099 R20 2.10104 -0.00023 0.00000 0.00657 0.00657 2.10761 R21 2.81050 -0.00037 0.00000 0.00186 0.00207 2.81257 R22 2.13090 -0.00013 0.00000 -0.00430 -0.00430 2.12660 R23 2.11587 -0.00035 0.00000 0.00479 0.00479 2.12066 R24 2.61841 -0.00140 0.00000 0.00857 0.00850 2.62690 R25 2.07784 0.00066 0.00000 0.00265 0.00265 2.08048 R26 2.64694 -0.00051 0.00000 -0.01458 -0.01496 2.63198 R27 2.07702 0.00008 0.00000 -0.00014 -0.00014 2.07688 R28 2.07579 0.00005 0.00000 0.00008 0.00008 2.07588 A1 1.89487 -0.00005 0.00000 0.00264 0.00279 1.89766 A2 2.04670 -0.00036 0.00000 -0.00270 -0.00269 2.04400 A3 2.34161 0.00041 0.00000 0.00007 -0.00009 2.34152 A4 1.48561 -0.00095 0.00000 -0.01988 -0.01972 1.46589 A5 1.89679 -0.00011 0.00000 0.01012 0.00991 1.90670 A6 1.88495 -0.00065 0.00000 0.00019 0.00017 1.88512 A7 1.53497 -0.00086 0.00000 -0.00905 -0.00838 1.52659 A8 1.90395 -0.00055 0.00000 0.00128 0.00151 1.90545 A9 2.01706 0.00022 0.00000 -0.00157 -0.00169 2.01537 A10 2.36216 0.00033 0.00000 0.00028 0.00017 2.36233 A11 1.86659 0.00040 0.00000 -0.00076 -0.00056 1.86603 A12 2.17332 0.00017 0.00000 -0.00144 -0.00346 2.16986 A13 2.20210 -0.00031 0.00000 -0.01930 -0.02017 2.18193 A14 1.87302 0.00084 0.00000 -0.00384 -0.00446 1.86856 A15 2.07547 -0.00065 0.00000 0.00403 0.00195 2.07741 A16 2.28567 -0.00009 0.00000 -0.02526 -0.02588 2.25980 A17 1.54184 0.00158 0.00000 -0.02096 -0.02138 1.52046 A18 1.17663 0.00195 0.00000 -0.04189 -0.04196 1.13467 A19 1.49723 0.00081 0.00000 -0.05339 -0.05351 1.44371 A20 2.25562 -0.00284 0.00000 -0.00483 -0.00528 2.25035 A21 1.45570 0.00135 0.00000 0.01493 0.01518 1.47088 A22 2.10332 0.00062 0.00000 -0.00286 -0.00287 2.10046 A23 2.05695 -0.00024 0.00000 -0.01561 -0.01634 2.04061 A24 2.07553 -0.00020 0.00000 -0.00216 -0.00371 2.07182 A25 1.97727 0.00051 0.00000 -0.00612 -0.00701 1.97026 A26 1.89967 0.00041 0.00000 0.01836 0.01721 1.91688 A27 1.93959 -0.00062 0.00000 -0.01395 -0.01402 1.92557 A28 1.68339 0.00433 0.00000 0.04715 0.04814 1.73153 A29 2.03915 -0.00384 0.00000 -0.02559 -0.02627 2.01287 A30 1.90293 0.00013 0.00000 -0.00812 -0.00794 1.89499 A31 1.93715 0.00067 0.00000 -0.00213 -0.00165 1.93549 A32 1.85747 0.00221 0.00000 0.02650 0.02614 1.88361 A33 1.99147 -0.00284 0.00000 -0.02282 -0.02326 1.96821 A34 1.89383 0.00002 0.00000 0.02008 0.01956 1.91339 A35 1.91377 0.00026 0.00000 -0.01463 -0.01523 1.89854 A36 1.86568 -0.00018 0.00000 -0.00334 -0.00293 1.86275 A37 2.07670 0.00071 0.00000 -0.01091 -0.01135 2.06535 A38 2.05584 -0.00054 0.00000 -0.00365 -0.00457 2.05128 A39 2.10934 0.00003 0.00000 -0.00451 -0.00543 2.10391 A40 1.21865 0.00243 0.00000 -0.03708 -0.03709 1.18156 A41 1.82349 -0.00174 0.00000 -0.01322 -0.01341 1.81008 A42 1.62986 -0.00032 0.00000 0.01943 0.01931 1.64917 A43 2.05891 -0.00043 0.00000 -0.00737 -0.00787 2.05104 A44 2.11462 0.00052 0.00000 -0.00025 -0.00012 2.11450 A45 2.10886 -0.00008 0.00000 0.00642 0.00633 2.11519 A46 2.05443 -0.00023 0.00000 -0.00313 -0.00263 2.05180 A47 2.10901 0.00037 0.00000 -0.00260 -0.00291 2.10611 A48 2.11467 -0.00025 0.00000 0.00347 0.00303 2.11770 A49 2.09643 0.00155 0.00000 -0.01571 -0.01617 2.08026 A50 2.63399 -0.00063 0.00000 -0.05604 -0.05599 2.57800 D1 0.04929 0.00005 0.00000 0.01023 0.01047 0.05976 D2 -3.09476 0.00008 0.00000 0.01072 0.01090 -3.08387 D3 -0.03168 0.00003 0.00000 -0.01015 -0.01049 -0.04217 D4 -2.87778 -0.00031 0.00000 0.06782 0.06804 -2.80974 D5 3.11297 0.00000 0.00000 -0.01075 -0.01102 3.10195 D6 0.26687 -0.00034 0.00000 0.06722 0.06751 0.33438 D7 -1.22565 -0.00100 0.00000 -0.01640 -0.01678 -1.24243 D8 2.21143 -0.00134 0.00000 0.06157 0.06175 2.27318 D9 -0.72167 0.00156 0.00000 0.06946 0.06978 -0.65189 D10 1.63758 0.00160 0.00000 0.06393 0.06405 1.70164 D11 -0.04861 -0.00013 0.00000 -0.00659 -0.00660 -0.05521 D12 3.08738 0.00046 0.00000 -0.00843 -0.00837 3.07901 D13 1.13710 0.00028 0.00000 -0.00286 -0.00345 1.13365 D14 -2.01009 0.00088 0.00000 -0.00469 -0.00522 -2.01532 D15 -0.97227 0.00179 0.00000 0.03734 0.03732 -0.93495 D16 0.02853 0.00018 0.00000 0.00014 -0.00007 0.02846 D17 2.88094 0.00102 0.00000 -0.07664 -0.07666 2.80428 D18 -3.10588 -0.00058 0.00000 0.00250 0.00222 -3.10366 D19 -0.25347 0.00026 0.00000 -0.07428 -0.07438 -0.32785 D20 0.00174 -0.00014 0.00000 0.00589 0.00621 0.00795 D21 2.79902 0.00015 0.00000 -0.07730 -0.07620 2.72282 D22 -2.84453 -0.00110 0.00000 0.08041 0.07987 -2.76465 D23 -0.04725 -0.00081 0.00000 -0.00278 -0.00253 -0.04978 D24 2.22800 -0.00102 0.00000 0.06464 0.06393 2.29194 D25 -1.25829 0.00011 0.00000 -0.02304 -0.02242 -1.28071 D26 -1.68492 -0.00104 0.00000 -0.06415 -0.06459 -1.74951 D27 -1.27027 -0.00169 0.00000 -0.06548 -0.06571 -1.33598 D28 1.83368 -0.00161 0.00000 0.02906 0.02798 1.86166 D29 2.24834 -0.00226 0.00000 0.02773 0.02686 2.27519 D30 -1.14622 -0.00072 0.00000 0.01324 0.01332 -1.13290 D31 0.85926 -0.00041 0.00000 0.00489 0.00540 0.86467 D32 3.00701 -0.00102 0.00000 0.01528 0.01548 3.02249 D33 0.21650 -0.00084 0.00000 -0.03716 -0.03683 0.17967 D34 -1.95530 -0.00173 0.00000 -0.04486 -0.04452 -1.99981 D35 -1.57627 -0.00375 0.00000 0.00138 0.00160 -1.57467 D36 0.27430 0.00187 0.00000 0.06454 0.06544 0.33974 D37 2.37014 0.00191 0.00000 0.05770 0.05787 2.42802 D38 0.30886 -0.00349 0.00000 0.01747 0.01765 0.32651 D39 2.15943 0.00213 0.00000 0.08064 0.08149 2.24092 D40 -2.02791 0.00217 0.00000 0.07379 0.07393 -1.95399 D41 3.12116 -0.00292 0.00000 -0.05239 -0.05200 3.06916 D42 -1.31145 0.00270 0.00000 0.01077 0.01184 -1.29961 D43 0.78439 0.00274 0.00000 0.00392 0.00427 0.78867 D44 1.68850 -0.00032 0.00000 -0.01619 -0.01661 1.67189 D45 -1.34628 0.00092 0.00000 0.00729 0.00675 -1.33952 D46 -0.61781 0.00197 0.00000 -0.01952 -0.01960 -0.63741 D47 2.63060 0.00321 0.00000 0.00396 0.00377 2.63436 D48 2.85652 0.00140 0.00000 0.05357 0.05361 2.91012 D49 -0.17826 0.00264 0.00000 0.07706 0.07698 -0.10129 D50 0.36068 0.00204 0.00000 0.00891 0.00860 0.36928 D51 2.41803 0.00373 0.00000 0.04746 0.04727 2.46530 D52 -1.81205 0.00335 0.00000 0.04787 0.04728 -1.76477 D53 -1.62440 -0.00084 0.00000 -0.03449 -0.03434 -1.65874 D54 0.43295 0.00085 0.00000 0.00406 0.00433 0.43728 D55 2.48605 0.00047 0.00000 0.00447 0.00434 2.49040 D56 2.64909 -0.00225 0.00000 -0.04450 -0.04411 2.60498 D57 -1.57675 -0.00056 0.00000 -0.00595 -0.00544 -1.58219 D58 0.47636 -0.00094 0.00000 -0.00554 -0.00543 0.47093 D59 0.10259 -0.00305 0.00000 -0.06904 -0.06958 0.03301 D60 -0.52874 -0.00271 0.00000 -0.06506 -0.06483 -0.59357 D61 2.15027 -0.00045 0.00000 -0.04934 -0.04888 2.10139 D62 1.51893 -0.00011 0.00000 -0.04535 -0.04413 1.47480 D63 -2.01579 -0.00263 0.00000 -0.05829 -0.05804 -2.07383 D64 -2.64713 -0.00229 0.00000 -0.05430 -0.05329 -2.70042 D65 -0.81469 0.00087 0.00000 -0.03877 -0.03872 -0.85341 D66 2.62883 0.00019 0.00000 0.02976 0.02971 2.65854 D67 -2.84981 -0.00220 0.00000 -0.08166 -0.08178 -2.93159 D68 0.59371 -0.00289 0.00000 -0.01313 -0.01335 0.58036 D69 1.40143 -0.00213 0.00000 -0.08095 -0.08072 1.32071 D70 -1.43823 -0.00282 0.00000 -0.01241 -0.01229 -1.45053 D71 2.23761 -0.00401 0.00000 0.00546 0.00548 2.24308 D72 0.56015 -0.00330 0.00000 0.03702 0.03689 0.59704 D73 -2.62403 -0.00303 0.00000 0.00527 0.00511 -2.61892 D74 -1.21544 -0.00339 0.00000 -0.06513 -0.06497 -1.28041 D75 -2.89290 -0.00269 0.00000 -0.03357 -0.03356 -2.92646 D76 0.20611 -0.00241 0.00000 -0.06532 -0.06534 0.14077 D77 -1.12552 -0.00053 0.00000 0.03838 0.03790 -1.08762 D78 1.90890 -0.00174 0.00000 0.01443 0.01398 1.92288 D79 0.17580 0.00135 0.00000 -0.01107 -0.01134 0.16446 D80 -3.07297 0.00015 0.00000 -0.03503 -0.03526 -3.10823 D81 -2.92335 0.00106 0.00000 0.02074 0.02061 -2.90274 D82 0.11106 -0.00014 0.00000 -0.00322 -0.00330 0.10776 Item Value Threshold Converged? Maximum Force 0.012561 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.112061 0.001800 NO RMS Displacement 0.031117 0.001200 NO Predicted change in Energy=-7.698979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553099 -1.849287 0.082189 2 8 0 -2.190987 -1.402003 1.248536 3 6 0 -2.586898 -0.055964 1.043043 4 6 0 -2.114222 0.392180 -0.285330 5 6 0 -1.466402 -0.710795 -0.884683 6 1 0 -2.517533 1.247235 -0.823569 7 1 0 -1.295537 -0.925077 -1.941265 8 8 0 -3.219806 0.449868 1.955136 9 8 0 -1.197284 -3.015973 0.055548 10 6 0 0.503128 -0.289545 -0.811784 11 6 0 0.676109 -0.123351 0.666243 12 6 0 0.339564 1.289537 1.149930 13 6 0 -0.537287 1.990399 0.172637 14 6 0 -0.172719 1.977204 -1.168738 15 6 0 0.460842 0.834940 -1.652137 16 1 0 -0.191579 1.199993 2.137998 17 1 0 -0.130429 -0.699715 1.214788 18 1 0 1.671039 -0.512839 0.986097 19 1 0 0.795188 -1.262659 -1.242705 20 1 0 -1.212456 2.768308 0.561330 21 1 0 -0.438653 2.807118 -1.838372 22 1 0 0.803614 0.769288 -2.693728 23 1 0 1.253007 1.916108 1.329865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402615 0.000000 3 C 2.282102 1.418025 0.000000 4 C 2.339680 2.361722 1.479470 0.000000 5 C 1.496169 2.356568 2.323885 1.412603 0.000000 6 H 3.367340 3.379159 2.277582 1.087879 2.223172 7 H 2.239391 3.347256 3.365868 2.268817 1.091549 8 O 3.401758 2.233200 1.219980 2.499066 3.533573 9 O 1.220029 2.239546 3.415821 3.545769 2.504057 10 C 2.731310 3.569417 3.611538 2.755436 2.015395 11 C 2.879122 3.192844 3.285382 2.992860 2.709393 12 C 3.817651 3.695645 3.222727 2.980987 3.376757 13 C 3.972813 3.924369 3.024254 2.291454 3.045920 14 C 4.255856 4.619054 3.854090 2.657470 2.996606 15 C 3.777423 4.522169 4.164904 2.948755 2.586997 16 H 3.921504 3.399876 2.917860 3.197129 3.796430 17 H 2.151345 2.177210 2.545221 2.716251 2.488518 18 H 3.605303 3.971742 4.282757 4.094360 3.658215 19 H 2.759335 3.891393 4.256673 3.481340 2.355318 20 H 4.654869 4.338349 3.177680 2.678806 3.776189 21 H 5.158745 5.506030 4.595078 3.324364 3.787018 22 H 4.485171 5.405885 5.112737 3.802152 3.258262 23 H 4.858923 4.783050 4.326223 4.033540 4.381784 6 7 8 9 10 6 H 0.000000 7 H 2.731567 0.000000 8 O 2.974926 4.557985 0.000000 9 O 4.548719 2.892882 4.439717 0.000000 10 C 3.389133 2.216940 4.697108 3.328225 0.000000 11 C 3.781189 3.365895 4.143426 3.499973 1.497366 12 C 3.472677 4.139269 3.744665 4.700743 2.523603 13 C 2.337967 3.680153 3.570216 5.051046 2.692526 14 C 2.479949 3.206361 4.623428 5.242178 2.392141 15 C 3.118851 2.503222 5.167966 4.527152 1.404439 16 H 3.766055 4.730225 3.125106 4.808577 3.376767 17 H 3.693748 3.371785 3.378448 2.801262 2.162552 18 H 4.890489 4.188074 5.078013 3.919040 2.155516 19 H 4.177244 2.230040 5.411019 2.954575 1.103605 20 H 2.436152 4.462172 3.368578 5.806372 3.765519 21 H 2.790125 3.830680 5.261382 6.170157 3.395608 22 H 3.841347 2.800626 6.156451 5.088253 2.180169 23 H 4.393363 5.026698 4.748356 5.652719 3.164472 11 12 13 14 15 11 C 0.000000 12 C 1.530839 0.000000 13 C 2.486748 1.488347 0.000000 14 C 2.915475 2.472153 1.390098 0.000000 15 C 2.517846 2.841293 2.379317 1.392782 0.000000 16 H 2.161061 1.125348 2.146369 3.396898 3.863165 17 H 1.132961 2.045048 2.913473 3.584534 3.305152 18 H 1.115300 2.246826 3.435785 3.773999 3.200213 19 H 2.226272 3.527889 3.789601 3.382164 2.163179 20 H 3.455341 2.223056 1.100944 2.167956 3.381904 21 H 4.012909 3.440730 2.172767 1.099039 2.175606 22 H 3.478860 3.906368 3.391929 2.176668 1.098506 23 H 2.220946 1.122206 2.133037 2.877402 3.269371 16 17 18 19 20 16 H 0.000000 17 H 2.113042 0.000000 18 H 2.780290 1.825517 0.000000 19 H 4.297385 2.685693 2.509363 0.000000 20 H 2.446975 3.691203 4.388724 4.851173 0.000000 21 H 4.295976 4.659900 4.842575 4.294213 2.521675 22 H 4.951918 4.278658 3.992166 2.496868 4.319262 23 H 1.803532 2.961363 2.488516 4.114885 2.719448 21 22 23 21 H 0.000000 22 H 2.535273 0.000000 23 H 3.700451 4.207904 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 -1.597974 -1.009276 -0.164972 2 8 0 -2.095227 0.221053 0.289293 3 6 0 -1.309995 1.251255 -0.287674 4 6 0 -0.221577 0.644046 -1.084841 5 6 0 -0.388362 -0.756597 -1.008485 6 1 0 0.334060 1.165097 -1.861536 7 1 0 -0.050031 -1.534243 -1.695709 8 8 0 -1.670013 2.389244 -0.035244 9 8 0 -2.196103 -2.013739 0.183978 10 6 0 1.077313 -1.412756 0.209327 11 6 0 0.759686 -0.624397 1.442091 12 6 0 1.376380 0.776661 1.428171 13 6 0 1.696243 1.202077 0.038249 14 6 0 2.398099 0.321091 -0.776389 15 6 0 2.152567 -1.040199 -0.613764 16 1 0 0.629988 1.488069 1.878957 17 1 0 -0.336945 -0.339797 1.444342 18 1 0 0.971460 -1.229891 2.354462 19 1 0 0.724854 -2.458160 0.180193 20 1 0 1.693879 2.281829 -0.176710 21 1 0 3.067326 0.688289 -1.567077 22 1 0 2.694654 -1.792784 -1.202382 23 1 0 2.307209 0.847697 2.050954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394474 0.8539256 0.6603310 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 470.0046593207 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005022 -0.002266 -0.000110 Ang= 0.63 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) = -0.328645911048E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9993 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 -0.004271712 -0.000872968 -0.003789368 2 8 -0.006516891 -0.000441641 0.001147723 3 6 -0.000084084 0.001552901 -0.000261453 4 6 0.003178425 -0.000105853 -0.002809616 5 6 0.005406203 0.001843523 0.000851494 6 1 -0.008182750 -0.000992016 0.001425336 7 1 -0.013745082 -0.000865863 -0.005517977 8 8 0.000498664 0.000536435 0.000664883 9 8 -0.000363446 -0.000082770 0.000605361 10 6 0.007474263 -0.002114474 0.002449211 11 6 -0.015445460 0.008580926 0.003729019 12 6 -0.000666841 -0.005311203 -0.000622623 13 6 -0.001734288 0.001811750 0.001320581 14 6 0.007513431 0.004328008 -0.000909453 15 6 0.004723773 -0.000397685 0.000640642 16 1 0.001237148 0.001797668 0.000596552 17 1 0.014608536 -0.010301681 0.000860510 18 1 0.001652403 0.005950426 0.000329562 19 1 0.008127356 -0.000654002 0.002534843 20 1 0.000156108 -0.000735679 0.001020657 21 1 -0.001700250 -0.001165044 -0.000939967 22 1 -0.002933734 -0.000869679 -0.001099047 23 1 0.001068226 -0.001491079 -0.002226870 ------------------------------------------------------------------- Cartesian Forces: Max 0.015445460 RMS 0.004525868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006956080 RMS 0.001390905 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 --- -0.07636 0.00114 0.00683 0.00986 0.01097 Eigenvalues --- 0.01126 0.01435 0.01565 0.01671 0.01802 Eigenvalues --- 0.02044 0.02269 0.02524 0.02831 0.02933 Eigenvalues --- 0.03451 0.03659 0.03961 0.04313 0.04653 Eigenvalues --- 0.05052 0.05408 0.05858 0.06260 0.06869 Eigenvalues --- 0.07345 0.08007 0.08296 0.08530 0.09672 Eigenvalues --- 0.10035 0.10989 0.12043 0.12873 0.13537 Eigenvalues --- 0.13811 0.15278 0.16434 0.19471 0.23665 Eigenvalues --- 0.25675 0.27242 0.29427 0.29777 0.30581 Eigenvalues --- 0.31583 0.32656 0.33245 0.33904 0.34517 Eigenvalues --- 0.35110 0.35800 0.36469 0.37914 0.40374 Eigenvalues --- 0.41792 0.43886 0.47481 0.66619 0.70544 Eigenvalues --- 0.75326 1.18619 1.20029 Eigenvectors required to have negative eigenvalues: R13 R14 D21 D72 D38 1 -0.31274 -0.20289 -0.18813 0.18562 0.18547 D24 D8 D47 D73 D46 1 0.18074 0.17643 -0.17042 0.16524 -0.16458 RFO step: Lambda0=3.895475273D-04 Lambda=-1.12686425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.02423939 RMS(Int)= 0.00194066 Iteration 2 RMS(Cart)= 0.00138787 RMS(Int)= 0.00076322 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00076319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65056 0.00071 0.00000 0.00411 0.00573 2.65629 R2 2.82735 0.00040 0.00000 0.00200 0.00258 2.82993 R3 2.30552 -0.00004 0.00000 0.00040 0.00040 2.30592 R4 4.06545 0.00440 0.00000 0.09316 0.09089 4.15635 R5 2.67968 0.00155 0.00000 -0.00194 -0.00300 2.67668 R6 4.11433 0.00398 0.00000 0.10047 0.10115 4.21548 R7 2.79579 0.00057 0.00000 0.00079 0.00006 2.79586 R8 2.30543 0.00046 0.00000 0.00084 0.00084 2.30627 R9 2.66943 0.00039 0.00000 0.01173 0.01279 2.68222 R10 2.05579 0.00070 0.00000 0.00261 0.00271 2.05850 R11 2.06273 0.00002 0.00000 0.00271 0.00293 2.06566 R12 4.68643 0.00449 0.00000 0.10962 0.10879 4.79522 R13 4.18941 0.00517 0.00000 0.08322 0.08363 4.27304 R14 4.21416 0.00696 0.00000 0.16628 0.16722 4.38139 R15 2.82961 0.00017 0.00000 0.00441 0.00497 2.83458 R16 2.65400 0.00018 0.00000 0.00861 0.00850 2.66250 R17 2.08551 0.00022 0.00000 0.00049 0.00033 2.08584 R18 2.89287 -0.00422 0.00000 -0.03687 -0.03642 2.85645 R19 2.14099 -0.00005 0.00000 -0.00399 -0.00416 2.13683 R20 2.10761 -0.00051 0.00000 0.00409 0.00409 2.11170 R21 2.81257 0.00036 0.00000 0.00398 0.00402 2.81659 R22 2.12660 -0.00020 0.00000 -0.00298 -0.00298 2.12362 R23 2.12066 -0.00032 0.00000 0.00313 0.00313 2.12379 R24 2.62690 0.00279 0.00000 0.01036 0.01036 2.63726 R25 2.08048 -0.00026 0.00000 -0.00071 -0.00071 2.07977 R26 2.63198 0.00162 0.00000 -0.00498 -0.00570 2.62627 R27 2.07688 0.00010 0.00000 -0.00031 -0.00031 2.07658 R28 2.07588 0.00018 0.00000 0.00050 0.00050 2.07637 A1 1.89766 -0.00003 0.00000 -0.00039 -0.00067 1.89699 A2 2.04400 0.00014 0.00000 0.00150 0.00211 2.04612 A3 2.34152 -0.00010 0.00000 -0.00110 -0.00146 2.34006 A4 1.46589 0.00036 0.00000 0.00391 0.00353 1.46943 A5 1.90670 -0.00009 0.00000 -0.00471 -0.00509 1.90160 A6 1.88512 -0.00014 0.00000 0.00253 0.00266 1.88778 A7 1.52659 -0.00023 0.00000 0.00437 0.00524 1.53182 A8 1.90545 -0.00014 0.00000 0.00083 0.00102 1.90647 A9 2.01537 0.00016 0.00000 -0.00053 -0.00064 2.01474 A10 2.36233 -0.00003 0.00000 -0.00036 -0.00046 2.36187 A11 1.86603 0.00002 0.00000 -0.00030 0.00025 1.86628 A12 2.16986 -0.00170 0.00000 -0.02553 -0.02673 2.14313 A13 2.18193 0.00140 0.00000 0.00736 0.00690 2.18883 A14 1.86856 0.00033 0.00000 -0.00231 -0.00305 1.86551 A15 2.07741 -0.00118 0.00000 -0.00900 -0.01047 2.06694 A16 2.25980 0.00039 0.00000 -0.01851 -0.01939 2.24040 A17 1.52046 -0.00176 0.00000 -0.04148 -0.04190 1.47856 A18 1.13467 -0.00079 0.00000 -0.04967 -0.05009 1.08458 A19 1.44371 -0.00083 0.00000 -0.05886 -0.05867 1.38504 A20 2.25035 -0.00046 0.00000 0.00572 0.00436 2.25470 A21 1.47088 -0.00043 0.00000 -0.00430 -0.00392 1.46696 A22 2.10046 0.00021 0.00000 -0.00978 -0.00925 2.09120 A23 2.04061 -0.00004 0.00000 -0.00822 -0.00844 2.03217 A24 2.07182 -0.00032 0.00000 -0.00023 -0.00171 2.07011 A25 1.97026 0.00066 0.00000 0.00211 0.00114 1.97140 A26 1.91688 0.00048 0.00000 0.00558 0.00267 1.91955 A27 1.92557 -0.00067 0.00000 -0.01169 -0.01082 1.91475 A28 1.73153 0.00139 0.00000 0.05149 0.05390 1.78543 A29 2.01287 -0.00216 0.00000 -0.03080 -0.03163 1.98125 A30 1.89499 0.00066 0.00000 -0.00965 -0.00963 1.88536 A31 1.93549 0.00118 0.00000 0.00929 0.00967 1.94517 A32 1.88361 0.00080 0.00000 0.01587 0.01563 1.89925 A33 1.96821 -0.00192 0.00000 -0.02023 -0.02047 1.94774 A34 1.91339 -0.00042 0.00000 0.01051 0.01001 1.92340 A35 1.89854 0.00006 0.00000 -0.01183 -0.01199 1.88655 A36 1.86275 0.00028 0.00000 -0.00302 -0.00281 1.85994 A37 2.06535 -0.00078 0.00000 -0.01487 -0.01452 2.05083 A38 2.05128 -0.00014 0.00000 -0.00738 -0.00757 2.04370 A39 2.10391 0.00093 0.00000 0.01460 0.01429 2.11820 A40 1.18156 0.00042 0.00000 -0.02724 -0.02797 1.15359 A41 1.81008 0.00020 0.00000 -0.00105 -0.00097 1.80911 A42 1.64917 -0.00084 0.00000 0.00417 0.00447 1.65363 A43 2.05104 -0.00057 0.00000 -0.00426 -0.00466 2.04638 A44 2.11450 0.00039 0.00000 0.00242 0.00250 2.11700 A45 2.11519 0.00016 0.00000 0.00004 -0.00001 2.11518 A46 2.05180 -0.00014 0.00000 0.00122 0.00149 2.05330 A47 2.10611 0.00014 0.00000 -0.00150 -0.00168 2.10443 A48 2.11770 -0.00005 0.00000 -0.00196 -0.00220 2.11550 A49 2.08026 -0.00063 0.00000 -0.02242 -0.02227 2.05798 A50 2.57800 -0.00180 0.00000 -0.07359 -0.07401 2.50399 D1 0.05976 -0.00051 0.00000 -0.00309 -0.00262 0.05714 D2 -3.08387 -0.00012 0.00000 0.00472 0.00482 -3.07904 D3 -0.04217 -0.00002 0.00000 -0.00653 -0.00717 -0.04934 D4 -2.80974 0.00088 0.00000 0.06585 0.06547 -2.74427 D5 3.10195 -0.00050 0.00000 -0.01622 -0.01639 3.08556 D6 0.33438 0.00040 0.00000 0.05615 0.05625 0.39063 D7 -1.24243 -0.00029 0.00000 -0.01928 -0.02046 -1.26289 D8 2.27318 0.00061 0.00000 0.05310 0.05218 2.32536 D9 -0.65189 0.00175 0.00000 0.08752 0.08901 -0.56288 D10 1.70164 0.00177 0.00000 0.08692 0.08779 1.78942 D11 -0.05521 0.00082 0.00000 0.01141 0.01134 -0.04387 D12 3.07901 0.00029 0.00000 0.00484 0.00516 3.08416 D13 1.13365 0.00120 0.00000 0.01786 0.01652 1.15016 D14 -2.01532 0.00067 0.00000 0.01129 0.01033 -2.00498 D15 -0.93495 0.00134 0.00000 0.07697 0.07613 -0.85882 D16 0.02846 -0.00082 0.00000 -0.01560 -0.01594 0.01252 D17 2.80428 -0.00119 0.00000 -0.06227 -0.06143 2.74285 D18 -3.10366 -0.00015 0.00000 -0.00716 -0.00800 -3.11166 D19 -0.32785 -0.00051 0.00000 -0.05383 -0.05349 -0.38133 D20 0.00795 0.00049 0.00000 0.01319 0.01379 0.02174 D21 2.72282 -0.00099 0.00000 -0.06599 -0.06528 2.65755 D22 -2.76465 0.00169 0.00000 0.06904 0.06982 -2.69484 D23 -0.04978 0.00021 0.00000 -0.01013 -0.00925 -0.05903 D24 2.29194 0.00011 0.00000 0.04045 0.03871 2.33065 D25 -1.28071 -0.00078 0.00000 -0.01801 -0.01867 -1.29938 D26 -1.74951 -0.00032 0.00000 -0.04140 -0.04154 -1.79105 D27 -1.33598 -0.00110 0.00000 -0.04761 -0.04777 -1.38375 D28 1.86166 0.00095 0.00000 0.04479 0.04415 1.90581 D29 2.27519 0.00017 0.00000 0.03859 0.03791 2.31310 D30 -1.13290 -0.00047 0.00000 -0.00779 -0.00718 -1.14007 D31 0.86467 -0.00113 0.00000 -0.01427 -0.01400 0.85067 D32 3.02249 -0.00120 0.00000 -0.01306 -0.01271 3.00978 D33 0.17967 0.00012 0.00000 -0.03508 -0.03395 0.14572 D34 -1.99981 0.00044 0.00000 -0.02038 -0.01968 -2.01949 D35 -1.57467 -0.00028 0.00000 0.02959 0.02982 -1.54485 D36 0.33974 0.00203 0.00000 0.09622 0.09784 0.43759 D37 2.42802 0.00272 0.00000 0.08050 0.08096 2.50898 D38 0.32651 -0.00115 0.00000 0.01766 0.01783 0.34433 D39 2.24092 0.00116 0.00000 0.08429 0.08584 2.32676 D40 -1.95399 0.00185 0.00000 0.06857 0.06896 -1.88503 D41 3.06916 -0.00163 0.00000 -0.03166 -0.03138 3.03778 D42 -1.29961 0.00067 0.00000 0.03498 0.03664 -1.26297 D43 0.78867 0.00137 0.00000 0.01926 0.01975 0.80842 D44 1.67189 0.00023 0.00000 -0.00768 -0.00834 1.66355 D45 -1.33952 0.00066 0.00000 0.01161 0.01083 -1.32869 D46 -0.63741 0.00101 0.00000 -0.00779 -0.00735 -0.64476 D47 2.63436 0.00144 0.00000 0.01150 0.01182 2.64618 D48 2.91012 0.00144 0.00000 0.04423 0.04447 2.95459 D49 -0.10129 0.00187 0.00000 0.06353 0.06364 -0.03765 D50 0.36928 0.00124 0.00000 -0.00396 -0.00467 0.36461 D51 2.46530 0.00193 0.00000 0.02441 0.02388 2.48917 D52 -1.76477 0.00168 0.00000 0.01907 0.01831 -1.74646 D53 -1.65874 -0.00033 0.00000 -0.03954 -0.03917 -1.69790 D54 0.43728 0.00036 0.00000 -0.01117 -0.01062 0.42666 D55 2.49040 0.00011 0.00000 -0.01652 -0.01619 2.47421 D56 2.60498 -0.00106 0.00000 -0.04668 -0.04634 2.55864 D57 -1.58219 -0.00037 0.00000 -0.01830 -0.01779 -1.59998 D58 0.47093 -0.00063 0.00000 -0.02365 -0.02336 0.44757 D59 0.03301 -0.00265 0.00000 -0.10137 -0.10179 -0.06878 D60 -0.59357 -0.00249 0.00000 -0.11489 -0.11308 -0.70665 D61 2.10139 -0.00103 0.00000 -0.07121 -0.07119 2.03019 D62 1.47480 -0.00087 0.00000 -0.08472 -0.08247 1.39233 D63 -2.07383 -0.00252 0.00000 -0.08448 -0.08431 -2.15814 D64 -2.70042 -0.00236 0.00000 -0.09799 -0.09559 -2.79601 D65 -0.85341 0.00004 0.00000 -0.01576 -0.01534 -0.86875 D66 2.65854 -0.00019 0.00000 0.00269 0.00269 2.66123 D67 -2.93159 -0.00142 0.00000 -0.04783 -0.04766 -2.97925 D68 0.58036 -0.00165 0.00000 -0.02938 -0.02963 0.55073 D69 1.32071 -0.00156 0.00000 -0.04335 -0.04300 1.27771 D70 -1.45053 -0.00179 0.00000 -0.02490 -0.02496 -1.47549 D71 2.24308 -0.00046 0.00000 0.00878 0.00874 2.25183 D72 0.59704 -0.00113 0.00000 0.02182 0.02178 0.61882 D73 -2.61892 -0.00145 0.00000 -0.00547 -0.00590 -2.62482 D74 -1.28041 -0.00047 0.00000 -0.01531 -0.01524 -1.29565 D75 -2.92646 -0.00114 0.00000 -0.00226 -0.00221 -2.92866 D76 0.14077 -0.00146 0.00000 -0.02956 -0.02988 0.11089 D77 -1.08762 -0.00064 0.00000 0.01633 0.01646 -1.07116 D78 1.92288 -0.00106 0.00000 -0.00306 -0.00279 1.92008 D79 0.16446 -0.00012 0.00000 -0.01532 -0.01593 0.14853 D80 -3.10823 -0.00054 0.00000 -0.03472 -0.03518 3.13978 D81 -2.90274 0.00019 0.00000 0.01188 0.01161 -2.89113 D82 0.10776 -0.00023 0.00000 -0.00752 -0.00765 0.10011 Item Value Threshold Converged? Maximum Force 0.006956 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.128455 0.001800 NO RMS Displacement 0.024138 0.001200 NO Predicted change in Energy=-6.233619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568601 -1.855864 0.060597 2 8 0 -2.211877 -1.416151 1.230508 3 6 0 -2.584457 -0.061952 1.047142 4 6 0 -2.106996 0.400171 -0.274751 5 6 0 -1.457142 -0.702576 -0.888144 6 1 0 -2.553140 1.242749 -0.801645 7 1 0 -1.342013 -0.915005 -1.954203 8 8 0 -3.213007 0.437822 1.966159 9 8 0 -1.235538 -3.028829 0.013665 10 6 0 0.498004 -0.294238 -0.795760 11 6 0 0.669535 -0.109962 0.682958 12 6 0 0.329551 1.288155 1.146116 13 6 0 -0.547060 1.989127 0.165452 14 6 0 -0.153344 1.978814 -1.173399 15 6 0 0.472849 0.830702 -1.643682 16 1 0 -0.179572 1.225050 2.145950 17 1 0 -0.086414 -0.739039 1.241013 18 1 0 1.690925 -0.444863 0.988452 19 1 0 0.826771 -1.262347 -1.211703 20 1 0 -1.217212 2.768162 0.559469 21 1 0 -0.415015 2.802818 -1.851688 22 1 0 0.808008 0.751723 -2.687103 23 1 0 1.253344 1.910502 1.295624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405646 0.000000 3 C 2.285465 1.416437 0.000000 4 C 2.343506 2.361320 1.479503 0.000000 5 C 1.497534 2.359556 2.329500 1.419370 0.000000 6 H 3.363656 3.363905 2.263016 1.089311 2.234498 7 H 2.235169 3.339191 3.358488 2.266152 1.093098 8 O 3.405323 2.231739 1.220427 2.499272 3.539861 9 O 1.220238 2.243808 3.419066 3.549742 2.504760 10 C 2.728165 3.564815 3.598863 2.745848 1.999468 11 C 2.905987 3.210682 3.274660 2.981034 2.709669 12 C 3.829645 3.712041 3.213103 2.957049 3.360579 13 C 3.979761 3.937243 3.022465 2.269793 3.030442 14 C 4.269713 4.641348 3.873737 2.667665 2.995181 15 C 3.780175 4.529577 4.169471 2.952105 2.578109 16 H 3.971162 3.456044 2.940616 3.202371 3.814925 17 H 2.199444 2.230735 2.595428 2.770937 2.532495 18 H 3.671014 4.029125 4.292896 4.090717 3.674011 19 H 2.776476 3.901465 4.263778 3.499833 2.373666 20 H 4.664115 4.352945 3.180682 2.663648 3.768179 21 H 5.166325 5.525246 4.616991 3.335002 3.781829 22 H 4.471872 5.400653 5.110330 3.800036 3.237613 23 H 4.865612 4.804021 4.322156 4.004880 4.352442 6 7 8 9 10 6 H 0.000000 7 H 2.729674 0.000000 8 O 2.957038 4.549725 0.000000 9 O 4.543918 2.889999 4.443004 0.000000 10 C 3.416408 2.261196 4.683558 3.337413 0.000000 11 C 3.797302 3.413069 4.125628 3.549231 1.499996 12 C 3.479331 4.154518 3.734335 4.729513 2.510622 13 C 2.348769 3.682238 3.571606 5.067241 2.688837 14 C 2.537521 3.224404 4.646829 5.258969 2.394500 15 C 3.167873 2.537251 5.174055 4.534465 1.408934 16 H 3.784501 4.768895 3.139073 4.874135 3.379498 17 H 3.766254 3.437572 3.418540 2.840775 2.165141 18 H 4.905565 4.251937 5.077754 4.023838 2.151548 19 H 4.226990 2.318529 5.413796 2.979112 1.103780 20 H 2.442175 4.460925 3.375272 5.822658 3.762567 21 H 2.847452 3.833021 5.291306 6.177452 3.397108 22 H 3.885019 2.817395 6.157917 5.075707 2.183418 23 H 4.397016 5.027996 4.750442 5.677583 3.131342 11 12 13 14 15 11 C 0.000000 12 C 1.511567 0.000000 13 C 2.480744 1.490473 0.000000 14 C 2.913104 2.467863 1.395579 0.000000 15 C 2.517297 2.830683 2.378051 1.389764 0.000000 16 H 2.154898 1.123769 2.154352 3.403958 3.865550 17 H 1.130762 2.071605 2.968487 3.636013 3.331415 18 H 1.117463 2.209422 3.407376 3.734855 3.168423 19 H 2.223163 3.508788 3.788937 3.386327 2.166269 20 H 3.443641 2.219697 1.100568 2.181220 3.385843 21 H 4.010606 3.440263 2.179078 1.098877 2.172743 22 H 3.481233 3.900031 3.391820 2.172843 1.098770 23 H 2.190540 1.123860 2.127187 2.842448 3.227175 16 17 18 19 20 16 H 0.000000 17 H 2.164540 0.000000 18 H 2.761733 1.819137 0.000000 19 H 4.298105 2.669002 2.501145 0.000000 20 H 2.444343 3.747488 4.354862 4.853856 0.000000 21 H 4.304171 4.713547 4.800918 4.298509 2.541338 22 H 4.955578 4.295632 3.964980 2.496724 4.325248 23 H 1.801707 2.969512 2.415280 4.066402 2.716827 21 22 23 21 H 0.000000 22 H 2.529960 0.000000 23 H 3.672223 4.171715 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 -1.607862 -1.009729 -0.159458 2 8 0 -2.104797 0.228310 0.283437 3 6 0 -1.307110 1.252480 -0.283188 4 6 0 -0.218163 0.639945 -1.075607 5 6 0 -0.385095 -0.766924 -0.989213 6 1 0 0.294517 1.166533 -1.879637 7 1 0 -0.085928 -1.531242 -1.711140 8 8 0 -1.663200 2.392819 -0.033657 9 8 0 -2.219240 -2.010132 0.178765 10 6 0 1.062679 -1.406445 0.232604 11 6 0 0.771331 -0.586902 1.454673 12 6 0 1.389832 0.791304 1.401404 13 6 0 1.701426 1.195126 0.000922 14 6 0 2.410662 0.288809 -0.788517 15 6 0 2.146223 -1.062432 -0.599671 16 1 0 0.678948 1.525948 1.868094 17 1 0 -0.333668 -0.353064 1.508708 18 1 0 1.047678 -1.164561 2.370459 19 1 0 0.725190 -2.457154 0.253639 20 1 0 1.704741 2.273080 -0.221010 21 1 0 3.076486 0.631435 -1.592765 22 1 0 2.665955 -1.831832 -1.187207 23 1 0 2.340444 0.841481 1.998800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427029 0.8505071 0.6575747 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 469.6749988754 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004921 -0.001742 0.002227 Ang= 0.65 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) = -0.391735166829E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.004929245 0.001661735 -0.001918768 2 8 -0.003195674 -0.002131318 -0.000665600 3 6 0.000058152 0.000538505 -0.001008147 4 6 0.005346654 0.006799416 -0.000018089 5 6 0.013621489 0.001634200 0.000884247 6 1 -0.006326566 -0.001850628 0.000361104 7 1 -0.011004912 0.000180338 -0.003896120 8 8 0.000818459 0.000584018 0.000528223 9 8 -0.000506603 0.001212692 0.001367746 10 6 -0.001927628 -0.006392805 0.003472468 11 6 -0.007720342 -0.003588063 -0.000948092 12 6 -0.002615140 0.006008881 0.002445634 13 6 -0.005731779 -0.003942878 0.003112823 14 6 0.005459184 0.000666848 -0.003573993 15 6 0.001857600 0.003815931 -0.001016314 16 1 -0.000157691 0.001322885 0.000580161 17 1 0.011061628 -0.007735963 0.000312792 18 1 0.001530335 0.003618086 0.000194273 19 1 0.005860644 -0.000556136 0.002039201 20 1 -0.000099353 -0.000494118 -0.000356936 21 1 -0.000622134 -0.000356530 -0.000276548 22 1 -0.001629152 -0.000691016 -0.000570781 23 1 0.000852075 -0.000304080 -0.001049284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013621489 RMS 0.003882331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177303 RMS 0.001414180 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 --- -0.08256 0.00216 0.00727 0.00970 0.01054 Eigenvalues --- 0.01151 0.01430 0.01551 0.01667 0.01810 Eigenvalues --- 0.02030 0.02267 0.02502 0.02812 0.02924 Eigenvalues --- 0.03449 0.03652 0.03942 0.04303 0.04615 Eigenvalues --- 0.04989 0.05381 0.05819 0.06233 0.06857 Eigenvalues --- 0.07128 0.07908 0.08187 0.08498 0.09583 Eigenvalues --- 0.10008 0.10940 0.11904 0.12834 0.13480 Eigenvalues --- 0.13743 0.15252 0.16378 0.19260 0.23490 Eigenvalues --- 0.25640 0.27229 0.29363 0.29718 0.30576 Eigenvalues --- 0.31498 0.32611 0.33199 0.33815 0.34462 Eigenvalues --- 0.35057 0.35784 0.36463 0.37843 0.40270 Eigenvalues --- 0.41728 0.43829 0.47415 0.66540 0.70490 Eigenvalues --- 0.75248 1.18615 1.20024 Eigenvectors required to have negative eigenvalues: R13 D21 D72 D8 D24 1 -0.27446 -0.20110 0.18846 0.18732 0.18629 D38 D22 D4 D17 D6 1 0.18521 0.18025 0.17515 -0.17081 0.16766 RFO step: Lambda0=8.803534658D-04 Lambda=-7.44587900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.02671980 RMS(Int)= 0.00197556 Iteration 2 RMS(Cart)= 0.00163765 RMS(Int)= 0.00073195 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00073192 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 -0.00079 0.00000 0.00300 0.00453 2.66082 R2 2.82993 0.00042 0.00000 -0.00435 -0.00377 2.82616 R3 2.30592 -0.00136 0.00000 0.00001 0.00001 2.30592 R4 4.15635 0.00094 0.00000 0.08275 0.08059 4.23694 R5 2.67668 0.00188 0.00000 -0.00031 -0.00096 2.67571 R6 4.21548 0.00052 0.00000 0.08412 0.08485 4.30033 R7 2.79586 0.00021 0.00000 0.00455 0.00382 2.79967 R8 2.30627 0.00022 0.00000 -0.00017 -0.00017 2.30610 R9 2.68222 0.00237 0.00000 -0.00756 -0.00713 2.67509 R10 2.05850 -0.00028 0.00000 0.00055 0.00067 2.05917 R11 2.06566 0.00054 0.00000 0.00656 0.00654 2.07220 R12 4.79522 -0.00148 0.00000 0.07954 0.07865 4.87387 R13 4.27304 0.00047 0.00000 0.11360 0.11409 4.38714 R14 4.38139 0.00413 0.00000 0.17718 0.17824 4.55962 R15 2.83458 -0.00036 0.00000 -0.00247 -0.00182 2.83276 R16 2.66250 0.00316 0.00000 -0.00713 -0.00704 2.65546 R17 2.08584 0.00042 0.00000 0.00162 0.00142 2.08726 R18 2.85645 0.00618 0.00000 0.00045 0.00082 2.85727 R19 2.13683 -0.00348 0.00000 -0.01001 -0.01029 2.12655 R20 2.11170 0.00037 0.00000 0.00513 0.00513 2.11682 R21 2.81659 0.00048 0.00000 -0.00054 -0.00069 2.81590 R22 2.12362 0.00051 0.00000 -0.00201 -0.00201 2.12160 R23 2.12379 0.00039 0.00000 0.00224 0.00224 2.12603 R24 2.63726 0.00475 0.00000 -0.00198 -0.00214 2.63512 R25 2.07977 -0.00042 0.00000 -0.00070 -0.00070 2.07907 R26 2.62627 -0.00102 0.00000 0.00547 0.00498 2.63126 R27 2.07658 0.00005 0.00000 -0.00030 -0.00030 2.07627 R28 2.07637 0.00009 0.00000 0.00129 0.00129 2.07766 A1 1.89699 0.00091 0.00000 -0.00031 -0.00073 1.89626 A2 2.04612 -0.00064 0.00000 -0.00250 -0.00218 2.04394 A3 2.34006 -0.00028 0.00000 0.00277 0.00285 2.34291 A4 1.46943 0.00083 0.00000 0.03470 0.03451 1.50393 A5 1.90160 -0.00039 0.00000 -0.03448 -0.03507 1.86654 A6 1.88778 -0.00055 0.00000 -0.00116 -0.00124 1.88654 A7 1.53182 -0.00006 0.00000 0.02310 0.02412 1.55594 A8 1.90647 0.00060 0.00000 -0.00055 -0.00043 1.90604 A9 2.01474 -0.00010 0.00000 0.00215 0.00207 2.01681 A10 2.36187 -0.00052 0.00000 -0.00165 -0.00170 2.36017 A11 1.86628 -0.00072 0.00000 -0.00078 -0.00037 1.86591 A12 2.14313 -0.00146 0.00000 -0.02829 -0.02852 2.11461 A13 2.18883 0.00112 0.00000 0.02460 0.02459 2.21342 A14 1.86551 -0.00023 0.00000 0.00348 0.00304 1.86855 A15 2.06694 -0.00075 0.00000 0.00755 0.00810 2.07504 A16 2.24040 -0.00023 0.00000 -0.01586 -0.01609 2.22431 A17 1.47856 -0.00308 0.00000 -0.04575 -0.04611 1.43245 A18 1.08458 -0.00261 0.00000 -0.01139 -0.01167 1.07291 A19 1.38504 -0.00200 0.00000 -0.02774 -0.02710 1.35794 A20 2.25470 0.00083 0.00000 -0.01104 -0.01222 2.24249 A21 1.46696 -0.00145 0.00000 -0.04068 -0.04045 1.42650 A22 2.09120 0.00043 0.00000 0.01121 0.01148 2.10268 A23 2.03217 -0.00066 0.00000 -0.01118 -0.01091 2.02126 A24 2.07011 -0.00032 0.00000 0.00901 0.00832 2.07844 A25 1.97140 -0.00060 0.00000 -0.00748 -0.00839 1.96301 A26 1.91955 0.00120 0.00000 0.02217 0.01924 1.93879 A27 1.91475 -0.00043 0.00000 -0.01322 -0.01260 1.90215 A28 1.78543 -0.00030 0.00000 0.04202 0.04449 1.82992 A29 1.98125 0.00000 0.00000 -0.03078 -0.03200 1.94925 A30 1.88536 0.00027 0.00000 -0.00721 -0.00693 1.87843 A31 1.94517 -0.00039 0.00000 0.01311 0.01372 1.95889 A32 1.89925 0.00098 0.00000 0.00869 0.00863 1.90788 A33 1.94774 -0.00045 0.00000 -0.02004 -0.02046 1.92727 A34 1.92340 -0.00004 0.00000 0.00503 0.00452 1.92792 A35 1.88655 -0.00012 0.00000 -0.01195 -0.01204 1.87451 A36 1.85994 0.00004 0.00000 0.00481 0.00497 1.86492 A37 2.05083 -0.00091 0.00000 0.00164 0.00194 2.05277 A38 2.04370 0.00038 0.00000 -0.00224 -0.00248 2.04123 A39 2.11820 0.00003 0.00000 0.00514 0.00511 2.12331 A40 1.15359 -0.00184 0.00000 -0.00727 -0.00834 1.14525 A41 1.80911 0.00145 0.00000 0.01451 0.01497 1.82408 A42 1.65363 -0.00065 0.00000 -0.02882 -0.02844 1.62519 A43 2.04638 0.00020 0.00000 -0.00207 -0.00244 2.04394 A44 2.11700 -0.00025 0.00000 0.00411 0.00399 2.12099 A45 2.11518 -0.00006 0.00000 -0.00473 -0.00469 2.11050 A46 2.05330 0.00029 0.00000 0.00824 0.00849 2.06179 A47 2.10443 -0.00030 0.00000 -0.00261 -0.00281 2.10162 A48 2.11550 -0.00004 0.00000 -0.00829 -0.00848 2.10702 A49 2.05798 -0.00184 0.00000 -0.03321 -0.03384 2.02414 A50 2.50399 -0.00257 0.00000 -0.08356 -0.08420 2.41978 D1 0.05714 -0.00031 0.00000 -0.01317 -0.01262 0.04453 D2 -3.07904 -0.00004 0.00000 -0.00690 -0.00678 -3.08583 D3 -0.04934 -0.00049 0.00000 -0.00294 -0.00375 -0.05309 D4 -2.74427 0.00182 0.00000 0.01088 0.01036 -2.73391 D5 3.08556 -0.00083 0.00000 -0.01072 -0.01102 3.07454 D6 0.39063 0.00148 0.00000 0.00309 0.00308 0.39371 D7 -1.26289 -0.00063 0.00000 -0.02422 -0.02538 -1.28827 D8 2.32536 0.00169 0.00000 -0.01040 -0.01127 2.31409 D9 -0.56288 0.00246 0.00000 0.08155 0.08235 -0.48052 D10 1.78942 0.00240 0.00000 0.09100 0.09112 1.88054 D11 -0.04387 0.00097 0.00000 0.02395 0.02380 -0.02007 D12 3.08416 -0.00016 0.00000 0.02069 0.02080 3.10497 D13 1.15016 0.00136 0.00000 0.03882 0.03740 1.18756 D14 -2.00498 0.00023 0.00000 0.03556 0.03440 -1.97059 D15 -0.85882 0.00055 0.00000 0.07839 0.07698 -0.78183 D16 0.01252 -0.00126 0.00000 -0.02560 -0.02600 -0.01347 D17 2.74285 -0.00335 0.00000 -0.02837 -0.02811 2.71474 D18 -3.11166 0.00018 0.00000 -0.02146 -0.02220 -3.13386 D19 -0.38133 -0.00191 0.00000 -0.02423 -0.02431 -0.40565 D20 0.02174 0.00101 0.00000 0.01697 0.01770 0.03944 D21 2.65755 -0.00179 0.00000 0.01021 0.01102 2.66857 D22 -2.69484 0.00396 0.00000 0.03601 0.03653 -2.65831 D23 -0.05903 0.00116 0.00000 0.02925 0.02984 -0.02918 D24 2.33065 0.00184 0.00000 -0.00090 -0.00238 2.32827 D25 -1.29938 -0.00124 0.00000 -0.01370 -0.01472 -1.31410 D26 -1.79105 -0.00060 0.00000 0.01354 0.01327 -1.77778 D27 -1.38375 -0.00104 0.00000 0.00681 0.00602 -1.37773 D28 1.90581 0.00233 0.00000 0.02300 0.02297 1.92878 D29 2.31310 0.00189 0.00000 0.01627 0.01573 2.32883 D30 -1.14007 -0.00034 0.00000 -0.01994 -0.01921 -1.15929 D31 0.85067 -0.00079 0.00000 -0.02817 -0.02820 0.82246 D32 3.00978 -0.00070 0.00000 -0.03940 -0.03930 2.97047 D33 0.14572 0.00077 0.00000 -0.03167 -0.02991 0.11581 D34 -2.01949 0.00117 0.00000 -0.00505 -0.00497 -2.02446 D35 -1.54485 0.00180 0.00000 0.04298 0.04282 -1.50203 D36 0.43759 0.00182 0.00000 0.10416 0.10543 0.54302 D37 2.50898 0.00262 0.00000 0.10072 0.10076 2.60974 D38 0.34433 0.00071 0.00000 -0.01825 -0.01804 0.32629 D39 2.32676 0.00073 0.00000 0.04292 0.04457 2.37133 D40 -1.88503 0.00153 0.00000 0.03949 0.03990 -1.84513 D41 3.03778 -0.00068 0.00000 0.00512 0.00531 3.04310 D42 -1.26297 -0.00066 0.00000 0.06630 0.06793 -1.19504 D43 0.80842 0.00014 0.00000 0.06287 0.06326 0.87168 D44 1.66355 -0.00022 0.00000 -0.00689 -0.00712 1.65643 D45 -1.32869 0.00019 0.00000 0.01362 0.01325 -1.31545 D46 -0.64476 -0.00040 0.00000 0.02989 0.03050 -0.61427 D47 2.64618 0.00001 0.00000 0.05040 0.05086 2.69704 D48 2.95459 0.00110 0.00000 0.01110 0.01120 2.96579 D49 -0.03765 0.00151 0.00000 0.03161 0.03157 -0.00608 D50 0.36461 0.00011 0.00000 -0.00211 -0.00305 0.36156 D51 2.48917 0.00047 0.00000 0.01848 0.01775 2.50692 D52 -1.74646 0.00086 0.00000 0.01800 0.01708 -1.72939 D53 -1.69790 -0.00084 0.00000 -0.04993 -0.04931 -1.74722 D54 0.42666 -0.00048 0.00000 -0.02934 -0.02852 0.39814 D55 2.47421 -0.00009 0.00000 -0.02982 -0.02919 2.44502 D56 2.55864 -0.00098 0.00000 -0.05223 -0.05188 2.50676 D57 -1.59998 -0.00063 0.00000 -0.03163 -0.03109 -1.63106 D58 0.44757 -0.00024 0.00000 -0.03212 -0.03176 0.41582 D59 -0.06878 -0.00221 0.00000 -0.11204 -0.11254 -0.18132 D60 -0.70665 -0.00116 0.00000 -0.11414 -0.11290 -0.81955 D61 2.03019 -0.00252 0.00000 -0.08739 -0.08681 1.94338 D62 1.39233 -0.00146 0.00000 -0.08949 -0.08718 1.30515 D63 -2.15814 -0.00255 0.00000 -0.10456 -0.10416 -2.26231 D64 -2.79601 -0.00150 0.00000 -0.10666 -0.10453 -2.90054 D65 -0.86875 -0.00074 0.00000 0.01504 0.01567 -0.85308 D66 2.66123 0.00056 0.00000 0.00194 0.00231 2.66354 D67 -2.97925 -0.00169 0.00000 -0.00806 -0.00785 -2.98710 D68 0.55073 -0.00039 0.00000 -0.02117 -0.02121 0.52952 D69 1.27771 -0.00164 0.00000 -0.00975 -0.00936 1.26835 D70 -1.47549 -0.00034 0.00000 -0.02285 -0.02272 -1.49821 D71 2.25183 0.00238 0.00000 0.00693 0.00711 2.25894 D72 0.61882 0.00162 0.00000 -0.00776 -0.00779 0.61102 D73 -2.62482 0.00041 0.00000 -0.03761 -0.03814 -2.66296 D74 -1.29565 0.00108 0.00000 0.01885 0.01932 -1.27633 D75 -2.92866 0.00032 0.00000 0.00417 0.00442 -2.92425 D76 0.11089 -0.00089 0.00000 -0.02569 -0.02593 0.08496 D77 -1.07116 0.00044 0.00000 -0.01754 -0.01710 -1.08826 D78 1.92008 -0.00001 0.00000 -0.03767 -0.03702 1.88307 D79 0.14853 -0.00095 0.00000 -0.01921 -0.01988 0.12866 D80 3.13978 -0.00140 0.00000 -0.03934 -0.03979 3.09998 D81 -2.89113 0.00027 0.00000 0.01006 0.00974 -2.88140 D82 0.10011 -0.00017 0.00000 -0.01006 -0.01018 0.08993 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.115301 0.001800 NO RMS Displacement 0.027140 0.001200 NO Predicted change in Energy=-3.899228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578698 -1.842280 0.035151 2 8 0 -2.215966 -1.408010 1.213238 3 6 0 -2.571402 -0.047778 1.045061 4 6 0 -2.117643 0.413382 -0.287734 5 6 0 -1.471044 -0.684228 -0.905046 6 1 0 -2.599359 1.253123 -0.787886 7 1 0 -1.371478 -0.881321 -1.979143 8 8 0 -3.172814 0.458451 1.978474 9 8 0 -1.254509 -3.017332 -0.020913 10 6 0 0.528213 -0.300355 -0.777748 11 6 0 0.676165 -0.117958 0.702774 12 6 0 0.312388 1.279132 1.152172 13 6 0 -0.552215 1.982432 0.163105 14 6 0 -0.151013 1.967128 -1.172290 15 6 0 0.480529 0.814437 -1.631899 16 1 0 -0.196728 1.226997 2.151446 17 1 0 -0.025400 -0.793883 1.266047 18 1 0 1.721238 -0.389628 1.000782 19 1 0 0.871526 -1.270275 -1.179469 20 1 0 -1.228648 2.757099 0.553951 21 1 0 -0.431642 2.771876 -1.865692 22 1 0 0.786401 0.723004 -2.683981 23 1 0 1.239697 1.900954 1.290629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408044 0.000000 3 C 2.285960 1.415927 0.000000 4 C 2.341522 2.362214 1.481522 0.000000 5 C 1.495541 2.359215 2.327826 1.415596 0.000000 6 H 3.361645 3.351585 2.247848 1.089664 2.245029 7 H 2.241375 3.343929 3.358634 2.256964 1.096560 8 O 3.407502 2.232671 1.220338 2.500224 3.537856 9 O 1.220242 2.244426 3.418883 3.547675 2.504387 10 C 2.734485 3.566713 3.604725 2.783898 2.039753 11 C 2.916061 3.207682 3.266309 3.011443 2.741578 12 C 3.816694 3.690127 3.176226 2.954302 3.356718 13 C 3.962128 3.919942 2.996117 2.261800 3.016002 14 C 4.243558 4.620208 3.851593 2.657855 2.973817 15 C 3.752015 4.506125 4.150158 2.952646 2.565726 16 H 3.976053 3.449756 2.913454 3.209592 3.823454 17 H 2.242092 2.275636 2.662261 2.872143 2.610662 18 H 3.732589 4.072323 4.306458 4.128208 3.729562 19 H 2.793938 3.908532 4.277474 3.544718 2.430307 20 H 4.641764 4.331003 3.148256 2.644192 3.745685 21 H 5.120486 5.489542 4.582740 3.300764 3.734682 22 H 4.423580 5.361320 5.076879 3.777743 3.200152 23 H 4.850915 4.785064 4.287462 3.996977 4.341920 6 7 8 9 10 6 H 0.000000 7 H 2.735441 0.000000 8 O 2.934809 4.550004 0.000000 9 O 4.542429 2.900154 4.445055 0.000000 10 C 3.492150 2.321572 4.676553 3.336594 0.000000 11 C 3.851102 3.459515 4.095643 3.557752 1.499035 12 C 3.498968 4.160300 3.674633 4.721324 2.503189 13 C 2.372146 3.668992 3.533500 5.052200 2.695116 14 C 2.579141 3.202219 4.618950 5.233375 2.399686 15 C 3.223432 2.534976 5.148634 4.504230 1.405208 16 H 3.796445 4.784016 3.078582 4.883889 3.382088 17 H 3.877389 3.514375 3.461518 2.847930 2.174203 18 H 4.956362 4.322801 5.062298 4.099239 2.143466 19 H 4.309052 2.412847 5.414590 2.985713 1.104531 20 H 2.437482 4.435659 3.330590 5.803033 3.769352 21 H 2.857844 3.773859 5.257715 6.131497 3.397580 22 H 3.916577 2.779766 6.122407 5.024675 2.178910 23 H 4.413418 5.025008 4.692994 5.668399 3.103250 11 12 13 14 15 11 C 0.000000 12 C 1.512003 0.000000 13 C 2.492348 1.490108 0.000000 14 C 2.923640 2.468036 1.394445 0.000000 15 C 2.521573 2.827590 2.377564 1.392401 0.000000 16 H 2.160901 1.122705 2.156514 3.405452 3.865563 17 H 1.125320 2.103440 3.033470 3.685708 3.352723 18 H 1.120175 2.189186 3.390717 3.712393 3.149625 19 H 2.215590 3.499809 3.796004 3.395058 2.168778 20 H 3.452015 2.217441 1.100196 2.182948 3.387206 21 H 4.021865 3.448096 2.180316 1.098717 2.172161 22 H 3.491344 3.905130 3.388798 2.170668 1.099452 23 H 2.176958 1.125048 2.118702 2.829209 3.209054 16 17 18 19 20 16 H 0.000000 17 H 2.212970 0.000000 18 H 2.759727 1.812328 0.000000 19 H 4.297968 2.648014 2.500209 0.000000 20 H 2.440914 3.816328 4.336286 4.861607 0.000000 21 H 4.310363 4.763136 4.779819 4.302109 2.547569 22 H 4.960031 4.308444 3.960978 2.498793 4.322288 23 H 1.805142 2.977116 2.358529 4.036537 2.714480 21 22 23 21 H 0.000000 22 H 2.520140 0.000000 23 H 3.676173 4.170201 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 -1.600442 -1.010334 -0.166142 2 8 0 -2.097718 0.228852 0.280762 3 6 0 -1.294726 1.252311 -0.278329 4 6 0 -0.222435 0.638674 -1.095979 5 6 0 -0.385384 -0.764414 -1.002682 6 1 0 0.251395 1.188460 -1.908745 7 1 0 -0.086813 -1.520649 -1.738487 8 8 0 -1.633250 2.393380 -0.008907 9 8 0 -2.212950 -2.009986 0.172266 10 6 0 1.068364 -1.413493 0.272428 11 6 0 0.768690 -0.572725 1.476757 12 6 0 1.375942 0.808782 1.382762 13 6 0 1.689847 1.192351 -0.022500 14 6 0 2.393788 0.274429 -0.801193 15 6 0 2.127306 -1.075373 -0.587180 16 1 0 0.676012 1.554361 1.846094 17 1 0 -0.337571 -0.394934 1.581259 18 1 0 1.113308 -1.114744 2.394497 19 1 0 0.733967 -2.464892 0.324655 20 1 0 1.685526 2.266823 -0.258981 21 1 0 3.034077 0.598540 -1.633155 22 1 0 2.619492 -1.848299 -1.194745 23 1 0 2.336248 0.856119 1.966975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354789 0.8571344 0.6625650 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 469.7578245120 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002268 -0.001208 0.000700 Ang= 0.31 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) = -0.430001588297E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.005015451 0.002306836 -0.000532621 2 8 -0.001300169 -0.001630494 -0.001388490 3 6 0.000083990 -0.001031184 -0.000672072 4 6 0.003909031 0.003573834 0.001820583 5 6 0.005932247 0.000408164 -0.001411277 6 1 -0.003317115 -0.001501269 -0.001056981 7 1 -0.007116790 0.000630758 -0.000108043 8 8 0.000709629 0.000434177 0.000512560 9 8 -0.000318902 0.001435479 0.001415064 10 6 0.000519994 -0.004152244 0.001842705 11 6 -0.002650272 -0.000643910 -0.003833524 12 6 -0.003036935 0.005827096 0.002819058 13 6 -0.003548983 -0.002660731 0.000834409 14 6 0.002384386 0.000281381 -0.000466909 15 6 0.003161432 0.000668459 -0.000889954 16 1 -0.000591935 0.000736211 0.000384613 17 1 0.006875114 -0.006422893 -0.000239881 18 1 0.000915279 0.001828266 0.000129250 19 1 0.002846066 0.000211694 0.001334396 20 1 0.000088813 0.000043402 -0.000511047 21 1 -0.000202802 0.000010642 0.000066370 22 1 -0.000774397 -0.000527876 -0.000141518 23 1 0.000447770 0.000174204 0.000093310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116790 RMS 0.002451788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006475624 RMS 0.000982400 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 --- -0.08149 0.00191 0.00717 0.00848 0.00990 Eigenvalues --- 0.01142 0.01468 0.01543 0.01675 0.01807 Eigenvalues --- 0.02044 0.02266 0.02538 0.02795 0.02922 Eigenvalues --- 0.03443 0.03654 0.03913 0.04287 0.04587 Eigenvalues --- 0.04983 0.05362 0.05810 0.06207 0.06850 Eigenvalues --- 0.07102 0.07945 0.08205 0.08458 0.09547 Eigenvalues --- 0.10005 0.10902 0.11907 0.12825 0.13446 Eigenvalues --- 0.13774 0.15243 0.16338 0.19173 0.23369 Eigenvalues --- 0.25589 0.27218 0.29321 0.29672 0.30573 Eigenvalues --- 0.31432 0.32583 0.33169 0.33767 0.34420 Eigenvalues --- 0.35032 0.35772 0.36462 0.37811 0.40220 Eigenvalues --- 0.41701 0.43820 0.47390 0.66547 0.70495 Eigenvalues --- 0.75253 1.18613 1.20022 Eigenvectors required to have negative eigenvalues: R13 D21 D72 D22 D8 1 -0.26769 -0.19950 0.18766 0.18686 0.18633 D38 D24 D4 D6 D17 1 0.18471 0.18459 0.17909 0.16979 -0.16827 RFO step: Lambda0=2.717140214D-04 Lambda=-5.42308042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03102084 RMS(Int)= 0.00186179 Iteration 2 RMS(Cart)= 0.00173326 RMS(Int)= 0.00069654 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00069651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 -0.00213 0.00000 -0.00137 0.00031 2.66113 R2 2.82616 -0.00046 0.00000 -0.00454 -0.00378 2.82238 R3 2.30592 -0.00153 0.00000 0.00015 0.00015 2.30608 R4 4.23694 0.00059 0.00000 0.08247 0.08068 4.31762 R5 2.67571 0.00016 0.00000 -0.00187 -0.00225 2.67346 R6 4.30033 0.00051 0.00000 0.09137 0.09164 4.39197 R7 2.79967 0.00022 0.00000 0.00399 0.00358 2.80325 R8 2.30610 0.00022 0.00000 -0.00037 -0.00037 2.30573 R9 2.67509 0.00019 0.00000 -0.01110 -0.01102 2.66407 R10 2.05917 0.00025 0.00000 0.00261 0.00270 2.06187 R11 2.07220 -0.00148 0.00000 -0.00943 -0.00932 2.06288 R12 4.87387 -0.00056 0.00000 0.07615 0.07565 4.94952 R13 4.38714 0.00119 0.00000 0.13704 0.13741 4.52455 R14 4.55962 0.00317 0.00000 0.17753 0.17844 4.73806 R15 2.83276 -0.00120 0.00000 -0.00925 -0.00912 2.82364 R16 2.65546 0.00036 0.00000 -0.01156 -0.01151 2.64394 R17 2.08726 -0.00057 0.00000 -0.00598 -0.00626 2.08100 R18 2.85727 0.00648 0.00000 0.02548 0.02563 2.88290 R19 2.12655 -0.00038 0.00000 0.00191 0.00121 2.12776 R20 2.11682 0.00044 0.00000 0.00569 0.00569 2.12251 R21 2.81590 0.00004 0.00000 -0.00363 -0.00389 2.81201 R22 2.12160 0.00058 0.00000 -0.00207 -0.00207 2.11954 R23 2.12603 0.00048 0.00000 0.00229 0.00229 2.12832 R24 2.63512 0.00179 0.00000 -0.00318 -0.00323 2.63189 R25 2.07907 -0.00021 0.00000 0.00038 0.00038 2.07944 R26 2.63126 0.00063 0.00000 0.01409 0.01406 2.64532 R27 2.07627 0.00002 0.00000 0.00050 0.00050 2.07677 R28 2.07766 -0.00004 0.00000 0.00011 0.00011 2.07777 A1 1.89626 0.00126 0.00000 0.00085 0.00042 1.89668 A2 2.04394 -0.00112 0.00000 -0.00436 -0.00383 2.04011 A3 2.34291 -0.00014 0.00000 0.00360 0.00348 2.34639 A4 1.50393 0.00019 0.00000 0.02970 0.02917 1.53310 A5 1.86654 -0.00038 0.00000 -0.04334 -0.04340 1.82314 A6 1.88654 -0.00054 0.00000 -0.00169 -0.00188 1.88466 A7 1.55594 -0.00044 0.00000 0.02276 0.02311 1.57905 A8 1.90604 0.00022 0.00000 -0.00112 -0.00080 1.90524 A9 2.01681 -0.00003 0.00000 0.00307 0.00290 2.01971 A10 2.36017 -0.00019 0.00000 -0.00191 -0.00205 2.35812 A11 1.86591 -0.00037 0.00000 -0.00038 -0.00006 1.86585 A12 2.11461 0.00025 0.00000 -0.00690 -0.00720 2.10741 A13 2.21342 -0.00056 0.00000 -0.00155 -0.00158 2.21184 A14 1.86855 -0.00058 0.00000 0.00244 0.00229 1.87083 A15 2.07504 -0.00057 0.00000 -0.00357 -0.00297 2.07207 A16 2.22431 0.00054 0.00000 0.00045 0.00004 2.22435 A17 1.43245 -0.00109 0.00000 -0.03927 -0.03983 1.39262 A18 1.07291 -0.00053 0.00000 -0.00357 -0.00387 1.06904 A19 1.35794 -0.00038 0.00000 -0.01905 -0.01860 1.33934 A20 2.24249 -0.00061 0.00000 -0.01991 -0.02155 2.22094 A21 1.42650 -0.00009 0.00000 -0.03125 -0.03081 1.39569 A22 2.10268 0.00011 0.00000 -0.00054 -0.00103 2.10165 A23 2.02126 -0.00001 0.00000 0.00185 0.00235 2.02361 A24 2.07844 -0.00034 0.00000 0.01126 0.01087 2.08931 A25 1.96301 0.00036 0.00000 0.01506 0.01513 1.97813 A26 1.93879 0.00035 0.00000 -0.00180 -0.00534 1.93345 A27 1.90215 -0.00051 0.00000 -0.00818 -0.00704 1.89511 A28 1.82992 -0.00049 0.00000 0.02637 0.02846 1.85838 A29 1.94925 0.00031 0.00000 -0.01509 -0.01582 1.93343 A30 1.87843 -0.00001 0.00000 -0.01681 -0.01645 1.86197 A31 1.95889 -0.00135 0.00000 -0.00230 -0.00262 1.95627 A32 1.90788 0.00118 0.00000 0.01055 0.01076 1.91865 A33 1.92727 0.00008 0.00000 -0.01378 -0.01397 1.91330 A34 1.92792 0.00021 0.00000 0.01274 0.01267 1.94059 A35 1.87451 0.00018 0.00000 -0.00611 -0.00605 1.86846 A36 1.86492 -0.00026 0.00000 -0.00147 -0.00143 1.86348 A37 2.05277 -0.00065 0.00000 0.00405 0.00416 2.05693 A38 2.04123 0.00039 0.00000 -0.00142 -0.00144 2.03979 A39 2.12331 -0.00006 0.00000 -0.00278 -0.00275 2.12056 A40 1.14525 -0.00147 0.00000 -0.01658 -0.01769 1.12756 A41 1.82408 0.00089 0.00000 0.01498 0.01552 1.83960 A42 1.62519 -0.00025 0.00000 -0.01921 -0.01885 1.60634 A43 2.04394 0.00091 0.00000 0.01121 0.01100 2.05495 A44 2.12099 -0.00067 0.00000 -0.00502 -0.00516 2.11583 A45 2.11050 -0.00036 0.00000 -0.00951 -0.00957 2.10093 A46 2.06179 -0.00020 0.00000 0.00173 0.00188 2.06367 A47 2.10162 -0.00014 0.00000 0.00316 0.00307 2.10469 A48 2.10702 0.00024 0.00000 -0.00669 -0.00679 2.10022 A49 2.02414 -0.00051 0.00000 -0.01822 -0.01960 2.00454 A50 2.41978 -0.00102 0.00000 -0.07160 -0.07295 2.34683 D1 0.04453 -0.00003 0.00000 -0.00924 -0.00878 0.03574 D2 -3.08583 -0.00023 0.00000 -0.01628 -0.01628 -3.10210 D3 -0.05309 -0.00034 0.00000 0.00081 0.00018 -0.05291 D4 -2.73391 0.00063 0.00000 0.00176 0.00120 -2.73272 D5 3.07454 -0.00009 0.00000 0.00948 0.00947 3.08401 D6 0.39371 0.00087 0.00000 0.01042 0.01048 0.40420 D7 -1.28827 -0.00049 0.00000 -0.02118 -0.02182 -1.31009 D8 2.31409 0.00048 0.00000 -0.02023 -0.02081 2.29329 D9 -0.48052 0.00187 0.00000 0.08407 0.08552 -0.39501 D10 1.88054 0.00170 0.00000 0.08955 0.09019 1.97074 D11 -0.02007 0.00038 0.00000 0.01389 0.01374 -0.00634 D12 3.10497 -0.00012 0.00000 0.01587 0.01600 3.12097 D13 1.18756 0.00063 0.00000 0.02606 0.02469 1.21225 D14 -1.97059 0.00013 0.00000 0.02804 0.02695 -1.94363 D15 -0.78183 0.00008 0.00000 0.08470 0.08323 -0.69860 D16 -0.01347 -0.00058 0.00000 -0.01326 -0.01354 -0.02701 D17 2.71474 -0.00223 0.00000 -0.03261 -0.03235 2.68239 D18 -3.13386 0.00006 0.00000 -0.01586 -0.01650 3.13282 D19 -0.40565 -0.00159 0.00000 -0.03521 -0.03531 -0.44096 D20 0.03944 0.00050 0.00000 0.00736 0.00791 0.04735 D21 2.66857 -0.00100 0.00000 0.00499 0.00582 2.67439 D22 -2.65831 0.00202 0.00000 0.02978 0.02989 -2.62842 D23 -0.02918 0.00052 0.00000 0.02740 0.02780 -0.00138 D24 2.32827 0.00101 0.00000 -0.00008 -0.00109 2.32718 D25 -1.31410 -0.00088 0.00000 -0.02366 -0.02395 -1.33805 D26 -1.77778 -0.00065 0.00000 0.02059 0.02047 -1.75731 D27 -1.37773 -0.00124 0.00000 0.00923 0.00904 -1.36869 D28 1.92878 0.00096 0.00000 0.02154 0.02134 1.95012 D29 2.32883 0.00037 0.00000 0.01018 0.00991 2.33874 D30 -1.15929 -0.00043 0.00000 -0.01040 -0.00956 -1.16884 D31 0.82246 0.00010 0.00000 -0.00519 -0.00499 0.81747 D32 2.97047 -0.00015 0.00000 -0.01837 -0.01816 2.95231 D33 0.11581 0.00029 0.00000 -0.03127 -0.03006 0.08575 D34 -2.02446 0.00043 0.00000 0.00274 0.00264 -2.02182 D35 -1.50203 0.00166 0.00000 0.07786 0.07728 -1.42475 D36 0.54302 0.00150 0.00000 0.11962 0.11984 0.66286 D37 2.60974 0.00138 0.00000 0.09279 0.09236 2.70210 D38 0.32629 0.00112 0.00000 0.01364 0.01361 0.33989 D39 2.37133 0.00097 0.00000 0.05540 0.05617 2.42750 D40 -1.84513 0.00084 0.00000 0.02857 0.02869 -1.81644 D41 3.04310 0.00041 0.00000 0.04770 0.04786 3.09096 D42 -1.19504 0.00026 0.00000 0.08946 0.09043 -1.10462 D43 0.87168 0.00013 0.00000 0.06262 0.06294 0.93462 D44 1.65643 -0.00130 0.00000 -0.01610 -0.01644 1.63999 D45 -1.31545 -0.00070 0.00000 -0.00353 -0.00397 -1.31941 D46 -0.61427 -0.00053 0.00000 0.02818 0.02874 -0.58553 D47 2.69704 0.00006 0.00000 0.04075 0.04122 2.73826 D48 2.96579 0.00012 0.00000 -0.00461 -0.00462 2.96117 D49 -0.00608 0.00071 0.00000 0.00796 0.00785 0.00177 D50 0.36156 -0.00044 0.00000 -0.04077 -0.04159 0.31997 D51 2.50692 -0.00026 0.00000 -0.01852 -0.01933 2.48759 D52 -1.72939 0.00017 0.00000 -0.02206 -0.02290 -1.75229 D53 -1.74722 -0.00075 0.00000 -0.06382 -0.06284 -1.81005 D54 0.39814 -0.00057 0.00000 -0.04157 -0.04057 0.35757 D55 2.44502 -0.00014 0.00000 -0.04511 -0.04415 2.40087 D56 2.50676 -0.00061 0.00000 -0.05165 -0.05161 2.45516 D57 -1.63106 -0.00043 0.00000 -0.02940 -0.02935 -1.66041 D58 0.41582 0.00001 0.00000 -0.03294 -0.03292 0.38289 D59 -0.18132 -0.00214 0.00000 -0.12604 -0.12650 -0.30783 D60 -0.81955 -0.00121 0.00000 -0.13138 -0.12931 -0.94887 D61 1.94338 -0.00181 0.00000 -0.09261 -0.09313 1.85025 D62 1.30515 -0.00088 0.00000 -0.09795 -0.09594 1.20921 D63 -2.26231 -0.00171 0.00000 -0.10461 -0.10506 -2.36736 D64 -2.90054 -0.00078 0.00000 -0.10995 -0.10787 -3.00841 D65 -0.85308 0.00000 0.00000 0.04173 0.04222 -0.81086 D66 2.66354 0.00089 0.00000 0.04277 0.04293 2.70647 D67 -2.98710 -0.00072 0.00000 0.02060 0.02090 -2.96621 D68 0.52952 0.00017 0.00000 0.02163 0.02160 0.55112 D69 1.26835 -0.00062 0.00000 0.01905 0.01935 1.28769 D70 -1.49821 0.00027 0.00000 0.02008 0.02005 -1.47816 D71 2.25894 0.00153 0.00000 0.01041 0.01029 2.26923 D72 0.61102 0.00155 0.00000 0.00505 0.00482 0.61585 D73 -2.66296 0.00053 0.00000 -0.02387 -0.02445 -2.68741 D74 -1.27633 0.00069 0.00000 0.00972 0.00995 -1.26638 D75 -2.92425 0.00071 0.00000 0.00437 0.00448 -2.91977 D76 0.08496 -0.00031 0.00000 -0.02455 -0.02480 0.06016 D77 -1.08826 0.00055 0.00000 -0.02156 -0.02119 -1.10945 D78 1.88307 -0.00008 0.00000 -0.03317 -0.03263 1.85044 D79 0.12866 -0.00063 0.00000 -0.03253 -0.03315 0.09551 D80 3.09998 -0.00126 0.00000 -0.04414 -0.04459 3.05539 D81 -2.88140 0.00041 0.00000 -0.00414 -0.00447 -2.88586 D82 0.08993 -0.00022 0.00000 -0.01575 -0.01591 0.07402 Item Value Threshold Converged? Maximum Force 0.006476 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.138645 0.001800 NO RMS Displacement 0.031619 0.001200 NO Predicted change in Energy=-3.064078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595211 -1.825580 0.012117 2 8 0 -2.209493 -1.397538 1.204801 3 6 0 -2.550006 -0.032561 1.055250 4 6 0 -2.126130 0.430595 -0.288751 5 6 0 -1.499095 -0.662779 -0.920257 6 1 0 -2.634514 1.262907 -0.777925 7 1 0 -1.421127 -0.854825 -1.992026 8 8 0 -3.115868 0.479415 2.007312 9 8 0 -1.271603 -3.000509 -0.051196 10 6 0 0.566233 -0.312880 -0.771657 11 6 0 0.696231 -0.116434 0.703865 12 6 0 0.277251 1.275267 1.167523 13 6 0 -0.562176 1.972845 0.156066 14 6 0 -0.137438 1.949104 -1.170109 15 6 0 0.498807 0.790058 -1.629855 16 1 0 -0.250743 1.206532 2.154694 17 1 0 0.047968 -0.847913 1.262864 18 1 0 1.757359 -0.332944 1.001643 19 1 0 0.904245 -1.286459 -1.159699 20 1 0 -1.243312 2.753085 0.527748 21 1 0 -0.425007 2.741901 -1.874760 22 1 0 0.778719 0.693055 -2.688703 23 1 0 1.192512 1.910624 1.332083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408211 0.000000 3 C 2.283567 1.414736 0.000000 4 C 2.337246 2.362143 1.483415 0.000000 5 C 1.493541 2.358052 2.324697 1.409765 0.000000 6 H 3.353069 3.345118 2.246310 1.091096 2.240023 7 H 2.233665 3.337029 3.352070 2.247327 1.091627 8 O 3.406788 2.233494 1.220140 2.500774 3.534010 9 O 1.220323 2.242026 3.415736 3.543885 2.504397 10 C 2.752163 3.575965 3.623136 2.834567 2.100022 11 C 2.941157 3.214872 3.266277 3.041422 2.784910 12 C 3.802147 3.650914 3.117114 2.934355 3.357119 13 C 3.939024 3.895251 2.963385 2.241060 2.997132 14 C 4.215567 4.597133 3.834020 2.652840 2.956090 15 C 3.731292 4.489514 4.145087 2.969523 2.570190 16 H 3.948662 3.394138 2.833856 3.176409 3.808940 17 H 2.284784 2.324132 2.730819 2.961214 2.682106 18 H 3.800901 4.112243 4.318159 4.162883 3.795653 19 H 2.812664 3.911337 4.290700 3.590264 2.494464 20 H 4.621026 4.315041 3.121783 2.615339 3.718907 21 H 5.078539 5.459216 4.560506 3.278930 3.695482 22 H 4.390158 5.334732 5.062027 3.777142 3.186553 23 H 4.844887 4.746975 4.225996 3.978815 4.352032 6 7 8 9 10 6 H 0.000000 7 H 2.726012 0.000000 8 O 2.933105 4.543903 0.000000 9 O 4.534576 2.897092 4.443944 0.000000 10 C 3.567622 2.394286 4.680627 3.334675 0.000000 11 C 3.897710 3.506602 4.072605 3.572167 1.494207 12 C 3.501899 4.171873 3.584952 4.708129 2.523120 13 C 2.381373 3.653466 3.489812 5.027971 2.712658 14 C 2.619173 3.191461 4.596416 5.199709 2.402184 15 C 3.281322 2.554007 5.137252 4.471567 1.399115 16 H 3.779655 4.776429 2.959621 4.858734 3.396997 17 H 3.976945 3.571078 3.510820 2.846347 2.166594 18 H 5.000215 4.397407 5.041789 4.171209 2.136299 19 H 4.378109 2.507276 5.413832 2.983464 1.101220 20 H 2.420920 4.404304 3.296232 5.782718 3.789861 21 H 2.876177 3.733958 5.237371 6.084191 3.395744 22 H 3.952970 2.778599 6.104589 4.980229 2.175344 23 H 4.417895 5.052575 4.589818 5.666088 3.124406 11 12 13 14 15 11 C 0.000000 12 C 1.525567 0.000000 13 C 2.499752 1.488052 0.000000 14 C 2.910881 2.467903 1.392734 0.000000 15 C 2.511364 2.847777 2.390436 1.399844 0.000000 16 H 2.179886 1.121610 2.163040 3.408602 3.880475 17 H 1.125960 2.137651 3.090947 3.711743 3.354702 18 H 1.123183 2.191935 3.378152 3.676209 3.125679 19 H 2.210226 3.517317 3.808503 3.399130 2.167337 20 H 3.467994 2.214807 1.100395 2.179923 3.397603 21 H 4.009558 3.449589 2.175894 1.098979 2.173270 22 H 3.488781 3.932037 3.395375 2.173277 1.099509 23 H 2.179430 1.126260 2.113248 2.833940 3.241909 16 17 18 19 20 16 H 0.000000 17 H 2.259498 0.000000 18 H 2.780645 1.804285 0.000000 19 H 4.305136 2.606596 2.511652 0.000000 20 H 2.454378 3.895508 4.330379 4.876207 0.000000 21 H 4.315579 4.791153 4.742477 4.301849 2.538069 22 H 4.978147 4.303888 3.953361 2.504413 4.321793 23 H 1.804278 2.987356 2.337058 4.063670 2.699988 21 22 23 21 H 0.000000 22 H 2.511818 0.000000 23 H 3.686629 4.221424 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 -1.589310 -1.018116 -0.175234 2 8 0 -2.089686 0.216972 0.280000 3 6 0 -1.290686 1.243598 -0.275984 4 6 0 -0.229964 0.634522 -1.115280 5 6 0 -0.385911 -0.763509 -1.022389 6 1 0 0.210955 1.188151 -1.945686 7 1 0 -0.094964 -1.514238 -1.759550 8 8 0 -1.617469 2.383423 0.011683 9 8 0 -2.190548 -2.020358 0.175783 10 6 0 1.087199 -1.424150 0.320590 11 6 0 0.786084 -0.550694 1.494923 12 6 0 1.339311 0.863983 1.353559 13 6 0 1.664435 1.199006 -0.059364 14 6 0 2.377910 0.261915 -0.802681 15 6 0 2.121139 -1.092949 -0.561904 16 1 0 0.616329 1.602550 1.789248 17 1 0 -0.325539 -0.445861 1.640156 18 1 0 1.187034 -1.044665 2.420543 19 1 0 0.750436 -2.469686 0.398887 20 1 0 1.658695 2.265154 -0.331695 21 1 0 3.003826 0.566297 -1.653173 22 1 0 2.599356 -1.867011 -1.179202 23 1 0 2.294254 0.957376 1.943325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270550 0.8650591 0.6668212 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 469.8215221815 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005167 -0.000819 -0.002502 Ang= 0.66 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) = -0.459206890912E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.002174630 0.002076319 0.000575471 2 8 -0.001156474 -0.000780069 -0.000620598 3 6 0.000125613 -0.000977044 0.000416156 4 6 0.000676921 0.000221016 -0.000523414 5 6 -0.002110622 -0.002215936 0.001413611 6 1 -0.001356989 -0.000771693 -0.000489965 7 1 -0.002560912 0.001472044 -0.002145809 8 8 0.000426559 0.000282474 0.000497873 9 8 -0.000513609 0.001094667 0.000919477 10 6 0.003341934 0.003565373 0.000215354 11 6 -0.003137641 0.002751624 0.002173790 12 6 0.000861232 -0.003246693 -0.001834143 13 6 0.000955925 0.000001624 -0.001618327 14 6 0.000652057 -0.001855659 0.000026363 15 6 0.001003522 0.001374128 0.001821141 16 1 -0.001240235 -0.000482763 -0.000544550 17 1 0.004845338 -0.003280256 -0.000560496 18 1 -0.000044616 0.002253307 -0.000348396 19 1 0.001344514 -0.001358373 0.000438847 20 1 0.000217786 0.000264913 -0.000354008 21 1 0.000119418 0.000076541 0.000018649 22 1 -0.000258105 -0.000196100 0.000057319 23 1 -0.000016986 -0.000269444 0.000465656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845338 RMS 0.001543900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588853 RMS 0.000699222 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 --- -0.08267 0.00115 0.00731 0.00823 0.01052 Eigenvalues --- 0.01181 0.01465 0.01556 0.01685 0.01807 Eigenvalues --- 0.02048 0.02266 0.02517 0.02772 0.02927 Eigenvalues --- 0.03439 0.03650 0.03885 0.04278 0.04583 Eigenvalues --- 0.04975 0.05349 0.05797 0.06182 0.06840 Eigenvalues --- 0.07072 0.07953 0.08244 0.08434 0.09522 Eigenvalues --- 0.09998 0.10872 0.11885 0.12833 0.13371 Eigenvalues --- 0.13778 0.15231 0.16289 0.19084 0.23217 Eigenvalues --- 0.25587 0.27232 0.29273 0.29639 0.30571 Eigenvalues --- 0.31367 0.32581 0.33145 0.33696 0.34371 Eigenvalues --- 0.35000 0.35770 0.36459 0.37767 0.40191 Eigenvalues --- 0.41681 0.43804 0.47377 0.66535 0.70502 Eigenvalues --- 0.75284 1.18609 1.20019 Eigenvectors required to have negative eigenvalues: R13 D21 D72 D8 D22 1 -0.28165 -0.19943 0.18712 0.18612 0.18269 D38 D24 D4 D6 D17 1 0.18233 0.18217 0.17694 0.16719 -0.16219 RFO step: Lambda0=5.484215279D-05 Lambda=-3.83046559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.04620040 RMS(Int)= 0.00376247 Iteration 2 RMS(Cart)= 0.00402191 RMS(Int)= 0.00147179 Iteration 3 RMS(Cart)= 0.00002495 RMS(Int)= 0.00147160 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00147160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66113 -0.00153 0.00000 0.01403 0.01768 2.67881 R2 2.82238 -0.00051 0.00000 -0.00579 -0.00442 2.81797 R3 2.30608 -0.00124 0.00000 0.00011 0.00011 2.30619 R4 4.31762 0.00046 0.00000 0.05240 0.04847 4.36609 R5 2.67346 -0.00047 0.00000 -0.00791 -0.00869 2.66477 R6 4.39197 0.00134 0.00000 0.11852 0.11882 4.51080 R7 2.80325 0.00085 0.00000 0.00509 0.00446 2.80771 R8 2.30573 0.00031 0.00000 0.00020 0.00020 2.30593 R9 2.66407 -0.00131 0.00000 0.00370 0.00391 2.66799 R10 2.06187 -0.00007 0.00000 -0.00212 -0.00200 2.05987 R11 2.06288 0.00079 0.00000 0.00689 0.00708 2.06995 R12 4.94952 0.00152 0.00000 0.09013 0.08960 5.03912 R13 4.52455 0.00212 0.00000 0.07026 0.07122 4.59577 R14 4.73806 0.00243 0.00000 0.14241 0.14366 4.88172 R15 2.82364 -0.00032 0.00000 -0.00337 -0.00321 2.82043 R16 2.64394 -0.00144 0.00000 -0.00197 -0.00176 2.64218 R17 2.08100 0.00083 0.00000 0.01054 0.01044 2.09145 R18 2.88290 -0.00359 0.00000 -0.00201 -0.00171 2.88120 R19 2.12776 0.00025 0.00000 -0.01514 -0.01652 2.11124 R20 2.12251 -0.00057 0.00000 0.00092 0.00092 2.12343 R21 2.81201 0.00013 0.00000 0.00504 0.00498 2.81699 R22 2.11954 0.00013 0.00000 0.00153 0.00153 2.12107 R23 2.12832 -0.00010 0.00000 0.00179 0.00179 2.13011 R24 2.63189 -0.00194 0.00000 0.00317 0.00272 2.63461 R25 2.07944 -0.00007 0.00000 0.00141 0.00141 2.08086 R26 2.64532 -0.00237 0.00000 -0.01661 -0.01679 2.62853 R27 2.07677 0.00001 0.00000 0.00006 0.00006 2.07683 R28 2.07777 -0.00010 0.00000 0.00083 0.00083 2.07860 A1 1.89668 0.00094 0.00000 -0.00524 -0.00593 1.89076 A2 2.04011 -0.00098 0.00000 -0.00017 0.00077 2.04088 A3 2.34639 0.00005 0.00000 0.00541 0.00516 2.35154 A4 1.53310 0.00002 0.00000 0.03576 0.03434 1.56744 A5 1.82314 -0.00047 0.00000 -0.05761 -0.05749 1.76565 A6 1.88466 -0.00040 0.00000 0.00152 0.00082 1.88547 A7 1.57905 -0.00021 0.00000 0.05017 0.04963 1.62869 A8 1.90524 -0.00016 0.00000 0.00235 0.00338 1.90862 A9 2.01971 0.00005 0.00000 0.00245 0.00191 2.02162 A10 2.35812 0.00011 0.00000 -0.00465 -0.00518 2.35294 A11 1.86585 -0.00003 0.00000 -0.00459 -0.00414 1.86172 A12 2.10741 0.00061 0.00000 -0.00764 -0.00888 2.09853 A13 2.21184 -0.00049 0.00000 -0.01113 -0.01129 2.20055 A14 1.87083 -0.00035 0.00000 0.00595 0.00578 1.87661 A15 2.07207 0.00087 0.00000 0.03813 0.03937 2.11144 A16 2.22435 -0.00036 0.00000 -0.03491 -0.03593 2.18842 A17 1.39262 0.00017 0.00000 -0.04602 -0.04683 1.34579 A18 1.06904 0.00062 0.00000 0.00745 0.00687 1.07592 A19 1.33934 0.00041 0.00000 -0.01075 -0.01066 1.32867 A20 2.22094 -0.00095 0.00000 -0.01961 -0.02218 2.19876 A21 1.39569 0.00030 0.00000 -0.02742 -0.02583 1.36986 A22 2.10165 0.00043 0.00000 0.01561 0.01566 2.11730 A23 2.02361 -0.00013 0.00000 -0.01480 -0.01406 2.00955 A24 2.08931 -0.00012 0.00000 0.00348 0.00285 2.09216 A25 1.97813 -0.00067 0.00000 -0.02209 -0.02273 1.95540 A26 1.93345 0.00072 0.00000 0.00688 0.00171 1.93516 A27 1.89511 0.00005 0.00000 -0.00871 -0.00738 1.88772 A28 1.85838 0.00000 0.00000 0.04936 0.05371 1.91209 A29 1.93343 -0.00008 0.00000 -0.02775 -0.02995 1.90348 A30 1.86197 0.00003 0.00000 0.00451 0.00552 1.86749 A31 1.95627 0.00051 0.00000 0.02409 0.02379 1.98006 A32 1.91865 -0.00021 0.00000 0.00537 0.00651 1.92515 A33 1.91330 -0.00021 0.00000 -0.00721 -0.00831 1.90500 A34 1.94059 -0.00022 0.00000 -0.01522 -0.01606 1.92453 A35 1.86846 -0.00023 0.00000 0.00479 0.00561 1.87407 A36 1.86348 0.00036 0.00000 -0.01380 -0.01386 1.84963 A37 2.05693 0.00011 0.00000 0.00593 0.00639 2.06332 A38 2.03979 0.00032 0.00000 -0.00154 -0.00216 2.03763 A39 2.12056 -0.00039 0.00000 -0.01281 -0.01254 2.10802 A40 1.12756 -0.00067 0.00000 -0.03899 -0.04103 1.08653 A41 1.83960 0.00062 0.00000 0.02112 0.02137 1.86097 A42 1.60634 0.00009 0.00000 0.01861 0.01916 1.62550 A43 2.05495 -0.00019 0.00000 -0.00800 -0.00846 2.04648 A44 2.11583 0.00017 0.00000 0.00130 0.00185 2.11768 A45 2.10093 0.00002 0.00000 0.00732 0.00708 2.10801 A46 2.06367 0.00011 0.00000 0.00732 0.00753 2.07120 A47 2.10469 -0.00013 0.00000 -0.00599 -0.00610 2.09859 A48 2.10022 -0.00003 0.00000 -0.00091 -0.00101 2.09922 A49 2.00454 0.00020 0.00000 -0.02986 -0.03219 1.97235 A50 2.34683 -0.00004 0.00000 -0.10949 -0.11223 2.23460 D1 0.03574 -0.00004 0.00000 -0.00354 -0.00245 0.03329 D2 -3.10210 -0.00016 0.00000 -0.00368 -0.00389 -3.10599 D3 -0.05291 -0.00013 0.00000 0.00088 -0.00043 -0.05334 D4 -2.73272 -0.00027 0.00000 -0.00435 -0.00622 -2.73894 D5 3.08401 0.00002 0.00000 0.00102 0.00135 3.08536 D6 0.40420 -0.00012 0.00000 -0.00420 -0.00444 0.39975 D7 -1.31009 -0.00063 0.00000 -0.04329 -0.04435 -1.35444 D8 2.29329 -0.00076 0.00000 -0.04852 -0.05014 2.24314 D9 -0.39501 0.00092 0.00000 0.12999 0.13251 -0.26249 D10 1.97074 0.00088 0.00000 0.13544 0.13666 2.10740 D11 -0.00634 0.00018 0.00000 0.00476 0.00428 -0.00206 D12 3.12097 0.00027 0.00000 0.01343 0.01373 3.13470 D13 1.21225 0.00007 0.00000 0.00195 -0.00099 1.21126 D14 -1.94363 0.00016 0.00000 0.01062 0.00846 -1.93517 D15 -0.69860 0.00007 0.00000 0.13507 0.13104 -0.56755 D16 -0.02701 -0.00025 0.00000 -0.00408 -0.00444 -0.03145 D17 2.68239 -0.00023 0.00000 -0.05492 -0.05416 2.62824 D18 3.13282 -0.00037 0.00000 -0.01525 -0.01654 3.11628 D19 -0.44096 -0.00034 0.00000 -0.06609 -0.06626 -0.50722 D20 0.04735 0.00020 0.00000 0.00207 0.00307 0.05042 D21 2.67439 0.00078 0.00000 0.03494 0.03613 2.71052 D22 -2.62842 -0.00020 0.00000 0.05559 0.05561 -2.57281 D23 -0.00138 0.00038 0.00000 0.08845 0.08867 0.08729 D24 2.32718 0.00002 0.00000 0.02541 0.02277 2.34994 D25 -1.33805 0.00026 0.00000 -0.03424 -0.03523 -1.37327 D26 -1.75731 -0.00053 0.00000 0.01086 0.01072 -1.74659 D27 -1.36869 -0.00050 0.00000 0.01243 0.01128 -1.35741 D28 1.95012 -0.00081 0.00000 -0.01396 -0.01402 1.93610 D29 2.33874 -0.00079 0.00000 -0.01239 -0.01346 2.32528 D30 -1.16884 0.00065 0.00000 0.02497 0.02701 -1.14183 D31 0.81747 0.00013 0.00000 0.00412 0.00447 0.82194 D32 2.95231 0.00032 0.00000 0.02293 0.02426 2.97657 D33 0.08575 -0.00011 0.00000 -0.04063 -0.03856 0.04719 D34 -2.02182 -0.00065 0.00000 -0.03440 -0.03412 -2.05593 D35 -1.42475 -0.00011 0.00000 0.08151 0.08092 -1.34383 D36 0.66286 -0.00006 0.00000 0.13478 0.13552 0.79838 D37 2.70210 0.00042 0.00000 0.13897 0.13877 2.84087 D38 0.33989 0.00000 0.00000 0.04066 0.04062 0.38052 D39 2.42750 0.00005 0.00000 0.09392 0.09523 2.52273 D40 -1.81644 0.00053 0.00000 0.09812 0.09847 -1.71797 D41 3.09096 0.00044 0.00000 0.05279 0.05320 -3.13903 D42 -1.10462 0.00049 0.00000 0.10606 0.10780 -0.99681 D43 0.93462 0.00096 0.00000 0.11025 0.11105 1.04567 D44 1.63999 -0.00090 0.00000 -0.03638 -0.03758 1.60241 D45 -1.31941 -0.00055 0.00000 -0.03892 -0.04018 -1.35959 D46 -0.58553 -0.00006 0.00000 -0.00018 0.00101 -0.58451 D47 2.73826 0.00029 0.00000 -0.00272 -0.00159 2.73667 D48 2.96117 -0.00052 0.00000 -0.00888 -0.00862 2.95256 D49 0.00177 -0.00016 0.00000 -0.01142 -0.01122 -0.00945 D50 0.31997 -0.00028 0.00000 -0.05845 -0.05979 0.26018 D51 2.48759 -0.00036 0.00000 -0.05699 -0.05851 2.42909 D52 -1.75229 -0.00017 0.00000 -0.07485 -0.07640 -1.82869 D53 -1.81005 -0.00077 0.00000 -0.08766 -0.08500 -1.89506 D54 0.35757 -0.00084 0.00000 -0.08620 -0.08372 0.27385 D55 2.40087 -0.00065 0.00000 -0.10406 -0.10161 2.29926 D56 2.45516 -0.00076 0.00000 -0.10663 -0.10569 2.34947 D57 -1.66041 -0.00083 0.00000 -0.10517 -0.10440 -1.76481 D58 0.38289 -0.00064 0.00000 -0.12303 -0.12230 0.26060 D59 -0.30783 -0.00098 0.00000 -0.15355 -0.15497 -0.46280 D60 -0.94887 -0.00045 0.00000 -0.16787 -0.16307 -1.11194 D61 1.85025 -0.00138 0.00000 -0.14433 -0.14593 1.70432 D62 1.20921 -0.00084 0.00000 -0.15864 -0.15403 1.05518 D63 -2.36736 -0.00145 0.00000 -0.14949 -0.15030 -2.51766 D64 -3.00841 -0.00092 0.00000 -0.16381 -0.15839 3.11639 D65 -0.81086 0.00019 0.00000 0.04110 0.04309 -0.76777 D66 2.70647 0.00017 0.00000 0.06694 0.06795 2.77442 D67 -2.96621 0.00025 0.00000 0.02774 0.02919 -2.93701 D68 0.55112 0.00024 0.00000 0.05358 0.05405 0.60518 D69 1.28769 0.00007 0.00000 0.04959 0.05095 1.33864 D70 -1.47816 0.00006 0.00000 0.07543 0.07581 -1.40235 D71 2.26923 0.00011 0.00000 0.00554 0.00572 2.27495 D72 0.61585 -0.00039 0.00000 -0.00443 -0.00450 0.61134 D73 -2.68741 -0.00037 0.00000 0.00055 -0.00059 -2.68800 D74 -1.26638 0.00029 0.00000 -0.01875 -0.01761 -1.28399 D75 -2.91977 -0.00021 0.00000 -0.02872 -0.02783 -2.94760 D76 0.06016 -0.00019 0.00000 -0.02375 -0.02392 0.03624 D77 -1.10945 0.00040 0.00000 0.00870 0.00998 -1.09946 D78 1.85044 0.00003 0.00000 0.01069 0.01204 1.86248 D79 0.09551 -0.00010 0.00000 -0.02659 -0.02777 0.06774 D80 3.05539 -0.00046 0.00000 -0.02460 -0.02572 3.02968 D81 -2.88586 -0.00013 0.00000 -0.03095 -0.03117 -2.91703 D82 0.07402 -0.00050 0.00000 -0.02896 -0.02911 0.04491 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.223046 0.001800 NO RMS Displacement 0.048335 0.001200 NO Predicted change in Energy=-2.827211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602797 -1.804058 0.020146 2 8 0 -2.194679 -1.362047 1.230019 3 6 0 -2.521834 0.001723 1.083106 4 6 0 -2.123815 0.460303 -0.272924 5 6 0 -1.517359 -0.643049 -0.911759 6 1 0 -2.672611 1.264205 -0.763580 7 1 0 -1.454571 -0.793034 -1.994996 8 8 0 -3.051331 0.528397 2.048114 9 8 0 -1.289408 -2.981772 -0.043961 10 6 0 0.593997 -0.315435 -0.774432 11 6 0 0.713718 -0.139176 0.702787 12 6 0 0.217190 1.228682 1.157784 13 6 0 -0.588204 1.940977 0.125254 14 6 0 -0.127216 1.934587 -1.190485 15 6 0 0.518166 0.784904 -1.633742 16 1 0 -0.368774 1.133239 2.110341 17 1 0 0.154596 -0.939580 1.245851 18 1 0 1.796759 -0.247879 0.981797 19 1 0 0.938451 -1.293740 -1.160640 20 1 0 -1.260635 2.736238 0.482902 21 1 0 -0.393347 2.736568 -1.893209 22 1 0 0.808041 0.683918 -2.689988 23 1 0 1.103263 1.880999 1.402643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417565 0.000000 3 C 2.288091 1.410136 0.000000 4 C 2.341939 2.363222 1.485777 0.000000 5 C 1.491204 2.358588 2.324691 1.411837 0.000000 6 H 3.342599 3.331675 2.242062 1.090036 2.234767 7 H 2.259411 3.357418 3.353416 2.232547 1.095372 8 O 3.413394 2.230900 1.220244 2.500429 3.533583 9 O 1.220381 2.250788 3.419121 3.549160 2.504927 10 C 2.770064 3.590256 3.641352 2.870502 2.141031 11 C 2.933269 3.198774 3.260873 3.059899 2.799705 12 C 3.715384 3.540368 3.002208 2.849147 3.285581 13 C 3.881460 3.835523 2.901226 2.170033 2.935287 14 C 4.197670 4.582689 3.826144 2.646099 2.941835 15 C 3.733169 4.491108 4.151655 2.989524 2.589145 16 H 3.810438 3.214863 2.640304 3.035287 3.688839 17 H 2.310433 2.387011 2.841798 3.075306 2.745659 18 H 3.860498 4.151452 4.326986 4.176930 3.837328 19 H 2.848266 3.941627 4.322753 3.638981 2.552713 20 H 4.576626 4.269258 3.070576 2.548771 3.664774 21 H 5.073557 5.458754 4.568182 3.286522 3.694381 22 H 4.398522 5.344975 5.078356 3.806308 3.214098 23 H 4.776368 4.628559 4.095742 3.903836 4.312184 6 7 8 9 10 6 H 0.000000 7 H 2.689282 0.000000 8 O 2.930950 4.543409 0.000000 9 O 4.523209 2.936731 4.449993 0.000000 10 C 3.628514 2.431976 4.686923 3.345169 0.000000 11 C 3.948029 3.522363 4.053536 3.556754 1.492507 12 C 3.470425 4.101480 3.459236 4.630545 2.501948 13 C 2.364909 3.566632 3.429252 4.975316 2.701561 14 C 2.666589 3.138316 4.584359 5.180328 2.399135 15 C 3.341851 2.551878 5.134508 4.470187 1.398181 16 H 3.685680 4.662968 2.750603 4.735176 3.368605 17 H 4.109450 3.621323 3.616152 2.814127 2.159670 18 H 5.030706 4.441805 5.024302 4.248621 2.129681 19 H 4.443029 2.583295 5.434580 3.009947 1.106745 20 H 2.390454 4.316636 3.245157 5.742303 3.785930 21 H 2.939210 3.687091 5.241653 6.076352 3.397239 22 H 4.020289 2.789949 6.112983 4.983777 2.171146 23 H 4.396609 5.023635 4.416652 5.609284 3.134219 11 12 13 14 15 11 C 0.000000 12 C 1.524663 0.000000 13 C 2.521028 1.490685 0.000000 14 C 2.931236 2.476143 1.394174 0.000000 15 C 2.520225 2.842559 2.377946 1.390959 0.000000 16 H 2.184499 1.122420 2.154335 3.405284 3.863439 17 H 1.117221 2.170952 3.178852 3.778358 3.376105 18 H 1.123673 2.169387 3.348552 3.630929 3.089091 19 H 2.203607 3.501131 3.800999 3.399799 2.172838 20 H 3.494914 2.216339 1.101143 2.174283 3.384084 21 H 4.029230 3.457606 2.178332 1.099009 2.169602 22 H 3.492464 3.930804 3.384566 2.165038 1.099946 23 H 2.173166 1.127208 2.120467 2.870760 3.280761 16 17 18 19 20 16 H 0.000000 17 H 2.306044 0.000000 18 H 2.805464 1.801353 0.000000 19 H 4.277661 2.555593 2.533881 0.000000 20 H 2.452260 4.012058 4.301338 4.876262 0.000000 21 H 4.312735 4.864978 4.687126 4.307404 2.529445 22 H 4.962856 4.307385 3.915075 2.503406 4.307978 23 H 1.796350 2.979969 2.278194 4.083693 2.676821 21 22 23 21 H 0.000000 22 H 2.508299 0.000000 23 H 3.719473 4.274317 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 -1.551271 -1.051340 -0.205960 2 8 0 -2.081119 0.176144 0.265247 3 6 0 -1.300662 1.222114 -0.268903 4 6 0 -0.222837 0.649180 -1.116000 5 6 0 -0.351939 -0.754740 -1.041017 6 1 0 0.168633 1.213568 -1.962403 7 1 0 -0.002170 -1.465232 -1.797789 8 8 0 -1.640549 2.351789 0.043034 9 8 0 -2.133198 -2.069989 0.130262 10 6 0 1.138834 -1.409665 0.349193 11 6 0 0.770962 -0.554532 1.515809 12 6 0 1.219006 0.890850 1.329469 13 6 0 1.594102 1.219192 -0.075393 14 6 0 2.379202 0.306574 -0.778576 15 6 0 2.168363 -1.044444 -0.523502 16 1 0 0.424772 1.594944 1.694533 17 1 0 -0.330709 -0.583832 1.699235 18 1 0 1.267682 -0.977665 2.430614 19 1 0 0.834879 -2.470806 0.429672 20 1 0 1.579211 2.283769 -0.356410 21 1 0 3.026865 0.628296 -1.606131 22 1 0 2.683191 -1.809056 -1.123670 23 1 0 2.124014 1.083335 1.973293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262947 0.8777080 0.6732341 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 470.6388294556 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.002376 0.006217 -0.012210 Ang= -1.59 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) = -0.480249614621E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.004091499 0.005439897 0.001873457 2 8 0.002217195 -0.004346522 -0.005429781 3 6 0.000164362 -0.001015273 0.000721833 4 6 0.002014133 0.001127736 0.001230319 5 6 0.003347455 -0.002798279 -0.001994769 6 1 -0.002301257 0.000491607 -0.001511428 7 1 -0.001743488 -0.001379394 0.001800482 8 8 -0.000373088 0.000610993 0.001011674 9 8 -0.001169859 0.002802787 0.001940133 10 6 -0.000684693 -0.005660996 -0.000814699 11 6 0.001348159 0.010397874 -0.004794337 12 6 -0.000643726 0.000218976 0.003332864 13 6 -0.002201751 -0.002148697 0.003916987 14 6 0.000491708 0.001807088 -0.001225085 15 6 0.003674415 -0.002637123 -0.002640875 16 1 -0.001464099 -0.001558705 -0.000309166 17 1 0.000805016 -0.003386501 0.002236063 18 1 0.000582115 -0.000375651 0.000119024 19 1 -0.000851320 0.002010891 0.000411100 20 1 0.000748367 0.000530193 0.000703295 21 1 0.000203653 0.000237811 0.000198381 22 1 0.000254418 -0.000314346 -0.000130904 23 1 -0.000326216 -0.000054366 -0.000644566 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397874 RMS 0.002494659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278901 RMS 0.001162002 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08257 0.00120 0.00742 0.00770 0.01051 Eigenvalues --- 0.01167 0.01486 0.01550 0.01681 0.01803 Eigenvalues --- 0.02049 0.02265 0.02503 0.02795 0.02961 Eigenvalues --- 0.03459 0.03648 0.03849 0.04256 0.04550 Eigenvalues --- 0.04981 0.05338 0.05775 0.06147 0.06833 Eigenvalues --- 0.07036 0.07926 0.08256 0.08403 0.09472 Eigenvalues --- 0.09983 0.10880 0.11795 0.12800 0.13236 Eigenvalues --- 0.13746 0.15217 0.16223 0.18959 0.22959 Eigenvalues --- 0.25548 0.27179 0.29154 0.29577 0.30569 Eigenvalues --- 0.31271 0.32529 0.33110 0.33602 0.34282 Eigenvalues --- 0.34925 0.35761 0.36455 0.37703 0.40130 Eigenvalues --- 0.41623 0.43770 0.47373 0.66440 0.70476 Eigenvalues --- 0.75279 1.18623 1.20016 Eigenvectors required to have negative eigenvalues: R13 D21 D72 D38 D8 1 0.27760 0.19289 -0.18590 -0.18505 -0.18367 D22 D24 D4 D6 D39 1 -0.18323 -0.18069 -0.17989 -0.16899 -0.16476 RFO step: Lambda0=4.005635562D-05 Lambda=-3.64728983D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.04457486 RMS(Int)= 0.00197950 Iteration 2 RMS(Cart)= 0.00219366 RMS(Int)= 0.00072672 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00072671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67881 -0.00528 0.00000 -0.02560 -0.02512 2.65369 R2 2.81797 -0.00277 0.00000 -0.01754 -0.01699 2.80098 R3 2.30619 -0.00311 0.00000 0.00065 0.00065 2.30684 R4 4.36609 -0.00015 0.00000 0.09451 0.09382 4.45991 R5 2.66477 -0.00015 0.00000 0.00261 0.00237 2.66715 R6 4.51080 -0.00022 0.00000 0.10416 0.10426 4.61505 R7 2.80771 0.00108 0.00000 0.01293 0.01293 2.82064 R8 2.30593 0.00123 0.00000 0.00019 0.00019 2.30612 R9 2.66799 0.00100 0.00000 -0.00161 -0.00106 2.66692 R10 2.05987 0.00131 0.00000 0.00577 0.00621 2.06608 R11 2.06995 -0.00132 0.00000 -0.01420 -0.01351 2.05644 R12 5.03912 0.00039 0.00000 0.08056 0.08025 5.11937 R13 4.59577 0.00054 0.00000 0.13516 0.13494 4.73071 R14 4.88172 0.00001 0.00000 0.12888 0.12987 5.01159 R15 2.82043 0.00032 0.00000 -0.00625 -0.00669 2.81374 R16 2.64218 -0.00027 0.00000 -0.00964 -0.00992 2.63226 R17 2.09145 -0.00191 0.00000 -0.01663 -0.01704 2.07440 R18 2.88120 -0.00159 0.00000 -0.01432 -0.01435 2.86685 R19 2.11124 0.00275 0.00000 0.02418 0.02358 2.13482 R20 2.12343 0.00063 0.00000 0.00531 0.00531 2.12875 R21 2.81699 -0.00140 0.00000 -0.00512 -0.00543 2.81156 R22 2.12107 0.00063 0.00000 0.00127 0.00127 2.12234 R23 2.13011 -0.00043 0.00000 -0.00097 -0.00097 2.12915 R24 2.63461 0.00480 0.00000 0.00644 0.00649 2.64110 R25 2.08086 0.00015 0.00000 0.00110 0.00110 2.08196 R26 2.62853 0.00428 0.00000 0.02071 0.02043 2.64896 R27 2.07683 0.00000 0.00000 0.00055 0.00055 2.07738 R28 2.07860 0.00022 0.00000 -0.00065 -0.00065 2.07795 A1 1.89076 0.00294 0.00000 0.01844 0.01861 1.90937 A2 2.04088 -0.00262 0.00000 -0.02137 -0.02138 2.01951 A3 2.35154 -0.00032 0.00000 0.00295 0.00275 2.35429 A4 1.56744 0.00042 0.00000 0.02920 0.02818 1.59562 A5 1.76565 -0.00061 0.00000 -0.04492 -0.04456 1.72108 A6 1.88547 -0.00034 0.00000 -0.00574 -0.00591 1.87956 A7 1.62869 -0.00046 0.00000 0.01785 0.01753 1.64622 A8 1.90862 -0.00058 0.00000 -0.00342 -0.00315 1.90546 A9 2.02162 0.00034 0.00000 0.00435 0.00422 2.02584 A10 2.35294 0.00024 0.00000 -0.00093 -0.00106 2.35188 A11 1.86172 -0.00065 0.00000 -0.00395 -0.00398 1.85774 A12 2.09853 -0.00005 0.00000 -0.00816 -0.00855 2.08998 A13 2.20055 0.00037 0.00000 -0.00318 -0.00306 2.19749 A14 1.87661 -0.00136 0.00000 -0.00512 -0.00541 1.87120 A15 2.11144 -0.00038 0.00000 -0.02288 -0.02219 2.08925 A16 2.18842 0.00141 0.00000 0.02518 0.02487 2.21329 A17 1.34579 -0.00060 0.00000 -0.04888 -0.04919 1.29660 A18 1.07592 0.00042 0.00000 -0.00976 -0.00967 1.06625 A19 1.32867 0.00052 0.00000 -0.01416 -0.01371 1.31496 A20 2.19876 -0.00073 0.00000 -0.01457 -0.01722 2.18154 A21 1.36986 0.00134 0.00000 -0.00627 -0.00573 1.36413 A22 2.11730 -0.00125 0.00000 -0.02647 -0.02672 2.09059 A23 2.00955 0.00079 0.00000 0.01894 0.01976 2.02931 A24 2.09216 0.00020 0.00000 0.01534 0.01484 2.10700 A25 1.95540 0.00332 0.00000 0.05300 0.05202 2.00743 A26 1.93516 -0.00113 0.00000 -0.03327 -0.03565 1.89951 A27 1.88772 -0.00078 0.00000 -0.00014 0.00037 1.88809 A28 1.91209 -0.00215 0.00000 -0.00798 -0.00571 1.90637 A29 1.90348 0.00022 0.00000 0.00409 0.00321 1.90669 A30 1.86749 0.00044 0.00000 -0.01831 -0.01831 1.84918 A31 1.98006 -0.00094 0.00000 -0.01455 -0.01673 1.96333 A32 1.92515 -0.00010 0.00000 0.00814 0.00844 1.93359 A33 1.90500 0.00001 0.00000 -0.00484 -0.00409 1.90090 A34 1.92453 0.00047 0.00000 0.01338 0.01417 1.93871 A35 1.87407 -0.00002 0.00000 -0.00919 -0.00878 1.86529 A36 1.84963 0.00068 0.00000 0.00784 0.00760 1.85723 A37 2.06332 -0.00068 0.00000 0.00778 0.00703 2.07035 A38 2.03763 -0.00076 0.00000 -0.01208 -0.01129 2.02634 A39 2.10802 0.00124 0.00000 0.00162 0.00164 2.10966 A40 1.08653 -0.00013 0.00000 -0.02123 -0.02183 1.06470 A41 1.86097 0.00052 0.00000 0.01444 0.01491 1.87588 A42 1.62550 -0.00040 0.00000 -0.00489 -0.00446 1.62103 A43 2.04648 0.00040 0.00000 0.02285 0.02248 2.06896 A44 2.11768 -0.00008 0.00000 -0.01202 -0.01186 2.10583 A45 2.10801 -0.00034 0.00000 -0.01316 -0.01303 2.09498 A46 2.07120 -0.00151 0.00000 -0.01119 -0.01167 2.05953 A47 2.09859 0.00047 0.00000 0.01146 0.01168 2.11027 A48 2.09922 0.00104 0.00000 0.00001 0.00031 2.09953 A49 1.97235 0.00000 0.00000 -0.03008 -0.03297 1.93938 A50 2.23460 0.00013 0.00000 -0.07576 -0.07740 2.15721 D1 0.03329 -0.00005 0.00000 -0.00722 -0.00703 0.02626 D2 -3.10599 0.00000 0.00000 -0.01539 -0.01545 -3.12145 D3 -0.05334 0.00004 0.00000 0.00491 0.00466 -0.04868 D4 -2.73894 0.00034 0.00000 0.00258 0.00215 -2.73679 D5 3.08536 -0.00002 0.00000 0.01512 0.01533 3.10069 D6 0.39975 0.00027 0.00000 0.01279 0.01282 0.41258 D7 -1.35444 -0.00056 0.00000 -0.01849 -0.01888 -1.37331 D8 2.24314 -0.00027 0.00000 -0.02081 -0.02138 2.22176 D9 -0.26249 0.00209 0.00000 0.09368 0.09477 -0.16773 D10 2.10740 0.00176 0.00000 0.09601 0.09628 2.20368 D11 -0.00206 0.00010 0.00000 0.00698 0.00687 0.00481 D12 3.13470 -0.00008 0.00000 0.00811 0.00831 -3.14017 D13 1.21126 0.00052 0.00000 0.01953 0.01846 1.22972 D14 -1.93517 0.00034 0.00000 0.02066 0.01990 -1.91527 D15 -0.56755 -0.00142 0.00000 0.05286 0.05222 -0.51533 D16 -0.03145 -0.00002 0.00000 -0.00352 -0.00361 -0.03506 D17 2.62824 -0.00052 0.00000 -0.03180 -0.03137 2.59687 D18 3.11628 0.00021 0.00000 -0.00497 -0.00545 3.11082 D19 -0.50722 -0.00030 0.00000 -0.03325 -0.03321 -0.54043 D20 0.05042 -0.00009 0.00000 -0.00132 -0.00108 0.04934 D21 2.71052 -0.00105 0.00000 -0.01537 -0.01489 2.69563 D22 -2.57281 0.00062 0.00000 0.03091 0.03089 -2.54192 D23 0.08729 -0.00033 0.00000 0.01686 0.01708 0.10437 D24 2.34994 -0.00004 0.00000 -0.00293 -0.00394 2.34600 D25 -1.37327 -0.00098 0.00000 -0.03774 -0.03825 -1.41152 D26 -1.74659 -0.00100 0.00000 0.01779 0.01786 -1.72873 D27 -1.35741 -0.00171 0.00000 0.00190 0.00196 -1.35545 D28 1.93610 0.00022 0.00000 0.02665 0.02679 1.96289 D29 2.32528 -0.00049 0.00000 0.01077 0.01088 2.33616 D30 -1.14183 0.00062 0.00000 -0.00255 -0.00176 -1.14360 D31 0.82194 0.00083 0.00000 0.01471 0.01481 0.83675 D32 2.97657 0.00044 0.00000 0.00241 0.00289 2.97945 D33 0.04719 0.00033 0.00000 -0.01039 -0.00950 0.03769 D34 -2.05593 0.00106 0.00000 0.03003 0.03045 -2.02548 D35 -1.34383 0.00178 0.00000 0.11214 0.11241 -1.23142 D36 0.79838 0.00055 0.00000 0.11547 0.11516 0.91355 D37 2.84087 -0.00003 0.00000 0.07452 0.07429 2.91516 D38 0.38052 0.00213 0.00000 0.07061 0.07112 0.45163 D39 2.52273 0.00090 0.00000 0.07394 0.07387 2.59660 D40 -1.71797 0.00033 0.00000 0.03299 0.03299 -1.68498 D41 -3.13903 0.00144 0.00000 0.09660 0.09767 -3.04136 D42 -0.99681 0.00021 0.00000 0.09993 0.10042 -0.89639 D43 1.04567 -0.00036 0.00000 0.05899 0.05955 1.10522 D44 1.60241 -0.00054 0.00000 -0.00742 -0.00790 1.59451 D45 -1.35959 -0.00065 0.00000 -0.00913 -0.00989 -1.36949 D46 -0.58451 -0.00025 0.00000 0.01840 0.01970 -0.56481 D47 2.73667 -0.00036 0.00000 0.01669 0.01771 2.75438 D48 2.95256 0.00036 0.00000 -0.00896 -0.00852 2.94403 D49 -0.00945 0.00025 0.00000 -0.01067 -0.01051 -0.01996 D50 0.26018 -0.00101 0.00000 -0.10848 -0.10955 0.15064 D51 2.42909 -0.00116 0.00000 -0.09532 -0.09684 2.33225 D52 -1.82869 -0.00039 0.00000 -0.08404 -0.08523 -1.91392 D53 -1.89506 -0.00031 0.00000 -0.09683 -0.09559 -1.99065 D54 0.27385 -0.00047 0.00000 -0.08366 -0.08289 0.19096 D55 2.29926 0.00031 0.00000 -0.07239 -0.07128 2.22797 D56 2.34947 0.00026 0.00000 -0.07262 -0.07225 2.27722 D57 -1.76481 0.00010 0.00000 -0.05946 -0.05955 -1.82436 D58 0.26060 0.00088 0.00000 -0.04818 -0.04794 0.21266 D59 -0.46280 -0.00202 0.00000 -0.12619 -0.12450 -0.58729 D60 -1.11194 -0.00038 0.00000 -0.10232 -0.10030 -1.21224 D61 1.70432 -0.00008 0.00000 -0.08725 -0.08707 1.61724 D62 1.05518 0.00156 0.00000 -0.06338 -0.06288 0.99230 D63 -2.51766 -0.00073 0.00000 -0.09702 -0.09640 -2.61406 D64 3.11639 0.00091 0.00000 -0.07316 -0.07220 3.04418 D65 -0.76777 0.00065 0.00000 0.08974 0.08907 -0.67871 D66 2.77442 0.00087 0.00000 0.09629 0.09538 2.86980 D67 -2.93701 0.00111 0.00000 0.07942 0.07950 -2.85751 D68 0.60518 0.00133 0.00000 0.08597 0.08581 0.69099 D69 1.33864 0.00007 0.00000 0.06829 0.06805 1.40669 D70 -1.40235 0.00029 0.00000 0.07484 0.07436 -1.32799 D71 2.27495 0.00122 0.00000 0.00289 0.00191 2.27686 D72 0.61134 0.00083 0.00000 0.00615 0.00513 0.61647 D73 -2.68800 0.00064 0.00000 -0.01157 -0.01237 -2.70037 D74 -1.28399 0.00050 0.00000 -0.00709 -0.00768 -1.29168 D75 -2.94760 0.00011 0.00000 -0.00383 -0.00446 -2.95207 D76 0.03624 -0.00008 0.00000 -0.02155 -0.02196 0.01428 D77 -1.09946 -0.00042 0.00000 -0.02805 -0.02778 -1.12725 D78 1.86248 -0.00037 0.00000 -0.02513 -0.02459 1.83789 D79 0.06774 -0.00030 0.00000 -0.04340 -0.04364 0.02410 D80 3.02968 -0.00025 0.00000 -0.04048 -0.04045 2.98923 D81 -2.91703 -0.00013 0.00000 -0.02586 -0.02634 -2.94337 D82 0.04491 -0.00008 0.00000 -0.02294 -0.02314 0.02176 Item Value Threshold Converged? Maximum Force 0.005279 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.191730 0.001800 NO RMS Displacement 0.044994 0.001200 NO Predicted change in Energy=-2.386333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616007 -1.768740 0.013409 2 8 0 -2.169023 -1.338167 1.230272 3 6 0 -2.488023 0.030140 1.096096 4 6 0 -2.123910 0.486003 -0.277775 5 6 0 -1.544649 -0.625204 -0.926906 6 1 0 -2.704317 1.278350 -0.758047 7 1 0 -1.511293 -0.809762 -1.998846 8 8 0 -2.981908 0.564302 2.075886 9 8 0 -1.304928 -2.947999 -0.039065 10 6 0 0.626284 -0.334750 -0.785564 11 6 0 0.743459 -0.109238 0.681557 12 6 0 0.162452 1.201439 1.177602 13 6 0 -0.598966 1.922189 0.121972 14 6 0 -0.105097 1.911112 -1.185422 15 6 0 0.539002 0.755337 -1.648319 16 1 0 -0.470233 1.036703 2.090789 17 1 0 0.244619 -0.965971 1.223209 18 1 0 1.834022 -0.160598 0.959049 19 1 0 0.950793 -1.316692 -1.153651 20 1 0 -1.261888 2.730800 0.469079 21 1 0 -0.359404 2.717886 -1.887494 22 1 0 0.810737 0.659025 -2.709456 23 1 0 1.005877 1.878804 1.492652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404271 0.000000 3 C 2.273454 1.411392 0.000000 4 C 2.329510 2.367242 1.492619 0.000000 5 C 1.482213 2.356179 2.326364 1.411275 0.000000 6 H 3.326307 3.329582 2.245587 1.093320 2.235367 7 H 2.231540 3.337518 3.352328 2.239730 1.088222 8 O 3.400380 2.235002 1.220344 2.506394 3.535167 9 O 1.220728 2.224733 3.399650 3.538373 2.498220 10 C 2.778948 3.589454 3.656870 2.914628 2.194833 11 C 2.960988 3.208412 3.260942 3.081628 2.844084 12 C 3.652427 3.447919 2.898896 2.803109 3.267992 13 C 3.830028 3.784618 2.845576 2.132577 2.912675 14 C 4.154679 4.544578 3.797594 2.632559 2.927805 15 C 3.711653 4.472409 4.149772 3.006997 2.601525 16 H 3.674074 3.044074 2.464561 2.940750 3.608711 17 H 2.360081 2.442181 2.911310 3.157706 2.817906 18 H 3.922124 4.181459 4.328421 4.196790 3.897191 19 H 2.855668 3.926424 4.324439 3.670241 2.599384 20 H 4.536396 4.237782 3.031521 2.517933 3.645750 21 H 5.032125 5.426486 4.544976 3.268941 3.674750 22 H 4.381452 5.328152 5.075385 3.815123 3.220958 23 H 4.729377 4.527442 3.972675 3.856147 4.316190 6 7 8 9 10 6 H 0.000000 7 H 2.706123 0.000000 8 O 2.935660 4.544690 0.000000 9 O 4.509684 2.907814 4.429621 0.000000 10 C 3.700777 2.503383 4.692040 3.334053 0.000000 11 C 3.985601 3.572002 4.034374 3.574039 1.488969 12 C 3.459915 4.115357 3.331645 4.566324 2.535554 13 C 2.370963 3.576837 3.367499 4.923723 2.723717 14 C 2.709055 3.168944 4.552590 5.134656 2.395559 15 C 3.403710 2.603097 5.128646 4.438972 1.392930 16 H 3.628414 4.606338 2.555757 4.594655 3.369962 17 H 4.202211 3.672773 3.671413 2.814759 2.139924 18 H 5.061176 4.512392 4.996597 4.314956 2.128998 19 H 4.500064 2.652018 5.425329 2.998624 1.097727 20 H 2.386639 4.323012 3.199064 5.701651 3.812731 21 H 2.974311 3.712620 5.217646 6.034315 3.391816 22 H 4.067820 2.837979 6.106769 4.961618 2.173240 23 H 4.380836 5.074947 4.239163 5.566328 3.199090 11 12 13 14 15 11 C 0.000000 12 C 1.517071 0.000000 13 C 2.498386 1.487814 0.000000 14 C 2.878797 2.481753 1.397608 0.000000 15 C 2.493514 2.885589 2.406334 1.401768 0.000000 16 H 2.184529 1.123093 2.162613 3.410495 3.883124 17 H 1.129698 2.169446 3.204032 3.768476 3.360838 18 H 1.126484 2.167269 3.310306 3.556813 3.051946 19 H 2.206563 3.520967 3.810422 3.396268 2.169694 20 H 3.483156 2.206738 1.101726 2.178859 3.410137 21 H 3.976048 3.459300 2.174506 1.099300 2.171621 22 H 3.477603 3.977902 3.405852 2.174661 1.099603 23 H 2.163111 1.126697 2.110963 2.899549 3.368359 16 17 18 19 20 16 H 0.000000 17 H 2.296609 0.000000 18 H 2.832659 1.801279 0.000000 19 H 4.252550 2.504226 2.565180 0.000000 20 H 2.475202 4.062559 4.264377 4.889929 0.000000 21 H 4.320346 4.859230 4.604301 4.304993 2.523505 22 H 4.982557 4.292663 3.895744 2.518651 4.323321 23 H 1.801611 2.957170 2.264888 4.149355 2.629896 21 22 23 21 H 0.000000 22 H 2.506742 0.000000 23 H 3.740780 4.379914 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 -1.514344 -1.070705 -0.215210 2 8 0 -2.063881 0.128870 0.265420 3 6 0 -1.306811 1.192577 -0.270678 4 6 0 -0.227694 0.637149 -1.139538 5 6 0 -0.337923 -0.767811 -1.064471 6 1 0 0.119370 1.207751 -2.005163 7 1 0 -0.013051 -1.488259 -1.812563 8 8 0 -1.655975 2.316086 0.053440 9 8 0 -2.077057 -2.092536 0.144505 10 6 0 1.177067 -1.409087 0.388409 11 6 0 0.817899 -0.512460 1.521584 12 6 0 1.119975 0.957235 1.297418 13 6 0 1.533272 1.246275 -0.102308 14 6 0 2.359087 0.329944 -0.759329 15 6 0 2.186514 -1.035998 -0.495943 16 1 0 0.246181 1.594457 1.600356 17 1 0 -0.281631 -0.635678 1.749772 18 1 0 1.366233 -0.868516 2.438928 19 1 0 0.878995 -2.460890 0.487751 20 1 0 1.509942 2.305131 -0.405754 21 1 0 3.010944 0.653340 -1.583318 22 1 0 2.716941 -1.788242 -1.097526 23 1 0 1.979128 1.258843 1.960995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244082 0.8914425 0.6812904 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 471.5708545519 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.005900 0.000965 -0.010417 Ang= 1.38 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) = -0.487079255789E-01 A.U. after 15 cycles NFock= 14 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 0.002252103 -0.004633732 -0.000733154 2 8 -0.003166708 0.004602771 0.003700307 3 6 -0.001502474 -0.000045502 -0.000262811 4 6 -0.001327093 0.000077319 0.000786017 5 6 0.000602614 -0.000639068 0.001975562 6 1 -0.000339695 -0.000181085 -0.000664700 7 1 0.001083045 0.001346428 -0.002754039 8 8 -0.000356560 -0.000171915 0.000006649 9 8 0.000753443 -0.002053833 -0.001163563 10 6 -0.003310815 0.005889094 0.000147919 11 6 0.000825018 -0.009414685 0.004637188 12 6 0.002595614 0.002458487 -0.001590569 13 6 -0.000422836 -0.001105743 -0.002441225 14 6 0.001731831 -0.002943011 -0.002443686 15 6 -0.003063838 0.006578710 0.001727429 16 1 -0.000351250 -0.000677776 -0.000697099 17 1 0.002669904 0.001303889 0.000447864 18 1 -0.000323679 0.000442354 -0.001167141 19 1 0.000338001 -0.002645229 -0.000595616 20 1 0.000756161 0.001057360 -0.000326271 21 1 0.000362882 0.000275433 0.000117090 22 1 0.000177721 0.000210416 0.000273149 23 1 0.000016611 0.000269314 0.001020701 ------------------------------------------------------------------- Cartesian Forces: Max 0.009414685 RMS 0.002327471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005829803 RMS 0.001143804 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 --- -0.08232 -0.00100 0.00744 0.00834 0.01072 Eigenvalues --- 0.01227 0.01481 0.01559 0.01684 0.01818 Eigenvalues --- 0.02047 0.02263 0.02517 0.02810 0.03009 Eigenvalues --- 0.03485 0.03636 0.03860 0.04268 0.04588 Eigenvalues --- 0.05098 0.05349 0.05756 0.06170 0.06818 Eigenvalues --- 0.07138 0.07902 0.08267 0.08388 0.09555 Eigenvalues --- 0.10004 0.10877 0.11799 0.12818 0.13152 Eigenvalues --- 0.13735 0.15191 0.16191 0.19051 0.22884 Eigenvalues --- 0.25667 0.27141 0.29024 0.29554 0.30569 Eigenvalues --- 0.31191 0.32515 0.33095 0.33505 0.34231 Eigenvalues --- 0.34900 0.35753 0.36453 0.37667 0.40116 Eigenvalues --- 0.41559 0.43750 0.47522 0.66386 0.70514 Eigenvalues --- 0.75269 1.18654 1.20030 Eigenvectors required to have negative eigenvalues: R13 D21 D38 D72 D22 1 -0.26953 -0.19615 0.18907 0.18759 0.18597 D24 D8 D4 D39 D6 1 0.17990 0.17976 0.17665 0.16985 0.16803 RFO step: Lambda0=2.937203542D-05 Lambda=-2.83433985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.06958705 RMS(Int)= 0.00489167 Iteration 2 RMS(Cart)= 0.00586424 RMS(Int)= 0.00200578 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00200561 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00200561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65369 0.00437 0.00000 0.05367 0.05791 2.71160 R2 2.80098 0.00302 0.00000 0.01511 0.01599 2.81697 R3 2.30684 0.00223 0.00000 -0.00009 -0.00009 2.30675 R4 4.45991 0.00028 0.00000 -0.01577 -0.02142 4.43849 R5 2.66715 -0.00018 0.00000 -0.01778 -0.01837 2.64877 R6 4.61505 0.00255 0.00000 0.13248 0.13364 4.74869 R7 2.82064 0.00003 0.00000 -0.01315 -0.01364 2.80700 R8 2.30612 0.00007 0.00000 0.00051 0.00051 2.30663 R9 2.66692 0.00074 0.00000 0.00097 0.00170 2.66863 R10 2.06608 0.00035 0.00000 0.00061 0.00118 2.06726 R11 2.05644 0.00245 0.00000 0.01663 0.01650 2.07295 R12 5.11937 0.00148 0.00000 0.02896 0.02875 5.14812 R13 4.73071 -0.00073 0.00000 0.03288 0.03448 4.76519 R14 5.01159 -0.00074 0.00000 0.03264 0.03334 5.04493 R15 2.81374 0.00097 0.00000 0.00446 0.00504 2.81879 R16 2.63226 0.00257 0.00000 -0.00392 -0.00363 2.62862 R17 2.07440 0.00283 0.00000 0.02074 0.02046 2.09486 R18 2.86685 0.00158 0.00000 0.01397 0.01377 2.88062 R19 2.13482 -0.00090 0.00000 -0.02506 -0.02603 2.10879 R20 2.12875 -0.00062 0.00000 -0.00153 -0.00153 2.12721 R21 2.81156 0.00201 0.00000 0.01034 0.00992 2.82148 R22 2.12234 -0.00027 0.00000 0.00313 0.00313 2.12547 R23 2.12915 0.00046 0.00000 -0.00065 -0.00065 2.12850 R24 2.64110 -0.00195 0.00000 -0.00070 -0.00131 2.63979 R25 2.08196 0.00022 0.00000 0.00165 0.00165 2.08361 R26 2.64896 -0.00583 0.00000 -0.02237 -0.02266 2.62630 R27 2.07738 0.00004 0.00000 0.00077 0.00077 2.07814 R28 2.07795 -0.00024 0.00000 0.00071 0.00071 2.07866 A1 1.90937 -0.00270 0.00000 -0.03700 -0.03728 1.87209 A2 2.01951 0.00237 0.00000 0.03044 0.03122 2.05073 A3 2.35429 0.00034 0.00000 0.00656 0.00603 2.36032 A4 1.59562 0.00009 0.00000 0.04511 0.04260 1.63822 A5 1.72108 -0.00025 0.00000 -0.08385 -0.08241 1.63867 A6 1.87956 0.00133 0.00000 0.01818 0.01715 1.89671 A7 1.64622 0.00181 0.00000 0.10452 0.10032 1.74654 A8 1.90546 -0.00005 0.00000 -0.00202 -0.00122 1.90425 A9 2.02584 -0.00013 0.00000 0.00230 0.00189 2.02773 A10 2.35188 0.00018 0.00000 -0.00025 -0.00068 2.35120 A11 1.85774 0.00067 0.00000 0.00857 0.00874 1.86648 A12 2.08998 -0.00002 0.00000 -0.01268 -0.01240 2.07757 A13 2.19749 -0.00034 0.00000 0.00978 0.00994 2.20743 A14 1.87120 0.00076 0.00000 0.01239 0.01243 1.88363 A15 2.08925 0.00183 0.00000 0.05049 0.05129 2.14054 A16 2.21329 -0.00251 0.00000 -0.04389 -0.04517 2.16812 A17 1.29660 0.00058 0.00000 -0.01464 -0.01541 1.28119 A18 1.06625 -0.00045 0.00000 0.02500 0.02345 1.08970 A19 1.31496 -0.00048 0.00000 0.02096 0.01985 1.33481 A20 2.18154 0.00113 0.00000 -0.02233 -0.02565 2.15590 A21 1.36413 -0.00038 0.00000 -0.00513 -0.00277 1.36136 A22 2.09059 0.00087 0.00000 0.03312 0.03321 2.12379 A23 2.02931 -0.00115 0.00000 -0.02274 -0.02226 2.00705 A24 2.10700 0.00028 0.00000 0.00088 -0.00007 2.10693 A25 2.00743 -0.00340 0.00000 -0.04214 -0.04319 1.96424 A26 1.89951 0.00184 0.00000 0.00670 0.00328 1.90278 A27 1.88809 0.00058 0.00000 -0.00882 -0.00727 1.88083 A28 1.90637 0.00120 0.00000 0.04154 0.04465 1.95102 A29 1.90669 0.00036 0.00000 -0.00304 -0.00536 1.90133 A30 1.84918 -0.00036 0.00000 0.00924 0.01021 1.85939 A31 1.96333 0.00096 0.00000 0.02799 0.02612 1.98945 A32 1.93359 -0.00103 0.00000 -0.00896 -0.00689 1.92670 A33 1.90090 0.00037 0.00000 0.00458 0.00301 1.90391 A34 1.93871 -0.00012 0.00000 -0.03074 -0.03135 1.90735 A35 1.86529 -0.00031 0.00000 0.01742 0.01878 1.88407 A36 1.85723 0.00013 0.00000 -0.01072 -0.01082 1.84641 A37 2.07035 0.00065 0.00000 0.02290 0.02313 2.09348 A38 2.02634 0.00028 0.00000 -0.00019 -0.00072 2.02562 A39 2.10966 -0.00105 0.00000 -0.03108 -0.03037 2.07929 A40 1.06470 0.00025 0.00000 -0.01039 -0.01302 1.05168 A41 1.87588 -0.00043 0.00000 0.00548 0.00557 1.88145 A42 1.62103 0.00049 0.00000 0.01033 0.01145 1.63248 A43 2.06896 -0.00062 0.00000 -0.01223 -0.01329 2.05567 A44 2.10583 0.00051 0.00000 0.00431 0.00493 2.11075 A45 2.09498 0.00017 0.00000 0.00948 0.00967 2.10465 A46 2.05953 0.00159 0.00000 0.00900 0.00848 2.06801 A47 2.11027 -0.00071 0.00000 -0.00773 -0.00754 2.10273 A48 2.09953 -0.00090 0.00000 0.00025 0.00051 2.10004 A49 1.93938 -0.00041 0.00000 -0.02791 -0.03143 1.90796 A50 2.15721 -0.00125 0.00000 -0.13309 -0.13714 2.02007 D1 0.02626 0.00021 0.00000 0.01405 0.01631 0.04256 D2 -3.12145 0.00050 0.00000 0.01432 0.01377 -3.10767 D3 -0.04868 0.00001 0.00000 -0.00447 -0.00663 -0.05531 D4 -2.73679 0.00062 0.00000 -0.02660 -0.03071 -2.76750 D5 3.10069 -0.00036 0.00000 -0.00486 -0.00351 3.09718 D6 0.41258 0.00024 0.00000 -0.02700 -0.02760 0.38498 D7 -1.37331 -0.00053 0.00000 -0.07706 -0.07652 -1.44984 D8 2.22176 0.00007 0.00000 -0.09920 -0.10061 2.12115 D9 -0.16773 -0.00083 0.00000 0.15083 0.15393 -0.01380 D10 2.20368 -0.00051 0.00000 0.15247 0.15405 2.35773 D11 0.00481 -0.00036 0.00000 -0.01817 -0.01975 -0.01494 D12 -3.14017 0.00002 0.00000 -0.01136 -0.01146 3.13155 D13 1.22972 -0.00101 0.00000 -0.04262 -0.04718 1.18254 D14 -1.91527 -0.00063 0.00000 -0.03581 -0.03889 -1.95417 D15 -0.51533 0.00125 0.00000 0.18345 0.17720 -0.33814 D16 -0.03506 0.00032 0.00000 0.01488 0.01492 -0.02014 D17 2.59687 0.00076 0.00000 0.02831 0.02944 2.62631 D18 3.11082 -0.00016 0.00000 0.00626 0.00445 3.11528 D19 -0.54043 0.00028 0.00000 0.01969 0.01897 -0.52146 D20 0.04934 -0.00013 0.00000 -0.00516 -0.00373 0.04561 D21 2.69563 0.00078 0.00000 0.05269 0.05375 2.74937 D22 -2.54192 -0.00076 0.00000 -0.01111 -0.01113 -2.55305 D23 0.10437 0.00015 0.00000 0.04674 0.04635 0.15072 D24 2.34600 -0.00003 0.00000 -0.04012 -0.04440 2.30160 D25 -1.41152 0.00083 0.00000 -0.02633 -0.02924 -1.44076 D26 -1.72873 -0.00024 0.00000 0.01692 0.01785 -1.71088 D27 -1.35545 0.00074 0.00000 0.01850 0.01913 -1.33632 D28 1.96289 -0.00078 0.00000 -0.03342 -0.03258 1.93031 D29 2.33616 0.00020 0.00000 -0.03185 -0.03129 2.30487 D30 -1.14360 0.00098 0.00000 0.04507 0.04704 -1.09655 D31 0.83675 0.00050 0.00000 0.02740 0.02768 0.86443 D32 2.97945 0.00077 0.00000 0.04328 0.04448 3.02393 D33 0.03769 0.00000 0.00000 0.02668 0.02759 0.06528 D34 -2.02548 -0.00096 0.00000 -0.00744 -0.00745 -2.03293 D35 -1.23142 -0.00200 0.00000 0.04176 0.04136 -1.19006 D36 0.91355 -0.00141 0.00000 0.07159 0.07143 0.98498 D37 2.91516 -0.00058 0.00000 0.08130 0.08130 2.99646 D38 0.45163 -0.00112 0.00000 0.04550 0.04519 0.49682 D39 2.59660 -0.00053 0.00000 0.07534 0.07526 2.67186 D40 -1.68498 0.00031 0.00000 0.08505 0.08513 -1.59984 D41 -3.04136 -0.00106 0.00000 0.07913 0.07928 -2.96208 D42 -0.89639 -0.00048 0.00000 0.10897 0.10935 -0.78704 D43 1.10522 0.00036 0.00000 0.11867 0.11922 1.22444 D44 1.59451 0.00050 0.00000 -0.00947 -0.01100 1.58351 D45 -1.36949 0.00065 0.00000 -0.01923 -0.02051 -1.39000 D46 -0.56481 -0.00072 0.00000 0.01493 0.01618 -0.54862 D47 2.75438 -0.00057 0.00000 0.00517 0.00667 2.76105 D48 2.94403 -0.00049 0.00000 -0.01584 -0.01588 2.92815 D49 -0.01996 -0.00034 0.00000 -0.02560 -0.02539 -0.04536 D50 0.15064 0.00061 0.00000 -0.09108 -0.09142 0.05922 D51 2.33225 0.00038 0.00000 -0.11744 -0.11864 2.21361 D52 -1.91392 0.00016 0.00000 -0.13287 -0.13388 -2.04781 D53 -1.99065 -0.00031 0.00000 -0.10214 -0.09842 -2.08907 D54 0.19096 -0.00054 0.00000 -0.12850 -0.12564 0.06532 D55 2.22797 -0.00076 0.00000 -0.14393 -0.14088 2.08709 D56 2.27722 -0.00075 0.00000 -0.13447 -0.13321 2.14400 D57 -1.82436 -0.00098 0.00000 -0.16084 -0.16043 -1.98479 D58 0.21266 -0.00119 0.00000 -0.17626 -0.17568 0.03698 D59 -0.58729 0.00195 0.00000 -0.13836 -0.14077 -0.72806 D60 -1.21224 0.00090 0.00000 -0.15964 -0.15116 -1.36339 D61 1.61724 -0.00026 0.00000 -0.15857 -0.16253 1.45471 D62 0.99230 -0.00131 0.00000 -0.17985 -0.17292 0.81938 D63 -2.61406 0.00057 0.00000 -0.13616 -0.13926 -2.75332 D64 3.04418 -0.00048 0.00000 -0.15744 -0.14965 2.89453 D65 -0.67871 -0.00084 0.00000 0.08188 0.08443 -0.59427 D66 2.86980 -0.00027 0.00000 0.11054 0.11172 2.98151 D67 -2.85751 -0.00011 0.00000 0.09627 0.09840 -2.75911 D68 0.69099 0.00046 0.00000 0.12492 0.12568 0.81667 D69 1.40669 -0.00003 0.00000 0.11510 0.11710 1.52379 D70 -1.32799 0.00054 0.00000 0.14375 0.14439 -1.18361 D71 2.27686 -0.00039 0.00000 -0.01628 -0.01662 2.26024 D72 0.61647 -0.00030 0.00000 -0.02416 -0.02409 0.59238 D73 -2.70037 0.00010 0.00000 -0.01317 -0.01449 -2.71486 D74 -1.29168 -0.00065 0.00000 -0.03812 -0.03711 -1.32879 D75 -2.95207 -0.00055 0.00000 -0.04600 -0.04458 -2.99664 D76 0.01428 -0.00016 0.00000 -0.03501 -0.03498 -0.02070 D77 -1.12725 0.00038 0.00000 -0.02671 -0.02472 -1.15197 D78 1.83789 0.00025 0.00000 -0.01787 -0.01608 1.82181 D79 0.02410 0.00041 0.00000 -0.03734 -0.03850 -0.01440 D80 2.98923 0.00028 0.00000 -0.02849 -0.02985 2.95938 D81 -2.94337 -0.00002 0.00000 -0.04774 -0.04758 -2.99095 D82 0.02176 -0.00015 0.00000 -0.03889 -0.03894 -0.01717 Item Value Threshold Converged? Maximum Force 0.005830 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.318082 0.001800 NO RMS Displacement 0.072482 0.001200 NO Predicted change in Energy=-2.343395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590125 -1.751768 0.079742 2 8 0 -2.128077 -1.227855 1.302488 3 6 0 -2.471492 0.116245 1.102142 4 6 0 -2.132196 0.502203 -0.291531 5 6 0 -1.556312 -0.632403 -0.904122 6 1 0 -2.722806 1.278912 -0.786123 7 1 0 -1.522752 -0.798074 -1.987976 8 8 0 -2.956295 0.696775 2.060187 9 8 0 -1.269769 -2.929554 0.063922 10 6 0 0.656243 -0.319148 -0.812725 11 6 0 0.776299 -0.153733 0.664845 12 6 0 0.094995 1.113563 1.168287 13 6 0 -0.616369 1.883576 0.105141 14 6 0 -0.105164 1.913572 -1.194531 15 6 0 0.539802 0.775282 -1.663353 16 1 0 -0.626801 0.868381 1.995309 17 1 0 0.375958 -1.066490 1.166725 18 1 0 1.872258 -0.104129 0.916940 19 1 0 0.977119 -1.306605 -1.201126 20 1 0 -1.249932 2.716589 0.452147 21 1 0 -0.342147 2.743300 -1.876253 22 1 0 0.805871 0.686035 -2.726931 23 1 0 0.869292 1.790291 1.627822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434915 0.000000 3 C 2.304686 1.401669 0.000000 4 C 2.347780 2.352448 1.485399 0.000000 5 C 1.490675 2.355972 2.328760 1.412176 0.000000 6 H 3.349285 3.316607 2.231704 1.093947 2.242266 7 H 2.278054 3.373170 3.359303 2.222626 1.096956 8 O 3.432775 2.228061 1.220615 2.499515 3.537485 9 O 1.220679 2.272997 3.434956 3.556273 2.509207 10 C 2.809817 3.612798 3.693103 2.953244 2.236489 11 C 2.914794 3.161602 3.288201 3.131174 2.851641 12 C 3.497811 3.231454 2.754246 2.732253 3.173341 13 C 3.763585 3.660588 2.749355 2.088845 2.869190 14 C 4.154949 4.493979 3.755609 2.629873 2.944852 15 C 3.736436 4.463893 4.141277 3.015964 2.636607 16 H 3.385642 2.669839 2.183195 2.762234 3.394561 17 H 2.348749 2.512900 3.083992 3.298203 2.865398 18 H 3.924757 4.173019 4.353278 4.226546 3.917963 19 H 2.903367 3.989552 4.384343 3.710390 2.638377 20 H 4.496736 4.129511 2.945589 2.496989 3.626166 21 H 5.058558 5.391105 4.506259 3.276909 3.716800 22 H 4.422793 5.339217 5.072235 3.820629 3.262027 23 H 4.581645 4.266060 3.773540 3.788405 4.261894 6 7 8 9 10 6 H 0.000000 7 H 2.682993 0.000000 8 O 2.914599 4.547224 0.000000 9 O 4.532668 2.969426 4.469866 0.000000 10 C 3.737978 2.521628 4.726114 3.360395 0.000000 11 C 4.049879 3.569071 4.074630 3.500383 1.491639 12 C 3.433229 4.029077 3.206176 4.407833 2.508399 13 C 2.365808 3.520499 3.271996 4.857453 2.704442 14 C 2.724268 3.161034 4.494745 5.137692 2.389677 15 C 3.415814 2.614375 5.108190 4.470328 1.391008 16 H 3.506870 4.409802 2.336707 4.309057 3.307791 17 H 4.349353 3.691786 3.874441 2.719485 2.134315 18 H 5.091939 4.521747 5.026270 4.310800 2.125245 19 H 4.532833 2.669662 5.488301 3.046772 1.108553 20 H 2.401996 4.287363 3.094692 5.659509 3.801197 21 H 3.000059 3.734654 5.149524 6.066797 3.392117 22 H 4.070602 2.858518 6.088556 5.016934 2.167249 23 H 4.357959 5.049307 4.002228 5.412790 3.232861 11 12 13 14 15 11 C 0.000000 12 C 1.524359 0.000000 13 C 2.530498 1.493064 0.000000 14 C 2.916849 2.502597 1.396917 0.000000 15 C 2.517837 2.886256 2.385920 1.389777 0.000000 16 H 2.187131 1.124752 2.145568 3.397000 3.841280 17 H 1.115922 2.198084 3.288550 3.832464 3.380578 18 H 1.125672 2.169012 3.286830 3.526986 3.034257 19 H 2.202564 3.499925 3.797735 3.397194 2.176960 20 H 3.519887 2.211646 1.102600 2.160295 3.383365 21 H 4.012592 3.480856 2.177210 1.099706 2.167084 22 H 3.494313 3.982568 3.387846 2.164505 1.099980 23 H 2.171452 1.126352 2.129424 2.988384 3.459861 16 17 18 19 20 16 H 0.000000 17 H 2.331481 0.000000 18 H 2.890320 1.796509 0.000000 19 H 4.185728 2.454744 2.594885 0.000000 20 H 2.487069 4.179214 4.233267 4.886631 0.000000 21 H 4.311071 4.928477 4.562167 4.312539 2.499246 22 H 4.938152 4.291471 3.878058 2.515556 4.296046 23 H 1.795343 2.935505 2.258345 4.195872 2.594484 21 22 23 21 H 0.000000 22 H 2.504783 0.000000 23 H 3.828100 4.493025 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 -1.458259 -1.124092 -0.257445 2 8 0 -2.023094 0.087231 0.264704 3 6 0 -1.314064 1.176076 -0.261005 4 6 0 -0.231805 0.670827 -1.144095 5 6 0 -0.297191 -0.739411 -1.109533 6 1 0 0.096553 1.286185 -1.986849 7 1 0 0.106245 -1.395076 -1.890977 8 8 0 -1.690993 2.283311 0.088075 9 8 0 -1.981412 -2.177076 0.070568 10 6 0 1.273647 -1.388404 0.344137 11 6 0 0.792059 -0.611293 1.522762 12 6 0 0.921686 0.894301 1.322629 13 6 0 1.423188 1.286135 -0.028001 14 6 0 2.351158 0.477729 -0.688855 15 6 0 2.263305 -0.896421 -0.500512 16 1 0 -0.063751 1.401433 1.514459 17 1 0 -0.258781 -0.909852 1.750533 18 1 0 1.411627 -0.916362 2.411697 19 1 0 1.036502 -2.471027 0.368237 20 1 0 1.382309 2.361841 -0.266563 21 1 0 3.022766 0.896071 -1.452586 22 1 0 2.854197 -1.581611 -1.126067 23 1 0 1.633982 1.307989 2.090852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153897 0.9106151 0.6900464 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 472.6685133340 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.020112 0.010312 -0.020523 Ang= -3.50 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) = -0.459126498778E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.005736362 0.015058791 0.004327137 2 8 0.005616981 -0.016062615 -0.009177555 3 6 -0.004744192 -0.006892937 -0.002002560 4 6 0.000692952 0.001603065 -0.003070473 5 6 0.002292719 -0.003531468 -0.001353467 6 1 -0.000178304 -0.000820243 -0.002636922 7 1 0.001118330 -0.002404884 0.004806290 8 8 -0.003952097 0.001162737 0.002430382 9 8 -0.003392984 0.007192611 0.004031932 10 6 -0.003877440 -0.007888436 -0.000503079 11 6 0.001676031 0.008763792 -0.008590796 12 6 0.003130007 0.001286276 0.002045273 13 6 0.000772115 0.000476727 0.002117716 14 6 -0.000809908 0.004214425 0.000933255 15 6 0.003764065 -0.004716348 -0.002579146 16 1 0.005415555 0.000387732 0.002795187 17 1 -0.001480675 -0.001924766 0.005213878 18 1 0.000203074 -0.000220122 -0.000147141 19 1 -0.001265011 0.003978352 0.000219886 20 1 0.000043404 0.000170986 0.001971472 21 1 0.000012651 0.000122783 0.000438238 22 1 0.000664845 -0.000052170 -0.000113873 23 1 0.000034244 0.000095711 -0.001155636 ------------------------------------------------------------------- Cartesian Forces: Max 0.016062615 RMS 0.004351474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015504598 RMS 0.002953131 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08218 -0.00130 0.00740 0.00972 0.01076 Eigenvalues --- 0.01316 0.01477 0.01619 0.01706 0.01833 Eigenvalues --- 0.02074 0.02271 0.02505 0.02787 0.03003 Eigenvalues --- 0.03483 0.03644 0.03836 0.04283 0.04570 Eigenvalues --- 0.05144 0.05352 0.05782 0.06171 0.06874 Eigenvalues --- 0.07277 0.07910 0.08353 0.08477 0.09745 Eigenvalues --- 0.10003 0.10903 0.11746 0.12829 0.13048 Eigenvalues --- 0.13720 0.15212 0.16230 0.19016 0.23021 Eigenvalues --- 0.25917 0.27262 0.28881 0.29535 0.30569 Eigenvalues --- 0.31139 0.32455 0.33158 0.33459 0.34120 Eigenvalues --- 0.34866 0.35739 0.36453 0.37591 0.40146 Eigenvalues --- 0.41488 0.43740 0.47507 0.66315 0.70483 Eigenvalues --- 0.75274 1.18801 1.20037 Eigenvectors required to have negative eigenvalues: R13 D21 D38 D72 D22 1 -0.27253 -0.19162 0.18751 0.18735 0.18600 D8 D4 D24 D6 D39 1 0.18513 0.18388 0.17723 0.17271 0.17059 RFO step: Lambda0=5.264377772D-05 Lambda=-8.16062775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04592249 RMS(Int)= 0.00175968 Iteration 2 RMS(Cart)= 0.00192554 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00051860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71160 -0.01550 0.00000 -0.07086 -0.07166 2.63994 R2 2.81697 -0.00719 0.00000 -0.03714 -0.03694 2.78002 R3 2.30675 -0.00788 0.00000 0.00121 0.00121 2.30796 R4 4.43849 0.00180 0.00000 0.13007 0.13182 4.57031 R5 2.64877 0.00149 0.00000 0.01920 0.01895 2.66772 R6 4.74869 0.00507 0.00000 0.14146 0.14051 4.88920 R7 2.80700 0.00577 0.00000 0.02792 0.02771 2.83471 R8 2.30663 0.00403 0.00000 0.00019 0.00019 2.30682 R9 2.66863 -0.00292 0.00000 -0.00586 -0.00581 2.66282 R10 2.06726 -0.00067 0.00000 -0.00680 -0.00684 2.06042 R11 2.07295 -0.00319 0.00000 -0.00518 -0.00536 2.06758 R12 5.14812 0.00461 0.00000 0.06658 0.06662 5.21474 R13 4.76519 -0.00086 0.00000 0.02448 0.02457 4.78976 R14 5.04493 -0.00273 0.00000 0.03607 0.03570 5.08063 R15 2.81879 -0.00212 0.00000 -0.01015 -0.01033 2.80846 R16 2.62862 -0.00051 0.00000 -0.00250 -0.00268 2.62594 R17 2.09486 -0.00334 0.00000 -0.00779 -0.00771 2.08715 R18 2.88062 -0.00270 0.00000 0.01265 0.01258 2.89320 R19 2.10879 0.00774 0.00000 0.00524 0.00539 2.11418 R20 2.12721 0.00016 0.00000 -0.00383 -0.00383 2.12338 R21 2.82148 -0.00078 0.00000 -0.00759 -0.00736 2.81412 R22 2.12547 -0.00150 0.00000 0.00093 0.00093 2.12641 R23 2.12850 -0.00039 0.00000 -0.00154 -0.00154 2.12696 R24 2.63979 0.00284 0.00000 -0.00620 -0.00593 2.63386 R25 2.08361 0.00072 0.00000 -0.00045 -0.00045 2.08316 R26 2.62630 0.00732 0.00000 0.01775 0.01787 2.64417 R27 2.07814 -0.00018 0.00000 0.00015 0.00015 2.07830 R28 2.07866 0.00028 0.00000 -0.00015 -0.00015 2.07851 A1 1.87209 0.00906 0.00000 0.05382 0.05432 1.92641 A2 2.05073 -0.00851 0.00000 -0.05917 -0.05996 1.99077 A3 2.36032 -0.00054 0.00000 0.00545 0.00568 2.36600 A4 1.63822 0.00116 0.00000 0.02801 0.02734 1.66556 A5 1.63867 -0.00281 0.00000 -0.03764 -0.03706 1.60161 A6 1.89671 -0.00444 0.00000 -0.03125 -0.03166 1.86505 A7 1.74654 -0.00014 0.00000 0.03751 0.03824 1.78478 A8 1.90425 0.00095 0.00000 0.00751 0.00646 1.91070 A9 2.02773 -0.00054 0.00000 0.00040 0.00086 2.02858 A10 2.35120 -0.00041 0.00000 -0.00782 -0.00736 2.34383 A11 1.86648 -0.00432 0.00000 -0.01878 -0.01994 1.84653 A12 2.07757 0.00246 0.00000 0.00832 0.00748 2.08505 A13 2.20743 0.00100 0.00000 -0.01834 -0.01803 2.18940 A14 1.88363 -0.00117 0.00000 -0.01063 -0.01059 1.87304 A15 2.14054 0.00016 0.00000 0.01893 0.01898 2.15952 A16 2.16812 0.00063 0.00000 -0.00495 -0.00500 2.16312 A17 1.28119 0.00131 0.00000 -0.02753 -0.02783 1.25336 A18 1.08970 0.00197 0.00000 0.01230 0.01207 1.10177 A19 1.33481 0.00145 0.00000 0.00762 0.00742 1.34223 A20 2.15590 0.00136 0.00000 0.01557 0.01553 2.17143 A21 1.36136 0.00110 0.00000 -0.01248 -0.01229 1.34907 A22 2.12379 -0.00275 0.00000 -0.02418 -0.02439 2.09940 A23 2.00705 0.00093 0.00000 0.00843 0.00838 2.01543 A24 2.10693 0.00132 0.00000 0.01400 0.01424 2.12117 A25 1.96424 0.00581 0.00000 0.01792 0.01764 1.98188 A26 1.90278 -0.00433 0.00000 0.01292 0.01323 1.91602 A27 1.88083 -0.00067 0.00000 -0.01048 -0.01213 1.86869 A28 1.95102 -0.00044 0.00000 -0.03337 -0.03347 1.91755 A29 1.90133 -0.00329 0.00000 -0.06864 -0.06760 1.83373 A30 1.85939 0.00276 0.00000 0.08594 0.08519 1.94458 A31 1.98945 -0.00195 0.00000 -0.00182 -0.00256 1.98690 A32 1.92670 -0.00101 0.00000 -0.01268 -0.01280 1.91389 A33 1.90391 0.00069 0.00000 0.01436 0.01456 1.91847 A34 1.90735 0.00211 0.00000 0.00163 0.00199 1.90934 A35 1.88407 0.00152 0.00000 0.02713 0.02691 1.91098 A36 1.84641 -0.00127 0.00000 -0.02988 -0.02987 1.81654 A37 2.09348 -0.00087 0.00000 -0.00555 -0.00599 2.08748 A38 2.02562 -0.00093 0.00000 -0.00047 -0.00028 2.02534 A39 2.07929 0.00169 0.00000 -0.00291 -0.00302 2.07627 A40 1.05168 0.00596 0.00000 0.02193 0.02258 1.07426 A41 1.88145 -0.00299 0.00000 -0.00595 -0.00644 1.87501 A42 1.63248 -0.00094 0.00000 -0.00785 -0.00786 1.62462 A43 2.05567 0.00042 0.00000 0.01348 0.01363 2.06930 A44 2.11075 0.00006 0.00000 -0.00466 -0.00468 2.10608 A45 2.10465 -0.00016 0.00000 -0.00790 -0.00801 2.09665 A46 2.06801 -0.00130 0.00000 -0.00108 -0.00141 2.06660 A47 2.10273 0.00035 0.00000 0.00188 0.00198 2.10471 A48 2.10004 0.00099 0.00000 -0.00221 -0.00202 2.09802 A49 1.90796 0.00052 0.00000 -0.05940 -0.05895 1.84901 A50 2.02007 0.00416 0.00000 -0.02968 -0.03107 1.98900 D1 0.04256 0.00099 0.00000 0.03112 0.03053 0.07309 D2 -3.10767 0.00228 0.00000 0.04040 0.03988 -3.06780 D3 -0.05531 0.00111 0.00000 0.00763 0.00817 -0.04714 D4 -2.76750 0.00183 0.00000 0.00258 0.00296 -2.76454 D5 3.09718 -0.00048 0.00000 -0.00366 -0.00364 3.09353 D6 0.38498 0.00025 0.00000 -0.00871 -0.00884 0.37614 D7 -1.44984 -0.00345 0.00000 -0.02761 -0.02741 -1.47725 D8 2.12115 -0.00273 0.00000 -0.03266 -0.03261 2.08854 D9 -0.01380 0.00198 0.00000 0.01421 0.01342 -0.00038 D10 2.35773 0.00116 0.00000 0.01814 0.01720 2.37493 D11 -0.01494 -0.00267 0.00000 -0.05691 -0.05609 -0.07103 D12 3.13155 -0.00124 0.00000 -0.07210 -0.07146 3.06009 D13 1.18254 -0.00277 0.00000 -0.03732 -0.03797 1.14456 D14 -1.95417 -0.00133 0.00000 -0.05251 -0.05334 -2.00750 D15 -0.33814 -0.00283 0.00000 -0.03769 -0.03702 -0.37516 D16 -0.02014 0.00359 0.00000 0.06272 0.06257 0.04244 D17 2.62631 0.00222 0.00000 0.00695 0.00681 2.63312 D18 3.11528 0.00178 0.00000 0.08195 0.08188 -3.08603 D19 -0.52146 0.00041 0.00000 0.02619 0.02611 -0.49535 D20 0.04561 -0.00310 0.00000 -0.04333 -0.04328 0.00233 D21 2.74937 -0.00399 0.00000 -0.03091 -0.03075 2.71863 D22 -2.55305 -0.00195 0.00000 0.00802 0.00748 -2.54557 D23 0.15072 -0.00284 0.00000 0.02043 0.02002 0.17073 D24 2.30160 0.00302 0.00000 0.04966 0.05052 2.35212 D25 -1.44076 -0.00013 0.00000 -0.01573 -0.01524 -1.45601 D26 -1.71088 0.00021 0.00000 0.02673 0.02696 -1.68392 D27 -1.33632 -0.00030 0.00000 0.02269 0.02303 -1.31329 D28 1.93031 0.00151 0.00000 0.02075 0.02075 1.95106 D29 2.30487 0.00100 0.00000 0.01671 0.01683 2.32169 D30 -1.09655 -0.00092 0.00000 0.02029 0.02024 -1.07632 D31 0.86443 0.00168 0.00000 0.04124 0.04140 0.90583 D32 3.02393 0.00024 0.00000 0.02756 0.02763 3.05156 D33 0.06528 -0.00140 0.00000 -0.02289 -0.02334 0.04194 D34 -2.03293 0.00103 0.00000 0.01216 0.01226 -2.02068 D35 -1.19006 -0.00055 0.00000 0.07426 0.07445 -1.11561 D36 0.98498 -0.00023 0.00000 0.05336 0.05346 1.03844 D37 2.99646 0.00043 0.00000 0.15563 0.15534 -3.13139 D38 0.49682 -0.00010 0.00000 0.04994 0.04990 0.54672 D39 2.67186 0.00022 0.00000 0.02904 0.02891 2.70077 D40 -1.59984 0.00088 0.00000 0.13131 0.13079 -1.46906 D41 -2.96208 -0.00153 0.00000 0.04704 0.04701 -2.91506 D42 -0.78704 -0.00121 0.00000 0.02615 0.02603 -0.76101 D43 1.22444 -0.00055 0.00000 0.12842 0.12790 1.35234 D44 1.58351 0.00115 0.00000 -0.00380 -0.00331 1.58020 D45 -1.39000 0.00078 0.00000 0.00583 0.00631 -1.38369 D46 -0.54862 -0.00074 0.00000 -0.01147 -0.01153 -0.56016 D47 2.76105 -0.00111 0.00000 -0.00184 -0.00191 2.75914 D48 2.92815 0.00090 0.00000 -0.00687 -0.00684 2.92131 D49 -0.04536 0.00053 0.00000 0.00276 0.00278 -0.04257 D50 0.05922 0.00165 0.00000 -0.06191 -0.06194 -0.00273 D51 2.21361 0.00221 0.00000 -0.07097 -0.07102 2.14258 D52 -2.04781 0.00051 0.00000 -0.10585 -0.10587 -2.15367 D53 -2.08907 0.00334 0.00000 -0.06707 -0.06687 -2.15594 D54 0.06532 0.00390 0.00000 -0.07613 -0.07595 -0.01063 D55 2.08709 0.00220 0.00000 -0.11101 -0.11079 1.97630 D56 2.14400 0.00227 0.00000 -0.10978 -0.11038 2.03362 D57 -1.98479 0.00283 0.00000 -0.11884 -0.11946 -2.10425 D58 0.03698 0.00112 0.00000 -0.15372 -0.15431 -0.11732 D59 -0.72806 -0.00065 0.00000 -0.02060 -0.01943 -0.74749 D60 -1.36339 0.00398 0.00000 0.03611 0.03550 -1.32789 D61 1.45471 0.00334 0.00000 -0.01155 -0.01086 1.44386 D62 0.81938 0.00798 0.00000 0.04516 0.04408 0.86346 D63 -2.75332 0.00082 0.00000 -0.06023 -0.06118 -2.81450 D64 2.89453 0.00546 0.00000 -0.00352 -0.00625 2.88829 D65 -0.59427 -0.00112 0.00000 0.04740 0.04673 -0.54754 D66 2.98151 -0.00128 0.00000 0.06966 0.06923 3.05074 D67 -2.75911 -0.00003 0.00000 0.06409 0.06377 -2.69534 D68 0.81667 -0.00018 0.00000 0.08634 0.08627 0.90294 D69 1.52379 -0.00043 0.00000 0.08399 0.08369 1.60748 D70 -1.18361 -0.00058 0.00000 0.10625 0.10618 -1.07743 D71 2.26024 -0.00190 0.00000 -0.01077 -0.01087 2.24937 D72 0.59238 -0.00078 0.00000 -0.00670 -0.00689 0.58550 D73 -2.71486 0.00136 0.00000 -0.00117 -0.00102 -2.71588 D74 -1.32879 -0.00242 0.00000 -0.03313 -0.03337 -1.36216 D75 -2.99664 -0.00129 0.00000 -0.02906 -0.02939 -3.02603 D76 -0.02070 0.00084 0.00000 -0.02353 -0.02353 -0.04422 D77 -1.15197 -0.00289 0.00000 -0.03064 -0.03076 -1.18273 D78 1.82181 -0.00259 0.00000 -0.03985 -0.03995 1.78186 D79 -0.01440 0.00262 0.00000 -0.00683 -0.00642 -0.02082 D80 2.95938 0.00293 0.00000 -0.01604 -0.01561 2.94377 D81 -2.99095 0.00047 0.00000 -0.01264 -0.01257 -3.00352 D82 -0.01717 0.00078 0.00000 -0.02185 -0.02176 -0.03893 Item Value Threshold Converged? Maximum Force 0.015505 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.253822 0.001800 NO RMS Displacement 0.045975 0.001200 NO Predicted change in Energy=-4.328262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602111 -1.698878 0.093578 2 8 0 -2.121667 -1.235840 1.304880 3 6 0 -2.525670 0.100129 1.093086 4 6 0 -2.151664 0.521294 -0.297212 5 6 0 -1.576312 -0.614744 -0.900503 6 1 0 -2.752082 1.273527 -0.809514 7 1 0 -1.543932 -0.782070 -1.981266 8 8 0 -3.090612 0.647378 2.026629 9 8 0 -1.284451 -2.878093 0.106286 10 6 0 0.667980 -0.347415 -0.822442 11 6 0 0.824356 -0.150262 0.642273 12 6 0 0.114957 1.099404 1.170570 13 6 0 -0.592340 1.880245 0.118124 14 6 0 -0.089721 1.896599 -1.181773 15 6 0 0.545409 0.748512 -1.667947 16 1 0 -0.616300 0.808116 1.974681 17 1 0 0.456611 -1.055329 1.187502 18 1 0 1.916398 0.029932 0.836062 19 1 0 0.968334 -1.339813 -1.202954 20 1 0 -1.189308 2.737401 0.470426 21 1 0 -0.318571 2.730534 -1.861266 22 1 0 0.785344 0.659782 -2.737683 23 1 0 0.852953 1.764562 1.699491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396995 0.000000 3 C 2.255749 1.411697 0.000000 4 C 2.320321 2.378049 1.500063 0.000000 5 C 1.471125 2.355182 2.320931 1.409103 0.000000 6 H 3.312582 3.341408 2.246778 1.090325 2.226271 7 H 2.269118 3.367260 3.345702 2.214528 1.094119 8 O 3.384855 2.237473 1.220715 2.509534 3.529045 9 O 1.221318 2.198762 3.374049 3.531388 2.494305 10 C 2.796223 3.618968 3.750859 2.996818 2.261506 11 C 2.930362 3.208828 3.389484 3.192228 2.891212 12 C 3.455230 3.236338 2.824440 2.761552 3.176167 13 C 3.718919 3.668407 2.803056 2.109679 2.868932 14 C 4.103815 4.486025 3.786309 2.631639 2.931879 15 C 3.701963 4.459668 4.180338 3.033932 2.636122 16 H 3.285634 2.625360 2.219042 2.757011 3.348557 17 H 2.418504 2.587253 3.199687 3.390165 2.947313 18 H 3.989984 4.257691 4.450051 4.251456 3.953516 19 H 2.901225 3.980973 4.421911 3.744125 2.663160 20 H 4.471353 4.165603 3.021385 2.535060 3.642265 21 H 5.008851 5.385885 4.529736 3.269135 3.700793 22 H 4.390815 5.327890 5.094194 3.821138 3.252241 23 H 4.538911 4.243406 3.814860 3.815792 4.280467 6 7 8 9 10 6 H 0.000000 7 H 2.656710 0.000000 8 O 2.924103 4.527556 0.000000 9 O 4.497619 2.969599 4.402145 0.000000 10 C 3.784765 2.534631 4.820149 3.328492 0.000000 11 C 4.114095 3.590394 4.228434 3.489329 1.486174 12 C 3.488691 4.028142 3.348558 4.348738 2.524127 13 C 2.427572 3.521489 3.376939 4.808424 2.726818 14 C 2.759522 3.151062 4.567247 5.087649 2.395585 15 C 3.447607 2.608869 5.184667 4.432669 1.389589 16 H 3.539762 4.363337 2.480072 4.186343 3.287632 17 H 4.439297 3.757384 4.023200 2.742772 2.141424 18 H 5.103838 4.535479 5.183516 4.385729 2.109875 19 H 4.563533 2.688555 5.554654 3.025798 1.104471 20 H 2.494682 4.303862 3.225666 5.628093 3.825848 21 H 3.025067 3.722137 5.209557 6.021702 3.395027 22 H 4.075280 2.841942 6.141813 4.988865 2.167110 23 H 4.419559 5.077240 4.111792 5.353602 3.294663 11 12 13 14 15 11 C 0.000000 12 C 1.531016 0.000000 13 C 2.530755 1.489169 0.000000 14 C 2.890039 2.492174 1.393781 0.000000 15 C 2.494539 2.892333 2.401112 1.399236 0.000000 16 H 2.183870 1.125246 2.144024 3.380130 3.823854 17 H 1.118775 2.181716 3.295673 3.824372 3.378656 18 H 1.123645 2.121522 3.198884 3.403031 2.943813 19 H 2.200142 3.508795 3.814410 3.405039 2.180868 20 H 3.524624 2.207791 1.102363 2.155412 3.396699 21 H 3.984091 3.469951 2.171619 1.099787 2.170771 22 H 3.475888 3.989627 3.397525 2.171708 1.099899 23 H 2.187483 1.125537 2.145455 3.034427 3.530804 16 17 18 19 20 16 H 0.000000 17 H 2.289806 0.000000 18 H 2.883848 1.852641 0.000000 19 H 4.149943 2.461112 2.632986 0.000000 20 H 2.512620 4.196194 4.136361 4.907066 0.000000 21 H 4.301026 4.922261 4.423112 4.319401 2.488980 22 H 4.918636 4.296132 3.801006 2.527302 4.302060 23 H 1.774606 2.893269 2.210286 4.251429 2.574460 21 22 23 21 H 0.000000 22 H 2.504945 0.000000 23 H 3.870989 4.573141 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 -1.362978 -1.159761 -0.262212 2 8 0 -2.012464 -0.066862 0.316870 3 6 0 -1.428295 1.094850 -0.232730 4 6 0 -0.291427 0.706038 -1.130808 5 6 0 -0.268411 -0.702876 -1.132492 6 1 0 -0.034230 1.343617 -1.977066 7 1 0 0.158021 -1.305864 -1.939745 8 8 0 -1.932242 2.157928 0.092915 9 8 0 -1.824508 -2.242796 0.062818 10 6 0 1.373027 -1.345269 0.284342 11 6 0 0.914336 -0.631927 1.504776 12 6 0 0.899602 0.891555 1.353784 13 6 0 1.350201 1.368306 0.016887 14 6 0 2.302147 0.636027 -0.690355 15 6 0 2.304775 -0.757354 -0.562510 16 1 0 -0.135065 1.282470 1.560731 17 1 0 -0.103116 -0.995030 1.795643 18 1 0 1.669537 -0.838231 2.310809 19 1 0 1.187939 -2.434058 0.272669 20 1 0 1.269726 2.452984 -0.162556 21 1 0 2.935706 1.122198 -1.446510 22 1 0 2.911929 -1.374207 -1.241210 23 1 0 1.535407 1.362425 2.154325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248876 0.8965254 0.6880885 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 472.1981557398 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.012591 -0.007258 -0.032884 Ang= -4.12 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) = -0.459993890381E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.006567176 -0.016381873 -0.004256209 2 8 -0.009199785 0.013637645 0.006203610 3 6 -0.004503137 0.003879946 0.001743338 4 6 -0.003616269 -0.007460113 0.005021487 5 6 -0.000593287 0.007034433 -0.006768490 6 1 0.001119625 0.003625698 -0.000808634 7 1 0.002698522 -0.003192292 0.002924263 8 8 -0.000136990 -0.000554147 -0.000543204 9 8 0.003666683 -0.006160752 -0.004747413 10 6 -0.002975008 0.000487634 -0.002788183 11 6 -0.003244911 0.015310593 -0.001089475 12 6 -0.003442518 -0.004539689 0.003918123 13 6 0.005743828 0.004100367 -0.000301103 14 6 0.001662716 0.000685757 -0.001553376 15 6 -0.001122051 -0.002679695 0.000295837 16 1 0.002282203 -0.000174796 0.001959828 17 1 0.003977803 -0.001370464 0.002849113 18 1 0.002746000 -0.008307682 0.001290837 19 1 -0.001130739 0.002093668 -0.000755117 20 1 -0.001894399 -0.001074415 0.001509846 21 1 -0.000283760 -0.000215731 -0.000090508 22 1 0.000458546 0.000413636 0.000065417 23 1 0.001219750 0.000842274 -0.004079986 ------------------------------------------------------------------- Cartesian Forces: Max 0.016381873 RMS 0.004667080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013050630 RMS 0.002238085 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08188 -0.00569 0.00758 0.01067 0.01133 Eigenvalues --- 0.01382 0.01476 0.01646 0.01823 0.01916 Eigenvalues --- 0.02235 0.02292 0.02555 0.02788 0.03078 Eigenvalues --- 0.03569 0.03632 0.03888 0.04303 0.04700 Eigenvalues --- 0.05118 0.05348 0.05815 0.06174 0.06859 Eigenvalues --- 0.07224 0.07893 0.08325 0.08513 0.09710 Eigenvalues --- 0.10043 0.10871 0.11622 0.12840 0.13033 Eigenvalues --- 0.13723 0.15188 0.16128 0.19455 0.23979 Eigenvalues --- 0.25986 0.28003 0.28816 0.29652 0.30583 Eigenvalues --- 0.31120 0.32435 0.33140 0.33528 0.34319 Eigenvalues --- 0.34926 0.35738 0.36452 0.37605 0.40115 Eigenvalues --- 0.41443 0.43780 0.47613 0.66428 0.70542 Eigenvalues --- 0.75252 1.19102 1.20171 Eigenvectors required to have negative eigenvalues: R13 D72 D21 D8 D38 1 0.27225 -0.18808 0.18772 -0.18704 -0.18500 D4 D22 D24 D6 D39 1 -0.18400 -0.18212 -0.17586 -0.17337 -0.16864 RFO step: Lambda0=6.594767756D-05 Lambda=-5.95515466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.06020757 RMS(Int)= 0.00316675 Iteration 2 RMS(Cart)= 0.00386635 RMS(Int)= 0.00067088 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00067081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63994 0.01305 0.00000 0.01251 0.01184 2.65178 R2 2.78002 0.00607 0.00000 0.01257 0.01281 2.79283 R3 2.30796 0.00685 0.00000 -0.00079 -0.00079 2.30717 R4 4.57031 0.00162 0.00000 -0.09588 -0.09568 4.47463 R5 2.66772 -0.00016 0.00000 -0.00043 -0.00112 2.66660 R6 4.88920 0.00588 0.00000 -0.15901 -0.15910 4.73010 R7 2.83471 -0.00157 0.00000 -0.00742 -0.00762 2.82708 R8 2.30682 -0.00060 0.00000 0.00010 0.00010 2.30692 R9 2.66282 0.00343 0.00000 0.00106 0.00150 2.66432 R10 2.06042 0.00160 0.00000 0.00190 0.00185 2.06227 R11 2.06758 -0.00183 0.00000 -0.00345 -0.00321 2.06437 R12 5.21474 0.00261 0.00000 -0.06687 -0.06720 5.14754 R13 4.78976 -0.00077 0.00000 -0.05733 -0.05720 4.73256 R14 5.08063 -0.00307 0.00000 -0.07025 -0.06976 5.01087 R15 2.80846 0.00174 0.00000 0.00455 0.00423 2.81269 R16 2.62594 -0.00161 0.00000 0.00375 0.00376 2.62970 R17 2.08715 -0.00100 0.00000 -0.00162 -0.00178 2.08537 R18 2.89320 -0.00289 0.00000 -0.01163 -0.01166 2.88154 R19 2.11418 0.00406 0.00000 0.00745 0.00758 2.12176 R20 2.12338 0.00156 0.00000 0.00149 0.00149 2.12487 R21 2.81412 0.00070 0.00000 0.00095 0.00098 2.81510 R22 2.12641 -0.00004 0.00000 -0.00302 -0.00302 2.12339 R23 2.12696 -0.00062 0.00000 0.00132 0.00132 2.12827 R24 2.63386 0.00170 0.00000 0.00214 0.00238 2.63624 R25 2.08316 0.00067 0.00000 -0.00076 -0.00076 2.08240 R26 2.64417 0.00063 0.00000 -0.00161 -0.00142 2.64275 R27 2.07830 -0.00005 0.00000 -0.00084 -0.00084 2.07746 R28 2.07851 0.00000 0.00000 -0.00020 -0.00020 2.07831 A1 1.92641 -0.00860 0.00000 -0.01135 -0.01112 1.91529 A2 1.99077 0.00897 0.00000 0.01673 0.01622 2.00700 A3 2.36600 -0.00037 0.00000 -0.00539 -0.00511 2.36090 A4 1.66556 -0.00096 0.00000 -0.03855 -0.03963 1.62593 A5 1.60161 0.00138 0.00000 0.06411 0.06455 1.66617 A6 1.86505 0.00579 0.00000 0.00809 0.00799 1.87303 A7 1.78478 0.00241 0.00000 -0.07019 -0.07107 1.71371 A8 1.91070 -0.00267 0.00000 -0.00132 -0.00166 1.90905 A9 2.02858 0.00117 0.00000 -0.00253 -0.00238 2.02620 A10 2.34383 0.00151 0.00000 0.00396 0.00411 2.34794 A11 1.84653 0.00379 0.00000 0.00639 0.00625 1.85278 A12 2.08505 -0.00176 0.00000 0.00535 0.00459 2.08965 A13 2.18940 -0.00079 0.00000 0.00804 0.00859 2.19799 A14 1.87304 0.00169 0.00000 0.00096 0.00023 1.87327 A15 2.15952 -0.00194 0.00000 -0.03112 -0.03009 2.12943 A16 2.16312 0.00054 0.00000 0.01953 0.01902 2.18214 A17 1.25336 0.00121 0.00000 0.03577 0.03477 1.28813 A18 1.10177 0.00015 0.00000 -0.01114 -0.01162 1.09016 A19 1.34223 -0.00007 0.00000 -0.00577 -0.00579 1.33644 A20 2.17143 0.00090 0.00000 0.00689 0.00541 2.17684 A21 1.34907 0.00073 0.00000 0.01095 0.01177 1.36084 A22 2.09940 -0.00024 0.00000 0.00607 0.00556 2.10497 A23 2.01543 0.00015 0.00000 -0.00095 -0.00035 2.01508 A24 2.12117 -0.00011 0.00000 -0.00930 -0.00940 2.11177 A25 1.98188 0.00139 0.00000 0.00378 0.00205 1.98394 A26 1.91602 -0.00150 0.00000 0.00289 0.00150 1.91752 A27 1.86869 -0.00026 0.00000 0.01174 0.01229 1.88099 A28 1.91755 0.00090 0.00000 -0.00608 -0.00366 1.91389 A29 1.83373 0.00145 0.00000 0.04254 0.04186 1.87559 A30 1.94458 -0.00198 0.00000 -0.05555 -0.05558 1.88900 A31 1.98690 -0.00078 0.00000 -0.00535 -0.00737 1.97953 A32 1.91389 -0.00028 0.00000 0.00405 0.00489 1.91878 A33 1.91847 -0.00031 0.00000 -0.00780 -0.00798 1.91049 A34 1.90934 0.00168 0.00000 0.01232 0.01281 1.92215 A35 1.91098 -0.00071 0.00000 -0.02607 -0.02557 1.88542 A36 1.81654 0.00052 0.00000 0.02565 0.02555 1.84208 A37 2.08748 0.00057 0.00000 -0.00823 -0.00903 2.07846 A38 2.02534 -0.00132 0.00000 0.00254 0.00289 2.02824 A39 2.07627 0.00127 0.00000 0.01349 0.01395 2.09022 A40 1.07426 0.00216 0.00000 0.00748 0.00661 1.08087 A41 1.87501 -0.00115 0.00000 -0.00335 -0.00302 1.87199 A42 1.62462 -0.00028 0.00000 -0.00377 -0.00345 1.62117 A43 2.06930 -0.00033 0.00000 -0.00565 -0.00626 2.06305 A44 2.10608 0.00042 0.00000 0.00298 0.00349 2.10957 A45 2.09665 0.00002 0.00000 0.00273 0.00278 2.09943 A46 2.06660 -0.00010 0.00000 -0.00055 -0.00086 2.06574 A47 2.10471 0.00020 0.00000 -0.00018 -0.00001 2.10470 A48 2.09802 -0.00001 0.00000 0.00113 0.00128 2.09931 A49 1.84901 0.00121 0.00000 0.06628 0.06365 1.91266 A50 1.98900 -0.00206 0.00000 0.10560 0.10518 2.09417 D1 0.07309 -0.00029 0.00000 -0.02553 -0.02550 0.04759 D2 -3.06780 -0.00032 0.00000 -0.02503 -0.02528 -3.09308 D3 -0.04714 0.00097 0.00000 -0.00186 -0.00199 -0.04913 D4 -2.76454 0.00003 0.00000 0.01592 0.01534 -2.74920 D5 3.09353 0.00102 0.00000 -0.00250 -0.00226 3.09127 D6 0.37614 0.00007 0.00000 0.01528 0.01507 0.39120 D7 -1.47725 0.00193 0.00000 0.04884 0.04853 -1.42872 D8 2.08854 0.00099 0.00000 0.06662 0.06586 2.15440 D9 -0.00038 -0.00214 0.00000 -0.09723 -0.09743 -0.09781 D10 2.37493 -0.00242 0.00000 -0.09738 -0.09810 2.27683 D11 -0.07103 -0.00044 0.00000 0.04210 0.04229 -0.02874 D12 3.06009 0.00053 0.00000 0.05130 0.05188 3.11197 D13 1.14456 -0.00139 0.00000 0.04083 0.03888 1.18344 D14 -2.00750 -0.00041 0.00000 0.05003 0.04848 -1.95903 D15 -0.37516 0.00229 0.00000 -0.06771 -0.06809 -0.44325 D16 0.04244 0.00077 0.00000 -0.04375 -0.04397 -0.00153 D17 2.63312 0.00258 0.00000 -0.01116 -0.01058 2.62253 D18 -3.08603 -0.00045 0.00000 -0.05521 -0.05599 3.14116 D19 -0.49535 0.00136 0.00000 -0.02262 -0.02261 -0.51796 D20 0.00233 -0.00082 0.00000 0.02708 0.02732 0.02965 D21 2.71863 -0.00062 0.00000 -0.00612 -0.00578 2.71285 D22 -2.54557 -0.00251 0.00000 -0.00690 -0.00705 -2.55262 D23 0.17073 -0.00232 0.00000 -0.04010 -0.04016 0.13058 D24 2.35212 -0.00203 0.00000 -0.00855 -0.00974 2.34238 D25 -1.45601 0.00157 0.00000 0.03009 0.02957 -1.42643 D26 -1.68392 0.00082 0.00000 -0.03077 -0.03050 -1.71442 D27 -1.31329 0.00101 0.00000 -0.02628 -0.02630 -1.33958 D28 1.95106 -0.00039 0.00000 -0.00269 -0.00243 1.94863 D29 2.32169 -0.00020 0.00000 0.00180 0.00177 2.32347 D30 -1.07632 0.00013 0.00000 -0.03170 -0.03025 -1.10657 D31 0.90583 0.00050 0.00000 -0.03584 -0.03532 0.87051 D32 3.05156 0.00010 0.00000 -0.03533 -0.03451 3.01705 D33 0.04194 -0.00037 0.00000 0.00948 0.01024 0.05218 D34 -2.02068 -0.00066 0.00000 -0.00587 -0.00506 -2.02574 D35 -1.11561 -0.00126 0.00000 -0.09838 -0.09872 -1.21433 D36 1.03844 -0.00023 0.00000 -0.10141 -0.10089 0.93755 D37 -3.13139 -0.00363 0.00000 -0.15977 -0.15964 2.99215 D38 0.54672 0.00015 0.00000 -0.07434 -0.07466 0.47206 D39 2.70077 0.00119 0.00000 -0.07737 -0.07682 2.62395 D40 -1.46906 -0.00222 0.00000 -0.13573 -0.13558 -1.60464 D41 -2.91506 -0.00055 0.00000 -0.08988 -0.08998 -3.00505 D42 -0.76101 0.00049 0.00000 -0.09291 -0.09215 -0.85316 D43 1.35234 -0.00292 0.00000 -0.15127 -0.15090 1.20144 D44 1.58020 0.00156 0.00000 0.01026 0.00977 1.58997 D45 -1.38369 0.00099 0.00000 0.00761 0.00699 -1.37670 D46 -0.56016 0.00014 0.00000 -0.00441 -0.00378 -0.56394 D47 2.75914 -0.00044 0.00000 -0.00706 -0.00656 2.75258 D48 2.92131 0.00084 0.00000 0.01030 0.01051 2.93183 D49 -0.04257 0.00026 0.00000 0.00765 0.00773 -0.03484 D50 -0.00273 -0.00034 0.00000 0.11552 0.11500 0.11228 D51 2.14258 0.00109 0.00000 0.13085 0.13017 2.27275 D52 -2.15367 0.00139 0.00000 0.15953 0.15911 -1.99456 D53 -2.15594 -0.00007 0.00000 0.11365 0.11435 -2.04159 D54 -0.01063 0.00136 0.00000 0.12898 0.12951 0.11888 D55 1.97630 0.00166 0.00000 0.15766 0.15846 2.13475 D56 2.03362 0.00097 0.00000 0.15819 0.15844 2.19206 D57 -2.10425 0.00240 0.00000 0.17351 0.17360 -1.93065 D58 -0.11732 0.00270 0.00000 0.20219 0.20254 0.08522 D59 -0.74749 0.00205 0.00000 0.10014 0.10238 -0.64512 D60 -1.32789 -0.00130 0.00000 0.06986 0.07069 -1.25720 D61 1.44386 0.00340 0.00000 0.10272 0.10348 1.54734 D62 0.86346 0.00005 0.00000 0.07244 0.07179 0.93525 D63 -2.81450 0.00457 0.00000 0.11823 0.11978 -2.69473 D64 2.88829 0.00121 0.00000 0.08795 0.08808 2.97637 D65 -0.54754 0.00092 0.00000 -0.09555 -0.09495 -0.64249 D66 3.05074 -0.00059 0.00000 -0.11699 -0.11683 2.93390 D67 -2.69534 0.00056 0.00000 -0.10636 -0.10578 -2.80113 D68 0.90294 -0.00095 0.00000 -0.12779 -0.12767 0.77527 D69 1.60748 -0.00058 0.00000 -0.12949 -0.12903 1.47845 D70 -1.07743 -0.00209 0.00000 -0.15093 -0.15092 -1.22834 D71 2.24937 -0.00121 0.00000 0.01837 0.01815 2.26752 D72 0.58550 -0.00101 0.00000 0.01603 0.01558 0.60107 D73 -2.71588 -0.00027 0.00000 0.01672 0.01595 -2.69993 D74 -1.36216 -0.00032 0.00000 0.03737 0.03767 -1.32449 D75 -3.02603 -0.00013 0.00000 0.03503 0.03510 -2.99094 D76 -0.04422 0.00062 0.00000 0.03572 0.03547 -0.00875 D77 -1.18273 -0.00100 0.00000 0.02845 0.02881 -1.15392 D78 1.78186 -0.00040 0.00000 0.03095 0.03144 1.81331 D79 -0.02082 0.00091 0.00000 0.03487 0.03431 0.01349 D80 2.94377 0.00151 0.00000 0.03737 0.03695 2.98072 D81 -3.00352 0.00013 0.00000 0.03414 0.03386 -2.96965 D82 -0.03893 0.00073 0.00000 0.03664 0.03650 -0.00243 Item Value Threshold Converged? Maximum Force 0.013051 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.261662 0.001800 NO RMS Displacement 0.059185 0.001200 NO Predicted change in Energy=-4.582578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610088 -1.743479 0.057299 2 8 0 -2.161229 -1.293662 1.266862 3 6 0 -2.521548 0.058761 1.087027 4 6 0 -2.143428 0.493911 -0.293470 5 6 0 -1.555444 -0.628678 -0.911429 6 1 0 -2.724809 1.269656 -0.794633 7 1 0 -1.512002 -0.799978 -1.989459 8 8 0 -3.051735 0.604660 2.041582 9 8 0 -1.295952 -2.923158 0.040708 10 6 0 0.643538 -0.331537 -0.803696 11 6 0 0.778146 -0.138534 0.666000 12 6 0 0.157365 1.158869 1.172484 13 6 0 -0.593519 1.904711 0.124126 14 6 0 -0.106386 1.912265 -1.183075 15 6 0 0.536994 0.763865 -1.655300 16 1 0 -0.511505 0.946581 2.050055 17 1 0 0.325133 -1.010978 1.208464 18 1 0 1.875566 -0.104754 0.908645 19 1 0 0.960525 -1.317951 -1.183540 20 1 0 -1.226801 2.734759 0.476676 21 1 0 -0.352402 2.732911 -1.871965 22 1 0 0.799144 0.673010 -2.719524 23 1 0 0.968038 1.833718 1.567190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403259 0.000000 3 C 2.266973 1.411106 0.000000 4 C 2.326672 2.372840 1.496028 0.000000 5 C 1.477903 2.356721 2.323737 1.409895 0.000000 6 H 3.323758 3.337362 2.246825 1.091306 2.232650 7 H 2.255888 3.356911 3.349833 2.224686 1.092420 8 O 3.395509 2.235356 1.220770 2.507939 3.532744 9 O 1.220901 2.215269 3.389500 3.536417 2.497706 10 C 2.795304 3.616576 3.707416 2.951080 2.221582 11 C 2.941093 3.214854 3.332292 3.139453 2.859050 12 C 3.576472 3.376344 2.897260 2.807996 3.236006 13 C 3.787766 3.740743 2.837605 2.137045 2.900989 14 C 4.142959 4.527974 3.797610 2.636791 2.937679 15 C 3.718835 4.478042 4.167998 3.018629 2.621225 16 H 3.523405 2.890272 2.399150 2.891400 3.513067 17 H 2.367872 2.503062 3.043466 3.257958 2.859488 18 H 3.944616 4.223451 4.403767 4.237427 3.919055 19 H 2.885967 3.968679 4.379001 3.702647 2.622831 20 H 4.514133 4.210194 3.034775 2.540617 3.653430 21 H 5.034074 5.416400 4.540033 3.273002 3.697326 22 H 4.399382 5.340683 5.088627 3.817925 3.241557 23 H 4.660777 4.434301 3.944394 3.865018 4.309862 6 7 8 9 10 6 H 0.000000 7 H 2.679906 0.000000 8 O 2.931419 4.537960 0.000000 9 O 4.507673 2.945530 4.419476 0.000000 10 C 3.729566 2.504361 4.756797 3.345316 0.000000 11 C 4.048104 3.568438 4.136732 3.528031 1.488414 12 C 3.491239 4.076978 3.370580 4.478392 2.522491 13 C 2.406202 3.553336 3.377810 4.879415 2.718818 14 C 2.723962 3.159474 4.558874 5.127770 2.396031 15 C 3.411147 2.599164 5.154732 4.453119 1.391577 16 H 3.618748 4.513218 2.563153 4.430317 3.333407 17 H 4.303003 3.694089 3.835051 2.765501 2.147512 18 H 5.094468 4.511979 5.105400 4.330732 2.121658 19 H 4.519806 2.651639 5.495096 3.027732 1.103529 20 H 2.450874 4.319436 3.211953 5.675110 3.813095 21 H 2.988322 3.720186 5.208810 6.044809 3.394692 22 H 4.059487 2.836210 6.123894 4.994070 2.168807 23 H 4.419671 5.073136 4.230155 5.484858 3.227185 11 12 13 14 15 11 C 0.000000 12 C 1.524844 0.000000 13 C 2.519910 1.489685 0.000000 14 C 2.899527 2.487132 1.395038 0.000000 15 C 2.502182 2.880366 2.397071 1.398484 0.000000 16 H 2.180890 1.123648 2.152659 3.398498 3.855177 17 H 1.122785 2.176621 3.243603 3.801450 3.375811 18 H 1.124432 2.149085 3.278689 3.517355 3.019949 19 H 2.201156 3.511489 3.809278 3.401852 2.176211 20 H 3.508770 2.209862 1.101960 2.164855 3.397163 21 H 3.995573 3.464987 2.174496 1.099342 2.171431 22 H 3.481497 3.974376 3.397491 2.171731 1.099795 23 H 2.176690 1.126235 2.127425 2.953729 3.422693 16 17 18 19 20 16 H 0.000000 17 H 2.289165 0.000000 18 H 2.847143 1.820707 0.000000 19 H 4.213207 2.493920 2.585805 0.000000 20 H 2.486915 4.120020 4.227778 4.895424 0.000000 21 H 4.312600 4.895386 4.554994 4.313606 2.506130 22 H 4.953940 4.299952 3.863575 2.519765 4.309403 23 H 1.791429 2.938420 2.239410 4.183251 2.611209 21 22 23 21 H 0.000000 22 H 2.507511 0.000000 23 H 3.792083 4.444286 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 -1.455496 -1.108116 -0.234817 2 8 0 -2.049837 0.049431 0.290521 3 6 0 -1.365272 1.156984 -0.253462 4 6 0 -0.259218 0.672154 -1.136460 5 6 0 -0.312104 -0.736114 -1.094159 6 1 0 0.056915 1.275884 -1.988821 7 1 0 0.067432 -1.401498 -1.873002 8 8 0 -1.777549 2.257756 0.076098 9 8 0 -1.979032 -2.157022 0.106220 10 6 0 1.269124 -1.386879 0.324166 11 6 0 0.853453 -0.593009 1.512595 12 6 0 1.041343 0.910427 1.340758 13 6 0 1.460171 1.301420 -0.034331 14 6 0 2.339584 0.476348 -0.735771 15 6 0 2.244982 -0.905599 -0.543336 16 1 0 0.097505 1.449556 1.625530 17 1 0 -0.218668 -0.813514 1.762753 18 1 0 1.490839 -0.915658 2.380917 19 1 0 1.022447 -2.461821 0.361914 20 1 0 1.413481 2.376871 -0.270002 21 1 0 2.983346 0.882952 -1.528738 22 1 0 2.812244 -1.595060 -1.185525 23 1 0 1.826393 1.275261 2.061172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224106 0.8890218 0.6821859 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 471.3893672864 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 0.014992 -0.002532 0.030840 Ang= 3.94 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) = -0.490820411384E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.003055118 -0.008847941 -0.001633128 2 8 -0.004846918 0.007965385 0.002774875 3 6 -0.001334534 0.002586827 0.001392939 4 6 -0.001796112 -0.005181531 0.003666291 5 6 -0.001269974 0.004116491 -0.002956089 6 1 0.000570668 0.001792763 -0.000712964 7 1 0.001652163 -0.001483226 0.000991422 8 8 -0.000032008 -0.000539754 -0.000760730 9 8 0.002021186 -0.003130500 -0.002566876 10 6 -0.001424250 0.000488785 -0.001318449 11 6 -0.000685855 0.005967640 -0.000340621 12 6 -0.001853120 -0.001262229 0.001264177 13 6 0.003357330 0.002316531 -0.001051602 14 6 0.000955908 0.000059636 0.000132741 15 6 -0.000201776 -0.001178511 0.000497865 16 1 -0.000222881 -0.000425911 0.000431151 17 1 0.002636708 -0.000752610 0.001337135 18 1 0.000871651 -0.003444566 -0.000020326 19 1 -0.000774595 0.001080642 -0.000514676 20 1 -0.000715990 -0.000463469 0.000950729 21 1 -0.000210755 -0.000086716 -0.000022652 22 1 0.000144470 0.000184529 0.000026907 23 1 0.000103566 0.000237734 -0.001568119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008847941 RMS 0.002387442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006655143 RMS 0.001138225 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08194 0.00352 0.00700 0.01069 0.01090 Eigenvalues --- 0.01333 0.01485 0.01641 0.01808 0.01927 Eigenvalues --- 0.02184 0.02331 0.02571 0.02804 0.03135 Eigenvalues --- 0.03594 0.03648 0.03960 0.04315 0.04834 Eigenvalues --- 0.05114 0.05360 0.05837 0.06201 0.06838 Eigenvalues --- 0.07224 0.07908 0.08307 0.08475 0.09675 Eigenvalues --- 0.10090 0.10892 0.11732 0.12874 0.13166 Eigenvalues --- 0.13735 0.15207 0.16206 0.19636 0.24506 Eigenvalues --- 0.26098 0.28350 0.28989 0.29798 0.30611 Eigenvalues --- 0.31208 0.32518 0.33173 0.33585 0.34490 Eigenvalues --- 0.35072 0.35752 0.36456 0.37649 0.40141 Eigenvalues --- 0.41539 0.43824 0.47728 0.66554 0.70653 Eigenvalues --- 0.75299 1.19171 1.20226 Eigenvectors required to have negative eigenvalues: R13 D21 D38 D72 D8 1 0.27155 0.19162 -0.18818 -0.18768 -0.18484 D22 D4 D24 D6 D39 1 -0.18273 -0.18171 -0.17525 -0.17247 -0.17120 RFO step: Lambda0=1.528857048D-05 Lambda=-1.33146902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01581275 RMS(Int)= 0.00022480 Iteration 2 RMS(Cart)= 0.00021137 RMS(Int)= 0.00010916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65178 0.00666 0.00000 0.01568 0.01571 2.66748 R2 2.79283 0.00330 0.00000 0.01907 0.01912 2.81195 R3 2.30717 0.00358 0.00000 -0.00047 -0.00047 2.30670 R4 4.47463 0.00092 0.00000 -0.00839 -0.00828 4.46635 R5 2.66660 -0.00068 0.00000 -0.00384 -0.00387 2.66274 R6 4.73010 0.00260 0.00000 0.01015 0.01015 4.74025 R7 2.82708 -0.00166 0.00000 -0.01675 -0.01673 2.81036 R8 2.30692 -0.00082 0.00000 -0.00078 -0.00078 2.30614 R9 2.66432 0.00117 0.00000 0.00068 0.00079 2.66511 R10 2.06227 0.00126 0.00000 0.00607 0.00620 2.06847 R11 2.06437 -0.00031 0.00000 -0.00272 -0.00269 2.06169 R12 5.14754 0.00121 0.00000 -0.04382 -0.04395 5.10359 R13 4.73256 -0.00024 0.00000 -0.02016 -0.02020 4.71236 R14 5.01087 -0.00145 0.00000 -0.04683 -0.04679 4.96408 R15 2.81269 0.00057 0.00000 0.00394 0.00391 2.81660 R16 2.62970 -0.00103 0.00000 -0.00035 -0.00033 2.62937 R17 2.08537 -0.00052 0.00000 -0.00327 -0.00329 2.08208 R18 2.88154 -0.00045 0.00000 -0.00148 -0.00152 2.88002 R19 2.12176 0.00170 0.00000 0.00225 0.00227 2.12402 R20 2.12487 0.00074 0.00000 0.00180 0.00180 2.12667 R21 2.81510 -0.00042 0.00000 0.00131 0.00123 2.81633 R22 2.12339 0.00055 0.00000 0.00128 0.00128 2.12467 R23 2.12827 -0.00033 0.00000 -0.00104 -0.00104 2.12723 R24 2.63624 -0.00028 0.00000 -0.00037 -0.00043 2.63581 R25 2.08240 0.00037 0.00000 -0.00012 -0.00012 2.08229 R26 2.64275 0.00004 0.00000 -0.00004 -0.00008 2.64267 R27 2.07746 0.00000 0.00000 0.00103 0.00103 2.07848 R28 2.07831 -0.00001 0.00000 -0.00038 -0.00038 2.07793 A1 1.91529 -0.00478 0.00000 -0.01900 -0.01895 1.89634 A2 2.00700 0.00489 0.00000 0.02626 0.02624 2.03324 A3 2.36090 -0.00011 0.00000 -0.00726 -0.00730 2.35360 A4 1.62593 -0.00069 0.00000 -0.01149 -0.01155 1.61437 A5 1.66617 0.00078 0.00000 0.00513 0.00501 1.67118 A6 1.87303 0.00332 0.00000 0.01455 0.01453 1.88756 A7 1.71371 0.00130 0.00000 0.00567 0.00561 1.71932 A8 1.90905 -0.00163 0.00000 -0.00725 -0.00728 1.90177 A9 2.02620 0.00075 0.00000 0.00098 0.00091 2.02711 A10 2.34794 0.00088 0.00000 0.00626 0.00618 2.35412 A11 1.85278 0.00247 0.00000 0.01365 0.01355 1.86633 A12 2.08965 -0.00093 0.00000 0.00714 0.00687 2.09651 A13 2.19799 -0.00088 0.00000 -0.00286 -0.00314 2.19486 A14 1.87327 0.00065 0.00000 -0.00206 -0.00201 1.87126 A15 2.12943 -0.00078 0.00000 -0.02332 -0.02325 2.10618 A16 2.18214 0.00035 0.00000 0.01463 0.01422 2.19636 A17 1.28813 0.00076 0.00000 0.03108 0.03109 1.31923 A18 1.09016 0.00018 0.00000 -0.01288 -0.01292 1.07723 A19 1.33644 0.00013 0.00000 -0.00132 -0.00142 1.33502 A20 2.17684 0.00015 0.00000 0.01276 0.01262 2.18946 A21 1.36084 0.00058 0.00000 0.02303 0.02317 1.38401 A22 2.10497 -0.00013 0.00000 -0.00809 -0.00828 2.09668 A23 2.01508 0.00024 0.00000 0.00692 0.00686 2.02194 A24 2.11177 -0.00021 0.00000 -0.00764 -0.00777 2.10400 A25 1.98394 0.00003 0.00000 0.00790 0.00780 1.99174 A26 1.91752 -0.00012 0.00000 -0.00647 -0.00655 1.91097 A27 1.88099 -0.00033 0.00000 -0.00618 -0.00641 1.87458 A28 1.91389 0.00039 0.00000 -0.01652 -0.01649 1.89740 A29 1.87559 0.00105 0.00000 0.02591 0.02587 1.90146 A30 1.88900 -0.00106 0.00000 -0.00420 -0.00407 1.88494 A31 1.97953 0.00001 0.00000 -0.00433 -0.00440 1.97513 A32 1.91878 -0.00016 0.00000 0.00287 0.00293 1.92171 A33 1.91049 -0.00004 0.00000 -0.00110 -0.00114 1.90935 A34 1.92215 0.00047 0.00000 0.00205 0.00203 1.92418 A35 1.88542 -0.00076 0.00000 -0.00433 -0.00428 1.88113 A36 1.84208 0.00050 0.00000 0.00539 0.00538 1.84746 A37 2.07846 0.00025 0.00000 0.00410 0.00391 2.08236 A38 2.02824 -0.00084 0.00000 -0.00629 -0.00655 2.02169 A39 2.09022 0.00086 0.00000 0.01557 0.01549 2.10571 A40 1.08087 0.00052 0.00000 0.01311 0.01309 1.09396 A41 1.87199 -0.00052 0.00000 -0.01296 -0.01310 1.85889 A42 1.62117 0.00007 0.00000 -0.00327 -0.00317 1.61799 A43 2.06305 -0.00006 0.00000 0.00668 0.00674 2.06979 A44 2.10957 0.00012 0.00000 -0.00434 -0.00436 2.10520 A45 2.09943 -0.00004 0.00000 -0.00291 -0.00296 2.09647 A46 2.06574 0.00015 0.00000 -0.00434 -0.00432 2.06142 A47 2.10470 0.00002 0.00000 0.00289 0.00285 2.10755 A48 2.09931 -0.00014 0.00000 0.00076 0.00076 2.10007 A49 1.91266 0.00038 0.00000 0.01181 0.01181 1.92447 A50 2.09417 -0.00143 0.00000 0.00599 0.00591 2.10008 D1 0.04759 -0.00028 0.00000 0.00521 0.00520 0.05279 D2 -3.09308 -0.00035 0.00000 0.00110 0.00099 -3.09209 D3 -0.04913 0.00048 0.00000 0.00132 0.00131 -0.04783 D4 -2.74920 -0.00011 0.00000 0.01890 0.01868 -2.73052 D5 3.09127 0.00057 0.00000 0.00663 0.00664 3.09791 D6 0.39120 -0.00003 0.00000 0.02421 0.02402 0.41522 D7 -1.42872 0.00095 0.00000 0.00026 0.00018 -1.42853 D8 2.15440 0.00035 0.00000 0.01785 0.01756 2.17196 D9 -0.09781 -0.00112 0.00000 -0.00943 -0.00937 -0.10719 D10 2.27683 -0.00123 0.00000 -0.01816 -0.01817 2.25867 D11 -0.02874 0.00001 0.00000 -0.00943 -0.00941 -0.03816 D12 3.11197 0.00023 0.00000 -0.02607 -0.02601 3.08597 D13 1.18344 -0.00054 0.00000 -0.01536 -0.01526 1.16818 D14 -1.95903 -0.00032 0.00000 -0.03200 -0.03186 -1.99089 D15 -0.44325 0.00114 0.00000 0.00326 0.00329 -0.43996 D16 -0.00153 0.00016 0.00000 0.00958 0.00954 0.00801 D17 2.62253 0.00105 0.00000 0.03801 0.03808 2.66061 D18 3.14116 -0.00012 0.00000 0.03054 0.03057 -3.11145 D19 -0.51796 0.00077 0.00000 0.05898 0.05911 -0.45884 D20 0.02965 -0.00024 0.00000 -0.00594 -0.00596 0.02369 D21 2.71285 0.00002 0.00000 -0.03656 -0.03683 2.67602 D22 -2.55262 -0.00128 0.00000 -0.04107 -0.04090 -2.59352 D23 0.13058 -0.00102 0.00000 -0.07168 -0.07177 0.05881 D24 2.34238 -0.00136 0.00000 -0.01799 -0.01792 2.32445 D25 -1.42643 0.00075 0.00000 0.02259 0.02244 -1.40399 D26 -1.71442 0.00028 0.00000 -0.01254 -0.01231 -1.72673 D27 -1.33958 0.00030 0.00000 -0.01616 -0.01613 -1.35571 D28 1.94863 -0.00041 0.00000 0.01510 0.01537 1.96400 D29 2.32347 -0.00040 0.00000 0.01147 0.01156 2.33502 D30 -1.10657 0.00022 0.00000 -0.00654 -0.00648 -1.11305 D31 0.87051 0.00044 0.00000 0.00829 0.00825 0.87876 D32 3.01705 0.00028 0.00000 0.00043 0.00050 3.01755 D33 0.05218 -0.00006 0.00000 0.02529 0.02546 0.07764 D34 -2.02574 -0.00030 0.00000 0.01787 0.01757 -2.00817 D35 -1.21433 -0.00056 0.00000 -0.00667 -0.00675 -1.22108 D36 0.93755 -0.00013 0.00000 -0.02752 -0.02766 0.90989 D37 2.99215 -0.00167 0.00000 -0.03969 -0.03969 2.95246 D38 0.47206 0.00024 0.00000 0.02781 0.02783 0.49990 D39 2.62395 0.00067 0.00000 0.00696 0.00692 2.63087 D40 -1.60464 -0.00086 0.00000 -0.00521 -0.00511 -1.60974 D41 -3.00505 -0.00012 0.00000 -0.00133 -0.00134 -3.00639 D42 -0.85316 0.00031 0.00000 -0.02218 -0.02225 -0.87541 D43 1.20144 -0.00122 0.00000 -0.03435 -0.03428 1.16716 D44 1.58997 0.00048 0.00000 0.01432 0.01430 1.60426 D45 -1.37670 0.00032 0.00000 0.01876 0.01875 -1.35795 D46 -0.56394 0.00000 0.00000 -0.01259 -0.01242 -0.57637 D47 2.75258 -0.00016 0.00000 -0.00816 -0.00797 2.74461 D48 2.93183 0.00029 0.00000 0.01538 0.01534 2.94716 D49 -0.03484 0.00013 0.00000 0.01982 0.01979 -0.01505 D50 0.11228 -0.00050 0.00000 -0.03196 -0.03202 0.08026 D51 2.27275 0.00000 0.00000 -0.03024 -0.03033 2.24243 D52 -1.99456 0.00049 0.00000 -0.02275 -0.02283 -2.01740 D53 -2.04159 -0.00066 0.00000 -0.01661 -0.01656 -2.05815 D54 0.11888 -0.00015 0.00000 -0.01488 -0.01487 0.10402 D55 2.13475 0.00033 0.00000 -0.00740 -0.00737 2.12738 D56 2.19206 -0.00019 0.00000 -0.01734 -0.01718 2.17488 D57 -1.93065 0.00031 0.00000 -0.01561 -0.01548 -1.94613 D58 0.08522 0.00080 0.00000 -0.00813 -0.00799 0.07723 D59 -0.64512 0.00086 0.00000 0.02279 0.02276 -0.62235 D60 -1.25720 -0.00109 0.00000 0.01451 0.01447 -1.24274 D61 1.54734 0.00108 0.00000 0.01675 0.01682 1.56416 D62 0.93525 -0.00087 0.00000 0.00847 0.00853 0.94378 D63 -2.69473 0.00194 0.00000 0.03626 0.03633 -2.65839 D64 2.97637 0.00000 0.00000 0.02798 0.02804 3.00441 D65 -0.64249 0.00060 0.00000 0.02660 0.02658 -0.61591 D66 2.93390 -0.00024 0.00000 -0.00905 -0.00894 2.92497 D67 -2.80113 0.00044 0.00000 0.02443 0.02440 -2.77672 D68 0.77527 -0.00040 0.00000 -0.01122 -0.01111 0.76416 D69 1.47845 0.00002 0.00000 0.01934 0.01931 1.49776 D70 -1.22834 -0.00082 0.00000 -0.01631 -0.01620 -1.24455 D71 2.26752 -0.00071 0.00000 -0.02294 -0.02307 2.24445 D72 0.60107 -0.00035 0.00000 -0.01011 -0.01018 0.59089 D73 -2.69993 -0.00030 0.00000 -0.01441 -0.01454 -2.71447 D74 -1.32449 -0.00027 0.00000 0.00837 0.00848 -1.31601 D75 -2.99094 0.00009 0.00000 0.02121 0.02138 -2.96956 D76 -0.00875 0.00014 0.00000 0.01691 0.01701 0.00826 D77 -1.15392 -0.00017 0.00000 -0.00350 -0.00331 -1.15722 D78 1.81331 0.00001 0.00000 -0.00770 -0.00752 1.80578 D79 0.01349 0.00019 0.00000 0.00634 0.00630 0.01980 D80 2.98072 0.00036 0.00000 0.00214 0.00209 2.98281 D81 -2.96965 0.00012 0.00000 0.01075 0.01079 -2.95887 D82 -0.00243 0.00030 0.00000 0.00655 0.00657 0.00414 Item Value Threshold Converged? Maximum Force 0.006655 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.086527 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-6.909945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602140 -1.758526 0.069938 2 8 0 -2.166650 -1.281073 1.272393 3 6 0 -2.535195 0.065264 1.080040 4 6 0 -2.142051 0.482628 -0.292163 5 6 0 -1.547435 -0.638223 -0.907882 6 1 0 -2.695812 1.275376 -0.805022 7 1 0 -1.516346 -0.836449 -1.980270 8 8 0 -3.097523 0.608034 2.017304 9 8 0 -1.275998 -2.934647 0.050764 10 6 0 0.626607 -0.330406 -0.809765 11 6 0 0.782811 -0.129162 0.658784 12 6 0 0.161819 1.161322 1.180051 13 6 0 -0.577902 1.920849 0.132659 14 6 0 -0.099663 1.919587 -1.177601 15 6 0 0.530441 0.767651 -1.658896 16 1 0 -0.514043 0.940706 2.051054 17 1 0 0.324776 -0.996897 1.207036 18 1 0 1.885825 -0.120002 0.881874 19 1 0 0.945578 -1.311424 -1.196808 20 1 0 -1.218192 2.740668 0.496124 21 1 0 -0.348235 2.741044 -1.865475 22 1 0 0.784214 0.677919 -2.725035 23 1 0 0.972717 1.830730 1.581921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411571 0.000000 3 C 2.284099 1.409059 0.000000 4 C 2.333537 2.357771 1.487177 0.000000 5 C 1.488020 2.355905 2.328605 1.410315 0.000000 6 H 3.341592 3.336330 2.245802 1.094589 2.234102 7 H 2.249653 3.346701 3.349125 2.231855 1.090997 8 O 3.410134 2.233862 1.220359 2.502457 3.537322 9 O 1.220654 2.240524 3.412397 3.541951 2.503247 10 C 2.789394 3.611293 3.704714 2.931622 2.197916 11 C 2.947806 3.225327 3.350287 3.135826 2.853705 12 C 3.587397 3.375735 2.912941 2.817065 3.243359 13 C 3.819791 3.751722 2.858623 2.166914 2.927725 14 C 4.164410 4.529805 3.803587 2.649566 2.951472 15 C 3.730730 4.479289 4.170521 3.015197 2.618792 16 H 3.520601 2.876408 2.407140 2.889794 3.509447 17 H 2.363488 2.508432 3.053481 3.243737 2.847227 18 H 3.938261 4.233574 4.429335 4.238551 3.906284 19 H 2.880176 3.972889 4.381220 3.683811 2.598421 20 H 4.535615 4.204351 3.038625 2.563914 3.673764 21 H 5.056108 5.415743 4.540776 3.285351 3.711402 22 H 4.409403 5.340851 5.086494 3.810517 3.235871 23 H 4.668912 4.431112 3.959066 3.877029 4.318103 6 7 8 9 10 6 H 0.000000 7 H 2.689266 0.000000 8 O 2.927839 4.535113 0.000000 9 O 4.524659 2.930068 4.442502 0.000000 10 C 3.690125 2.493674 4.768871 3.338037 0.000000 11 C 4.026943 3.570852 4.176844 3.532582 1.490482 12 C 3.481318 4.098165 3.410342 4.485484 2.529950 13 C 2.404459 3.598311 3.409378 4.906108 2.721609 14 C 2.700705 3.201094 4.573266 5.143563 2.392748 15 C 3.375736 2.620259 5.167403 4.460177 1.391403 16 H 3.609611 4.518237 2.605029 4.427200 3.331830 17 H 4.282004 3.684344 3.865808 2.766644 2.145414 18 H 5.077804 4.503325 5.162654 4.313942 2.119326 19 H 4.483832 2.626877 5.510128 3.021042 1.101790 20 H 2.454266 4.360871 3.223973 5.693057 3.813151 21 H 2.963757 3.765118 5.213856 6.061863 3.390965 22 H 4.019202 2.853167 6.128830 5.000018 2.170212 23 H 4.411804 5.098871 4.272166 5.487256 3.241984 11 12 13 14 15 11 C 0.000000 12 C 1.524040 0.000000 13 C 2.516126 1.490335 0.000000 14 C 2.889368 2.490355 1.394811 0.000000 15 C 2.497921 2.889720 2.401658 1.398439 0.000000 16 H 2.182856 1.124325 2.155226 3.399138 3.858060 17 H 1.123985 2.164530 3.237647 3.791112 3.371869 18 H 1.125386 2.168616 3.285780 3.513336 3.013388 19 H 2.206232 3.518268 3.812619 3.395929 2.169889 20 H 3.502341 2.206019 1.101898 2.174083 3.405088 21 H 3.986130 3.468560 2.172097 1.099886 2.170029 22 H 3.478738 3.983812 3.400978 2.171988 1.099593 23 H 2.174723 1.125683 2.124359 2.961901 3.439279 16 17 18 19 20 16 H 0.000000 17 H 2.273827 0.000000 18 H 2.872534 1.819766 0.000000 19 H 4.213216 2.502557 2.573804 0.000000 20 H 2.480624 4.105550 4.238768 4.895648 0.000000 21 H 4.313689 4.885230 4.552421 4.306224 2.516739 22 H 4.956366 4.298521 3.854870 2.513763 4.317456 23 H 1.795184 2.925037 2.264771 4.194663 2.609027 21 22 23 21 H 0.000000 22 H 2.505547 0.000000 23 H 3.802384 4.462553 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 -1.466393 -1.114772 -0.223019 2 8 0 -2.046279 0.062146 0.297682 3 6 0 -1.366034 1.166937 -0.252000 4 6 0 -0.268017 0.672922 -1.124928 5 6 0 -0.317912 -0.736079 -1.090075 6 1 0 0.079890 1.279986 -1.966687 7 1 0 0.031124 -1.407313 -1.876137 8 8 0 -1.791785 2.268294 0.056261 9 8 0 -1.978894 -2.169881 0.114747 10 6 0 1.261270 -1.387521 0.292908 11 6 0 0.870013 -0.607861 1.501455 12 6 0 1.048420 0.898634 1.355375 13 6 0 1.478935 1.308253 -0.011362 14 6 0 2.345159 0.484405 -0.729990 15 6 0 2.242439 -0.900469 -0.565049 16 1 0 0.099067 1.429631 1.639769 17 1 0 -0.204386 -0.820979 1.753620 18 1 0 1.506243 -0.969960 2.356200 19 1 0 1.021174 -2.462579 0.316282 20 1 0 1.417168 2.386200 -0.231349 21 1 0 2.985342 0.899914 -1.521992 22 1 0 2.802921 -1.580942 -1.222256 23 1 0 1.829840 1.254879 2.083135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168516 0.8863406 0.6779762 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 470.8789283999 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002283 -0.001252 0.000275 Ang= -0.30 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) = -0.496685912046E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000507391 0.002360918 0.000158892 2 8 -0.000989694 -0.002955256 0.000383315 3 6 -0.000632766 -0.001037327 -0.000454309 4 6 -0.001224987 -0.001922801 -0.004653936 5 6 -0.003582418 0.000224631 0.003049795 6 1 0.001188840 -0.000288363 0.000422076 7 1 0.001884131 0.000143561 -0.000398800 8 8 0.000331131 0.000163100 0.000621762 9 8 -0.000707722 0.001253359 0.000852330 10 6 0.000945123 0.002443245 -0.000520410 11 6 -0.002195713 0.001376645 -0.000033437 12 6 -0.000194088 -0.000416677 -0.001339876 13 6 0.004543667 0.000265222 -0.001615947 14 6 -0.001374900 0.002367914 0.002252836 15 6 -0.000950335 -0.000918653 0.000856746 16 1 0.000166030 -0.000309278 -0.000179030 17 1 0.003364537 -0.001233067 0.001183850 18 1 -0.000583876 -0.001324956 0.000514959 19 1 -0.000596610 -0.000415687 0.000041751 20 1 -0.000285581 -0.000166764 -0.000405055 21 1 -0.000040519 -0.000117236 0.000097775 22 1 0.000166608 0.000211740 -0.000004711 23 1 0.000261752 0.000295729 -0.000830577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653936 RMS 0.001464117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642916 RMS 0.000732705 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08311 0.00161 0.00415 0.01058 0.01103 Eigenvalues --- 0.01296 0.01524 0.01627 0.01817 0.01921 Eigenvalues --- 0.02126 0.02362 0.02663 0.02885 0.03178 Eigenvalues --- 0.03487 0.03682 0.04021 0.04325 0.04815 Eigenvalues --- 0.05204 0.05364 0.05856 0.06142 0.06795 Eigenvalues --- 0.07331 0.07923 0.08214 0.08425 0.09751 Eigenvalues --- 0.10090 0.10889 0.12009 0.12843 0.13136 Eigenvalues --- 0.13726 0.15186 0.16127 0.19607 0.24675 Eigenvalues --- 0.26088 0.28446 0.28989 0.29849 0.30629 Eigenvalues --- 0.31174 0.32526 0.33175 0.33550 0.34556 Eigenvalues --- 0.35150 0.35746 0.36459 0.37651 0.40121 Eigenvalues --- 0.41553 0.43834 0.47746 0.66629 0.70653 Eigenvalues --- 0.75347 1.19184 1.20237 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.25008 0.21266 -0.20277 0.19642 -0.19261 D24 D8 D38 D39 D4 1 0.18142 0.17486 0.16948 0.16817 0.16559 RFO step: Lambda0=1.307854298D-04 Lambda=-1.09380907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03082105 RMS(Int)= 0.00109619 Iteration 2 RMS(Cart)= 0.00118240 RMS(Int)= 0.00062289 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00062288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66748 -0.00172 0.00000 -0.02410 -0.02526 2.64222 R2 2.81195 -0.00064 0.00000 -0.00412 -0.00406 2.80789 R3 2.30670 -0.00141 0.00000 -0.00057 -0.00057 2.30614 R4 4.46635 0.00049 0.00000 0.04741 0.04875 4.51509 R5 2.66274 0.00042 0.00000 0.00631 0.00624 2.66897 R6 4.74025 0.00185 0.00000 0.09645 0.09646 4.83671 R7 2.81036 0.00179 0.00000 -0.00727 -0.00702 2.80333 R8 2.30614 0.00040 0.00000 0.00007 0.00007 2.30622 R9 2.66511 -0.00312 0.00000 -0.00133 -0.00107 2.66404 R10 2.06847 -0.00074 0.00000 -0.00680 -0.00668 2.06179 R11 2.06169 0.00056 0.00000 0.00332 0.00320 2.06488 R12 5.10359 0.00128 0.00000 -0.08706 -0.08722 5.01638 R13 4.71236 0.00014 0.00000 -0.07957 -0.08054 4.63182 R14 4.96408 -0.00049 0.00000 -0.10154 -0.10125 4.86283 R15 2.81660 -0.00023 0.00000 0.00943 0.00949 2.82609 R16 2.62937 -0.00002 0.00000 0.01114 0.01156 2.64093 R17 2.08208 0.00025 0.00000 0.00483 0.00474 2.08682 R18 2.88002 -0.00128 0.00000 0.01266 0.01223 2.89224 R19 2.12402 0.00120 0.00000 0.00582 0.00601 2.13003 R20 2.12667 -0.00048 0.00000 -0.00218 -0.00218 2.12449 R21 2.81633 -0.00115 0.00000 -0.00624 -0.00680 2.80953 R22 2.12467 -0.00018 0.00000 0.00067 0.00067 2.12533 R23 2.12723 0.00007 0.00000 0.00061 0.00061 2.12784 R24 2.63581 -0.00364 0.00000 -0.01106 -0.01114 2.62467 R25 2.08229 -0.00009 0.00000 -0.00046 -0.00046 2.08182 R26 2.64267 0.00029 0.00000 -0.00511 -0.00470 2.63797 R27 2.07848 -0.00014 0.00000 -0.00095 -0.00095 2.07753 R28 2.07793 0.00003 0.00000 -0.00025 -0.00025 2.07768 A1 1.89634 0.00134 0.00000 0.02440 0.02489 1.92123 A2 2.03324 -0.00155 0.00000 -0.02082 -0.02134 2.01190 A3 2.35360 0.00021 0.00000 -0.00358 -0.00355 2.35005 A4 1.61437 0.00034 0.00000 0.00881 0.00834 1.62271 A5 1.67118 -0.00075 0.00000 -0.02705 -0.02685 1.64433 A6 1.88756 -0.00171 0.00000 -0.01349 -0.01352 1.87404 A7 1.71932 -0.00028 0.00000 0.01357 0.01318 1.73250 A8 1.90177 0.00071 0.00000 0.00045 0.00045 1.90222 A9 2.02711 -0.00060 0.00000 -0.00610 -0.00610 2.02101 A10 2.35412 -0.00010 0.00000 0.00552 0.00550 2.35962 A11 1.86633 -0.00101 0.00000 0.00821 0.00781 1.87414 A12 2.09651 0.00069 0.00000 0.02393 0.02304 2.11955 A13 2.19486 0.00068 0.00000 0.00658 0.00466 2.19952 A14 1.87126 0.00066 0.00000 -0.01986 -0.01999 1.85127 A15 2.10618 0.00049 0.00000 -0.01960 -0.02075 2.08543 A16 2.19636 -0.00092 0.00000 -0.00039 -0.00290 2.19345 A17 1.31923 0.00113 0.00000 0.06597 0.06517 1.38440 A18 1.07723 0.00068 0.00000 -0.03861 -0.03971 1.03752 A19 1.33502 0.00040 0.00000 -0.01203 -0.01336 1.32165 A20 2.18946 0.00002 0.00000 0.03191 0.03103 2.22048 A21 1.38401 0.00022 0.00000 0.04923 0.04873 1.43275 A22 2.09668 0.00011 0.00000 0.00829 0.00624 2.10292 A23 2.02194 -0.00040 0.00000 -0.01495 -0.01540 2.00654 A24 2.10400 0.00040 0.00000 -0.02108 -0.02174 2.08227 A25 1.99174 -0.00107 0.00000 -0.04115 -0.04012 1.95162 A26 1.91097 0.00025 0.00000 0.05892 0.05907 1.97004 A27 1.87458 0.00044 0.00000 0.00236 0.00233 1.87691 A28 1.89740 0.00117 0.00000 -0.01171 -0.01194 1.88546 A29 1.90146 0.00009 0.00000 0.03098 0.03055 1.93201 A30 1.88494 -0.00093 0.00000 -0.04024 -0.03967 1.84526 A31 1.97513 0.00074 0.00000 0.02518 0.02483 1.99995 A32 1.92171 -0.00068 0.00000 -0.00113 -0.00070 1.92101 A33 1.90935 0.00004 0.00000 -0.00898 -0.00904 1.90030 A34 1.92418 0.00007 0.00000 -0.01997 -0.01986 1.90433 A35 1.88113 -0.00062 0.00000 -0.00795 -0.00783 1.87330 A36 1.84746 0.00043 0.00000 0.01189 0.01176 1.85923 A37 2.08236 0.00114 0.00000 0.01499 0.01421 2.09658 A38 2.02169 0.00007 0.00000 0.00301 0.00238 2.02407 A39 2.10571 -0.00102 0.00000 0.00433 0.00393 2.10964 A40 1.09396 0.00121 0.00000 0.02481 0.02456 1.11852 A41 1.85889 -0.00134 0.00000 -0.03351 -0.03398 1.82491 A42 1.61799 0.00020 0.00000 0.01574 0.01607 1.63407 A43 2.06979 -0.00084 0.00000 -0.01623 -0.01613 2.05366 A44 2.10520 0.00040 0.00000 0.00899 0.00867 2.11387 A45 2.09647 0.00048 0.00000 0.00890 0.00902 2.10548 A46 2.06142 0.00032 0.00000 0.00466 0.00470 2.06612 A47 2.10755 -0.00004 0.00000 -0.00444 -0.00444 2.10311 A48 2.10007 -0.00027 0.00000 -0.00132 -0.00144 2.09863 A49 1.92447 -0.00030 0.00000 -0.06689 -0.06758 1.85688 A50 2.10008 0.00034 0.00000 -0.04984 -0.05111 2.04897 D1 0.05279 -0.00009 0.00000 0.00363 0.00336 0.05615 D2 -3.09209 0.00015 0.00000 0.00384 0.00360 -3.08849 D3 -0.04783 0.00016 0.00000 -0.00997 -0.00959 -0.05742 D4 -2.73052 -0.00001 0.00000 0.06720 0.06681 -2.66371 D5 3.09791 -0.00015 0.00000 -0.01021 -0.00987 3.08804 D6 0.41522 -0.00032 0.00000 0.06697 0.06653 0.48175 D7 -1.42853 -0.00082 0.00000 -0.04072 -0.04045 -1.46898 D8 2.17196 -0.00099 0.00000 0.03645 0.03595 2.20791 D9 -0.10719 0.00005 0.00000 0.00965 0.00906 -0.09813 D10 2.25867 0.00020 0.00000 0.00320 0.00269 2.26136 D11 -0.03816 -0.00006 0.00000 0.00425 0.00442 -0.03374 D12 3.08597 0.00057 0.00000 -0.00172 -0.00151 3.08446 D13 1.16818 -0.00049 0.00000 -0.00364 -0.00354 1.16463 D14 -1.99089 0.00014 0.00000 -0.00962 -0.00947 -2.00035 D15 -0.43996 0.00012 0.00000 -0.04555 -0.04491 -0.48487 D16 0.00801 0.00022 0.00000 -0.01011 -0.01009 -0.00208 D17 2.66061 0.00102 0.00000 0.06007 0.06033 2.72094 D18 -3.11145 -0.00058 0.00000 -0.00236 -0.00233 -3.11378 D19 -0.45884 0.00022 0.00000 0.06782 0.06809 -0.39076 D20 0.02369 -0.00027 0.00000 0.01137 0.01099 0.03468 D21 2.67602 0.00042 0.00000 -0.07784 -0.07805 2.59797 D22 -2.59352 -0.00108 0.00000 -0.07021 -0.07025 -2.66378 D23 0.05881 -0.00039 0.00000 -0.15942 -0.15930 -0.10049 D24 2.32445 -0.00052 0.00000 -0.03243 -0.03226 2.29219 D25 -1.40399 -0.00005 0.00000 0.05380 0.05438 -1.34961 D26 -1.72673 0.00028 0.00000 -0.05011 -0.04884 -1.77557 D27 -1.35571 0.00054 0.00000 -0.05437 -0.05346 -1.40918 D28 1.96400 -0.00046 0.00000 0.04906 0.04979 2.01379 D29 2.33502 -0.00021 0.00000 0.04481 0.04516 2.38018 D30 -1.11305 0.00003 0.00000 0.00516 0.00508 -1.10796 D31 0.87876 -0.00022 0.00000 0.00366 0.00341 0.88217 D32 3.01755 0.00004 0.00000 0.01100 0.01060 3.02815 D33 0.07764 -0.00013 0.00000 0.07738 0.07744 0.15508 D34 -2.00817 -0.00042 0.00000 0.02615 0.02470 -1.98347 D35 -1.22108 -0.00115 0.00000 -0.04940 -0.05044 -1.27152 D36 0.90989 -0.00019 0.00000 -0.04915 -0.05112 0.85877 D37 2.95246 -0.00091 0.00000 -0.06422 -0.06523 2.88723 D38 0.49990 -0.00074 0.00000 0.04891 0.04870 0.54859 D39 2.63087 0.00022 0.00000 0.04916 0.04801 2.67889 D40 -1.60974 -0.00050 0.00000 0.03408 0.03391 -1.57584 D41 -3.00639 -0.00034 0.00000 -0.03593 -0.03609 -3.04248 D42 -0.87541 0.00063 0.00000 -0.03568 -0.03677 -0.91218 D43 1.16716 -0.00009 0.00000 -0.05075 -0.05088 1.11628 D44 1.60426 0.00033 0.00000 0.01990 0.01999 1.62425 D45 -1.35795 0.00025 0.00000 0.02694 0.02737 -1.33058 D46 -0.57637 0.00016 0.00000 -0.04723 -0.04780 -0.62417 D47 2.74461 0.00008 0.00000 -0.04018 -0.04042 2.70419 D48 2.94716 -0.00009 0.00000 0.03994 0.03894 2.98610 D49 -0.01505 -0.00017 0.00000 0.04699 0.04631 0.03127 D50 0.08026 0.00011 0.00000 -0.04407 -0.04391 0.03635 D51 2.24243 0.00023 0.00000 -0.05273 -0.05238 2.19005 D52 -2.01740 0.00039 0.00000 -0.04422 -0.04381 -2.06121 D53 -2.05815 -0.00035 0.00000 -0.08325 -0.08360 -2.14175 D54 0.10402 -0.00024 0.00000 -0.09191 -0.09207 0.01195 D55 2.12738 -0.00008 0.00000 -0.08339 -0.08351 2.04387 D56 2.17488 0.00005 0.00000 -0.04586 -0.04614 2.12875 D57 -1.94613 0.00016 0.00000 -0.05452 -0.05461 -2.00074 D58 0.07723 0.00032 0.00000 -0.04600 -0.04604 0.03118 D59 -0.62235 -0.00010 0.00000 0.03544 0.03490 -0.58745 D60 -1.24274 0.00079 0.00000 0.07776 0.07574 -1.16700 D61 1.56416 -0.00048 0.00000 0.01523 0.01547 1.57962 D62 0.94378 0.00041 0.00000 0.05755 0.05630 1.00008 D63 -2.65839 -0.00024 0.00000 0.02324 0.02373 -2.63467 D64 3.00441 0.00064 0.00000 0.06557 0.06456 3.06897 D65 -0.61591 -0.00027 0.00000 0.02870 0.02910 -0.58681 D66 2.92497 -0.00052 0.00000 -0.02990 -0.02960 2.89537 D67 -2.77672 0.00003 0.00000 0.02700 0.02730 -2.74943 D68 0.76416 -0.00023 0.00000 -0.03160 -0.03140 0.73275 D69 1.49776 -0.00018 0.00000 0.02783 0.02791 1.52567 D70 -1.24455 -0.00043 0.00000 -0.03078 -0.03079 -1.27533 D71 2.24445 -0.00116 0.00000 -0.04880 -0.04901 2.19544 D72 0.59089 -0.00052 0.00000 -0.02766 -0.02714 0.56375 D73 -2.71447 -0.00026 0.00000 -0.01535 -0.01525 -2.72972 D74 -1.31601 -0.00061 0.00000 0.01254 0.01240 -1.30360 D75 -2.96956 0.00003 0.00000 0.03368 0.03427 -2.93529 D76 0.00826 0.00030 0.00000 0.04599 0.04617 0.05442 D77 -1.15722 -0.00028 0.00000 0.01568 0.01590 -1.14132 D78 1.80578 -0.00017 0.00000 0.00832 0.00822 1.81400 D79 0.01980 0.00040 0.00000 0.02684 0.02675 0.04655 D80 2.98281 0.00051 0.00000 0.01949 0.01907 3.00187 D81 -2.95887 0.00014 0.00000 0.01458 0.01493 -2.94393 D82 0.00414 0.00025 0.00000 0.00722 0.00725 0.01139 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.115274 0.001800 NO RMS Displacement 0.030497 0.001200 NO Predicted change in Energy=-6.275058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589645 -1.746758 0.101579 2 8 0 -2.179832 -1.282966 1.281220 3 6 0 -2.558847 0.060050 1.063474 4 6 0 -2.143736 0.463371 -0.302421 5 6 0 -1.512061 -0.648363 -0.896079 6 1 0 -2.642570 1.276428 -0.832043 7 1 0 -1.514717 -0.888757 -1.961993 8 8 0 -3.150540 0.600759 1.983748 9 8 0 -1.257780 -2.921077 0.111765 10 6 0 0.577366 -0.321554 -0.817824 11 6 0 0.786338 -0.149952 0.653032 12 6 0 0.164521 1.150247 1.168091 13 6 0 -0.552114 1.944682 0.135766 14 6 0 -0.098772 1.952229 -1.177058 15 6 0 0.510196 0.792311 -1.659168 16 1 0 -0.538658 0.931448 2.018130 17 1 0 0.364091 -1.002172 1.257950 18 1 0 1.894592 -0.162280 0.841491 19 1 0 0.918900 -1.288523 -1.227453 20 1 0 -1.206290 2.747010 0.512547 21 1 0 -0.338970 2.782649 -1.856284 22 1 0 0.765710 0.702929 -2.724786 23 1 0 0.980420 1.803257 1.587343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398205 0.000000 3 C 2.264763 1.412359 0.000000 4 C 2.314067 2.357735 1.483460 0.000000 5 C 1.485871 2.364164 2.331836 1.409751 0.000000 6 H 3.334659 3.351194 2.253790 1.091052 2.233152 7 H 2.236092 3.334098 3.338247 2.231165 1.092688 8 O 3.389659 2.232540 1.220398 2.501818 3.540950 9 O 1.220355 2.213869 3.389049 3.522920 2.499128 10 C 2.751807 3.596171 3.677056 2.878567 2.116279 11 C 2.915336 3.236744 3.376808 3.142355 2.816168 12 C 3.550659 3.380726 2.935338 2.821747 3.210409 13 C 3.834627 3.791997 2.905074 2.218006 2.951285 14 C 4.188092 4.565132 3.827832 2.676484 2.973115 15 C 3.735830 4.493207 4.167494 2.998720 2.597570 16 H 3.456954 2.853089 2.398306 2.860128 3.454843 17 H 2.389285 2.559479 3.116040 3.297237 2.878362 18 H 3.898454 4.248557 4.464508 4.243592 3.854960 19 H 2.875604 3.986930 4.377410 3.647542 2.535584 20 H 4.528775 4.216556 3.058216 2.599612 3.688669 21 H 5.090475 5.455449 4.567864 3.324262 3.750997 22 H 4.420068 5.354259 5.081032 3.793431 3.218447 23 H 4.627670 4.427829 3.979902 3.889325 4.288390 6 7 8 9 10 6 H 0.000000 7 H 2.690141 0.000000 8 O 2.939939 4.523654 0.000000 9 O 4.519675 2.914930 4.414770 0.000000 10 C 3.594682 2.451052 4.753604 3.315029 0.000000 11 C 3.999678 3.560765 4.222959 3.485761 1.495505 12 C 3.449090 4.095705 3.457870 4.440095 2.506092 13 C 2.398588 3.654527 3.460201 4.916722 2.705713 14 C 2.654553 3.269896 4.596788 5.172376 2.399229 15 C 3.295214 2.649144 5.168028 4.477856 1.397522 16 H 3.559346 4.484107 2.632958 4.358133 3.295172 17 H 4.312783 3.729720 3.930496 2.761594 2.194895 18 H 5.045437 4.473330 5.228799 4.252166 2.124565 19 H 4.406743 2.573296 5.517385 3.032602 1.104296 20 H 2.456306 4.408773 3.248221 5.682472 3.790435 21 H 2.936723 3.856524 5.235591 6.103271 3.399139 22 H 3.940526 2.883690 6.125173 5.027321 2.172911 23 H 4.388284 5.105921 4.320645 5.431961 3.234517 11 12 13 14 15 11 C 0.000000 12 C 1.530510 0.000000 13 C 2.538998 1.486738 0.000000 14 C 2.924348 2.492434 1.388914 0.000000 15 C 2.512048 2.870715 2.382907 1.395951 0.000000 16 H 2.188272 1.124677 2.137784 3.383005 3.826483 17 H 1.127163 2.163518 3.283698 3.856422 3.427986 18 H 1.124231 2.196029 3.305103 3.538246 3.013485 19 H 2.202304 3.500760 3.804715 3.397155 2.164090 20 H 3.518905 2.204203 1.101653 2.170954 3.388734 21 H 4.020340 3.473483 2.171608 1.099382 2.172874 22 H 3.483890 3.964344 3.385464 2.168765 1.099463 23 H 2.173851 1.126004 2.115594 2.971323 3.432631 16 17 18 19 20 16 H 0.000000 17 H 2.265329 0.000000 18 H 2.915721 1.794796 0.000000 19 H 4.193633 2.562623 2.549691 0.000000 20 H 2.451280 4.132564 4.264697 4.881553 0.000000 21 H 4.298593 4.951526 4.575958 4.307216 2.522870 22 H 4.924313 4.350960 3.839439 2.496268 4.306667 23 H 1.803670 2.891158 2.292453 4.181622 2.612959 21 22 23 21 H 0.000000 22 H 2.509950 0.000000 23 H 3.815569 4.455478 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 -1.462897 -1.091693 -0.230581 2 8 0 -2.059010 0.062335 0.286957 3 6 0 -1.371125 1.171092 -0.253626 4 6 0 -0.266029 0.681129 -1.113481 5 6 0 -0.298692 -0.727825 -1.079133 6 1 0 0.144034 1.294047 -1.917580 7 1 0 0.002475 -1.392251 -1.892646 8 8 0 -1.809579 2.268369 0.051516 9 8 0 -1.987375 -2.142542 0.100937 10 6 0 1.235764 -1.377503 0.225475 11 6 0 0.853655 -0.676363 1.489963 12 6 0 1.044416 0.838267 1.380571 13 6 0 1.514710 1.308114 0.050738 14 6 0 2.373904 0.519364 -0.703413 15 6 0 2.248728 -0.866366 -0.590435 16 1 0 0.086742 1.367581 1.640546 17 1 0 -0.213772 -0.872454 1.794339 18 1 0 1.488537 -1.098117 2.316366 19 1 0 1.026339 -2.461676 0.212083 20 1 0 1.430933 2.390628 -0.135771 21 1 0 3.027222 0.962303 -1.468671 22 1 0 2.812876 -1.529880 -1.261482 23 1 0 1.807718 1.165228 2.141065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291482 0.8805978 0.6768194 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 471.0485210582 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010269 0.002600 0.001051 Ang= -1.22 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) = -0.487051985352E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.005299917 -0.010525264 -0.001432853 2 8 -0.004878434 0.005890818 0.004844097 3 6 -0.003335870 0.001224067 0.000924691 4 6 0.002743938 0.007092905 -0.002421417 5 6 -0.003503053 -0.000367435 0.000519575 6 1 -0.002033397 -0.000452973 0.000338014 7 1 0.002082491 0.001110110 -0.001093113 8 8 0.000577102 0.001033518 0.000593620 9 8 0.002111996 -0.004491105 -0.002364894 10 6 0.003406564 -0.004402219 0.001851770 11 6 -0.007020329 0.008171822 -0.001211796 12 6 0.004256362 -0.001844779 0.002727498 13 6 -0.003002018 -0.002643939 0.002273678 14 6 0.001941848 0.000106281 -0.001322749 15 6 -0.000640518 -0.000461512 -0.000278731 16 1 0.001479826 -0.000739159 0.000817959 17 1 0.001174131 -0.000804899 -0.005092133 18 1 -0.000211591 0.002267304 0.000060778 19 1 -0.001396486 -0.000407827 0.000218198 20 1 0.000419049 0.000529356 -0.000005168 21 1 0.000059316 -0.000113522 -0.000010327 22 1 0.000419952 -0.000186648 -0.000140150 23 1 0.000049203 0.000015099 0.000203451 ------------------------------------------------------------------- Cartesian Forces: Max 0.010525264 RMS 0.002957955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007470489 RMS 0.001605337 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 --- -0.08335 -0.00068 0.00664 0.01074 0.01109 Eigenvalues --- 0.01307 0.01533 0.01669 0.01898 0.01933 Eigenvalues --- 0.02136 0.02443 0.02650 0.03020 0.03182 Eigenvalues --- 0.03511 0.03679 0.04084 0.04326 0.04799 Eigenvalues --- 0.05263 0.05464 0.05852 0.06156 0.06816 Eigenvalues --- 0.07252 0.07851 0.08107 0.08430 0.09965 Eigenvalues --- 0.10275 0.10916 0.12417 0.12863 0.13172 Eigenvalues --- 0.13712 0.15166 0.16108 0.19496 0.24820 Eigenvalues --- 0.26033 0.28723 0.28958 0.29828 0.30630 Eigenvalues --- 0.31156 0.32528 0.33166 0.33574 0.34575 Eigenvalues --- 0.35206 0.35744 0.36463 0.37659 0.40138 Eigenvalues --- 0.41541 0.43894 0.47742 0.66898 0.70614 Eigenvalues --- 0.75398 1.19216 1.20352 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 0.25542 -0.20929 0.20256 -0.19634 0.19221 D24 D8 D38 D39 D21 1 -0.17919 -0.17470 -0.17042 -0.16894 0.16701 RFO step: Lambda0=2.967209778D-06 Lambda=-2.91310102D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.05074880 RMS(Int)= 0.00156612 Iteration 2 RMS(Cart)= 0.00171470 RMS(Int)= 0.00073942 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00073942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64222 0.00747 0.00000 0.01608 0.01738 2.65961 R2 2.80789 0.00418 0.00000 0.01718 0.01732 2.82520 R3 2.30614 0.00488 0.00000 0.00040 0.00040 2.30653 R4 4.51509 -0.00082 0.00000 -0.01015 -0.01078 4.50432 R5 2.66897 0.00241 0.00000 0.00423 0.00429 2.67326 R6 4.83671 0.00231 0.00000 0.15981 0.15917 4.99588 R7 2.80333 0.00130 0.00000 -0.00143 -0.00101 2.80232 R8 2.30622 0.00063 0.00000 0.00090 0.00090 2.30712 R9 2.66404 0.00477 0.00000 0.00222 0.00229 2.66634 R10 2.06179 -0.00098 0.00000 0.00123 0.00152 2.06331 R11 2.06488 0.00049 0.00000 0.00414 0.00421 2.06909 R12 5.01638 0.00011 0.00000 -0.08725 -0.08688 4.92950 R13 4.63182 0.00021 0.00000 -0.08269 -0.08289 4.54892 R14 4.86283 -0.00058 0.00000 -0.13374 -0.13337 4.72946 R15 2.82609 -0.00237 0.00000 0.00075 0.00059 2.82668 R16 2.64093 -0.00090 0.00000 0.00451 0.00434 2.64527 R17 2.08682 0.00002 0.00000 0.00004 0.00021 2.08703 R18 2.89224 -0.00445 0.00000 -0.02124 -0.02114 2.87110 R19 2.13003 -0.00057 0.00000 -0.00398 -0.00454 2.12549 R20 2.12449 -0.00022 0.00000 -0.00235 -0.00235 2.12214 R21 2.80953 0.00115 0.00000 -0.00353 -0.00366 2.80586 R22 2.12533 -0.00016 0.00000 0.00228 0.00228 2.12761 R23 2.12784 0.00012 0.00000 -0.00138 -0.00138 2.12646 R24 2.62467 0.00397 0.00000 -0.00029 -0.00063 2.62403 R25 2.08182 0.00013 0.00000 -0.00053 -0.00053 2.08129 R26 2.63797 0.00039 0.00000 0.00643 0.00643 2.64439 R27 2.07753 -0.00009 0.00000 0.00096 0.00096 2.07849 R28 2.07768 0.00025 0.00000 -0.00090 -0.00090 2.07679 A1 1.92123 -0.00561 0.00000 -0.02230 -0.02260 1.89863 A2 2.01190 0.00537 0.00000 0.02859 0.02974 2.04164 A3 2.35005 0.00025 0.00000 -0.00631 -0.00716 2.34288 A4 1.62271 -0.00198 0.00000 -0.01260 -0.01313 1.60958 A5 1.64433 0.00160 0.00000 -0.04092 -0.04109 1.60324 A6 1.87404 0.00370 0.00000 0.01277 0.01263 1.88667 A7 1.73250 0.00046 0.00000 0.03211 0.03042 1.76292 A8 1.90222 -0.00083 0.00000 -0.00149 -0.00133 1.90089 A9 2.02101 0.00099 0.00000 -0.00119 -0.00127 2.01973 A10 2.35962 -0.00014 0.00000 0.00279 0.00271 2.36233 A11 1.87414 -0.00027 0.00000 -0.00169 -0.00205 1.87209 A12 2.11955 -0.00128 0.00000 0.01432 0.01347 2.13302 A13 2.19952 0.00153 0.00000 0.01462 0.01384 2.21337 A14 1.85127 0.00303 0.00000 0.01310 0.01355 1.86482 A15 2.08543 -0.00175 0.00000 -0.02207 -0.02247 2.06296 A16 2.19345 -0.00069 0.00000 -0.00486 -0.00500 2.18845 A17 1.38440 -0.00137 0.00000 0.04511 0.04383 1.42823 A18 1.03752 -0.00033 0.00000 -0.00669 -0.00755 1.02997 A19 1.32165 -0.00037 0.00000 0.01394 0.01362 1.33527 A20 2.22048 0.00079 0.00000 0.03484 0.03464 2.25512 A21 1.43275 0.00037 0.00000 0.05552 0.05581 1.48855 A22 2.10292 -0.00160 0.00000 -0.04328 -0.04410 2.05882 A23 2.00654 0.00065 0.00000 0.01047 0.01038 2.01692 A24 2.08227 0.00076 0.00000 0.00608 0.00519 2.08745 A25 1.95162 0.00460 0.00000 0.04306 0.04215 1.99377 A26 1.97004 -0.00229 0.00000 -0.04547 -0.04554 1.92450 A27 1.87691 -0.00111 0.00000 -0.00929 -0.00803 1.86889 A28 1.88546 -0.00058 0.00000 -0.00929 -0.00908 1.87638 A29 1.93201 -0.00213 0.00000 -0.02690 -0.02635 1.90566 A30 1.84526 0.00124 0.00000 0.04722 0.04739 1.89265 A31 1.99995 -0.00229 0.00000 -0.02696 -0.02820 1.97175 A32 1.92101 -0.00018 0.00000 -0.00641 -0.00674 1.91427 A33 1.90030 0.00048 0.00000 0.01644 0.01753 1.91783 A34 1.90433 0.00161 0.00000 0.00672 0.00669 1.91102 A35 1.87330 0.00104 0.00000 0.01958 0.02019 1.89350 A36 1.85923 -0.00054 0.00000 -0.00753 -0.00772 1.85150 A37 2.09658 -0.00094 0.00000 0.01145 0.01036 2.10693 A38 2.02407 0.00029 0.00000 0.00276 0.00311 2.02718 A39 2.10964 0.00039 0.00000 -0.00012 -0.00037 2.10926 A40 1.11852 0.00121 0.00000 0.05022 0.05084 1.16936 A41 1.82491 0.00037 0.00000 -0.03022 -0.03112 1.79379 A42 1.63407 -0.00095 0.00000 -0.00660 -0.00595 1.62811 A43 2.05366 0.00010 0.00000 0.01637 0.01675 2.07041 A44 2.11387 0.00031 0.00000 -0.00663 -0.00677 2.10709 A45 2.10548 -0.00035 0.00000 -0.00799 -0.00823 2.09726 A46 2.06612 -0.00035 0.00000 -0.01343 -0.01376 2.05236 A47 2.10311 -0.00009 0.00000 0.00766 0.00767 2.11078 A48 2.09863 0.00054 0.00000 0.00595 0.00629 2.10492 A49 1.85688 0.00226 0.00000 0.01477 0.01360 1.87048 A50 2.04897 -0.00025 0.00000 -0.03721 -0.03856 2.01042 D1 0.05615 -0.00029 0.00000 -0.00028 -0.00004 0.05610 D2 -3.08849 -0.00055 0.00000 -0.00475 -0.00486 -3.09335 D3 -0.05742 0.00037 0.00000 0.01131 0.01113 -0.04629 D4 -2.66371 -0.00050 0.00000 0.03318 0.03266 -2.63105 D5 3.08804 0.00069 0.00000 0.01691 0.01704 3.10508 D6 0.48175 -0.00018 0.00000 0.03879 0.03857 0.52032 D7 -1.46898 0.00101 0.00000 -0.05523 -0.05513 -1.52411 D8 2.20791 0.00015 0.00000 -0.03335 -0.03360 2.17431 D9 -0.09813 -0.00067 0.00000 0.06914 0.07032 -0.02781 D10 2.26136 -0.00050 0.00000 0.05473 0.05672 2.31808 D11 -0.03374 0.00004 0.00000 -0.01103 -0.01121 -0.04495 D12 3.08446 0.00081 0.00000 -0.00718 -0.00717 3.07729 D13 1.16463 -0.00126 0.00000 -0.06100 -0.06130 1.10333 D14 -2.00035 -0.00049 0.00000 -0.05715 -0.05727 -2.05762 D15 -0.48487 0.00265 0.00000 0.08744 0.08734 -0.39753 D16 -0.00208 0.00006 0.00000 0.01774 0.01775 0.01567 D17 2.72094 0.00048 0.00000 0.08046 0.08086 2.80181 D18 -3.11378 -0.00093 0.00000 0.01292 0.01267 -3.10110 D19 -0.39076 -0.00052 0.00000 0.07563 0.07579 -0.31497 D20 0.03468 -0.00009 0.00000 -0.01659 -0.01661 0.01808 D21 2.59797 0.00054 0.00000 -0.04653 -0.04643 2.55154 D22 -2.66378 0.00037 0.00000 -0.08260 -0.08309 -2.74687 D23 -0.10049 0.00100 0.00000 -0.11254 -0.11291 -0.21340 D24 2.29219 -0.00091 0.00000 -0.05138 -0.05111 2.24108 D25 -1.34961 -0.00106 0.00000 0.01957 0.02101 -1.32861 D26 -1.77557 0.00113 0.00000 -0.00932 -0.00904 -1.78461 D27 -1.40918 0.00128 0.00000 -0.01234 -0.01275 -1.42192 D28 2.01379 -0.00101 0.00000 0.01310 0.01252 2.02631 D29 2.38018 -0.00086 0.00000 0.01008 0.00881 2.38899 D30 -1.10796 0.00057 0.00000 0.01289 0.01362 -1.09434 D31 0.88217 0.00061 0.00000 0.04711 0.04701 0.92918 D32 3.02815 0.00000 0.00000 0.02894 0.02936 3.05751 D33 0.15508 -0.00103 0.00000 0.04132 0.04296 0.19804 D34 -1.98347 0.00050 0.00000 0.04116 0.04037 -1.94311 D35 -1.27152 0.00068 0.00000 0.01832 0.01987 -1.25165 D36 0.85877 0.00167 0.00000 0.00487 0.00478 0.86355 D37 2.88723 0.00121 0.00000 0.03127 0.03210 2.91934 D38 0.54859 0.00037 0.00000 0.08851 0.08895 0.63755 D39 2.67889 0.00136 0.00000 0.07506 0.07386 2.75275 D40 -1.57584 0.00090 0.00000 0.10146 0.10119 -1.47465 D41 -3.04248 0.00017 0.00000 0.02922 0.03067 -3.01181 D42 -0.91218 0.00116 0.00000 0.01577 0.01558 -0.89661 D43 1.11628 0.00070 0.00000 0.04217 0.04290 1.15918 D44 1.62425 0.00105 0.00000 0.02813 0.02775 1.65200 D45 -1.33058 0.00039 0.00000 0.02640 0.02591 -1.30467 D46 -0.62417 0.00034 0.00000 -0.03656 -0.03474 -0.65891 D47 2.70419 -0.00032 0.00000 -0.03829 -0.03658 2.66761 D48 2.98610 0.00061 0.00000 0.02493 0.02537 3.01147 D49 0.03127 -0.00005 0.00000 0.02320 0.02353 0.05480 D50 0.03635 0.00031 0.00000 -0.09734 -0.09754 -0.06118 D51 2.19005 0.00061 0.00000 -0.11342 -0.11410 2.07595 D52 -2.06121 0.00014 0.00000 -0.11660 -0.11716 -2.17837 D53 -2.14175 0.00053 0.00000 -0.06197 -0.06104 -2.20279 D54 0.01195 0.00083 0.00000 -0.07805 -0.07761 -0.06566 D55 2.04387 0.00036 0.00000 -0.08123 -0.08066 1.96321 D56 2.12875 0.00053 0.00000 -0.09869 -0.09823 2.03051 D57 -2.00074 0.00083 0.00000 -0.11477 -0.11480 -2.11554 D58 0.03118 0.00035 0.00000 -0.11795 -0.11785 -0.08667 D59 -0.58745 -0.00025 0.00000 -0.03288 -0.03375 -0.62120 D60 -1.16700 -0.00318 0.00000 -0.03810 -0.03553 -1.20253 D61 1.57962 0.00366 0.00000 -0.01543 -0.01705 1.56257 D62 1.00008 0.00073 0.00000 -0.02065 -0.01884 0.98124 D63 -2.63467 0.00154 0.00000 -0.02662 -0.02762 -2.66228 D64 3.06897 -0.00138 0.00000 -0.03184 -0.02940 3.03957 D65 -0.58681 -0.00031 0.00000 0.06792 0.06689 -0.51992 D66 2.89537 0.00039 0.00000 0.02429 0.02317 2.91854 D67 -2.74943 0.00032 0.00000 0.09064 0.09055 -2.65887 D68 0.73275 0.00102 0.00000 0.04701 0.04684 0.77959 D69 1.52567 -0.00041 0.00000 0.08572 0.08529 1.61097 D70 -1.27533 0.00029 0.00000 0.04210 0.04158 -1.23375 D71 2.19544 0.00142 0.00000 -0.03359 -0.03415 2.16128 D72 0.56375 0.00042 0.00000 -0.01424 -0.01529 0.54846 D73 -2.72972 0.00084 0.00000 -0.00189 -0.00229 -2.73201 D74 -1.30360 0.00065 0.00000 0.01292 0.01244 -1.29116 D75 -2.93529 -0.00036 0.00000 0.03226 0.03130 -2.90399 D76 0.05442 0.00006 0.00000 0.04461 0.04430 0.09872 D77 -1.14132 -0.00128 0.00000 -0.02895 -0.02815 -1.16947 D78 1.81400 -0.00069 0.00000 -0.02703 -0.02615 1.78785 D79 0.04655 0.00026 0.00000 0.01507 0.01562 0.06217 D80 3.00187 0.00085 0.00000 0.01698 0.01762 3.01949 D81 -2.94393 -0.00022 0.00000 0.00267 0.00258 -2.94135 D82 0.01139 0.00037 0.00000 0.00459 0.00458 0.01597 Item Value Threshold Converged? Maximum Force 0.007470 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.195249 0.001800 NO RMS Displacement 0.050655 0.001200 NO Predicted change in Energy=-1.646901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575608 -1.753584 0.154524 2 8 0 -2.206135 -1.239397 1.302928 3 6 0 -2.606956 0.088846 1.026715 4 6 0 -2.156843 0.452680 -0.338601 5 6 0 -1.504353 -0.675636 -0.878954 6 1 0 -2.597379 1.282531 -0.894867 7 1 0 -1.513747 -0.968814 -1.933848 8 8 0 -3.235064 0.647728 1.911964 9 8 0 -1.208975 -2.916966 0.198149 10 6 0 0.535682 -0.334515 -0.842035 11 6 0 0.806302 -0.127400 0.614445 12 6 0 0.176704 1.128314 1.193349 13 6 0 -0.519752 1.951041 0.172224 14 6 0 -0.090029 1.956114 -1.148178 15 6 0 0.491440 0.794469 -1.668430 16 1 0 -0.547995 0.848075 2.008144 17 1 0 0.425272 -1.002324 1.209771 18 1 0 1.921080 -0.072039 0.738169 19 1 0 0.872553 -1.301163 -1.256559 20 1 0 -1.174832 2.748887 0.556064 21 1 0 -0.319122 2.803823 -1.810492 22 1 0 0.738215 0.722566 -2.736937 23 1 0 0.967143 1.761731 1.683480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407404 0.000000 3 C 2.284501 1.414631 0.000000 4 C 2.334226 2.358002 1.482924 0.000000 5 C 1.495034 2.360283 2.330609 1.410965 0.000000 6 H 3.370939 3.368010 2.262178 1.091859 2.242627 7 H 2.231812 3.321044 3.328465 2.231374 1.094916 8 O 3.407153 2.234023 1.220875 2.503127 3.540604 9 O 1.220566 2.242566 3.416984 3.541338 2.504189 10 C 2.732111 3.596837 3.680711 2.850055 2.068688 11 C 2.920530 3.284102 3.444860 3.166231 2.805340 12 C 3.529177 3.360950 2.976075 2.872071 3.220967 13 C 3.852193 3.781702 2.924781 2.277300 2.995638 14 C 4.203075 4.549409 3.814679 2.680942 2.999818 15 C 3.753455 4.499166 4.166746 2.983064 2.601475 16 H 3.355671 2.757589 2.403945 2.872619 3.401713 17 H 2.383581 2.643707 3.227781 3.343922 2.862333 18 H 3.923654 4.326151 4.540072 4.250202 3.835754 19 H 2.861701 4.004136 4.387761 3.618820 2.486675 20 H 4.538073 4.186621 3.057500 2.652798 3.727629 21 H 5.119571 5.440757 4.544781 3.327395 3.791988 22 H 4.454845 5.370196 5.075121 3.769114 3.230508 23 H 4.600079 4.384208 4.000508 3.944834 4.314524 6 7 8 9 10 6 H 0.000000 7 H 2.705974 0.000000 8 O 2.947527 4.512916 0.000000 9 O 4.556109 2.904065 4.444012 0.000000 10 C 3.526145 2.407187 4.771566 3.285554 0.000000 11 C 3.981328 3.547450 4.314744 3.466457 1.495817 12 C 3.475624 4.127340 3.519592 4.390310 2.532099 13 C 2.429428 3.734852 3.478252 4.916624 2.714117 14 C 2.608579 3.346559 4.579038 5.177987 2.394205 15 C 3.221398 2.683355 5.169873 4.488907 1.399818 16 H 3.579971 4.446691 2.696243 4.229481 3.270535 17 H 4.334338 3.693678 4.076004 2.712932 2.160571 18 H 4.991806 4.443187 5.336822 4.264092 2.117845 19 H 4.341282 2.502720 5.541681 3.009943 1.104410 20 H 2.505801 4.487296 3.240045 5.677250 3.793139 21 H 2.888452 3.959185 5.196936 6.128125 3.393783 22 H 3.851360 2.928661 6.115949 5.064828 2.179241 23 H 4.425305 5.166793 4.353361 5.369535 3.310383 11 12 13 14 15 11 C 0.000000 12 C 1.519323 0.000000 13 C 2.504775 1.484798 0.000000 14 C 2.872504 2.497829 1.388578 0.000000 15 C 2.482036 2.898326 2.397535 1.399352 0.000000 16 H 2.174413 1.125883 2.141946 3.376366 3.821060 17 H 1.124761 2.145151 3.269853 3.818091 3.393654 18 H 1.122988 2.165844 3.220373 3.422903 2.930260 19 H 2.209698 3.519747 3.815333 3.398260 2.169461 20 H 3.493040 2.204323 1.101372 2.170191 3.397732 21 H 3.967237 3.475088 2.167638 1.099888 2.171335 22 H 3.458156 3.990874 3.399243 2.175266 1.098988 23 H 2.176585 1.125273 2.128518 3.028809 3.520965 16 17 18 19 20 16 H 0.000000 17 H 2.237996 0.000000 18 H 2.925026 1.823535 0.000000 19 H 4.158782 2.524311 2.566923 0.000000 20 H 2.472761 4.130285 4.192309 4.886747 0.000000 21 H 4.296430 4.915574 4.448006 4.310203 2.517111 22 H 4.917914 4.318528 3.755919 2.510986 4.313882 23 H 1.798838 2.856225 2.272954 4.246657 2.614116 21 22 23 21 H 0.000000 22 H 2.511552 0.000000 23 H 3.866300 4.546687 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 -1.460616 -1.107977 -0.207465 2 8 0 -2.056020 0.061004 0.302206 3 6 0 -1.390445 1.174810 -0.261377 4 6 0 -0.284201 0.689138 -1.121267 5 6 0 -0.310635 -0.721002 -1.080918 6 1 0 0.169493 1.313214 -1.893826 7 1 0 -0.045078 -1.384186 -1.910682 8 8 0 -1.844251 2.268831 0.034788 9 8 0 -1.948382 -2.172807 0.136050 10 6 0 1.238160 -1.372360 0.125910 11 6 0 0.921618 -0.730234 1.439281 12 6 0 1.024815 0.785569 1.433331 13 6 0 1.503006 1.328781 0.136844 14 6 0 2.356693 0.588929 -0.670613 15 6 0 2.254045 -0.806548 -0.653400 16 1 0 0.022899 1.234792 1.682283 17 1 0 -0.122337 -0.997069 1.761842 18 1 0 1.643364 -1.146331 2.192305 19 1 0 1.047194 -2.458606 0.068250 20 1 0 1.392237 2.415400 -0.004615 21 1 0 3.007212 1.086223 -1.404969 22 1 0 2.831213 -1.418758 -1.360401 23 1 0 1.728380 1.124455 2.243511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195505 0.8795818 0.6742319 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 470.5411608529 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.010986 -0.003257 -0.006464 Ang= -1.51 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) = -0.485826509393E-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 -0.000212372 0.002431386 0.001918528 2 8 -0.000924076 -0.001598867 -0.000471382 3 6 -0.000430014 -0.000868331 -0.002676640 4 6 0.005241246 0.003984658 0.002142571 5 6 -0.002648649 -0.002103827 -0.000449141 6 1 -0.001972390 -0.002505294 0.000954560 7 1 0.001523660 0.001950804 -0.001103107 8 8 0.001345493 0.000166768 -0.000123302 9 8 -0.001218697 0.001098200 0.001091869 10 6 0.005472657 0.001887110 0.000337584 11 6 -0.003244477 -0.002753844 0.001024869 12 6 -0.002541871 0.000897025 -0.000414947 13 6 -0.004628932 -0.002175124 -0.001017319 14 6 0.003607121 -0.000214598 -0.001809951 15 6 -0.003966451 0.002481080 0.000442126 16 1 0.000694828 0.000503533 0.000745002 17 1 0.004126435 -0.002252140 -0.001076845 18 1 0.000755359 -0.001573706 0.000901894 19 1 -0.001051008 -0.000237412 0.001003144 20 1 0.000418934 0.000678276 -0.000208511 21 1 -0.000390079 -0.000219179 -0.000110341 22 1 -0.000175957 0.000090303 -0.000021328 23 1 0.000219238 0.000333180 -0.001079334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005472657 RMS 0.001955229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812182 RMS 0.000867223 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08328 -0.00174 0.00792 0.01075 0.01108 Eigenvalues --- 0.01314 0.01533 0.01668 0.01894 0.01947 Eigenvalues --- 0.02158 0.02474 0.02656 0.03076 0.03226 Eigenvalues --- 0.03533 0.03688 0.04152 0.04343 0.04816 Eigenvalues --- 0.05302 0.05594 0.05909 0.06168 0.06817 Eigenvalues --- 0.07252 0.07631 0.08112 0.08478 0.09955 Eigenvalues --- 0.10600 0.11004 0.12764 0.12924 0.13177 Eigenvalues --- 0.13710 0.15126 0.16101 0.19500 0.24721 Eigenvalues --- 0.26056 0.28652 0.28921 0.29796 0.30627 Eigenvalues --- 0.31068 0.32521 0.33167 0.33551 0.34501 Eigenvalues --- 0.35215 0.35727 0.36465 0.37604 0.40153 Eigenvalues --- 0.41460 0.43907 0.47662 0.67046 0.70565 Eigenvalues --- 0.75427 1.19217 1.20427 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 0.26198 -0.20268 0.19633 -0.19624 0.18532 D38 D39 D21 D24 D4 1 -0.17758 -0.17468 0.17202 -0.17184 -0.16875 RFO step: Lambda0=9.539465288D-05 Lambda=-2.14063063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.05061417 RMS(Int)= 0.00154575 Iteration 2 RMS(Cart)= 0.00183908 RMS(Int)= 0.00050039 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00050038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65961 -0.00178 0.00000 0.00712 0.00676 2.66637 R2 2.82520 0.00080 0.00000 -0.00686 -0.00685 2.81835 R3 2.30653 -0.00137 0.00000 -0.00006 -0.00006 2.30647 R4 4.50432 -0.00012 0.00000 -0.03207 -0.03148 4.47284 R5 2.67326 -0.00025 0.00000 -0.00423 -0.00457 2.66869 R6 4.99588 0.00021 0.00000 -0.17650 -0.17685 4.81903 R7 2.80232 -0.00188 0.00000 0.00799 0.00815 2.81047 R8 2.30712 -0.00071 0.00000 -0.00028 -0.00028 2.30684 R9 2.66634 -0.00065 0.00000 -0.00060 -0.00010 2.66624 R10 2.06331 -0.00111 0.00000 0.00014 0.00020 2.06351 R11 2.06909 0.00052 0.00000 -0.00122 -0.00124 2.06786 R12 4.92950 -0.00152 0.00000 0.09561 0.09559 5.02509 R13 4.54892 -0.00042 0.00000 0.07029 0.06962 4.61854 R14 4.72946 0.00037 0.00000 0.12114 0.12153 4.85098 R15 2.82668 -0.00051 0.00000 -0.00451 -0.00469 2.82199 R16 2.64527 0.00157 0.00000 -0.00544 -0.00526 2.64001 R17 2.08703 -0.00052 0.00000 -0.00113 -0.00098 2.08606 R18 2.87110 0.00254 0.00000 0.00167 0.00130 2.87240 R19 2.12549 -0.00087 0.00000 -0.00165 -0.00147 2.12402 R20 2.12214 0.00077 0.00000 0.00122 0.00122 2.12336 R21 2.80586 0.00110 0.00000 0.00446 0.00431 2.81018 R22 2.12761 -0.00003 0.00000 -0.00197 -0.00197 2.12564 R23 2.12646 -0.00013 0.00000 0.00120 0.00120 2.12766 R24 2.62403 0.00026 0.00000 0.00623 0.00636 2.63039 R25 2.08129 0.00017 0.00000 0.00037 0.00037 2.08167 R26 2.64439 -0.00281 0.00000 -0.00237 -0.00205 2.64235 R27 2.07849 -0.00002 0.00000 -0.00061 -0.00061 2.07787 R28 2.07679 -0.00002 0.00000 0.00064 0.00064 2.07743 A1 1.89863 0.00098 0.00000 -0.00377 -0.00378 1.89485 A2 2.04164 -0.00136 0.00000 -0.00213 -0.00195 2.03969 A3 2.34288 0.00039 0.00000 0.00592 0.00575 2.34864 A4 1.60958 0.00058 0.00000 -0.00613 -0.00689 1.60269 A5 1.60324 -0.00050 0.00000 0.05622 0.05613 1.65937 A6 1.88667 -0.00105 0.00000 0.00125 0.00139 1.88806 A7 1.76292 -0.00016 0.00000 -0.04459 -0.04591 1.71701 A8 1.90089 0.00095 0.00000 0.00162 0.00164 1.90254 A9 2.01973 -0.00037 0.00000 0.00267 0.00265 2.02238 A10 2.36233 -0.00058 0.00000 -0.00414 -0.00416 2.35817 A11 1.87209 0.00022 0.00000 -0.00633 -0.00665 1.86544 A12 2.13302 -0.00049 0.00000 -0.01729 -0.01853 2.11449 A13 2.21337 -0.00028 0.00000 -0.00435 -0.00580 2.20757 A14 1.86482 -0.00108 0.00000 0.00786 0.00783 1.87265 A15 2.06296 0.00137 0.00000 0.02443 0.02415 2.08711 A16 2.18845 -0.00012 0.00000 0.00148 0.00009 2.18854 A17 1.42823 -0.00044 0.00000 -0.05628 -0.05776 1.37047 A18 1.02997 -0.00014 0.00000 0.02373 0.02251 1.05248 A19 1.33527 -0.00049 0.00000 -0.00444 -0.00547 1.32980 A20 2.25512 -0.00010 0.00000 -0.02833 -0.02895 2.22617 A21 1.48855 -0.00155 0.00000 -0.05719 -0.05718 1.43137 A22 2.05882 0.00156 0.00000 0.02140 0.01977 2.07858 A23 2.01692 -0.00117 0.00000 0.00137 0.00137 2.01829 A24 2.08745 0.00026 0.00000 0.00872 0.00824 2.09569 A25 1.99377 -0.00244 0.00000 0.00115 0.00029 1.99406 A26 1.92450 0.00178 0.00000 -0.00725 -0.00738 1.91713 A27 1.86889 -0.00005 0.00000 0.00603 0.00632 1.87521 A28 1.87638 0.00049 0.00000 0.01252 0.01295 1.88933 A29 1.90566 0.00150 0.00000 -0.00209 -0.00184 1.90382 A30 1.89265 -0.00128 0.00000 -0.01139 -0.01134 1.88130 A31 1.97175 0.00090 0.00000 0.00111 -0.00063 1.97112 A32 1.91427 -0.00006 0.00000 0.00321 0.00366 1.91793 A33 1.91783 -0.00025 0.00000 -0.00428 -0.00386 1.91397 A34 1.91102 -0.00004 0.00000 0.00844 0.00889 1.91991 A35 1.89350 -0.00070 0.00000 -0.01183 -0.01124 1.88225 A36 1.85150 0.00009 0.00000 0.00339 0.00320 1.85470 A37 2.10693 -0.00016 0.00000 -0.01346 -0.01473 2.09220 A38 2.02718 0.00046 0.00000 0.00059 0.00034 2.02752 A39 2.10926 -0.00050 0.00000 -0.00376 -0.00407 2.10520 A40 1.16936 -0.00213 0.00000 -0.04253 -0.04218 1.12717 A41 1.79379 0.00067 0.00000 0.03539 0.03461 1.82840 A42 1.62811 0.00032 0.00000 -0.00232 -0.00187 1.62624 A43 2.07041 -0.00034 0.00000 -0.00482 -0.00467 2.06574 A44 2.10709 -0.00013 0.00000 0.00173 0.00159 2.10869 A45 2.09726 0.00033 0.00000 0.00176 0.00170 2.09896 A46 2.05236 0.00068 0.00000 0.00552 0.00523 2.05759 A47 2.11078 -0.00011 0.00000 -0.00260 -0.00251 2.10827 A48 2.10492 -0.00055 0.00000 -0.00208 -0.00191 2.10301 A49 1.87048 -0.00140 0.00000 0.04112 0.03956 1.91004 A50 2.01042 -0.00125 0.00000 0.07335 0.07335 2.08376 D1 0.05610 -0.00037 0.00000 -0.01111 -0.01126 0.04484 D2 -3.09335 0.00012 0.00000 -0.00795 -0.00816 -3.10151 D3 -0.04629 0.00028 0.00000 -0.00079 -0.00068 -0.04697 D4 -2.63105 0.00015 0.00000 -0.05034 -0.05074 -2.68179 D5 3.10508 -0.00032 0.00000 -0.00466 -0.00451 3.10058 D6 0.52032 -0.00045 0.00000 -0.05421 -0.05456 0.46576 D7 -1.52411 -0.00040 0.00000 0.06880 0.06859 -1.45552 D8 2.17431 -0.00054 0.00000 0.01925 0.01853 2.19284 D9 -0.02781 0.00096 0.00000 -0.07279 -0.07332 -0.10113 D10 2.31808 0.00136 0.00000 -0.06252 -0.06218 2.25590 D11 -0.04495 0.00030 0.00000 0.01837 0.01848 -0.02647 D12 3.07729 0.00026 0.00000 0.02458 0.02503 3.10232 D13 1.10333 0.00014 0.00000 0.05295 0.05214 1.15547 D14 -2.05762 0.00010 0.00000 0.05916 0.05868 -1.99894 D15 -0.39753 0.00008 0.00000 -0.05180 -0.05162 -0.44915 D16 0.01567 -0.00010 0.00000 -0.01886 -0.01884 -0.00316 D17 2.80181 -0.00160 0.00000 -0.09278 -0.09204 2.70976 D18 -3.10110 -0.00006 0.00000 -0.02696 -0.02732 -3.12843 D19 -0.31497 -0.00155 0.00000 -0.10088 -0.10053 -0.41550 D20 0.01808 -0.00013 0.00000 0.01181 0.01170 0.02978 D21 2.55154 0.00059 0.00000 0.07560 0.07557 2.62711 D22 -2.74687 0.00150 0.00000 0.09359 0.09336 -2.65351 D23 -0.21340 0.00222 0.00000 0.15738 0.15723 -0.05618 D24 2.24108 0.00155 0.00000 0.04835 0.04803 2.28911 D25 -1.32861 -0.00017 0.00000 -0.04193 -0.04135 -1.36996 D26 -1.78461 -0.00023 0.00000 0.02525 0.02620 -1.75841 D27 -1.42192 -0.00003 0.00000 0.03570 0.03553 -1.38639 D28 2.02631 -0.00021 0.00000 -0.03877 -0.03847 1.98784 D29 2.38899 -0.00001 0.00000 -0.02832 -0.02913 2.35986 D30 -1.09434 -0.00013 0.00000 -0.01722 -0.01659 -1.11093 D31 0.92918 -0.00084 0.00000 -0.03720 -0.03738 0.89181 D32 3.05751 -0.00026 0.00000 -0.02866 -0.02854 3.02897 D33 0.19804 0.00031 0.00000 -0.08177 -0.08050 0.11754 D34 -1.94311 -0.00035 0.00000 -0.04639 -0.04702 -1.99012 D35 -1.25165 0.00003 0.00000 0.00008 0.00009 -1.25156 D36 0.86355 0.00030 0.00000 0.01177 0.01162 0.87517 D37 2.91934 -0.00030 0.00000 -0.00228 -0.00227 2.91706 D38 0.63755 -0.00081 0.00000 -0.08894 -0.08915 0.54839 D39 2.75275 -0.00055 0.00000 -0.07724 -0.07762 2.67513 D40 -1.47465 -0.00114 0.00000 -0.09130 -0.09152 -1.56617 D41 -3.01181 0.00052 0.00000 -0.02523 -0.02501 -3.03682 D42 -0.89661 0.00079 0.00000 -0.01354 -0.01348 -0.91008 D43 1.15918 0.00019 0.00000 -0.02759 -0.02737 1.13181 D44 1.65200 -0.00020 0.00000 -0.02602 -0.02627 1.62573 D45 -1.30467 -0.00023 0.00000 -0.03088 -0.03103 -1.33570 D46 -0.65891 0.00034 0.00000 0.03658 0.03716 -0.62174 D47 2.66761 0.00031 0.00000 0.03172 0.03241 2.70002 D48 3.01147 -0.00064 0.00000 -0.02781 -0.02805 2.98342 D49 0.05480 -0.00068 0.00000 -0.03266 -0.03280 0.02199 D50 -0.06118 0.00051 0.00000 0.10673 0.10674 0.04555 D51 2.07595 0.00105 0.00000 0.12072 0.12048 2.19643 D52 -2.17837 0.00098 0.00000 0.12420 0.12424 -2.05412 D53 -2.20279 -0.00051 0.00000 0.10602 0.10642 -2.09637 D54 -0.06566 0.00002 0.00000 0.12001 0.12017 0.05451 D55 1.96321 -0.00005 0.00000 0.12350 0.12392 2.08714 D56 2.03051 -0.00008 0.00000 0.11370 0.11369 2.14421 D57 -2.11554 0.00045 0.00000 0.12769 0.12744 -1.98810 D58 -0.08667 0.00038 0.00000 0.13117 0.13120 0.04453 D59 -0.62120 -0.00069 0.00000 0.02904 0.02930 -0.59190 D60 -1.20253 0.00012 0.00000 0.00240 0.00297 -1.19957 D61 1.56257 -0.00225 0.00000 0.03423 0.03358 1.59615 D62 0.98124 -0.00144 0.00000 0.00759 0.00725 0.98849 D63 -2.66228 -0.00089 0.00000 0.03250 0.03231 -2.62997 D64 3.03957 -0.00007 0.00000 0.00586 0.00598 3.04555 D65 -0.51992 -0.00048 0.00000 -0.08312 -0.08312 -0.60304 D66 2.91854 0.00032 0.00000 -0.02222 -0.02234 2.89621 D67 -2.65887 -0.00099 0.00000 -0.09417 -0.09395 -2.75282 D68 0.77959 -0.00020 0.00000 -0.03327 -0.03317 0.74642 D69 1.61097 -0.00069 0.00000 -0.09623 -0.09628 1.51469 D70 -1.23375 0.00010 0.00000 -0.03533 -0.03550 -1.26925 D71 2.16128 0.00057 0.00000 0.05505 0.05465 2.21593 D72 0.54846 0.00075 0.00000 0.03284 0.03260 0.58106 D73 -2.73201 -0.00040 0.00000 0.02214 0.02189 -2.71013 D74 -1.29116 -0.00009 0.00000 -0.00810 -0.00824 -1.29940 D75 -2.90399 0.00008 0.00000 -0.03031 -0.03028 -2.93427 D76 0.09872 -0.00106 0.00000 -0.04101 -0.04100 0.05772 D77 -1.16947 0.00066 0.00000 0.01845 0.01893 -1.15054 D78 1.78785 0.00074 0.00000 0.02323 0.02360 1.81145 D79 0.06217 -0.00144 0.00000 -0.01263 -0.01253 0.04964 D80 3.01949 -0.00136 0.00000 -0.00785 -0.00786 3.01164 D81 -2.94135 -0.00027 0.00000 -0.00199 -0.00186 -2.94321 D82 0.01597 -0.00019 0.00000 0.00279 0.00281 0.01878 Item Value Threshold Converged? Maximum Force 0.002812 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.194680 0.001800 NO RMS Displacement 0.050720 0.001200 NO Predicted change in Energy=-1.384071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592993 -1.770049 0.095684 2 8 0 -2.194741 -1.282613 1.275165 3 6 0 -2.564279 0.062919 1.057617 4 6 0 -2.147557 0.464227 -0.312482 5 6 0 -1.525002 -0.658972 -0.896882 6 1 0 -2.651998 1.275463 -0.841465 7 1 0 -1.509627 -0.890164 -1.966332 8 8 0 -3.140594 0.613270 1.982363 9 8 0 -1.249502 -2.941252 0.095129 10 6 0 0.574457 -0.332076 -0.818115 11 6 0 0.779510 -0.125659 0.646600 12 6 0 0.179396 1.162670 1.185579 13 6 0 -0.552284 1.939027 0.149565 14 6 0 -0.097711 1.939836 -1.166060 15 6 0 0.511699 0.781865 -1.658887 16 1 0 -0.503917 0.934468 2.049453 17 1 0 0.337469 -0.986229 1.218749 18 1 0 1.887349 -0.121519 0.834292 19 1 0 0.909365 -1.306311 -1.214704 20 1 0 -1.205052 2.746193 0.518123 21 1 0 -0.336820 2.771715 -1.844178 22 1 0 0.773224 0.698959 -2.723430 23 1 0 0.997207 1.819201 1.595241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410982 0.000000 3 C 2.286587 1.412211 0.000000 4 C 2.337976 2.360996 1.487239 0.000000 5 C 1.491409 2.356961 2.328367 1.410913 0.000000 6 H 3.357809 3.351561 2.254877 1.091965 2.239471 7 H 2.243448 3.336271 3.341396 2.230818 1.094262 8 O 3.410987 2.233638 1.220729 2.504925 3.538190 9 O 1.220534 2.244336 3.417611 3.545411 2.503754 10 C 2.756924 3.599139 3.677779 2.880820 2.126216 11 C 2.938757 3.252661 3.374228 3.136163 2.824453 12 C 3.595841 3.409393 2.958645 2.854246 3.249616 13 C 3.852690 3.787295 2.896975 2.221129 2.964934 14 C 4.194176 4.554261 3.814645 2.666061 2.977150 15 C 3.744397 4.493946 4.166284 2.997556 2.608604 16 H 3.509659 2.893761 2.447126 2.915718 3.501793 17 H 2.366924 2.550120 3.089792 3.259424 2.837568 18 H 3.921220 4.266845 4.461040 4.235405 3.863930 19 H 2.862510 3.979382 4.370862 3.646036 2.538937 20 H 4.552515 4.217093 3.055898 2.604916 3.701319 21 H 5.095945 5.442403 4.551875 3.308982 3.752168 22 H 4.431973 5.359496 5.083285 3.794565 3.234516 23 H 4.673384 4.462312 4.007212 3.919809 4.325917 6 7 8 9 10 6 H 0.000000 7 H 2.694491 0.000000 8 O 2.941297 4.529079 0.000000 9 O 4.541463 2.919632 4.446628 0.000000 10 C 3.604822 2.444027 4.747416 3.311894 0.000000 11 C 3.994086 3.556969 4.206838 3.514053 1.493333 12 C 3.484024 4.123284 3.458184 4.480291 2.530836 13 C 2.414799 3.660307 3.437459 4.930131 2.713643 14 C 2.659161 3.262337 4.575093 5.171290 2.394674 15 C 3.304664 2.641205 5.160075 4.476606 1.397033 16 H 3.617725 4.524076 2.657016 4.404143 3.315112 17 H 4.277458 3.683169 3.903642 2.757374 2.152416 18 H 5.036407 4.469201 5.209433 4.282182 2.120959 19 H 4.414541 2.567030 5.505287 3.008222 1.103893 20 H 2.470866 4.414564 3.231050 5.703326 3.798411 21 H 2.933301 3.847046 5.211761 6.101794 3.393634 22 H 3.950480 2.882693 6.121257 5.028601 2.175492 23 H 4.421525 5.129296 4.327300 5.473568 3.260521 11 12 13 14 15 11 C 0.000000 12 C 1.520009 0.000000 13 C 2.506720 1.487081 0.000000 14 C 2.884705 2.492184 1.391944 0.000000 15 C 2.492105 2.889018 2.396160 1.398270 0.000000 16 H 2.176936 1.124843 2.149663 3.393419 3.847928 17 H 1.123982 2.154961 3.239126 3.799810 3.381908 18 H 1.123634 2.165559 3.265963 3.491570 2.987383 19 H 2.207997 3.519955 3.811806 3.399124 2.171616 20 H 3.493211 2.206748 1.101570 2.170919 3.397822 21 H 3.980570 3.469140 2.171360 1.099563 2.171134 22 H 3.469457 3.980956 3.398358 2.173408 1.099327 23 H 2.174809 1.125908 2.122560 2.972908 3.449802 16 17 18 19 20 16 H 0.000000 17 H 2.255455 0.000000 18 H 2.882686 1.815945 0.000000 19 H 4.203947 2.520160 2.560970 0.000000 20 H 2.473642 4.098929 4.229264 4.888378 0.000000 21 H 4.308568 4.894725 4.526802 4.310396 2.516932 22 H 4.946409 4.309352 3.817309 2.513145 4.314210 23 H 1.800676 2.906448 2.266670 4.203847 2.620962 21 22 23 21 H 0.000000 22 H 2.510298 0.000000 23 H 3.810054 4.467217 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 -1.489732 -1.094985 -0.209497 2 8 0 -2.061371 0.094576 0.289544 3 6 0 -1.357933 1.187163 -0.263420 4 6 0 -0.263706 0.670995 -1.128358 5 6 0 -0.328712 -0.737396 -1.074635 6 1 0 0.141583 1.271573 -1.945324 7 1 0 -0.022346 -1.417025 -1.875668 8 8 0 -1.767494 2.295182 0.044369 9 8 0 -2.009105 -2.143923 0.136459 10 6 0 1.215238 -1.393472 0.231724 11 6 0 0.873105 -0.648322 1.479819 12 6 0 1.076405 0.855043 1.384996 13 6 0 1.521455 1.295743 0.036247 14 6 0 2.363518 0.481975 -0.716228 15 6 0 2.229921 -0.904589 -0.594782 16 1 0 0.127993 1.388219 1.670494 17 1 0 -0.198586 -0.841749 1.758026 18 1 0 1.520378 -1.055308 2.303198 19 1 0 0.979417 -2.471855 0.239385 20 1 0 1.455545 2.376185 -0.168102 21 1 0 3.016728 0.910043 -1.490252 22 1 0 2.788912 -1.579164 -1.258858 23 1 0 1.856779 1.179474 2.128925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187085 0.8811800 0.6747857 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 470.5393045714 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.016589 -0.000160 0.011971 Ang= 2.34 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) = -0.495837367961E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.000944008 0.003698035 0.001742710 2 8 -0.000058364 -0.002256934 -0.001093367 3 6 0.000090739 -0.000757702 -0.002175826 4 6 0.002422402 -0.000314058 0.001681711 5 6 -0.002448257 -0.000655875 -0.000713759 6 1 -0.000578855 -0.000979377 0.000331958 7 1 0.001382374 0.000786793 0.000209580 8 8 0.000789136 -0.000054157 -0.000249549 9 8 -0.001166915 0.001652501 0.001237736 10 6 0.003975702 0.002476088 -0.000368192 11 6 -0.002037991 -0.001840609 0.000226469 12 6 -0.001851352 0.000761981 -0.000793292 13 6 -0.001413177 -0.000292897 -0.001159386 14 6 0.001646995 -0.000086573 -0.000163106 15 6 -0.002083228 0.000496347 0.000504808 16 1 0.000190363 0.000196873 0.000106968 17 1 0.003199629 -0.001993169 0.000290455 18 1 0.000569035 -0.001161688 0.000379061 19 1 -0.001284012 0.000169924 0.000617702 20 1 0.000031633 0.000154064 -0.000040004 21 1 -0.000258346 -0.000114999 -0.000033888 22 1 -0.000141344 0.000052878 -0.000001812 23 1 -0.000032160 0.000062554 -0.000536977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975702 RMS 0.001314525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752187 RMS 0.000670787 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 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08281 0.00113 0.00485 0.01053 0.01100 Eigenvalues --- 0.01300 0.01515 0.01558 0.01801 0.01935 Eigenvalues --- 0.02169 0.02440 0.02673 0.03026 0.03282 Eigenvalues --- 0.03555 0.03685 0.04157 0.04403 0.04803 Eigenvalues --- 0.05301 0.05653 0.05970 0.06225 0.06798 Eigenvalues --- 0.07308 0.07848 0.08088 0.08463 0.09986 Eigenvalues --- 0.10731 0.11039 0.12866 0.13143 0.13228 Eigenvalues --- 0.13766 0.15176 0.16194 0.20138 0.24907 Eigenvalues --- 0.26118 0.28932 0.29032 0.29839 0.30631 Eigenvalues --- 0.31185 0.32589 0.33255 0.33692 0.34612 Eigenvalues --- 0.35237 0.35747 0.36467 0.37650 0.40151 Eigenvalues --- 0.41560 0.43951 0.47755 0.67277 0.70777 Eigenvalues --- 0.75536 1.19241 1.20647 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.25401 0.20516 -0.19667 0.19439 -0.18542 D38 D39 D24 D21 D4 1 0.17724 0.17697 0.17626 -0.17250 0.16967 RFO step: Lambda0=3.003334934D-06 Lambda=-1.15897719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03339158 RMS(Int)= 0.00117159 Iteration 2 RMS(Cart)= 0.00141625 RMS(Int)= 0.00053806 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00053805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66637 -0.00275 0.00000 -0.00539 -0.00484 2.66153 R2 2.81835 -0.00035 0.00000 -0.01348 -0.01318 2.80517 R3 2.30647 -0.00191 0.00000 0.00025 0.00025 2.30672 R4 4.47284 0.00005 0.00000 -0.00784 -0.00759 4.46524 R5 2.66869 -0.00061 0.00000 -0.00379 -0.00408 2.66461 R6 4.81903 0.00035 0.00000 0.08019 0.07972 4.89875 R7 2.81047 -0.00157 0.00000 0.00121 0.00131 2.81178 R8 2.30684 -0.00059 0.00000 -0.00035 -0.00035 2.30650 R9 2.66624 -0.00203 0.00000 -0.00267 -0.00219 2.66405 R10 2.06351 -0.00016 0.00000 -0.00313 -0.00277 2.06075 R11 2.06786 -0.00014 0.00000 -0.00060 -0.00042 2.06743 R12 5.02509 -0.00054 0.00000 0.05041 0.05019 5.07528 R13 4.61854 -0.00012 0.00000 0.00763 0.00766 4.62621 R14 4.85098 0.00003 0.00000 -0.01338 -0.01319 4.83779 R15 2.82199 -0.00045 0.00000 -0.00380 -0.00387 2.81812 R16 2.64001 0.00018 0.00000 -0.00704 -0.00704 2.63297 R17 2.08606 -0.00072 0.00000 -0.00059 -0.00083 2.08522 R18 2.87240 0.00164 0.00000 0.01592 0.01584 2.88824 R19 2.12402 0.00005 0.00000 -0.00217 -0.00228 2.12174 R20 2.12336 0.00062 0.00000 0.00334 0.00334 2.12670 R21 2.81018 0.00020 0.00000 0.00488 0.00452 2.81470 R22 2.12564 -0.00007 0.00000 -0.00152 -0.00152 2.12412 R23 2.12766 -0.00018 0.00000 -0.00168 -0.00168 2.12598 R24 2.63039 -0.00083 0.00000 0.00358 0.00339 2.63378 R25 2.08167 0.00008 0.00000 0.00150 0.00150 2.08316 R26 2.64235 -0.00131 0.00000 -0.00076 -0.00083 2.64151 R27 2.07787 -0.00001 0.00000 0.00051 0.00051 2.07838 R28 2.07743 -0.00004 0.00000 0.00025 0.00025 2.07767 A1 1.89485 0.00170 0.00000 0.00960 0.00961 1.90446 A2 2.03969 -0.00187 0.00000 -0.01686 -0.01657 2.02312 A3 2.34864 0.00018 0.00000 0.00729 0.00697 2.35561 A4 1.60269 0.00067 0.00000 0.03027 0.02939 1.63209 A5 1.65937 -0.00076 0.00000 -0.05145 -0.05106 1.60831 A6 1.88806 -0.00151 0.00000 -0.00867 -0.00882 1.87925 A7 1.71701 -0.00022 0.00000 0.04792 0.04671 1.76372 A8 1.90254 0.00075 0.00000 0.00432 0.00432 1.90686 A9 2.02238 -0.00034 0.00000 0.00220 0.00219 2.02457 A10 2.35817 -0.00041 0.00000 -0.00646 -0.00646 2.35171 A11 1.86544 0.00027 0.00000 -0.00394 -0.00412 1.86133 A12 2.11449 -0.00008 0.00000 -0.01150 -0.01230 2.10219 A13 2.20757 -0.00049 0.00000 -0.00860 -0.00915 2.19842 A14 1.87265 -0.00120 0.00000 -0.00094 -0.00131 1.87134 A15 2.08711 0.00109 0.00000 0.03878 0.03821 2.12531 A16 2.18854 0.00021 0.00000 0.00134 -0.00065 2.18790 A17 1.37047 0.00013 0.00000 -0.03520 -0.03566 1.33480 A18 1.05248 0.00032 0.00000 0.04906 0.04843 1.10091 A19 1.32980 0.00003 0.00000 0.04112 0.04048 1.37028 A20 2.22617 -0.00036 0.00000 -0.02241 -0.02361 2.20256 A21 1.43137 -0.00074 0.00000 -0.02088 -0.01995 1.41142 A22 2.07858 0.00111 0.00000 0.01329 0.01276 2.09135 A23 2.01829 -0.00078 0.00000 0.00079 0.00042 2.01871 A24 2.09569 0.00010 0.00000 0.01232 0.01133 2.10702 A25 1.99406 -0.00183 0.00000 -0.00980 -0.00956 1.98450 A26 1.91713 0.00136 0.00000 -0.00522 -0.00623 1.91090 A27 1.87521 -0.00001 0.00000 0.00054 0.00095 1.87616 A28 1.88933 0.00022 0.00000 0.01335 0.01358 1.90291 A29 1.90382 0.00116 0.00000 -0.00424 -0.00475 1.89908 A30 1.88130 -0.00088 0.00000 0.00604 0.00663 1.88793 A31 1.97112 0.00078 0.00000 0.00649 0.00614 1.97726 A32 1.91793 -0.00019 0.00000 -0.00132 -0.00106 1.91687 A33 1.91397 -0.00013 0.00000 -0.00660 -0.00669 1.90728 A34 1.91991 -0.00014 0.00000 0.00308 0.00298 1.92290 A35 1.88225 -0.00051 0.00000 -0.00257 -0.00225 1.88000 A36 1.85470 0.00015 0.00000 0.00047 0.00042 1.85512 A37 2.09220 -0.00009 0.00000 -0.00047 -0.00062 2.09158 A38 2.02752 0.00019 0.00000 -0.00278 -0.00305 2.02447 A39 2.10520 -0.00015 0.00000 -0.00926 -0.00941 2.09579 A40 1.12717 -0.00114 0.00000 -0.01764 -0.01846 1.10871 A41 1.82840 0.00015 0.00000 0.00991 0.00988 1.83827 A42 1.62624 0.00026 0.00000 -0.00491 -0.00442 1.62182 A43 2.06574 -0.00014 0.00000 0.00175 0.00163 2.06737 A44 2.10869 -0.00018 0.00000 -0.00396 -0.00397 2.10472 A45 2.09896 0.00023 0.00000 0.00033 0.00030 2.09926 A46 2.05759 0.00037 0.00000 0.00270 0.00258 2.06017 A47 2.10827 -0.00003 0.00000 0.00143 0.00145 2.10972 A48 2.10301 -0.00034 0.00000 -0.00275 -0.00272 2.10029 A49 1.91004 -0.00109 0.00000 -0.01066 -0.01239 1.89765 A50 2.08376 -0.00062 0.00000 -0.05168 -0.05273 2.03104 D1 0.04484 -0.00020 0.00000 0.00621 0.00630 0.05114 D2 -3.10151 0.00015 0.00000 0.01203 0.01165 -3.08986 D3 -0.04697 0.00022 0.00000 0.01619 0.01606 -0.03091 D4 -2.68179 0.00004 0.00000 -0.04943 -0.05026 -2.73205 D5 3.10058 -0.00021 0.00000 0.00899 0.00936 3.10993 D6 0.46576 -0.00040 0.00000 -0.05664 -0.05697 0.40879 D7 -1.45552 -0.00058 0.00000 -0.03217 -0.03228 -1.48780 D8 2.19284 -0.00076 0.00000 -0.09779 -0.09861 2.09424 D9 -0.10113 0.00087 0.00000 0.08120 0.08266 -0.01847 D10 2.25590 0.00106 0.00000 0.08645 0.08710 2.34300 D11 -0.02647 0.00010 0.00000 -0.02538 -0.02541 -0.05187 D12 3.10232 0.00015 0.00000 -0.02172 -0.02146 3.08086 D13 1.15547 0.00008 0.00000 -0.04115 -0.04231 1.11315 D14 -1.99894 0.00012 0.00000 -0.03750 -0.03837 -2.03730 D15 -0.44915 -0.00017 0.00000 0.08708 0.08650 -0.36265 D16 -0.00316 0.00006 0.00000 0.03582 0.03578 0.03262 D17 2.70976 -0.00068 0.00000 -0.01644 -0.01621 2.69355 D18 -3.12843 0.00000 0.00000 0.03104 0.03066 -3.09776 D19 -0.41550 -0.00074 0.00000 -0.02122 -0.02133 -0.43683 D20 0.02978 -0.00021 0.00000 -0.03103 -0.03080 -0.00102 D21 2.62711 0.00027 0.00000 0.05326 0.05293 2.68004 D22 -2.65351 0.00043 0.00000 0.02567 0.02580 -2.62770 D23 -0.05618 0.00091 0.00000 0.10997 0.10953 0.05335 D24 2.28911 0.00080 0.00000 0.02029 0.01953 2.30865 D25 -1.36996 0.00014 0.00000 -0.04186 -0.04210 -1.41206 D26 -1.75841 -0.00024 0.00000 0.03799 0.03920 -1.71921 D27 -1.38639 -0.00023 0.00000 0.03879 0.04018 -1.34621 D28 1.98784 -0.00011 0.00000 -0.04284 -0.04263 1.94520 D29 2.35986 -0.00010 0.00000 -0.04203 -0.04165 2.31821 D30 -1.11093 -0.00022 0.00000 0.03143 0.03189 -1.07904 D31 0.89181 -0.00052 0.00000 0.02813 0.02830 0.92010 D32 3.02897 -0.00015 0.00000 0.02908 0.02937 3.05833 D33 0.11754 0.00042 0.00000 -0.00252 -0.00226 0.11527 D34 -1.99012 -0.00031 0.00000 0.00379 0.00337 -1.98675 D35 -1.25156 -0.00014 0.00000 0.04711 0.04669 -1.20487 D36 0.87517 -0.00011 0.00000 0.05366 0.05298 0.92815 D37 2.91706 -0.00044 0.00000 0.05836 0.05806 2.97513 D38 0.54839 -0.00048 0.00000 0.01186 0.01161 0.56000 D39 2.67513 -0.00045 0.00000 0.01841 0.01790 2.69302 D40 -1.56617 -0.00078 0.00000 0.02311 0.02298 -1.54319 D41 -3.03682 0.00052 0.00000 0.07564 0.07561 -2.96121 D42 -0.91008 0.00055 0.00000 0.08220 0.08190 -0.82818 D43 1.13181 0.00023 0.00000 0.08690 0.08698 1.21879 D44 1.62573 -0.00033 0.00000 -0.00797 -0.00861 1.61712 D45 -1.33570 -0.00026 0.00000 -0.01625 -0.01676 -1.35246 D46 -0.62174 0.00024 0.00000 0.02736 0.02791 -0.59384 D47 2.70002 0.00031 0.00000 0.01909 0.01976 2.71977 D48 2.98342 -0.00060 0.00000 -0.03636 -0.03661 2.94681 D49 0.02199 -0.00053 0.00000 -0.04464 -0.04476 -0.02277 D50 0.04555 0.00025 0.00000 -0.03542 -0.03569 0.00987 D51 2.19643 0.00047 0.00000 -0.02780 -0.02821 2.16822 D52 -2.05412 0.00047 0.00000 -0.03183 -0.03218 -2.08631 D53 -2.09637 -0.00043 0.00000 -0.03198 -0.03120 -2.12757 D54 0.05451 -0.00020 0.00000 -0.02435 -0.02372 0.03079 D55 2.08714 -0.00020 0.00000 -0.02839 -0.02769 2.05945 D56 2.14421 -0.00014 0.00000 -0.04429 -0.04410 2.10011 D57 -1.98810 0.00008 0.00000 -0.03666 -0.03662 -2.02472 D58 0.04453 0.00008 0.00000 -0.04070 -0.04059 0.00394 D59 -0.59190 -0.00062 0.00000 -0.09026 -0.09051 -0.68241 D60 -1.19957 0.00055 0.00000 -0.08548 -0.08396 -1.28353 D61 1.59615 -0.00186 0.00000 -0.09694 -0.09746 1.49869 D62 0.98849 -0.00069 0.00000 -0.09217 -0.09092 0.89757 D63 -2.62997 -0.00084 0.00000 -0.09150 -0.09200 -2.72197 D64 3.04555 0.00033 0.00000 -0.08672 -0.08546 2.96009 D65 -0.60304 -0.00019 0.00000 0.03115 0.03155 -0.57149 D66 2.89621 -0.00002 0.00000 0.06999 0.07014 2.96635 D67 -2.75282 -0.00039 0.00000 0.02596 0.02628 -2.72654 D68 0.74642 -0.00022 0.00000 0.06480 0.06487 0.81129 D69 1.51469 -0.00021 0.00000 0.02520 0.02546 1.54015 D70 -1.26925 -0.00004 0.00000 0.06404 0.06405 -1.20520 D71 2.21593 -0.00005 0.00000 0.01151 0.01109 2.22703 D72 0.58106 0.00029 0.00000 0.00920 0.00917 0.59023 D73 -2.71013 -0.00041 0.00000 -0.00511 -0.00552 -2.71565 D74 -1.29940 -0.00015 0.00000 -0.02764 -0.02767 -1.32707 D75 -2.93427 0.00018 0.00000 -0.02994 -0.02960 -2.96387 D76 0.05772 -0.00051 0.00000 -0.04426 -0.04428 0.01344 D77 -1.15054 0.00040 0.00000 -0.02699 -0.02631 -1.17685 D78 1.81145 0.00037 0.00000 -0.01830 -0.01776 1.79369 D79 0.04964 -0.00084 0.00000 -0.04223 -0.04253 0.00711 D80 3.01164 -0.00088 0.00000 -0.03353 -0.03398 2.97765 D81 -2.94321 -0.00011 0.00000 -0.02762 -0.02752 -2.97073 D82 0.01878 -0.00015 0.00000 -0.01892 -0.01897 -0.00019 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.156158 0.001800 NO RMS Displacement 0.033971 0.001200 NO Predicted change in Energy=-7.000187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590596 -1.735323 0.125440 2 8 0 -2.177223 -1.238965 1.305757 3 6 0 -2.565970 0.094451 1.062601 4 6 0 -2.146016 0.485415 -0.310253 5 6 0 -1.543309 -0.650939 -0.887190 6 1 0 -2.677888 1.270866 -0.848183 7 1 0 -1.492470 -0.865309 -1.958814 8 8 0 -3.155597 0.654335 1.972876 9 8 0 -1.247484 -2.906475 0.151878 10 6 0 0.615179 -0.330341 -0.834209 11 6 0 0.807708 -0.142061 0.632559 12 6 0 0.145989 1.121388 1.181920 13 6 0 -0.573224 1.909106 0.142319 14 6 0 -0.094030 1.930861 -1.166269 15 6 0 0.521741 0.781149 -1.669174 16 1 0 -0.555134 0.851833 2.018117 17 1 0 0.404012 -1.034770 1.180943 18 1 0 1.915233 -0.084063 0.823733 19 1 0 0.921994 -1.311841 -1.234370 20 1 0 -1.207886 2.731125 0.512040 21 1 0 -0.332537 2.770194 -1.835793 22 1 0 0.771986 0.707184 -2.737215 23 1 0 0.933123 1.787147 1.632315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408422 0.000000 3 C 2.275456 1.410052 0.000000 4 C 2.330236 2.363461 1.487932 0.000000 5 C 1.484434 2.357252 2.324462 1.409756 0.000000 6 H 3.341754 3.345052 2.246680 1.090500 2.232067 7 H 2.260678 3.356475 3.347012 2.229199 1.094037 8 O 3.401870 2.233125 1.220546 2.502093 3.533156 9 O 1.220664 2.230794 3.401967 3.539186 2.500923 10 C 2.785740 3.633533 3.728008 2.926463 2.182810 11 C 2.923615 3.250571 3.409190 3.163402 2.845325 12 C 3.506092 3.314199 2.902337 2.807905 3.205633 13 C 3.783807 3.719778 2.847969 2.169192 2.924856 14 C 4.165229 4.527516 3.801414 2.651929 2.973884 15 C 3.743694 4.496163 4.179486 3.008497 2.631882 16 H 3.368648 2.740449 2.351616 2.843673 3.416960 17 H 2.362906 2.592305 3.179612 3.322239 2.866454 18 H 3.937654 4.279527 4.491114 4.254877 3.900015 19 H 2.888170 4.007830 4.406770 3.673800 2.575857 20 H 4.499454 4.163078 3.016548 2.568944 3.675419 21 H 5.072360 5.417154 4.533047 3.291838 3.750995 22 H 4.443245 5.369446 5.094702 3.801850 3.260012 23 H 4.587770 4.351809 3.928542 3.866416 4.292421 6 7 8 9 10 6 H 0.000000 7 H 2.683647 0.000000 8 O 2.926891 4.531390 0.000000 9 O 4.527290 2.946420 4.431286 0.000000 10 C 3.661741 2.448083 4.802923 3.328414 0.000000 11 C 4.042071 3.539650 4.258930 3.478053 1.491283 12 C 3.481083 4.061493 3.426984 4.384796 2.528326 13 C 2.412064 3.599605 3.405002 4.862565 2.716805 14 C 2.685720 3.225265 4.566940 5.144685 2.392964 15 C 3.339382 2.617587 5.177202 4.477159 1.393309 16 H 3.591287 4.432060 2.608344 4.252890 3.301959 17 H 4.351024 3.671979 4.018836 2.699943 2.145146 18 H 5.072267 4.468261 5.251579 4.291874 2.121218 19 H 4.447321 2.560048 5.547885 3.028394 1.103452 20 H 2.478602 4.372693 3.200106 5.649232 3.809006 21 H 2.953647 3.818044 5.191579 6.083792 3.393325 22 H 3.973388 2.864682 6.132998 5.048133 2.173126 23 H 4.411214 5.080869 4.256392 5.383013 3.266280 11 12 13 14 15 11 C 0.000000 12 C 1.528389 0.000000 13 C 2.520832 1.489475 0.000000 14 C 2.888930 2.495365 1.393737 0.000000 15 C 2.496411 2.895805 2.398487 1.397828 0.000000 16 H 2.182873 1.124037 2.153317 3.393705 3.841975 17 H 1.122776 2.171542 3.271106 3.814763 3.381507 18 H 1.125399 2.170630 3.260286 3.472343 2.984125 19 H 2.206098 3.515856 3.808602 3.398832 2.174825 20 H 3.511743 2.207480 1.102363 2.167445 3.398780 21 H 3.984237 3.471907 2.170790 1.099831 2.171140 22 H 3.475323 3.990370 3.397929 2.171460 1.099457 23 H 2.176484 1.125020 2.122273 2.984589 3.475787 16 17 18 19 20 16 H 0.000000 17 H 2.275981 0.000000 18 H 2.899167 1.820779 0.000000 19 H 4.176370 2.485722 2.594177 0.000000 20 H 2.495214 4.150615 4.216196 4.892025 0.000000 21 H 4.310717 4.911308 4.502481 4.312605 2.506009 22 H 4.939166 4.303693 3.822753 2.521410 4.309743 23 H 1.799601 2.906357 2.262691 4.221579 2.594230 21 22 23 21 H 0.000000 22 H 2.507696 0.000000 23 H 3.820478 4.503896 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 -1.423195 -1.134194 -0.237459 2 8 0 -2.045291 0.010262 0.298143 3 6 0 -1.403777 1.141157 -0.247553 4 6 0 -0.279528 0.696650 -1.114975 5 6 0 -0.295873 -0.712985 -1.106524 6 1 0 0.071127 1.328109 -1.931975 7 1 0 0.087082 -1.355355 -1.905037 8 8 0 -1.869996 2.224449 0.066852 9 8 0 -1.902313 -2.206632 0.094720 10 6 0 1.316196 -1.366533 0.212098 11 6 0 0.904910 -0.684426 1.472851 12 6 0 0.969659 0.840637 1.395629 13 6 0 1.419337 1.344489 0.068053 14 6 0 2.334922 0.606461 -0.679958 15 6 0 2.286452 -0.788450 -0.603825 16 1 0 -0.031906 1.278536 1.657492 17 1 0 -0.140469 -0.993285 1.741956 18 1 0 1.595760 -1.036084 2.288686 19 1 0 1.115349 -2.450649 0.167846 20 1 0 1.319353 2.430000 -0.095883 21 1 0 2.972530 1.099148 -1.428520 22 1 0 2.884854 -1.403261 -1.291378 23 1 0 1.692503 1.221371 2.169068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214124 0.8873135 0.6791765 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 471.1838355470 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.012349 0.003373 -0.022630 Ang= -2.98 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) = -0.498995626980E-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 0.000259173 -0.002880528 -0.000483629 2 8 -0.002137991 0.000908045 -0.000169067 3 6 -0.001436591 0.001003695 0.001794658 4 6 -0.000663950 -0.003496908 -0.001263740 5 6 -0.000401591 0.002931179 -0.002054739 6 1 -0.000472792 0.001309114 -0.000678149 7 1 0.000286271 -0.001185759 0.001723712 8 8 -0.000002203 0.000257746 0.000383683 9 8 0.000482845 -0.000622943 -0.000432748 10 6 0.002263510 0.001594355 -0.000249856 11 6 -0.003664287 0.004417783 -0.000431002 12 6 0.001418649 -0.002645880 -0.002252025 13 6 0.002273999 0.000754027 -0.000465514 14 6 -0.000421550 0.000892311 0.000849113 15 6 -0.000567111 -0.001228197 0.001097517 16 1 0.000945256 0.000369117 0.000616308 17 1 0.003080738 -0.001021137 0.001605742 18 1 -0.000687306 -0.001576351 0.000405191 19 1 -0.000499228 0.000808429 0.000053132 20 1 -0.000354777 -0.000508983 0.000306779 21 1 0.000007964 -0.000176050 -0.000046646 22 1 -0.000026238 -0.000076822 -0.000012761 23 1 0.000317207 0.000173758 -0.000295957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417783 RMS 0.001426198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388658 RMS 0.000619422 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 14 16 17 18 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 --- -0.08188 0.00003 0.00781 0.01063 0.01129 Eigenvalues --- 0.01313 0.01534 0.01589 0.01815 0.01964 Eigenvalues --- 0.02168 0.02475 0.02700 0.03067 0.03319 Eigenvalues --- 0.03539 0.03708 0.04132 0.04395 0.04784 Eigenvalues --- 0.05283 0.05624 0.05945 0.06190 0.06782 Eigenvalues --- 0.07381 0.07922 0.08165 0.08486 0.09974 Eigenvalues --- 0.10748 0.10993 0.12805 0.13088 0.13187 Eigenvalues --- 0.13769 0.15167 0.16222 0.20228 0.24770 Eigenvalues --- 0.26122 0.28840 0.28909 0.29902 0.30637 Eigenvalues --- 0.31180 0.32568 0.33245 0.33651 0.34538 Eigenvalues --- 0.35195 0.35736 0.36466 0.37628 0.40161 Eigenvalues --- 0.41529 0.43936 0.47716 0.67193 0.70734 Eigenvalues --- 0.75529 1.19234 1.20629 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 0.23080 -0.21571 0.20889 -0.19489 0.19474 D8 D24 D4 D21 D39 1 -0.18717 -0.17811 -0.17174 0.16856 -0.16750 RFO step: Lambda0=9.208896534D-05 Lambda=-8.38904550D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.04257740 RMS(Int)= 0.00148771 Iteration 2 RMS(Cart)= 0.00154243 RMS(Int)= 0.00048882 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00048882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66153 0.00146 0.00000 0.00128 0.00161 2.66314 R2 2.80517 0.00129 0.00000 0.01061 0.01071 2.81588 R3 2.30672 0.00072 0.00000 -0.00008 -0.00008 2.30665 R4 4.46524 0.00112 0.00000 0.03607 0.03592 4.50116 R5 2.66461 0.00060 0.00000 -0.00187 -0.00229 2.66232 R6 4.89875 0.00212 0.00000 0.21633 0.21602 5.11477 R7 2.81178 0.00131 0.00000 -0.00310 -0.00308 2.80871 R8 2.30650 0.00041 0.00000 0.00025 0.00025 2.30674 R9 2.66405 -0.00062 0.00000 0.00521 0.00584 2.66989 R10 2.06075 0.00099 0.00000 0.00612 0.00613 2.06687 R11 2.06743 -0.00155 0.00000 -0.00682 -0.00654 2.06089 R12 5.07528 0.00134 0.00000 -0.05174 -0.05193 5.02334 R13 4.62621 0.00043 0.00000 -0.04629 -0.04670 4.57951 R14 4.83779 -0.00048 0.00000 -0.11373 -0.11321 4.72458 R15 2.81812 -0.00086 0.00000 0.00352 0.00349 2.82160 R16 2.63297 -0.00123 0.00000 0.00267 0.00279 2.63576 R17 2.08522 -0.00076 0.00000 -0.00337 -0.00318 2.08204 R18 2.88824 -0.00339 0.00000 -0.02020 -0.02025 2.86798 R19 2.12174 0.00170 0.00000 0.00469 0.00478 2.12652 R20 2.12670 -0.00069 0.00000 -0.00067 -0.00067 2.12603 R21 2.81470 -0.00038 0.00000 -0.00214 -0.00215 2.81255 R22 2.12412 -0.00022 0.00000 0.00187 0.00187 2.12599 R23 2.12598 0.00021 0.00000 0.00240 0.00240 2.12838 R24 2.63378 -0.00116 0.00000 -0.00050 -0.00048 2.63330 R25 2.08316 -0.00007 0.00000 -0.00109 -0.00109 2.08207 R26 2.64151 0.00018 0.00000 -0.00470 -0.00484 2.63667 R27 2.07838 -0.00011 0.00000 -0.00034 -0.00034 2.07804 R28 2.07767 0.00001 0.00000 -0.00038 -0.00038 2.07729 A1 1.90446 -0.00110 0.00000 -0.00391 -0.00378 1.90068 A2 2.02312 0.00106 0.00000 0.00763 0.00798 2.03110 A3 2.35561 0.00005 0.00000 -0.00372 -0.00422 2.35139 A4 1.63209 -0.00019 0.00000 0.00112 -0.00013 1.63196 A5 1.60831 -0.00001 0.00000 -0.06176 -0.06185 1.54646 A6 1.87925 0.00099 0.00000 0.00828 0.00839 1.88764 A7 1.76372 0.00042 0.00000 0.03431 0.03293 1.79665 A8 1.90686 -0.00102 0.00000 -0.00579 -0.00588 1.90098 A9 2.02457 0.00051 0.00000 0.00130 0.00134 2.02592 A10 2.35171 0.00051 0.00000 0.00451 0.00455 2.35626 A11 1.86133 0.00069 0.00000 0.00804 0.00830 1.86963 A12 2.10219 -0.00031 0.00000 0.00080 0.00009 2.10228 A13 2.19842 -0.00002 0.00000 0.00952 0.00934 2.20776 A14 1.87134 0.00045 0.00000 -0.00616 -0.00663 1.86471 A15 2.12531 -0.00065 0.00000 -0.03229 -0.03230 2.09301 A16 2.18790 0.00022 0.00000 0.01244 0.01127 2.19916 A17 1.33480 0.00021 0.00000 0.02324 0.02181 1.35661 A18 1.10091 0.00038 0.00000 -0.01532 -0.01643 1.08448 A19 1.37028 0.00025 0.00000 0.01252 0.01152 1.38180 A20 2.20256 -0.00002 0.00000 0.00847 0.00679 2.20935 A21 1.41142 0.00015 0.00000 0.05095 0.05123 1.46265 A22 2.09135 0.00009 0.00000 -0.00672 -0.00693 2.08442 A23 2.01871 -0.00001 0.00000 0.00022 0.00045 2.01916 A24 2.10702 -0.00002 0.00000 -0.00393 -0.00426 2.10276 A25 1.98450 0.00022 0.00000 -0.00378 -0.00436 1.98014 A26 1.91090 -0.00030 0.00000 0.00380 0.00302 1.91393 A27 1.87616 -0.00004 0.00000 -0.00450 -0.00393 1.87223 A28 1.90291 0.00083 0.00000 0.01877 0.01953 1.92244 A29 1.89908 -0.00022 0.00000 -0.00254 -0.00268 1.89639 A30 1.88793 -0.00056 0.00000 -0.01288 -0.01284 1.87509 A31 1.97726 0.00047 0.00000 0.00465 0.00423 1.98148 A32 1.91687 -0.00024 0.00000 -0.00029 -0.00006 1.91682 A33 1.90728 -0.00013 0.00000 0.00470 0.00466 1.91194 A34 1.92290 0.00003 0.00000 -0.00318 -0.00320 1.91970 A35 1.88000 -0.00004 0.00000 0.00577 0.00599 1.88600 A36 1.85512 -0.00014 0.00000 -0.01259 -0.01263 1.84248 A37 2.09158 0.00013 0.00000 0.00592 0.00585 2.09743 A38 2.02447 -0.00024 0.00000 -0.00098 -0.00110 2.02337 A39 2.09579 0.00025 0.00000 0.00409 0.00404 2.09983 A40 1.10871 0.00129 0.00000 0.02915 0.02927 1.13798 A41 1.83827 -0.00052 0.00000 -0.02331 -0.02401 1.81426 A42 1.62182 -0.00029 0.00000 -0.00254 -0.00227 1.61955 A43 2.06737 -0.00066 0.00000 -0.00231 -0.00249 2.06488 A44 2.10472 0.00051 0.00000 0.00231 0.00241 2.10713 A45 2.09926 0.00023 0.00000 0.00050 0.00054 2.09979 A46 2.06017 0.00017 0.00000 -0.00390 -0.00395 2.05623 A47 2.10972 -0.00015 0.00000 0.00010 0.00014 2.10986 A48 2.10029 0.00001 0.00000 0.00340 0.00338 2.10367 A49 1.89765 0.00007 0.00000 -0.03880 -0.04056 1.85709 A50 2.03104 -0.00040 0.00000 -0.08790 -0.08741 1.94362 D1 0.05114 -0.00007 0.00000 -0.00853 -0.00848 0.04267 D2 -3.08986 -0.00010 0.00000 -0.01296 -0.01331 -3.10316 D3 -0.03091 0.00008 0.00000 0.00745 0.00736 -0.02354 D4 -2.73205 -0.00007 0.00000 0.05705 0.05591 -2.67614 D5 3.10993 0.00013 0.00000 0.01308 0.01346 3.12339 D6 0.40879 -0.00003 0.00000 0.06269 0.06201 0.47080 D7 -1.48780 -0.00007 0.00000 -0.07441 -0.07485 -1.56265 D8 2.09424 -0.00023 0.00000 -0.02481 -0.02630 2.06793 D9 -0.01847 -0.00021 0.00000 0.09748 0.09699 0.07853 D10 2.34300 -0.00019 0.00000 0.08612 0.08697 2.42997 D11 -0.05187 0.00005 0.00000 0.00672 0.00668 -0.04519 D12 3.08086 0.00031 0.00000 0.00858 0.00877 3.08963 D13 1.11315 -0.00011 0.00000 -0.04196 -0.04275 1.07040 D14 -2.03730 0.00015 0.00000 -0.04010 -0.04066 -2.07797 D15 -0.36265 -0.00004 0.00000 0.06222 0.06193 -0.30072 D16 0.03262 -0.00002 0.00000 -0.00230 -0.00226 0.03035 D17 2.69355 0.00067 0.00000 0.03413 0.03438 2.72793 D18 -3.09776 -0.00034 0.00000 -0.00462 -0.00487 -3.10264 D19 -0.43683 0.00035 0.00000 0.03181 0.03176 -0.40506 D20 -0.00102 -0.00003 0.00000 -0.00303 -0.00301 -0.00403 D21 2.68004 -0.00014 0.00000 -0.06954 -0.06984 2.61020 D22 -2.62770 -0.00069 0.00000 -0.03892 -0.03919 -2.66690 D23 0.05335 -0.00080 0.00000 -0.10543 -0.10602 -0.05267 D24 2.30865 -0.00073 0.00000 -0.03229 -0.03268 2.27596 D25 -1.41206 0.00028 0.00000 0.01045 0.01046 -1.40160 D26 -1.71921 0.00023 0.00000 -0.03504 -0.03419 -1.75340 D27 -1.34621 0.00010 0.00000 -0.04620 -0.04668 -1.39289 D28 1.94520 0.00004 0.00000 0.03180 0.03225 1.97746 D29 2.31821 -0.00009 0.00000 0.02064 0.01976 2.33796 D30 -1.07904 0.00033 0.00000 0.03161 0.03198 -1.04706 D31 0.92010 -0.00010 0.00000 0.04102 0.04095 0.96105 D32 3.05833 -0.00008 0.00000 0.03517 0.03535 3.09368 D33 0.11527 0.00023 0.00000 0.09075 0.09151 0.20678 D34 -1.98675 0.00000 0.00000 0.05875 0.05834 -1.92841 D35 -1.20487 -0.00097 0.00000 -0.02293 -0.02284 -1.22771 D36 0.92815 0.00004 0.00000 0.00155 0.00173 0.92989 D37 2.97513 -0.00080 0.00000 -0.01424 -0.01409 2.96104 D38 0.56000 -0.00070 0.00000 0.05069 0.05067 0.61067 D39 2.69302 0.00031 0.00000 0.07517 0.07524 2.76827 D40 -1.54319 -0.00053 0.00000 0.05938 0.05942 -1.48376 D41 -2.96121 -0.00051 0.00000 0.02127 0.02150 -2.93971 D42 -0.82818 0.00050 0.00000 0.04575 0.04608 -0.78211 D43 1.21879 -0.00034 0.00000 0.02996 0.03026 1.24904 D44 1.61712 0.00037 0.00000 0.02024 0.01943 1.63655 D45 -1.35246 0.00017 0.00000 0.02255 0.02188 -1.33057 D46 -0.59384 0.00029 0.00000 -0.01851 -0.01824 -0.61208 D47 2.71977 0.00009 0.00000 -0.01620 -0.01579 2.70399 D48 2.94681 0.00008 0.00000 0.01156 0.01135 2.95816 D49 -0.02277 -0.00011 0.00000 0.01386 0.01381 -0.00896 D50 0.00987 0.00052 0.00000 -0.05624 -0.05638 -0.04651 D51 2.16822 0.00073 0.00000 -0.05726 -0.05755 2.11067 D52 -2.08631 0.00036 0.00000 -0.06990 -0.07014 -2.15644 D53 -2.12757 0.00014 0.00000 -0.07243 -0.07188 -2.19945 D54 0.03079 0.00034 0.00000 -0.07345 -0.07305 -0.04226 D55 2.05945 -0.00003 0.00000 -0.08609 -0.08564 1.97381 D56 2.10011 0.00047 0.00000 -0.06616 -0.06597 2.03414 D57 -2.02472 0.00067 0.00000 -0.06719 -0.06715 -2.09187 D58 0.00394 0.00030 0.00000 -0.07982 -0.07973 -0.07580 D59 -0.68241 0.00006 0.00000 -0.06021 -0.05993 -0.74234 D60 -1.28353 -0.00012 0.00000 -0.03195 -0.03061 -1.31414 D61 1.49869 0.00070 0.00000 -0.04978 -0.04995 1.44874 D62 0.89757 0.00052 0.00000 -0.02153 -0.02063 0.87694 D63 -2.72197 0.00058 0.00000 -0.04967 -0.04972 -2.77169 D64 2.96009 0.00040 0.00000 -0.02142 -0.02039 2.93970 D65 -0.57149 -0.00010 0.00000 0.03694 0.03715 -0.53434 D66 2.96635 -0.00050 0.00000 0.01216 0.01221 2.97856 D67 -2.72654 -0.00016 0.00000 0.03636 0.03659 -2.68995 D68 0.81129 -0.00056 0.00000 0.01158 0.01165 0.82295 D69 1.54015 0.00000 0.00000 0.04980 0.04997 1.59012 D70 -1.20520 -0.00039 0.00000 0.02502 0.02503 -1.18017 D71 2.22703 -0.00039 0.00000 -0.01927 -0.01969 2.20734 D72 0.59023 -0.00072 0.00000 -0.00659 -0.00647 0.58376 D73 -2.71565 -0.00018 0.00000 -0.00305 -0.00324 -2.71888 D74 -1.32707 -0.00010 0.00000 0.00541 0.00521 -1.32186 D75 -2.96387 -0.00042 0.00000 0.01809 0.01843 -2.94544 D76 0.01344 0.00012 0.00000 0.02163 0.02166 0.03510 D77 -1.17685 -0.00075 0.00000 -0.02523 -0.02507 -1.20192 D78 1.79369 -0.00057 0.00000 -0.02786 -0.02785 1.76584 D79 0.00711 0.00042 0.00000 -0.00322 -0.00338 0.00373 D80 2.97765 0.00060 0.00000 -0.00585 -0.00616 2.97149 D81 -2.97073 -0.00015 0.00000 -0.00692 -0.00678 -2.97751 D82 -0.00019 0.00003 0.00000 -0.00955 -0.00956 -0.00975 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.182597 0.001800 NO RMS Displacement 0.043422 0.001200 NO Predicted change in Energy=-4.706700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580501 -1.720169 0.176888 2 8 0 -2.209435 -1.190092 1.321225 3 6 0 -2.602211 0.131950 1.033538 4 6 0 -2.149206 0.481559 -0.338198 5 6 0 -1.519140 -0.664416 -0.872883 6 1 0 -2.652616 1.270735 -0.903927 7 1 0 -1.487012 -0.945719 -1.926067 8 8 0 -3.216234 0.712952 1.914142 9 8 0 -1.214894 -2.882549 0.248504 10 6 0 0.596403 -0.324012 -0.855743 11 6 0 0.826371 -0.147274 0.608944 12 6 0 0.145919 1.081745 1.183247 13 6 0 -0.562648 1.900406 0.162032 14 6 0 -0.092949 1.944678 -1.149159 15 6 0 0.507124 0.800525 -1.676032 16 1 0 -0.569774 0.776896 1.995982 17 1 0 0.489623 -1.069400 1.159029 18 1 0 1.936452 -0.049208 0.763319 19 1 0 0.900557 -1.297326 -1.272931 20 1 0 -1.201431 2.709240 0.551481 21 1 0 -0.324840 2.799766 -1.800529 22 1 0 0.745727 0.737960 -2.747256 23 1 0 0.912315 1.736721 1.685420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409272 0.000000 3 C 2.282123 1.408840 0.000000 4 C 2.331597 2.356211 1.486304 0.000000 5 C 1.490101 2.359439 2.332742 1.412845 0.000000 6 H 3.356054 3.347145 2.247919 1.093741 2.242887 7 H 2.242974 3.335644 3.341302 2.235386 1.090578 8 O 3.407896 2.233108 1.220676 2.503023 3.541861 9 O 1.220624 2.237019 3.410004 3.540392 2.504034 10 C 2.784690 3.655409 3.742782 2.907777 2.142823 11 C 2.907525 3.287998 3.466038 3.185367 2.822174 12 C 3.441513 3.275359 2.911485 2.818265 3.170043 13 C 3.760959 3.688741 2.836684 2.186440 2.926471 14 C 4.171609 4.517642 3.787683 2.650767 2.986255 15 C 3.761036 4.508415 4.178125 2.991259 2.626185 16 H 3.250540 2.648174 2.339456 2.833765 3.347994 17 H 2.381914 2.706619 3.319401 3.407429 2.885793 18 H 3.937636 4.336042 4.550308 4.264698 3.872564 19 H 2.904551 4.051320 4.430802 3.652288 2.532892 20 H 4.461354 4.100411 2.972707 2.579218 3.675773 21 H 5.090843 5.405184 4.509501 3.292538 3.779873 22 H 4.472622 5.385434 5.086289 3.774908 3.257230 23 H 4.521050 4.294671 3.918180 3.878579 4.268764 6 7 8 9 10 6 H 0.000000 7 H 2.704824 0.000000 8 O 2.927507 4.526434 0.000000 9 O 4.543667 2.924742 4.439295 0.000000 10 C 3.619623 2.423372 4.825325 3.323593 0.000000 11 C 4.050046 3.523568 4.334303 3.431968 1.493127 12 C 3.496257 4.055232 3.460389 4.294320 2.517254 13 C 2.429139 3.648977 3.394327 4.827997 2.706899 14 C 2.658238 3.301725 4.544873 5.149208 2.389195 15 C 3.286519 2.662417 5.173047 4.498246 1.394786 16 H 3.604383 4.380776 2.648497 4.106263 3.271744 17 H 4.427830 3.666087 4.180950 2.649895 2.150886 18 H 5.057816 4.444844 5.334366 4.268939 2.119578 19 H 4.399561 2.500139 5.580915 3.050053 1.101769 20 H 2.508674 4.424763 3.146655 5.600007 3.796460 21 H 2.925812 3.923654 5.149149 6.105689 3.391061 22 H 3.902620 2.914489 6.117711 5.091826 2.174373 23 H 4.430643 5.098538 4.259734 5.284638 3.286934 11 12 13 14 15 11 C 0.000000 12 C 1.517671 0.000000 13 C 2.514378 1.488339 0.000000 14 C 2.883113 2.498366 1.393484 0.000000 15 C 2.494265 2.895692 2.394291 1.395267 0.000000 16 H 2.174209 1.125028 2.150744 3.388656 3.826742 17 H 1.125304 2.178564 3.304697 3.840805 3.396247 18 H 1.125047 2.159028 3.226150 3.428064 2.952195 19 H 2.206711 3.501752 3.798101 3.393076 2.172155 20 H 3.503563 2.205272 1.101784 2.169208 3.394727 21 H 3.976919 3.475072 2.171876 1.099650 2.169016 22 H 3.471918 3.990841 3.395155 2.171050 1.099257 23 H 2.171549 1.126292 2.126740 3.014738 3.512835 16 17 18 19 20 16 H 0.000000 17 H 2.287274 0.000000 18 H 2.912572 1.814027 0.000000 19 H 4.141263 2.476942 2.603304 0.000000 20 H 2.493898 4.184124 4.183327 4.878463 0.000000 21 H 4.308769 4.938904 4.450102 4.308842 2.511684 22 H 4.922435 4.311751 3.789670 2.517934 4.308020 23 H 1.792847 2.886186 2.255808 4.237619 2.588347 21 22 23 21 H 0.000000 22 H 2.508675 0.000000 23 H 3.848696 4.546855 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 -1.398153 -1.149616 -0.241921 2 8 0 -2.047010 -0.015947 0.287066 3 6 0 -1.428109 1.132308 -0.245194 4 6 0 -0.292755 0.711947 -1.107382 5 6 0 -0.273532 -0.700763 -1.110345 6 1 0 0.073340 1.369167 -1.901301 7 1 0 0.068884 -1.335518 -1.928390 8 8 0 -1.917204 2.203426 0.076587 9 8 0 -1.845640 -2.235268 0.091304 10 6 0 1.355511 -1.342097 0.125211 11 6 0 0.944038 -0.755283 1.435085 12 6 0 0.919802 0.762194 1.436198 13 6 0 1.370979 1.364622 0.152191 14 6 0 2.315619 0.709294 -0.635209 15 6 0 2.311863 -0.685894 -0.649524 16 1 0 -0.113671 1.127112 1.690079 17 1 0 -0.063693 -1.159248 1.731056 18 1 0 1.686396 -1.103913 2.205210 19 1 0 1.197472 -2.427112 0.017222 20 1 0 1.219572 2.451189 0.050320 21 1 0 2.943625 1.269852 -1.342750 22 1 0 2.928259 -1.238597 -1.372670 23 1 0 1.587066 1.149113 2.256921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217659 0.8890358 0.6798063 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 471.3405854376 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.015981 0.000494 -0.011475 Ang= -2.26 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) = -0.500319295917E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000449709 0.001105409 -0.000046691 2 8 -0.000949958 -0.003086308 0.001033750 3 6 -0.000591050 0.000016312 -0.001349001 4 6 0.001893776 0.002064766 -0.001284473 5 6 -0.000908414 0.000653291 0.002509716 6 1 0.000272389 -0.001575547 0.000033234 7 1 0.000278806 0.000343429 -0.001848163 8 8 0.000240563 0.000149251 0.000108272 9 8 -0.000558780 0.000423262 0.000387906 10 6 0.000346863 -0.001673735 0.001749922 11 6 0.000447619 -0.001535429 -0.003056828 12 6 -0.001536646 0.001675016 0.002821140 13 6 -0.001852333 -0.000737188 0.000223333 14 6 0.000623028 0.001311544 -0.000983329 15 6 -0.000804867 0.000982009 -0.000689099 16 1 0.000541028 0.000358809 0.000700564 17 1 0.001888178 0.001044892 0.000625555 18 1 0.000542789 -0.001666625 0.000278053 19 1 0.000426936 -0.000429584 -0.000221998 20 1 -0.000202505 0.000158657 0.000225546 21 1 -0.000192900 0.000059279 0.000061589 22 1 0.000248184 0.000051316 -0.000043494 23 1 0.000297004 0.000307175 -0.001235504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086308 RMS 0.001146555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003187515 RMS 0.000538249 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 19 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 --- -0.08268 0.00112 0.00710 0.01064 0.01135 Eigenvalues --- 0.01326 0.01526 0.01546 0.01797 0.01979 Eigenvalues --- 0.02151 0.02500 0.02687 0.03073 0.03269 Eigenvalues --- 0.03508 0.03687 0.04118 0.04375 0.04739 Eigenvalues --- 0.05277 0.05604 0.05912 0.06140 0.06782 Eigenvalues --- 0.07307 0.07874 0.08097 0.08481 0.09918 Eigenvalues --- 0.10759 0.11046 0.12783 0.13016 0.13186 Eigenvalues --- 0.13736 0.15112 0.16169 0.20003 0.24627 Eigenvalues --- 0.26136 0.28667 0.28768 0.29885 0.30633 Eigenvalues --- 0.31045 0.32526 0.33207 0.33578 0.34423 Eigenvalues --- 0.35176 0.35707 0.36465 0.37564 0.40154 Eigenvalues --- 0.41413 0.43921 0.47612 0.67162 0.70633 Eigenvalues --- 0.75538 1.19222 1.20606 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D8 D72 1 -0.23911 0.20352 -0.19535 0.19277 0.19009 D21 D17 D4 D39 D6 1 -0.18290 -0.18284 0.18015 0.17312 0.17250 RFO step: Lambda0=2.112283066D-05 Lambda=-4.11286619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01010335 RMS(Int)= 0.00010096 Iteration 2 RMS(Cart)= 0.00010673 RMS(Int)= 0.00006033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00094 0.00000 -0.00282 -0.00285 2.66029 R2 2.81588 0.00023 0.00000 -0.00366 -0.00369 2.81219 R3 2.30665 -0.00055 0.00000 0.00005 0.00005 2.30670 R4 4.50116 0.00048 0.00000 0.02144 0.02159 4.52276 R5 2.66232 0.00139 0.00000 0.00212 0.00208 2.66441 R6 5.11477 0.00129 0.00000 0.05557 0.05553 5.17030 R7 2.80871 0.00042 0.00000 0.00326 0.00328 2.81198 R8 2.30674 0.00003 0.00000 -0.00033 -0.00033 2.30641 R9 2.66989 -0.00117 0.00000 -0.00608 -0.00600 2.66389 R10 2.06687 -0.00082 0.00000 -0.00413 -0.00410 2.06277 R11 2.06089 0.00163 0.00000 0.00519 0.00523 2.06612 R12 5.02334 -0.00093 0.00000 0.00712 0.00706 5.03041 R13 4.57951 -0.00016 0.00000 -0.01059 -0.01063 4.56888 R14 4.72458 0.00015 0.00000 -0.01737 -0.01736 4.70722 R15 2.82160 -0.00066 0.00000 -0.00566 -0.00569 2.81592 R16 2.63576 0.00180 0.00000 -0.00119 -0.00120 2.63457 R17 2.08204 0.00048 0.00000 0.00153 0.00148 2.08352 R18 2.86798 0.00319 0.00000 0.01253 0.01253 2.88051 R19 2.12652 -0.00044 0.00000 -0.00528 -0.00520 2.12132 R20 2.12603 0.00043 0.00000 0.00221 0.00221 2.12824 R21 2.81255 0.00073 0.00000 0.00246 0.00245 2.81501 R22 2.12599 0.00006 0.00000 -0.00160 -0.00160 2.12440 R23 2.12838 -0.00017 0.00000 -0.00086 -0.00086 2.12752 R24 2.63330 0.00148 0.00000 0.00192 0.00192 2.63522 R25 2.08207 0.00031 0.00000 0.00054 0.00054 2.08261 R26 2.63667 0.00056 0.00000 0.00459 0.00455 2.64122 R27 2.07804 0.00005 0.00000 0.00000 0.00000 2.07804 R28 2.07729 0.00009 0.00000 0.00039 0.00039 2.07768 A1 1.90068 0.00094 0.00000 0.00255 0.00258 1.90326 A2 2.03110 -0.00107 0.00000 -0.00514 -0.00512 2.02598 A3 2.35139 0.00013 0.00000 0.00260 0.00255 2.35394 A4 1.63196 -0.00010 0.00000 0.00318 0.00310 1.63506 A5 1.54646 -0.00017 0.00000 -0.01423 -0.01416 1.53230 A6 1.88764 -0.00139 0.00000 -0.00425 -0.00425 1.88339 A7 1.79665 -0.00049 0.00000 0.00141 0.00131 1.79795 A8 1.90098 0.00075 0.00000 0.00230 0.00229 1.90327 A9 2.02592 -0.00033 0.00000 0.00002 0.00002 2.02594 A10 2.35626 -0.00042 0.00000 -0.00232 -0.00232 2.35394 A11 1.86963 -0.00058 0.00000 -0.00368 -0.00370 1.86593 A12 2.10228 0.00012 0.00000 -0.00003 -0.00019 2.10209 A13 2.20776 0.00017 0.00000 -0.00566 -0.00572 2.20204 A14 1.86471 0.00027 0.00000 0.00327 0.00322 1.86793 A15 2.09301 0.00031 0.00000 0.01615 0.01612 2.10913 A16 2.19916 -0.00061 0.00000 -0.00462 -0.00498 2.19418 A17 1.35661 0.00016 0.00000 -0.00992 -0.01000 1.34661 A18 1.08448 -0.00011 0.00000 0.01985 0.01983 1.10432 A19 1.38180 -0.00001 0.00000 0.01821 0.01818 1.39998 A20 2.20935 0.00048 0.00000 0.00016 0.00002 2.20937 A21 1.46265 -0.00041 0.00000 -0.00811 -0.00802 1.45462 A22 2.08442 -0.00022 0.00000 -0.00191 -0.00192 2.08250 A23 2.01916 0.00006 0.00000 0.00419 0.00419 2.02335 A24 2.10276 0.00013 0.00000 0.00362 0.00352 2.10627 A25 1.98014 0.00008 0.00000 0.00310 0.00312 1.98325 A26 1.91393 0.00049 0.00000 0.00466 0.00470 1.91863 A27 1.87223 -0.00028 0.00000 -0.00081 -0.00086 1.87137 A28 1.92244 -0.00047 0.00000 -0.00561 -0.00567 1.91677 A29 1.89639 0.00057 0.00000 0.01046 0.01042 1.90682 A30 1.87509 -0.00041 0.00000 -0.01253 -0.01248 1.86261 A31 1.98148 -0.00021 0.00000 -0.00252 -0.00255 1.97893 A32 1.91682 0.00006 0.00000 0.00412 0.00412 1.92094 A33 1.91194 0.00011 0.00000 -0.00782 -0.00789 1.90405 A34 1.91970 0.00026 0.00000 0.00530 0.00530 1.92500 A35 1.88600 -0.00027 0.00000 -0.00897 -0.00904 1.87696 A36 1.84248 0.00007 0.00000 0.01054 0.01058 1.85306 A37 2.09743 -0.00031 0.00000 -0.00361 -0.00360 2.09383 A38 2.02337 0.00011 0.00000 0.00007 0.00004 2.02341 A39 2.09983 0.00007 0.00000 -0.00033 -0.00037 2.09946 A40 1.13798 0.00000 0.00000 0.00514 0.00512 1.14310 A41 1.81426 -0.00045 0.00000 -0.00342 -0.00346 1.81080 A42 1.61955 0.00017 0.00000 -0.00840 -0.00836 1.61119 A43 2.06488 -0.00002 0.00000 0.00013 0.00012 2.06500 A44 2.10713 -0.00010 0.00000 -0.00164 -0.00164 2.10549 A45 2.09979 0.00008 0.00000 0.00037 0.00035 2.10014 A46 2.05623 0.00035 0.00000 0.00322 0.00322 2.05944 A47 2.10986 -0.00018 0.00000 -0.00119 -0.00119 2.10867 A48 2.10367 -0.00017 0.00000 -0.00217 -0.00217 2.10150 A49 1.85709 -0.00040 0.00000 -0.00601 -0.00600 1.85109 A50 1.94362 0.00019 0.00000 -0.00871 -0.00868 1.93494 D1 0.04267 0.00002 0.00000 -0.00778 -0.00778 0.03488 D2 -3.10316 0.00025 0.00000 -0.00618 -0.00623 -3.10940 D3 -0.02354 0.00001 0.00000 0.01100 0.01105 -0.01249 D4 -2.67614 0.00026 0.00000 -0.01315 -0.01328 -2.68942 D5 3.12339 -0.00028 0.00000 0.00902 0.00911 3.13251 D6 0.47080 -0.00003 0.00000 -0.01513 -0.01522 0.45558 D7 -1.56265 -0.00060 0.00000 -0.00767 -0.00759 -1.57024 D8 2.06793 -0.00036 0.00000 -0.03181 -0.03191 2.03602 D9 0.07853 -0.00009 0.00000 0.00951 0.00961 0.08813 D10 2.42997 0.00002 0.00000 0.01132 0.01140 2.44137 D11 -0.04519 -0.00008 0.00000 0.00168 0.00168 -0.04351 D12 3.08963 0.00009 0.00000 0.00123 0.00122 3.09084 D13 1.07040 -0.00056 0.00000 -0.00865 -0.00865 1.06175 D14 -2.07797 -0.00039 0.00000 -0.00910 -0.00912 -2.08708 D15 -0.30072 0.00006 0.00000 0.00586 0.00589 -0.29483 D16 0.03035 0.00012 0.00000 0.00537 0.00536 0.03571 D17 2.72793 -0.00041 0.00000 -0.01496 -0.01501 2.71291 D18 -3.10264 -0.00010 0.00000 0.00592 0.00593 -3.09670 D19 -0.40506 -0.00063 0.00000 -0.01441 -0.01444 -0.41950 D20 -0.00403 -0.00009 0.00000 -0.00972 -0.00972 -0.01375 D21 2.61020 0.00000 0.00000 0.02408 0.02395 2.63415 D22 -2.66690 0.00052 0.00000 0.01030 0.01029 -2.65661 D23 -0.05267 0.00061 0.00000 0.04409 0.04396 -0.00871 D24 2.27596 0.00025 0.00000 0.00441 0.00438 2.28034 D25 -1.40160 -0.00059 0.00000 -0.01916 -0.01921 -1.42081 D26 -1.75340 0.00016 0.00000 0.01358 0.01375 -1.73965 D27 -1.39289 0.00022 0.00000 0.01518 0.01540 -1.37750 D28 1.97746 0.00012 0.00000 -0.01966 -0.01956 1.95790 D29 2.33796 0.00018 0.00000 -0.01807 -0.01791 2.32005 D30 -1.04706 0.00001 0.00000 0.01472 0.01472 -1.03234 D31 0.96105 0.00016 0.00000 0.01651 0.01650 0.97754 D32 3.09368 0.00021 0.00000 0.01344 0.01347 3.10716 D33 0.20678 -0.00014 0.00000 -0.00740 -0.00739 0.19939 D34 -1.92841 0.00031 0.00000 0.00157 0.00154 -1.92687 D35 -1.22771 0.00041 0.00000 0.01188 0.01182 -1.21589 D36 0.92989 0.00022 0.00000 0.01032 0.01024 0.94012 D37 2.96104 -0.00016 0.00000 -0.00253 -0.00257 2.95847 D38 0.61067 -0.00001 0.00000 -0.00171 -0.00172 0.60895 D39 2.76827 -0.00020 0.00000 -0.00327 -0.00330 2.76496 D40 -1.48376 -0.00058 0.00000 -0.01612 -0.01611 -1.49987 D41 -2.93971 -0.00003 0.00000 0.01408 0.01406 -2.92564 D42 -0.78211 -0.00022 0.00000 0.01252 0.01248 -0.76963 D43 1.24904 -0.00060 0.00000 -0.00033 -0.00032 1.24872 D44 1.63655 -0.00004 0.00000 -0.00027 -0.00030 1.63625 D45 -1.33057 0.00003 0.00000 0.00082 0.00080 -1.32977 D46 -0.61208 -0.00028 0.00000 0.00531 0.00532 -0.60676 D47 2.70399 -0.00022 0.00000 0.00640 0.00642 2.71041 D48 2.95816 -0.00024 0.00000 -0.01130 -0.01130 2.94686 D49 -0.00896 -0.00018 0.00000 -0.01021 -0.01020 -0.01916 D50 -0.04651 0.00023 0.00000 0.00056 0.00057 -0.04594 D51 2.11067 0.00046 0.00000 0.00882 0.00881 2.11949 D52 -2.15644 0.00064 0.00000 0.01939 0.01936 -2.13708 D53 -2.19945 -0.00010 0.00000 -0.00352 -0.00351 -2.20296 D54 -0.04226 0.00012 0.00000 0.00473 0.00473 -0.03754 D55 1.97381 0.00031 0.00000 0.01531 0.01528 1.98908 D56 2.03414 0.00032 0.00000 0.00867 0.00872 2.04285 D57 -2.09187 0.00055 0.00000 0.01693 0.01696 -2.07491 D58 -0.07580 0.00073 0.00000 0.02750 0.02751 -0.04829 D59 -0.74234 -0.00003 0.00000 -0.01244 -0.01243 -0.75478 D60 -1.31414 0.00047 0.00000 -0.00413 -0.00416 -1.31830 D61 1.44874 0.00009 0.00000 -0.00913 -0.00913 1.43961 D62 0.87694 0.00058 0.00000 -0.00082 -0.00086 0.87608 D63 -2.77169 0.00027 0.00000 -0.00700 -0.00697 -2.77866 D64 2.93970 0.00077 0.00000 0.00131 0.00130 2.94100 D65 -0.53434 -0.00050 0.00000 -0.00352 -0.00353 -0.53787 D66 2.97856 -0.00016 0.00000 0.00751 0.00749 2.98604 D67 -2.68995 -0.00062 0.00000 -0.01113 -0.01113 -2.70108 D68 0.82295 -0.00028 0.00000 -0.00010 -0.00012 0.82283 D69 1.59012 -0.00069 0.00000 -0.02150 -0.02147 1.56865 D70 -1.18017 -0.00034 0.00000 -0.01047 -0.01045 -1.19062 D71 2.20734 -0.00015 0.00000 0.00660 0.00655 2.21389 D72 0.58376 0.00039 0.00000 0.00816 0.00818 0.59194 D73 -2.71888 0.00013 0.00000 0.00023 0.00021 -2.71867 D74 -1.32186 -0.00050 0.00000 -0.00487 -0.00490 -1.32676 D75 -2.94544 0.00003 0.00000 -0.00330 -0.00328 -2.94871 D76 0.03510 -0.00023 0.00000 -0.01124 -0.01124 0.02386 D77 -1.20192 0.00015 0.00000 -0.01285 -0.01281 -1.21474 D78 1.76584 0.00008 0.00000 -0.01384 -0.01381 1.75203 D79 0.00373 -0.00007 0.00000 -0.00864 -0.00866 -0.00493 D80 2.97149 -0.00014 0.00000 -0.00962 -0.00965 2.96184 D81 -2.97751 0.00020 0.00000 -0.00055 -0.00053 -2.97805 D82 -0.00975 0.00014 0.00000 -0.00153 -0.00153 -0.01128 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.036371 0.001800 NO RMS Displacement 0.010122 0.001200 NO Predicted change in Energy=-1.987026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584231 -1.712549 0.184786 2 8 0 -2.221008 -1.183426 1.323357 3 6 0 -2.611990 0.138308 1.026560 4 6 0 -2.150775 0.484812 -0.345108 5 6 0 -1.525545 -0.664426 -0.870002 6 1 0 -2.659408 1.260866 -0.920052 7 1 0 -1.473639 -0.935976 -1.927814 8 8 0 -3.232032 0.723352 1.899996 9 8 0 -1.213400 -2.872545 0.267750 10 6 0 0.607107 -0.325564 -0.858523 11 6 0 0.836592 -0.150801 0.603410 12 6 0 0.146691 1.076390 1.187821 13 6 0 -0.569942 1.893156 0.168827 14 6 0 -0.096197 1.944182 -1.141742 15 6 0 0.507543 0.801242 -1.673420 16 1 0 -0.558740 0.768591 2.007219 17 1 0 0.507520 -1.071374 1.155122 18 1 0 1.948500 -0.060564 0.757946 19 1 0 0.903861 -1.300203 -1.279992 20 1 0 -1.208222 2.701445 0.561032 21 1 0 -0.334205 2.799405 -1.790725 22 1 0 0.740130 0.742727 -2.746403 23 1 0 0.918991 1.737919 1.670980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407764 0.000000 3 C 2.278276 1.409943 0.000000 4 C 2.330269 2.360451 1.488038 0.000000 5 C 1.488148 2.358782 2.328452 1.409672 0.000000 6 H 3.349309 3.346588 2.247595 1.091572 2.234927 7 H 2.253526 3.345132 3.343389 2.232064 1.093344 8 O 3.404527 2.233940 1.220500 2.503300 3.537077 9 O 1.220651 2.232196 3.405449 3.539225 2.503538 10 C 2.795387 3.673522 3.759162 2.919969 2.159437 11 C 2.911132 3.306593 3.486454 3.198133 2.830980 12 C 3.432252 3.275842 2.918274 2.824569 3.171979 13 C 3.745683 3.677542 2.825801 2.178668 2.921227 14 C 4.164805 4.513698 3.780466 2.643043 2.986924 15 C 3.761329 4.512712 4.178619 2.988511 2.631941 16 H 3.244834 2.653521 2.361098 2.854566 3.356583 17 H 2.393341 2.736005 3.348313 3.426213 2.898290 18 H 3.941797 4.354917 4.572721 4.279979 3.883794 19 H 2.916540 4.068890 4.444176 3.659383 2.544468 20 H 4.445929 4.086454 2.959215 2.573511 3.671191 21 H 5.081627 5.396339 4.495201 3.278273 3.776923 22 H 4.474696 5.389003 5.083038 3.766972 3.261019 23 H 4.514490 4.302870 3.929613 3.880510 4.266569 6 7 8 9 10 6 H 0.000000 7 H 2.692164 0.000000 8 O 2.927370 4.527411 0.000000 9 O 4.537279 2.939137 4.435040 0.000000 10 C 3.631896 2.417746 4.842380 3.327139 0.000000 11 C 4.066419 3.515788 4.358783 3.423891 1.490118 12 C 3.514450 4.047502 3.470966 4.276735 2.522892 13 C 2.439532 3.635458 3.384097 4.809961 2.713597 14 C 2.661976 3.287943 4.536084 5.141563 2.393031 15 C 3.287613 2.647211 5.172987 4.497388 1.394152 16 H 3.636490 4.384869 2.675824 4.088056 3.281593 17 H 4.446923 3.667127 4.214277 2.644468 2.149631 18 H 5.078846 4.437420 5.362529 4.259712 2.117199 19 H 4.402898 2.490952 5.595776 3.057869 1.102551 20 H 2.524841 4.415386 3.130732 5.581703 3.804384 21 H 2.920914 3.907707 5.131161 6.097648 3.394186 22 H 3.893698 2.896361 6.112894 5.096233 2.173254 23 H 4.443644 5.081901 4.279345 5.269964 3.279271 11 12 13 14 15 11 C 0.000000 12 C 1.524302 0.000000 13 C 2.518920 1.489637 0.000000 14 C 2.881771 2.497784 1.394499 0.000000 15 C 2.489701 2.897002 2.397316 1.397676 0.000000 16 H 2.182410 1.124182 2.155100 3.392921 3.832118 17 H 1.122554 2.178108 3.304865 3.838441 3.392246 18 H 1.126216 2.173470 3.241393 3.436366 2.954760 19 H 2.207454 3.508789 3.803775 3.397832 2.174378 20 H 3.509754 2.206685 1.102070 2.170135 3.398147 21 H 3.975721 3.474446 2.171797 1.099651 2.171395 22 H 3.468277 3.992696 3.396814 2.172068 1.099461 23 H 2.171119 1.125838 2.120728 2.997425 3.497380 16 17 18 19 20 16 H 0.000000 17 H 2.290949 0.000000 18 H 2.921375 1.804414 0.000000 19 H 4.150285 2.477746 2.604068 0.000000 20 H 2.499842 4.186989 4.199091 4.885023 0.000000 21 H 4.312655 4.936541 4.459359 4.312822 2.510829 22 H 4.927946 4.308940 3.792875 2.520065 4.309499 23 H 1.798984 2.885748 2.264522 4.235404 2.585615 21 22 23 21 H 0.000000 22 H 2.509471 0.000000 23 H 3.831534 4.531631 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 -1.385192 -1.156601 -0.246792 2 8 0 -2.049875 -0.037011 0.288477 3 6 0 -1.441946 1.120953 -0.238290 4 6 0 -0.300267 0.719132 -1.103949 5 6 0 -0.272918 -0.690199 -1.118514 6 1 0 0.048252 1.378481 -1.901020 7 1 0 0.096071 -1.313006 -1.937879 8 8 0 -1.942055 2.185324 0.088245 9 8 0 -1.818173 -2.247985 0.086970 10 6 0 1.381542 -1.336307 0.109684 11 6 0 0.966728 -0.772766 1.425284 12 6 0 0.911207 0.750364 1.447432 13 6 0 1.343010 1.376420 0.166566 14 6 0 2.299595 0.746533 -0.628931 15 6 0 2.318780 -0.650626 -0.661736 16 1 0 -0.123603 1.094601 1.720297 17 1 0 -0.029469 -1.194409 1.725179 18 1 0 1.712672 -1.128341 2.190462 19 1 0 1.232961 -2.421258 -0.018478 20 1 0 1.176381 2.462431 0.080696 21 1 0 2.912988 1.326986 -1.333243 22 1 0 2.938706 -1.181506 -1.398398 23 1 0 1.592637 1.131978 2.258317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207825 0.8884662 0.6799346 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 471.2180296311 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004751 -0.001031 -0.005586 Ang= -0.85 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) = -0.502198598570E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.000070986 -0.000874742 -0.000906061 2 8 -0.001618455 -0.000126012 0.000866086 3 6 -0.000668083 0.000554614 -0.000191658 4 6 -0.000069573 -0.000278117 0.000849946 5 6 0.000166632 -0.000019338 -0.001101367 6 1 0.000135970 0.000451329 -0.000298681 7 1 -0.000164060 -0.000372369 0.000552958 8 8 0.000234862 0.000138476 0.000205914 9 8 0.000000514 -0.000394233 -0.000267046 10 6 0.000718790 0.000507813 0.000162796 11 6 -0.000730690 0.001020469 0.000311441 12 6 0.001442319 -0.000539030 -0.001142440 13 6 0.000237913 -0.000466175 -0.000953301 14 6 0.000069729 -0.000384913 0.000218052 15 6 -0.001144659 0.001006633 -0.000008655 16 1 0.000627823 0.000145722 0.000236391 17 1 0.000617534 -0.000627056 0.001112826 18 1 -0.000338915 -0.000093309 0.000285260 19 1 0.000330873 0.000304279 0.000042414 20 1 -0.000237633 -0.000173178 0.000143747 21 1 0.000023442 -0.000080672 -0.000015162 22 1 0.000199145 0.000162745 0.000064899 23 1 0.000095536 0.000137064 -0.000168357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618455 RMS 0.000563753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626469 RMS 0.000319830 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 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 --- -0.08328 0.00070 0.00481 0.01061 0.01108 Eigenvalues --- 0.01307 0.01535 0.01646 0.01792 0.01989 Eigenvalues --- 0.02036 0.02512 0.02788 0.03173 0.03223 Eigenvalues --- 0.03455 0.03717 0.04076 0.04374 0.04743 Eigenvalues --- 0.05276 0.05617 0.05903 0.06042 0.06777 Eigenvalues --- 0.07369 0.07896 0.08108 0.08497 0.09909 Eigenvalues --- 0.10750 0.11017 0.12771 0.13042 0.13166 Eigenvalues --- 0.13741 0.15128 0.16178 0.20046 0.24597 Eigenvalues --- 0.26336 0.28641 0.28770 0.29945 0.30632 Eigenvalues --- 0.31104 0.32559 0.33218 0.33584 0.34477 Eigenvalues --- 0.35170 0.35702 0.36464 0.37581 0.40180 Eigenvalues --- 0.41411 0.43940 0.47608 0.67141 0.70665 Eigenvalues --- 0.75543 1.19221 1.20609 Eigenvectors required to have negative eigenvalues: R13 D8 D22 D19 D72 1 -0.23461 0.20009 0.19979 -0.19040 0.18714 D21 D4 D17 D6 D39 1 -0.18452 0.18231 -0.17807 0.17518 0.17262 RFO step: Lambda0=2.265643539D-06 Lambda=-3.95492159D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.03122213 RMS(Int)= 0.00238687 Iteration 2 RMS(Cart)= 0.00280769 RMS(Int)= 0.00038519 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00038517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 0.00118 0.00000 0.00720 0.00764 2.66792 R2 2.81219 0.00031 0.00000 -0.00618 -0.00594 2.80625 R3 2.30670 0.00036 0.00000 0.00012 0.00012 2.30682 R4 4.52276 0.00083 0.00000 0.06313 0.06301 4.58577 R5 2.66441 0.00058 0.00000 -0.00226 -0.00241 2.66200 R6 5.17030 0.00106 0.00000 0.23614 0.23571 5.40601 R7 2.81198 0.00009 0.00000 0.00198 0.00210 2.81409 R8 2.30641 0.00009 0.00000 0.00003 0.00003 2.30644 R9 2.66389 0.00039 0.00000 0.00529 0.00554 2.66943 R10 2.06277 0.00038 0.00000 0.01229 0.01224 2.07501 R11 2.06612 -0.00055 0.00000 -0.00568 -0.00512 2.06100 R12 5.03041 0.00004 0.00000 -0.02460 -0.02445 5.00596 R13 4.56888 0.00018 0.00000 -0.04280 -0.04313 4.52575 R14 4.70722 0.00008 0.00000 -0.10105 -0.10076 4.60646 R15 2.81592 0.00000 0.00000 0.00070 0.00043 2.81635 R16 2.63457 0.00059 0.00000 0.00098 0.00096 2.63553 R17 2.08352 -0.00015 0.00000 -0.00362 -0.00351 2.08001 R18 2.88051 -0.00163 0.00000 -0.01230 -0.01214 2.86837 R19 2.12132 0.00157 0.00000 0.00677 0.00657 2.12789 R20 2.12824 -0.00030 0.00000 -0.00026 -0.00026 2.12798 R21 2.81501 0.00010 0.00000 0.00147 0.00150 2.81650 R22 2.12440 -0.00026 0.00000 -0.00192 -0.00192 2.12247 R23 2.12752 0.00007 0.00000 0.00189 0.00189 2.12941 R24 2.63522 -0.00085 0.00000 0.00181 0.00167 2.63690 R25 2.08261 0.00006 0.00000 0.00116 0.00116 2.08377 R26 2.64122 -0.00097 0.00000 -0.01160 -0.01178 2.62944 R27 2.07804 -0.00006 0.00000 -0.00006 -0.00006 2.07798 R28 2.07768 -0.00003 0.00000 -0.00022 -0.00022 2.07746 A1 1.90326 -0.00019 0.00000 -0.00047 -0.00053 1.90273 A2 2.02598 0.00023 0.00000 -0.00073 -0.00020 2.02578 A3 2.35394 -0.00004 0.00000 0.00121 0.00073 2.35467 A4 1.63506 -0.00011 0.00000 -0.00636 -0.00707 1.62798 A5 1.53230 0.00026 0.00000 -0.05150 -0.05125 1.48106 A6 1.88339 0.00001 0.00000 0.00142 0.00096 1.88435 A7 1.79795 -0.00018 0.00000 -0.00331 -0.00361 1.79434 A8 1.90327 -0.00016 0.00000 -0.00033 -0.00023 1.90304 A9 2.02594 0.00005 0.00000 0.00190 0.00183 2.02777 A10 2.35394 0.00011 0.00000 -0.00150 -0.00157 2.35237 A11 1.86593 0.00036 0.00000 -0.00068 -0.00067 1.86525 A12 2.10209 -0.00012 0.00000 -0.00590 -0.00637 2.09572 A13 2.20204 -0.00018 0.00000 -0.01302 -0.01324 2.18880 A14 1.86793 -0.00001 0.00000 0.00134 0.00093 1.86886 A15 2.10913 -0.00022 0.00000 -0.01094 -0.01078 2.09835 A16 2.19418 0.00024 0.00000 0.02379 0.02368 2.21787 A17 1.34661 0.00033 0.00000 -0.01233 -0.01336 1.33325 A18 1.10432 0.00017 0.00000 0.03703 0.03650 1.14082 A19 1.39998 0.00009 0.00000 0.05277 0.05281 1.45278 A20 2.20937 -0.00005 0.00000 -0.01775 -0.01891 2.19046 A21 1.45462 -0.00001 0.00000 0.01735 0.01757 1.47219 A22 2.08250 0.00008 0.00000 0.00958 0.01002 2.09252 A23 2.02335 -0.00009 0.00000 0.00264 0.00223 2.02558 A24 2.10627 0.00005 0.00000 -0.00056 -0.00103 2.10524 A25 1.98325 -0.00023 0.00000 -0.00795 -0.00844 1.97482 A26 1.91863 -0.00006 0.00000 0.00515 0.00415 1.92278 A27 1.87137 0.00013 0.00000 -0.00134 -0.00116 1.87021 A28 1.91677 0.00043 0.00000 0.03333 0.03397 1.95074 A29 1.90682 -0.00031 0.00000 -0.02885 -0.02907 1.87775 A30 1.86261 0.00005 0.00000 -0.00141 -0.00104 1.86157 A31 1.97893 0.00029 0.00000 0.00440 0.00436 1.98329 A32 1.92094 -0.00030 0.00000 -0.00036 -0.00035 1.92059 A33 1.90405 0.00007 0.00000 -0.00087 -0.00086 1.90319 A34 1.92500 0.00001 0.00000 0.00311 0.00291 1.92791 A35 1.87696 -0.00002 0.00000 -0.01001 -0.00978 1.86717 A36 1.85306 -0.00006 0.00000 0.00341 0.00341 1.85647 A37 2.09383 0.00016 0.00000 -0.00727 -0.00720 2.08664 A38 2.02341 -0.00020 0.00000 -0.00729 -0.00745 2.01596 A39 2.09946 0.00003 0.00000 0.00335 0.00302 2.10248 A40 1.14310 0.00007 0.00000 0.00941 0.00939 1.15248 A41 1.81080 0.00013 0.00000 -0.00820 -0.00858 1.80221 A42 1.61119 -0.00007 0.00000 -0.01257 -0.01235 1.59883 A43 2.06500 -0.00014 0.00000 -0.00579 -0.00612 2.05888 A44 2.10549 0.00015 0.00000 -0.00054 -0.00037 2.10512 A45 2.10014 0.00001 0.00000 0.00446 0.00451 2.10466 A46 2.05944 -0.00002 0.00000 0.00076 0.00054 2.05998 A47 2.10867 0.00009 0.00000 0.00141 0.00151 2.11018 A48 2.10150 -0.00005 0.00000 0.00019 0.00020 2.10171 A49 1.85109 -0.00006 0.00000 -0.02544 -0.02701 1.82408 A50 1.93494 -0.00003 0.00000 -0.06314 -0.06296 1.87198 D1 0.03488 -0.00009 0.00000 -0.03868 -0.03873 -0.00384 D2 -3.10940 0.00000 0.00000 -0.03860 -0.03863 3.13516 D3 -0.01249 0.00008 0.00000 0.03474 0.03478 0.02229 D4 -2.68942 -0.00002 0.00000 0.00013 0.00030 -2.68912 D5 3.13251 -0.00004 0.00000 0.03464 0.03466 -3.11602 D6 0.45558 -0.00014 0.00000 0.00004 0.00018 0.45576 D7 -1.57024 0.00023 0.00000 -0.04437 -0.04472 -1.61496 D8 2.03602 0.00013 0.00000 -0.07897 -0.07920 1.95682 D9 0.08813 -0.00022 0.00000 0.08223 0.08186 0.17000 D10 2.44137 -0.00025 0.00000 0.08068 0.08168 2.52306 D11 -0.04351 0.00007 0.00000 0.02831 0.02824 -0.01527 D12 3.09084 0.00020 0.00000 0.03614 0.03629 3.12713 D13 1.06175 -0.00003 0.00000 -0.02779 -0.02822 1.03353 D14 -2.08708 0.00011 0.00000 -0.01996 -0.02017 -2.10725 D15 -0.29483 -0.00010 0.00000 0.04646 0.04596 -0.24887 D16 0.03571 -0.00001 0.00000 -0.00653 -0.00646 0.02926 D17 2.71291 0.00005 0.00000 -0.04720 -0.04680 2.66611 D18 -3.09670 -0.00018 0.00000 -0.01647 -0.01666 -3.11336 D19 -0.41950 -0.00012 0.00000 -0.05714 -0.05700 -0.47651 D20 -0.01375 -0.00004 0.00000 -0.01663 -0.01676 -0.03051 D21 2.63415 -0.00010 0.00000 0.00780 0.00833 2.64248 D22 -2.65661 -0.00014 0.00000 0.02430 0.02368 -2.63293 D23 -0.00871 -0.00020 0.00000 0.04873 0.04877 0.04007 D24 2.28034 0.00016 0.00000 0.00708 0.00678 2.28711 D25 -1.42081 0.00039 0.00000 -0.03794 -0.03748 -1.45829 D26 -1.73965 -0.00026 0.00000 -0.00665 -0.00677 -1.74642 D27 -1.37750 -0.00027 0.00000 -0.01642 -0.01694 -1.39444 D28 1.95790 -0.00028 0.00000 -0.03916 -0.03953 1.91837 D29 2.32005 -0.00028 0.00000 -0.04894 -0.04970 2.27035 D30 -1.03234 0.00017 0.00000 0.05311 0.05338 -0.97897 D31 0.97754 -0.00003 0.00000 0.05045 0.05047 1.02802 D32 3.10716 -0.00001 0.00000 0.04954 0.04980 -3.12623 D33 0.19939 0.00002 0.00000 0.06449 0.06517 0.26456 D34 -1.92687 -0.00007 0.00000 0.04401 0.04471 -1.88216 D35 -1.21589 -0.00056 0.00000 -0.03619 -0.03562 -1.25151 D36 0.94012 -0.00022 0.00000 0.00567 0.00615 0.94627 D37 2.95847 -0.00012 0.00000 0.00593 0.00643 2.96490 D38 0.60895 -0.00053 0.00000 -0.01574 -0.01564 0.59331 D39 2.76496 -0.00019 0.00000 0.02611 0.02613 2.79109 D40 -1.49987 -0.00010 0.00000 0.02638 0.02640 -1.47347 D41 -2.92564 -0.00043 0.00000 0.01474 0.01508 -2.91056 D42 -0.76963 -0.00008 0.00000 0.05660 0.05685 -0.71278 D43 1.24872 0.00001 0.00000 0.05686 0.05712 1.30585 D44 1.63625 0.00012 0.00000 0.01099 0.01027 1.64652 D45 -1.32977 -0.00001 0.00000 -0.00418 -0.00482 -1.33460 D46 -0.60676 0.00015 0.00000 0.01833 0.01847 -0.58829 D47 2.71041 0.00003 0.00000 0.00316 0.00338 2.71378 D48 2.94686 0.00007 0.00000 -0.01452 -0.01457 2.93229 D49 -0.01916 -0.00005 0.00000 -0.02969 -0.02966 -0.04882 D50 -0.04594 0.00043 0.00000 0.02097 0.02081 -0.02513 D51 2.11949 0.00043 0.00000 0.02801 0.02758 2.14707 D52 -2.13708 0.00022 0.00000 0.03141 0.03099 -2.10608 D53 -2.20296 0.00036 0.00000 -0.00551 -0.00493 -2.20789 D54 -0.03754 0.00035 0.00000 0.00152 0.00185 -0.03569 D55 1.98908 0.00014 0.00000 0.00492 0.00526 1.99435 D56 2.04285 0.00023 0.00000 -0.00617 -0.00559 2.03726 D57 -2.07491 0.00023 0.00000 0.00086 0.00119 -2.07372 D58 -0.04829 0.00002 0.00000 0.00426 0.00460 -0.04369 D59 -0.75478 0.00023 0.00000 -0.06992 -0.06975 -0.82452 D60 -1.31830 0.00009 0.00000 -0.04144 -0.04049 -1.35880 D61 1.43961 0.00019 0.00000 -0.05289 -0.05280 1.38680 D62 0.87608 0.00006 0.00000 -0.02441 -0.02355 0.85253 D63 -2.77866 0.00008 0.00000 -0.07020 -0.06992 -2.84858 D64 2.94100 -0.00006 0.00000 -0.04172 -0.04067 2.90033 D65 -0.53787 -0.00035 0.00000 -0.02958 -0.02948 -0.56735 D66 2.98604 -0.00034 0.00000 0.00046 0.00024 2.98629 D67 -2.70108 -0.00018 0.00000 -0.03475 -0.03451 -2.73559 D68 0.82283 -0.00017 0.00000 -0.00470 -0.00479 0.81804 D69 1.56865 -0.00010 0.00000 -0.03484 -0.03461 1.53404 D70 -1.19062 -0.00009 0.00000 -0.00479 -0.00489 -1.19551 D71 2.21389 0.00017 0.00000 0.03023 0.02977 2.24366 D72 0.59194 -0.00009 0.00000 0.03285 0.03275 0.62469 D73 -2.71867 0.00005 0.00000 0.02079 0.02052 -2.69815 D74 -1.32676 0.00011 0.00000 -0.00360 -0.00388 -1.33064 D75 -2.94871 -0.00015 0.00000 -0.00097 -0.00090 -2.94961 D76 0.02386 -0.00001 0.00000 -0.01304 -0.01313 0.01073 D77 -1.21474 -0.00005 0.00000 -0.03615 -0.03612 -1.25086 D78 1.75203 0.00009 0.00000 -0.02091 -0.02097 1.73107 D79 -0.00493 0.00009 0.00000 -0.02975 -0.02994 -0.03487 D80 2.96184 0.00023 0.00000 -0.01452 -0.01479 2.94705 D81 -2.97805 -0.00006 0.00000 -0.01722 -0.01722 -2.99527 D82 -0.01128 0.00008 0.00000 -0.00199 -0.00207 -0.01335 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.127271 0.001800 NO RMS Displacement 0.033019 0.001200 NO Predicted change in Energy=-2.309941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602065 -1.700628 0.215389 2 8 0 -2.285117 -1.155684 1.324292 3 6 0 -2.639299 0.170443 1.007603 4 6 0 -2.141606 0.493115 -0.358323 5 6 0 -1.523463 -0.675460 -0.856098 6 1 0 -2.654723 1.249812 -0.966460 7 1 0 -1.433804 -0.978135 -1.900049 8 8 0 -3.256189 0.782422 1.864685 9 8 0 -1.218588 -2.853348 0.335099 10 6 0 0.625200 -0.314219 -0.872735 11 6 0 0.852779 -0.165144 0.592569 12 6 0 0.155141 1.045944 1.184612 13 6 0 -0.586578 1.858910 0.179466 14 6 0 -0.103858 1.946062 -1.126859 15 6 0 0.500597 0.819309 -1.675650 16 1 0 -0.530596 0.727345 2.015129 17 1 0 0.568581 -1.114038 1.128087 18 1 0 1.960105 -0.027970 0.744455 19 1 0 0.911781 -1.282603 -1.310487 20 1 0 -1.228210 2.654847 0.592629 21 1 0 -0.348163 2.813135 -1.757459 22 1 0 0.729767 0.778168 -2.750055 23 1 0 0.925910 1.722686 1.651187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411805 0.000000 3 C 2.281308 1.408670 0.000000 4 C 2.330828 2.360155 1.489151 0.000000 5 C 1.485003 2.358991 2.331099 1.412603 0.000000 6 H 3.348127 3.342240 2.249933 1.098048 2.235755 7 H 2.241737 3.339556 3.350655 2.245546 1.090635 8 O 3.409083 2.234113 1.220517 2.503550 3.539834 9 O 1.220716 2.235632 3.407931 3.540002 2.501019 10 C 2.840220 3.742318 3.798357 2.927733 2.178881 11 C 2.919972 3.370903 3.532631 3.209960 2.829415 12 C 3.401591 3.289610 2.933722 2.821580 3.153639 13 C 3.701731 3.644645 2.783952 2.138392 2.893644 14 C 4.164685 4.515182 3.759948 2.618037 2.993487 15 C 3.787782 4.545377 4.180887 2.970351 2.646284 16 H 3.206581 2.664845 2.402473 2.878106 3.346280 17 H 2.426687 2.860738 3.457586 3.483887 2.916503 18 H 3.970736 4.430560 4.611196 4.279215 3.887963 19 H 2.970263 4.144675 4.482751 3.658273 2.550589 20 H 4.387738 4.021509 2.887150 2.532131 3.643752 21 H 5.083155 5.385213 4.458553 3.249079 3.789997 22 H 4.513948 5.424907 5.083299 3.747855 3.282857 23 H 4.491242 4.324647 3.941367 3.867768 4.247001 6 7 8 9 10 6 H 0.000000 7 H 2.706655 0.000000 8 O 2.931825 4.538047 0.000000 9 O 4.537892 2.925514 4.439626 0.000000 10 C 3.634951 2.394923 4.874553 3.362379 0.000000 11 C 4.090873 3.478874 4.404518 3.403424 1.490347 12 C 3.544574 4.017060 3.488425 4.220578 2.510712 13 C 2.441591 3.618148 3.335507 4.756998 2.701485 14 C 2.649038 3.304165 4.498954 5.139482 2.388509 15 C 3.262564 2.650107 5.162245 4.526269 1.394662 16 H 3.697940 4.364982 2.730297 4.014622 3.280317 17 H 4.512716 3.632854 4.332205 2.616868 2.155507 18 H 5.084938 4.406227 5.396422 4.272519 2.116415 19 H 4.387645 2.437633 5.631875 3.116676 1.100692 20 H 2.537680 4.410699 3.039210 5.514220 3.794440 21 H 2.896529 3.946224 5.069550 6.102907 3.392715 22 H 3.854664 2.913443 6.097843 5.148026 2.174528 23 H 4.460563 5.047174 4.291809 5.222169 3.257237 11 12 13 14 15 11 C 0.000000 12 C 1.517876 0.000000 13 C 2.517776 1.490429 0.000000 14 C 2.885962 2.494031 1.395385 0.000000 15 C 2.497598 2.889948 2.388341 1.391442 0.000000 16 H 2.175762 1.123165 2.157136 3.396979 3.833232 17 H 1.126033 2.199921 3.327566 3.860203 3.406376 18 H 1.126080 2.145909 3.219491 3.414463 2.950416 19 H 2.207673 3.495733 3.786045 3.389619 2.172659 20 H 3.504692 2.202878 1.102684 2.173288 3.391616 21 H 3.979327 3.468726 2.172341 1.099617 2.168509 22 H 3.475357 3.985411 3.388637 2.166489 1.099344 23 H 2.165622 1.126836 2.114745 2.971172 3.473446 16 17 18 19 20 16 H 0.000000 17 H 2.320717 0.000000 18 H 2.896326 1.806393 0.000000 19 H 4.144884 2.468369 2.625999 0.000000 20 H 2.495083 4.209474 4.169642 4.868770 0.000000 21 H 4.314653 4.958779 4.433910 4.308400 2.514449 22 H 4.929308 4.318149 3.791463 2.520369 4.304548 23 H 1.801269 2.906600 2.226324 4.219416 2.574822 21 22 23 21 H 0.000000 22 H 2.507643 0.000000 23 H 3.798844 4.505721 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 -1.370506 -1.170800 -0.258811 2 8 0 -2.074242 -0.063232 0.261997 3 6 0 -1.464360 1.108364 -0.227654 4 6 0 -0.305807 0.731395 -1.083937 5 6 0 -0.266679 -0.680138 -1.122553 6 1 0 0.021910 1.399273 -1.891557 7 1 0 0.119182 -1.305380 -1.928573 8 8 0 -1.968471 2.163900 0.120737 9 8 0 -1.775095 -2.271332 0.080725 10 6 0 1.447727 -1.312829 0.064055 11 6 0 1.006885 -0.821109 1.400095 12 6 0 0.890797 0.690658 1.471017 13 6 0 1.272324 1.379245 0.205448 14 6 0 2.266175 0.829047 -0.604886 15 6 0 2.341835 -0.557457 -0.694276 16 1 0 -0.149086 0.982829 1.778879 17 1 0 0.048396 -1.328241 1.703519 18 1 0 1.789522 -1.137600 2.145325 19 1 0 1.333016 -2.392666 -0.115711 20 1 0 1.055909 2.459868 0.168978 21 1 0 2.852848 1.466279 -1.282313 22 1 0 2.980496 -1.032311 -1.452686 23 1 0 1.579923 1.075012 2.275465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224966 0.8871050 0.6790768 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 471.1452075945 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.012187 -0.001071 -0.010393 Ang= -1.84 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) = -0.499572758343E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.001688091 -0.000122427 0.001356154 2 8 0.000711847 -0.000805698 -0.000240656 3 6 -0.000120924 -0.000648601 -0.000131137 4 6 -0.001410763 0.002526439 -0.001791711 5 6 0.005188376 0.001027757 0.000403083 6 1 0.002028015 -0.001837960 0.001930945 7 1 -0.002242658 0.000374820 -0.001410237 8 8 -0.000039450 0.000043004 0.000015319 9 8 -0.000475478 -0.000139185 0.000178609 10 6 -0.003813132 -0.003151302 0.001665121 11 6 0.003714608 -0.000286469 -0.003175979 12 6 -0.001698394 0.001350415 0.002295745 13 6 -0.003495682 -0.000368488 0.003009831 14 6 -0.001539981 0.002768778 -0.002420332 15 6 0.002717897 -0.000822951 -0.001680433 16 1 -0.000415700 0.000168666 0.000413383 17 1 -0.000551601 0.002864018 0.000043030 18 1 0.001363327 -0.002442412 -0.000164400 19 1 0.001455448 -0.000503489 -0.000370115 20 1 -0.000026060 0.000323780 -0.000160802 21 1 0.000137829 0.000158768 -0.000080544 22 1 0.000407297 -0.000279548 -0.000090078 23 1 -0.000206728 -0.000197915 0.000405202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188376 RMS 0.001677037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955506 RMS 0.000776567 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 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 --- -0.08328 0.00163 0.00655 0.01067 0.01113 Eigenvalues --- 0.01312 0.01554 0.01656 0.01793 0.01994 Eigenvalues --- 0.02046 0.02539 0.02800 0.03160 0.03228 Eigenvalues --- 0.03447 0.03709 0.04063 0.04361 0.04734 Eigenvalues --- 0.05257 0.05595 0.05877 0.06029 0.06777 Eigenvalues --- 0.07389 0.07907 0.08130 0.08502 0.09840 Eigenvalues --- 0.10727 0.10953 0.12724 0.12986 0.13102 Eigenvalues --- 0.13720 0.15102 0.16156 0.19962 0.24446 Eigenvalues --- 0.26344 0.28483 0.28647 0.29948 0.30627 Eigenvalues --- 0.31059 0.32557 0.33197 0.33542 0.34343 Eigenvalues --- 0.35099 0.35683 0.36463 0.37554 0.40186 Eigenvalues --- 0.41331 0.43948 0.47550 0.67076 0.70607 Eigenvalues --- 0.75580 1.19208 1.20584 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24254 0.20529 -0.20222 0.19327 -0.18871 D21 D8 D39 D4 D6 1 -0.18183 0.17852 0.17811 0.17747 0.17172 RFO step: Lambda0=1.259332734D-04 Lambda=-7.55059441D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01870478 RMS(Int)= 0.00035897 Iteration 2 RMS(Cart)= 0.00040537 RMS(Int)= 0.00015038 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66792 -0.00096 0.00000 -0.00443 -0.00430 2.66363 R2 2.80625 0.00131 0.00000 0.00518 0.00526 2.81151 R3 2.30682 0.00000 0.00000 -0.00010 -0.00010 2.30672 R4 4.58577 -0.00020 0.00000 -0.02504 -0.02514 4.56063 R5 2.66200 -0.00009 0.00000 0.00134 0.00129 2.66329 R6 5.40601 -0.00016 0.00000 -0.12006 -0.12018 5.28584 R7 2.81409 0.00034 0.00000 -0.00120 -0.00114 2.81295 R8 2.30644 0.00005 0.00000 0.00002 0.00002 2.30647 R9 2.66943 0.00074 0.00000 -0.00515 -0.00506 2.66437 R10 2.07501 -0.00228 0.00000 -0.00955 -0.00954 2.06547 R11 2.06100 0.00117 0.00000 0.00305 0.00322 2.06422 R12 5.00596 -0.00173 0.00000 0.00262 0.00265 5.00861 R13 4.52575 -0.00047 0.00000 0.02677 0.02669 4.55244 R14 4.60646 0.00058 0.00000 0.05897 0.05909 4.66555 R15 2.81635 -0.00018 0.00000 -0.00236 -0.00241 2.81393 R16 2.63553 0.00146 0.00000 -0.00100 -0.00100 2.63453 R17 2.08001 0.00078 0.00000 0.00229 0.00234 2.08235 R18 2.86837 0.00394 0.00000 0.00741 0.00747 2.87584 R19 2.12789 -0.00196 0.00000 -0.00504 -0.00515 2.12275 R20 2.12798 0.00102 0.00000 0.00100 0.00100 2.12898 R21 2.81650 0.00104 0.00000 -0.00013 -0.00014 2.81636 R22 2.12247 0.00051 0.00000 0.00157 0.00157 2.12404 R23 2.12941 -0.00009 0.00000 -0.00119 -0.00119 2.12822 R24 2.63690 0.00396 0.00000 -0.00044 -0.00052 2.63637 R25 2.08377 0.00019 0.00000 -0.00063 -0.00063 2.08314 R26 2.62944 0.00344 0.00000 0.01153 0.01146 2.64090 R27 2.07798 0.00014 0.00000 -0.00019 -0.00019 2.07779 R28 2.07746 0.00018 0.00000 0.00019 0.00019 2.07765 A1 1.90273 0.00056 0.00000 0.00094 0.00091 1.90364 A2 2.02578 -0.00060 0.00000 -0.00095 -0.00077 2.02501 A3 2.35467 0.00005 0.00000 0.00002 -0.00014 2.35453 A4 1.62798 -0.00063 0.00000 0.00009 -0.00018 1.62780 A5 1.48106 0.00041 0.00000 0.03303 0.03308 1.51414 A6 1.88435 -0.00016 0.00000 -0.00095 -0.00107 1.88327 A7 1.79434 -0.00022 0.00000 -0.00241 -0.00256 1.79178 A8 1.90304 0.00047 0.00000 0.00007 0.00011 1.90315 A9 2.02777 -0.00021 0.00000 -0.00082 -0.00085 2.02693 A10 2.35237 -0.00027 0.00000 0.00075 0.00073 2.35309 A11 1.86525 -0.00021 0.00000 0.00169 0.00167 1.86692 A12 2.09572 -0.00024 0.00000 0.00435 0.00413 2.09985 A13 2.18880 0.00027 0.00000 0.00928 0.00912 2.19792 A14 1.86886 -0.00065 0.00000 -0.00147 -0.00159 1.86727 A15 2.09835 0.00057 0.00000 0.00643 0.00645 2.10480 A16 2.21787 -0.00032 0.00000 -0.01315 -0.01319 2.20468 A17 1.33325 0.00018 0.00000 0.01441 0.01403 1.34728 A18 1.14082 -0.00053 0.00000 -0.01808 -0.01830 1.12252 A19 1.45278 -0.00030 0.00000 -0.02795 -0.02797 1.42481 A20 2.19046 0.00036 0.00000 0.01210 0.01166 2.20212 A21 1.47219 -0.00016 0.00000 -0.01097 -0.01086 1.46133 A22 2.09252 -0.00024 0.00000 -0.00642 -0.00626 2.08626 A23 2.02558 0.00017 0.00000 -0.00113 -0.00125 2.02433 A24 2.10524 -0.00015 0.00000 0.00166 0.00149 2.10673 A25 1.97482 0.00072 0.00000 0.00667 0.00646 1.98128 A26 1.92278 0.00047 0.00000 0.00033 -0.00006 1.92271 A27 1.87021 -0.00044 0.00000 0.00113 0.00110 1.87131 A28 1.95074 -0.00177 0.00000 -0.02583 -0.02556 1.92517 A29 1.87775 0.00145 0.00000 0.02516 0.02499 1.90274 A30 1.86157 -0.00043 0.00000 -0.00632 -0.00609 1.85547 A31 1.98329 -0.00028 0.00000 -0.00200 -0.00198 1.98131 A32 1.92059 0.00029 0.00000 0.00018 0.00019 1.92077 A33 1.90319 0.00013 0.00000 0.00087 0.00084 1.90403 A34 1.92791 -0.00010 0.00000 -0.00241 -0.00251 1.92540 A35 1.86717 0.00021 0.00000 0.00751 0.00760 1.87477 A36 1.85647 -0.00024 0.00000 -0.00407 -0.00407 1.85240 A37 2.08664 -0.00081 0.00000 0.00437 0.00438 2.09102 A38 2.01596 0.00060 0.00000 0.00550 0.00542 2.02138 A39 2.10248 0.00008 0.00000 -0.00157 -0.00170 2.10079 A40 1.15248 -0.00087 0.00000 -0.00123 -0.00129 1.15119 A41 1.80221 -0.00007 0.00000 0.00543 0.00530 1.80752 A42 1.59883 0.00059 0.00000 0.00372 0.00382 1.60266 A43 2.05888 -0.00004 0.00000 0.00312 0.00299 2.06187 A44 2.10512 -0.00005 0.00000 0.00158 0.00163 2.10675 A45 2.10466 0.00003 0.00000 -0.00340 -0.00336 2.10129 A46 2.05998 -0.00020 0.00000 0.00066 0.00057 2.06054 A47 2.11018 -0.00030 0.00000 -0.00170 -0.00166 2.10851 A48 2.10171 0.00044 0.00000 -0.00049 -0.00048 2.10123 A49 1.82408 0.00025 0.00000 0.02006 0.01944 1.84352 A50 1.87198 0.00044 0.00000 0.04159 0.04159 1.91357 D1 -0.00384 0.00037 0.00000 0.02062 0.02063 0.01679 D2 3.13516 0.00039 0.00000 0.02206 0.02206 -3.12597 D3 0.02229 -0.00047 0.00000 -0.02008 -0.02009 0.00219 D4 -2.68912 0.00048 0.00000 0.00052 0.00054 -2.68858 D5 -3.11602 -0.00049 0.00000 -0.02191 -0.02190 -3.13793 D6 0.45576 0.00045 0.00000 -0.00130 -0.00127 0.45449 D7 -1.61496 -0.00054 0.00000 0.02482 0.02463 -1.59033 D8 1.95682 0.00041 0.00000 0.04542 0.04526 2.00208 D9 0.17000 0.00007 0.00000 -0.05120 -0.05127 0.11873 D10 2.52306 0.00016 0.00000 -0.05148 -0.05114 2.47191 D11 -0.01527 -0.00016 0.00000 -0.01348 -0.01351 -0.02878 D12 3.12713 -0.00020 0.00000 -0.01804 -0.01799 3.10914 D13 1.03353 -0.00026 0.00000 0.01719 0.01700 1.05053 D14 -2.10725 -0.00031 0.00000 0.01263 0.01252 -2.09473 D15 -0.24887 -0.00027 0.00000 -0.03087 -0.03101 -0.27988 D16 0.02926 -0.00013 0.00000 0.00096 0.00097 0.03022 D17 2.66611 -0.00035 0.00000 0.03008 0.03020 2.69631 D18 -3.11336 -0.00008 0.00000 0.00672 0.00664 -3.10672 D19 -0.47651 -0.00030 0.00000 0.03584 0.03587 -0.44063 D20 -0.03051 0.00037 0.00000 0.01137 0.01134 -0.01917 D21 2.64248 -0.00038 0.00000 -0.00443 -0.00422 2.63826 D22 -2.63293 0.00080 0.00000 -0.01773 -0.01796 -2.65089 D23 0.04007 0.00005 0.00000 -0.03353 -0.03352 0.00654 D24 2.28711 -0.00003 0.00000 -0.00707 -0.00720 2.27991 D25 -1.45829 -0.00048 0.00000 0.02509 0.02527 -1.43302 D26 -1.74642 -0.00036 0.00000 0.00160 0.00157 -1.74485 D27 -1.39444 -0.00031 0.00000 0.00750 0.00728 -1.38716 D28 1.91837 0.00081 0.00000 0.02203 0.02190 1.94027 D29 2.27035 0.00085 0.00000 0.02793 0.02761 2.29796 D30 -0.97897 -0.00015 0.00000 -0.03228 -0.03217 -1.01114 D31 1.02802 -0.00021 0.00000 -0.03099 -0.03099 0.99703 D32 -3.12623 -0.00001 0.00000 -0.03246 -0.03238 3.12458 D33 0.26456 -0.00023 0.00000 -0.03751 -0.03728 0.22728 D34 -1.88216 0.00008 0.00000 -0.02487 -0.02464 -1.90680 D35 -1.25151 0.00145 0.00000 0.01928 0.01948 -1.23203 D36 0.94627 0.00003 0.00000 -0.00969 -0.00954 0.93673 D37 2.96490 -0.00047 0.00000 -0.01638 -0.01618 2.94872 D38 0.59331 0.00129 0.00000 0.00708 0.00712 0.60043 D39 2.79109 -0.00013 0.00000 -0.02190 -0.02190 2.76919 D40 -1.47347 -0.00064 0.00000 -0.02858 -0.02854 -1.50201 D41 -2.91056 0.00059 0.00000 -0.00965 -0.00951 -2.92008 D42 -0.71278 -0.00082 0.00000 -0.03862 -0.03854 -0.75132 D43 1.30585 -0.00133 0.00000 -0.04531 -0.04517 1.26067 D44 1.64652 -0.00063 0.00000 -0.00622 -0.00646 1.64005 D45 -1.33460 -0.00022 0.00000 0.00451 0.00429 -1.33030 D46 -0.58829 -0.00088 0.00000 -0.01148 -0.01141 -0.59971 D47 2.71378 -0.00047 0.00000 -0.00075 -0.00066 2.71312 D48 2.93229 -0.00022 0.00000 0.00670 0.00669 2.93898 D49 -0.04882 0.00019 0.00000 0.01743 0.01745 -0.03138 D50 -0.02513 -0.00033 0.00000 -0.01068 -0.01077 -0.03590 D51 2.14707 -0.00046 0.00000 -0.01521 -0.01540 2.13167 D52 -2.10608 -0.00051 0.00000 -0.01952 -0.01971 -2.12579 D53 -2.20789 -0.00012 0.00000 0.00436 0.00456 -2.20333 D54 -0.03569 -0.00025 0.00000 -0.00017 -0.00007 -0.03575 D55 1.99435 -0.00030 0.00000 -0.00447 -0.00438 1.98997 D56 2.03726 0.00050 0.00000 0.01112 0.01143 2.04869 D57 -2.07372 0.00037 0.00000 0.00659 0.00680 -2.06693 D58 -0.04369 0.00032 0.00000 0.00228 0.00249 -0.04120 D59 -0.82452 0.00003 0.00000 0.04445 0.04454 -0.77999 D60 -1.35880 0.00020 0.00000 0.02838 0.02874 -1.33005 D61 1.38680 0.00001 0.00000 0.03395 0.03399 1.42080 D62 0.85253 0.00018 0.00000 0.01788 0.01820 0.87073 D63 -2.84858 0.00055 0.00000 0.04644 0.04663 -2.80195 D64 2.90033 0.00071 0.00000 0.03037 0.03084 2.93117 D65 -0.56735 -0.00020 0.00000 0.01849 0.01857 -0.54878 D66 2.98629 0.00009 0.00000 -0.00187 -0.00194 2.98435 D67 -2.73559 -0.00028 0.00000 0.02164 0.02175 -2.71384 D68 0.81804 0.00001 0.00000 0.00128 0.00125 0.81928 D69 1.53404 -0.00006 0.00000 0.02352 0.02364 1.55768 D70 -1.19551 0.00023 0.00000 0.00316 0.00313 -1.19238 D71 2.24366 -0.00006 0.00000 -0.01917 -0.01933 2.22433 D72 0.62469 0.00045 0.00000 -0.02380 -0.02383 0.60086 D73 -2.69815 0.00013 0.00000 -0.01613 -0.01623 -2.71438 D74 -1.33064 -0.00026 0.00000 0.00399 0.00390 -1.32675 D75 -2.94961 0.00026 0.00000 -0.00064 -0.00060 -2.95021 D76 0.01073 -0.00007 0.00000 0.00703 0.00700 0.01773 D77 -1.25086 0.00104 0.00000 0.02012 0.02017 -1.23069 D78 1.73107 0.00056 0.00000 0.00932 0.00934 1.74041 D79 -0.03487 0.00002 0.00000 0.02150 0.02142 -0.01346 D80 2.94705 -0.00046 0.00000 0.01071 0.01060 2.95764 D81 -2.99527 0.00035 0.00000 0.01330 0.01330 -2.98196 D82 -0.01335 -0.00012 0.00000 0.00250 0.00248 -0.01086 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.069546 0.001800 NO RMS Displacement 0.018654 0.001200 NO Predicted change in Energy=-3.390883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595871 -1.709534 0.198515 2 8 0 -2.256131 -1.173940 1.322782 3 6 0 -2.628255 0.150445 1.016505 4 6 0 -2.148691 0.485483 -0.352269 5 6 0 -1.524875 -0.670682 -0.864151 6 1 0 -2.653993 1.255554 -0.940744 7 1 0 -1.453964 -0.955555 -1.916302 8 8 0 -3.246986 0.748820 1.881842 9 8 0 -1.221629 -2.867121 0.298297 10 6 0 0.618063 -0.319289 -0.864932 11 6 0 0.847432 -0.154522 0.597110 12 6 0 0.155051 1.065690 1.186733 13 6 0 -0.575547 1.881408 0.175800 14 6 0 -0.102782 1.947207 -1.135112 15 6 0 0.504889 0.810131 -1.674386 16 1 0 -0.540575 0.752717 2.012272 17 1 0 0.533913 -1.083482 1.145345 18 1 0 1.959096 -0.056120 0.751273 19 1 0 0.911275 -1.291368 -1.293113 20 1 0 -1.216194 2.683239 0.578060 21 1 0 -0.347889 2.804848 -1.778009 22 1 0 0.734262 0.758466 -2.748396 23 1 0 0.927003 1.732574 1.663908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409532 0.000000 3 C 2.279133 1.409354 0.000000 4 C 2.329607 2.360302 1.488548 0.000000 5 C 1.487788 2.360229 2.329928 1.409924 0.000000 6 H 3.348026 3.344292 2.247833 1.092998 2.234090 7 H 2.249682 3.344073 3.347170 2.237282 1.092337 8 O 3.406359 2.234133 1.220529 2.503368 3.538522 9 O 1.220664 2.233075 3.405895 3.538733 2.503515 10 C 2.822270 3.711807 3.781407 2.926672 2.171558 11 C 2.923468 3.346328 3.514156 3.207441 2.833646 12 C 3.426977 3.293668 2.934867 2.830617 3.169111 13 C 3.733155 3.670843 2.813651 2.168466 2.914771 14 C 4.168888 4.518818 3.773039 2.633481 2.991507 15 C 3.777520 4.532415 4.182424 2.982428 2.639930 16 H 3.235127 2.670307 2.390124 2.872021 3.356892 17 H 2.413381 2.797143 3.396834 3.449762 2.906388 18 H 3.959433 4.398214 4.599653 4.287779 3.889131 19 H 2.947134 4.109642 4.465583 3.661390 2.550311 20 H 4.425456 4.063732 2.932780 2.562264 3.663884 21 H 5.083675 5.393241 4.478307 3.264211 3.781500 22 H 4.494977 5.408431 5.084357 3.758638 3.270557 23 H 4.512247 4.323949 3.944886 3.883310 4.263617 6 7 8 9 10 6 H 0.000000 7 H 2.698293 0.000000 8 O 2.928381 4.532739 0.000000 9 O 4.536887 2.934708 4.436747 0.000000 10 C 3.632111 2.409047 4.860477 3.350973 0.000000 11 C 4.075940 3.500759 4.385296 3.424689 1.489069 12 C 3.528872 4.037719 3.486752 4.260466 2.518308 13 C 2.440964 3.632749 3.365995 4.793846 2.711254 14 C 2.650442 3.295750 4.519310 5.146283 2.393662 15 C 3.273403 2.648259 5.169825 4.516030 1.394135 16 H 3.666018 4.380201 2.709556 4.062606 3.281759 17 H 4.470526 3.652629 4.265555 2.642118 2.152275 18 H 5.085667 4.424242 5.387894 4.268949 2.116541 19 H 4.395692 2.468904 5.615500 3.092711 1.101930 20 H 2.532256 4.418053 3.092886 5.557409 3.802881 21 H 2.901627 3.922136 5.101619 6.102926 3.395144 22 H 3.872334 2.901478 6.106516 5.123741 2.173130 23 H 4.453683 5.070793 4.293885 5.257253 3.271180 11 12 13 14 15 11 C 0.000000 12 C 1.521829 0.000000 13 C 2.519402 1.490354 0.000000 14 C 2.884574 2.496901 1.395108 0.000000 15 C 2.491503 2.893734 2.395447 1.397505 0.000000 16 H 2.179983 1.123994 2.155875 3.394775 3.832458 17 H 1.123308 2.182702 3.310815 3.845899 3.396689 18 H 1.126608 2.168562 3.241852 3.438475 2.957859 19 H 2.206680 3.503888 3.799323 3.397299 2.174124 20 H 3.508818 2.206187 1.102349 2.171725 3.397672 21 H 3.978424 3.473804 2.173002 1.099519 2.171835 22 H 3.469693 3.989375 3.395220 2.171735 1.099445 23 H 2.169221 1.126206 2.119970 2.990157 3.489024 16 17 18 19 20 16 H 0.000000 17 H 2.297327 0.000000 18 H 2.914221 1.800531 0.000000 19 H 4.148701 2.476226 2.608310 0.000000 20 H 2.498068 4.192001 4.197208 4.881077 0.000000 21 H 4.314464 4.943954 4.461456 4.312726 2.513921 22 H 4.928408 4.312091 3.796242 2.520119 4.309796 23 H 1.798683 2.890259 2.257774 4.229474 2.583819 21 22 23 21 H 0.000000 22 H 2.510057 0.000000 23 H 3.823861 4.522661 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 -1.384025 -1.161194 -0.250220 2 8 0 -2.064907 -0.045722 0.277892 3 6 0 -1.453176 1.116821 -0.232557 4 6 0 -0.305799 0.723060 -1.095258 5 6 0 -0.273723 -0.686295 -1.119249 6 1 0 0.037152 1.386107 -1.893628 7 1 0 0.101824 -1.311127 -1.932730 8 8 0 -1.951598 2.178778 0.104361 9 8 0 -1.807474 -2.255588 0.085953 10 6 0 1.412844 -1.329000 0.088264 11 6 0 0.991949 -0.796481 1.413631 12 6 0 0.911729 0.722521 1.460132 13 6 0 1.316969 1.378834 0.184910 14 6 0 2.284583 0.783230 -0.624599 15 6 0 2.328522 -0.612447 -0.680956 16 1 0 -0.124461 1.044945 1.752902 17 1 0 0.009600 -1.248204 1.718192 18 1 0 1.749625 -1.147444 2.169937 19 1 0 1.277728 -2.412265 -0.061839 20 1 0 1.128146 2.463060 0.121869 21 1 0 2.882028 1.387264 -1.322556 22 1 0 2.953054 -1.119469 -1.430401 23 1 0 1.597904 1.103091 2.268013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203817 0.8852591 0.6781437 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 470.9249061017 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006735 -0.000325 0.006499 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) = -0.503151643388E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.000335821 -0.000494816 -0.000122037 2 8 -0.000456430 -0.000181150 0.000082926 3 6 -0.000112063 0.000254803 -0.000027550 4 6 -0.000797649 -0.000555205 -0.000270466 5 6 0.000672136 0.000271967 0.000250161 6 1 0.000641651 0.000119625 0.000219781 7 1 -0.000788456 -0.000009509 -0.000071494 8 8 0.000148532 0.000030205 0.000032518 9 8 -0.000129510 -0.000154625 -0.000207806 10 6 -0.000231041 0.000384905 -0.000266086 11 6 0.000855486 0.000194957 -0.000026114 12 6 0.000087079 0.000374317 -0.000081491 13 6 0.000618070 0.000203528 -0.000630858 14 6 -0.000321983 -0.000698155 0.000418225 15 6 -0.000355428 0.000347771 0.000280922 16 1 0.000066019 0.000038208 0.000070862 17 1 -0.000214212 0.000000689 0.000573603 18 1 -0.000053336 -0.000201243 0.000038991 19 1 0.000677923 0.000108289 -0.000137622 20 1 -0.000159901 -0.000187380 -0.000001364 21 1 0.000043867 -0.000048085 -0.000000030 22 1 0.000154893 0.000092036 0.000054405 23 1 -0.000009827 0.000108866 -0.000179474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855486 RMS 0.000333840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820942 RMS 0.000163812 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 22 23 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 --- -0.08432 0.00087 0.00647 0.01065 0.01112 Eigenvalues --- 0.01301 0.01571 0.01687 0.01798 0.01992 Eigenvalues --- 0.02034 0.02506 0.02788 0.03080 0.03278 Eigenvalues --- 0.03458 0.03716 0.04073 0.04338 0.04729 Eigenvalues --- 0.05277 0.05536 0.05908 0.05999 0.06781 Eigenvalues --- 0.07392 0.07909 0.08123 0.08501 0.09881 Eigenvalues --- 0.10748 0.10992 0.12759 0.13030 0.13148 Eigenvalues --- 0.13746 0.15123 0.16172 0.20042 0.24551 Eigenvalues --- 0.26383 0.28567 0.28721 0.29986 0.30632 Eigenvalues --- 0.31115 0.32589 0.33215 0.33580 0.34457 Eigenvalues --- 0.35161 0.35697 0.36466 0.37585 0.40212 Eigenvalues --- 0.41367 0.43963 0.47587 0.67129 0.70649 Eigenvalues --- 0.75640 1.19216 1.20599 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24392 0.20463 -0.20152 0.19327 -0.18748 D21 D39 D4 D8 D6 1 -0.18172 0.17948 0.17894 0.17751 0.17329 RFO step: Lambda0=1.300634087D-06 Lambda=-1.76359442D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03517708 RMS(Int)= 0.00070585 Iteration 2 RMS(Cart)= 0.00083038 RMS(Int)= 0.00026364 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00026364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66363 0.00017 0.00000 -0.00056 -0.00023 2.66340 R2 2.81151 0.00015 0.00000 -0.00267 -0.00263 2.80888 R3 2.30672 0.00009 0.00000 -0.00020 -0.00020 2.30652 R4 4.56063 0.00047 0.00000 -0.03331 -0.03303 4.52760 R5 2.66329 0.00020 0.00000 0.00107 0.00092 2.66422 R6 5.28584 0.00037 0.00000 -0.18311 -0.18363 5.10220 R7 2.81295 -0.00003 0.00000 -0.00136 -0.00129 2.81166 R8 2.30647 -0.00004 0.00000 0.00002 0.00002 2.30648 R9 2.66437 -0.00025 0.00000 0.00250 0.00270 2.66707 R10 2.06547 -0.00021 0.00000 0.00148 0.00139 2.06686 R11 2.06422 -0.00002 0.00000 -0.00092 -0.00054 2.06368 R12 5.00861 -0.00007 0.00000 0.03068 0.03086 5.03946 R13 4.55244 0.00022 0.00000 0.03778 0.03743 4.58987 R14 4.66555 0.00032 0.00000 0.09661 0.09674 4.76230 R15 2.81393 0.00025 0.00000 0.00633 0.00606 2.81999 R16 2.63453 -0.00017 0.00000 0.00052 0.00048 2.63502 R17 2.08235 0.00010 0.00000 0.00071 0.00075 2.08309 R18 2.87584 0.00011 0.00000 0.00428 0.00432 2.88017 R19 2.12275 0.00076 0.00000 0.00309 0.00311 2.12586 R20 2.12898 -0.00006 0.00000 -0.00282 -0.00282 2.12616 R21 2.81636 -0.00021 0.00000 -0.00309 -0.00301 2.81335 R22 2.12404 0.00000 0.00000 -0.00061 -0.00061 2.12343 R23 2.12822 -0.00002 0.00000 -0.00033 -0.00033 2.12789 R24 2.63637 -0.00082 0.00000 -0.00318 -0.00316 2.63321 R25 2.08314 -0.00004 0.00000 -0.00048 -0.00048 2.08266 R26 2.64090 -0.00060 0.00000 -0.00799 -0.00805 2.63285 R27 2.07779 -0.00005 0.00000 0.00056 0.00056 2.07835 R28 2.07765 -0.00003 0.00000 -0.00004 -0.00004 2.07761 A1 1.90364 -0.00011 0.00000 -0.00200 -0.00207 1.90158 A2 2.02501 0.00011 0.00000 0.00234 0.00275 2.02776 A3 2.35453 0.00000 0.00000 -0.00033 -0.00068 2.35385 A4 1.62780 -0.00019 0.00000 -0.00346 -0.00412 1.62368 A5 1.51414 0.00026 0.00000 0.05333 0.05360 1.56774 A6 1.88327 -0.00002 0.00000 0.00110 0.00112 1.88439 A7 1.79178 -0.00018 0.00000 -0.02138 -0.02224 1.76955 A8 1.90315 -0.00005 0.00000 0.00056 0.00050 1.90366 A9 2.02693 0.00002 0.00000 -0.00148 -0.00145 2.02547 A10 2.35309 0.00003 0.00000 0.00090 0.00093 2.35402 A11 1.86692 0.00010 0.00000 -0.00256 -0.00249 1.86443 A12 2.09985 0.00006 0.00000 0.00320 0.00312 2.10297 A13 2.19792 -0.00006 0.00000 -0.00039 -0.00025 2.19767 A14 1.86727 0.00008 0.00000 0.00308 0.00289 1.87016 A15 2.10480 -0.00003 0.00000 -0.00048 -0.00029 2.10451 A16 2.20468 -0.00010 0.00000 -0.00957 -0.00961 2.19506 A17 1.34728 0.00030 0.00000 -0.00256 -0.00337 1.34391 A18 1.12252 0.00013 0.00000 -0.02223 -0.02260 1.09992 A19 1.42481 0.00011 0.00000 -0.03635 -0.03644 1.38837 A20 2.20212 -0.00012 0.00000 0.00313 0.00239 2.20451 A21 1.46133 0.00009 0.00000 -0.01926 -0.01921 1.44212 A22 2.08626 -0.00006 0.00000 0.00199 0.00221 2.08847 A23 2.02433 0.00011 0.00000 -0.00304 -0.00314 2.02119 A24 2.10673 -0.00007 0.00000 -0.00511 -0.00529 2.10145 A25 1.98128 -0.00019 0.00000 -0.00003 -0.00027 1.98101 A26 1.92271 -0.00003 0.00000 -0.00278 -0.00322 1.91949 A27 1.87131 0.00007 0.00000 0.00168 0.00194 1.87325 A28 1.92517 0.00014 0.00000 -0.00411 -0.00377 1.92140 A29 1.90274 -0.00002 0.00000 -0.00931 -0.00933 1.89341 A30 1.85547 0.00005 0.00000 0.01573 0.01581 1.87129 A31 1.98131 -0.00007 0.00000 -0.00306 -0.00329 1.97801 A32 1.92077 0.00001 0.00000 -0.00150 -0.00142 1.91935 A33 1.90403 0.00009 0.00000 0.00165 0.00168 1.90571 A34 1.92540 -0.00001 0.00000 0.00022 0.00018 1.92558 A35 1.87477 -0.00002 0.00000 -0.00340 -0.00322 1.87155 A36 1.85240 0.00001 0.00000 0.00678 0.00675 1.85915 A37 2.09102 0.00014 0.00000 -0.00047 -0.00039 2.09063 A38 2.02138 -0.00010 0.00000 -0.00054 -0.00053 2.02085 A39 2.10079 0.00000 0.00000 0.00054 0.00050 2.10129 A40 1.15119 -0.00002 0.00000 -0.02209 -0.02204 1.12915 A41 1.80752 0.00005 0.00000 0.01459 0.01430 1.82182 A42 1.60266 0.00003 0.00000 0.01268 0.01276 1.61541 A43 2.06187 0.00020 0.00000 0.00364 0.00351 2.06538 A44 2.10675 -0.00008 0.00000 -0.00241 -0.00226 2.10450 A45 2.10129 -0.00011 0.00000 -0.00013 -0.00020 2.10109 A46 2.06054 0.00003 0.00000 -0.00127 -0.00138 2.05917 A47 2.10851 0.00001 0.00000 0.00090 0.00097 2.10948 A48 2.10123 -0.00004 0.00000 0.00064 0.00065 2.10188 A49 1.84352 0.00013 0.00000 0.02444 0.02318 1.86670 A50 1.91357 0.00016 0.00000 0.05473 0.05492 1.96849 D1 0.01679 0.00003 0.00000 0.01387 0.01376 0.03055 D2 -3.12597 0.00007 0.00000 0.01345 0.01338 -3.11259 D3 0.00219 -0.00009 0.00000 -0.02059 -0.02041 -0.01822 D4 -2.68858 0.00005 0.00000 -0.00429 -0.00420 -2.69278 D5 -3.13793 -0.00014 0.00000 -0.02006 -0.01992 3.12534 D6 0.45449 -0.00001 0.00000 -0.00376 -0.00371 0.45077 D7 -1.59033 0.00004 0.00000 0.05180 0.05166 -1.53867 D8 2.00208 0.00018 0.00000 0.06810 0.06787 2.06995 D9 0.11873 -0.00022 0.00000 -0.07174 -0.07177 0.04696 D10 2.47191 -0.00020 0.00000 -0.07071 -0.06994 2.40198 D11 -0.02878 0.00004 0.00000 -0.00236 -0.00236 -0.03114 D12 3.10914 0.00008 0.00000 -0.00642 -0.00619 3.10295 D13 1.05053 0.00005 0.00000 0.04188 0.04140 1.09193 D14 -2.09473 0.00009 0.00000 0.03781 0.03757 -2.05716 D15 -0.27988 -0.00009 0.00000 -0.05365 -0.05374 -0.33362 D16 0.03022 -0.00009 0.00000 -0.01066 -0.01052 0.01971 D17 2.69631 0.00008 0.00000 -0.01051 -0.01010 2.68622 D18 -3.10672 -0.00014 0.00000 -0.00551 -0.00565 -3.11238 D19 -0.44063 0.00003 0.00000 -0.00536 -0.00523 -0.44587 D20 -0.01917 0.00010 0.00000 0.01846 0.01829 -0.00088 D21 2.63826 -0.00001 0.00000 0.00430 0.00440 2.64266 D22 -2.65089 -0.00013 0.00000 0.01709 0.01672 -2.63417 D23 0.00654 -0.00025 0.00000 0.00293 0.00282 0.00936 D24 2.27991 0.00000 0.00000 0.01588 0.01562 2.29553 D25 -1.43302 0.00026 0.00000 0.01575 0.01578 -1.41724 D26 -1.74485 -0.00026 0.00000 -0.00331 -0.00311 -1.74797 D27 -1.38716 -0.00026 0.00000 0.00282 0.00270 -1.38446 D28 1.94027 -0.00015 0.00000 0.01221 0.01221 1.95248 D29 2.29796 -0.00015 0.00000 0.01835 0.01802 2.31598 D30 -1.01114 -0.00018 0.00000 -0.03604 -0.03577 -1.04691 D31 0.99703 0.00002 0.00000 -0.03887 -0.03883 0.95820 D32 3.12458 -0.00008 0.00000 -0.03242 -0.03211 3.09246 D33 0.22728 -0.00017 0.00000 -0.05247 -0.05208 0.17520 D34 -1.90680 -0.00013 0.00000 -0.04075 -0.04049 -1.94729 D35 -1.23203 -0.00017 0.00000 0.00125 0.00146 -1.23056 D36 0.93673 -0.00016 0.00000 -0.00635 -0.00618 0.93055 D37 2.94872 -0.00008 0.00000 0.01177 0.01197 2.96069 D38 0.60043 -0.00019 0.00000 -0.02271 -0.02277 0.57766 D39 2.76919 -0.00017 0.00000 -0.03031 -0.03041 2.73878 D40 -1.50201 -0.00010 0.00000 -0.01220 -0.01226 -1.51427 D41 -2.92008 -0.00025 0.00000 -0.04081 -0.04071 -2.96079 D42 -0.75132 -0.00024 0.00000 -0.04841 -0.04835 -0.79967 D43 1.26067 -0.00016 0.00000 -0.03030 -0.03020 1.23047 D44 1.64005 -0.00012 0.00000 -0.00884 -0.00941 1.63064 D45 -1.33030 -0.00011 0.00000 -0.01064 -0.01111 -1.34142 D46 -0.59971 -0.00001 0.00000 -0.00094 -0.00083 -0.60054 D47 2.71312 0.00000 0.00000 -0.00274 -0.00253 2.71059 D48 2.93898 0.00002 0.00000 0.01747 0.01737 2.95635 D49 -0.03138 0.00003 0.00000 0.01567 0.01567 -0.01571 D50 -0.03590 0.00010 0.00000 0.03190 0.03186 -0.00404 D51 2.13167 0.00005 0.00000 0.02878 0.02859 2.16026 D52 -2.12579 0.00011 0.00000 0.03704 0.03689 -2.08890 D53 -2.20333 0.00018 0.00000 0.03879 0.03921 -2.16412 D54 -0.03575 0.00013 0.00000 0.03566 0.03593 0.00018 D55 1.98997 0.00019 0.00000 0.04393 0.04424 2.03421 D56 2.04869 0.00005 0.00000 0.02755 0.02770 2.07639 D57 -2.06693 0.00000 0.00000 0.02443 0.02443 -2.04249 D58 -0.04120 0.00006 0.00000 0.03269 0.03274 -0.00847 D59 -0.77999 0.00015 0.00000 0.05414 0.05419 -0.72580 D60 -1.33005 0.00013 0.00000 0.02975 0.03050 -1.29955 D61 1.42080 -0.00002 0.00000 0.04911 0.04882 1.46962 D62 0.87073 -0.00004 0.00000 0.02471 0.02514 0.89586 D63 -2.80195 0.00006 0.00000 0.04491 0.04478 -2.75717 D64 2.93117 0.00004 0.00000 0.02051 0.02109 2.95226 D65 -0.54878 -0.00004 0.00000 -0.02261 -0.02257 -0.57135 D66 2.98435 -0.00012 0.00000 -0.02149 -0.02157 2.96278 D67 -2.71384 0.00001 0.00000 -0.01854 -0.01841 -2.73225 D68 0.81928 -0.00007 0.00000 -0.01741 -0.01741 0.80188 D69 1.55768 0.00002 0.00000 -0.02480 -0.02471 1.53297 D70 -1.19238 -0.00006 0.00000 -0.02368 -0.02371 -1.21609 D71 2.22433 -0.00003 0.00000 0.00578 0.00548 2.22981 D72 0.60086 0.00000 0.00000 0.00097 0.00092 0.60179 D73 -2.71438 0.00005 0.00000 0.00804 0.00786 -2.70652 D74 -1.32675 0.00003 0.00000 0.00434 0.00418 -1.32256 D75 -2.95021 0.00006 0.00000 -0.00046 -0.00037 -2.95058 D76 0.01773 0.00011 0.00000 0.00660 0.00657 0.02430 D77 -1.23069 0.00010 0.00000 0.03033 0.03038 -1.20031 D78 1.74041 0.00009 0.00000 0.03215 0.03211 1.77252 D79 -0.01346 0.00011 0.00000 0.01248 0.01241 -0.00104 D80 2.95764 0.00011 0.00000 0.01430 0.01414 2.97178 D81 -2.98196 0.00006 0.00000 0.00567 0.00570 -2.97626 D82 -0.01086 0.00005 0.00000 0.00749 0.00743 -0.00344 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.162178 0.001800 NO RMS Displacement 0.034981 0.001200 NO Predicted change in Energy=-9.765120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598055 -1.731178 0.155857 2 8 0 -2.226740 -1.216139 1.307349 3 6 0 -2.596516 0.118028 1.041043 4 6 0 -2.145719 0.483225 -0.329051 5 6 0 -1.528876 -0.662723 -0.875155 6 1 0 -2.662981 1.264113 -0.893773 7 1 0 -1.479692 -0.916795 -1.936102 8 8 0 -3.195229 0.696655 1.933480 9 8 0 -1.242448 -2.897411 0.212476 10 6 0 0.608832 -0.324055 -0.847032 11 6 0 0.821706 -0.147620 0.619408 12 6 0 0.154188 1.100510 1.184676 13 6 0 -0.572487 1.896880 0.157959 14 6 0 -0.095755 1.938641 -1.150719 15 6 0 0.511629 0.797355 -1.670026 16 1 0 -0.539142 0.818745 2.022854 17 1 0 0.465336 -1.060342 1.172093 18 1 0 1.930938 -0.067116 0.789740 19 1 0 0.919111 -1.296417 -1.263399 20 1 0 -1.213381 2.706087 0.544042 21 1 0 -0.333868 2.789188 -1.806057 22 1 0 0.755836 0.734486 -2.740141 23 1 0 0.940914 1.770851 1.631503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409413 0.000000 3 C 2.280360 1.409843 0.000000 4 C 2.332092 2.360552 1.487865 0.000000 5 C 1.486394 2.357246 2.328356 1.411355 0.000000 6 H 3.347769 3.344681 2.249764 1.093735 2.235897 7 H 2.248004 3.341805 3.343882 2.232994 1.092053 8 O 3.406653 2.233561 1.220537 2.503212 3.537382 9 O 1.220558 2.234782 3.407770 3.540882 2.501762 10 C 2.802879 3.671191 3.746268 2.916772 2.164552 11 C 2.928785 3.302729 3.454358 3.178545 2.832717 12 C 3.485295 3.324264 2.924428 2.821699 3.191332 13 C 3.770226 3.707902 2.835638 2.170405 2.921228 14 C 4.175119 4.531648 3.791076 2.644944 2.982761 15 C 3.765381 4.518583 4.179946 2.993058 2.631978 16 H 3.333029 2.738739 2.384900 2.867947 3.401879 17 H 2.395900 2.699970 3.283393 3.384322 2.885517 18 H 3.952810 4.344475 4.538202 4.263063 3.885478 19 H 2.922230 4.063443 4.435171 3.665149 2.558309 20 H 4.470792 4.122304 2.976260 2.563720 3.669133 21 H 5.087336 5.414694 4.512278 3.283568 3.769657 22 H 4.472930 5.392854 5.090740 3.780941 3.263476 23 H 4.570350 4.365916 3.948909 3.876733 4.278491 6 7 8 9 10 6 H 0.000000 7 H 2.691279 0.000000 8 O 2.932346 4.529896 0.000000 9 O 4.534311 2.931810 4.437625 0.000000 10 C 3.637200 2.428857 4.821200 3.342448 0.000000 11 C 4.052869 3.524017 4.309913 3.462322 1.492277 12 C 3.504734 4.059352 3.455778 4.345013 2.522681 13 C 2.424191 3.622828 3.387003 4.841182 2.708888 14 C 2.666770 3.268887 4.545498 5.153698 2.389238 15 C 3.301300 2.640921 5.170706 4.502432 1.394391 16 H 3.635348 4.423807 2.660393 4.193080 3.295463 17 H 4.411038 3.669416 4.131160 2.685556 2.153967 18 H 5.070550 4.447984 5.307455 4.291175 2.119671 19 H 4.418633 2.520098 5.578545 3.068180 1.102326 20 H 2.499588 4.398558 3.145803 5.613374 3.799645 21 H 2.929656 3.881254 5.152690 6.102245 3.391267 22 H 3.921466 2.893232 6.120056 5.089377 2.173932 23 H 4.429658 5.080411 4.284013 5.345407 3.262214 11 12 13 14 15 11 C 0.000000 12 C 1.524118 0.000000 13 C 2.517278 1.488761 0.000000 14 C 2.885753 2.493794 1.393433 0.000000 15 C 2.496124 2.892921 2.392864 1.393244 0.000000 16 H 2.180694 1.123673 2.154372 3.394455 3.839524 17 H 1.124954 2.183175 3.294041 3.834603 3.395707 18 H 1.125118 2.162444 3.244005 3.449048 2.968535 19 H 2.207756 3.510475 3.800299 3.392381 2.171466 20 H 3.505838 2.204209 1.102098 2.170317 3.394262 21 H 3.980336 3.469052 2.170372 1.099816 2.168126 22 H 3.474049 3.987498 3.393315 2.168284 1.099425 23 H 2.172343 1.126033 2.116034 2.973819 3.468729 16 17 18 19 20 16 H 0.000000 17 H 2.294284 0.000000 18 H 2.899416 1.811265 0.000000 19 H 4.171315 2.488627 2.598145 0.000000 20 H 2.490691 4.171154 4.199734 4.882049 0.000000 21 H 4.311072 4.932239 4.475040 4.307737 2.510660 22 H 4.936617 4.314090 3.805718 2.516345 4.307074 23 H 1.802839 2.907384 2.250962 4.217708 2.588093 21 22 23 21 H 0.000000 22 H 2.506345 0.000000 23 H 3.805116 4.496618 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 -1.419845 -1.140465 -0.238208 2 8 0 -2.062005 0.000942 0.282623 3 6 0 -1.418236 1.139890 -0.242747 4 6 0 -0.287261 0.704298 -1.105822 5 6 0 -0.290641 -0.707048 -1.102162 6 1 0 0.067730 1.342943 -1.919683 7 1 0 0.068994 -1.348317 -1.909637 8 8 0 -1.887292 2.218668 0.082728 9 8 0 -1.881869 -2.218927 0.098267 10 6 0 1.346791 -1.356149 0.155918 11 6 0 0.938946 -0.734177 1.449635 12 6 0 0.958764 0.789603 1.424421 13 6 0 1.386833 1.352121 0.114176 14 6 0 2.319845 0.667043 -0.661590 15 6 0 2.300775 -0.725937 -0.642252 16 1 0 -0.050877 1.191335 1.710566 17 1 0 -0.081160 -1.102436 1.748451 18 1 0 1.663614 -1.087405 2.234477 19 1 0 1.178058 -2.442197 0.071347 20 1 0 1.249468 2.438668 -0.008970 21 1 0 2.945579 1.204757 -1.388857 22 1 0 2.908290 -1.301091 -1.355594 23 1 0 1.683820 1.163214 2.200732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212789 0.8847721 0.6774742 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 470.9360870437 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.016185 0.000344 0.015255 Ang= 2.55 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) = -0.503005074588E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 -0.000263602 -0.000170047 0.000587744 2 8 -0.000729136 -0.000551729 0.000409524 3 6 -0.000714273 -0.000010186 -0.000148900 4 6 0.000449976 0.000729509 -0.000531250 5 6 0.001238340 0.001189749 -0.000924654 6 1 0.000404678 -0.000612702 0.000471810 7 1 -0.000007800 -0.000245181 -0.000399163 8 8 0.000182510 0.000144493 0.000191578 9 8 -0.000120287 -0.000138011 0.000129143 10 6 0.000124917 -0.001227950 0.001724462 11 6 -0.001086276 0.001368397 -0.001197090 12 6 0.000676756 -0.001329533 -0.000665752 13 6 -0.001864628 -0.000399617 0.001576335 14 6 -0.001107702 0.003265137 -0.001105567 15 6 0.000915572 -0.001361635 -0.001150921 16 1 0.000411514 0.000285375 0.000438101 17 1 0.001310630 0.000921568 0.000132583 18 1 0.000426906 -0.001485686 0.000169065 19 1 -0.000166550 -0.000116822 0.000144879 20 1 -0.000258671 0.000096369 0.000000303 21 1 -0.000035493 0.000044920 -0.000087510 22 1 0.000204180 -0.000155328 -0.000080004 23 1 0.000008437 -0.000241090 0.000315284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265137 RMS 0.000839672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793253 RMS 0.000429389 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 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 --- -0.08238 0.00068 0.00591 0.01059 0.01098 Eigenvalues --- 0.01230 0.01507 0.01616 0.01727 0.01943 Eigenvalues --- 0.02003 0.02492 0.02592 0.03031 0.03281 Eigenvalues --- 0.03467 0.03742 0.04046 0.04345 0.04756 Eigenvalues --- 0.05284 0.05482 0.05921 0.05969 0.06773 Eigenvalues --- 0.07358 0.07905 0.08107 0.08504 0.09920 Eigenvalues --- 0.10752 0.10993 0.12762 0.13068 0.13171 Eigenvalues --- 0.13748 0.15149 0.16183 0.20093 0.24681 Eigenvalues --- 0.26366 0.28668 0.28779 0.29999 0.30635 Eigenvalues --- 0.31117 0.32619 0.33226 0.33610 0.34570 Eigenvalues --- 0.35202 0.35697 0.36465 0.37616 0.40207 Eigenvalues --- 0.41431 0.43968 0.47604 0.67176 0.70689 Eigenvalues --- 0.75639 1.19226 1.20615 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D8 1 -0.24197 0.20259 -0.19607 0.19103 0.18465 D21 D17 D39 D4 D38 1 -0.18195 -0.18161 0.17818 0.17693 0.17169 RFO step: Lambda0=6.267159552D-06 Lambda=-3.14949119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01916547 RMS(Int)= 0.00027385 Iteration 2 RMS(Cart)= 0.00031859 RMS(Int)= 0.00007170 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66340 0.00009 0.00000 0.00230 0.00225 2.66565 R2 2.80888 0.00103 0.00000 0.00160 0.00163 2.81051 R3 2.30652 0.00010 0.00000 0.00025 0.00025 2.30677 R4 4.52760 -0.00001 0.00000 0.01573 0.01576 4.54335 R5 2.66422 0.00024 0.00000 -0.00247 -0.00250 2.66172 R6 5.10220 0.00071 0.00000 -0.00735 -0.00736 5.09485 R7 2.81166 0.00041 0.00000 0.00408 0.00410 2.81576 R8 2.30648 0.00012 0.00000 0.00010 0.00010 2.30658 R9 2.66707 0.00033 0.00000 -0.00097 -0.00090 2.66617 R10 2.06686 -0.00052 0.00000 -0.00398 -0.00394 2.06292 R11 2.06368 0.00032 0.00000 0.00100 0.00100 2.06468 R12 5.03946 -0.00086 0.00000 0.00874 0.00871 5.04818 R13 4.58987 -0.00017 0.00000 0.01341 0.01337 4.60324 R14 4.76230 -0.00005 0.00000 0.02167 0.02173 4.78403 R15 2.81999 -0.00094 0.00000 -0.00731 -0.00733 2.81267 R16 2.63502 0.00119 0.00000 0.00044 0.00048 2.63550 R17 2.08309 -0.00004 0.00000 0.00059 0.00060 2.08369 R18 2.88017 -0.00062 0.00000 -0.01153 -0.01159 2.86857 R19 2.12586 -0.00077 0.00000 -0.00360 -0.00361 2.12225 R20 2.12616 0.00034 0.00000 0.00281 0.00281 2.12897 R21 2.81335 0.00096 0.00000 0.00384 0.00378 2.81713 R22 2.12343 0.00000 0.00000 0.00108 0.00108 2.12451 R23 2.12789 -0.00001 0.00000 0.00078 0.00078 2.12868 R24 2.63321 0.00205 0.00000 0.00544 0.00543 2.63864 R25 2.08266 0.00022 0.00000 0.00032 0.00032 2.08299 R26 2.63285 0.00279 0.00000 0.01291 0.01295 2.64580 R27 2.07835 0.00009 0.00000 -0.00142 -0.00142 2.07693 R28 2.07761 0.00013 0.00000 0.00012 0.00012 2.07773 A1 1.90158 0.00032 0.00000 0.00137 0.00134 1.90291 A2 2.02776 -0.00029 0.00000 -0.00206 -0.00207 2.02569 A3 2.35385 -0.00004 0.00000 0.00070 0.00074 2.35458 A4 1.62368 -0.00019 0.00000 -0.01267 -0.01267 1.61101 A5 1.56774 -0.00001 0.00000 0.02206 0.02205 1.58979 A6 1.88439 -0.00017 0.00000 -0.00109 -0.00112 1.88328 A7 1.76955 -0.00006 0.00000 -0.02753 -0.02763 1.74192 A8 1.90366 0.00013 0.00000 0.00121 0.00119 1.90484 A9 2.02547 -0.00007 0.00000 0.00080 0.00079 2.02627 A10 2.35402 -0.00006 0.00000 -0.00195 -0.00195 2.35207 A11 1.86443 0.00021 0.00000 -0.00010 -0.00019 1.86424 A12 2.10297 -0.00052 0.00000 -0.00972 -0.00983 2.09314 A13 2.19767 0.00020 0.00000 -0.00359 -0.00376 2.19391 A14 1.87016 -0.00049 0.00000 -0.00083 -0.00083 1.86933 A15 2.10451 0.00015 0.00000 0.00694 0.00694 2.11145 A16 2.19506 0.00024 0.00000 0.00138 0.00127 2.19633 A17 1.34391 0.00005 0.00000 -0.01368 -0.01386 1.33005 A18 1.09992 -0.00025 0.00000 0.01192 0.01183 1.11175 A19 1.38837 -0.00022 0.00000 0.00400 0.00391 1.39228 A20 2.20451 0.00036 0.00000 -0.00526 -0.00537 2.19913 A21 1.44212 -0.00038 0.00000 -0.01818 -0.01808 1.42404 A22 2.08847 0.00016 0.00000 0.00449 0.00429 2.09275 A23 2.02119 -0.00022 0.00000 -0.00024 -0.00023 2.02096 A24 2.10145 0.00006 0.00000 0.00429 0.00423 2.10568 A25 1.98101 0.00045 0.00000 0.00157 0.00137 1.98238 A26 1.91949 0.00030 0.00000 0.00195 0.00196 1.92145 A27 1.87325 -0.00029 0.00000 0.00421 0.00414 1.87739 A28 1.92140 -0.00071 0.00000 -0.00290 -0.00280 1.91860 A29 1.89341 0.00060 0.00000 0.01817 0.01815 1.91155 A30 1.87129 -0.00038 0.00000 -0.02420 -0.02416 1.84713 A31 1.97801 0.00059 0.00000 0.00538 0.00504 1.98306 A32 1.91935 -0.00028 0.00000 0.00278 0.00289 1.92224 A33 1.90571 -0.00009 0.00000 -0.00155 -0.00150 1.90421 A34 1.92558 -0.00014 0.00000 -0.00264 -0.00260 1.92297 A35 1.87155 0.00010 0.00000 0.00395 0.00410 1.87565 A36 1.85915 -0.00021 0.00000 -0.00883 -0.00887 1.85028 A37 2.09063 -0.00052 0.00000 -0.00849 -0.00858 2.08205 A38 2.02085 0.00041 0.00000 0.00314 0.00313 2.02398 A39 2.10129 0.00005 0.00000 -0.00062 -0.00064 2.10064 A40 1.12915 -0.00011 0.00000 -0.00632 -0.00632 1.12283 A41 1.82182 -0.00025 0.00000 0.01054 0.01049 1.83231 A42 1.61541 0.00019 0.00000 -0.00575 -0.00565 1.60976 A43 2.06538 -0.00081 0.00000 -0.00832 -0.00834 2.05704 A44 2.10450 0.00040 0.00000 0.00608 0.00606 2.11056 A45 2.10109 0.00040 0.00000 0.00184 0.00187 2.10296 A46 2.05917 -0.00015 0.00000 0.00361 0.00356 2.06272 A47 2.10948 -0.00012 0.00000 -0.00294 -0.00291 2.10657 A48 2.10188 0.00026 0.00000 -0.00102 -0.00099 2.10089 A49 1.86670 -0.00008 0.00000 0.01702 0.01684 1.88354 A50 1.96849 0.00000 0.00000 0.02799 0.02790 1.99639 D1 0.03055 0.00006 0.00000 -0.01252 -0.01252 0.01803 D2 -3.11259 0.00010 0.00000 -0.00892 -0.00894 -3.12153 D3 -0.01822 -0.00007 0.00000 0.00260 0.00257 -0.01565 D4 -2.69278 0.00008 0.00000 -0.01173 -0.01178 -2.70456 D5 3.12534 -0.00012 0.00000 -0.00196 -0.00196 3.12337 D6 0.45077 0.00003 0.00000 -0.01629 -0.01631 0.43446 D7 -1.53867 -0.00032 0.00000 0.01667 0.01664 -1.52203 D8 2.06995 -0.00017 0.00000 0.00234 0.00229 2.07225 D9 0.04696 0.00019 0.00000 -0.02452 -0.02452 0.02244 D10 2.40198 0.00015 0.00000 -0.02284 -0.02289 2.37909 D11 -0.03114 -0.00002 0.00000 0.01746 0.01747 -0.01368 D12 3.10295 0.00011 0.00000 0.02381 0.02386 3.12681 D13 1.09193 -0.00030 0.00000 0.01881 0.01863 1.11057 D14 -2.05716 -0.00016 0.00000 0.02515 0.02503 -2.03213 D15 -0.33362 -0.00002 0.00000 -0.02524 -0.02525 -0.35887 D16 0.01971 -0.00002 0.00000 -0.01579 -0.01583 0.00387 D17 2.68622 -0.00013 0.00000 -0.04125 -0.04118 2.64504 D18 -3.11238 -0.00019 0.00000 -0.02386 -0.02394 -3.13632 D19 -0.44587 -0.00030 0.00000 -0.04931 -0.04929 -0.49516 D20 -0.00088 0.00005 0.00000 0.00783 0.00785 0.00697 D21 2.64266 -0.00016 0.00000 0.02497 0.02500 2.66766 D22 -2.63417 0.00043 0.00000 0.03714 0.03713 -2.59705 D23 0.00936 0.00021 0.00000 0.05428 0.05428 0.06364 D24 2.29553 -0.00018 0.00000 0.01470 0.01459 2.31012 D25 -1.41724 -0.00038 0.00000 -0.01544 -0.01537 -1.43261 D26 -1.74797 0.00008 0.00000 0.00054 0.00063 -1.74734 D27 -1.38446 0.00009 0.00000 0.00413 0.00411 -1.38036 D28 1.95248 0.00047 0.00000 -0.01644 -0.01643 1.93605 D29 2.31598 0.00048 0.00000 -0.01286 -0.01295 2.30303 D30 -1.04691 0.00043 0.00000 0.00215 0.00222 -1.04469 D31 0.95820 -0.00038 0.00000 -0.01170 -0.01172 0.94648 D32 3.09246 0.00005 0.00000 -0.00941 -0.00939 3.08307 D33 0.17520 0.00020 0.00000 -0.02102 -0.02091 0.15429 D34 -1.94729 0.00019 0.00000 -0.01094 -0.01090 -1.95819 D35 -1.23056 0.00047 0.00000 -0.00607 -0.00605 -1.23661 D36 0.93055 0.00010 0.00000 -0.00724 -0.00722 0.92333 D37 2.96069 -0.00036 0.00000 -0.03260 -0.03256 2.92814 D38 0.57766 0.00033 0.00000 -0.03256 -0.03254 0.54512 D39 2.73878 -0.00004 0.00000 -0.03373 -0.03372 2.70506 D40 -1.51427 -0.00049 0.00000 -0.05909 -0.05905 -1.57332 D41 -2.96079 0.00035 0.00000 -0.00922 -0.00919 -2.96998 D42 -0.79967 -0.00002 0.00000 -0.01038 -0.01036 -0.81004 D43 1.23047 -0.00047 0.00000 -0.03575 -0.03570 1.19477 D44 1.63064 0.00002 0.00000 -0.01021 -0.01020 1.62044 D45 -1.34142 0.00006 0.00000 -0.00784 -0.00785 -1.34926 D46 -0.60054 -0.00022 0.00000 0.00605 0.00613 -0.59441 D47 2.71059 -0.00018 0.00000 0.00842 0.00849 2.71907 D48 2.95635 -0.00018 0.00000 -0.01735 -0.01735 2.93900 D49 -0.01571 -0.00014 0.00000 -0.01497 -0.01500 -0.03070 D50 -0.00404 0.00019 0.00000 0.04499 0.04503 0.04099 D51 2.16026 0.00021 0.00000 0.04758 0.04754 2.20780 D52 -2.08890 -0.00025 0.00000 0.03761 0.03761 -2.05129 D53 -2.16412 0.00001 0.00000 0.04351 0.04362 -2.12050 D54 0.00018 0.00003 0.00000 0.04610 0.04613 0.04631 D55 2.03421 -0.00043 0.00000 0.03613 0.03620 2.07041 D56 2.07639 0.00052 0.00000 0.06371 0.06383 2.14022 D57 -2.04249 0.00054 0.00000 0.06631 0.06634 -1.97615 D58 -0.00847 0.00007 0.00000 0.05633 0.05641 0.04795 D59 -0.72580 -0.00008 0.00000 0.01423 0.01435 -0.71145 D60 -1.29955 0.00000 0.00000 0.01043 0.01056 -1.28899 D61 1.46962 0.00021 0.00000 0.01557 0.01550 1.48511 D62 0.89586 0.00029 0.00000 0.01177 0.01171 0.90757 D63 -2.75717 0.00032 0.00000 0.02175 0.02181 -2.73536 D64 2.95226 0.00040 0.00000 0.01795 0.01803 2.97029 D65 -0.57135 -0.00045 0.00000 -0.03715 -0.03712 -0.60847 D66 2.96278 -0.00033 0.00000 -0.02124 -0.02127 2.94151 D67 -2.73225 -0.00040 0.00000 -0.04273 -0.04264 -2.77489 D68 0.80188 -0.00028 0.00000 -0.02682 -0.02679 0.77509 D69 1.53297 -0.00013 0.00000 -0.03308 -0.03304 1.49992 D70 -1.21609 -0.00002 0.00000 -0.01717 -0.01719 -1.23329 D71 2.22981 -0.00005 0.00000 0.02051 0.02040 2.25021 D72 0.60179 -0.00006 0.00000 0.00721 0.00712 0.60891 D73 -2.70652 -0.00014 0.00000 0.00466 0.00453 -2.70199 D74 -1.32256 -0.00011 0.00000 0.00458 0.00458 -1.31798 D75 -2.95058 -0.00011 0.00000 -0.00871 -0.00870 -2.95928 D76 0.02430 -0.00019 0.00000 -0.01126 -0.01129 0.01301 D77 -1.20031 0.00024 0.00000 0.00725 0.00734 -1.19296 D78 1.77252 0.00016 0.00000 0.00469 0.00480 1.77732 D79 -0.00104 -0.00006 0.00000 0.00457 0.00449 0.00345 D80 2.97178 -0.00014 0.00000 0.00201 0.00195 2.97373 D81 -2.97626 0.00002 0.00000 0.00670 0.00666 -2.96961 D82 -0.00344 -0.00006 0.00000 0.00414 0.00411 0.00068 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.073589 0.001800 NO RMS Displacement 0.019166 0.001200 NO Predicted change in Energy=-1.638421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612589 -1.738333 0.139384 2 8 0 -2.245500 -1.232049 1.293898 3 6 0 -2.590702 0.110624 1.044916 4 6 0 -2.141137 0.484561 -0.325583 5 6 0 -1.530835 -0.659686 -0.881285 6 1 0 -2.676840 1.255137 -0.883201 7 1 0 -1.465462 -0.896617 -1.945862 8 8 0 -3.166671 0.693540 1.949518 9 8 0 -1.268000 -2.908444 0.186122 10 6 0 0.625871 -0.319536 -0.838133 11 6 0 0.819978 -0.142065 0.626844 12 6 0 0.167442 1.112674 1.178295 13 6 0 -0.586642 1.892538 0.155781 14 6 0 -0.109326 1.940690 -1.155525 15 6 0 0.518330 0.797869 -1.665707 16 1 0 -0.504919 0.852153 2.040837 17 1 0 0.441543 -1.044281 1.178228 18 1 0 1.929145 -0.106058 0.820976 19 1 0 0.935316 -1.295115 -1.248393 20 1 0 -1.234331 2.696134 0.542731 21 1 0 -0.359551 2.781846 -1.817176 22 1 0 0.767893 0.730951 -2.734402 23 1 0 0.964587 1.788436 1.598761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410603 0.000000 3 C 2.279327 1.408519 0.000000 4 C 2.331698 2.362279 1.490035 0.000000 5 C 1.487256 2.360035 2.329581 1.410877 0.000000 6 H 3.337540 3.333453 2.243873 1.091652 2.231564 7 H 2.253526 3.349181 3.350440 2.233717 1.092581 8 O 3.406723 2.232999 1.220589 2.504292 3.538450 9 O 1.220691 2.234496 3.406147 3.540719 2.503069 10 C 2.824753 3.690935 3.751966 2.926706 2.183791 11 C 2.950097 3.321171 3.445485 3.173007 2.840547 12 C 3.517967 3.366508 2.937559 2.825900 3.204259 13 C 3.773070 3.716202 2.825249 2.151874 2.912190 14 C 4.179929 4.541936 3.787916 2.633889 2.976214 15 C 3.772465 4.529744 4.181610 2.994471 2.634172 16 H 3.398981 2.816280 2.427388 2.900392 3.446296 17 H 2.404239 2.696077 3.247474 3.356939 2.877461 18 H 3.958885 4.349617 4.530575 4.269733 3.895594 19 H 2.934994 4.072445 4.434881 3.671973 2.573021 20 H 4.468810 4.125207 2.962565 2.543093 3.657494 21 H 5.082347 5.417281 4.506110 3.267478 3.753923 22 H 4.474674 5.400102 5.093938 3.784913 3.263749 23 H 4.605401 4.418249 3.970123 3.879266 4.286147 6 7 8 9 10 6 H 0.000000 7 H 2.688258 0.000000 8 O 2.929100 4.538358 0.000000 9 O 4.523681 2.937991 4.437207 0.000000 10 C 3.659169 2.435930 4.814633 3.367238 0.000000 11 C 4.057110 3.522981 4.282647 3.493815 1.488399 12 C 3.515679 4.057583 3.447719 4.383411 2.515426 13 C 2.419647 3.601196 3.363278 4.849185 2.711332 14 C 2.671380 3.242537 4.532553 5.163007 2.397889 15 C 3.321223 2.623967 5.163329 4.511873 1.394646 16 H 3.664646 4.458094 2.668036 4.261965 3.307569 17 H 4.388750 3.663115 4.078494 2.716968 2.150569 18 H 5.096289 4.450138 5.280179 4.298621 2.120552 19 H 4.436758 2.531600 5.568454 3.084682 1.102644 20 H 2.488089 4.376571 3.118232 5.616013 3.802815 21 H 2.927964 3.843266 5.140907 6.100646 3.398257 22 H 3.945617 2.873786 6.117295 5.091121 2.172447 23 H 4.438979 5.067445 4.288253 5.388940 3.239865 11 12 13 14 15 11 C 0.000000 12 C 1.517983 0.000000 13 C 2.517953 1.490760 0.000000 14 C 2.894532 2.491772 1.396307 0.000000 15 C 2.496048 2.882806 2.395221 1.400099 0.000000 16 H 2.177888 1.124242 2.154650 3.399727 3.845576 17 H 1.123046 2.174301 3.275281 3.828827 3.389303 18 H 1.126603 2.171769 3.281166 3.500156 2.998511 19 H 2.204391 3.503697 3.801209 3.401519 2.174537 20 H 3.504658 2.208224 1.102269 2.172650 3.398886 21 H 3.989208 3.469395 2.176005 1.099062 2.174807 22 H 3.473160 3.976864 3.396646 2.173898 1.099485 23 H 2.166187 1.126448 2.121165 2.960163 3.440511 16 17 18 19 20 16 H 0.000000 17 H 2.288306 0.000000 18 H 2.886329 1.794673 0.000000 19 H 4.183787 2.489020 2.585312 0.000000 20 H 2.485283 4.147663 4.235242 4.883192 0.000000 21 H 4.316146 4.924779 4.531883 4.315299 2.518283 22 H 4.943445 4.308901 3.832727 2.518173 4.313982 23 H 1.797639 2.911135 2.263719 4.197074 2.602759 21 22 23 21 H 0.000000 22 H 2.513683 0.000000 23 H 3.795896 4.464668 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 -1.439761 -1.131308 -0.237327 2 8 0 -2.075988 0.019459 0.273312 3 6 0 -1.407706 1.147791 -0.240684 4 6 0 -0.281126 0.696571 -1.105220 5 6 0 -0.299646 -0.714158 -1.096426 6 1 0 0.055681 1.324110 -1.932540 7 1 0 0.071755 -1.363802 -1.892515 8 8 0 -1.850472 2.234019 0.096812 9 8 0 -1.917831 -2.202675 0.099878 10 6 0 1.343163 -1.367864 0.185287 11 6 0 0.936755 -0.717531 1.460917 12 6 0 0.993781 0.798675 1.414681 13 6 0 1.392100 1.341152 0.084484 14 6 0 2.319126 0.640182 -0.689426 15 6 0 2.293233 -0.758579 -0.633967 16 1 0 0.006104 1.232939 1.730637 17 1 0 -0.094257 -1.053049 1.753618 18 1 0 1.624161 -1.095682 2.269441 19 1 0 1.156650 -2.452600 0.119081 20 1 0 1.258165 2.426472 -0.053866 21 1 0 2.936623 1.157298 -1.437240 22 1 0 2.891600 -1.354038 -1.338418 23 1 0 1.748331 1.162346 2.167863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8817695 0.6760755 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 470.6312751637 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003951 -0.001558 0.005294 Ang= 0.78 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) = -0.502902260557E-01 A.U. after 14 cycles NFock= 13 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 -0.000110994 0.000031169 -0.000380443 2 8 0.000330493 -0.000417421 -0.000487828 3 6 -0.000063773 0.000426244 0.000036311 4 6 -0.000315840 -0.000972749 0.000974344 5 6 0.001683794 0.000106248 0.000264139 6 1 0.000163660 0.001190873 -0.000621191 7 1 -0.000298870 -0.000590319 0.000513134 8 8 -0.000129481 0.000057821 -0.000044686 9 8 -0.000045712 0.000372083 0.000024986 10 6 -0.001249655 0.000486759 -0.001305480 11 6 0.001203382 -0.002043450 -0.000260124 12 6 -0.000949660 0.002431299 0.001609101 13 6 0.000548873 -0.000048033 -0.000808039 14 6 0.001775166 -0.004148711 -0.000690467 15 6 -0.001813680 0.002835228 0.001381627 16 1 -0.000226764 -0.000250385 -0.000172408 17 1 -0.000373470 -0.000997695 0.000562381 18 1 -0.000131371 0.000695302 -0.000376192 19 1 -0.000052937 0.000428528 -0.000185523 20 1 0.000066679 -0.000060193 0.000204270 21 1 0.000080352 -0.000076690 0.000007203 22 1 0.000023902 0.000161189 0.000092789 23 1 -0.000114093 0.000382902 -0.000337903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148711 RMS 0.000970076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003819770 RMS 0.000445453 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 20 21 22 23 25 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 --- -0.08227 0.00099 0.00494 0.00934 0.01077 Eigenvalues --- 0.01211 0.01438 0.01560 0.01716 0.01925 Eigenvalues --- 0.01998 0.02453 0.02549 0.03011 0.03297 Eigenvalues --- 0.03491 0.03728 0.04035 0.04348 0.04782 Eigenvalues --- 0.05284 0.05468 0.05924 0.05964 0.06770 Eigenvalues --- 0.07368 0.07936 0.08159 0.08508 0.09927 Eigenvalues --- 0.10721 0.10950 0.12748 0.13081 0.13187 Eigenvalues --- 0.13780 0.15161 0.16223 0.20155 0.24723 Eigenvalues --- 0.26430 0.28692 0.28846 0.30036 0.30639 Eigenvalues --- 0.31135 0.32643 0.33242 0.33629 0.34617 Eigenvalues --- 0.35195 0.35698 0.36465 0.37680 0.40196 Eigenvalues --- 0.41463 0.43950 0.47545 0.67185 0.70723 Eigenvalues --- 0.75637 1.19225 1.20621 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D8 1 0.23922 -0.20868 0.20468 -0.19195 -0.18852 D17 D21 D4 D24 D39 1 0.18836 0.17826 -0.17584 -0.17185 -0.16999 RFO step: Lambda0=1.712746187D-05 Lambda=-2.45427149D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857131 RMS(Int)= 0.00021160 Iteration 2 RMS(Cart)= 0.00024869 RMS(Int)= 0.00006714 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 -0.00010 0.00000 -0.00188 -0.00189 2.66377 R2 2.81051 -0.00053 0.00000 0.00064 0.00066 2.81116 R3 2.30677 -0.00037 0.00000 -0.00021 -0.00021 2.30656 R4 4.54335 -0.00002 0.00000 0.00997 0.01003 4.55339 R5 2.66172 0.00049 0.00000 0.00224 0.00219 2.66390 R6 5.09485 -0.00025 0.00000 0.07480 0.07472 5.16957 R7 2.81576 -0.00018 0.00000 -0.00302 -0.00300 2.81276 R8 2.30658 0.00006 0.00000 -0.00011 -0.00011 2.30647 R9 2.66617 -0.00004 0.00000 -0.00122 -0.00114 2.66504 R10 2.06292 0.00089 0.00000 0.00334 0.00335 2.06627 R11 2.06468 -0.00015 0.00000 0.00005 0.00008 2.06476 R12 5.04818 -0.00020 0.00000 -0.03400 -0.03402 5.01416 R13 4.60324 -0.00043 0.00000 -0.02418 -0.02425 4.57899 R14 4.78403 -0.00047 0.00000 -0.05167 -0.05162 4.73241 R15 2.81267 0.00058 0.00000 0.00275 0.00273 2.81539 R16 2.63550 -0.00048 0.00000 -0.00051 -0.00049 2.63501 R17 2.08369 -0.00009 0.00000 -0.00077 -0.00073 2.08297 R18 2.86857 0.00211 0.00000 0.00718 0.00716 2.87573 R19 2.12225 0.00089 0.00000 0.00196 0.00196 2.12421 R20 2.12897 -0.00017 0.00000 -0.00077 -0.00077 2.12820 R21 2.81713 -0.00054 0.00000 -0.00166 -0.00167 2.81546 R22 2.12451 0.00006 0.00000 -0.00064 -0.00064 2.12387 R23 2.12868 0.00002 0.00000 -0.00046 -0.00046 2.12822 R24 2.63864 -0.00036 0.00000 -0.00299 -0.00299 2.63565 R25 2.08299 -0.00001 0.00000 -0.00001 -0.00001 2.08298 R26 2.64580 -0.00382 0.00000 -0.00727 -0.00727 2.63853 R27 2.07693 -0.00008 0.00000 0.00081 0.00081 2.07774 R28 2.07773 -0.00009 0.00000 0.00009 0.00009 2.07782 A1 1.90291 -0.00008 0.00000 0.00039 0.00037 1.90328 A2 2.02569 0.00007 0.00000 0.00030 0.00033 2.02602 A3 2.35458 0.00001 0.00000 -0.00068 -0.00070 2.35388 A4 1.61101 0.00016 0.00000 0.00463 0.00452 1.61553 A5 1.58979 -0.00001 0.00000 -0.02629 -0.02631 1.56348 A6 1.88328 0.00009 0.00000 0.00020 0.00023 1.88351 A7 1.74192 0.00010 0.00000 0.01658 0.01638 1.75830 A8 1.90484 -0.00027 0.00000 -0.00151 -0.00149 1.90335 A9 2.02627 0.00022 0.00000 -0.00008 -0.00009 2.02618 A10 2.35207 0.00004 0.00000 0.00159 0.00158 2.35365 A11 1.86424 0.00003 0.00000 0.00239 0.00234 1.86659 A12 2.09314 0.00028 0.00000 0.00719 0.00700 2.10013 A13 2.19391 -0.00026 0.00000 0.00416 0.00405 2.19796 A14 1.86933 0.00024 0.00000 -0.00143 -0.00143 1.86790 A15 2.11145 -0.00020 0.00000 -0.00844 -0.00841 2.10304 A16 2.19633 -0.00016 0.00000 0.00444 0.00437 2.20069 A17 1.33005 -0.00016 0.00000 0.01812 0.01786 1.34791 A18 1.11175 -0.00014 0.00000 -0.00103 -0.00119 1.11056 A19 1.39228 -0.00002 0.00000 0.00990 0.00978 1.40206 A20 2.19913 -0.00003 0.00000 0.00361 0.00343 2.20257 A21 1.42404 0.00028 0.00000 0.01906 0.01908 1.44311 A22 2.09275 -0.00017 0.00000 -0.00256 -0.00263 2.09013 A23 2.02096 0.00011 0.00000 0.00086 0.00089 2.02185 A24 2.10568 -0.00003 0.00000 -0.00184 -0.00185 2.10383 A25 1.98238 -0.00045 0.00000 -0.00108 -0.00118 1.98120 A26 1.92145 0.00000 0.00000 0.00497 0.00491 1.92636 A27 1.87739 0.00007 0.00000 -0.00469 -0.00468 1.87271 A28 1.91860 0.00044 0.00000 0.00118 0.00126 1.91986 A29 1.91155 -0.00021 0.00000 -0.00723 -0.00724 1.90431 A30 1.84713 0.00018 0.00000 0.00721 0.00723 1.85436 A31 1.98306 -0.00083 0.00000 -0.00194 -0.00209 1.98097 A32 1.92224 0.00027 0.00000 -0.00198 -0.00192 1.92032 A33 1.90421 0.00034 0.00000 0.00047 0.00049 1.90470 A34 1.92297 0.00038 0.00000 0.00218 0.00219 1.92516 A35 1.87565 -0.00018 0.00000 -0.00442 -0.00435 1.87131 A36 1.85028 0.00008 0.00000 0.00622 0.00620 1.85648 A37 2.08205 0.00016 0.00000 0.00521 0.00516 2.08721 A38 2.02398 -0.00047 0.00000 -0.00205 -0.00208 2.02189 A39 2.10064 0.00029 0.00000 0.00273 0.00270 2.10334 A40 1.12283 -0.00018 0.00000 0.01400 0.01405 1.13688 A41 1.83231 0.00046 0.00000 -0.01094 -0.01111 1.82119 A42 1.60976 -0.00019 0.00000 -0.00388 -0.00382 1.60595 A43 2.05704 0.00085 0.00000 0.00393 0.00392 2.06096 A44 2.11056 -0.00037 0.00000 -0.00274 -0.00272 2.10783 A45 2.10296 -0.00049 0.00000 -0.00136 -0.00137 2.10159 A46 2.06272 0.00045 0.00000 -0.00086 -0.00089 2.06183 A47 2.10657 -0.00009 0.00000 0.00097 0.00099 2.10756 A48 2.10089 -0.00035 0.00000 0.00020 0.00021 2.10111 A49 1.88354 -0.00036 0.00000 -0.01723 -0.01750 1.86604 A50 1.99639 -0.00039 0.00000 -0.03164 -0.03158 1.96480 D1 0.01803 -0.00006 0.00000 -0.00157 -0.00159 0.01644 D2 -3.12153 0.00003 0.00000 -0.00244 -0.00247 -3.12400 D3 -0.01565 0.00005 0.00000 0.00491 0.00492 -0.01072 D4 -2.70456 0.00032 0.00000 0.01408 0.01402 -2.69054 D5 3.12337 -0.00007 0.00000 0.00602 0.00604 3.12941 D6 0.43446 0.00020 0.00000 0.01519 0.01513 0.44959 D7 -1.52203 0.00008 0.00000 -0.02666 -0.02673 -1.54875 D8 2.07225 0.00035 0.00000 -0.01749 -0.01763 2.05461 D9 0.02244 0.00007 0.00000 0.03222 0.03212 0.05456 D10 2.37909 0.00009 0.00000 0.02985 0.02991 2.40900 D11 -0.01368 0.00004 0.00000 -0.00220 -0.00218 -0.01585 D12 3.12681 -0.00005 0.00000 -0.00332 -0.00325 3.12356 D13 1.11057 0.00015 0.00000 -0.01887 -0.01898 1.09158 D14 -2.03213 0.00006 0.00000 -0.01999 -0.02006 -2.05219 D15 -0.35887 -0.00012 0.00000 0.02232 0.02232 -0.33656 D16 0.00387 -0.00001 0.00000 0.00527 0.00527 0.00914 D17 2.64504 -0.00004 0.00000 0.03005 0.03015 2.67519 D18 -3.13632 0.00011 0.00000 0.00669 0.00663 -3.12969 D19 -0.49516 0.00008 0.00000 0.03147 0.03152 -0.46364 D20 0.00697 -0.00002 0.00000 -0.00603 -0.00604 0.00094 D21 2.66766 -0.00031 0.00000 -0.02018 -0.02018 2.64747 D22 -2.59705 -0.00020 0.00000 -0.03372 -0.03377 -2.63081 D23 0.06364 -0.00050 0.00000 -0.04788 -0.04791 0.01573 D24 2.31012 0.00041 0.00000 -0.01837 -0.01840 2.29172 D25 -1.43261 0.00051 0.00000 0.01115 0.01127 -1.42134 D26 -1.74734 -0.00037 0.00000 -0.00627 -0.00618 -1.75352 D27 -1.38036 -0.00043 0.00000 -0.01062 -0.01072 -1.39108 D28 1.93605 -0.00015 0.00000 0.00728 0.00732 1.94337 D29 2.30303 -0.00021 0.00000 0.00293 0.00278 2.30581 D30 -1.04469 -0.00043 0.00000 0.00731 0.00740 -1.03729 D31 0.94648 0.00031 0.00000 0.01724 0.01722 0.96370 D32 3.08307 -0.00017 0.00000 0.01211 0.01218 3.09525 D33 0.15429 0.00021 0.00000 0.03474 0.03486 0.18914 D34 -1.95819 0.00022 0.00000 0.02255 0.02253 -1.93566 D35 -1.23661 -0.00037 0.00000 -0.00706 -0.00703 -1.24364 D36 0.92333 -0.00012 0.00000 -0.00247 -0.00244 0.92090 D37 2.92814 0.00013 0.00000 0.00607 0.00609 2.93423 D38 0.54512 -0.00014 0.00000 0.02090 0.02091 0.56604 D39 2.70506 0.00011 0.00000 0.02549 0.02550 2.73057 D40 -1.57332 0.00037 0.00000 0.03403 0.03403 -1.53929 D41 -2.96998 -0.00040 0.00000 0.01060 0.01063 -2.95934 D42 -0.81004 -0.00015 0.00000 0.01519 0.01522 -0.79481 D43 1.19477 0.00011 0.00000 0.02373 0.02375 1.21852 D44 1.62044 0.00005 0.00000 0.01170 0.01161 1.63205 D45 -1.34926 -0.00004 0.00000 0.00962 0.00955 -1.33971 D46 -0.59441 -0.00004 0.00000 -0.00352 -0.00350 -0.59791 D47 2.71907 -0.00013 0.00000 -0.00561 -0.00557 2.71351 D48 2.93900 0.00021 0.00000 0.00672 0.00669 2.94569 D49 -0.03070 0.00012 0.00000 0.00463 0.00463 -0.02608 D50 0.04099 -0.00014 0.00000 -0.02974 -0.02972 0.01126 D51 2.20780 -0.00005 0.00000 -0.02984 -0.02987 2.17793 D52 -2.05129 0.00039 0.00000 -0.02319 -0.02320 -2.07449 D53 -2.12050 -0.00016 0.00000 -0.03639 -0.03629 -2.15679 D54 0.04631 -0.00007 0.00000 -0.03649 -0.03644 0.00987 D55 2.07041 0.00038 0.00000 -0.02984 -0.02977 2.04064 D56 2.14022 -0.00051 0.00000 -0.04160 -0.04156 2.09866 D57 -1.97615 -0.00041 0.00000 -0.04170 -0.04171 -2.01786 D58 0.04795 0.00003 0.00000 -0.03506 -0.03503 0.01291 D59 -0.71145 0.00008 0.00000 -0.01912 -0.01907 -0.73052 D60 -1.28899 0.00016 0.00000 -0.00767 -0.00756 -1.29655 D61 1.48511 -0.00018 0.00000 -0.01611 -0.01615 1.46896 D62 0.90757 -0.00010 0.00000 -0.00467 -0.00465 0.90293 D63 -2.73536 -0.00010 0.00000 -0.01999 -0.01999 -2.75535 D64 2.97029 -0.00003 0.00000 -0.00854 -0.00848 2.96181 D65 -0.60847 0.00029 0.00000 0.02450 0.02451 -0.58396 D66 2.94151 0.00030 0.00000 0.00900 0.00898 2.95049 D67 -2.77489 0.00026 0.00000 0.02685 0.02689 -2.74800 D68 0.77509 0.00027 0.00000 0.01135 0.01137 0.78645 D69 1.49992 0.00007 0.00000 0.02079 0.02081 1.52074 D70 -1.23329 0.00008 0.00000 0.00529 0.00529 -1.22800 D71 2.25021 0.00046 0.00000 -0.01310 -0.01320 2.23701 D72 0.60891 0.00037 0.00000 -0.00500 -0.00503 0.60388 D73 -2.70199 0.00032 0.00000 -0.00623 -0.00630 -2.70829 D74 -1.31798 0.00027 0.00000 0.00200 0.00197 -1.31601 D75 -2.95928 0.00018 0.00000 0.01010 0.01014 -2.94914 D76 0.01301 0.00012 0.00000 0.00887 0.00887 0.02187 D77 -1.19296 -0.00012 0.00000 -0.01469 -0.01464 -1.20761 D78 1.77732 -0.00001 0.00000 -0.01254 -0.01251 1.76481 D79 0.00345 -0.00005 0.00000 -0.00357 -0.00360 -0.00015 D80 2.97373 0.00006 0.00000 -0.00141 -0.00147 2.97227 D81 -2.96961 0.00000 0.00000 -0.00220 -0.00219 -2.97180 D82 0.00068 0.00011 0.00000 -0.00005 -0.00006 0.00062 Item Value Threshold Converged? Maximum Force 0.003820 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.077647 0.001800 NO RMS Displacement 0.018577 0.001200 NO Predicted change in Energy=-1.197875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607036 -1.731289 0.161232 2 8 0 -2.253750 -1.214898 1.302322 3 6 0 -2.606822 0.122913 1.032523 4 6 0 -2.144506 0.480903 -0.336267 5 6 0 -1.525440 -0.666358 -0.874252 6 1 0 -2.657997 1.259936 -0.906359 7 1 0 -1.462134 -0.926649 -1.933528 8 8 0 -3.198387 0.711982 1.922884 9 8 0 -1.251881 -2.897189 0.227211 10 6 0 0.617466 -0.319006 -0.848428 11 6 0 0.828251 -0.147659 0.616440 12 6 0 0.164275 1.098584 1.183719 13 6 0 -0.577915 1.892516 0.164621 14 6 0 -0.105434 1.943382 -1.146653 15 6 0 0.510216 0.803861 -1.668170 16 1 0 -0.517336 0.819049 2.032498 17 1 0 0.474282 -1.058552 1.171907 18 1 0 1.939250 -0.084843 0.789803 19 1 0 0.924282 -1.291213 -1.267535 20 1 0 -1.225622 2.693177 0.557566 21 1 0 -0.353837 2.790883 -1.801572 22 1 0 0.752975 0.743596 -2.738875 23 1 0 0.954703 1.771841 1.619940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409606 0.000000 3 C 2.279646 1.409677 0.000000 4 C 2.330272 2.360646 1.488449 0.000000 5 C 1.487602 2.359832 2.329835 1.410276 0.000000 6 H 3.345399 3.341631 2.248267 1.093422 2.234799 7 H 2.248658 3.343722 3.348037 2.235638 1.092623 8 O 3.406668 2.233897 1.220529 2.503562 3.538720 9 O 1.220578 2.233766 3.406672 3.539179 2.502930 10 C 2.821765 3.697598 3.758896 2.920728 2.171029 11 C 2.940360 3.332891 3.470744 3.184341 2.833915 12 C 3.491590 3.348598 2.941729 2.832377 3.194590 13 C 3.767102 3.709287 2.828642 2.167430 2.919743 14 C 4.179542 4.537342 3.784159 2.636927 2.983515 15 C 3.775771 4.531967 4.180115 2.987611 2.633581 16 H 3.345640 2.772225 2.418782 2.893626 3.416417 17 H 2.409548 2.735619 3.302801 3.391543 2.887815 18 H 3.960054 4.372751 4.557285 4.273777 3.887328 19 H 2.939832 4.087772 4.445078 3.664030 2.558565 20 H 4.458526 4.109107 2.956274 2.556843 3.664215 21 H 5.086565 5.412034 4.497344 3.269499 3.766310 22 H 4.483896 5.404385 5.088903 3.773186 3.264348 23 H 4.578455 4.394959 3.968436 3.885662 4.279827 6 7 8 9 10 6 H 0.000000 7 H 2.695611 0.000000 8 O 2.932045 4.535592 0.000000 9 O 4.532531 2.931898 4.437376 0.000000 10 C 3.636629 2.423099 4.827404 3.361321 0.000000 11 C 4.056374 3.514972 4.319674 3.469634 1.489842 12 C 3.515634 4.057586 3.464580 4.345872 2.518842 13 C 2.423613 3.623777 3.369276 4.837295 2.710356 14 C 2.653378 3.270609 4.528218 5.160714 2.393726 15 C 3.290279 2.637280 5.163123 4.516107 1.394385 16 H 3.662471 4.435027 2.685426 4.196313 3.298890 17 H 4.416532 3.662081 4.145751 2.693079 2.156196 18 H 5.081346 4.437858 5.321100 4.290585 2.117958 19 H 4.412656 2.504284 5.584618 3.090163 1.102258 20 H 2.499791 4.400526 3.111435 5.600180 3.800926 21 H 2.907638 3.881466 5.126876 6.105457 3.394603 22 H 3.906335 2.888773 6.111158 5.106117 2.172850 23 H 4.437999 5.074454 4.296886 5.348696 3.252416 11 12 13 14 15 11 C 0.000000 12 C 1.521772 0.000000 13 C 2.518681 1.489878 0.000000 14 C 2.890107 2.493404 1.394727 0.000000 15 C 2.495191 2.887873 2.393391 1.396250 0.000000 16 H 2.179529 1.123903 2.155218 3.397173 3.840708 17 H 1.124083 2.179330 3.290979 3.837108 3.396456 18 H 1.126197 2.169379 3.261429 3.470489 2.978852 19 H 2.205969 3.506763 3.800499 3.396694 2.172853 20 H 3.506025 2.206039 1.102266 2.172873 3.396550 21 H 3.984865 3.470487 2.173290 1.099492 2.170863 22 H 3.472484 3.982378 3.394344 2.170604 1.099533 23 H 2.169673 1.126206 2.116939 2.967719 3.456331 16 17 18 19 20 16 H 0.000000 17 H 2.291137 0.000000 18 H 2.897607 1.800068 0.000000 19 H 4.173929 2.491487 2.591935 0.000000 20 H 2.487860 4.164440 4.217552 4.881439 0.000000 21 H 4.314505 4.934117 4.499253 4.310718 2.516960 22 H 4.938156 4.315046 3.813807 2.516870 4.310712 23 H 1.801364 2.905626 2.259587 4.209600 2.594478 21 22 23 21 H 0.000000 22 H 2.508975 0.000000 23 H 3.802298 4.482996 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 -1.426681 -1.137689 -0.238591 2 8 0 -2.075137 0.004334 0.273537 3 6 0 -1.420096 1.141947 -0.240223 4 6 0 -0.289054 0.703322 -1.102680 5 6 0 -0.293308 -0.706945 -1.100499 6 1 0 0.065505 1.342674 -1.915753 7 1 0 0.069110 -1.352908 -1.903748 8 8 0 -1.877416 2.222388 0.096224 9 8 0 -1.890059 -2.214968 0.099883 10 6 0 1.359911 -1.358251 0.146913 11 6 0 0.952967 -0.749339 1.444315 12 6 0 0.970993 0.772284 1.433042 13 6 0 1.377375 1.351936 0.122091 14 6 0 2.311599 0.681651 -0.667344 15 6 0 2.302195 -0.714507 -0.654340 16 1 0 -0.033402 1.171384 1.741372 17 1 0 -0.063894 -1.119539 1.748468 18 1 0 1.671017 -1.120753 2.228392 19 1 0 1.191275 -2.443348 0.051533 20 1 0 1.225327 2.437786 0.008954 21 1 0 2.924542 1.227323 -1.399072 22 1 0 2.908287 -1.281490 -1.375558 23 1 0 1.707717 1.138384 2.202164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202436 0.8821331 0.6762119 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 470.6671626578 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006618 0.000163 -0.005200 Ang= -0.96 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) = -0.504107051614E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 -0.000124977 -0.000211768 0.000101940 2 8 -0.000094016 0.000097357 0.000067715 3 6 -0.000041447 -0.000069058 -0.000020638 4 6 -0.000287387 0.000441999 -0.000259696 5 6 0.000592067 0.000125454 -0.000128221 6 1 0.000384217 -0.000293478 0.000254536 7 1 -0.000334461 -0.000004114 0.000088945 8 8 -0.000008786 0.000012196 -0.000013909 9 8 -0.000013697 -0.000053928 -0.000044842 10 6 -0.000407586 -0.000367616 0.000265147 11 6 0.000402664 0.000049022 -0.000090443 12 6 -0.000033081 0.000235343 -0.000035438 13 6 -0.000235255 -0.000087961 0.000134203 14 6 -0.000357175 0.000190385 0.000018534 15 6 0.000251103 -0.000106566 -0.000237679 16 1 -0.000025479 0.000058282 -0.000000524 17 1 0.000028499 -0.000035455 -0.000184170 18 1 0.000050316 -0.000049358 -0.000010629 19 1 0.000152918 0.000069565 -0.000051550 20 1 0.000035784 0.000025254 -0.000051611 21 1 0.000037251 0.000017211 0.000020432 22 1 0.000062133 -0.000012381 0.000009889 23 1 -0.000033604 -0.000030387 0.000168009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592067 RMS 0.000184466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418952 RMS 0.000068853 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 21 22 23 24 25 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 --- -0.08229 0.00067 0.00613 0.00878 0.01078 Eigenvalues --- 0.01209 0.01415 0.01554 0.01717 0.01921 Eigenvalues --- 0.02010 0.02442 0.02565 0.03016 0.03304 Eigenvalues --- 0.03514 0.03745 0.04040 0.04339 0.04800 Eigenvalues --- 0.05292 0.05457 0.05928 0.05974 0.06777 Eigenvalues --- 0.07380 0.07947 0.08133 0.08525 0.09915 Eigenvalues --- 0.10750 0.10987 0.12751 0.13081 0.13203 Eigenvalues --- 0.13791 0.15147 0.16211 0.20102 0.24682 Eigenvalues --- 0.26502 0.28632 0.28840 0.30038 0.30639 Eigenvalues --- 0.31098 0.32642 0.33233 0.33696 0.34605 Eigenvalues --- 0.35208 0.35692 0.36466 0.37716 0.40228 Eigenvalues --- 0.41422 0.43962 0.47569 0.67187 0.70699 Eigenvalues --- 0.75662 1.19223 1.20614 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24259 0.20974 -0.20885 0.19350 -0.19101 D8 D21 D4 D39 D24 1 0.18121 -0.17848 0.17538 0.17156 0.17052 RFO step: Lambda0=9.143212617D-07 Lambda=-2.33959983D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01468792 RMS(Int)= 0.00013967 Iteration 2 RMS(Cart)= 0.00016218 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00004 0.00000 0.00001 0.00007 2.66383 R2 2.81116 0.00014 0.00000 0.00217 0.00218 2.81334 R3 2.30656 0.00005 0.00000 -0.00005 -0.00005 2.30651 R4 4.55339 0.00001 0.00000 0.01112 0.01113 4.56451 R5 2.66390 0.00001 0.00000 -0.00018 -0.00021 2.66369 R6 5.16957 0.00009 0.00000 0.06662 0.06654 5.23611 R7 2.81276 0.00002 0.00000 -0.00063 -0.00061 2.81215 R8 2.30647 0.00000 0.00000 0.00004 0.00004 2.30650 R9 2.66504 0.00013 0.00000 -0.00110 -0.00106 2.66398 R10 2.06627 -0.00042 0.00000 -0.00260 -0.00261 2.06366 R11 2.06476 -0.00011 0.00000 -0.00035 -0.00031 2.06445 R12 5.01416 -0.00022 0.00000 -0.01448 -0.01445 4.99971 R13 4.57899 0.00000 0.00000 -0.00720 -0.00726 4.57174 R14 4.73241 0.00006 0.00000 -0.02032 -0.02028 4.71213 R15 2.81539 -0.00005 0.00000 -0.00132 -0.00135 2.81404 R16 2.63501 0.00012 0.00000 0.00011 0.00010 2.63511 R17 2.08297 -0.00001 0.00000 -0.00034 -0.00034 2.08263 R18 2.87573 0.00031 0.00000 0.00044 0.00043 2.87617 R19 2.12421 0.00000 0.00000 -0.00158 -0.00158 2.12263 R20 2.12820 0.00005 0.00000 0.00053 0.00053 2.12873 R21 2.81546 0.00003 0.00000 -0.00001 -0.00001 2.81545 R22 2.12387 0.00000 0.00000 0.00034 0.00034 2.12421 R23 2.12822 0.00002 0.00000 -0.00004 -0.00004 2.12818 R24 2.63565 0.00010 0.00000 -0.00067 -0.00067 2.63499 R25 2.08298 -0.00002 0.00000 -0.00015 -0.00015 2.08283 R26 2.63853 0.00029 0.00000 0.00404 0.00405 2.64258 R27 2.07774 -0.00001 0.00000 -0.00013 -0.00013 2.07761 R28 2.07782 0.00000 0.00000 -0.00021 -0.00021 2.07760 A1 1.90328 -0.00007 0.00000 -0.00004 -0.00005 1.90323 A2 2.02602 0.00008 0.00000 0.00088 0.00093 2.02695 A3 2.35388 -0.00001 0.00000 -0.00083 -0.00088 2.35300 A4 1.61553 -0.00006 0.00000 0.00194 0.00182 1.61735 A5 1.56348 0.00005 0.00000 -0.01990 -0.01986 1.54362 A6 1.88351 0.00005 0.00000 0.00004 0.00005 1.88356 A7 1.75830 0.00001 0.00000 0.01344 0.01325 1.77155 A8 1.90335 0.00004 0.00000 -0.00024 -0.00025 1.90310 A9 2.02618 0.00000 0.00000 0.00022 0.00022 2.02640 A10 2.35365 -0.00004 0.00000 0.00002 0.00002 2.35368 A11 1.86659 -0.00004 0.00000 0.00129 0.00129 1.86788 A12 2.10013 -0.00002 0.00000 0.00194 0.00191 2.10204 A13 2.19796 0.00005 0.00000 0.00142 0.00142 2.19938 A14 1.86790 0.00002 0.00000 -0.00108 -0.00109 1.86680 A15 2.10304 -0.00005 0.00000 -0.00081 -0.00078 2.10226 A16 2.20069 -0.00003 0.00000 -0.00126 -0.00128 2.19942 A17 1.34791 0.00005 0.00000 0.00674 0.00662 1.35453 A18 1.11056 -0.00004 0.00000 0.00037 0.00031 1.11087 A19 1.40206 -0.00001 0.00000 0.00596 0.00592 1.40798 A20 2.20257 0.00002 0.00000 0.00198 0.00188 2.20445 A21 1.44311 0.00000 0.00000 0.00997 0.00998 1.45309 A22 2.09013 -0.00001 0.00000 -0.00282 -0.00283 2.08730 A23 2.02185 0.00005 0.00000 0.00115 0.00117 2.02301 A24 2.10383 -0.00008 0.00000 -0.00056 -0.00058 2.10325 A25 1.98120 0.00004 0.00000 0.00033 0.00025 1.98145 A26 1.92636 -0.00007 0.00000 -0.00297 -0.00303 1.92333 A27 1.87271 0.00000 0.00000 -0.00059 -0.00052 1.87218 A28 1.91986 -0.00003 0.00000 0.00261 0.00269 1.92255 A29 1.90431 0.00004 0.00000 0.00111 0.00110 1.90542 A30 1.85436 0.00001 0.00000 -0.00059 -0.00059 1.85377 A31 1.98097 -0.00004 0.00000 0.00094 0.00085 1.98182 A32 1.92032 0.00005 0.00000 0.00032 0.00036 1.92067 A33 1.90470 0.00003 0.00000 -0.00023 -0.00021 1.90448 A34 1.92516 -0.00005 0.00000 -0.00179 -0.00178 1.92338 A35 1.87131 0.00007 0.00000 0.00373 0.00378 1.87509 A36 1.85648 -0.00007 0.00000 -0.00316 -0.00317 1.85331 A37 2.08721 -0.00002 0.00000 0.00294 0.00291 2.09012 A38 2.02189 0.00005 0.00000 0.00086 0.00087 2.02276 A39 2.10334 -0.00004 0.00000 -0.00091 -0.00091 2.10243 A40 1.13688 -0.00004 0.00000 0.01059 0.01057 1.14746 A41 1.82119 -0.00002 0.00000 -0.00737 -0.00741 1.81378 A42 1.60595 0.00005 0.00000 -0.00152 -0.00149 1.60446 A43 2.06096 0.00002 0.00000 0.00019 0.00018 2.06114 A44 2.10783 -0.00002 0.00000 0.00051 0.00053 2.10836 A45 2.10159 0.00000 0.00000 -0.00044 -0.00045 2.10114 A46 2.06183 -0.00006 0.00000 -0.00059 -0.00062 2.06121 A47 2.10756 0.00000 0.00000 0.00065 0.00067 2.10822 A48 2.10111 0.00006 0.00000 -0.00010 -0.00009 2.10102 A49 1.86604 0.00006 0.00000 -0.00890 -0.00913 1.85691 A50 1.96480 -0.00001 0.00000 -0.02364 -0.02364 1.94117 D1 0.01644 0.00003 0.00000 0.00019 0.00018 0.01662 D2 -3.12400 0.00004 0.00000 0.00034 0.00033 -3.12368 D3 -0.01072 -0.00004 0.00000 0.00336 0.00337 -0.00735 D4 -2.69054 0.00007 0.00000 0.00974 0.00972 -2.68082 D5 3.12941 -0.00005 0.00000 0.00317 0.00319 3.13260 D6 0.44959 0.00005 0.00000 0.00954 0.00954 0.45913 D7 -1.54875 -0.00004 0.00000 -0.02308 -0.02309 -1.57185 D8 2.05461 0.00006 0.00000 -0.01671 -0.01675 2.03787 D9 0.05456 0.00003 0.00000 0.03098 0.03099 0.08555 D10 2.40900 0.00002 0.00000 0.02910 0.02921 2.43821 D11 -0.01585 -0.00001 0.00000 -0.00352 -0.00352 -0.01937 D12 3.12356 -0.00002 0.00000 -0.00430 -0.00426 3.11930 D13 1.09158 -0.00003 0.00000 -0.01812 -0.01824 1.07335 D14 -2.05219 -0.00004 0.00000 -0.01890 -0.01897 -2.07117 D15 -0.33656 0.00007 0.00000 0.02614 0.02614 -0.31041 D16 0.00914 -0.00002 0.00000 0.00564 0.00565 0.01479 D17 2.67519 -0.00003 0.00000 0.01458 0.01466 2.68985 D18 -3.12969 -0.00001 0.00000 0.00663 0.00659 -3.12310 D19 -0.46364 -0.00002 0.00000 0.01557 0.01559 -0.44805 D20 0.00094 0.00003 0.00000 -0.00532 -0.00534 -0.00440 D21 2.64747 -0.00008 0.00000 -0.01200 -0.01197 2.63550 D22 -2.63081 0.00007 0.00000 -0.01510 -0.01516 -2.64597 D23 0.01573 -0.00004 0.00000 -0.02177 -0.02179 -0.00606 D24 2.29172 0.00000 0.00000 -0.01020 -0.01025 2.28147 D25 -1.42134 -0.00005 0.00000 0.00057 0.00058 -1.42076 D26 -1.75352 -0.00004 0.00000 -0.00299 -0.00296 -1.75647 D27 -1.39108 -0.00007 0.00000 -0.00628 -0.00632 -1.39739 D28 1.94337 0.00007 0.00000 0.00458 0.00459 1.94796 D29 2.30581 0.00004 0.00000 0.00129 0.00123 2.30704 D30 -1.03729 -0.00003 0.00000 0.01009 0.01017 -1.02711 D31 0.96370 0.00000 0.00000 0.01392 0.01394 0.97764 D32 3.09525 0.00001 0.00000 0.01148 0.01152 3.10677 D33 0.18914 0.00000 0.00000 0.01777 0.01784 0.20698 D34 -1.93566 0.00001 0.00000 0.01298 0.01302 -1.92264 D35 -1.24364 0.00009 0.00000 0.00503 0.00507 -1.23857 D36 0.92090 0.00002 0.00000 0.00642 0.00645 0.92735 D37 2.93423 0.00001 0.00000 0.00385 0.00389 2.93812 D38 0.56604 0.00009 0.00000 0.01857 0.01855 0.58458 D39 2.73057 0.00003 0.00000 0.01995 0.01993 2.75050 D40 -1.53929 0.00001 0.00000 0.01738 0.01737 -1.52192 D41 -2.95934 -0.00001 0.00000 0.01240 0.01242 -2.94692 D42 -0.79481 -0.00008 0.00000 0.01379 0.01380 -0.78101 D43 1.21852 -0.00010 0.00000 0.01121 0.01124 1.22976 D44 1.63205 -0.00006 0.00000 0.00314 0.00307 1.63512 D45 -1.33971 -0.00004 0.00000 0.00342 0.00336 -1.33635 D46 -0.59791 -0.00008 0.00000 -0.00464 -0.00460 -0.60251 D47 2.71351 -0.00006 0.00000 -0.00436 -0.00431 2.70920 D48 2.94569 0.00000 0.00000 0.00148 0.00146 2.94715 D49 -0.02608 0.00002 0.00000 0.00176 0.00175 -0.02432 D50 0.01126 -0.00002 0.00000 -0.02448 -0.02449 -0.01323 D51 2.17793 -0.00007 0.00000 -0.02590 -0.02594 2.15199 D52 -2.07449 -0.00010 0.00000 -0.02966 -0.02968 -2.10417 D53 -2.15679 0.00007 0.00000 -0.02284 -0.02277 -2.17956 D54 0.00987 0.00001 0.00000 -0.02426 -0.02421 -0.01434 D55 2.04064 -0.00002 0.00000 -0.02802 -0.02796 2.01268 D56 2.09866 0.00004 0.00000 -0.02425 -0.02422 2.07444 D57 -2.01786 -0.00001 0.00000 -0.02566 -0.02567 -2.04352 D58 0.01291 -0.00005 0.00000 -0.02942 -0.02941 -0.01650 D59 -0.73052 -0.00001 0.00000 -0.02173 -0.02170 -0.75222 D60 -1.29655 -0.00003 0.00000 -0.01347 -0.01328 -1.30983 D61 1.46896 -0.00003 0.00000 -0.02155 -0.02162 1.44734 D62 0.90293 -0.00005 0.00000 -0.01329 -0.01320 0.88973 D63 -2.75535 0.00001 0.00000 -0.01920 -0.01923 -2.77458 D64 2.96181 0.00000 0.00000 -0.01094 -0.01081 2.95100 D65 -0.58396 -0.00004 0.00000 0.01968 0.01970 -0.56426 D66 2.95049 0.00000 0.00000 0.01229 0.01227 2.96276 D67 -2.74800 -0.00004 0.00000 0.01995 0.01998 -2.72801 D68 0.78645 0.00001 0.00000 0.01256 0.01256 0.79901 D69 1.52074 0.00003 0.00000 0.02255 0.02257 1.54331 D70 -1.22800 0.00007 0.00000 0.01516 0.01514 -1.21285 D71 2.23701 -0.00001 0.00000 -0.00996 -0.01000 2.22701 D72 0.60388 0.00004 0.00000 -0.00629 -0.00631 0.59757 D73 -2.70829 0.00004 0.00000 -0.00463 -0.00467 -2.71296 D74 -1.31601 -0.00003 0.00000 -0.00176 -0.00177 -1.31778 D75 -2.94914 0.00002 0.00000 0.00191 0.00191 -2.94723 D76 0.02187 0.00002 0.00000 0.00357 0.00356 0.02543 D77 -1.20761 0.00007 0.00000 -0.00976 -0.00972 -1.21733 D78 1.76481 0.00004 0.00000 -0.00996 -0.00994 1.75487 D79 -0.00015 0.00002 0.00000 -0.00121 -0.00122 -0.00138 D80 2.97227 -0.00001 0.00000 -0.00142 -0.00144 2.97083 D81 -2.97180 0.00002 0.00000 -0.00296 -0.00296 -2.97476 D82 0.00062 0.00000 0.00000 -0.00317 -0.00318 -0.00256 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.062101 0.001800 NO RMS Displacement 0.014719 0.001200 NO Predicted change in Energy=-1.157091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603737 -1.723657 0.179501 2 8 0 -2.259212 -1.197516 1.311143 3 6 0 -2.619010 0.134677 1.023602 4 6 0 -2.147775 0.480208 -0.344998 5 6 0 -1.523194 -0.669839 -0.869008 6 1 0 -2.651228 1.257550 -0.923643 7 1 0 -1.462223 -0.943015 -1.925003 8 8 0 -3.222589 0.729500 1.902019 9 8 0 -1.241782 -2.886518 0.260073 10 6 0 0.616150 -0.319134 -0.855444 11 6 0 0.838859 -0.149395 0.607119 12 6 0 0.162437 1.085296 1.185462 13 6 0 -0.574310 1.890515 0.171289 14 6 0 -0.106068 1.946638 -1.140915 15 6 0 0.507039 0.806913 -1.670658 16 1 0 -0.527339 0.790277 2.022563 17 1 0 0.504457 -1.068445 1.159575 18 1 0 1.950923 -0.072142 0.769277 19 1 0 0.921316 -1.289461 -1.279613 20 1 0 -1.220838 2.689912 0.568508 21 1 0 -0.353597 2.797990 -1.791038 22 1 0 0.744922 0.750912 -2.742572 23 1 0 0.944400 1.753702 1.643787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409640 0.000000 3 C 2.279625 1.409564 0.000000 4 C 2.329828 2.360080 1.488126 0.000000 5 C 1.488755 2.360768 2.330243 1.409715 0.000000 6 H 3.346903 3.342947 2.248031 1.092042 2.233892 7 H 2.249081 3.342544 3.345721 2.234269 1.092459 8 O 3.406718 2.233969 1.220549 2.503289 3.539023 9 O 1.220553 2.234422 3.406956 3.538613 2.503534 10 C 2.823419 3.705854 3.768689 2.922120 2.167942 11 C 2.937250 3.345482 3.494426 3.197329 2.833569 12 C 3.467211 3.330376 2.943861 2.836462 3.184761 13 C 3.757929 3.697849 2.826694 2.175157 2.921988 14 C 4.178227 4.531481 3.779314 2.636754 2.987998 15 C 3.779186 4.534425 4.181281 2.985322 2.635391 16 H 3.297784 2.730718 2.408905 2.885707 3.388931 17 H 2.415436 2.770829 3.349930 3.420000 2.895756 18 H 3.963704 4.391505 4.581674 4.283226 3.887250 19 H 2.948463 4.103197 4.457227 3.663954 2.555026 20 H 4.447194 4.091677 2.948088 2.564468 3.666851 21 H 5.088337 5.405457 4.488600 3.268366 3.774114 22 H 4.492016 5.408679 5.087225 3.766874 3.266976 23 H 4.552930 4.368463 3.962797 3.890836 4.275128 6 7 8 9 10 6 H 0.000000 7 H 2.694242 0.000000 8 O 2.930811 4.532360 0.000000 9 O 4.534426 2.932636 4.437924 0.000000 10 C 3.628545 2.419259 4.841400 3.359725 0.000000 11 C 4.062442 3.512329 4.352538 3.455626 1.489128 12 C 3.520611 4.053215 3.478282 4.313176 2.518646 13 C 2.431688 3.634793 3.369980 4.824256 2.711812 14 C 2.645730 3.286951 4.522563 5.158683 2.395165 15 C 3.276546 2.646682 5.165282 4.519682 1.394439 16 H 3.661881 4.411529 2.698629 4.139520 3.289572 17 H 4.439413 3.660352 4.204129 2.676536 2.152729 18 H 5.080733 4.434764 5.356395 4.286417 2.117154 19 H 4.401937 2.493554 5.600976 3.098422 1.102080 20 H 2.514794 4.412938 3.102979 5.584993 3.802173 21 H 2.899041 3.904115 5.113554 6.108155 3.395910 22 H 3.885746 2.899879 6.108505 5.117985 2.173209 23 H 4.445942 5.079408 4.298776 5.312787 3.263519 11 12 13 14 15 11 C 0.000000 12 C 1.522002 0.000000 13 C 2.519569 1.489872 0.000000 14 C 2.888228 2.495202 1.394374 0.000000 15 C 2.492568 2.890271 2.395053 1.398392 0.000000 16 H 2.180129 1.124084 2.154053 3.394441 3.835374 17 H 1.123247 2.180882 3.300892 3.841317 3.395171 18 H 1.126476 2.170612 3.253677 3.457675 2.968303 19 H 2.205971 3.505990 3.801876 3.398101 2.172401 20 H 3.507921 2.206552 1.102187 2.171933 3.397809 21 H 3.982486 3.472631 2.173236 1.099423 2.172458 22 H 3.469843 3.985041 3.395535 2.172384 1.099421 23 H 2.169701 1.126187 2.119776 2.982494 3.474657 16 17 18 19 20 16 H 0.000000 17 H 2.294384 0.000000 18 H 2.907967 1.799226 0.000000 19 H 4.162725 2.484402 2.596133 0.000000 20 H 2.490749 4.177469 4.210620 4.882600 0.000000 21 H 4.313311 4.938794 4.483714 4.312102 2.516196 22 H 4.932212 4.312150 3.803281 2.516841 4.311286 23 H 1.799354 2.896986 2.260877 4.219911 2.592483 21 22 23 21 H 0.000000 22 H 2.510516 0.000000 23 H 3.817507 4.503946 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 -1.412735 -1.145949 -0.241226 2 8 0 -2.073054 -0.013080 0.276146 3 6 0 -1.433620 1.133576 -0.236860 4 6 0 -0.297733 0.710653 -1.100236 5 6 0 -0.286645 -0.699005 -1.106416 6 1 0 0.057739 1.359122 -1.903780 7 1 0 0.074164 -1.335033 -1.918051 8 8 0 -1.905380 2.207627 0.100180 9 8 0 -1.861365 -2.230076 0.095150 10 6 0 1.380415 -1.347985 0.118210 11 6 0 0.973542 -0.773460 1.430412 12 6 0 0.950512 0.748283 1.446524 13 6 0 1.356761 1.363514 0.151854 14 6 0 2.300563 0.724999 -0.651773 15 6 0 2.312196 -0.673228 -0.669791 16 1 0 -0.068452 1.115055 1.747779 17 1 0 -0.027924 -1.178948 1.737546 18 1 0 1.710662 -1.140453 2.199125 19 1 0 1.228925 -2.433171 -0.000127 20 1 0 1.187954 2.448878 0.060714 21 1 0 2.906535 1.295482 -1.370160 22 1 0 2.925602 -1.214732 -1.404116 23 1 0 1.663657 1.119650 2.235071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195464 0.8823292 0.6763128 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 470.6501472154 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006071 -0.000059 -0.005743 Ang= -0.96 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) = -0.504053801996E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.000087260 0.000098329 -0.000198038 2 8 -0.000003336 -0.000290193 -0.000076102 3 6 0.000002639 0.000131353 -0.000126546 4 6 0.000009744 -0.000495142 0.000164265 5 6 -0.000485950 -0.000157592 0.000409415 6 1 0.000067372 0.000336559 -0.000094409 7 1 -0.000062265 -0.000037359 -0.000084241 8 8 0.000061499 -0.000003973 -0.000007177 9 8 -0.000121239 0.000042226 0.000042209 10 6 0.000359122 0.000771417 -0.000730602 11 6 0.000383596 0.000149235 0.000167732 12 6 -0.000134439 0.000030562 0.000102433 13 6 0.000558665 0.000140776 -0.000674715 14 6 0.000443133 -0.001288478 0.000169377 15 6 -0.000704652 0.000830773 0.000621649 16 1 0.000027686 -0.000069759 0.000029591 17 1 -0.000277412 -0.000238743 0.000436082 18 1 -0.000091392 0.000090249 0.000009880 19 1 0.000172770 -0.000073246 -0.000039648 20 1 -0.000025170 -0.000055305 0.000045546 21 1 -0.000026783 -0.000072423 -0.000004949 22 1 -0.000025248 0.000042355 0.000022623 23 1 -0.000041077 0.000118382 -0.000184375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288478 RMS 0.000323493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262495 RMS 0.000161302 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 21 22 23 24 25 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 --- -0.08345 0.00117 0.00691 0.00842 0.01076 Eigenvalues --- 0.01175 0.01392 0.01549 0.01718 0.01904 Eigenvalues --- 0.02009 0.02366 0.02573 0.03012 0.03305 Eigenvalues --- 0.03525 0.03753 0.04033 0.04314 0.04788 Eigenvalues --- 0.05294 0.05393 0.05928 0.05983 0.06782 Eigenvalues --- 0.07375 0.07942 0.08127 0.08524 0.09903 Eigenvalues --- 0.10759 0.11008 0.12748 0.13058 0.13202 Eigenvalues --- 0.13797 0.15132 0.16198 0.20066 0.24632 Eigenvalues --- 0.26544 0.28557 0.28806 0.30032 0.30638 Eigenvalues --- 0.31071 0.32636 0.33225 0.33705 0.34595 Eigenvalues --- 0.35196 0.35688 0.36467 0.37723 0.40230 Eigenvalues --- 0.41383 0.43957 0.47570 0.67176 0.70669 Eigenvalues --- 0.75700 1.19219 1.20605 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24027 0.21378 -0.20944 0.19564 -0.19213 D8 D24 D21 D39 D4 1 0.18114 0.17350 -0.17343 0.16998 0.16769 RFO step: Lambda0=1.718714423D-06 Lambda=-2.72793543D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711288 RMS(Int)= 0.00003138 Iteration 2 RMS(Cart)= 0.00003726 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 -0.00013 0.00000 -0.00006 -0.00006 2.66378 R2 2.81334 -0.00016 0.00000 -0.00108 -0.00108 2.81226 R3 2.30651 -0.00007 0.00000 -0.00003 -0.00003 2.30648 R4 4.56451 0.00023 0.00000 0.00080 0.00080 4.56532 R5 2.66369 0.00011 0.00000 0.00016 0.00015 2.66384 R6 5.23611 0.00005 0.00000 -0.02026 -0.02027 5.21584 R7 2.81215 -0.00013 0.00000 0.00009 0.00010 2.81225 R8 2.30650 -0.00004 0.00000 -0.00002 -0.00002 2.30649 R9 2.66398 -0.00032 0.00000 0.00059 0.00060 2.66458 R10 2.06366 0.00020 0.00000 0.00137 0.00137 2.06503 R11 2.06445 0.00010 0.00000 0.00001 0.00002 2.06446 R12 4.99971 0.00010 0.00000 0.00118 0.00118 5.00089 R13 4.57174 0.00014 0.00000 0.00514 0.00513 4.57687 R14 4.71213 0.00012 0.00000 0.01221 0.01222 4.72435 R15 2.81404 0.00036 0.00000 0.00091 0.00091 2.81495 R16 2.63511 -0.00032 0.00000 -0.00024 -0.00024 2.63486 R17 2.08263 0.00013 0.00000 0.00016 0.00016 2.08279 R18 2.87617 -0.00013 0.00000 0.00070 0.00070 2.87687 R19 2.12263 0.00062 0.00000 0.00143 0.00143 2.12406 R20 2.12873 -0.00008 0.00000 -0.00033 -0.00033 2.12841 R21 2.81545 -0.00019 0.00000 -0.00013 -0.00013 2.81532 R22 2.12421 0.00002 0.00000 -0.00021 -0.00021 2.12400 R23 2.12818 -0.00003 0.00000 0.00005 0.00005 2.12823 R24 2.63499 -0.00066 0.00000 0.00008 0.00008 2.63507 R25 2.08283 -0.00001 0.00000 0.00012 0.00012 2.08296 R26 2.64258 -0.00126 0.00000 -0.00342 -0.00342 2.63916 R27 2.07761 -0.00005 0.00000 0.00015 0.00015 2.07776 R28 2.07760 -0.00003 0.00000 0.00015 0.00015 2.07775 A1 1.90323 0.00003 0.00000 0.00008 0.00007 1.90330 A2 2.02695 -0.00012 0.00000 -0.00069 -0.00068 2.02628 A3 2.35300 0.00009 0.00000 0.00061 0.00061 2.35360 A4 1.61735 -0.00002 0.00000 -0.00354 -0.00356 1.61379 A5 1.54362 0.00007 0.00000 0.01066 0.01067 1.55428 A6 1.88356 -0.00009 0.00000 -0.00005 -0.00004 1.88351 A7 1.77155 -0.00011 0.00000 -0.00917 -0.00921 1.76235 A8 1.90310 -0.00002 0.00000 0.00016 0.00015 1.90325 A9 2.02640 0.00001 0.00000 -0.00010 -0.00010 2.02630 A10 2.35368 0.00001 0.00000 -0.00005 -0.00004 2.35363 A11 1.86788 0.00002 0.00000 -0.00056 -0.00057 1.86731 A12 2.10204 0.00009 0.00000 -0.00053 -0.00053 2.10151 A13 2.19938 -0.00007 0.00000 -0.00056 -0.00056 2.19883 A14 1.86680 0.00007 0.00000 0.00046 0.00046 1.86727 A15 2.10226 0.00002 0.00000 -0.00112 -0.00111 2.10115 A16 2.19942 -0.00005 0.00000 0.00066 0.00065 2.20007 A17 1.35453 0.00011 0.00000 -0.00099 -0.00101 1.35352 A18 1.11087 0.00016 0.00000 -0.00035 -0.00036 1.11051 A19 1.40798 0.00013 0.00000 -0.00261 -0.00262 1.40537 A20 2.20445 -0.00017 0.00000 -0.00181 -0.00183 2.20262 A21 1.45309 0.00012 0.00000 -0.00396 -0.00395 1.44913 A22 2.08730 -0.00005 0.00000 0.00168 0.00167 2.08897 A23 2.02301 0.00001 0.00000 -0.00087 -0.00086 2.02215 A24 2.10325 0.00007 0.00000 0.00004 0.00004 2.10329 A25 1.98145 -0.00017 0.00000 -0.00006 -0.00008 1.98137 A26 1.92333 0.00004 0.00000 0.00180 0.00179 1.92512 A27 1.87218 0.00005 0.00000 0.00036 0.00038 1.87256 A28 1.92255 0.00008 0.00000 -0.00129 -0.00127 1.92128 A29 1.90542 -0.00006 0.00000 -0.00044 -0.00044 1.90498 A30 1.85377 0.00006 0.00000 -0.00039 -0.00039 1.85338 A31 1.98182 -0.00017 0.00000 -0.00096 -0.00099 1.98083 A32 1.92067 0.00004 0.00000 -0.00024 -0.00023 1.92044 A33 1.90448 0.00007 0.00000 0.00073 0.00074 1.90522 A34 1.92338 0.00012 0.00000 0.00146 0.00147 1.92485 A35 1.87509 -0.00008 0.00000 -0.00258 -0.00257 1.87252 A36 1.85331 0.00003 0.00000 0.00171 0.00171 1.85503 A37 2.09012 0.00015 0.00000 -0.00118 -0.00118 2.08893 A38 2.02276 -0.00016 0.00000 -0.00086 -0.00085 2.02191 A39 2.10243 0.00002 0.00000 0.00067 0.00067 2.10310 A40 1.14746 -0.00006 0.00000 -0.00437 -0.00438 1.14308 A41 1.81378 0.00016 0.00000 0.00350 0.00350 1.81729 A42 1.60446 -0.00007 0.00000 -0.00003 -0.00003 1.60444 A43 2.06114 0.00024 0.00000 0.00036 0.00036 2.06150 A44 2.10836 -0.00011 0.00000 -0.00064 -0.00064 2.10772 A45 2.10114 -0.00014 0.00000 0.00014 0.00014 2.10128 A46 2.06121 0.00010 0.00000 0.00036 0.00035 2.06156 A47 2.10822 0.00000 0.00000 -0.00042 -0.00042 2.10780 A48 2.10102 -0.00009 0.00000 0.00025 0.00025 2.10127 A49 1.85691 0.00000 0.00000 0.00496 0.00492 1.86182 A50 1.94117 0.00007 0.00000 0.01112 0.01111 1.95228 D1 0.01662 -0.00003 0.00000 -0.00198 -0.00198 0.01464 D2 -3.12368 0.00001 0.00000 -0.00136 -0.00136 -3.12504 D3 -0.00735 0.00003 0.00000 -0.00108 -0.00109 -0.00844 D4 -2.68082 -0.00002 0.00000 -0.00134 -0.00134 -2.68216 D5 3.13260 -0.00001 0.00000 -0.00188 -0.00187 3.13073 D6 0.45913 -0.00006 0.00000 -0.00213 -0.00213 0.45700 D7 -1.57185 0.00008 0.00000 0.00967 0.00967 -1.56218 D8 2.03787 0.00003 0.00000 0.00942 0.00941 2.04728 D9 0.08555 -0.00011 0.00000 -0.01363 -0.01361 0.07194 D10 2.43821 -0.00001 0.00000 -0.01263 -0.01261 2.42559 D11 -0.01937 0.00001 0.00000 0.00419 0.00419 -0.01519 D12 3.11930 0.00004 0.00000 0.00548 0.00549 3.12479 D13 1.07335 0.00005 0.00000 0.00902 0.00899 1.08234 D14 -2.07117 0.00008 0.00000 0.01032 0.01029 -2.06087 D15 -0.31041 -0.00008 0.00000 -0.01326 -0.01325 -0.32367 D16 0.01479 0.00001 0.00000 -0.00488 -0.00488 0.00991 D17 2.68985 0.00007 0.00000 -0.00816 -0.00815 2.68170 D18 -3.12310 -0.00002 0.00000 -0.00652 -0.00653 -3.12963 D19 -0.44805 0.00004 0.00000 -0.00980 -0.00980 -0.45784 D20 -0.00440 -0.00003 0.00000 0.00353 0.00353 -0.00087 D21 2.63550 0.00005 0.00000 0.00318 0.00319 2.63869 D22 -2.64597 -0.00015 0.00000 0.00703 0.00702 -2.63895 D23 -0.00606 -0.00007 0.00000 0.00668 0.00668 0.00062 D24 2.28147 0.00011 0.00000 0.00464 0.00463 2.28610 D25 -1.42076 0.00021 0.00000 0.00070 0.00070 -1.42006 D26 -1.75647 -0.00017 0.00000 -0.00254 -0.00253 -1.75901 D27 -1.39739 -0.00014 0.00000 -0.00160 -0.00160 -1.39899 D28 1.94796 -0.00027 0.00000 -0.00264 -0.00264 1.94532 D29 2.30704 -0.00024 0.00000 -0.00170 -0.00171 2.30533 D30 -1.02711 -0.00012 0.00000 -0.00465 -0.00464 -1.03176 D31 0.97764 0.00008 0.00000 -0.00587 -0.00587 0.97176 D32 3.10677 -0.00006 0.00000 -0.00505 -0.00505 3.10172 D33 0.20698 -0.00005 0.00000 -0.00661 -0.00660 0.20039 D34 -1.92264 -0.00003 0.00000 -0.00504 -0.00504 -1.92768 D35 -1.23857 -0.00018 0.00000 -0.00443 -0.00443 -1.24300 D36 0.92735 -0.00016 0.00000 -0.00477 -0.00477 0.92258 D37 2.93812 -0.00004 0.00000 -0.00410 -0.00409 2.93403 D38 0.58458 -0.00017 0.00000 -0.01011 -0.01012 0.57447 D39 2.75050 -0.00016 0.00000 -0.01045 -0.01046 2.74004 D40 -1.52192 -0.00003 0.00000 -0.00978 -0.00978 -1.53170 D41 -2.94692 -0.00006 0.00000 -0.00786 -0.00785 -2.95478 D42 -0.78101 -0.00004 0.00000 -0.00820 -0.00820 -0.78920 D43 1.22976 0.00008 0.00000 -0.00752 -0.00752 1.22225 D44 1.63512 -0.00004 0.00000 -0.00100 -0.00101 1.63411 D45 -1.33635 -0.00005 0.00000 -0.00221 -0.00222 -1.33857 D46 -0.60251 0.00010 0.00000 0.00315 0.00316 -0.59935 D47 2.70920 0.00010 0.00000 0.00194 0.00195 2.71115 D48 2.94715 0.00000 0.00000 0.00097 0.00097 2.94812 D49 -0.02432 -0.00001 0.00000 -0.00024 -0.00024 -0.02457 D50 -0.01323 -0.00002 0.00000 0.01263 0.01262 -0.00060 D51 2.15199 0.00005 0.00000 0.01366 0.01365 2.16564 D52 -2.10417 0.00014 0.00000 0.01601 0.01601 -2.08816 D53 -2.17956 -0.00001 0.00000 0.01129 0.01131 -2.16826 D54 -0.01434 0.00005 0.00000 0.01232 0.01233 -0.00201 D55 2.01268 0.00015 0.00000 0.01467 0.01469 2.02737 D56 2.07444 -0.00010 0.00000 0.01275 0.01275 2.08719 D57 -2.04352 -0.00003 0.00000 0.01377 0.01377 -2.02975 D58 -0.01650 0.00006 0.00000 0.01613 0.01613 -0.00037 D59 -0.75222 0.00006 0.00000 0.00975 0.00977 -0.74245 D60 -1.30983 0.00010 0.00000 0.00687 0.00692 -1.30291 D61 1.44734 -0.00007 0.00000 0.01005 0.01004 1.45738 D62 0.88973 -0.00003 0.00000 0.00717 0.00719 0.89692 D63 -2.77458 -0.00006 0.00000 0.00864 0.00863 -2.76594 D64 2.95100 -0.00002 0.00000 0.00576 0.00578 2.95678 D65 -0.56426 0.00011 0.00000 -0.00983 -0.00983 -0.57409 D66 2.96276 0.00006 0.00000 -0.00630 -0.00630 2.95646 D67 -2.72801 0.00009 0.00000 -0.00994 -0.00993 -2.73794 D68 0.79901 0.00003 0.00000 -0.00640 -0.00640 0.79261 D69 1.54331 0.00004 0.00000 -0.01130 -0.01130 1.53201 D70 -1.21285 -0.00002 0.00000 -0.00777 -0.00777 -1.22062 D71 2.22701 0.00008 0.00000 0.00531 0.00531 2.23232 D72 0.59757 0.00003 0.00000 0.00345 0.00345 0.60101 D73 -2.71296 0.00001 0.00000 0.00253 0.00252 -2.71044 D74 -1.31778 0.00010 0.00000 0.00125 0.00125 -1.31653 D75 -2.94723 0.00005 0.00000 -0.00061 -0.00061 -2.94783 D76 0.02543 0.00003 0.00000 -0.00153 -0.00154 0.02389 D77 -1.21733 -0.00002 0.00000 0.00339 0.00340 -1.21393 D78 1.75487 -0.00001 0.00000 0.00453 0.00454 1.75941 D79 -0.00138 0.00000 0.00000 0.00012 0.00012 -0.00126 D80 2.97083 0.00001 0.00000 0.00126 0.00126 2.97208 D81 -2.97476 0.00001 0.00000 0.00113 0.00113 -2.97363 D82 -0.00256 0.00003 0.00000 0.00227 0.00226 -0.00030 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.028112 0.001800 NO RMS Displacement 0.007108 0.001200 NO Predicted change in Energy=-1.285807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607721 -1.728749 0.171111 2 8 0 -2.261512 -1.207263 1.305840 3 6 0 -2.614476 0.128734 1.027218 4 6 0 -2.145578 0.479770 -0.340839 5 6 0 -1.523535 -0.669372 -0.870675 6 1 0 -2.651826 1.258803 -0.916125 7 1 0 -1.462149 -0.937641 -1.927911 8 8 0 -3.210593 0.722216 1.911606 9 8 0 -1.250589 -2.893513 0.245197 10 6 0 0.617727 -0.318038 -0.852656 11 6 0 0.834814 -0.148113 0.611221 12 6 0 0.164259 1.092357 1.184990 13 6 0 -0.575800 1.891374 0.168426 14 6 0 -0.106123 1.945045 -1.143415 15 6 0 0.508050 0.806494 -1.669662 16 1 0 -0.520616 0.804536 2.028445 17 1 0 0.491269 -1.063738 1.165287 18 1 0 1.946369 -0.078176 0.778892 19 1 0 0.925413 -1.288537 -1.274829 20 1 0 -1.223217 2.690970 0.563975 21 1 0 -0.354920 2.794609 -1.795523 22 1 0 0.748277 0.748932 -2.741052 23 1 0 0.950077 1.764268 1.631506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409610 0.000000 3 C 2.279631 1.409646 0.000000 4 C 2.330008 2.360311 1.488177 0.000000 5 C 1.488181 2.360329 2.330048 1.410032 0.000000 6 H 3.346298 3.342298 2.248341 1.092765 2.234495 7 H 2.247874 3.341979 3.346312 2.234933 1.092468 8 O 3.406722 2.233964 1.220540 2.503307 3.538894 9 O 1.220536 2.233913 3.406717 3.538853 2.503292 10 C 2.826805 3.706729 3.765723 2.921354 2.169969 11 C 2.942462 3.345374 3.485297 3.191142 2.833643 12 C 3.482313 3.344730 2.945306 2.835271 3.190312 13 C 3.764328 3.706331 2.828538 2.171677 2.921533 14 C 4.180854 4.536694 3.781861 2.636387 2.986406 15 C 3.780528 4.536442 4.181231 2.985676 2.635128 16 H 3.324008 2.756848 2.417315 2.891277 3.403403 17 H 2.415862 2.760101 3.329671 3.406434 2.891383 18 H 3.965520 4.388482 4.572284 4.278916 3.887263 19 H 2.949796 4.101579 4.454087 3.664728 2.558134 20 H 4.453774 4.101785 2.952160 2.561024 3.666103 21 H 5.089001 5.410039 4.492255 3.268187 3.770964 22 H 4.491139 5.409516 5.088479 3.769333 3.266654 23 H 4.569054 4.387523 3.968145 3.888850 4.278115 6 7 8 9 10 6 H 0.000000 7 H 2.695072 0.000000 8 O 2.931930 4.533660 0.000000 9 O 4.533637 2.931312 4.437571 0.000000 10 C 3.630487 2.421976 4.835215 3.365852 0.000000 11 C 4.058184 3.513770 4.337486 3.467001 1.489609 12 C 3.517488 4.056630 3.471973 4.332686 2.519295 13 C 2.426167 3.630919 3.368641 4.832844 2.710833 14 C 2.646355 3.280872 4.523958 5.162334 2.393751 15 C 3.279821 2.643933 5.163419 4.522118 1.394310 16 H 3.663183 4.424299 2.693771 4.169941 3.294957 17 H 4.427812 3.660548 4.177368 2.688627 2.155029 18 H 5.079763 4.436604 5.340217 4.293192 2.117727 19 H 4.406161 2.500019 5.594912 3.101840 1.102166 20 H 2.506536 4.408333 3.105119 5.593641 3.801321 21 H 2.899624 3.895276 5.117859 6.109132 3.394644 22 H 3.892432 2.896845 6.109058 5.116694 2.172903 23 H 4.440678 5.078247 4.298314 5.334764 3.258452 11 12 13 14 15 11 C 0.000000 12 C 1.522374 0.000000 13 C 2.519009 1.489804 0.000000 14 C 2.888844 2.494324 1.394419 0.000000 15 C 2.494088 2.889455 2.393797 1.396583 0.000000 16 H 2.180197 1.123972 2.154979 3.396066 3.838510 17 H 1.124002 2.180841 3.296218 3.839239 3.396319 18 H 1.126304 2.170479 3.257779 3.464305 2.974360 19 H 2.205892 3.506953 3.801113 3.396674 2.172381 20 H 3.506867 2.205971 1.102253 2.172437 3.396715 21 H 3.983402 3.471406 2.172951 1.099501 2.170981 22 H 3.471298 3.984071 3.394616 2.170975 1.099499 23 H 2.170592 1.126211 2.117795 2.974630 3.465607 16 17 18 19 20 16 H 0.000000 17 H 2.293339 0.000000 18 H 2.902857 1.799430 0.000000 19 H 4.169362 2.488610 2.593279 0.000000 20 H 2.489368 4.171195 4.214336 4.882037 0.000000 21 H 4.313998 4.936524 4.491818 4.310738 2.516329 22 H 4.935716 4.314083 3.809139 2.516440 4.310627 23 H 1.800440 2.902668 2.261448 4.215093 2.592605 21 22 23 21 H 0.000000 22 H 2.509156 0.000000 23 H 3.809087 4.493428 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 -1.422965 -1.140614 -0.238955 2 8 0 -2.077015 -0.001824 0.273271 3 6 0 -1.426318 1.139015 -0.238764 4 6 0 -0.293124 0.705935 -1.100730 5 6 0 -0.291503 -0.704096 -1.101469 6 1 0 0.064203 1.348827 -1.908902 7 1 0 0.067380 -1.346243 -1.909143 8 8 0 -1.887835 2.217281 0.098969 9 8 0 -1.881145 -2.220285 0.098815 10 6 0 1.371245 -1.354361 0.131896 11 6 0 0.965576 -0.762727 1.437398 12 6 0 0.963647 0.759643 1.440215 13 6 0 1.368746 1.356467 0.136677 14 6 0 2.306342 0.701564 -0.661081 15 6 0 2.307060 -0.695016 -0.664104 16 1 0 -0.047541 1.142827 1.746777 17 1 0 -0.043735 -1.150508 1.744480 18 1 0 1.693488 -1.132664 2.213188 19 1 0 1.212056 -2.439796 0.025787 20 1 0 1.208460 2.442232 0.034772 21 1 0 2.915061 1.259739 -1.386895 22 1 0 2.916137 -1.249410 -1.392507 23 1 0 1.690215 1.128777 2.217511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199667 0.8812818 0.6756996 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 470.5839889812 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003109 -0.000242 0.003410 Ang= 0.53 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) = -0.504181215708E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.000076498 -0.000025406 0.000040405 2 8 0.000013632 0.000003653 0.000027818 3 6 0.000059282 0.000032096 0.000016529 4 6 -0.000056344 0.000001821 -0.000123743 5 6 -0.000041802 0.000015885 0.000113518 6 1 0.000161877 -0.000046874 0.000095538 7 1 -0.000086194 0.000049998 -0.000090707 8 8 -0.000024329 -0.000016191 -0.000024884 9 8 -0.000018061 -0.000039435 -0.000019012 10 6 -0.000024204 -0.000028015 0.000012374 11 6 0.000222603 0.000157049 0.000224788 12 6 0.000067248 -0.000178370 -0.000166458 13 6 0.000039744 0.000049743 -0.000024606 14 6 -0.000298688 0.000169611 0.000194490 15 6 0.000175289 -0.000178895 -0.000113964 16 1 -0.000034339 -0.000007459 -0.000041004 17 1 -0.000155007 0.000053557 -0.000036451 18 1 -0.000020714 0.000072401 -0.000015412 19 1 0.000097464 -0.000023595 -0.000040192 20 1 -0.000001601 -0.000006823 -0.000034243 21 1 -0.000005262 -0.000000572 0.000003688 22 1 0.000004827 -0.000004130 -0.000000991 23 1 0.000001077 -0.000050051 0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298688 RMS 0.000092136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238455 RMS 0.000040271 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 21 22 23 24 25 26 27 28 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 --- -0.08407 0.00072 0.00674 0.00816 0.01075 Eigenvalues --- 0.01159 0.01381 0.01550 0.01718 0.01906 Eigenvalues --- 0.02007 0.02332 0.02584 0.03014 0.03302 Eigenvalues --- 0.03548 0.03744 0.04034 0.04295 0.04806 Eigenvalues --- 0.05300 0.05330 0.05931 0.05990 0.06791 Eigenvalues --- 0.07378 0.07956 0.08135 0.08538 0.09904 Eigenvalues --- 0.10762 0.10999 0.12747 0.13071 0.13211 Eigenvalues --- 0.13802 0.15136 0.16183 0.20090 0.24656 Eigenvalues --- 0.26612 0.28573 0.28843 0.30051 0.30640 Eigenvalues --- 0.31090 0.32655 0.33229 0.33751 0.34620 Eigenvalues --- 0.35209 0.35690 0.36467 0.37754 0.40245 Eigenvalues --- 0.41362 0.43965 0.47606 0.67184 0.70685 Eigenvalues --- 0.75730 1.19221 1.20609 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24352 0.21439 -0.20881 0.19590 -0.19201 D8 D24 D39 D21 D73 1 0.17593 0.17349 0.17269 -0.17199 0.16549 RFO step: Lambda0=1.974340898D-07 Lambda=-3.37824130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463795 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66378 -0.00002 0.00000 0.00005 0.00005 2.66383 R2 2.81226 0.00004 0.00000 0.00009 0.00009 2.81235 R3 2.30648 0.00003 0.00000 0.00001 0.00001 2.30649 R4 4.56532 0.00003 0.00000 -0.00468 -0.00467 4.56064 R5 2.66384 -0.00001 0.00000 0.00001 0.00001 2.66385 R6 5.21584 0.00001 0.00000 -0.02351 -0.02351 5.19232 R7 2.81225 -0.00002 0.00000 0.00009 0.00009 2.81234 R8 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 R9 2.66458 -0.00004 0.00000 0.00006 0.00006 2.66464 R10 2.06503 -0.00011 0.00000 -0.00026 -0.00026 2.06477 R11 2.06446 0.00008 0.00000 0.00030 0.00030 2.06477 R12 5.00089 -0.00009 0.00000 0.00187 0.00188 5.00276 R13 4.57687 0.00004 0.00000 0.00341 0.00340 4.58028 R14 4.72435 0.00008 0.00000 0.01062 0.01062 4.73497 R15 2.81495 0.00007 0.00000 0.00022 0.00021 2.81517 R16 2.63486 0.00000 0.00000 0.00037 0.00037 2.63523 R17 2.08279 0.00004 0.00000 0.00022 0.00022 2.08301 R18 2.87687 -0.00022 0.00000 -0.00110 -0.00109 2.87577 R19 2.12406 0.00004 0.00000 -0.00040 -0.00040 2.12366 R20 2.12841 -0.00002 0.00000 -0.00019 -0.00019 2.12821 R21 2.81532 -0.00001 0.00000 -0.00005 -0.00005 2.81527 R22 2.12400 -0.00001 0.00000 0.00003 0.00003 2.12403 R23 2.12823 -0.00003 0.00000 -0.00010 -0.00010 2.12813 R24 2.63507 -0.00013 0.00000 0.00005 0.00005 2.63512 R25 2.08296 -0.00002 0.00000 -0.00007 -0.00007 2.08288 R26 2.63916 0.00024 0.00000 0.00127 0.00127 2.64043 R27 2.07776 0.00000 0.00000 -0.00010 -0.00010 2.07766 R28 2.07775 0.00000 0.00000 -0.00005 -0.00005 2.07770 A1 1.90330 0.00000 0.00000 -0.00010 -0.00010 1.90320 A2 2.02628 0.00000 0.00000 0.00031 0.00032 2.02660 A3 2.35360 0.00001 0.00000 -0.00022 -0.00022 2.35338 A4 1.61379 -0.00004 0.00000 -0.00116 -0.00117 1.61262 A5 1.55428 0.00004 0.00000 0.00741 0.00741 1.56169 A6 1.88351 -0.00001 0.00000 0.00005 0.00005 1.88357 A7 1.76235 -0.00003 0.00000 -0.00371 -0.00372 1.75862 A8 1.90325 0.00001 0.00000 0.00003 0.00003 1.90329 A9 2.02630 0.00000 0.00000 -0.00004 -0.00004 2.02626 A10 2.35363 -0.00001 0.00000 0.00000 0.00001 2.35364 A11 1.86731 0.00001 0.00000 -0.00009 -0.00009 1.86723 A12 2.10151 -0.00003 0.00000 0.00007 0.00006 2.10157 A13 2.19883 0.00003 0.00000 -0.00020 -0.00020 2.19863 A14 1.86727 -0.00001 0.00000 0.00009 0.00009 1.86735 A15 2.10115 0.00001 0.00000 0.00096 0.00097 2.10211 A16 2.20007 0.00000 0.00000 -0.00140 -0.00140 2.19867 A17 1.35352 0.00005 0.00000 -0.00038 -0.00039 1.35313 A18 1.11051 0.00003 0.00000 -0.00198 -0.00199 1.10852 A19 1.40537 0.00004 0.00000 -0.00393 -0.00393 1.40143 A20 2.20262 -0.00004 0.00000 0.00057 0.00056 2.20318 A21 1.44913 0.00000 0.00000 -0.00318 -0.00318 1.44595 A22 2.08897 0.00000 0.00000 0.00025 0.00025 2.08923 A23 2.02215 0.00004 0.00000 -0.00009 -0.00009 2.02206 A24 2.10329 -0.00003 0.00000 -0.00064 -0.00065 2.10264 A25 1.98137 -0.00001 0.00000 -0.00018 -0.00019 1.98119 A26 1.92512 0.00000 0.00000 -0.00054 -0.00054 1.92458 A27 1.87256 0.00001 0.00000 0.00031 0.00031 1.87288 A28 1.92128 -0.00004 0.00000 -0.00074 -0.00074 1.92055 A29 1.90498 0.00001 0.00000 0.00001 0.00001 1.90499 A30 1.85338 0.00005 0.00000 0.00128 0.00128 1.85467 A31 1.98083 0.00009 0.00000 0.00075 0.00075 1.98158 A32 1.92044 -0.00003 0.00000 0.00018 0.00019 1.92063 A33 1.90522 -0.00005 0.00000 -0.00090 -0.00090 1.90432 A34 1.92485 -0.00005 0.00000 -0.00100 -0.00100 1.92385 A35 1.87252 0.00000 0.00000 0.00033 0.00034 1.87286 A36 1.85503 0.00003 0.00000 0.00063 0.00063 1.85566 A37 2.08893 0.00000 0.00000 -0.00063 -0.00063 2.08831 A38 2.02191 0.00004 0.00000 0.00066 0.00066 2.02257 A39 2.10310 -0.00003 0.00000 -0.00004 -0.00004 2.10306 A40 1.14308 -0.00002 0.00000 -0.00247 -0.00247 1.14061 A41 1.81729 0.00000 0.00000 0.00232 0.00231 1.81959 A42 1.60444 0.00001 0.00000 0.00114 0.00115 1.60558 A43 2.06150 -0.00002 0.00000 -0.00052 -0.00052 2.06098 A44 2.10772 0.00000 0.00000 0.00056 0.00056 2.10828 A45 2.10128 0.00001 0.00000 0.00013 0.00013 2.10141 A46 2.06156 -0.00005 0.00000 0.00008 0.00008 2.06164 A47 2.10780 0.00002 0.00000 -0.00005 -0.00005 2.10776 A48 2.10127 0.00003 0.00000 -0.00012 -0.00011 2.10116 A49 1.86182 0.00005 0.00000 0.00405 0.00402 1.86585 A50 1.95228 0.00006 0.00000 0.00838 0.00839 1.96066 D1 0.01464 0.00001 0.00000 0.00143 0.00143 0.01607 D2 -3.12504 0.00001 0.00000 0.00145 0.00145 -3.12359 D3 -0.00844 -0.00002 0.00000 -0.00259 -0.00259 -0.01103 D4 -2.68216 -0.00001 0.00000 -0.00150 -0.00150 -2.68366 D5 3.13073 -0.00001 0.00000 -0.00262 -0.00261 3.12812 D6 0.45700 -0.00001 0.00000 -0.00152 -0.00152 0.45548 D7 -1.56218 0.00000 0.00000 0.00668 0.00667 -1.55551 D8 2.04728 0.00001 0.00000 0.00777 0.00776 2.05504 D9 0.07194 -0.00003 0.00000 -0.00976 -0.00976 0.06218 D10 2.42559 -0.00003 0.00000 -0.00967 -0.00966 2.41594 D11 -0.01519 0.00000 0.00000 0.00021 0.00021 -0.01498 D12 3.12479 -0.00001 0.00000 -0.00050 -0.00050 3.12429 D13 1.08234 -0.00001 0.00000 0.00537 0.00536 1.08770 D14 -2.06087 -0.00002 0.00000 0.00466 0.00466 -2.05622 D15 -0.32367 -0.00001 0.00000 -0.00719 -0.00719 -0.33086 D16 0.00991 -0.00001 0.00000 -0.00184 -0.00184 0.00807 D17 2.68170 0.00002 0.00000 -0.00232 -0.00231 2.67938 D18 -3.12963 0.00001 0.00000 -0.00094 -0.00095 -3.13058 D19 -0.45784 0.00003 0.00000 -0.00143 -0.00142 -0.45927 D20 -0.00087 0.00001 0.00000 0.00262 0.00262 0.00175 D21 2.63869 0.00001 0.00000 0.00230 0.00230 2.64099 D22 -2.63895 0.00001 0.00000 0.00304 0.00304 -2.63591 D23 0.00062 0.00001 0.00000 0.00272 0.00272 0.00334 D24 2.28610 -0.00003 0.00000 0.00203 0.00202 2.28812 D25 -1.42006 -0.00001 0.00000 0.00150 0.00150 -1.41856 D26 -1.75901 -0.00002 0.00000 -0.00001 -0.00001 -1.75902 D27 -1.39899 -0.00003 0.00000 0.00105 0.00105 -1.39794 D28 1.94532 -0.00002 0.00000 0.00070 0.00070 1.94601 D29 2.30533 -0.00002 0.00000 0.00176 0.00175 2.30708 D30 -1.03176 0.00001 0.00000 -0.00391 -0.00390 -1.03565 D31 0.97176 -0.00001 0.00000 -0.00553 -0.00553 0.96623 D32 3.10172 0.00001 0.00000 -0.00457 -0.00457 3.09716 D33 0.20039 -0.00004 0.00000 -0.00769 -0.00768 0.19271 D34 -1.92768 -0.00002 0.00000 -0.00569 -0.00568 -1.93336 D35 -1.24300 0.00004 0.00000 0.00021 0.00022 -1.24278 D36 0.92258 -0.00002 0.00000 -0.00132 -0.00131 0.92126 D37 2.93403 0.00004 0.00000 0.00010 0.00010 2.93413 D38 0.57447 0.00001 0.00000 -0.00376 -0.00376 0.57071 D39 2.74004 -0.00005 0.00000 -0.00529 -0.00529 2.73475 D40 -1.53170 0.00001 0.00000 -0.00388 -0.00388 -1.53557 D41 -2.95478 0.00001 0.00000 -0.00522 -0.00521 -2.95999 D42 -0.78920 -0.00005 0.00000 -0.00674 -0.00674 -0.79595 D43 1.22225 0.00001 0.00000 -0.00533 -0.00533 1.21692 D44 1.63411 -0.00004 0.00000 -0.00223 -0.00223 1.63188 D45 -1.33857 -0.00003 0.00000 -0.00167 -0.00167 -1.34024 D46 -0.59935 0.00000 0.00000 -0.00098 -0.00098 -0.60033 D47 2.71115 0.00002 0.00000 -0.00042 -0.00042 2.71073 D48 2.94812 -0.00001 0.00000 0.00040 0.00040 2.94852 D49 -0.02457 0.00000 0.00000 0.00096 0.00096 -0.02360 D50 -0.00060 -0.00001 0.00000 0.00589 0.00589 0.00528 D51 2.16564 -0.00003 0.00000 0.00526 0.00526 2.17090 D52 -2.08816 -0.00004 0.00000 0.00561 0.00561 -2.08256 D53 -2.16826 0.00003 0.00000 0.00730 0.00731 -2.16095 D54 -0.00201 0.00001 0.00000 0.00668 0.00668 0.00467 D55 2.02737 0.00000 0.00000 0.00702 0.00703 2.03440 D56 2.08719 0.00000 0.00000 0.00617 0.00617 2.09336 D57 -2.02975 -0.00002 0.00000 0.00554 0.00554 -2.02421 D58 -0.00037 -0.00003 0.00000 0.00589 0.00589 0.00552 D59 -0.74245 0.00001 0.00000 0.00754 0.00755 -0.73490 D60 -1.30291 0.00000 0.00000 0.00431 0.00433 -1.29858 D61 1.45738 -0.00004 0.00000 0.00639 0.00639 1.46377 D62 0.89692 -0.00005 0.00000 0.00316 0.00317 0.90009 D63 -2.76594 -0.00003 0.00000 0.00674 0.00674 -2.75920 D64 2.95678 -0.00003 0.00000 0.00351 0.00352 2.96030 D65 -0.57409 0.00000 0.00000 -0.00430 -0.00430 -0.57839 D66 2.95646 -0.00001 0.00000 -0.00428 -0.00428 2.95217 D67 -2.73794 0.00000 0.00000 -0.00433 -0.00432 -2.74226 D68 0.79261 0.00000 0.00000 -0.00430 -0.00430 0.78831 D69 1.53201 0.00000 0.00000 -0.00474 -0.00473 1.52728 D70 -1.22062 -0.00001 0.00000 -0.00471 -0.00472 -1.22534 D71 2.23232 -0.00003 0.00000 0.00103 0.00102 2.23334 D72 0.60101 -0.00003 0.00000 -0.00074 -0.00074 0.60027 D73 -2.71044 -0.00003 0.00000 0.00041 0.00041 -2.71003 D74 -1.31653 0.00000 0.00000 0.00115 0.00115 -1.31538 D75 -2.94783 0.00000 0.00000 -0.00062 -0.00061 -2.94845 D76 0.02389 0.00000 0.00000 0.00054 0.00054 0.02443 D77 -1.21393 0.00003 0.00000 0.00478 0.00479 -1.20914 D78 1.75941 0.00001 0.00000 0.00423 0.00423 1.76365 D79 -0.00126 0.00001 0.00000 0.00304 0.00304 0.00179 D80 2.97208 -0.00001 0.00000 0.00249 0.00249 2.97457 D81 -2.97363 0.00001 0.00000 0.00185 0.00185 -2.97178 D82 -0.00030 -0.00001 0.00000 0.00130 0.00130 0.00100 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.020563 0.001800 NO RMS Displacement 0.004635 0.001200 NO Predicted change in Energy=-1.590660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608368 -1.731379 0.165726 2 8 0 -2.258517 -1.212542 1.303793 3 6 0 -2.610453 0.124790 1.030304 4 6 0 -2.144937 0.479489 -0.338017 5 6 0 -1.523775 -0.668167 -0.872180 6 1 0 -2.653000 1.259391 -0.910257 7 1 0 -1.463819 -0.931549 -1.930891 8 8 0 -3.203941 0.716055 1.917940 9 8 0 -1.253854 -2.897284 0.234316 10 6 0 0.617176 -0.318659 -0.849910 11 6 0 0.831664 -0.147167 0.614281 12 6 0 0.165043 1.096577 1.183997 13 6 0 -0.576313 1.893193 0.166538 14 6 0 -0.106715 1.944637 -1.145450 15 6 0 0.509371 0.804948 -1.668771 16 1 0 -0.518853 0.813859 2.029993 17 1 0 0.481564 -1.059897 1.168594 18 1 0 1.942963 -0.081577 0.784699 19 1 0 0.926635 -1.289353 -1.270640 20 1 0 -1.224443 2.692978 0.560424 21 1 0 -0.355574 2.792586 -1.799542 22 1 0 0.751917 0.745881 -2.739529 23 1 0 0.953829 1.768160 1.625609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409639 0.000000 3 C 2.279700 1.409650 0.000000 4 C 2.330151 2.360384 1.488227 0.000000 5 C 1.488229 2.360307 2.330042 1.410066 0.000000 6 H 3.345699 3.341869 2.248312 1.092627 2.234296 7 H 2.248650 3.342706 3.346535 2.234323 1.092627 8 O 3.406763 2.233940 1.220541 2.503356 3.538897 9 O 1.220541 2.234163 3.406889 3.538954 2.503229 10 C 2.824950 3.702307 3.761574 2.920333 2.169406 11 C 2.943583 3.340609 3.477816 3.187432 2.833566 12 C 3.489870 3.349630 2.944719 2.834314 3.192850 13 C 3.768642 3.710627 2.830383 2.171110 2.921846 14 C 4.181774 4.538372 3.783444 2.636846 2.984875 15 C 3.779305 4.535152 4.181019 2.987002 2.634066 16 H 3.337779 2.767688 2.418467 2.891958 3.410113 17 H 2.413389 2.747658 3.314087 3.396777 2.887835 18 H 3.964458 4.381892 4.564702 4.276238 3.886850 19 H 2.946995 4.096194 4.450296 3.665126 2.559131 20 H 4.458489 4.107919 2.955910 2.560086 3.665958 21 H 5.089011 5.412294 4.495513 3.269295 3.768488 22 H 4.488682 5.408011 5.089491 3.772266 3.265776 23 H 4.576339 4.394009 3.969780 3.888297 4.279388 6 7 8 9 10 6 H 0.000000 7 H 2.693708 0.000000 8 O 2.932140 4.533886 0.000000 9 O 4.532726 2.931948 4.437753 0.000000 10 C 3.631520 2.423777 4.830379 3.365354 0.000000 11 C 4.055306 3.516020 4.327908 3.472305 1.489721 12 C 3.514794 4.058204 3.468937 4.343511 2.518749 13 C 2.423597 3.628505 3.370088 4.838629 2.711065 14 C 2.647347 3.275835 4.526210 5.163708 2.394550 15 C 3.283664 2.641516 5.163437 4.520754 1.394506 16 H 3.660348 4.430351 2.689203 4.187752 3.296513 17 H 4.418847 3.661666 4.159143 2.694540 2.154572 18 H 5.078774 4.438811 5.330204 4.295436 2.117986 19 H 4.409055 2.505639 5.590203 3.099172 1.102282 20 H 2.501770 4.404674 3.109580 5.599844 3.801390 21 H 2.901669 3.887755 5.122972 6.108855 3.395275 22 H 3.899152 2.894331 6.110787 5.112682 2.173030 23 H 4.438320 5.077612 4.298771 5.345646 3.255203 11 12 13 14 15 11 C 0.000000 12 C 1.521794 0.000000 13 C 2.519116 1.489776 0.000000 14 C 2.890130 2.493869 1.394446 0.000000 15 C 2.494538 2.888234 2.394023 1.397254 0.000000 16 H 2.179841 1.123990 2.154235 3.395873 3.839033 17 H 1.123792 2.179633 3.293017 3.837720 3.395446 18 H 1.126202 2.169904 3.260152 3.468745 2.976681 19 H 2.206023 3.506840 3.801702 3.397378 2.172260 20 H 3.506694 2.206358 1.102214 2.172403 3.397069 21 H 3.984749 3.471167 2.173270 1.099448 2.171621 22 H 3.471590 3.982646 3.394959 2.171486 1.099473 23 H 2.169375 1.126156 2.117984 2.972316 3.460963 16 17 18 19 20 16 H 0.000000 17 H 2.292118 0.000000 18 H 2.900535 1.800048 0.000000 19 H 4.172184 2.490101 2.591537 0.000000 20 H 2.487686 4.167062 4.216743 4.882510 0.000000 21 H 4.313625 4.934800 4.496931 4.311151 2.516802 22 H 4.936377 4.313623 3.810966 2.516016 4.311250 23 H 1.800836 2.903412 2.259877 4.211578 2.595145 21 22 23 21 H 0.000000 22 H 2.509804 0.000000 23 H 3.807315 4.487790 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 -1.427639 -1.137777 -0.237808 2 8 0 -2.076968 0.004089 0.273658 3 6 0 -1.421843 1.141915 -0.239445 4 6 0 -0.290739 0.703658 -1.101624 5 6 0 -0.293418 -0.706404 -1.099368 6 1 0 0.067438 1.343483 -1.911665 7 1 0 0.065004 -1.350219 -1.906134 8 8 0 -1.879323 2.222257 0.097147 9 8 0 -1.890783 -2.215481 0.099493 10 6 0 1.363184 -1.357802 0.140661 11 6 0 0.959247 -0.755193 1.441802 12 6 0 0.970700 0.766546 1.435728 13 6 0 1.376639 1.353200 0.127874 14 6 0 2.309926 0.688147 -0.666582 15 6 0 2.303575 -0.709072 -0.659002 16 1 0 -0.036216 1.160598 1.742642 17 1 0 -0.054747 -1.131441 1.747028 18 1 0 1.681551 -1.126928 2.221816 19 1 0 1.199466 -2.443406 0.042241 20 1 0 1.221703 2.438996 0.018717 21 1 0 2.921096 1.237811 -1.396738 22 1 0 2.910522 -1.271931 -1.382635 23 1 0 1.702984 1.132811 2.208928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200232 0.8811911 0.6755985 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 470.5805127656 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001878 -0.000005 0.001910 Ang= 0.31 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) = -0.504178518946E-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 -0.000029423 0.000020455 -0.000026514 2 8 0.000035350 -0.000039510 -0.000004088 3 6 -0.000027676 0.000008886 -0.000066141 4 6 0.000024725 0.000088111 0.000008873 5 6 0.000001120 -0.000056750 0.000018920 6 1 0.000055574 0.000003956 0.000036693 7 1 -0.000046350 -0.000031025 0.000043376 8 8 -0.000001047 -0.000010318 -0.000009752 9 8 -0.000035024 0.000019573 0.000022640 10 6 0.000018167 0.000126881 -0.000164636 11 6 0.000172738 -0.000010201 -0.000122941 12 6 -0.000121008 0.000153330 0.000092819 13 6 0.000039855 -0.000045151 -0.000166962 14 6 0.000192158 -0.000518929 -0.000048017 15 6 -0.000236536 0.000369015 0.000219182 16 1 0.000011588 -0.000017395 0.000018809 17 1 -0.000047380 -0.000120947 0.000059329 18 1 0.000013611 -0.000000178 -0.000003975 19 1 0.000010924 0.000006655 0.000004304 20 1 0.000030885 0.000008725 0.000011969 21 1 -0.000000636 -0.000022630 0.000005209 22 1 -0.000014774 0.000002024 0.000004453 23 1 -0.000046840 0.000065422 0.000066454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518929 RMS 0.000106580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487267 RMS 0.000053291 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 21 22 23 24 25 26 27 28 29 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 --- -0.08439 0.00090 0.00628 0.00754 0.01072 Eigenvalues --- 0.01125 0.01365 0.01566 0.01716 0.01895 Eigenvalues --- 0.02008 0.02256 0.02580 0.03012 0.03288 Eigenvalues --- 0.03555 0.03736 0.04018 0.04228 0.04805 Eigenvalues --- 0.05209 0.05305 0.05932 0.05995 0.06806 Eigenvalues --- 0.07380 0.07964 0.08150 0.08535 0.09908 Eigenvalues --- 0.10766 0.11000 0.12747 0.13078 0.13229 Eigenvalues --- 0.13805 0.15127 0.16135 0.20109 0.24674 Eigenvalues --- 0.26653 0.28563 0.28878 0.30064 0.30642 Eigenvalues --- 0.31103 0.32672 0.33231 0.33786 0.34652 Eigenvalues --- 0.35218 0.35694 0.36467 0.37802 0.40249 Eigenvalues --- 0.41250 0.43966 0.47646 0.67179 0.70693 Eigenvalues --- 0.75709 1.19221 1.20612 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24671 0.21877 -0.21518 0.19869 -0.19740 D24 D8 D39 D73 D21 1 0.17516 0.17273 0.16902 0.16676 -0.16650 RFO step: Lambda0=5.223502739D-08 Lambda=-2.83379422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232608 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 -0.00004 0.00000 -0.00005 -0.00005 2.66378 R2 2.81235 -0.00003 0.00000 -0.00006 -0.00006 2.81229 R3 2.30649 -0.00003 0.00000 -0.00002 -0.00002 2.30647 R4 4.56064 0.00002 0.00000 0.00316 0.00316 4.56380 R5 2.66385 0.00003 0.00000 0.00001 0.00001 2.66386 R6 5.19232 0.00000 0.00000 0.01262 0.01261 5.20493 R7 2.81234 -0.00004 0.00000 -0.00011 -0.00011 2.81223 R8 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 R9 2.66464 -0.00002 0.00000 0.00012 0.00012 2.66476 R10 2.06477 -0.00007 0.00000 0.00004 0.00004 2.06481 R11 2.06477 -0.00003 0.00000 -0.00014 -0.00014 2.06463 R12 5.00276 -0.00004 0.00000 -0.00261 -0.00261 5.00015 R13 4.58028 0.00002 0.00000 -0.00034 -0.00034 4.57994 R14 4.73497 0.00001 0.00000 -0.00265 -0.00265 4.73232 R15 2.81517 0.00004 0.00000 0.00003 0.00003 2.81520 R16 2.63523 -0.00009 0.00000 -0.00019 -0.00019 2.63504 R17 2.08301 0.00001 0.00000 -0.00010 -0.00010 2.08291 R18 2.87577 0.00017 0.00000 0.00060 0.00060 2.87637 R19 2.12366 0.00014 0.00000 0.00041 0.00041 2.12406 R20 2.12821 0.00001 0.00000 0.00003 0.00003 2.12824 R21 2.81527 -0.00004 0.00000 -0.00003 -0.00003 2.81524 R22 2.12403 0.00001 0.00000 0.00001 0.00001 2.12405 R23 2.12813 0.00003 0.00000 0.00008 0.00008 2.12821 R24 2.63512 -0.00010 0.00000 -0.00007 -0.00007 2.63505 R25 2.08288 -0.00001 0.00000 0.00005 0.00005 2.08293 R26 2.64043 -0.00049 0.00000 -0.00107 -0.00107 2.63935 R27 2.07766 -0.00002 0.00000 0.00007 0.00007 2.07773 R28 2.07770 -0.00001 0.00000 0.00004 0.00004 2.07774 A1 1.90320 0.00000 0.00000 0.00006 0.00006 1.90326 A2 2.02660 -0.00002 0.00000 -0.00022 -0.00022 2.02637 A3 2.35338 0.00002 0.00000 0.00016 0.00016 2.35355 A4 1.61262 0.00001 0.00000 -0.00018 -0.00019 1.61243 A5 1.56169 0.00000 0.00000 -0.00283 -0.00283 1.55887 A6 1.88357 -0.00001 0.00000 -0.00002 -0.00002 1.88354 A7 1.75862 0.00000 0.00000 0.00135 0.00135 1.75997 A8 1.90329 0.00001 0.00000 0.00002 0.00002 1.90330 A9 2.02626 -0.00001 0.00000 -0.00001 -0.00001 2.02625 A10 2.35364 0.00000 0.00000 0.00000 0.00000 2.35363 A11 1.86723 -0.00001 0.00000 0.00001 0.00001 1.86724 A12 2.10157 0.00002 0.00000 -0.00005 -0.00005 2.10153 A13 2.19863 -0.00001 0.00000 0.00024 0.00024 2.19887 A14 1.86735 0.00002 0.00000 -0.00006 -0.00006 1.86729 A15 2.10211 0.00000 0.00000 -0.00071 -0.00071 2.10140 A16 2.19867 -0.00002 0.00000 0.00027 0.00027 2.19895 A17 1.35313 -0.00002 0.00000 0.00074 0.00074 1.35387 A18 1.10852 0.00001 0.00000 0.00039 0.00038 1.10890 A19 1.40143 0.00001 0.00000 0.00127 0.00127 1.40270 A20 2.20318 -0.00003 0.00000 -0.00049 -0.00049 2.20270 A21 1.44595 0.00003 0.00000 0.00162 0.00162 1.44758 A22 2.08923 -0.00002 0.00000 -0.00011 -0.00011 2.08912 A23 2.02206 0.00000 0.00000 -0.00016 -0.00016 2.02190 A24 2.10264 0.00003 0.00000 0.00029 0.00029 2.10293 A25 1.98119 -0.00002 0.00000 0.00013 0.00013 1.98132 A26 1.92458 0.00001 0.00000 0.00000 0.00000 1.92457 A27 1.87288 0.00001 0.00000 0.00001 0.00002 1.87289 A28 1.92055 -0.00001 0.00000 0.00010 0.00010 1.92065 A29 1.90499 0.00001 0.00000 0.00022 0.00022 1.90521 A30 1.85467 0.00001 0.00000 -0.00051 -0.00051 1.85416 A31 1.98158 -0.00014 0.00000 -0.00051 -0.00051 1.98107 A32 1.92063 0.00004 0.00000 -0.00020 -0.00020 1.92043 A33 1.90432 0.00008 0.00000 0.00088 0.00088 1.90520 A34 1.92385 0.00007 0.00000 0.00059 0.00059 1.92444 A35 1.87286 0.00000 0.00000 -0.00011 -0.00011 1.87275 A36 1.85566 -0.00005 0.00000 -0.00066 -0.00066 1.85500 A37 2.08831 0.00004 0.00000 0.00052 0.00052 2.08883 A38 2.02257 -0.00006 0.00000 -0.00044 -0.00044 2.02213 A39 2.10306 0.00001 0.00000 -0.00006 -0.00006 2.10300 A40 1.14061 -0.00004 0.00000 0.00120 0.00120 1.14181 A41 1.81959 0.00007 0.00000 -0.00096 -0.00096 1.81863 A42 1.60558 -0.00003 0.00000 -0.00067 -0.00067 1.60491 A43 2.06098 0.00010 0.00000 0.00041 0.00041 2.06139 A44 2.10828 -0.00005 0.00000 -0.00040 -0.00040 2.10787 A45 2.10141 -0.00006 0.00000 -0.00008 -0.00008 2.10133 A46 2.06164 0.00004 0.00000 -0.00007 -0.00007 2.06157 A47 2.10776 -0.00001 0.00000 0.00000 0.00000 2.10776 A48 2.10116 -0.00003 0.00000 0.00014 0.00014 2.10130 A49 1.86585 -0.00002 0.00000 -0.00144 -0.00145 1.86440 A50 1.96066 -0.00002 0.00000 -0.00374 -0.00374 1.95693 D1 0.01607 0.00000 0.00000 -0.00052 -0.00052 0.01555 D2 -3.12359 0.00002 0.00000 -0.00031 -0.00031 -3.12389 D3 -0.01103 0.00001 0.00000 0.00105 0.00105 -0.00997 D4 -2.68366 0.00002 0.00000 0.00188 0.00188 -2.68178 D5 3.12812 -0.00001 0.00000 0.00078 0.00078 3.12890 D6 0.45548 0.00000 0.00000 0.00161 0.00161 0.45709 D7 -1.55551 0.00000 0.00000 -0.00338 -0.00338 -1.55889 D8 2.05504 0.00001 0.00000 -0.00256 -0.00256 2.05249 D9 0.06218 0.00001 0.00000 0.00492 0.00492 0.06710 D10 2.41594 0.00003 0.00000 0.00494 0.00494 2.42088 D11 -0.01498 -0.00001 0.00000 -0.00018 -0.00018 -0.01516 D12 3.12429 -0.00001 0.00000 0.00023 0.00023 3.12453 D13 1.08770 0.00000 0.00000 -0.00285 -0.00286 1.08484 D14 -2.05622 0.00000 0.00000 -0.00244 -0.00244 -2.05866 D15 -0.33086 0.00001 0.00000 0.00362 0.00362 -0.32724 D16 0.00807 0.00001 0.00000 0.00084 0.00084 0.00892 D17 2.67938 0.00000 0.00000 0.00129 0.00129 2.68068 D18 -3.13058 0.00001 0.00000 0.00032 0.00032 -3.13026 D19 -0.45927 -0.00001 0.00000 0.00076 0.00076 -0.45850 D20 0.00175 -0.00001 0.00000 -0.00112 -0.00112 0.00062 D21 2.64099 -0.00002 0.00000 -0.00236 -0.00235 2.63864 D22 -2.63591 0.00000 0.00000 -0.00150 -0.00150 -2.63741 D23 0.00334 -0.00001 0.00000 -0.00273 -0.00273 0.00061 D24 2.28812 0.00006 0.00000 -0.00082 -0.00082 2.28730 D25 -1.41856 0.00004 0.00000 -0.00037 -0.00037 -1.41893 D26 -1.75902 -0.00005 0.00000 -0.00132 -0.00132 -1.76034 D27 -1.39794 -0.00005 0.00000 -0.00199 -0.00199 -1.39993 D28 1.94601 -0.00005 0.00000 -0.00016 -0.00016 1.94585 D29 2.30708 -0.00005 0.00000 -0.00082 -0.00082 2.30626 D30 -1.03565 -0.00005 0.00000 0.00171 0.00171 -1.03394 D31 0.96623 0.00003 0.00000 0.00262 0.00262 0.96885 D32 3.09716 -0.00002 0.00000 0.00213 0.00213 3.09929 D33 0.19271 0.00002 0.00000 0.00367 0.00367 0.19637 D34 -1.93336 0.00003 0.00000 0.00268 0.00268 -1.93068 D35 -1.24278 -0.00001 0.00000 0.00006 0.00006 -1.24271 D36 0.92126 -0.00004 0.00000 0.00029 0.00029 0.92156 D37 2.93413 -0.00002 0.00000 -0.00031 -0.00031 2.93383 D38 0.57071 -0.00001 0.00000 0.00196 0.00196 0.57267 D39 2.73475 -0.00003 0.00000 0.00219 0.00219 2.73693 D40 -1.53557 -0.00001 0.00000 0.00159 0.00159 -1.53398 D41 -2.95999 0.00001 0.00000 0.00209 0.00209 -2.95790 D42 -0.79595 -0.00001 0.00000 0.00232 0.00232 -0.79363 D43 1.21692 0.00000 0.00000 0.00172 0.00172 1.21864 D44 1.63188 -0.00001 0.00000 0.00101 0.00101 1.63289 D45 -1.34024 -0.00001 0.00000 0.00054 0.00054 -1.33970 D46 -0.60033 0.00000 0.00000 0.00061 0.00061 -0.59973 D47 2.71073 0.00001 0.00000 0.00013 0.00014 2.71087 D48 2.94852 -0.00001 0.00000 0.00058 0.00057 2.94909 D49 -0.02360 0.00000 0.00000 0.00010 0.00010 -0.02350 D50 0.00528 -0.00003 0.00000 -0.00331 -0.00331 0.00197 D51 2.17090 -0.00001 0.00000 -0.00306 -0.00306 2.16784 D52 -2.08256 0.00000 0.00000 -0.00345 -0.00345 -2.08601 D53 -2.16095 -0.00002 0.00000 -0.00348 -0.00348 -2.16442 D54 0.00467 0.00000 0.00000 -0.00323 -0.00323 0.00144 D55 2.03440 0.00002 0.00000 -0.00362 -0.00362 2.03078 D56 2.09336 -0.00003 0.00000 -0.00305 -0.00305 2.09031 D57 -2.02421 -0.00001 0.00000 -0.00280 -0.00280 -2.02701 D58 0.00552 0.00001 0.00000 -0.00320 -0.00320 0.00233 D59 -0.73490 0.00000 0.00000 -0.00364 -0.00364 -0.73854 D60 -1.29858 0.00001 0.00000 -0.00205 -0.00205 -1.30063 D61 1.46377 -0.00003 0.00000 -0.00341 -0.00341 1.46036 D62 0.90009 -0.00002 0.00000 -0.00181 -0.00181 0.89828 D63 -2.75920 -0.00001 0.00000 -0.00338 -0.00338 -2.76258 D64 2.96030 0.00000 0.00000 -0.00178 -0.00178 2.95852 D65 -0.57839 0.00004 0.00000 0.00266 0.00266 -0.57573 D66 2.95217 0.00005 0.00000 0.00264 0.00264 2.95481 D67 -2.74226 0.00003 0.00000 0.00284 0.00284 -2.73942 D68 0.78831 0.00004 0.00000 0.00282 0.00282 0.79112 D69 1.52728 0.00005 0.00000 0.00337 0.00338 1.53065 D70 -1.22534 0.00006 0.00000 0.00335 0.00335 -1.22199 D71 2.23334 0.00007 0.00000 -0.00063 -0.00063 2.23271 D72 0.60027 0.00006 0.00000 0.00010 0.00010 0.60038 D73 -2.71003 0.00003 0.00000 -0.00039 -0.00039 -2.71043 D74 -1.31538 0.00005 0.00000 -0.00068 -0.00068 -1.31606 D75 -2.94845 0.00003 0.00000 0.00005 0.00005 -2.94840 D76 0.02443 0.00001 0.00000 -0.00044 -0.00045 0.02399 D77 -1.20914 -0.00001 0.00000 -0.00242 -0.00242 -1.21156 D78 1.76365 -0.00001 0.00000 -0.00197 -0.00197 1.76168 D79 0.00179 -0.00002 0.00000 -0.00149 -0.00149 0.00030 D80 2.97457 -0.00002 0.00000 -0.00103 -0.00103 2.97354 D81 -2.97178 0.00001 0.00000 -0.00096 -0.00096 -2.97274 D82 0.00100 0.00001 0.00000 -0.00050 -0.00051 0.00050 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010004 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-1.390767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608484 -1.730438 0.168442 2 8 0 -2.260456 -1.210196 1.304789 3 6 0 -2.612450 0.126616 1.028824 4 6 0 -2.144863 0.479558 -0.339180 5 6 0 -1.523359 -0.668991 -0.871184 6 1 0 -2.651588 1.259317 -0.912841 7 1 0 -1.463646 -0.934870 -1.929210 8 8 0 -3.207211 0.719043 1.914831 9 8 0 -1.253469 -2.896027 0.239609 10 6 0 0.617661 -0.318145 -0.851415 11 6 0 0.833553 -0.147332 0.612667 12 6 0 0.164683 1.094619 1.184500 13 6 0 -0.575871 1.892349 0.167352 14 6 0 -0.106468 1.944712 -1.144631 15 6 0 0.508623 0.805851 -1.669403 16 1 0 -0.519855 0.809000 2.029010 17 1 0 0.486398 -1.061588 1.166752 18 1 0 1.944934 -0.079697 0.781838 19 1 0 0.926997 -1.288554 -1.272760 20 1 0 -1.223468 2.692212 0.562029 21 1 0 -0.355512 2.793422 -1.797728 22 1 0 0.750001 0.747514 -2.740485 23 1 0 0.951450 1.766592 1.629220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409611 0.000000 3 C 2.279661 1.409653 0.000000 4 C 2.330121 2.360352 1.488166 0.000000 5 C 1.488199 2.360311 2.330051 1.410128 0.000000 6 H 3.346023 3.342058 2.248244 1.092648 2.234504 7 H 2.248121 3.342074 3.346112 2.234470 1.092555 8 O 3.406722 2.233933 1.220540 2.503298 3.538908 9 O 1.220533 2.233978 3.406767 3.538949 2.503276 10 C 2.826730 3.705203 3.763871 2.920660 2.169666 11 C 2.943995 3.343890 3.481834 3.189038 2.833544 12 C 3.486752 3.347826 2.945119 2.834414 3.191495 13 C 3.767078 3.709093 2.829770 2.171241 2.921772 14 C 4.181739 4.537925 3.782766 2.636376 2.985598 15 C 3.780552 4.536304 4.181253 2.986126 2.634628 16 H 3.331002 2.762488 2.417638 2.890935 3.406259 17 H 2.415061 2.754333 3.321703 3.400956 2.889021 18 H 3.965852 4.385979 4.568733 4.277370 3.887005 19 H 2.949743 4.099970 4.452828 3.665258 2.559173 20 H 4.456790 4.105585 2.954564 2.560661 3.666295 21 H 5.089310 5.411412 4.493887 3.268503 3.769703 22 H 4.490496 5.409225 5.089133 3.770717 3.266335 23 H 4.573440 4.391226 3.968801 3.888214 4.278874 6 7 8 9 10 6 H 0.000000 7 H 2.694191 0.000000 8 O 2.931951 4.533442 0.000000 9 O 4.533185 2.931568 4.437590 0.000000 10 C 3.630448 2.423599 4.832962 3.367037 0.000000 11 C 4.056111 3.515463 4.332898 3.471334 1.489739 12 C 3.515301 4.057766 3.470462 4.339266 2.519135 13 C 2.424077 3.629998 3.369611 4.836621 2.710847 14 C 2.645964 3.278641 4.525171 5.163767 2.393922 15 C 3.280998 2.643379 5.163495 4.522521 1.394403 16 H 3.660814 4.427113 2.691284 4.179399 3.295641 17 H 4.422472 3.661108 4.168095 2.692936 2.154748 18 H 5.078672 4.438415 5.335378 4.295988 2.118024 19 H 4.407658 2.504235 5.593107 3.102525 1.102231 20 H 2.503589 4.406777 3.107846 5.597614 3.801293 21 H 2.899736 3.891710 5.120384 6.109575 3.394764 22 H 3.895258 2.896346 6.110017 5.115687 2.172954 23 H 4.438613 5.078682 4.298069 5.341602 3.257467 11 12 13 14 15 11 C 0.000000 12 C 1.522111 0.000000 13 C 2.518944 1.489758 0.000000 14 C 2.889357 2.494199 1.394410 0.000000 15 C 2.494389 2.889021 2.393799 1.396685 0.000000 16 H 2.179980 1.123997 2.154658 3.395987 3.838754 17 H 1.124006 2.180148 3.294382 3.838206 3.395820 18 H 1.126216 2.170357 3.258990 3.466665 2.975864 19 H 2.205891 3.506959 3.801404 3.396833 2.172301 20 H 3.506695 2.206068 1.102240 2.172356 3.396732 21 H 3.983957 3.471342 2.173024 1.099485 2.171091 22 H 3.471507 3.983539 3.394716 2.171077 1.099492 23 H 2.170342 1.126200 2.117919 2.974082 3.464106 16 17 18 19 20 16 H 0.000000 17 H 2.292407 0.000000 18 H 2.901794 1.799888 0.000000 19 H 4.170707 2.489350 2.592085 0.000000 20 H 2.488693 4.168974 4.215515 4.882360 0.000000 21 H 4.313800 4.935388 4.494555 4.310794 2.516356 22 H 4.936031 4.313797 3.810368 2.516171 4.310803 23 H 1.800432 2.903231 2.261382 4.213787 2.593441 21 22 23 21 H 0.000000 22 H 2.509320 0.000000 23 H 3.808740 4.491483 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 -1.426109 -1.138886 -0.238109 2 8 0 -2.077338 0.001831 0.273427 3 6 0 -1.423760 1.140774 -0.239183 4 6 0 -0.291595 0.704481 -1.100861 5 6 0 -0.292712 -0.705646 -1.099764 6 1 0 0.066706 1.345590 -1.909860 7 1 0 0.065012 -1.348599 -1.907428 8 8 0 -1.882837 2.220335 0.097736 9 8 0 -1.887701 -2.217252 0.099172 10 6 0 1.367218 -1.356416 0.136595 11 6 0 0.962809 -0.758748 1.439886 12 6 0 0.967718 0.763354 1.437754 13 6 0 1.373434 1.354419 0.131838 14 6 0 2.308371 0.693847 -0.664351 15 6 0 2.305243 -0.702832 -0.661715 16 1 0 -0.041409 1.152071 1.744236 17 1 0 -0.049172 -1.140322 1.745967 18 1 0 1.687707 -1.129637 2.217913 19 1 0 1.206006 -2.442066 0.035162 20 1 0 1.216388 2.440275 0.026076 21 1 0 2.918258 1.247440 -1.392666 22 1 0 2.913015 -1.261869 -1.387644 23 1 0 1.696797 1.131721 2.213045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200705 0.8810198 0.6755162 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 470.5694556990 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000826 -0.000028 -0.000783 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) = -0.504193682876E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.000042532 0.000001212 0.000016575 2 8 0.000017482 -0.000002776 0.000016834 3 6 0.000023583 0.000015709 0.000000422 4 6 0.000038102 0.000060648 -0.000031687 5 6 -0.000008126 0.000010666 0.000032994 6 1 0.000060978 -0.000027027 0.000031819 7 1 -0.000011733 0.000012689 -0.000026071 8 8 -0.000020648 -0.000008514 -0.000012299 9 8 -0.000006924 -0.000013458 -0.000002347 10 6 -0.000021736 -0.000033106 0.000006965 11 6 0.000119855 0.000028180 0.000066496 12 6 0.000011287 -0.000029459 -0.000029126 13 6 -0.000038970 -0.000016938 -0.000011016 14 6 -0.000105662 0.000018922 0.000066822 15 6 0.000055644 -0.000026375 -0.000046760 16 1 -0.000022550 -0.000010534 -0.000021173 17 1 -0.000063690 0.000008033 -0.000014464 18 1 -0.000005379 0.000046636 -0.000011926 19 1 0.000021037 -0.000011126 -0.000023844 20 1 0.000007463 0.000002240 -0.000012834 21 1 -0.000002383 0.000000244 0.000004602 22 1 -0.000003609 -0.000005239 -0.000001916 23 1 -0.000001491 -0.000020628 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119855 RMS 0.000032915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080636 RMS 0.000015710 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 21 22 23 24 25 26 27 28 29 30 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 --- -0.08473 0.00005 0.00645 0.00803 0.01049 Eigenvalues --- 0.01112 0.01351 0.01563 0.01716 0.01887 Eigenvalues --- 0.02003 0.02206 0.02584 0.03013 0.03281 Eigenvalues --- 0.03563 0.03718 0.04003 0.04195 0.04803 Eigenvalues --- 0.05137 0.05306 0.05933 0.05996 0.06820 Eigenvalues --- 0.07382 0.07970 0.08159 0.08554 0.09901 Eigenvalues --- 0.10774 0.11001 0.12732 0.13081 0.13230 Eigenvalues --- 0.13799 0.15113 0.16084 0.20108 0.24668 Eigenvalues --- 0.26743 0.28543 0.28899 0.30069 0.30642 Eigenvalues --- 0.31103 0.32679 0.33230 0.33820 0.34667 Eigenvalues --- 0.35222 0.35694 0.36467 0.37841 0.40243 Eigenvalues --- 0.41175 0.43965 0.47683 0.67171 0.70691 Eigenvalues --- 0.75708 1.19220 1.20612 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24763 0.21814 -0.21450 0.19846 -0.19614 D24 D8 D39 D21 D73 1 0.17430 0.17241 0.16951 -0.16797 0.16650 RFO step: Lambda0=5.286522123D-10 Lambda=-7.89106619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03314800 RMS(Int)= 0.00076208 Iteration 2 RMS(Cart)= 0.00089221 RMS(Int)= 0.00026476 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00026476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66378 -0.00001 0.00000 0.00008 0.00031 2.66409 R2 2.81229 0.00002 0.00000 0.00220 0.00224 2.81453 R3 2.30647 0.00001 0.00000 0.00005 0.00005 2.30652 R4 4.56380 0.00000 0.00000 0.04363 0.04379 4.60759 R5 2.66386 0.00000 0.00000 -0.00037 -0.00054 2.66332 R6 5.20493 -0.00001 0.00000 0.18416 0.18374 5.38867 R7 2.81223 -0.00001 0.00000 -0.00070 -0.00061 2.81162 R8 2.30649 0.00000 0.00000 0.00002 0.00002 2.30650 R9 2.66476 0.00000 0.00000 -0.00103 -0.00079 2.66397 R10 2.06481 -0.00005 0.00000 0.00007 0.00003 2.06483 R11 2.06463 0.00003 0.00000 0.00144 0.00178 2.06641 R12 5.00015 -0.00008 0.00000 -0.03672 -0.03661 4.96354 R13 4.57994 0.00000 0.00000 -0.03173 -0.03203 4.54791 R14 4.73232 0.00002 0.00000 -0.06008 -0.05984 4.67248 R15 2.81520 0.00003 0.00000 -0.00068 -0.00093 2.81427 R16 2.63504 0.00001 0.00000 0.00175 0.00170 2.63674 R17 2.08291 0.00002 0.00000 0.00057 0.00056 2.08348 R18 2.87637 -0.00005 0.00000 -0.00376 -0.00375 2.87263 R19 2.12406 0.00001 0.00000 -0.00249 -0.00246 2.12161 R20 2.12824 0.00000 0.00000 0.00035 0.00035 2.12859 R21 2.81524 0.00000 0.00000 0.00142 0.00149 2.81672 R22 2.12405 0.00000 0.00000 -0.00003 -0.00003 2.12402 R23 2.12821 -0.00001 0.00000 -0.00109 -0.00109 2.12712 R24 2.63505 -0.00003 0.00000 0.00022 0.00026 2.63532 R25 2.08293 -0.00001 0.00000 0.00016 0.00016 2.08309 R26 2.63935 0.00006 0.00000 0.00613 0.00610 2.64545 R27 2.07773 0.00000 0.00000 -0.00018 -0.00018 2.07755 R28 2.07774 0.00000 0.00000 -0.00043 -0.00043 2.07731 A1 1.90326 0.00000 0.00000 0.00150 0.00152 1.90478 A2 2.02637 -0.00001 0.00000 -0.00069 -0.00040 2.02598 A3 2.35355 0.00000 0.00000 -0.00081 -0.00112 2.35243 A4 1.61243 -0.00001 0.00000 -0.00052 -0.00127 1.61116 A5 1.55887 0.00001 0.00000 -0.04681 -0.04651 1.51236 A6 1.88354 0.00000 0.00000 -0.00046 -0.00041 1.88313 A7 1.75997 -0.00001 0.00000 0.02273 0.02188 1.78185 A8 1.90330 0.00001 0.00000 -0.00086 -0.00091 1.90239 A9 2.02625 0.00000 0.00000 0.00093 0.00096 2.02720 A10 2.35363 0.00000 0.00000 -0.00008 -0.00005 2.35358 A11 1.86724 0.00000 0.00000 0.00292 0.00300 1.87024 A12 2.10153 -0.00002 0.00000 0.00384 0.00370 2.10523 A13 2.19887 0.00001 0.00000 -0.00362 -0.00346 2.19540 A14 1.86729 -0.00001 0.00000 -0.00305 -0.00324 1.86405 A15 2.10140 0.00000 0.00000 0.00173 0.00203 2.10343 A16 2.19895 0.00000 0.00000 -0.00079 -0.00084 2.19811 A17 1.35387 0.00000 0.00000 0.01090 0.01016 1.36403 A18 1.10890 0.00000 0.00000 0.01118 0.01092 1.11982 A19 1.40270 0.00002 0.00000 0.02395 0.02390 1.42660 A20 2.20270 -0.00001 0.00000 0.00094 0.00028 2.20298 A21 1.44758 0.00000 0.00000 0.02027 0.02035 1.46792 A22 2.08912 0.00000 0.00000 -0.00448 -0.00435 2.08477 A23 2.02190 0.00002 0.00000 0.00316 0.00322 2.02512 A24 2.10293 -0.00002 0.00000 -0.00141 -0.00154 2.10139 A25 1.98132 -0.00001 0.00000 -0.00285 -0.00322 1.97810 A26 1.92457 0.00001 0.00000 -0.00292 -0.00338 1.92120 A27 1.87289 0.00000 0.00000 -0.00305 -0.00270 1.87019 A28 1.92065 -0.00003 0.00000 0.01037 0.01089 1.93154 A29 1.90521 0.00001 0.00000 -0.00555 -0.00567 1.89954 A30 1.85416 0.00002 0.00000 0.00402 0.00406 1.85822 A31 1.98107 0.00003 0.00000 0.00522 0.00488 1.98595 A32 1.92043 -0.00001 0.00000 0.00221 0.00238 1.92281 A33 1.90520 -0.00002 0.00000 -0.00903 -0.00901 1.89620 A34 1.92444 -0.00002 0.00000 -0.00400 -0.00401 1.92042 A35 1.87275 0.00000 0.00000 0.00060 0.00083 1.87358 A36 1.85500 0.00001 0.00000 0.00485 0.00481 1.85981 A37 2.08883 -0.00001 0.00000 0.00197 0.00197 2.09079 A38 2.02213 0.00001 0.00000 0.00036 0.00039 2.02251 A39 2.10300 -0.00001 0.00000 -0.00050 -0.00048 2.10252 A40 1.14181 -0.00002 0.00000 0.01835 0.01825 1.16005 A41 1.81863 0.00002 0.00000 -0.01427 -0.01446 1.80417 A42 1.60491 0.00000 0.00000 -0.00333 -0.00316 1.60176 A43 2.06139 0.00001 0.00000 -0.00129 -0.00141 2.05998 A44 2.10787 0.00000 0.00000 0.00069 0.00082 2.10869 A45 2.10133 0.00000 0.00000 0.00073 0.00070 2.10203 A46 2.06157 -0.00002 0.00000 -0.00065 -0.00079 2.06078 A47 2.10776 0.00001 0.00000 0.00113 0.00121 2.10897 A48 2.10130 0.00001 0.00000 -0.00026 -0.00022 2.10108 A49 1.86440 0.00000 0.00000 -0.02482 -0.02616 1.83824 A50 1.95693 0.00001 0.00000 -0.05928 -0.05917 1.89776 D1 0.01555 0.00001 0.00000 -0.00680 -0.00687 0.00868 D2 -3.12389 0.00001 0.00000 -0.00704 -0.00712 -3.13102 D3 -0.00997 -0.00001 0.00000 0.01258 0.01269 0.00272 D4 -2.68178 0.00000 0.00000 0.01692 0.01692 -2.66486 D5 3.12890 -0.00001 0.00000 0.01288 0.01301 -3.14128 D6 0.45709 0.00000 0.00000 0.01722 0.01724 0.47433 D7 -1.55889 0.00000 0.00000 -0.05378 -0.05387 -1.61276 D8 2.05249 0.00000 0.00000 -0.04944 -0.04964 2.00284 D9 0.06710 -0.00001 0.00000 0.07578 0.07553 0.14263 D10 2.42088 0.00000 0.00000 0.07276 0.07336 2.49424 D11 -0.01516 0.00000 0.00000 -0.00122 -0.00123 -0.01639 D12 3.12453 -0.00001 0.00000 -0.00234 -0.00212 3.12241 D13 1.08484 0.00000 0.00000 -0.04051 -0.04106 1.04378 D14 -2.05866 -0.00001 0.00000 -0.04164 -0.04195 -2.10061 D15 -0.32724 0.00000 0.00000 0.05552 0.05547 -0.27178 D16 0.00892 0.00000 0.00000 0.00915 0.00926 0.01818 D17 2.68068 -0.00001 0.00000 0.01388 0.01430 2.69497 D18 -3.13026 0.00001 0.00000 0.01057 0.01038 -3.11988 D19 -0.45850 0.00000 0.00000 0.01530 0.01542 -0.44308 D20 0.00062 0.00000 0.00000 -0.01286 -0.01298 -0.01236 D21 2.63864 0.00000 0.00000 -0.01669 -0.01657 2.62207 D22 -2.63741 0.00003 0.00000 -0.02068 -0.02099 -2.65840 D23 0.00061 0.00002 0.00000 -0.02451 -0.02458 -0.02397 D24 2.28730 0.00000 0.00000 -0.01397 -0.01433 2.27297 D25 -1.41893 -0.00002 0.00000 -0.00585 -0.00591 -1.42484 D26 -1.76034 -0.00001 0.00000 -0.00845 -0.00823 -1.76857 D27 -1.39993 -0.00002 0.00000 -0.01499 -0.01511 -1.41504 D28 1.94585 0.00000 0.00000 -0.00280 -0.00271 1.94314 D29 2.30626 -0.00001 0.00000 -0.00935 -0.00958 2.29667 D30 -1.03394 0.00001 0.00000 0.03338 0.03378 -1.00016 D31 0.96885 0.00001 0.00000 0.03873 0.03886 1.00771 D32 3.09929 0.00001 0.00000 0.03559 0.03585 3.13514 D33 0.19637 0.00000 0.00000 0.03928 0.03970 0.23607 D34 -1.93068 0.00001 0.00000 0.02879 0.02903 -1.90166 D35 -1.24271 0.00003 0.00000 0.00966 0.00977 -1.23294 D36 0.92156 -0.00001 0.00000 0.01895 0.01912 0.94068 D37 2.93383 0.00003 0.00000 0.02050 0.02068 2.95451 D38 0.57267 0.00002 0.00000 0.03595 0.03585 0.60851 D39 2.73693 -0.00002 0.00000 0.04525 0.04520 2.78213 D40 -1.53398 0.00001 0.00000 0.04679 0.04676 -1.48722 D41 -2.95790 0.00001 0.00000 0.02840 0.02848 -2.92942 D42 -0.79363 -0.00003 0.00000 0.03769 0.03783 -0.75580 D43 1.21864 0.00001 0.00000 0.03924 0.03939 1.25803 D44 1.63289 -0.00002 0.00000 0.00524 0.00478 1.63766 D45 -1.33970 -0.00001 0.00000 0.00381 0.00343 -1.33627 D46 -0.59973 0.00000 0.00000 -0.00729 -0.00713 -0.60686 D47 2.71087 0.00000 0.00000 -0.00872 -0.00847 2.70240 D48 2.94909 -0.00001 0.00000 -0.00036 -0.00046 2.94863 D49 -0.02350 0.00000 0.00000 -0.00179 -0.00180 -0.02530 D50 0.00197 -0.00001 0.00000 -0.04500 -0.04507 -0.04309 D51 2.16784 -0.00002 0.00000 -0.04472 -0.04490 2.12294 D52 -2.08601 -0.00002 0.00000 -0.04284 -0.04297 -2.12898 D53 -2.16442 0.00001 0.00000 -0.04708 -0.04667 -2.21110 D54 0.00144 0.00000 0.00000 -0.04679 -0.04651 -0.04507 D55 2.03078 0.00000 0.00000 -0.04491 -0.04458 1.98620 D56 2.09031 -0.00001 0.00000 -0.05460 -0.05446 2.03585 D57 -2.02701 -0.00002 0.00000 -0.05431 -0.05429 -2.08130 D58 0.00233 -0.00002 0.00000 -0.05243 -0.05236 -0.05004 D59 -0.73854 0.00000 0.00000 -0.05698 -0.05678 -0.79532 D60 -1.30063 0.00000 0.00000 -0.03321 -0.03237 -1.33299 D61 1.46036 -0.00003 0.00000 -0.05527 -0.05549 1.40487 D62 0.89828 -0.00002 0.00000 -0.03150 -0.03108 0.86720 D63 -2.76258 -0.00002 0.00000 -0.05413 -0.05413 -2.81671 D64 2.95852 -0.00002 0.00000 -0.03036 -0.02971 2.92881 D65 -0.57573 0.00000 0.00000 0.03172 0.03187 -0.54386 D66 2.95481 0.00000 0.00000 0.02694 0.02694 2.98175 D67 -2.73942 0.00000 0.00000 0.02805 0.02824 -2.71118 D68 0.79112 0.00001 0.00000 0.02327 0.02331 0.81443 D69 1.53065 -0.00001 0.00000 0.02404 0.02417 1.55482 D70 -1.22199 0.00000 0.00000 0.01927 0.01923 -1.20275 D71 2.23271 0.00001 0.00000 -0.01164 -0.01187 2.22084 D72 0.60038 0.00001 0.00000 -0.00422 -0.00428 0.59610 D73 -2.71043 0.00000 0.00000 -0.00324 -0.00345 -2.71387 D74 -1.31606 0.00001 0.00000 -0.00641 -0.00648 -1.32254 D75 -2.94840 0.00000 0.00000 0.00101 0.00112 -2.94728 D76 0.02399 -0.00001 0.00000 0.00199 0.00195 0.02593 D77 -1.21156 0.00001 0.00000 -0.02334 -0.02318 -1.23474 D78 1.76168 0.00000 0.00000 -0.02178 -0.02170 1.73998 D79 0.00030 -0.00001 0.00000 -0.00938 -0.00947 -0.00917 D80 2.97354 -0.00002 0.00000 -0.00781 -0.00799 2.96555 D81 -2.97274 0.00000 0.00000 -0.01034 -0.01031 -2.98305 D82 0.00050 -0.00001 0.00000 -0.00878 -0.00883 -0.00833 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.147220 0.001800 NO RMS Displacement 0.033398 0.001200 NO Predicted change in Energy=-4.937705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607998 -1.712131 0.210809 2 8 0 -2.285741 -1.172161 1.322818 3 6 0 -2.640827 0.155554 1.010728 4 6 0 -2.146642 0.480999 -0.354390 5 6 0 -1.516762 -0.676330 -0.855518 6 1 0 -2.635215 1.252946 -0.953810 7 1 0 -1.451097 -0.966829 -1.907673 8 8 0 -3.258913 0.763249 1.870039 9 8 0 -1.240062 -2.871009 0.317515 10 6 0 0.619738 -0.317251 -0.867644 11 6 0 0.857514 -0.154206 0.593429 12 6 0 0.159291 1.059395 1.185415 13 6 0 -0.576428 1.879032 0.181104 14 6 0 -0.109248 1.950876 -1.130898 15 6 0 0.503071 0.815278 -1.674261 16 1 0 -0.537378 0.742484 2.008552 17 1 0 0.558678 -1.088727 1.139175 18 1 0 1.968787 -0.041182 0.738592 19 1 0 0.925393 -1.283066 -1.302785 20 1 0 -1.222124 2.674015 0.588779 21 1 0 -0.356165 2.810335 -1.770447 22 1 0 0.735846 0.768976 -2.747600 23 1 0 0.933883 1.724723 1.659096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409776 0.000000 3 C 2.279222 1.409366 0.000000 4 C 2.327962 2.359092 1.487844 0.000000 5 C 1.489383 2.362694 2.332043 1.409712 0.000000 6 H 3.347118 3.344595 2.250269 1.092662 2.232197 7 H 2.251235 3.342883 3.345484 2.234430 1.093495 8 O 3.406768 2.234351 1.220549 2.502978 3.540641 9 O 1.220558 2.233868 3.406284 3.536849 2.503834 10 C 2.841048 3.737754 3.792507 2.924635 2.166498 11 C 2.941475 3.383533 3.536733 3.213534 2.830062 12 C 3.428487 3.313141 2.947559 2.832467 3.160269 13 C 3.736505 3.679000 2.814320 2.169521 2.913535 14 C 4.179000 4.528929 3.770760 2.629539 2.993182 15 C 3.794456 4.550810 4.186705 2.979057 2.641015 16 H 3.225405 2.681952 2.400966 2.870819 3.342921 17 H 2.438233 2.851562 3.435341 3.466055 2.907976 18 H 3.982966 4.440883 4.621829 4.289993 3.885055 19 H 2.982136 4.149395 4.487750 3.667257 2.555836 20 H 4.419280 4.057482 2.921199 2.560004 3.660275 21 H 5.093639 5.399243 4.472413 3.261415 3.786940 22 H 4.516822 5.428287 5.089522 3.757542 3.277671 23 H 4.513386 4.344076 3.957426 3.884664 4.253704 6 7 8 9 10 6 H 0.000000 7 H 2.690612 0.000000 8 O 2.933075 4.531278 0.000000 9 O 4.535386 2.936307 4.437784 0.000000 10 C 3.614922 2.406650 4.868914 3.374186 0.000000 11 C 4.071018 3.499365 4.406408 3.443395 1.489247 12 C 3.524630 4.033129 3.498648 4.261398 2.514402 13 C 2.432821 3.636888 3.360537 4.798115 2.711889 14 C 2.626590 3.304079 4.509598 5.160156 2.396899 15 C 3.249530 2.655025 5.168878 4.538105 1.395301 16 H 3.665663 4.369606 2.725137 4.051012 3.276349 17 H 4.479395 3.652032 4.305575 2.662164 2.150867 18 H 5.073050 4.422120 5.408894 4.299062 2.115690 19 H 4.385325 2.472569 5.635835 3.136261 1.102529 20 H 2.529001 4.420458 3.072648 5.551684 3.802801 21 H 2.878615 3.935057 5.086222 6.117068 3.398416 22 H 3.849151 2.915684 6.105795 5.152536 2.174305 23 H 4.448406 5.065020 4.306794 5.258006 3.263857 11 12 13 14 15 11 C 0.000000 12 C 1.520129 0.000000 13 C 2.521955 1.490546 0.000000 14 C 2.887785 2.496429 1.394549 0.000000 15 C 2.491576 2.890593 2.395677 1.399914 0.000000 16 H 2.179989 1.123982 2.152402 3.391114 3.827656 17 H 1.122707 2.185424 3.318728 3.852083 3.397610 18 H 1.126399 2.164532 3.236685 3.432422 2.950205 19 H 2.207841 3.502167 3.802138 3.399765 2.172417 20 H 3.510520 2.207097 1.102325 2.172260 3.398904 21 H 3.981134 3.473990 2.173566 1.099391 2.174348 22 H 3.468363 3.985645 3.395819 2.173659 1.099265 23 H 2.161447 1.125623 2.118800 2.987196 3.481948 16 17 18 19 20 16 H 0.000000 17 H 2.304449 0.000000 18 H 2.916813 1.801729 0.000000 19 H 4.148193 2.476978 2.607330 0.000000 20 H 2.493080 4.199097 4.192452 4.883475 0.000000 21 H 4.311575 4.950305 4.453294 4.314745 2.516826 22 H 4.923696 4.311551 3.785503 2.516802 4.312104 23 H 1.803198 2.885584 2.244275 4.221328 2.587490 21 22 23 21 H 0.000000 22 H 2.512859 0.000000 23 H 3.821589 4.513495 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 -1.393929 -1.158815 -0.247924 2 8 0 -2.079726 -0.041661 0.270840 3 6 0 -1.456621 1.119466 -0.228997 4 6 0 -0.308466 0.721652 -1.087580 5 6 0 -0.274213 -0.687473 -1.109513 6 1 0 0.047293 1.381897 -1.882202 7 1 0 0.092855 -1.307873 -1.931764 8 8 0 -1.948047 2.183191 0.112662 9 8 0 -1.821511 -2.252698 0.084273 10 6 0 1.423768 -1.329023 0.073277 11 6 0 1.012290 -0.812575 1.408127 12 6 0 0.919601 0.703668 1.464752 13 6 0 1.313531 1.377884 0.195115 14 6 0 2.279269 0.797742 -0.626805 15 6 0 2.332458 -0.599538 -0.694186 16 1 0 -0.118004 1.017687 1.761576 17 1 0 0.040696 -1.280911 1.719796 18 1 0 1.785787 -1.157618 2.150705 19 1 0 1.306126 -2.414061 -0.083002 20 1 0 1.111932 2.460339 0.142483 21 1 0 2.870540 1.411733 -1.321121 22 1 0 2.960247 -1.096344 -1.447478 23 1 0 1.610670 1.076567 2.271224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209424 0.8809987 0.6752472 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 470.5846069455 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.014451 0.000092 -0.014121 Ang= -2.32 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) = -0.502973225615E-01 A.U. after 14 cycles NFock= 13 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 0.000131831 -0.000214972 -0.000620983 2 8 0.000305708 -0.000138817 -0.000245223 3 6 -0.000178552 0.000063176 -0.000286310 4 6 0.000059224 0.000944108 -0.000115438 5 6 0.000161320 -0.000918850 0.000043707 6 1 -0.000203864 0.000024428 0.000334627 7 1 -0.000372228 -0.000109831 0.000598309 8 8 0.000119802 -0.000034333 -0.000028124 9 8 -0.000117606 -0.000005556 0.000023967 10 6 -0.000058164 0.000799331 -0.001200398 11 6 0.000651215 -0.000377219 -0.001549487 12 6 -0.000718864 0.001096876 0.000627951 13 6 0.000258006 -0.000493160 -0.000524961 14 6 0.001771943 -0.003120767 -0.001047149 15 6 -0.001623518 0.002380756 0.001714969 16 1 0.000390859 -0.000001253 0.000313097 17 1 -0.000580470 0.000030258 0.000860527 18 1 0.000242602 -0.000614291 0.000146421 19 1 0.000052181 0.000194787 0.000221139 20 1 0.000076261 -0.000061183 0.000077330 21 1 -0.000015620 -0.000186760 -0.000032387 22 1 -0.000049545 0.000047062 0.000048147 23 1 -0.000302522 0.000696211 0.000640269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120767 RMS 0.000752827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250760 RMS 0.000367061 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 22 23 24 25 26 28 29 30 31 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 --- -0.08491 0.00079 0.00600 0.00667 0.01058 Eigenvalues --- 0.01112 0.01374 0.01619 0.01712 0.01893 Eigenvalues --- 0.02001 0.02189 0.02593 0.03000 0.03294 Eigenvalues --- 0.03535 0.03726 0.03996 0.04153 0.04773 Eigenvalues --- 0.05141 0.05298 0.05926 0.05996 0.06854 Eigenvalues --- 0.07375 0.07943 0.08161 0.08560 0.09857 Eigenvalues --- 0.10780 0.11015 0.12720 0.13016 0.13218 Eigenvalues --- 0.13802 0.15066 0.16050 0.20003 0.24532 Eigenvalues --- 0.26717 0.28393 0.28791 0.30062 0.30637 Eigenvalues --- 0.31036 0.32647 0.33208 0.33762 0.34680 Eigenvalues --- 0.35168 0.35682 0.36467 0.37854 0.40254 Eigenvalues --- 0.41089 0.43962 0.47648 0.67116 0.70618 Eigenvalues --- 0.75739 1.19211 1.20590 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24935 0.21695 -0.21628 0.19886 -0.19713 D39 D24 D21 D8 D73 1 0.17178 0.17143 -0.16833 0.16760 0.16663 RFO step: Lambda0=4.247594298D-06 Lambda=-2.30833021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02497845 RMS(Int)= 0.00044041 Iteration 2 RMS(Cart)= 0.00050248 RMS(Int)= 0.00015108 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66409 0.00000 0.00000 -0.00024 -0.00011 2.66398 R2 2.81453 -0.00036 0.00000 -0.00220 -0.00218 2.81235 R3 2.30652 -0.00003 0.00000 -0.00009 -0.00009 2.30643 R4 4.60759 0.00016 0.00000 -0.02644 -0.02634 4.58125 R5 2.66332 0.00022 0.00000 0.00048 0.00038 2.66370 R6 5.38867 -0.00026 0.00000 -0.12904 -0.12928 5.25939 R7 2.81162 -0.00026 0.00000 0.00034 0.00040 2.81201 R8 2.30650 -0.00010 0.00000 -0.00001 -0.00001 2.30649 R9 2.66397 0.00025 0.00000 0.00088 0.00101 2.66498 R10 2.06483 -0.00040 0.00000 -0.00033 -0.00035 2.06448 R11 2.06641 -0.00063 0.00000 -0.00209 -0.00191 2.06449 R12 4.96354 0.00017 0.00000 0.02169 0.02174 4.98527 R13 4.54791 0.00011 0.00000 0.02829 0.02814 4.57605 R14 4.67248 0.00000 0.00000 0.05003 0.05016 4.72264 R15 2.81427 0.00020 0.00000 0.00121 0.00107 2.81534 R16 2.63674 -0.00060 0.00000 -0.00180 -0.00182 2.63492 R17 2.08348 -0.00016 0.00000 -0.00073 -0.00074 2.08274 R18 2.87263 0.00137 0.00000 0.00401 0.00401 2.87664 R19 2.12161 0.00047 0.00000 0.00288 0.00289 2.12450 R20 2.12859 0.00020 0.00000 -0.00024 -0.00024 2.12835 R21 2.81672 -0.00032 0.00000 -0.00161 -0.00158 2.81514 R22 2.12402 -0.00001 0.00000 0.00011 0.00011 2.12413 R23 2.12712 0.00047 0.00000 0.00124 0.00124 2.12836 R24 2.63532 -0.00006 0.00000 -0.00043 -0.00041 2.63490 R25 2.08309 -0.00006 0.00000 -0.00008 -0.00008 2.08302 R26 2.64545 -0.00325 0.00000 -0.00699 -0.00700 2.63846 R27 2.07755 -0.00012 0.00000 0.00025 0.00025 2.07780 R28 2.07731 -0.00006 0.00000 0.00041 0.00041 2.07772 A1 1.90478 -0.00021 0.00000 -0.00142 -0.00142 1.90336 A2 2.02598 0.00005 0.00000 -0.00014 0.00004 2.02601 A3 2.35243 0.00016 0.00000 0.00156 0.00138 2.35381 A4 1.61116 0.00010 0.00000 -0.00094 -0.00138 1.60978 A5 1.51236 0.00011 0.00000 0.03650 0.03665 1.54901 A6 1.88313 0.00009 0.00000 0.00031 0.00035 1.88348 A7 1.78185 0.00003 0.00000 -0.01840 -0.01890 1.76295 A8 1.90239 0.00002 0.00000 0.00104 0.00099 1.90339 A9 2.02720 -0.00003 0.00000 -0.00089 -0.00087 2.02634 A10 2.35358 0.00001 0.00000 -0.00014 -0.00012 2.35346 A11 1.87024 -0.00022 0.00000 -0.00292 -0.00288 1.86737 A12 2.10523 0.00015 0.00000 -0.00315 -0.00320 2.10202 A13 2.19540 0.00003 0.00000 0.00370 0.00376 2.19916 A14 1.86405 0.00031 0.00000 0.00312 0.00302 1.86707 A15 2.10343 -0.00008 0.00000 -0.00358 -0.00341 2.10003 A16 2.19811 -0.00024 0.00000 0.00027 0.00024 2.19835 A17 1.36403 -0.00022 0.00000 -0.00573 -0.00615 1.35788 A18 1.11982 -0.00001 0.00000 -0.00900 -0.00915 1.11067 A19 1.42660 -0.00008 0.00000 -0.01882 -0.01884 1.40776 A20 2.20298 -0.00012 0.00000 -0.00056 -0.00094 2.20204 A21 1.46792 0.00023 0.00000 -0.01459 -0.01453 1.45339 A22 2.08477 -0.00013 0.00000 0.00339 0.00346 2.08823 A23 2.02512 -0.00014 0.00000 -0.00326 -0.00322 2.02190 A24 2.10139 0.00028 0.00000 0.00154 0.00147 2.10286 A25 1.97810 -0.00001 0.00000 0.00326 0.00306 1.98116 A26 1.92120 0.00001 0.00000 0.00358 0.00331 1.92451 A27 1.87019 0.00007 0.00000 0.00239 0.00259 1.87277 A28 1.93154 -0.00006 0.00000 -0.01053 -0.01023 1.92132 A29 1.89954 0.00010 0.00000 0.00641 0.00631 1.90585 A30 1.85822 -0.00011 0.00000 -0.00514 -0.00510 1.85311 A31 1.98595 -0.00110 0.00000 -0.00486 -0.00505 1.98090 A32 1.92281 0.00027 0.00000 -0.00280 -0.00270 1.92012 A33 1.89620 0.00077 0.00000 0.01015 0.01016 1.90636 A34 1.92042 0.00057 0.00000 0.00417 0.00415 1.92457 A35 1.87358 0.00000 0.00000 -0.00068 -0.00055 1.87303 A36 1.85981 -0.00049 0.00000 -0.00592 -0.00594 1.85387 A37 2.09079 0.00034 0.00000 -0.00046 -0.00045 2.09034 A38 2.02251 -0.00046 0.00000 -0.00112 -0.00111 2.02140 A39 2.10252 0.00011 0.00000 0.00049 0.00051 2.10302 A40 1.16005 -0.00017 0.00000 -0.01237 -0.01247 1.14759 A41 1.80417 0.00039 0.00000 0.01122 0.01114 1.81531 A42 1.60176 -0.00024 0.00000 0.00025 0.00035 1.60211 A43 2.05998 0.00052 0.00000 0.00200 0.00193 2.06191 A44 2.10869 -0.00020 0.00000 -0.00140 -0.00133 2.10736 A45 2.10203 -0.00033 0.00000 -0.00079 -0.00079 2.10124 A46 2.06078 0.00035 0.00000 0.00057 0.00049 2.06127 A47 2.10897 -0.00012 0.00000 -0.00105 -0.00101 2.10796 A48 2.10108 -0.00024 0.00000 0.00040 0.00043 2.10150 A49 1.83824 -0.00005 0.00000 0.02140 0.02062 1.85886 A50 1.89776 -0.00009 0.00000 0.04513 0.04515 1.94291 D1 0.00868 0.00000 0.00000 0.00416 0.00412 0.01280 D2 -3.13102 0.00006 0.00000 0.00476 0.00472 -3.12630 D3 0.00272 0.00003 0.00000 -0.00918 -0.00913 -0.00641 D4 -2.66486 0.00010 0.00000 -0.00915 -0.00915 -2.67401 D5 -3.14128 -0.00005 0.00000 -0.00995 -0.00989 3.13202 D6 0.47433 0.00002 0.00000 -0.00992 -0.00990 0.46442 D7 -1.61276 0.00020 0.00000 0.04054 0.04045 -1.57231 D8 2.00284 0.00027 0.00000 0.04057 0.04044 2.04328 D9 0.14263 -0.00012 0.00000 -0.05715 -0.05724 0.08539 D10 2.49424 0.00004 0.00000 -0.05559 -0.05524 2.43900 D11 -0.01639 -0.00003 0.00000 0.00219 0.00219 -0.01420 D12 3.12241 -0.00002 0.00000 0.00307 0.00320 3.12561 D13 1.04378 0.00014 0.00000 0.03151 0.03118 1.07495 D14 -2.10061 0.00015 0.00000 0.03238 0.03219 -2.06842 D15 -0.27178 -0.00003 0.00000 -0.04336 -0.04334 -0.31511 D16 0.01818 0.00004 0.00000 -0.00804 -0.00798 0.01020 D17 2.69497 -0.00004 0.00000 -0.01144 -0.01121 2.68376 D18 -3.11988 0.00003 0.00000 -0.00914 -0.00925 -3.12913 D19 -0.44308 -0.00006 0.00000 -0.01255 -0.01249 -0.45557 D20 -0.01236 -0.00005 0.00000 0.01018 0.01011 -0.00224 D21 2.62207 -0.00005 0.00000 0.00886 0.00892 2.63100 D22 -2.65840 0.00001 0.00000 0.01630 0.01612 -2.64228 D23 -0.02397 0.00001 0.00000 0.01497 0.01493 -0.00904 D24 2.27297 0.00036 0.00000 0.01110 0.01088 2.28385 D25 -1.42484 0.00020 0.00000 0.00466 0.00460 -1.42024 D26 -1.76857 -0.00022 0.00000 0.00176 0.00189 -1.76668 D27 -1.41504 -0.00021 0.00000 0.00641 0.00636 -1.40868 D28 1.94314 -0.00031 0.00000 0.00133 0.00139 1.94453 D29 2.29667 -0.00030 0.00000 0.00598 0.00586 2.30254 D30 -1.00016 -0.00031 0.00000 -0.02632 -0.02610 -1.02626 D31 1.00771 0.00010 0.00000 -0.02901 -0.02894 0.97878 D32 3.13514 -0.00025 0.00000 -0.02769 -0.02756 3.10758 D33 0.23607 0.00008 0.00000 -0.02828 -0.02805 0.20802 D34 -1.90166 0.00011 0.00000 -0.02074 -0.02061 -1.92227 D35 -1.23294 -0.00018 0.00000 -0.00864 -0.00860 -1.24154 D36 0.94068 -0.00026 0.00000 -0.01731 -0.01724 0.92344 D37 2.95451 -0.00034 0.00000 -0.02023 -0.02014 2.93437 D38 0.60851 -0.00006 0.00000 -0.02742 -0.02749 0.58102 D39 2.78213 -0.00013 0.00000 -0.03609 -0.03613 2.74601 D40 -1.48722 -0.00022 0.00000 -0.03901 -0.03903 -1.52625 D41 -2.92942 0.00003 0.00000 -0.02272 -0.02269 -2.95211 D42 -0.75580 -0.00004 0.00000 -0.03139 -0.03133 -0.78713 D43 1.25803 -0.00013 0.00000 -0.03431 -0.03423 1.22380 D44 1.63766 -0.00006 0.00000 -0.00257 -0.00283 1.63484 D45 -1.33627 -0.00002 0.00000 -0.00206 -0.00227 -1.33854 D46 -0.60686 -0.00002 0.00000 0.00636 0.00646 -0.60040 D47 2.70240 0.00001 0.00000 0.00687 0.00702 2.70941 D48 2.94863 -0.00002 0.00000 0.00253 0.00247 2.95111 D49 -0.02530 0.00002 0.00000 0.00304 0.00303 -0.02226 D50 -0.04309 -0.00009 0.00000 0.03328 0.03323 -0.00987 D51 2.12294 0.00006 0.00000 0.03299 0.03288 2.15582 D52 -2.12898 0.00007 0.00000 0.03016 0.03007 -2.09891 D53 -2.21110 -0.00005 0.00000 0.03429 0.03452 -2.17658 D54 -0.04507 0.00009 0.00000 0.03400 0.03417 -0.01090 D55 1.98620 0.00010 0.00000 0.03117 0.03136 2.01756 D56 2.03585 0.00006 0.00000 0.04273 0.04281 2.07867 D57 -2.08130 0.00020 0.00000 0.04244 0.04247 -2.03884 D58 -0.05004 0.00022 0.00000 0.03961 0.03966 -0.01038 D59 -0.79532 0.00023 0.00000 0.04364 0.04377 -0.75155 D60 -1.33299 0.00021 0.00000 0.02569 0.02616 -1.30683 D61 1.40487 0.00019 0.00000 0.04283 0.04272 1.44759 D62 0.86720 0.00016 0.00000 0.02488 0.02511 0.89231 D63 -2.81671 0.00021 0.00000 0.04183 0.04186 -2.77484 D64 2.92881 0.00018 0.00000 0.02388 0.02425 2.95307 D65 -0.54386 0.00015 0.00000 -0.02258 -0.02248 -0.56633 D66 2.98175 0.00017 0.00000 -0.01972 -0.01971 2.96204 D67 -2.71118 0.00016 0.00000 -0.01853 -0.01842 -2.72960 D68 0.81443 0.00018 0.00000 -0.01568 -0.01565 0.79878 D69 1.55482 0.00044 0.00000 -0.01331 -0.01323 1.54159 D70 -1.20275 0.00046 0.00000 -0.01046 -0.01047 -1.21322 D71 2.22084 0.00056 0.00000 0.00908 0.00896 2.22980 D72 0.59610 0.00039 0.00000 0.00270 0.00267 0.59877 D73 -2.71387 0.00024 0.00000 0.00143 0.00132 -2.71255 D74 -1.32254 0.00041 0.00000 0.00573 0.00570 -1.31684 D75 -2.94728 0.00025 0.00000 -0.00066 -0.00059 -2.94787 D76 0.02593 0.00010 0.00000 -0.00192 -0.00194 0.02399 D77 -1.23474 -0.00005 0.00000 0.01556 0.01567 -1.21907 D78 1.73998 -0.00007 0.00000 0.01491 0.01497 1.75495 D79 -0.00917 -0.00002 0.00000 0.00703 0.00698 -0.00219 D80 2.96555 -0.00004 0.00000 0.00638 0.00628 2.97183 D81 -2.98305 0.00012 0.00000 0.00836 0.00838 -2.97467 D82 -0.00833 0.00010 0.00000 0.00771 0.00768 -0.00065 Item Value Threshold Converged? Maximum Force 0.003251 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.109549 0.001800 NO RMS Displacement 0.024866 0.001200 NO Predicted change in Energy=-1.218430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610475 -1.727488 0.178890 2 8 0 -2.270444 -1.201721 1.308185 3 6 0 -2.620283 0.133693 1.023282 4 6 0 -2.144240 0.479631 -0.343472 5 6 0 -1.521233 -0.672256 -0.866745 6 1 0 -2.644993 1.258430 -0.923321 7 1 0 -1.461920 -0.945800 -1.922763 8 8 0 -3.220198 0.730918 1.902573 9 8 0 -1.253951 -2.891975 0.259545 10 6 0 0.619167 -0.316685 -0.856393 11 6 0 0.841287 -0.147850 0.607064 12 6 0 0.164643 1.086966 1.185536 13 6 0 -0.574600 1.889306 0.171139 14 6 0 -0.107357 1.945747 -1.141360 15 6 0 0.506349 0.809107 -1.671283 16 1 0 -0.522539 0.791607 2.024590 17 1 0 0.505519 -1.067023 1.160500 18 1 0 1.953033 -0.071775 0.770546 19 1 0 0.929359 -1.285354 -1.280859 20 1 0 -1.221684 2.687892 0.569355 21 1 0 -0.357868 2.796686 -1.791050 22 1 0 0.744404 0.753836 -2.743262 23 1 0 0.945624 1.759078 1.640330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409716 0.000000 3 C 2.279628 1.409570 0.000000 4 C 2.330052 2.360263 1.488054 0.000000 5 C 1.488230 2.360502 2.330164 1.410247 0.000000 6 H 3.346759 3.342491 2.248312 1.092477 2.234632 7 H 2.247231 3.340394 3.344591 2.234184 1.092483 8 O 3.406765 2.233925 1.220544 2.503107 3.538996 9 O 1.220510 2.233800 3.406585 3.538922 2.503421 10 C 2.834339 3.717329 3.772274 2.921237 2.169758 11 C 2.947834 3.359328 3.497852 3.195407 2.833481 12 C 3.476425 3.344066 2.948027 2.835077 3.185733 13 C 3.762219 3.704484 2.827214 2.171584 2.921458 14 C 4.182711 4.537154 3.779419 2.633441 2.988042 15 C 3.786607 4.542162 4.182427 2.982828 2.636818 16 H 3.306970 2.746227 2.415780 2.887033 3.391179 17 H 2.424294 2.783150 3.351296 3.416913 2.893663 18 H 3.973667 4.404951 4.584900 4.281674 3.887393 19 H 2.962618 4.116902 4.463487 3.666181 2.559841 20 H 4.449629 4.095711 2.947212 2.561401 3.666429 21 H 5.090956 5.408369 4.486704 3.264254 3.773767 22 H 4.499044 5.415509 5.088472 3.765428 3.269276 23 H 4.563506 4.384033 3.967155 3.888408 4.275768 6 7 8 9 10 6 H 0.000000 7 H 2.693914 0.000000 8 O 2.931690 4.531679 0.000000 9 O 4.534316 2.931435 4.437456 0.000000 10 C 3.624942 2.421539 4.842529 3.374315 0.000000 11 C 4.058799 3.513049 4.352728 3.470016 1.489815 12 C 3.517205 4.054549 3.478226 4.324562 2.519187 13 C 2.425360 3.634500 3.367330 4.830112 2.710590 14 C 2.638094 3.287320 4.520079 5.165342 2.393249 15 C 3.269907 2.648967 5.163886 4.530426 1.394339 16 H 3.662364 4.413911 2.701099 4.149593 3.291180 17 H 4.435737 3.659511 4.202883 2.690335 2.154943 18 H 5.077447 4.436185 5.356129 4.301093 2.118044 19 H 4.401666 2.499111 5.605213 3.117838 1.102139 20 H 2.509433 4.412718 3.098592 5.588554 3.801180 21 H 2.889658 3.904162 5.109127 6.112999 3.394298 22 H 3.880052 2.903420 6.107567 5.128568 2.173011 23 H 4.440212 5.080184 4.298833 5.327006 3.263279 11 12 13 14 15 11 C 0.000000 12 C 1.522252 0.000000 13 C 2.518883 1.489708 0.000000 14 C 2.887916 2.495182 1.394330 0.000000 15 C 2.493755 2.890568 2.393701 1.396211 0.000000 16 H 2.179904 1.124040 2.154747 3.395240 3.836456 17 H 1.124238 2.180939 3.299299 3.840698 3.396890 18 H 1.126273 2.170999 3.254851 3.459911 2.971763 19 H 2.205884 3.506537 3.801139 3.396212 2.172127 20 H 3.506951 2.205571 1.102285 2.172337 3.396527 21 H 3.982363 3.472207 2.172671 1.099523 2.170642 22 H 3.470894 3.985292 3.394525 2.170769 1.099483 23 H 2.171382 1.126279 2.118151 2.980170 3.473066 16 17 18 19 20 16 H 0.000000 17 H 2.293046 0.000000 18 H 2.906288 1.799411 0.000000 19 H 4.165065 2.487477 2.594021 0.000000 20 H 2.490463 4.175173 4.211302 4.882311 0.000000 21 H 4.313533 4.938151 4.486658 4.310487 2.515855 22 H 4.933455 4.314157 3.806477 2.516174 4.310395 23 H 1.799767 2.900133 2.263496 4.219262 2.589770 21 22 23 21 H 0.000000 22 H 2.508973 0.000000 23 H 3.814458 4.501875 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 -1.421853 -1.142584 -0.239374 2 8 0 -2.080109 -0.005730 0.272055 3 6 0 -1.430598 1.137026 -0.236994 4 6 0 -0.294783 0.707588 -1.097116 5 6 0 -0.290420 -0.702649 -1.100273 6 1 0 0.064470 1.352691 -1.902277 7 1 0 0.065711 -1.341205 -1.912022 8 8 0 -1.895023 2.213940 0.101082 9 8 0 -1.877868 -2.223482 0.097307 10 6 0 1.381753 -1.351511 0.120656 11 6 0 0.977585 -0.772900 1.432679 12 6 0 0.959032 0.749186 1.445300 13 6 0 1.361611 1.358875 0.147055 14 6 0 2.301703 0.716263 -0.657575 15 6 0 2.311346 -0.679837 -0.672371 16 1 0 -0.057575 1.119020 1.750587 17 1 0 -0.026010 -1.173794 1.742507 18 1 0 1.713452 -1.140687 2.201915 19 1 0 1.231326 -2.437471 0.007638 20 1 0 1.194626 2.444480 0.054250 21 1 0 2.905656 1.284398 -1.379666 22 1 0 2.922396 -1.224376 -1.406508 23 1 0 1.677688 1.122375 2.228095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201492 0.8800508 0.6749569 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 470.4959837864 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.011163 -0.000384 0.011340 Ang= 1.82 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) = -0.504136166619E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000006167 0.000038359 0.000146972 2 8 0.000137388 0.000009907 -0.000025273 3 6 0.000023775 0.000046055 0.000051995 4 6 0.000146003 -0.000106743 0.000102263 5 6 -0.000068164 0.000146543 -0.000066116 6 1 -0.000052828 -0.000006258 -0.000018613 7 1 0.000096012 0.000039755 -0.000136972 8 8 -0.000028183 0.000004117 0.000001926 9 8 0.000007592 -0.000026769 -0.000032261 10 6 0.000031768 -0.000173864 0.000241219 11 6 0.000042664 -0.000110140 0.000192699 12 6 0.000138111 -0.000135804 -0.000043848 13 6 -0.000194468 -0.000022820 0.000101238 14 6 -0.000255822 0.000501141 0.000143153 15 6 0.000247438 -0.000342957 -0.000255178 16 1 -0.000061986 -0.000008164 -0.000042339 17 1 -0.000199456 0.000171060 -0.000117797 18 1 -0.000038039 0.000133902 -0.000030092 19 1 -0.000020642 -0.000066116 -0.000038140 20 1 -0.000005297 0.000016808 -0.000046189 21 1 0.000000519 0.000027689 0.000000609 22 1 -0.000001738 -0.000014263 -0.000012729 23 1 0.000049188 -0.000121437 -0.000116527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501141 RMS 0.000127188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507972 RMS 0.000064287 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 21 22 23 24 25 26 27 28 29 30 31 32 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 --- -0.08534 0.00083 0.00595 0.00774 0.01028 Eigenvalues --- 0.01106 0.01361 0.01623 0.01713 0.01898 Eigenvalues --- 0.01998 0.02180 0.02586 0.02997 0.03311 Eigenvalues --- 0.03526 0.03698 0.03989 0.04167 0.04794 Eigenvalues --- 0.05098 0.05308 0.05938 0.05997 0.06875 Eigenvalues --- 0.07375 0.07966 0.08179 0.08593 0.09892 Eigenvalues --- 0.10785 0.11012 0.12720 0.13077 0.13250 Eigenvalues --- 0.13810 0.15085 0.16031 0.20089 0.24638 Eigenvalues --- 0.26804 0.28505 0.28905 0.30089 0.30642 Eigenvalues --- 0.31093 0.32683 0.33225 0.33856 0.34791 Eigenvalues --- 0.35222 0.35697 0.36468 0.37952 0.40265 Eigenvalues --- 0.41120 0.43986 0.47773 0.67163 0.70681 Eigenvalues --- 0.75785 1.19219 1.20608 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.24833 0.21813 -0.21609 0.19842 -0.19711 D24 D21 D8 D39 D73 1 0.17283 -0.17039 0.17009 0.16962 0.16643 RFO step: Lambda0=4.337126491D-11 Lambda=-1.97672509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273713 RMS(Int)= 0.00010232 Iteration 2 RMS(Cart)= 0.00012008 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66398 -0.00002 0.00000 -0.00015 -0.00013 2.66384 R2 2.81235 0.00007 0.00000 0.00037 0.00038 2.81273 R3 2.30643 0.00003 0.00000 0.00007 0.00007 2.30650 R4 4.58125 -0.00007 0.00000 -0.01824 -0.01823 4.56302 R5 2.66370 -0.00003 0.00000 0.00019 0.00016 2.66387 R6 5.25939 -0.00011 0.00000 -0.06669 -0.06674 5.19265 R7 2.81201 0.00000 0.00000 0.00030 0.00030 2.81232 R8 2.30649 0.00002 0.00000 -0.00001 -0.00001 2.30648 R9 2.66498 0.00001 0.00000 -0.00059 -0.00056 2.66442 R10 2.06448 0.00007 0.00000 0.00081 0.00080 2.06528 R11 2.06449 0.00013 0.00000 0.00055 0.00058 2.06508 R12 4.98527 -0.00008 0.00000 0.01408 0.01409 4.99937 R13 4.57605 -0.00003 0.00000 0.00692 0.00688 4.58293 R14 4.72264 0.00001 0.00000 0.01707 0.01710 4.73974 R15 2.81534 -0.00005 0.00000 -0.00053 -0.00056 2.81479 R16 2.63492 0.00012 0.00000 0.00029 0.00029 2.63521 R17 2.08274 0.00005 0.00000 0.00045 0.00045 2.08319 R18 2.87664 -0.00020 0.00000 -0.00099 -0.00099 2.87565 R19 2.12450 -0.00018 0.00000 -0.00114 -0.00114 2.12337 R20 2.12835 -0.00003 0.00000 -0.00023 -0.00023 2.12812 R21 2.81514 0.00008 0.00000 0.00029 0.00030 2.81545 R22 2.12413 0.00001 0.00000 -0.00014 -0.00014 2.12398 R23 2.12836 -0.00009 0.00000 -0.00052 -0.00052 2.12784 R24 2.63490 0.00004 0.00000 0.00022 0.00022 2.63512 R25 2.08302 0.00000 0.00000 -0.00013 -0.00013 2.08289 R26 2.63846 0.00051 0.00000 0.00253 0.00253 2.64098 R27 2.07780 0.00002 0.00000 -0.00015 -0.00015 2.07764 R28 2.07772 0.00001 0.00000 0.00000 0.00000 2.07773 A1 1.90336 0.00004 0.00000 0.00023 0.00023 1.90359 A2 2.02601 -0.00001 0.00000 0.00041 0.00044 2.02645 A3 2.35381 -0.00004 0.00000 -0.00063 -0.00067 2.35314 A4 1.60978 -0.00002 0.00000 0.00068 0.00059 1.61038 A5 1.54901 0.00001 0.00000 0.01575 0.01579 1.56480 A6 1.88348 0.00001 0.00000 -0.00006 -0.00005 1.88343 A7 1.76295 -0.00001 0.00000 -0.00801 -0.00812 1.75483 A8 1.90339 -0.00003 0.00000 -0.00028 -0.00029 1.90309 A9 2.02634 0.00002 0.00000 -0.00002 -0.00001 2.02632 A10 2.35346 0.00001 0.00000 0.00030 0.00031 2.35377 A11 1.86737 0.00008 0.00000 0.00045 0.00046 1.86783 A12 2.10202 -0.00007 0.00000 0.00001 -0.00001 2.10201 A13 2.19916 -0.00002 0.00000 -0.00150 -0.00146 2.19770 A14 1.86707 -0.00010 0.00000 -0.00032 -0.00035 1.86672 A15 2.10003 0.00002 0.00000 0.00200 0.00203 2.10205 A16 2.19835 0.00008 0.00000 0.00055 0.00055 2.19890 A17 1.35788 -0.00002 0.00000 -0.00366 -0.00376 1.35412 A18 1.11067 -0.00002 0.00000 -0.00192 -0.00197 1.10870 A19 1.40776 -0.00001 0.00000 -0.00670 -0.00673 1.40103 A20 2.20204 0.00004 0.00000 0.00035 0.00027 2.20231 A21 1.45339 -0.00007 0.00000 -0.00918 -0.00917 1.44422 A22 2.08823 0.00002 0.00000 0.00164 0.00165 2.08988 A23 2.02190 0.00003 0.00000 0.00023 0.00024 2.02214 A24 2.10286 -0.00004 0.00000 -0.00037 -0.00039 2.10248 A25 1.98116 0.00001 0.00000 0.00007 0.00001 1.98117 A26 1.92451 0.00002 0.00000 0.00023 0.00018 1.92469 A27 1.87277 -0.00001 0.00000 0.00017 0.00021 1.87298 A28 1.92132 -0.00005 0.00000 -0.00085 -0.00079 1.92053 A29 1.90585 -0.00001 0.00000 -0.00156 -0.00155 1.90429 A30 1.85311 0.00005 0.00000 0.00210 0.00209 1.85521 A31 1.98090 0.00017 0.00000 0.00106 0.00099 1.98189 A32 1.92012 -0.00005 0.00000 0.00083 0.00085 1.92097 A33 1.90636 -0.00013 0.00000 -0.00354 -0.00352 1.90283 A34 1.92457 -0.00009 0.00000 -0.00098 -0.00098 1.92360 A35 1.87303 0.00001 0.00000 -0.00078 -0.00075 1.87229 A36 1.85387 0.00008 0.00000 0.00351 0.00350 1.85736 A37 2.09034 -0.00008 0.00000 -0.00273 -0.00273 2.08761 A38 2.02140 0.00011 0.00000 0.00160 0.00161 2.02301 A39 2.10302 -0.00004 0.00000 -0.00025 -0.00025 2.10277 A40 1.14759 -0.00003 0.00000 -0.00765 -0.00764 1.13995 A41 1.81531 -0.00002 0.00000 0.00542 0.00537 1.82068 A42 1.60211 0.00003 0.00000 0.00304 0.00306 1.60517 A43 2.06191 -0.00008 0.00000 -0.00116 -0.00118 2.06073 A44 2.10736 0.00003 0.00000 0.00105 0.00107 2.10842 A45 2.10124 0.00005 0.00000 0.00027 0.00026 2.10150 A46 2.06127 -0.00005 0.00000 0.00065 0.00063 2.06190 A47 2.10796 0.00002 0.00000 -0.00038 -0.00037 2.10759 A48 2.10150 0.00004 0.00000 -0.00044 -0.00043 2.10107 A49 1.85886 0.00002 0.00000 0.00924 0.00908 1.86794 A50 1.94291 0.00004 0.00000 0.02095 0.02097 1.96388 D1 0.01280 0.00001 0.00000 0.00175 0.00175 0.01454 D2 -3.12630 0.00000 0.00000 0.00168 0.00166 -3.12464 D3 -0.00641 -0.00001 0.00000 -0.00482 -0.00481 -0.01122 D4 -2.67401 -0.00004 0.00000 -0.00901 -0.00902 -2.68303 D5 3.13202 0.00001 0.00000 -0.00472 -0.00470 3.12732 D6 0.46442 -0.00002 0.00000 -0.00891 -0.00891 0.45551 D7 -1.57231 0.00001 0.00000 0.01815 0.01814 -1.55417 D8 2.04328 -0.00002 0.00000 0.01397 0.01393 2.05721 D9 0.08539 -0.00001 0.00000 -0.02559 -0.02563 0.05976 D10 2.43900 -0.00005 0.00000 -0.02570 -0.02563 2.41337 D11 -0.01420 0.00000 0.00000 0.00184 0.00184 -0.01236 D12 3.12561 -0.00002 0.00000 0.00201 0.00204 3.12764 D13 1.07495 0.00000 0.00000 0.01524 0.01517 1.09012 D14 -2.06842 -0.00001 0.00000 0.01541 0.01536 -2.05306 D15 -0.31511 -0.00005 0.00000 -0.01889 -0.01889 -0.33400 D16 0.01020 0.00000 0.00000 -0.00488 -0.00487 0.00533 D17 2.68376 -0.00003 0.00000 -0.00724 -0.00719 2.67657 D18 -3.12913 0.00002 0.00000 -0.00509 -0.00512 -3.13425 D19 -0.45557 -0.00001 0.00000 -0.00746 -0.00744 -0.46301 D20 -0.00224 0.00001 0.00000 0.00574 0.00572 0.00348 D21 2.63100 0.00001 0.00000 0.01072 0.01073 2.64173 D22 -2.64228 0.00005 0.00000 0.00770 0.00766 -2.63461 D23 -0.00904 0.00006 0.00000 0.01268 0.01267 0.00363 D24 2.28385 -0.00004 0.00000 0.00484 0.00481 2.28865 D25 -1.42024 -0.00004 0.00000 0.00266 0.00267 -1.41757 D26 -1.76668 0.00005 0.00000 0.00594 0.00596 -1.76072 D27 -1.40868 0.00005 0.00000 0.00909 0.00907 -1.39961 D28 1.94453 0.00007 0.00000 0.00103 0.00103 1.94556 D29 2.30254 0.00007 0.00000 0.00418 0.00413 2.30667 D30 -1.02626 0.00004 0.00000 -0.00984 -0.00979 -1.03604 D31 0.97878 -0.00004 0.00000 -0.01369 -0.01367 0.96510 D32 3.10758 0.00002 0.00000 -0.01141 -0.01136 3.09622 D33 0.20802 -0.00002 0.00000 -0.01720 -0.01715 0.19087 D34 -1.92227 0.00000 0.00000 -0.01217 -0.01213 -1.93440 D35 -1.24154 0.00008 0.00000 -0.00243 -0.00240 -1.24394 D36 0.92344 0.00004 0.00000 -0.00333 -0.00330 0.92015 D37 2.93437 0.00010 0.00000 -0.00064 -0.00060 2.93377 D38 0.58102 0.00002 0.00000 -0.01410 -0.01410 0.56692 D39 2.74601 -0.00002 0.00000 -0.01499 -0.01499 2.73101 D40 -1.52625 0.00004 0.00000 -0.01230 -0.01230 -1.53855 D41 -2.95211 0.00002 0.00000 -0.01021 -0.01019 -2.96230 D42 -0.78713 -0.00002 0.00000 -0.01111 -0.01108 -0.79821 D43 1.22380 0.00004 0.00000 -0.00841 -0.00839 1.21541 D44 1.63484 0.00000 0.00000 -0.00354 -0.00360 1.63124 D45 -1.33854 0.00001 0.00000 -0.00241 -0.00246 -1.34100 D46 -0.60040 0.00000 0.00000 0.00134 0.00136 -0.59904 D47 2.70941 0.00000 0.00000 0.00248 0.00250 2.71191 D48 2.95111 -0.00002 0.00000 -0.00289 -0.00290 2.94821 D49 -0.02226 -0.00001 0.00000 -0.00176 -0.00176 -0.02403 D50 -0.00987 0.00002 0.00000 0.01963 0.01964 0.00977 D51 2.15582 -0.00001 0.00000 0.01976 0.01974 2.17555 D52 -2.09891 -0.00001 0.00000 0.02241 0.02240 -2.07651 D53 -2.17658 0.00003 0.00000 0.01994 0.02000 -2.15658 D54 -0.01090 0.00000 0.00000 0.02007 0.02010 0.00920 D55 2.01756 0.00000 0.00000 0.02272 0.02276 2.04032 D56 2.07867 0.00000 0.00000 0.01880 0.01882 2.09749 D57 -2.03884 -0.00003 0.00000 0.01892 0.01892 -2.01991 D58 -0.01038 -0.00003 0.00000 0.02158 0.02159 0.01121 D59 -0.75155 -0.00001 0.00000 0.01813 0.01816 -0.73339 D60 -1.30683 -0.00002 0.00000 0.00938 0.00948 -1.29736 D61 1.44759 -0.00002 0.00000 0.01777 0.01774 1.46532 D62 0.89231 -0.00003 0.00000 0.00901 0.00905 0.90136 D63 -2.77484 -0.00003 0.00000 0.01667 0.01667 -2.75817 D64 2.95307 -0.00004 0.00000 0.00791 0.00798 2.96105 D65 -0.56633 -0.00005 0.00000 -0.01534 -0.01533 -0.58166 D66 2.96204 -0.00002 0.00000 -0.01161 -0.01162 2.95042 D67 -2.72960 -0.00004 0.00000 -0.01645 -0.01642 -2.74602 D68 0.79878 -0.00001 0.00000 -0.01272 -0.01271 0.78606 D69 1.54159 -0.00009 0.00000 -0.01966 -0.01965 1.52194 D70 -1.21322 -0.00006 0.00000 -0.01593 -0.01594 -1.22916 D71 2.22980 -0.00003 0.00000 0.00533 0.00529 2.23509 D72 0.59877 -0.00003 0.00000 0.00218 0.00216 0.60093 D73 -2.71255 -0.00003 0.00000 0.00320 0.00317 -2.70938 D74 -1.31684 -0.00003 0.00000 0.00180 0.00178 -1.31506 D75 -2.94787 -0.00003 0.00000 -0.00135 -0.00134 -2.94921 D76 0.02399 -0.00003 0.00000 -0.00033 -0.00033 0.02366 D77 -1.21907 0.00003 0.00000 0.01024 0.01025 -1.20882 D78 1.75495 0.00002 0.00000 0.00912 0.00912 1.76407 D79 -0.00219 -0.00002 0.00000 0.00406 0.00405 0.00186 D80 2.97183 -0.00002 0.00000 0.00294 0.00292 2.97475 D81 -2.97467 -0.00002 0.00000 0.00296 0.00296 -2.97170 D82 -0.00065 -0.00002 0.00000 0.00184 0.00184 0.00119 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.054488 0.001800 NO RMS Displacement 0.012712 0.001200 NO Predicted change in Energy=-1.007295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610617 -1.732859 0.163852 2 8 0 -2.261532 -1.215418 1.302123 3 6 0 -2.609948 0.123369 1.031223 4 6 0 -2.144379 0.478882 -0.336856 5 6 0 -1.523513 -0.668087 -0.872535 6 1 0 -2.652069 1.259445 -0.909048 7 1 0 -1.463134 -0.930082 -1.931735 8 8 0 -3.200416 0.715044 1.920596 9 8 0 -1.257868 -2.899406 0.230710 10 6 0 0.618836 -0.318217 -0.848902 11 6 0 0.831205 -0.146837 0.615407 12 6 0 0.166000 1.098228 1.183711 13 6 0 -0.577414 1.893116 0.166264 14 6 0 -0.107738 1.944510 -1.145697 15 6 0 0.509845 0.804911 -1.668235 16 1 0 -0.516192 0.817894 2.031840 17 1 0 0.478612 -1.058630 1.169367 18 1 0 1.942242 -0.082424 0.787656 19 1 0 0.929262 -1.288796 -1.269437 20 1 0 -1.225944 2.692827 0.559654 21 1 0 -0.357462 2.791779 -1.800330 22 1 0 0.752778 0.745537 -2.738901 23 1 0 0.957047 1.770184 1.620300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409644 0.000000 3 C 2.279601 1.409657 0.000000 4 C 2.329680 2.360218 1.488215 0.000000 5 C 1.488430 2.360801 2.330458 1.409952 0.000000 6 H 3.345089 3.341668 2.248798 1.092901 2.233909 7 H 2.248930 3.343156 3.347247 2.234483 1.092791 8 O 3.406735 2.233986 1.220539 2.503412 3.539298 9 O 1.220546 2.234072 3.406774 3.538483 2.503298 10 C 2.827957 3.705185 3.762301 2.921115 2.170859 11 C 2.946500 3.343422 3.476701 3.186288 2.833791 12 C 3.494501 3.355577 2.946098 2.834355 3.194131 13 C 3.770306 3.713410 2.830433 2.169923 2.921295 14 C 4.182895 4.540463 3.783727 2.636322 2.984074 15 C 3.780633 4.537102 4.181469 2.987268 2.633897 16 H 3.345667 2.777240 2.422275 2.894243 3.414415 17 H 2.414647 2.747834 3.309895 3.393041 2.886242 18 H 3.966847 4.384070 4.563345 4.275519 3.887248 19 H 2.949999 4.098716 4.451208 3.666288 2.561039 20 H 4.459970 4.110728 2.956342 2.559063 3.665441 21 H 5.089279 5.413717 4.495753 3.268688 3.767114 22 H 4.489327 5.409370 5.090074 3.772856 3.265449 23 H 4.580988 4.401626 3.972715 3.888028 4.279319 6 7 8 9 10 6 H 0.000000 7 H 2.693230 0.000000 8 O 2.933247 4.534870 0.000000 9 O 4.531985 2.931986 4.437730 0.000000 10 C 3.632004 2.425182 4.829537 3.368993 0.000000 11 C 4.053985 3.516447 4.324387 3.476903 1.489520 12 C 3.513851 4.058834 3.467360 4.349332 2.518510 13 C 2.421163 3.627195 3.368334 4.841016 2.711378 14 C 2.645551 3.273871 4.525307 5.165348 2.394980 15 C 3.283393 2.640508 5.162734 4.522474 1.394491 16 H 3.661388 4.434191 2.688496 4.196722 3.298137 17 H 4.415251 3.661111 4.152771 2.699054 2.154363 18 H 5.078102 4.439617 5.326015 4.299567 2.117858 19 H 4.410142 2.508162 5.589805 3.102909 1.102379 20 H 2.499100 4.403266 3.108429 5.601990 3.801793 21 H 2.899595 3.884846 5.122549 6.109455 3.395651 22 H 3.899417 2.893005 6.110612 5.113404 2.172927 23 H 4.436685 5.075989 4.299767 5.351811 3.251579 11 12 13 14 15 11 C 0.000000 12 C 1.521728 0.000000 13 C 2.519394 1.489869 0.000000 14 C 2.890819 2.493445 1.394446 0.000000 15 C 2.494818 2.887536 2.394099 1.397548 0.000000 16 H 2.180016 1.123964 2.154118 3.396004 3.839724 17 H 1.123637 2.179442 3.291536 3.836949 3.394959 18 H 1.126154 2.169294 3.261527 3.471129 2.978343 19 H 2.205974 3.506906 3.802089 3.397786 2.172225 20 H 3.506946 2.206741 1.102218 2.172231 3.397158 21 H 3.985496 3.470826 2.173354 1.099442 2.171938 22 H 3.471868 3.981908 3.395046 2.171709 1.099485 23 H 2.168091 1.126006 2.117523 2.968990 3.456329 16 17 18 19 20 16 H 0.000000 17 H 2.292343 0.000000 18 H 2.898701 1.800249 0.000000 19 H 4.174436 2.490748 2.590963 0.000000 20 H 2.487259 4.165416 4.217987 4.883013 0.000000 21 H 4.313577 4.933940 4.499706 4.311450 2.516660 22 H 4.937154 4.313322 3.812735 2.515747 4.311351 23 H 1.801847 2.904209 2.257447 4.208172 2.596477 21 22 23 21 H 0.000000 22 H 2.510111 0.000000 23 H 3.804248 4.482663 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 -1.431029 -1.136194 -0.237079 2 8 0 -2.079336 0.007237 0.272195 3 6 0 -1.420290 1.143380 -0.239635 4 6 0 -0.290127 0.701931 -1.101399 5 6 0 -0.294577 -0.708009 -1.097636 6 1 0 0.069373 1.339776 -1.912784 7 1 0 0.063465 -1.353431 -1.903508 8 8 0 -1.874011 2.224945 0.098106 9 8 0 -1.896797 -2.212726 0.100370 10 6 0 1.362116 -1.359708 0.144655 11 6 0 0.958530 -0.752733 1.443643 12 6 0 0.975186 0.768873 1.433964 13 6 0 1.379015 1.351535 0.123568 14 6 0 2.310588 0.683009 -0.669984 15 6 0 2.302357 -0.714463 -0.657971 16 1 0 -0.029201 1.167452 1.743218 17 1 0 -0.056985 -1.124716 1.748466 18 1 0 1.678935 -1.124322 2.225410 19 1 0 1.196950 -2.445466 0.049322 20 1 0 1.225948 2.437315 0.011598 21 1 0 2.921597 1.229619 -1.402552 22 1 0 2.907857 -1.280357 -1.380468 23 1 0 1.712606 1.132764 2.203174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200656 0.8806248 0.6752481 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 470.5340566889 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004877 0.000121 0.004436 Ang= 0.76 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) = -0.504140181542E-01 A.U. after 13 cycles NFock= 12 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 0.000071943 -0.000029397 -0.000152758 2 8 0.000123751 0.000061473 -0.000049757 3 6 0.000023133 -0.000036360 -0.000060039 4 6 -0.000072168 0.000368570 -0.000254033 5 6 -0.000156974 -0.000283081 0.000188925 6 1 0.000039357 -0.000111564 0.000164913 7 1 -0.000004231 0.000004596 0.000189115 8 8 -0.000034400 -0.000031946 -0.000051924 9 8 -0.000019535 0.000036327 0.000024969 10 6 -0.000083300 0.000157740 -0.000375345 11 6 0.000140980 0.000037970 -0.000147515 12 6 -0.000233809 0.000199366 0.000017001 13 6 0.000217689 0.000008321 -0.000172513 14 6 0.000324730 -0.000773558 -0.000150086 15 6 -0.000299775 0.000490432 0.000363206 16 1 0.000060962 -0.000002643 0.000020750 17 1 -0.000055752 -0.000215560 0.000086233 18 1 0.000063475 -0.000073255 0.000002647 19 1 -0.000034863 0.000062400 0.000030813 20 1 0.000033411 -0.000018669 0.000057203 21 1 0.000004957 -0.000045193 0.000000751 22 1 -0.000022558 0.000014164 0.000016499 23 1 -0.000087025 0.000179866 0.000250941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773558 RMS 0.000180593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725980 RMS 0.000093152 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 21 22 23 24 25 26 27 28 29 30 31 32 33 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 --- -0.08524 0.00101 0.00543 0.00761 0.00992 Eigenvalues --- 0.01104 0.01358 0.01625 0.01718 0.01915 Eigenvalues --- 0.02034 0.02151 0.02586 0.03000 0.03307 Eigenvalues --- 0.03506 0.03672 0.03960 0.04155 0.04790 Eigenvalues --- 0.05057 0.05314 0.05938 0.05990 0.06905 Eigenvalues --- 0.07386 0.07982 0.08200 0.08595 0.09917 Eigenvalues --- 0.10786 0.11004 0.12699 0.13083 0.13279 Eigenvalues --- 0.13822 0.15075 0.15998 0.20169 0.24687 Eigenvalues --- 0.26857 0.28542 0.28967 0.30105 0.30646 Eigenvalues --- 0.31123 0.32700 0.33232 0.33864 0.34895 Eigenvalues --- 0.35247 0.35711 0.36468 0.38056 0.40230 Eigenvalues --- 0.41107 0.43988 0.47853 0.67180 0.70703 Eigenvalues --- 0.75841 1.19220 1.20615 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D72 D17 1 -0.25206 0.21803 -0.21538 0.19880 -0.19610 D24 D39 D21 D8 D73 1 0.17393 0.17035 -0.16820 0.16818 0.16613 RFO step: Lambda0=3.430351744D-08 Lambda=-1.15214568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573218 RMS(Int)= 0.00002069 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66384 -0.00005 0.00000 -0.00003 -0.00003 2.66381 R2 2.81273 -0.00015 0.00000 -0.00038 -0.00038 2.81234 R3 2.30650 -0.00004 0.00000 -0.00002 -0.00002 2.30648 R4 4.56302 0.00000 0.00000 0.00394 0.00394 4.56696 R5 2.66387 0.00003 0.00000 0.00002 0.00002 2.66388 R6 5.19265 -0.00005 0.00000 0.02047 0.02047 5.21312 R7 2.81232 -0.00006 0.00000 -0.00012 -0.00012 2.81220 R8 2.30648 -0.00004 0.00000 -0.00001 -0.00001 2.30648 R9 2.66442 0.00001 0.00000 0.00034 0.00035 2.66477 R10 2.06528 -0.00026 0.00000 -0.00049 -0.00049 2.06480 R11 2.06508 -0.00016 0.00000 -0.00040 -0.00039 2.06468 R12 4.99937 0.00007 0.00000 -0.00223 -0.00223 4.99714 R13 4.58293 0.00001 0.00000 -0.00329 -0.00330 4.57963 R14 4.73974 -0.00003 0.00000 -0.00824 -0.00824 4.73150 R15 2.81479 0.00013 0.00000 0.00046 0.00046 2.81524 R16 2.63521 -0.00019 0.00000 -0.00012 -0.00012 2.63509 R17 2.08319 -0.00005 0.00000 -0.00026 -0.00026 2.08294 R18 2.87565 0.00030 0.00000 0.00052 0.00052 2.87617 R19 2.12337 0.00017 0.00000 0.00069 0.00069 2.12406 R20 2.12812 0.00006 0.00000 0.00005 0.00005 2.12817 R21 2.81545 -0.00012 0.00000 -0.00024 -0.00024 2.81520 R22 2.12398 -0.00002 0.00000 0.00010 0.00010 2.12409 R23 2.12784 0.00014 0.00000 0.00029 0.00029 2.12813 R24 2.63512 -0.00008 0.00000 -0.00009 -0.00009 2.63504 R25 2.08289 -0.00001 0.00000 0.00004 0.00004 2.08294 R26 2.64098 -0.00073 0.00000 -0.00140 -0.00140 2.63959 R27 2.07764 -0.00004 0.00000 0.00008 0.00008 2.07772 R28 2.07773 -0.00002 0.00000 0.00000 0.00000 2.07772 A1 1.90359 -0.00010 0.00000 -0.00028 -0.00028 1.90331 A2 2.02645 0.00004 0.00000 -0.00013 -0.00012 2.02633 A3 2.35314 0.00006 0.00000 0.00041 0.00040 2.35355 A4 1.61038 0.00006 0.00000 0.00171 0.00169 1.61207 A5 1.56480 -0.00003 0.00000 -0.00732 -0.00732 1.55748 A6 1.88343 0.00003 0.00000 0.00009 0.00009 1.88353 A7 1.75483 0.00007 0.00000 0.00614 0.00611 1.76094 A8 1.90309 0.00003 0.00000 0.00018 0.00017 1.90327 A9 2.02632 -0.00001 0.00000 -0.00004 -0.00004 2.02628 A10 2.35377 -0.00002 0.00000 -0.00013 -0.00013 2.35364 A11 1.86783 -0.00014 0.00000 -0.00049 -0.00049 1.86734 A12 2.10201 0.00006 0.00000 -0.00039 -0.00039 2.10162 A13 2.19770 0.00007 0.00000 0.00104 0.00104 2.19875 A14 1.86672 0.00017 0.00000 0.00048 0.00047 1.86720 A15 2.10205 -0.00004 0.00000 -0.00053 -0.00052 2.10153 A16 2.19890 -0.00013 0.00000 -0.00022 -0.00022 2.19868 A17 1.35412 -0.00005 0.00000 0.00044 0.00043 1.35455 A18 1.10870 0.00003 0.00000 0.00054 0.00053 1.10923 A19 1.40103 0.00002 0.00000 0.00241 0.00241 1.40344 A20 2.20231 -0.00005 0.00000 0.00042 0.00041 2.20271 A21 1.44422 0.00008 0.00000 0.00395 0.00395 1.44817 A22 2.08988 -0.00003 0.00000 -0.00099 -0.00099 2.08889 A23 2.02214 -0.00001 0.00000 -0.00011 -0.00011 2.02203 A24 2.10248 0.00004 0.00000 0.00041 0.00040 2.10288 A25 1.98117 -0.00002 0.00000 0.00009 0.00007 1.98124 A26 1.92469 -0.00004 0.00000 -0.00030 -0.00030 1.92439 A27 1.87298 0.00003 0.00000 -0.00016 -0.00015 1.87283 A28 1.92053 0.00003 0.00000 -0.00012 -0.00011 1.92041 A29 1.90429 0.00002 0.00000 0.00077 0.00077 1.90506 A30 1.85521 -0.00002 0.00000 -0.00029 -0.00029 1.85492 A31 1.98189 -0.00025 0.00000 -0.00059 -0.00061 1.98128 A32 1.92097 0.00007 0.00000 -0.00065 -0.00065 1.92032 A33 1.90283 0.00020 0.00000 0.00222 0.00222 1.90505 A34 1.92360 0.00012 0.00000 0.00051 0.00051 1.92411 A35 1.87229 0.00000 0.00000 0.00075 0.00076 1.87305 A36 1.85736 -0.00013 0.00000 -0.00229 -0.00229 1.85507 A37 2.08761 0.00011 0.00000 0.00149 0.00149 2.08910 A38 2.02301 -0.00016 0.00000 -0.00080 -0.00079 2.02222 A39 2.10277 0.00006 0.00000 -0.00010 -0.00010 2.10267 A40 1.13995 0.00000 0.00000 0.00264 0.00264 1.14260 A41 1.82068 0.00006 0.00000 -0.00238 -0.00239 1.81829 A42 1.60517 -0.00005 0.00000 -0.00068 -0.00068 1.60450 A43 2.06073 0.00013 0.00000 0.00070 0.00070 2.06143 A44 2.10842 -0.00005 0.00000 -0.00060 -0.00060 2.10783 A45 2.10150 -0.00009 0.00000 -0.00017 -0.00016 2.10134 A46 2.06190 0.00007 0.00000 -0.00041 -0.00041 2.06149 A47 2.10759 -0.00001 0.00000 0.00022 0.00023 2.10782 A48 2.10107 -0.00005 0.00000 0.00022 0.00022 2.10129 A49 1.86794 -0.00002 0.00000 -0.00440 -0.00443 1.86351 A50 1.96388 -0.00007 0.00000 -0.00923 -0.00923 1.95465 D1 0.01454 0.00000 0.00000 0.00131 0.00131 0.01585 D2 -3.12464 0.00002 0.00000 0.00107 0.00107 -3.12357 D3 -0.01122 0.00001 0.00000 0.00152 0.00152 -0.00970 D4 -2.68303 0.00003 0.00000 0.00206 0.00206 -2.68097 D5 3.12732 -0.00001 0.00000 0.00181 0.00182 3.12914 D6 0.45551 0.00001 0.00000 0.00236 0.00236 0.45787 D7 -1.55417 0.00001 0.00000 -0.00680 -0.00680 -1.56097 D8 2.05721 0.00003 0.00000 -0.00626 -0.00626 2.05095 D9 0.05976 -0.00001 0.00000 0.01034 0.01034 0.07010 D10 2.41337 0.00005 0.00000 0.01043 0.01044 2.42381 D11 -0.01236 -0.00002 0.00000 -0.00354 -0.00354 -0.01590 D12 3.12764 -0.00003 0.00000 -0.00425 -0.00424 3.12340 D13 1.09012 0.00002 0.00000 -0.00728 -0.00730 1.08282 D14 -2.05306 0.00001 0.00000 -0.00799 -0.00800 -2.06106 D15 -0.33400 0.00007 0.00000 0.00900 0.00900 -0.32500 D16 0.00533 0.00003 0.00000 0.00451 0.00450 0.00984 D17 2.67657 0.00002 0.00000 0.00511 0.00512 2.68169 D18 -3.13425 0.00004 0.00000 0.00540 0.00540 -3.12885 D19 -0.46301 0.00004 0.00000 0.00601 0.00601 -0.45700 D20 0.00348 -0.00002 0.00000 -0.00356 -0.00356 -0.00008 D21 2.64173 -0.00001 0.00000 -0.00423 -0.00423 2.63750 D22 -2.63461 -0.00001 0.00000 -0.00368 -0.00369 -2.63830 D23 0.00363 0.00001 0.00000 -0.00435 -0.00435 -0.00072 D24 2.28865 0.00007 0.00000 -0.00175 -0.00175 2.28690 D25 -1.41757 0.00001 0.00000 -0.00156 -0.00156 -1.41913 D26 -1.76072 -0.00002 0.00000 -0.00045 -0.00044 -1.76116 D27 -1.39961 -0.00003 0.00000 -0.00149 -0.00149 -1.40110 D28 1.94556 -0.00009 0.00000 0.00004 0.00004 1.94560 D29 2.30667 -0.00009 0.00000 -0.00100 -0.00101 2.30566 D30 -1.03604 -0.00007 0.00000 0.00347 0.00347 -1.03257 D31 0.96510 0.00005 0.00000 0.00535 0.00535 0.97045 D32 3.09622 -0.00004 0.00000 0.00447 0.00448 3.10070 D33 0.19087 0.00003 0.00000 0.00676 0.00677 0.19764 D34 -1.93440 0.00002 0.00000 0.00480 0.00481 -1.92959 D35 -1.24394 -0.00004 0.00000 0.00252 0.00253 -1.24142 D36 0.92015 -0.00004 0.00000 0.00219 0.00220 0.92235 D37 2.93377 -0.00007 0.00000 0.00161 0.00162 2.93539 D38 0.56692 0.00000 0.00000 0.00771 0.00771 0.57464 D39 2.73101 0.00000 0.00000 0.00739 0.00739 2.73840 D40 -1.53855 -0.00002 0.00000 0.00680 0.00680 -1.53174 D41 -2.96230 0.00001 0.00000 0.00595 0.00595 -2.95635 D42 -0.79821 0.00001 0.00000 0.00562 0.00563 -0.79258 D43 1.21541 -0.00001 0.00000 0.00504 0.00505 1.22046 D44 1.63124 -0.00003 0.00000 0.00175 0.00174 1.63298 D45 -1.34100 -0.00001 0.00000 0.00150 0.00149 -1.33951 D46 -0.59904 -0.00001 0.00000 -0.00094 -0.00093 -0.59997 D47 2.71191 0.00001 0.00000 -0.00119 -0.00118 2.71073 D48 2.94821 0.00000 0.00000 0.00104 0.00104 2.94925 D49 -0.02403 0.00001 0.00000 0.00079 0.00080 -0.02323 D50 0.00977 -0.00006 0.00000 -0.01054 -0.01054 -0.00077 D51 2.17555 -0.00003 0.00000 -0.01081 -0.01081 2.16474 D52 -2.07651 -0.00003 0.00000 -0.01266 -0.01266 -2.08917 D53 -2.15658 -0.00002 0.00000 -0.01012 -0.01011 -2.16669 D54 0.00920 0.00001 0.00000 -0.01038 -0.01038 -0.00118 D55 2.04032 0.00000 0.00000 -0.01224 -0.01223 2.02809 D56 2.09749 -0.00003 0.00000 -0.01015 -0.01014 2.08735 D57 -2.01991 0.00000 0.00000 -0.01041 -0.01041 -2.03033 D58 0.01121 0.00000 0.00000 -0.01226 -0.01226 -0.00106 D59 -0.73339 0.00002 0.00000 -0.00737 -0.00736 -0.74075 D60 -1.29736 0.00003 0.00000 -0.00448 -0.00446 -1.30181 D61 1.46532 -0.00001 0.00000 -0.00756 -0.00757 1.45776 D62 0.90136 0.00000 0.00000 -0.00467 -0.00466 0.89670 D63 -2.75817 0.00002 0.00000 -0.00688 -0.00688 -2.76505 D64 2.96105 0.00003 0.00000 -0.00398 -0.00397 2.95708 D65 -0.58166 0.00007 0.00000 0.00813 0.00813 -0.57353 D66 2.95042 0.00004 0.00000 0.00658 0.00658 2.95700 D67 -2.74602 0.00007 0.00000 0.00903 0.00904 -2.73698 D68 0.78606 0.00004 0.00000 0.00748 0.00749 0.79355 D69 1.52194 0.00017 0.00000 0.01106 0.01107 1.53301 D70 -1.22916 0.00013 0.00000 0.00952 0.00952 -1.21965 D71 2.23509 0.00009 0.00000 -0.00294 -0.00294 2.23214 D72 0.60093 0.00007 0.00000 -0.00109 -0.00110 0.59984 D73 -2.70938 0.00005 0.00000 -0.00156 -0.00156 -2.71095 D74 -1.31506 0.00008 0.00000 -0.00145 -0.00146 -1.31651 D75 -2.94921 0.00006 0.00000 0.00039 0.00039 -2.94882 D76 0.02366 0.00004 0.00000 -0.00007 -0.00008 0.02358 D77 -1.20882 -0.00003 0.00000 -0.00394 -0.00394 -1.21276 D78 1.76407 -0.00004 0.00000 -0.00370 -0.00369 1.76038 D79 0.00186 0.00001 0.00000 -0.00202 -0.00202 -0.00016 D80 2.97475 0.00000 0.00000 -0.00177 -0.00177 2.97298 D81 -2.97170 0.00003 0.00000 -0.00151 -0.00151 -2.97321 D82 0.00119 0.00002 0.00000 -0.00126 -0.00126 -0.00008 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.023874 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-5.765469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608761 -1.729768 0.170285 2 8 0 -2.261350 -1.208441 1.305803 3 6 0 -2.613586 0.127979 1.028195 4 6 0 -2.144597 0.479781 -0.339607 5 6 0 -1.523090 -0.669344 -0.870381 6 1 0 -2.650323 1.259422 -0.914300 7 1 0 -1.463567 -0.936140 -1.928215 8 8 0 -3.209951 0.720887 1.912794 9 8 0 -1.253796 -2.895293 0.242803 10 6 0 0.618094 -0.318118 -0.852215 11 6 0 0.835172 -0.147374 0.611724 12 6 0 0.164425 1.092976 1.184541 13 6 0 -0.575733 1.891697 0.167910 14 6 0 -0.106672 1.944778 -1.144156 15 6 0 0.508358 0.806134 -1.669801 16 1 0 -0.521139 0.805261 2.027536 17 1 0 0.489882 -1.062384 1.165722 18 1 0 1.946552 -0.077299 0.779661 19 1 0 0.927485 -1.288295 -1.274081 20 1 0 -1.222895 2.691714 0.562996 21 1 0 -0.355904 2.793870 -1.796681 22 1 0 0.748968 0.748214 -2.741070 23 1 0 0.950030 1.764713 1.631564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409630 0.000000 3 C 2.279673 1.409666 0.000000 4 C 2.330068 2.360318 1.488152 0.000000 5 C 1.488228 2.360388 2.330128 1.410135 0.000000 6 H 3.346106 3.342231 2.248288 1.092644 2.234439 7 H 2.248250 3.342077 3.345931 2.234348 1.092582 8 O 3.406737 2.233963 1.220535 2.503282 3.538970 9 O 1.220536 2.233966 3.406765 3.538906 2.503307 10 C 2.827922 3.706874 3.765461 2.920936 2.169875 11 C 2.944765 3.346051 3.484709 3.190200 2.833811 12 C 3.484363 3.345984 2.944997 2.833834 3.190013 13 C 3.765921 3.707690 2.829069 2.170809 2.921381 14 C 4.181664 4.537370 3.782127 2.635650 2.985771 15 C 3.781389 4.536961 4.181580 2.985647 2.634936 16 H 3.325458 2.757576 2.415725 2.888756 3.402394 17 H 2.416733 2.758665 3.326769 3.403640 2.890026 18 H 3.967649 4.388935 4.571517 4.277920 3.887361 19 H 2.951886 4.102541 4.454828 3.665654 2.559568 20 H 4.455628 4.103824 2.953501 2.560640 3.666252 21 H 5.089391 5.410603 4.492663 3.267643 3.770173 22 H 4.491689 5.409963 5.089088 3.769854 3.266680 23 H 4.571011 4.388477 3.967658 3.887580 4.277930 6 7 8 9 10 6 H 0.000000 7 H 2.693864 0.000000 8 O 2.931837 4.533095 0.000000 9 O 4.533302 2.931826 4.437586 0.000000 10 C 3.629742 2.423436 4.835156 3.368215 0.000000 11 C 4.056660 3.515344 4.337012 3.471447 1.489763 12 C 3.515060 4.056713 3.472063 4.336417 2.519003 13 C 2.423813 3.630241 3.369647 4.835355 2.710934 14 C 2.644372 3.279574 4.524731 5.163898 2.393995 15 C 3.279255 2.644010 5.164114 4.523694 1.394429 16 H 3.659793 4.423642 2.692581 4.173267 3.294358 17 H 4.424721 3.661195 4.174558 2.692907 2.154632 18 H 5.078148 4.438369 5.339533 4.297853 2.117974 19 H 4.406927 2.503804 5.595656 3.105055 1.102242 20 H 2.504280 4.407424 3.107171 5.596261 3.801467 21 H 2.897841 3.893224 5.118891 6.110015 3.394872 22 H 3.892762 2.897084 6.110012 5.117588 2.173008 23 H 4.438388 5.078591 4.298151 5.338648 3.258454 11 12 13 14 15 11 C 0.000000 12 C 1.522001 0.000000 13 C 2.519015 1.489741 0.000000 14 C 2.889167 2.494372 1.394401 0.000000 15 C 2.494262 2.889262 2.393926 1.396809 0.000000 16 H 2.179820 1.124019 2.154421 3.395572 3.837990 17 H 1.124002 2.179874 3.295111 3.838546 3.395864 18 H 1.126180 2.170126 3.257777 3.464909 2.974680 19 H 2.206011 3.506784 3.801494 3.396929 2.172302 20 H 3.506913 2.206114 1.102242 2.172149 3.396767 21 H 3.983716 3.471522 2.172984 1.099482 2.171207 22 H 3.471418 3.983839 3.394783 2.171180 1.099484 23 H 2.170102 1.126160 2.118104 2.975511 3.465972 16 17 18 19 20 16 H 0.000000 17 H 2.291939 0.000000 18 H 2.902689 1.800368 0.000000 19 H 4.169192 2.489010 2.592849 0.000000 20 H 2.489185 4.170148 4.214234 4.882567 0.000000 21 H 4.313525 4.935775 4.492488 4.310947 2.515985 22 H 4.935183 4.313747 3.809361 2.516207 4.310718 23 H 1.800467 2.901934 2.260929 4.214753 2.592831 21 22 23 21 H 0.000000 22 H 2.509446 0.000000 23 H 3.810183 4.493732 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 -1.424834 -1.139892 -0.238480 2 8 0 -2.077291 -0.000185 0.273793 3 6 0 -1.425245 1.139781 -0.238527 4 6 0 -0.292227 0.705192 -1.099922 5 6 0 -0.291951 -0.704943 -1.100001 6 1 0 0.066058 1.347221 -1.908193 7 1 0 0.066004 -1.346643 -1.908595 8 8 0 -1.886231 2.218641 0.098014 9 8 0 -1.885264 -2.218945 0.098206 10 6 0 1.370159 -1.355343 0.133987 11 6 0 0.965721 -0.761005 1.438819 12 6 0 0.965533 0.760996 1.438885 13 6 0 1.370813 1.355590 0.134457 14 6 0 2.306971 0.698478 -0.663143 15 6 0 2.306563 -0.698331 -0.663456 16 1 0 -0.045432 1.145781 1.744351 17 1 0 -0.044739 -1.146157 1.745429 18 1 0 1.693227 -1.130423 2.215057 19 1 0 1.211091 -2.441123 0.030457 20 1 0 1.212217 2.441444 0.030986 21 1 0 2.915747 1.254803 -1.390299 22 1 0 2.914977 -1.254643 -1.390927 23 1 0 1.692117 1.130506 2.215914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200939 0.8809044 0.6754385 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 470.5629011443 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002183 0.000141 -0.002315 Ang= -0.36 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) = -0.504197683160E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.000010100 0.000005616 0.000006951 2 8 0.000010778 0.000006781 -0.000007711 3 6 0.000001653 -0.000019539 -0.000010261 4 6 0.000020952 0.000080190 -0.000032672 5 6 0.000002007 -0.000001829 0.000031680 6 1 0.000025937 -0.000034202 0.000031002 7 1 0.000005901 -0.000000359 -0.000002823 8 8 -0.000000846 -0.000000920 -0.000002694 9 8 -0.000007222 0.000000098 -0.000002690 10 6 -0.000019498 0.000003084 -0.000015407 11 6 0.000053193 -0.000024174 -0.000009488 12 6 -0.000026964 0.000031582 0.000028084 13 6 -0.000020068 -0.000001311 -0.000041825 14 6 0.000006031 -0.000093382 -0.000006404 15 6 -0.000031882 0.000056523 0.000023700 16 1 0.000004795 0.000004495 0.000009580 17 1 -0.000022656 -0.000005606 -0.000012945 18 1 0.000006891 -0.000004388 0.000003692 19 1 0.000006016 -0.000002149 -0.000010610 20 1 -0.000005066 -0.000008083 0.000011122 21 1 0.000001561 -0.000003730 -0.000000022 22 1 0.000001357 -0.000000349 0.000002474 23 1 -0.000002768 0.000011653 0.000007265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093382 RMS 0.000023044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070017 RMS 0.000011119 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 21 22 23 24 25 26 27 28 29 30 31 32 33 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 --- -0.08665 0.00086 0.00704 0.00891 0.00980 Eigenvalues --- 0.01099 0.01333 0.01610 0.01692 0.01897 Eigenvalues --- 0.02012 0.02091 0.02564 0.02942 0.03241 Eigenvalues --- 0.03379 0.03630 0.03926 0.04157 0.04763 Eigenvalues --- 0.04993 0.05313 0.05936 0.05990 0.06914 Eigenvalues --- 0.07386 0.07979 0.08199 0.08618 0.09905 Eigenvalues --- 0.10796 0.11004 0.12570 0.13018 0.13285 Eigenvalues --- 0.13811 0.15002 0.15879 0.20104 0.24669 Eigenvalues --- 0.26956 0.28522 0.28982 0.30101 0.30646 Eigenvalues --- 0.31113 0.32689 0.33223 0.33830 0.34911 Eigenvalues --- 0.35241 0.35715 0.36466 0.38086 0.40120 Eigenvalues --- 0.41063 0.43984 0.47882 0.67163 0.70698 Eigenvalues --- 0.75842 1.19216 1.20610 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D17 D72 1 -0.23250 0.21902 -0.20611 -0.19224 0.19014 D8 D21 D24 D4 D6 1 0.18790 -0.18035 0.17733 0.16927 0.16314 RFO step: Lambda0=2.083196329D-08 Lambda=-1.68328525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062652 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00001 0.00000 0.00003 0.00003 2.66385 R2 2.81234 -0.00001 0.00000 -0.00015 -0.00015 2.81220 R3 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R4 4.56696 0.00000 0.00000 -0.00044 -0.00044 4.56653 R5 2.66388 -0.00001 0.00000 -0.00005 -0.00005 2.66383 R6 5.21312 -0.00001 0.00000 -0.00288 -0.00288 5.21024 R7 2.81220 -0.00001 0.00000 0.00007 0.00007 2.81227 R8 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R9 2.66477 0.00000 0.00000 0.00000 0.00000 2.66477 R10 2.06480 -0.00005 0.00000 -0.00012 -0.00012 2.06468 R11 2.06468 0.00001 0.00000 0.00000 0.00000 2.06468 R12 4.99714 -0.00004 0.00000 -0.00018 -0.00018 4.99696 R13 4.57963 -0.00001 0.00000 0.00084 0.00084 4.58047 R14 4.73150 0.00000 0.00000 0.00176 0.00176 4.73326 R15 2.81524 0.00001 0.00000 0.00003 0.00003 2.81528 R16 2.63509 -0.00001 0.00000 -0.00010 -0.00010 2.63499 R17 2.08294 0.00001 0.00000 0.00000 0.00000 2.08293 R18 2.87617 0.00005 0.00000 0.00018 0.00018 2.87635 R19 2.12406 0.00000 0.00000 0.00004 0.00004 2.12409 R20 2.12817 0.00001 0.00000 -0.00001 -0.00001 2.12816 R21 2.81520 0.00001 0.00000 0.00000 0.00000 2.81520 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.12813 0.00001 0.00000 0.00003 0.00003 2.12816 R24 2.63504 0.00000 0.00000 -0.00004 -0.00004 2.63500 R25 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 R26 2.63959 -0.00007 0.00000 -0.00019 -0.00019 2.63940 R27 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R28 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 A1 1.90331 0.00000 0.00000 -0.00006 -0.00006 1.90325 A2 2.02633 0.00000 0.00000 0.00001 0.00001 2.02634 A3 2.35355 0.00000 0.00000 0.00004 0.00004 2.35359 A4 1.61207 0.00000 0.00000 -0.00024 -0.00024 1.61184 A5 1.55748 0.00000 0.00000 0.00111 0.00111 1.55859 A6 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A7 1.76094 0.00000 0.00000 -0.00049 -0.00049 1.76045 A8 1.90327 0.00001 0.00000 0.00005 0.00005 1.90331 A9 2.02628 0.00000 0.00000 0.00002 0.00002 2.02630 A10 2.35364 0.00000 0.00000 -0.00006 -0.00006 2.35357 A11 1.86734 -0.00001 0.00000 -0.00014 -0.00014 1.86720 A12 2.10162 0.00000 0.00000 -0.00011 -0.00011 2.10152 A13 2.19875 0.00001 0.00000 0.00010 0.00010 2.19885 A14 1.86720 0.00001 0.00000 0.00014 0.00014 1.86734 A15 2.10153 0.00000 0.00000 0.00005 0.00005 2.10158 A16 2.19868 -0.00001 0.00000 -0.00012 -0.00012 2.19856 A17 1.35455 -0.00001 0.00000 -0.00020 -0.00020 1.35435 A18 1.10923 0.00000 0.00000 -0.00001 -0.00001 1.10922 A19 1.40344 0.00000 0.00000 -0.00027 -0.00027 1.40317 A20 2.20271 0.00000 0.00000 -0.00018 -0.00018 2.20253 A21 1.44817 0.00000 0.00000 -0.00054 -0.00054 1.44764 A22 2.08889 0.00000 0.00000 0.00014 0.00014 2.08902 A23 2.02203 0.00000 0.00000 0.00000 0.00000 2.02203 A24 2.10288 0.00000 0.00000 -0.00005 -0.00005 2.10283 A25 1.98124 -0.00001 0.00000 0.00004 0.00004 1.98129 A26 1.92439 0.00000 0.00000 -0.00011 -0.00012 1.92428 A27 1.87283 0.00000 0.00000 0.00015 0.00015 1.87298 A28 1.92041 -0.00001 0.00000 -0.00016 -0.00016 1.92025 A29 1.90506 0.00001 0.00000 0.00012 0.00012 1.90519 A30 1.85492 0.00000 0.00000 -0.00003 -0.00003 1.85489 A31 1.98128 -0.00002 0.00000 -0.00008 -0.00008 1.98120 A32 1.92032 0.00001 0.00000 -0.00007 -0.00007 1.92025 A33 1.90505 0.00001 0.00000 0.00023 0.00023 1.90528 A34 1.92411 0.00001 0.00000 0.00006 0.00006 1.92417 A35 1.87305 0.00000 0.00000 -0.00002 -0.00002 1.87303 A36 1.85507 -0.00001 0.00000 -0.00011 -0.00011 1.85496 A37 2.08910 0.00000 0.00000 -0.00002 -0.00002 2.08908 A38 2.02222 -0.00002 0.00000 -0.00019 -0.00019 2.02203 A39 2.10267 0.00002 0.00000 0.00026 0.00026 2.10293 A40 1.14260 -0.00002 0.00000 -0.00022 -0.00022 1.14238 A41 1.81829 0.00002 0.00000 0.00057 0.00057 1.81886 A42 1.60450 0.00000 0.00000 -0.00021 -0.00021 1.60429 A43 2.06143 0.00002 0.00000 0.00011 0.00011 2.06154 A44 2.10783 -0.00001 0.00000 -0.00001 -0.00001 2.10782 A45 2.10134 -0.00001 0.00000 -0.00009 -0.00009 2.10125 A46 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A47 2.10782 0.00000 0.00000 -0.00004 -0.00004 2.10778 A48 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A49 1.86351 0.00000 0.00000 0.00073 0.00073 1.86424 A50 1.95465 -0.00001 0.00000 0.00121 0.00121 1.95586 D1 0.01585 0.00000 0.00000 0.00026 0.00026 0.01611 D2 -3.12357 0.00001 0.00000 0.00035 0.00035 -3.12321 D3 -0.00970 0.00000 0.00000 -0.00035 -0.00035 -0.01005 D4 -2.68097 0.00000 0.00000 -0.00045 -0.00045 -2.68142 D5 3.12914 -0.00001 0.00000 -0.00047 -0.00047 3.12867 D6 0.45787 0.00000 0.00000 -0.00056 -0.00056 0.45730 D7 -1.56097 0.00000 0.00000 0.00088 0.00088 -1.56009 D8 2.05095 0.00000 0.00000 0.00078 0.00078 2.05173 D9 0.07010 0.00000 0.00000 -0.00120 -0.00120 0.06890 D10 2.42381 0.00000 0.00000 -0.00111 -0.00111 2.42269 D11 -0.01590 0.00000 0.00000 -0.00008 -0.00008 -0.01598 D12 3.12340 -0.00001 0.00000 -0.00010 -0.00010 3.12330 D13 1.08282 0.00000 0.00000 0.00059 0.00059 1.08342 D14 -2.06106 0.00000 0.00000 0.00058 0.00058 -2.06048 D15 -0.32500 0.00000 0.00000 -0.00073 -0.00073 -0.32573 D16 0.00984 0.00000 0.00000 -0.00014 -0.00014 0.00970 D17 2.68169 -0.00001 0.00000 -0.00038 -0.00038 2.68131 D18 -3.12885 0.00000 0.00000 -0.00012 -0.00012 -3.12898 D19 -0.45700 -0.00001 0.00000 -0.00036 -0.00036 -0.45736 D20 -0.00008 0.00000 0.00000 0.00029 0.00029 0.00021 D21 2.63750 0.00000 0.00000 0.00046 0.00046 2.63796 D22 -2.63830 0.00002 0.00000 0.00063 0.00063 -2.63767 D23 -0.00072 0.00001 0.00000 0.00080 0.00080 0.00008 D24 2.28690 0.00002 0.00000 0.00039 0.00039 2.28729 D25 -1.41913 0.00000 0.00000 0.00002 0.00002 -1.41911 D26 -1.76116 0.00000 0.00000 -0.00003 -0.00003 -1.76119 D27 -1.40110 -0.00001 0.00000 0.00003 0.00003 -1.40107 D28 1.94560 0.00000 0.00000 -0.00023 -0.00023 1.94537 D29 2.30566 0.00000 0.00000 -0.00018 -0.00018 2.30548 D30 -1.03257 -0.00001 0.00000 -0.00058 -0.00058 -1.03315 D31 0.97045 0.00000 0.00000 -0.00069 -0.00069 0.96976 D32 3.10070 -0.00001 0.00000 -0.00074 -0.00074 3.09996 D33 0.19764 0.00001 0.00000 -0.00085 -0.00085 0.19679 D34 -1.92959 0.00001 0.00000 -0.00055 -0.00055 -1.93014 D35 -1.24142 0.00001 0.00000 -0.00009 -0.00009 -1.24150 D36 0.92235 0.00000 0.00000 -0.00036 -0.00036 0.92199 D37 2.93539 0.00000 0.00000 -0.00037 -0.00037 2.93502 D38 0.57464 0.00000 0.00000 -0.00089 -0.00089 0.57375 D39 2.73840 -0.00001 0.00000 -0.00116 -0.00116 2.73724 D40 -1.53174 0.00000 0.00000 -0.00117 -0.00117 -1.53291 D41 -2.95635 0.00000 0.00000 -0.00067 -0.00067 -2.95701 D42 -0.79258 -0.00001 0.00000 -0.00094 -0.00094 -0.79352 D43 1.22046 -0.00001 0.00000 -0.00095 -0.00095 1.21951 D44 1.63298 -0.00001 0.00000 -0.00036 -0.00036 1.63261 D45 -1.33951 0.00000 0.00000 -0.00035 -0.00035 -1.33985 D46 -0.59997 -0.00001 0.00000 0.00015 0.00015 -0.59982 D47 2.71073 0.00000 0.00000 0.00016 0.00016 2.71089 D48 2.94925 0.00000 0.00000 -0.00009 -0.00009 2.94916 D49 -0.02323 0.00000 0.00000 -0.00008 -0.00008 -0.02331 D50 -0.00077 0.00000 0.00000 0.00098 0.00098 0.00021 D51 2.16474 0.00000 0.00000 0.00095 0.00095 2.16569 D52 -2.08917 0.00000 0.00000 0.00090 0.00090 -2.08827 D53 -2.16669 0.00000 0.00000 0.00123 0.00123 -2.16546 D54 -0.00118 0.00001 0.00000 0.00119 0.00119 0.00001 D55 2.02809 0.00001 0.00000 0.00115 0.00115 2.02924 D56 2.08735 0.00000 0.00000 0.00128 0.00128 2.08862 D57 -2.03033 0.00000 0.00000 0.00124 0.00124 -2.02908 D58 -0.00106 0.00000 0.00000 0.00120 0.00120 0.00014 D59 -0.74075 0.00000 0.00000 0.00084 0.00084 -0.73992 D60 -1.30181 0.00000 0.00000 0.00039 0.00039 -1.30143 D61 1.45776 -0.00001 0.00000 0.00069 0.00069 1.45845 D62 0.89670 -0.00001 0.00000 0.00024 0.00024 0.89694 D63 -2.76505 0.00000 0.00000 0.00074 0.00074 -2.76431 D64 2.95708 0.00000 0.00000 0.00029 0.00029 2.95736 D65 -0.57353 0.00000 0.00000 -0.00046 -0.00046 -0.57399 D66 2.95700 0.00000 0.00000 -0.00068 -0.00068 2.95633 D67 -2.73698 0.00000 0.00000 -0.00036 -0.00036 -2.73734 D68 0.79355 0.00000 0.00000 -0.00057 -0.00057 0.79298 D69 1.53301 0.00001 0.00000 -0.00024 -0.00024 1.53277 D70 -1.21965 0.00000 0.00000 -0.00045 -0.00045 -1.22010 D71 2.23214 0.00002 0.00000 0.00029 0.00029 2.23243 D72 0.59984 0.00001 0.00000 -0.00023 -0.00023 0.59960 D73 -2.71095 0.00001 0.00000 -0.00014 -0.00014 -2.71108 D74 -1.31651 0.00001 0.00000 0.00041 0.00041 -1.31610 D75 -2.94882 0.00001 0.00000 -0.00012 -0.00012 -2.94894 D76 0.02358 0.00000 0.00000 -0.00002 -0.00002 0.02356 D77 -1.21276 0.00000 0.00000 0.00038 0.00038 -1.21238 D78 1.76038 0.00000 0.00000 0.00037 0.00037 1.76074 D79 -0.00016 0.00000 0.00000 0.00041 0.00041 0.00025 D80 2.97298 -0.00001 0.00000 0.00039 0.00039 2.97337 D81 -2.97321 0.00000 0.00000 0.00030 0.00030 -2.97291 D82 -0.00008 0.00000 0.00000 0.00028 0.00028 0.00021 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-7.375114D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609016 -1.730098 0.169529 2 8 0 -2.261045 -1.209018 1.305505 3 6 0 -2.613060 0.127562 1.028527 4 6 0 -2.144433 0.479861 -0.339313 5 6 0 -1.523211 -0.669211 -0.870543 6 1 0 -2.650450 1.259578 -0.913525 7 1 0 -1.463706 -0.935428 -1.928524 8 8 0 -3.209029 0.720273 1.913524 9 8 0 -1.254643 -2.895843 0.241330 10 6 0 0.618380 -0.318075 -0.851954 11 6 0 0.834947 -0.147234 0.612068 12 6 0 0.164614 1.093625 1.184520 13 6 0 -0.575785 1.891844 0.167670 14 6 0 -0.106874 1.944480 -1.144445 15 6 0 0.508508 0.805971 -1.669712 16 1 0 -0.520667 0.806411 2.027919 17 1 0 0.488632 -1.061933 1.165979 18 1 0 1.946277 -0.078017 0.780647 19 1 0 0.928027 -1.288236 -1.273667 20 1 0 -1.223130 2.691729 0.562729 21 1 0 -0.356410 2.793225 -1.797314 22 1 0 0.749337 0.747897 -2.740928 23 1 0 0.950339 1.765607 1.631004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409648 0.000000 3 C 2.279666 1.409637 0.000000 4 C 2.330130 2.360367 1.488191 0.000000 5 C 1.488151 2.360291 2.330040 1.410137 0.000000 6 H 3.346005 3.342109 2.248205 1.092580 2.234444 7 H 2.248208 3.342086 3.345909 2.234283 1.092582 8 O 3.406740 2.233948 1.220535 2.503286 3.538881 9 O 1.220532 2.233986 3.406751 3.538962 2.503255 10 C 2.828167 3.706682 3.765236 2.921068 2.170266 11 C 2.945208 3.345655 3.483920 3.189840 2.833991 12 C 3.485596 3.346733 2.945010 2.833808 3.190553 13 C 3.766435 3.708115 2.829180 2.170573 2.921388 14 C 4.181564 4.537318 3.782059 2.635336 2.985367 15 C 3.781317 4.536796 4.181497 2.985700 2.634903 16 H 3.327460 2.759121 2.416139 2.889124 3.403475 17 H 2.416502 2.757141 3.324798 3.402361 2.889493 18 H 3.967738 4.388189 4.570696 4.277786 3.887582 19 H 2.952058 4.102266 4.454647 3.665951 2.560131 20 H 4.456014 4.104243 2.953613 2.560242 3.666093 21 H 5.089002 5.410459 4.492617 3.267177 3.769455 22 H 4.491441 5.409763 5.089137 3.770080 3.266651 23 H 4.572325 4.389456 3.967869 3.887532 4.278379 6 7 8 9 10 6 H 0.000000 7 H 2.693814 0.000000 8 O 2.931735 4.533082 0.000000 9 O 4.533155 2.931758 4.437585 0.000000 10 C 3.630155 2.423882 4.834780 3.368735 0.000000 11 C 4.056420 3.515631 4.335908 3.472562 1.489782 12 C 3.514814 4.057033 3.471643 4.338174 2.519132 13 C 2.423422 3.629861 3.369653 4.836137 2.710978 14 C 2.644276 3.278664 4.524735 5.163960 2.393888 15 C 3.279724 2.643687 5.164010 4.523739 1.394374 16 H 3.659703 4.424564 2.692173 4.175800 3.294778 17 H 4.423526 3.661089 4.172263 2.693921 2.154580 18 H 5.078315 4.438777 5.338339 4.298476 2.118095 19 H 4.407557 2.504734 5.595313 3.105425 1.102242 20 H 2.503522 4.406868 3.107262 5.596897 3.801501 21 H 2.897546 3.891808 5.119071 6.109697 3.394718 22 H 3.893554 2.896746 6.110102 5.117289 2.172940 23 H 4.438059 5.078724 4.298009 5.340623 3.258375 11 12 13 14 15 11 C 0.000000 12 C 1.522096 0.000000 13 C 2.519026 1.489741 0.000000 14 C 2.889227 2.494341 1.394379 0.000000 15 C 2.494330 2.889229 2.393904 1.396710 0.000000 16 H 2.179853 1.124021 2.154468 3.395633 3.838186 17 H 1.124022 2.179854 3.294602 3.838126 3.395675 18 H 1.126173 2.170296 3.258357 3.465820 2.975379 19 H 2.206026 3.506957 3.801554 3.396788 2.172223 20 H 3.506826 2.205991 1.102245 2.172292 3.396828 21 H 3.983811 3.471518 2.172964 1.099488 2.171069 22 H 3.471480 3.983788 3.394775 2.171097 1.099489 23 H 2.170370 1.126176 2.118097 2.975368 3.465666 16 17 18 19 20 16 H 0.000000 17 H 2.291797 0.000000 18 H 2.902364 1.800362 0.000000 19 H 4.169740 2.489208 2.592619 0.000000 20 H 2.488908 4.169415 4.214751 4.882617 0.000000 21 H 4.313562 4.935326 4.493583 4.310720 2.516209 22 H 4.935406 4.313627 3.810025 2.516073 4.310830 23 H 1.800405 2.902482 2.261405 4.214685 2.592852 21 22 23 21 H 0.000000 22 H 2.509272 0.000000 23 H 3.810112 4.493320 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 -1.425488 -1.139578 -0.238283 2 8 0 -2.077261 0.000565 0.273941 3 6 0 -1.424679 1.140088 -0.238602 4 6 0 -0.291900 0.704835 -1.100041 5 6 0 -0.292339 -0.705302 -1.099661 6 1 0 0.066302 1.346472 -1.908573 7 1 0 0.065602 -1.347341 -1.907991 8 8 0 -1.885083 2.219249 0.097774 9 8 0 -1.886684 -2.218336 0.098287 10 6 0 1.369550 -1.355811 0.135255 11 6 0 0.965191 -0.759998 1.439460 12 6 0 0.966555 0.762097 1.438361 13 6 0 1.371705 1.355165 0.133197 14 6 0 2.307117 0.696673 -0.664103 15 6 0 2.306112 -0.700036 -0.662924 16 1 0 -0.043879 1.148074 1.744087 17 1 0 -0.045938 -1.143721 1.745729 18 1 0 1.691740 -1.129691 2.216454 19 1 0 1.210010 -2.441621 0.032776 20 1 0 1.213491 2.440994 0.028849 21 1 0 2.915883 1.251881 -1.392129 22 1 0 2.914215 -1.257390 -1.389865 23 1 0 1.693855 1.131712 2.214693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200670 0.8808634 0.6754195 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 470.5597129365 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000027 0.000234 Ang= 0.04 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) = -0.504198041751E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000008782 0.000006534 0.000029527 2 8 0.000006841 -0.000008210 -0.000000415 3 6 0.000000381 0.000000382 -0.000005354 4 6 0.000016634 -0.000006122 0.000010318 5 6 -0.000001917 0.000034481 -0.000026556 6 1 0.000006781 -0.000004716 -0.000002279 7 1 0.000019522 -0.000004475 -0.000000042 8 8 -0.000003826 0.000001053 0.000002518 9 8 -0.000001302 -0.000000823 0.000002871 10 6 0.000000658 -0.000017771 0.000025109 11 6 0.000009670 0.000005597 0.000014750 12 6 0.000009453 -0.000019181 0.000002378 13 6 -0.000028594 -0.000013555 -0.000000281 14 6 -0.000024813 0.000044522 0.000021467 15 6 0.000015109 -0.000020198 -0.000031858 16 1 -0.000001819 0.000002178 0.000000656 17 1 -0.000011202 -0.000002284 -0.000014281 18 1 -0.000002800 0.000009954 -0.000003546 19 1 -0.000004541 -0.000006852 -0.000005151 20 1 0.000003598 0.000007980 -0.000010189 21 1 -0.000001014 0.000004654 0.000003877 22 1 -0.000001971 -0.000001836 -0.000002624 23 1 0.000003932 -0.000011311 -0.000010897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044522 RMS 0.000013446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043108 RMS 0.000006516 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 21 22 23 24 25 26 27 28 29 30 31 32 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 --- -0.08685 0.00070 0.00700 0.00855 0.01049 Eigenvalues --- 0.01134 0.01322 0.01591 0.01685 0.01888 Eigenvalues --- 0.02026 0.02077 0.02560 0.02910 0.03197 Eigenvalues --- 0.03361 0.03630 0.03930 0.04154 0.04761 Eigenvalues --- 0.04978 0.05314 0.05934 0.05991 0.06931 Eigenvalues --- 0.07388 0.07982 0.08204 0.08638 0.09913 Eigenvalues --- 0.10807 0.11012 0.12499 0.12994 0.13302 Eigenvalues --- 0.13819 0.14989 0.15860 0.20114 0.24672 Eigenvalues --- 0.27024 0.28524 0.29021 0.30103 0.30647 Eigenvalues --- 0.31115 0.32691 0.33222 0.33841 0.34964 Eigenvalues --- 0.35235 0.35721 0.36466 0.38161 0.40087 Eigenvalues --- 0.41060 0.43991 0.47931 0.67162 0.70707 Eigenvalues --- 0.75859 1.19216 1.20610 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D17 D8 1 -0.22659 0.22412 -0.20609 -0.19438 0.18868 D72 D24 D21 D4 D6 1 0.18867 0.18138 -0.17909 0.16667 0.16014 RFO step: Lambda0=4.371431619D-10 Lambda=-5.18109435D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026055 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 -0.00001 0.00000 -0.00001 -0.00001 2.66384 R2 2.81220 0.00002 0.00000 0.00006 0.00006 2.81226 R3 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56653 -0.00001 0.00000 0.00020 0.00020 4.56673 R5 2.66383 0.00000 0.00000 0.00001 0.00001 2.66384 R6 5.21024 0.00000 0.00000 0.00134 0.00134 5.21158 R7 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81227 R8 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R9 2.66477 -0.00001 0.00000 -0.00003 -0.00003 2.66474 R10 2.06468 0.00000 0.00000 0.00003 0.00003 2.06471 R11 2.06468 0.00001 0.00000 0.00000 0.00000 2.06468 R12 4.99696 -0.00002 0.00000 -0.00028 -0.00028 4.99668 R13 4.58047 -0.00001 0.00000 -0.00031 -0.00031 4.58016 R14 4.73326 0.00000 0.00000 -0.00067 -0.00067 4.73259 R15 2.81528 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R16 2.63499 0.00002 0.00000 0.00002 0.00002 2.63501 R17 2.08293 0.00001 0.00000 0.00001 0.00001 2.08295 R18 2.87635 -0.00002 0.00000 -0.00004 -0.00004 2.87630 R19 2.12409 0.00000 0.00000 -0.00002 -0.00002 2.12407 R20 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R21 2.81520 0.00002 0.00000 0.00003 0.00003 2.81523 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.12816 -0.00001 0.00000 -0.00002 -0.00002 2.12814 R24 2.63500 0.00000 0.00000 0.00001 0.00001 2.63501 R25 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R26 2.63940 0.00004 0.00000 0.00009 0.00009 2.63949 R27 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90325 0.00001 0.00000 0.00003 0.00003 1.90329 A2 2.02634 -0.00001 0.00000 -0.00002 -0.00002 2.02632 A3 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A4 1.61184 0.00000 0.00000 -0.00001 -0.00001 1.61183 A5 1.55859 0.00000 0.00000 -0.00034 -0.00034 1.55825 A6 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88351 A7 1.76045 0.00000 0.00000 0.00018 0.00018 1.76063 A8 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A9 2.02630 0.00000 0.00000 0.00001 0.00001 2.02630 A10 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A11 1.86720 0.00001 0.00000 0.00006 0.00006 1.86726 A12 2.10152 -0.00001 0.00000 0.00003 0.00003 2.10154 A13 2.19885 0.00000 0.00000 -0.00007 -0.00007 2.19878 A14 1.86734 -0.00001 0.00000 -0.00006 -0.00006 1.86728 A15 2.10158 0.00000 0.00000 0.00001 0.00001 2.10159 A16 2.19856 0.00001 0.00000 0.00010 0.00010 2.19866 A17 1.35435 0.00000 0.00000 0.00010 0.00010 1.35444 A18 1.10922 0.00000 0.00000 0.00020 0.00020 1.10942 A19 1.40317 0.00000 0.00000 0.00030 0.00030 1.40348 A20 2.20253 0.00000 0.00000 -0.00004 -0.00004 2.20249 A21 1.44764 -0.00001 0.00000 0.00012 0.00012 1.44776 A22 2.08902 0.00000 0.00000 0.00000 0.00000 2.08903 A23 2.02203 0.00000 0.00000 0.00002 0.00002 2.02205 A24 2.10283 0.00000 0.00000 0.00002 0.00002 2.10285 A25 1.98129 0.00000 0.00000 -0.00001 -0.00001 1.98128 A26 1.92428 0.00000 0.00000 -0.00002 -0.00002 1.92426 A27 1.87298 0.00000 0.00000 -0.00003 -0.00003 1.87295 A28 1.92025 -0.00001 0.00000 0.00005 0.00005 1.92030 A29 1.90519 0.00000 0.00000 -0.00006 -0.00006 1.90513 A30 1.85489 0.00001 0.00000 0.00007 0.00007 1.85496 A31 1.98120 0.00001 0.00000 0.00003 0.00003 1.98123 A32 1.92025 0.00000 0.00000 0.00005 0.00005 1.92030 A33 1.90528 -0.00001 0.00000 -0.00013 -0.00013 1.90515 A34 1.92417 -0.00001 0.00000 -0.00002 -0.00002 1.92415 A35 1.87303 0.00000 0.00000 -0.00001 -0.00001 1.87301 A36 1.85496 0.00000 0.00000 0.00008 0.00008 1.85504 A37 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A38 2.02203 0.00001 0.00000 0.00008 0.00008 2.02211 A39 2.10293 -0.00001 0.00000 -0.00015 -0.00015 2.10278 A40 1.14238 0.00000 0.00000 0.00010 0.00010 1.14248 A41 1.81886 0.00000 0.00000 -0.00014 -0.00014 1.81872 A42 1.60429 0.00000 0.00000 -0.00001 -0.00001 1.60427 A43 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06151 A44 2.10782 0.00000 0.00000 -0.00001 -0.00001 2.10781 A45 2.10125 0.00001 0.00000 0.00004 0.00004 2.10129 A46 2.06152 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A47 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A48 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A49 1.86424 0.00000 0.00000 -0.00011 -0.00011 1.86413 A50 1.95586 0.00000 0.00000 -0.00038 -0.00038 1.95548 D1 0.01611 0.00000 0.00000 -0.00005 -0.00005 0.01606 D2 -3.12321 0.00000 0.00000 -0.00002 -0.00002 -3.12323 D3 -0.01005 0.00000 0.00000 0.00011 0.00011 -0.00994 D4 -2.68142 0.00000 0.00000 -0.00001 -0.00001 -2.68143 D5 3.12867 0.00000 0.00000 0.00008 0.00008 3.12875 D6 0.45730 0.00000 0.00000 -0.00004 -0.00004 0.45726 D7 -1.56009 0.00000 0.00000 -0.00041 -0.00041 -1.56050 D8 2.05173 -0.00001 0.00000 -0.00054 -0.00054 2.05119 D9 0.06890 0.00000 0.00000 0.00059 0.00059 0.06949 D10 2.42269 0.00000 0.00000 0.00056 0.00056 2.42325 D11 -0.01598 0.00000 0.00000 -0.00003 -0.00003 -0.01601 D12 3.12330 0.00000 0.00000 -0.00002 -0.00002 3.12328 D13 1.08342 0.00000 0.00000 -0.00036 -0.00036 1.08306 D14 -2.06048 0.00000 0.00000 -0.00035 -0.00035 -2.06083 D15 -0.32573 0.00000 0.00000 0.00048 0.00048 -0.32525 D16 0.00970 0.00000 0.00000 0.00010 0.00010 0.00980 D17 2.68131 0.00000 0.00000 0.00011 0.00011 2.68143 D18 -3.12898 0.00000 0.00000 0.00009 0.00009 -3.12888 D19 -0.45736 0.00000 0.00000 0.00010 0.00010 -0.45725 D20 0.00021 0.00000 0.00000 -0.00013 -0.00013 0.00008 D21 2.63796 0.00000 0.00000 -0.00003 -0.00003 2.63793 D22 -2.63767 0.00001 0.00000 -0.00018 -0.00018 -2.63785 D23 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D24 2.28729 0.00000 0.00000 -0.00012 -0.00012 2.28717 D25 -1.41911 0.00000 0.00000 -0.00006 -0.00006 -1.41917 D26 -1.76119 0.00000 0.00000 0.00000 0.00000 -1.76118 D27 -1.40107 0.00000 0.00000 -0.00004 -0.00004 -1.40112 D28 1.94537 0.00001 0.00000 -0.00009 -0.00009 1.94528 D29 2.30548 0.00001 0.00000 -0.00014 -0.00014 2.30534 D30 -1.03315 0.00000 0.00000 0.00032 0.00032 -1.03283 D31 0.96976 0.00000 0.00000 0.00034 0.00034 0.97010 D32 3.09996 0.00001 0.00000 0.00035 0.00035 3.10031 D33 0.19679 0.00000 0.00000 0.00038 0.00038 0.19717 D34 -1.93014 0.00001 0.00000 0.00029 0.00029 -1.92985 D35 -1.24150 0.00001 0.00000 0.00001 0.00001 -1.24149 D36 0.92199 0.00000 0.00000 0.00006 0.00006 0.92204 D37 2.93502 0.00001 0.00000 0.00011 0.00011 2.93513 D38 0.57375 0.00000 0.00000 0.00016 0.00016 0.57392 D39 2.73724 0.00000 0.00000 0.00021 0.00021 2.73745 D40 -1.53291 0.00000 0.00000 0.00026 0.00026 -1.53264 D41 -2.95701 0.00000 0.00000 0.00029 0.00029 -2.95672 D42 -0.79352 0.00000 0.00000 0.00034 0.00034 -0.79319 D43 1.21951 0.00000 0.00000 0.00039 0.00039 1.21990 D44 1.63261 0.00000 0.00000 0.00010 0.00010 1.63272 D45 -1.33985 0.00000 0.00000 0.00008 0.00008 -1.33978 D46 -0.59982 0.00000 0.00000 0.00007 0.00007 -0.59975 D47 2.71089 0.00000 0.00000 0.00005 0.00005 2.71094 D48 2.94916 0.00000 0.00000 -0.00006 -0.00006 2.94910 D49 -0.02331 0.00000 0.00000 -0.00008 -0.00008 -0.02340 D50 0.00021 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D51 2.16569 0.00000 0.00000 -0.00020 -0.00020 2.16549 D52 -2.08827 0.00000 0.00000 -0.00015 -0.00015 -2.08841 D53 -2.16546 0.00000 0.00000 -0.00024 -0.00024 -2.16570 D54 0.00001 0.00000 0.00000 -0.00020 -0.00020 -0.00019 D55 2.02924 0.00000 0.00000 -0.00015 -0.00015 2.02909 D56 2.08862 0.00000 0.00000 -0.00032 -0.00032 2.08831 D57 -2.02908 0.00000 0.00000 -0.00028 -0.00028 -2.02936 D58 0.00014 0.00000 0.00000 -0.00023 -0.00023 -0.00009 D59 -0.73992 0.00000 0.00000 -0.00046 -0.00046 -0.74038 D60 -1.30143 0.00000 0.00000 -0.00030 -0.00030 -1.30173 D61 1.45845 0.00000 0.00000 -0.00045 -0.00045 1.45800 D62 0.89694 0.00000 0.00000 -0.00029 -0.00029 0.89665 D63 -2.76431 0.00000 0.00000 -0.00045 -0.00045 -2.76476 D64 2.95736 0.00000 0.00000 -0.00029 -0.00029 2.95707 D65 -0.57399 -0.00001 0.00000 0.00011 0.00011 -0.57388 D66 2.95633 0.00000 0.00000 0.00037 0.00037 2.95670 D67 -2.73734 -0.00001 0.00000 0.00004 0.00004 -2.73730 D68 0.79298 0.00000 0.00000 0.00030 0.00030 0.79328 D69 1.53277 -0.00001 0.00000 -0.00004 -0.00004 1.53272 D70 -1.22010 0.00000 0.00000 0.00022 0.00022 -1.21988 D71 2.23243 0.00000 0.00000 0.00001 0.00001 2.23244 D72 0.59960 0.00000 0.00000 0.00011 0.00011 0.59971 D73 -2.71108 0.00000 0.00000 0.00007 0.00007 -2.71101 D74 -1.31610 0.00000 0.00000 -0.00021 -0.00021 -1.31631 D75 -2.94894 0.00000 0.00000 -0.00011 -0.00011 -2.94905 D76 0.02356 0.00000 0.00000 -0.00015 -0.00015 0.02341 D77 -1.21238 0.00000 0.00000 -0.00026 -0.00026 -1.21264 D78 1.76074 0.00000 0.00000 -0.00024 -0.00024 1.76050 D79 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D80 2.97337 0.00000 0.00000 -0.00019 -0.00019 2.97318 D81 -2.97291 0.00000 0.00000 -0.00017 -0.00017 -2.97309 D82 0.00021 0.00000 0.00000 -0.00015 -0.00015 0.00006 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.568733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,17) 2.4165 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,17) 2.7571 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R12 R(6,14) 2.6443 -DE/DX = 0.0 ! ! R13 R(7,10) 2.4239 -DE/DX = 0.0 ! ! R14 R(7,19) 2.5047 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3944 -DE/DX = 0.0 ! ! R17 R(10,19) 1.1022 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5221 -DE/DX = 0.0 ! ! R19 R(11,17) 1.124 -DE/DX = 0.0 ! ! R20 R(11,18) 1.1262 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4897 -DE/DX = 0.0 ! ! R22 R(12,16) 1.124 -DE/DX = 0.0 ! ! R23 R(12,23) 1.1262 -DE/DX = 0.0 ! ! R24 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R25 R(13,20) 1.1022 -DE/DX = 0.0 ! ! R26 R(14,15) 1.3967 -DE/DX = 0.0 ! ! R27 R(14,21) 1.0995 -DE/DX = 0.0 ! ! R28 R(15,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0483 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.1007 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8508 -DE/DX = 0.0 ! ! A4 A(5,1,17) 92.3515 -DE/DX = 0.0 ! ! A5 A(9,1,17) 89.3009 -DE/DX = 0.0 ! ! A6 A(1,2,3) 107.9183 -DE/DX = 0.0 ! ! A7 A(3,2,17) 100.8664 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.0518 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.0982 -DE/DX = 0.0 ! ! A10 A(4,3,8) 134.8498 -DE/DX = 0.0 ! ! A11 A(3,4,5) 106.9824 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.408 -DE/DX = 0.0 ! ! A13 A(5,4,6) 125.9847 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9906 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.4116 -DE/DX = 0.0 ! ! A16 A(4,5,7) 125.968 -DE/DX = 0.0 ! ! A17 A(4,6,14) 77.5984 -DE/DX = 0.0 ! ! A18 A(5,7,10) 63.5536 -DE/DX = 0.0 ! ! A19 A(5,7,19) 80.3958 -DE/DX = 0.0 ! ! A20 A(7,10,11) 126.1959 -DE/DX = 0.0 ! ! A21 A(7,10,15) 82.9435 -DE/DX = 0.0 ! ! A22 A(11,10,15) 119.6922 -DE/DX = 0.0 ! ! A23 A(11,10,19) 115.8538 -DE/DX = 0.0 ! ! A24 A(15,10,19) 120.4833 -DE/DX = 0.0 ! ! A25 A(10,11,12) 113.5193 -DE/DX = 0.0 ! ! A26 A(10,11,17) 110.2529 -DE/DX = 0.0 ! ! A27 A(10,11,18) 107.3138 -DE/DX = 0.0 ! ! A28 A(12,11,17) 110.0223 -DE/DX = 0.0 ! ! A29 A(12,11,18) 109.1591 -DE/DX = 0.0 ! ! A30 A(17,11,18) 106.2776 -DE/DX = 0.0 ! ! A31 A(11,12,13) 113.5143 -DE/DX = 0.0 ! ! A32 A(11,12,16) 110.0224 -DE/DX = 0.0 ! ! A33 A(11,12,23) 109.1647 -DE/DX = 0.0 ! ! A34 A(13,12,16) 110.247 -DE/DX = 0.0 ! ! A35 A(13,12,23) 107.3164 -DE/DX = 0.0 ! ! A36 A(16,12,23) 106.2811 -DE/DX = 0.0 ! ! A37 A(12,13,14) 119.6956 -DE/DX = 0.0 ! ! A38 A(12,13,20) 115.8537 -DE/DX = 0.0 ! ! A39 A(14,13,20) 120.4891 -DE/DX = 0.0 ! ! A40 A(6,14,13) 65.4534 -DE/DX = 0.0 ! ! A41 A(6,14,15) 104.2129 -DE/DX = 0.0 ! ! A42 A(6,14,21) 91.9189 -DE/DX = 0.0 ! ! A43 A(13,14,15) 118.1175 -DE/DX = 0.0 ! ! A44 A(13,14,21) 120.7691 -DE/DX = 0.0 ! ! A45 A(15,14,21) 120.3928 -DE/DX = 0.0 ! ! A46 A(10,15,14) 118.1165 -DE/DX = 0.0 ! ! A47 A(10,15,22) 120.7671 -DE/DX = 0.0 ! ! A48 A(14,15,22) 120.3954 -DE/DX = 0.0 ! ! A49 A(1,17,11) 106.8133 -DE/DX = 0.0 ! ! A50 A(2,17,11) 112.0626 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.9232 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.9469 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.5757 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -153.6339 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 179.2597 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 26.2015 -DE/DX = 0.0 ! ! D7 D(17,1,5,4) -89.3865 -DE/DX = 0.0 ! ! D8 D(17,1,5,7) 117.5553 -DE/DX = 0.0 ! ! D9 D(5,1,17,11) 3.9475 -DE/DX = 0.0 ! ! D10 D(9,1,17,11) 138.8101 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.9158 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 178.9521 -DE/DX = 0.0 ! ! D13 D(17,2,3,4) 62.0752 -DE/DX = 0.0 ! ! D14 D(17,2,3,8) -118.0569 -DE/DX = 0.0 ! ! D15 D(3,2,17,11) -18.663 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.5556 -DE/DX = 0.0 ! ! D17 D(2,3,4,6) 153.6279 -DE/DX = 0.0 ! ! D18 D(8,3,4,5) -179.2771 -DE/DX = 0.0 ! ! D19 D(8,3,4,6) -26.2048 -DE/DX = 0.0 ! ! D20 D(3,4,5,1) 0.0119 -DE/DX = 0.0 ! ! D21 D(3,4,5,7) 151.144 -DE/DX = 0.0 ! ! D22 D(6,4,5,1) -151.1276 -DE/DX = 0.0 ! ! D23 D(6,4,5,7) 0.0044 -DE/DX = 0.0 ! ! D24 D(3,4,6,14) 131.0522 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) -81.3093 -DE/DX = 0.0 ! ! D26 D(1,5,7,10) -100.9085 -DE/DX = 0.0 ! ! D27 D(1,5,7,19) -80.2756 -DE/DX = 0.0 ! ! D28 D(4,5,7,10) 111.4613 -DE/DX = 0.0 ! ! D29 D(4,5,7,19) 132.0943 -DE/DX = 0.0 ! ! D30 D(4,6,14,13) -59.1953 -DE/DX = 0.0 ! ! D31 D(4,6,14,15) 55.563 -DE/DX = 0.0 ! ! D32 D(4,6,14,21) 177.6144 -DE/DX = 0.0 ! ! D33 D(5,7,10,11) 11.2751 -DE/DX = 0.0 ! ! D34 D(5,7,10,15) -110.5888 -DE/DX = 0.0 ! ! D35 D(7,10,11,12) -71.133 -DE/DX = 0.0 ! ! D36 D(7,10,11,17) 52.8259 -DE/DX = 0.0 ! ! D37 D(7,10,11,18) 168.1643 -DE/DX = 0.0 ! ! D38 D(15,10,11,12) 32.8735 -DE/DX = 0.0 ! ! D39 D(15,10,11,17) 156.8324 -DE/DX = 0.0 ! ! D40 D(15,10,11,18) -87.8292 -DE/DX = 0.0 ! ! D41 D(19,10,11,12) -169.4245 -DE/DX = 0.0 ! ! D42 D(19,10,11,17) -45.4656 -DE/DX = 0.0 ! ! D43 D(19,10,11,18) 69.8728 -DE/DX = 0.0 ! ! D44 D(7,10,15,14) 93.5419 -DE/DX = 0.0 ! ! D45 D(7,10,15,22) -76.768 -DE/DX = 0.0 ! ! D46 D(11,10,15,14) -34.3673 -DE/DX = 0.0 ! ! D47 D(11,10,15,22) 155.3228 -DE/DX = 0.0 ! ! D48 D(19,10,15,14) 168.9743 -DE/DX = 0.0 ! ! D49 D(19,10,15,22) -1.3356 -DE/DX = 0.0 ! ! D50 D(10,11,12,13) 0.0122 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) 124.0849 -DE/DX = 0.0 ! ! D52 D(10,11,12,23) -119.6489 -DE/DX = 0.0 ! ! D53 D(17,11,12,13) -124.0719 -DE/DX = 0.0 ! ! D54 D(17,11,12,16) 0.0008 -DE/DX = 0.0 ! ! D55 D(17,11,12,23) 116.267 -DE/DX = 0.0 ! ! D56 D(18,11,12,13) 119.6694 -DE/DX = 0.0 ! ! D57 D(18,11,12,16) -116.258 -DE/DX = 0.0 ! ! D58 D(18,11,12,23) 0.0082 -DE/DX = 0.0 ! ! D59 D(10,11,17,1) -42.394 -DE/DX = 0.0 ! ! D60 D(10,11,17,2) -74.5662 -DE/DX = 0.0 ! ! D61 D(12,11,17,1) 83.563 -DE/DX = 0.0 ! ! D62 D(12,11,17,2) 51.3908 -DE/DX = 0.0 ! ! D63 D(18,11,17,1) -158.3833 -DE/DX = 0.0 ! ! D64 D(18,11,17,2) 169.4445 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -32.8874 -DE/DX = 0.0 ! ! D66 D(11,12,13,20) 169.3851 -DE/DX = 0.0 ! ! D67 D(16,12,13,14) -156.8381 -DE/DX = 0.0 ! ! D68 D(16,12,13,20) 45.4344 -DE/DX = 0.0 ! ! D69 D(23,12,13,14) 87.821 -DE/DX = 0.0 ! ! D70 D(23,12,13,20) -69.9065 -DE/DX = 0.0 ! ! D71 D(12,13,14,6) 127.9091 -DE/DX = 0.0 ! ! D72 D(12,13,14,15) 34.3546 -DE/DX = 0.0 ! ! D73 D(12,13,14,21) -155.3336 -DE/DX = 0.0 ! ! D74 D(20,13,14,6) -75.4072 -DE/DX = 0.0 ! ! D75 D(20,13,14,15) -168.9617 -DE/DX = 0.0 ! ! D76 D(20,13,14,21) 1.3501 -DE/DX = 0.0 ! ! D77 D(6,14,15,10) -69.4642 -DE/DX = 0.0 ! ! D78 D(6,14,15,22) 100.8831 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0144 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) 170.3617 -DE/DX = 0.0 ! ! D81 D(21,14,15,10) -170.3353 -DE/DX = 0.0 ! ! D82 D(21,14,15,22) 0.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609016 -1.730098 0.169529 2 8 0 -2.261045 -1.209018 1.305505 3 6 0 -2.613060 0.127562 1.028527 4 6 0 -2.144433 0.479861 -0.339313 5 6 0 -1.523211 -0.669211 -0.870543 6 1 0 -2.650450 1.259578 -0.913525 7 1 0 -1.463706 -0.935428 -1.928524 8 8 0 -3.209029 0.720273 1.913524 9 8 0 -1.254643 -2.895843 0.241330 10 6 0 0.618380 -0.318075 -0.851954 11 6 0 0.834947 -0.147234 0.612068 12 6 0 0.164614 1.093625 1.184520 13 6 0 -0.575785 1.891844 0.167670 14 6 0 -0.106874 1.944480 -1.144445 15 6 0 0.508508 0.805971 -1.669712 16 1 0 -0.520667 0.806411 2.027919 17 1 0 0.488632 -1.061933 1.165979 18 1 0 1.946277 -0.078017 0.780647 19 1 0 0.928027 -1.288236 -1.273667 20 1 0 -1.223130 2.691729 0.562729 21 1 0 -0.356410 2.793225 -1.797314 22 1 0 0.749337 0.747897 -2.740928 23 1 0 0.950339 1.765607 1.631004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409648 0.000000 3 C 2.279666 1.409637 0.000000 4 C 2.330130 2.360367 1.488191 0.000000 5 C 1.488151 2.360291 2.330040 1.410137 0.000000 6 H 3.346005 3.342109 2.248205 1.092580 2.234444 7 H 2.248208 3.342086 3.345909 2.234283 1.092582 8 O 3.406740 2.233948 1.220535 2.503286 3.538881 9 O 1.220532 2.233986 3.406751 3.538962 2.503255 10 C 2.828167 3.706682 3.765236 2.921068 2.170266 11 C 2.945208 3.345655 3.483920 3.189840 2.833991 12 C 3.485596 3.346733 2.945010 2.833808 3.190553 13 C 3.766435 3.708115 2.829180 2.170573 2.921388 14 C 4.181564 4.537318 3.782059 2.635336 2.985367 15 C 3.781317 4.536796 4.181497 2.985700 2.634903 16 H 3.327460 2.759121 2.416139 2.889124 3.403475 17 H 2.416502 2.757141 3.324798 3.402361 2.889493 18 H 3.967738 4.388189 4.570696 4.277786 3.887582 19 H 2.952058 4.102266 4.454647 3.665951 2.560131 20 H 4.456014 4.104243 2.953613 2.560242 3.666093 21 H 5.089002 5.410459 4.492617 3.267177 3.769455 22 H 4.491441 5.409763 5.089137 3.770080 3.266651 23 H 4.572325 4.389456 3.967869 3.887532 4.278379 6 7 8 9 10 6 H 0.000000 7 H 2.693814 0.000000 8 O 2.931735 4.533082 0.000000 9 O 4.533155 2.931758 4.437585 0.000000 10 C 3.630155 2.423882 4.834780 3.368735 0.000000 11 C 4.056420 3.515631 4.335908 3.472562 1.489782 12 C 3.514814 4.057033 3.471643 4.338174 2.519132 13 C 2.423422 3.629861 3.369653 4.836137 2.710978 14 C 2.644276 3.278664 4.524735 5.163960 2.393888 15 C 3.279724 2.643687 5.164010 4.523739 1.394374 16 H 3.659703 4.424564 2.692173 4.175800 3.294778 17 H 4.423526 3.661089 4.172263 2.693921 2.154580 18 H 5.078315 4.438777 5.338339 4.298476 2.118095 19 H 4.407557 2.504734 5.595313 3.105425 1.102242 20 H 2.503522 4.406868 3.107262 5.596897 3.801501 21 H 2.897546 3.891808 5.119071 6.109697 3.394718 22 H 3.893554 2.896746 6.110102 5.117289 2.172940 23 H 4.438059 5.078724 4.298009 5.340623 3.258375 11 12 13 14 15 11 C 0.000000 12 C 1.522096 0.000000 13 C 2.519026 1.489741 0.000000 14 C 2.889227 2.494341 1.394379 0.000000 15 C 2.494330 2.889229 2.393904 1.396710 0.000000 16 H 2.179853 1.124021 2.154468 3.395633 3.838186 17 H 1.124022 2.179854 3.294602 3.838126 3.395675 18 H 1.126173 2.170296 3.258357 3.465820 2.975379 19 H 2.206026 3.506957 3.801554 3.396788 2.172223 20 H 3.506826 2.205991 1.102245 2.172292 3.396828 21 H 3.983811 3.471518 2.172964 1.099488 2.171069 22 H 3.471480 3.983788 3.394775 2.171097 1.099489 23 H 2.170370 1.126176 2.118097 2.975368 3.465666 16 17 18 19 20 16 H 0.000000 17 H 2.291797 0.000000 18 H 2.902364 1.800362 0.000000 19 H 4.169740 2.489208 2.592619 0.000000 20 H 2.488908 4.169415 4.214751 4.882617 0.000000 21 H 4.313562 4.935326 4.493583 4.310720 2.516209 22 H 4.935406 4.313627 3.810025 2.516073 4.310830 23 H 1.800405 2.902482 2.261405 4.214685 2.592852 21 22 23 21 H 0.000000 22 H 2.509272 0.000000 23 H 3.810112 4.493320 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 -1.425488 -1.139578 -0.238283 2 8 0 -2.077261 0.000565 0.273941 3 6 0 -1.424679 1.140088 -0.238602 4 6 0 -0.291900 0.704835 -1.100041 5 6 0 -0.292339 -0.705302 -1.099661 6 1 0 0.066302 1.346472 -1.908573 7 1 0 0.065602 -1.347341 -1.907991 8 8 0 -1.885083 2.219249 0.097774 9 8 0 -1.886684 -2.218336 0.098287 10 6 0 1.369550 -1.355811 0.135255 11 6 0 0.965191 -0.759998 1.439460 12 6 0 0.966555 0.762097 1.438361 13 6 0 1.371705 1.355165 0.133197 14 6 0 2.307117 0.696673 -0.664103 15 6 0 2.306112 -0.700036 -0.662924 16 1 0 -0.043879 1.148074 1.744087 17 1 0 -0.045938 -1.143721 1.745729 18 1 0 1.691740 -1.129691 2.216454 19 1 0 1.210010 -2.441621 0.032776 20 1 0 1.213491 2.440994 0.028849 21 1 0 2.915883 1.251881 -1.392129 22 1 0 2.914215 -1.257390 -1.389865 23 1 0 1.693855 1.131712 2.214693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200670 0.8808634 0.6754195 ********************************************************************** 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 -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54275 -0.52983 -0.52326 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 0.09316 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 1 1 C 1S 0.37146 -0.16141 -0.33435 0.05815 0.08512 2 1PX -0.02019 0.07449 0.07373 -0.03934 0.16343 3 1PY 0.06833 0.00106 0.17586 -0.29551 -0.00670 4 1PZ 0.02464 -0.03761 -0.05565 0.02956 -0.13813 5 2 O 1S 0.48282 -0.29351 0.00012 -0.46088 -0.46410 6 1PX 0.11875 -0.04258 0.00006 -0.08632 0.01291 7 1PY -0.00006 0.00004 0.12222 0.00005 -0.00001 8 1PZ -0.08890 0.04144 -0.00003 0.06764 -0.01593 9 3 C 1S 0.37143 -0.16127 0.33443 0.05819 0.08510 10 1PX -0.02025 0.07445 -0.07364 -0.03913 0.16338 11 1PY -0.06832 -0.00104 0.17589 0.29556 0.00658 12 1PZ 0.02466 -0.03760 0.05564 0.02950 -0.13812 13 4 C 1S 0.27309 0.05622 0.06788 -0.09399 0.48712 14 1PX -0.05310 0.06862 -0.03168 0.02325 -0.03969 15 1PY -0.05237 -0.01357 0.04505 0.05796 -0.11731 16 1PZ 0.06039 0.00235 0.02502 -0.00879 -0.00354 17 5 C 1S 0.27313 0.05621 -0.06790 -0.09401 0.48722 18 1PX -0.05308 0.06865 0.03168 0.02322 -0.03960 19 1PY 0.05242 0.01354 0.04503 -0.05797 0.11728 20 1PZ 0.06037 0.00235 -0.02503 -0.00878 -0.00359 21 6 H 1S 0.07162 0.03079 0.02592 -0.01434 0.15376 22 7 H 1S 0.07163 0.03079 -0.02593 -0.01435 0.15382 23 8 O 1S 0.22133 -0.18450 0.54546 0.50955 -0.06024 24 1PX 0.03583 -0.01471 0.06987 0.05913 0.02654 25 1PY -0.09495 0.06416 -0.15919 -0.09970 0.01850 26 1PZ -0.02352 0.01541 -0.05009 -0.04227 -0.02492 27 9 O 1S 0.22135 -0.18474 -0.54541 0.50950 -0.06034 28 1PX 0.03591 -0.01479 -0.06999 0.05919 0.02654 29 1PY 0.09493 -0.06422 -0.15910 0.09964 -0.01853 30 1PZ -0.02354 0.01544 0.05012 -0.04228 -0.02491 31 10 C 1S 0.15887 0.32830 -0.02945 0.04127 -0.06090 32 1PX -0.00917 0.03561 0.00916 0.00894 -0.03844 33 1PY 0.04356 0.09157 0.00104 0.00708 -0.01830 34 1PZ -0.00193 0.00627 0.00086 0.00638 -0.06214 35 11 C 1S 0.14553 0.29654 -0.01741 0.04390 -0.18400 36 1PX -0.00083 0.03299 0.00403 0.00630 -0.02036 37 1PY 0.01970 0.04295 0.00901 0.00424 -0.03335 38 1PZ -0.03936 -0.07028 0.00615 -0.00608 -0.00338 39 12 C 1S 0.14550 0.29656 0.01734 0.04394 -0.18414 40 1PX -0.00087 0.03290 -0.00405 0.00628 -0.02032 41 1PY -0.01978 -0.04310 0.00901 -0.00424 0.03331 42 1PZ -0.03932 -0.07023 -0.00613 -0.00608 -0.00336 43 13 C 1S 0.15881 0.32833 0.02929 0.04131 -0.06123 44 1PX -0.00921 0.03545 -0.00917 0.00892 -0.03841 45 1PY -0.04355 -0.09162 0.00107 -0.00709 0.01827 46 1PZ -0.00185 0.00642 -0.00085 0.00640 -0.06214 47 14 C 1S 0.13697 0.34567 0.00917 0.04427 -0.05564 48 1PX -0.03832 -0.06832 -0.00475 -0.00450 -0.01087 49 1PY -0.02052 -0.05528 0.00573 -0.00645 0.01000 50 1PZ 0.02404 0.05975 0.00218 0.00924 -0.03141 51 15 C 1S 0.13699 0.34567 -0.00934 0.04426 -0.05548 52 1PX -0.03831 -0.06825 0.00479 -0.00449 -0.01093 53 1PY 0.02061 0.05548 0.00569 0.00648 -0.01013 54 1PZ 0.02400 0.05964 -0.00221 0.00923 -0.03135 55 16 H 1S 0.05887 0.07906 0.01737 0.01418 -0.05513 56 17 H 1S 0.05889 0.07904 -0.01735 0.01413 -0.05509 57 18 H 1S 0.04081 0.09349 -0.00489 0.01565 -0.07083 58 19 H 1S 0.04656 0.08598 -0.01504 0.01391 -0.00844 59 20 H 1S 0.04654 0.08600 0.01498 0.01391 -0.00855 60 21 H 1S 0.03400 0.08967 0.00311 0.01203 -0.01246 61 22 H 1S 0.03401 0.08967 -0.00316 0.01202 -0.01240 62 23 H 1S 0.04080 0.09349 0.00487 0.01566 -0.07088 6 7 8 9 10 O O O O O Eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86948 1 1 C 1S -0.02009 -0.03623 0.37413 0.02217 -0.06234 2 1PX -0.04992 -0.05225 0.09602 -0.01762 -0.00989 3 1PY -0.00338 -0.02186 0.11162 0.01955 -0.02100 4 1PZ 0.01774 0.01858 -0.07704 0.04024 0.02794 5 2 O 1S 0.11737 0.00006 -0.00001 -0.00006 0.08628 6 1PX -0.01335 -0.00001 -0.00009 0.00001 -0.04390 7 1PY 0.00001 0.00519 -0.25581 -0.06210 0.00003 8 1PZ -0.00344 -0.00003 0.00004 0.00002 0.04035 9 3 C 1S -0.02019 0.03625 -0.37412 -0.02215 -0.06229 10 1PX -0.05009 0.05217 -0.09592 0.01764 -0.00991 11 1PY 0.00349 -0.02191 0.11171 0.01950 0.02101 12 1PZ 0.01780 -0.01865 0.07703 -0.04023 0.02786 13 4 C 1S -0.06318 0.10687 -0.32422 0.06515 -0.00552 14 1PX 0.03003 0.02443 0.09610 0.01927 0.08779 15 1PY 0.01482 0.05908 -0.16923 0.03746 0.03622 16 1PZ -0.02244 0.02552 -0.04769 -0.02036 0.00675 17 5 C 1S -0.06285 -0.10665 0.32417 -0.06515 -0.00566 18 1PX 0.03010 -0.02435 -0.09623 -0.01930 0.08776 19 1PY -0.01503 0.05915 -0.16921 0.03755 -0.03619 20 1PZ -0.02235 -0.02568 0.04776 0.02035 0.00686 21 6 H 1S -0.00327 0.05884 -0.14624 0.05724 0.02585 22 7 H 1S -0.00308 -0.05869 0.14622 -0.05728 0.02570 23 8 O 1S 0.03403 -0.07895 0.30165 0.02813 0.02531 24 1PX -0.01029 0.01047 -0.05653 -0.00145 -0.00472 25 1PY -0.00550 0.00664 0.09874 0.02098 0.01801 26 1PZ -0.00044 0.00002 0.04470 -0.01647 0.01183 27 9 O 1S 0.03376 0.07899 -0.30167 -0.02811 0.02532 28 1PX -0.01025 -0.01049 0.05661 0.00145 -0.00471 29 1PY 0.00548 0.00665 0.09870 0.02099 -0.01802 30 1PZ -0.00044 -0.00004 -0.04471 0.01647 0.01189 31 10 C 1S 0.02206 -0.48296 -0.08464 -0.03551 0.39328 32 1PX 0.11639 -0.02870 -0.06299 -0.15136 -0.02182 33 1PY 0.01715 -0.00496 -0.00397 -0.00387 -0.10849 34 1PZ -0.16418 -0.00825 -0.02513 0.26029 -0.01703 35 11 C 1S -0.41503 -0.24735 -0.05588 0.37846 -0.17217 36 1PX 0.02434 -0.02869 -0.02444 -0.01400 0.04431 37 1PY -0.07977 0.12405 0.02776 -0.17811 -0.15675 38 1PZ -0.02801 0.08464 0.00861 0.01173 -0.17733 39 12 C 1S -0.41563 0.24622 0.05590 -0.37843 -0.17225 40 1PX 0.02442 0.02892 0.02452 0.01368 0.04455 41 1PY 0.07939 0.12408 0.02775 -0.17817 0.15638 42 1PZ -0.02791 -0.08493 -0.00866 -0.01144 -0.17757 43 13 C 1S 0.02089 0.48298 0.08474 0.03546 0.39326 44 1PX 0.11629 0.02894 0.06294 0.15132 -0.02169 45 1PY -0.01757 -0.00503 -0.00398 -0.00455 0.10851 46 1PZ -0.16419 0.00781 0.02512 -0.26031 -0.01728 47 14 C 1S 0.42627 0.24663 0.07548 0.29955 -0.21352 48 1PX 0.00279 -0.07637 -0.00465 -0.02622 -0.16753 49 1PY -0.09947 0.14727 0.04468 0.17321 0.22346 50 1PZ -0.02614 0.06405 0.02300 -0.01157 0.13308 51 15 C 1S 0.42686 -0.24561 -0.07560 -0.29949 -0.21354 52 1PX 0.00275 0.07661 0.00467 0.02650 -0.16787 53 1PY 0.09907 0.14730 0.04457 0.17324 -0.22299 54 1PZ -0.02616 -0.06436 -0.02306 0.01128 0.13344 55 16 H 1S -0.15788 0.09032 0.00599 -0.19073 -0.08911 56 17 H 1S -0.15766 -0.09073 -0.00600 0.19074 -0.08908 57 18 H 1S -0.14599 -0.09345 -0.03096 0.17955 -0.09278 58 19 H 1S -0.00010 -0.18258 -0.02192 -0.01379 0.22346 59 20 H 1S -0.00054 0.18257 0.02197 0.01375 0.22347 60 21 H 1S 0.15051 0.09064 0.03210 0.16578 -0.12565 61 22 H 1S 0.15073 -0.09027 -0.03215 -0.16577 -0.12566 62 23 H 1S -0.14620 0.09303 0.03099 -0.17954 -0.09282 11 12 13 14 15 O O O O O Eigenvalues -- -0.83226 -0.81028 -0.67967 -0.66424 -0.65438 1 1 C 1S -0.15364 0.34323 -0.05026 -0.05799 0.01461 2 1PX 0.25262 0.07863 0.04712 0.17127 0.14442 3 1PY -0.14931 0.01655 0.23905 0.14328 -0.11731 4 1PZ -0.19937 -0.04277 -0.01543 0.12669 0.26386 5 2 O 1S -0.00003 -0.29165 -0.13763 -0.04879 0.05292 6 1PX 0.00021 0.20661 0.23708 0.27217 0.11923 7 1PY 0.51821 -0.00012 -0.00019 -0.00014 -0.00025 8 1PZ -0.00007 -0.14985 -0.16928 0.11664 0.39572 9 3 C 1S 0.15369 0.34325 -0.05021 -0.05794 0.01481 10 1PX -0.25268 0.07865 0.04703 0.17118 0.14474 11 1PY -0.14908 -0.01660 -0.23898 -0.14326 0.11768 12 1PZ 0.19943 -0.04282 -0.01542 0.12667 0.26366 13 4 C 1S -0.26795 -0.20584 -0.04221 -0.01658 0.01474 14 1PX -0.00518 -0.21001 -0.08815 -0.00086 0.16333 15 1PY -0.15524 0.15974 -0.18376 -0.03880 0.00036 16 1PZ 0.03300 0.21429 0.15874 0.13061 0.11012 17 5 C 1S 0.26790 -0.20594 -0.04215 -0.01655 0.01492 18 1PX 0.00506 -0.21014 -0.08800 -0.00083 0.16353 19 1PY -0.15528 -0.15946 0.18387 0.03886 -0.00049 20 1PZ -0.03289 0.21439 0.15863 0.13064 0.11002 21 6 H 1S -0.17786 -0.16340 -0.18824 -0.07517 -0.01088 22 7 H 1S 0.17781 -0.16352 -0.18818 -0.07519 -0.01065 23 8 O 1S -0.14437 -0.22789 0.20237 0.13895 -0.09239 24 1PX -0.07205 0.10499 -0.13670 0.01187 0.19280 25 1PY -0.17857 -0.16557 0.21807 0.18705 -0.12072 26 1PZ 0.05889 -0.06953 0.10793 0.18559 0.13858 27 9 O 1S 0.14433 -0.22789 0.20244 0.13905 -0.09211 28 1PX 0.07195 0.10510 -0.13698 0.01162 0.19244 29 1PY -0.17862 0.16549 -0.21799 -0.18713 0.12039 30 1PZ -0.05885 -0.06953 0.10803 0.18571 0.13887 31 10 C 1S -0.02369 0.07059 0.00706 0.01993 -0.03463 32 1PX -0.08530 0.02133 0.04472 -0.08631 -0.11280 33 1PY -0.01217 -0.03848 0.18858 -0.22580 0.16943 34 1PZ 0.01106 0.02192 0.05250 -0.03285 -0.03810 35 11 C 1S 0.01834 -0.04350 -0.02624 -0.00203 -0.02472 36 1PX -0.01266 -0.00175 0.07402 -0.17757 -0.16077 37 1PY -0.00934 -0.04863 0.06246 -0.11554 0.07218 38 1PZ -0.00199 -0.03924 -0.13222 0.08105 -0.13787 39 12 C 1S -0.01833 -0.04341 -0.02608 -0.00192 -0.02432 40 1PX 0.01267 -0.00167 0.07396 -0.17734 -0.16089 41 1PY -0.00936 0.04861 -0.06272 0.11602 -0.07196 42 1PZ 0.00201 -0.03930 -0.13202 0.08095 -0.13742 43 13 C 1S 0.02376 0.07058 0.00694 0.01984 -0.03513 44 1PX 0.08528 0.02143 0.04456 -0.08588 -0.11273 45 1PY -0.01230 0.03843 -0.18864 0.22581 -0.16964 46 1PZ -0.01107 0.02188 0.05285 -0.03316 -0.03772 47 14 C 1S 0.10223 0.01914 -0.01766 0.03336 -0.01463 48 1PX 0.00790 0.02121 -0.09293 0.14166 -0.12357 49 1PY 0.05880 0.02625 -0.09833 0.10529 -0.15074 50 1PZ 0.01246 0.03321 0.16488 -0.20096 0.02640 51 15 C 1S -0.10230 0.01911 -0.01777 0.03325 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0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.85992 62 23 H 1S 0.00000 0.89710 Gross orbital populations: 1 1 1 C 1S 1.23799 2 1PX 0.81537 3 1PY 0.83818 4 1PZ 0.78574 5 2 O 1S 1.88356 6 1PX 1.53770 7 1PY 1.19062 8 1PZ 1.65268 9 3 C 1S 1.23801 10 1PX 0.81532 11 1PY 0.83824 12 1PZ 0.78573 13 4 C 1S 1.24875 14 1PX 0.97898 15 1PY 0.95404 16 1PZ 1.02352 17 5 C 1S 1.24874 18 1PX 0.97885 19 1PY 0.95413 20 1PZ 1.02340 21 6 H 1S 0.82937 22 7 H 1S 0.82940 23 8 O 1S 1.91063 24 1PX 1.58652 25 1PY 1.25739 26 1PZ 1.50873 27 9 O 1S 1.91063 28 1PX 1.58618 29 1PY 1.25782 30 1PZ 1.50862 31 10 C 1S 1.24748 32 1PX 0.90302 33 1PY 0.99785 34 1PZ 0.93238 35 11 C 1S 1.21365 36 1PX 1.03867 37 1PY 0.94812 38 1PZ 0.95109 39 12 C 1S 1.21365 40 1PX 1.03863 41 1PY 0.94824 42 1PZ 0.95101 43 13 C 1S 1.24748 44 1PX 0.90291 45 1PY 0.99780 46 1PZ 0.93247 47 14 C 1S 1.22224 48 1PX 0.96459 49 1PY 0.94525 50 1PZ 1.01693 51 15 C 1S 1.22225 52 1PX 0.96441 53 1PY 0.94538 54 1PZ 1.01686 55 16 H 1S 0.89250 56 17 H 1S 0.89251 57 18 H 1S 0.89710 58 19 H 1S 0.86188 59 20 H 1S 0.86189 60 21 H 1S 0.85992 61 22 H 1S 0.85992 62 23 H 1S 0.89710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677283 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205114 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829371 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 O 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 C 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 0.829400 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263270 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263251 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151527 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151521 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080650 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149009 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892505 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 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 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861877 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861894 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859924 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897098 Mulliken charges: 1 1 C 0.322717 2 O -0.264552 3 C 0.322701 4 C -0.205291 5 C -0.205114 6 H 0.170629 7 H 0.170600 8 O -0.263270 9 O -0.263251 10 C -0.080728 11 C -0.151527 12 C -0.151521 13 C -0.080650 14 C -0.149009 15 C -0.148904 16 H 0.107495 17 H 0.107493 18 H 0.102900 19 H 0.138123 20 H 0.138106 21 H 0.140076 22 H 0.140075 23 H 0.102902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322717 2 O -0.264552 3 C 0.322701 4 C -0.034662 5 C -0.034514 8 O -0.263270 9 O -0.263251 10 C 0.057395 11 C 0.058866 12 C 0.058876 13 C 0.057456 14 C -0.008933 15 C -0.008828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0020 Z= -1.7788 Tot= 5.5640 N-N= 4.705597129365D+02 E-N=-8.432710101408D+02 KE=-4.715047179040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555551 -1.376119 2 O -1.456668 -1.327811 3 O -1.444571 -1.217899 4 O -1.369112 -1.145831 5 O -1.232376 -1.113417 6 O -1.190131 -1.112247 7 O -1.181079 -1.101746 8 O -0.971653 -0.881527 9 O -0.892346 -0.842376 10 O -0.869476 -0.816811 11 O -0.832265 -0.754365 12 O -0.810282 -0.749299 13 O -0.679673 -0.639170 14 O -0.664243 -0.629680 15 O -0.654381 -0.615123 16 O -0.646804 -0.643090 17 O -0.632040 -0.595774 18 O -0.590502 -0.525198 19 O -0.583276 -0.553980 20 O -0.570266 -0.509095 21 O -0.555322 -0.523293 22 O -0.548264 -0.514528 23 O -0.542753 -0.508643 24 O -0.529828 -0.514933 25 O -0.523258 -0.511970 26 O -0.480190 -0.473187 27 O -0.469636 -0.493674 28 O -0.455376 -0.452536 29 O -0.455297 -0.426546 30 O -0.445453 -0.442837 31 O -0.432448 -0.396185 32 O -0.425435 -0.394448 33 O -0.366692 -0.382895 34 O -0.342745 -0.389000 35 V -0.040453 -0.296906 36 V -0.020123 -0.296947 37 V 0.033850 -0.254345 38 V 0.052599 -0.227817 39 V 0.063098 -0.248701 40 V 0.067023 -0.244163 41 V 0.093156 -0.254166 42 V 0.106067 -0.202544 43 V 0.115639 -0.250979 44 V 0.118897 -0.254745 45 V 0.123461 -0.291236 46 V 0.127542 -0.301558 47 V 0.132485 -0.283539 48 V 0.138317 -0.200420 49 V 0.143074 -0.212383 50 V 0.146728 -0.270025 51 V 0.147400 -0.259349 52 V 0.154502 -0.248405 53 V 0.155345 -0.274838 54 V 0.157695 -0.249806 55 V 0.158960 -0.262757 56 V 0.163874 -0.209420 57 V 0.175670 -0.215839 58 V 0.181714 -0.167720 59 V 0.190907 -0.185494 60 V 0.195322 -0.111870 61 V 0.226274 -0.079684 62 V 0.229794 -0.088317 Total kinetic energy from orbitals=-4.715047179040D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RAM1|ZDO|C10H10O3|AM5713|04-Feb-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||MA_cyclohexadiene_TS_AM1_Berny_AlteredGe ometry||0,1|C,-1.6090160969,-1.7300975407,0.1695292362|O,-2.2610453317 ,-1.209017655,1.3055047109|C,-2.6130600921,0.127561677,1.0285266653|C, -2.1444329644,0.479860603,-0.3393131173|C,-1.5232112014,-0.6692110141, -0.870543413|H,-2.6504496093,1.2595781559,-0.9135250251|H,-1.463705672 3,-0.9354277136,-1.9285237079|O,-3.2090289456,0.7202732562,1.913524203 6|O,-1.2546428168,-2.8958434823,0.241330401|C,0.6183796752,-0.31807501 53,-0.8519539002|C,0.8349467736,-0.1472339351,0.6120684097|C,0.1646137 22,1.093624835,1.1845199354|C,-0.5757846456,1.8918437719,0.1676696011| C,-0.1068735161,1.9444798205,-1.1444453047|C,0.5085075123,0.8059714153 ,-1.6697117101|H,-0.5206670949,0.8064107459,2.0279191761|H,0.488631547 7,-1.061933116,1.1659794635|H,1.946277407,-0.078017416,0.7806474602|H, 0.9280266925,-1.2882364543,-1.2736672972|H,-1.2231302709,2.6917290908, 0.562728733|H,-0.3564095856,2.7932248469,-1.7973141379|H,0.7493367836, 0.7478969452,-2.7409277082|H,0.9503386699,1.7656067588,1.6310040356||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.814e-009|RMSF=1 .345e-005|Dipole=1.0160657,1.2389407,-1.4915244|PG=C01 [X(C10H10O3)]|| @ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:25:47 2016. 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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.chk" ---------------------------------------------- MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6090160969,-1.7300975407,0.1695292362 O,0,-2.2610453317,-1.209017655,1.3055047109 C,0,-2.6130600921,0.127561677,1.0285266653 C,0,-2.1444329644,0.479860603,-0.3393131173 C,0,-1.5232112014,-0.6692110141,-0.870543413 H,0,-2.6504496093,1.2595781559,-0.9135250251 H,0,-1.4637056723,-0.9354277136,-1.9285237079 O,0,-3.2090289456,0.7202732562,1.9135242036 O,0,-1.2546428168,-2.8958434823,0.241330401 C,0,0.6183796752,-0.3180750153,-0.8519539002 C,0,0.8349467736,-0.1472339351,0.6120684097 C,0,0.164613722,1.093624835,1.1845199354 C,0,-0.5757846456,1.8918437719,0.1676696011 C,0,-0.1068735161,1.9444798205,-1.1444453047 C,0,0.5085075123,0.8059714153,-1.6697117101 H,0,-0.5206670949,0.8064107459,2.0279191761 H,0,0.4886315477,-1.061933116,1.1659794635 H,0,1.946277407,-0.078017416,0.7806474602 H,0,0.9280266925,-1.2882364543,-1.2736672972 H,0,-1.2231302709,2.6917290908,0.562728733 H,0,-0.3564095856,2.7932248469,-1.7973141379 H,0,0.7493367836,0.7478969452,-2.7409277082 H,0,0.9503386699,1.7656067588,1.6310040356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.4165 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.7571 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4101 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.6443 calculate D2E/DX2 analytically ! ! R13 R(7,10) 2.4239 calculate D2E/DX2 analytically ! ! R14 R(7,19) 2.5047 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3944 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.1022 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5221 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.124 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4897 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.124 calculate D2E/DX2 analytically ! ! R23 R(12,23) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(13,20) 1.1022 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.3967 calculate D2E/DX2 analytically ! ! R27 R(14,21) 1.0995 calculate D2E/DX2 analytically ! ! R28 R(15,22) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0483 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.1007 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8508 calculate D2E/DX2 analytically ! ! A4 A(5,1,17) 92.3515 calculate D2E/DX2 analytically ! ! A5 A(9,1,17) 89.3009 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 107.9183 calculate D2E/DX2 analytically ! ! A7 A(3,2,17) 100.8664 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.0518 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.0982 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 134.8498 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 106.9824 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.408 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 125.9847 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9906 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.4116 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 125.968 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 77.5984 calculate D2E/DX2 analytically ! ! A18 A(5,7,10) 63.5536 calculate D2E/DX2 analytically ! ! A19 A(5,7,19) 80.3958 calculate D2E/DX2 analytically ! ! A20 A(7,10,11) 126.1959 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 82.9435 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 119.6922 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 115.8538 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 120.4833 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 113.5193 calculate D2E/DX2 analytically ! ! A26 A(10,11,17) 110.2529 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 107.3138 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 110.0223 calculate D2E/DX2 analytically ! ! A29 A(12,11,18) 109.1591 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 106.2776 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 113.5143 calculate D2E/DX2 analytically ! ! A32 A(11,12,16) 110.0224 calculate D2E/DX2 analytically ! ! A33 A(11,12,23) 109.1647 calculate D2E/DX2 analytically ! ! A34 A(13,12,16) 110.247 calculate D2E/DX2 analytically ! ! A35 A(13,12,23) 107.3164 calculate D2E/DX2 analytically ! ! A36 A(16,12,23) 106.2811 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 119.6956 calculate D2E/DX2 analytically ! ! A38 A(12,13,20) 115.8537 calculate D2E/DX2 analytically ! ! A39 A(14,13,20) 120.4891 calculate D2E/DX2 analytically ! ! A40 A(6,14,13) 65.4534 calculate D2E/DX2 analytically ! ! A41 A(6,14,15) 104.2129 calculate D2E/DX2 analytically ! ! A42 A(6,14,21) 91.9189 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 118.1175 calculate D2E/DX2 analytically ! ! A44 A(13,14,21) 120.7691 calculate D2E/DX2 analytically ! ! A45 A(15,14,21) 120.3928 calculate D2E/DX2 analytically ! ! A46 A(10,15,14) 118.1165 calculate D2E/DX2 analytically ! ! A47 A(10,15,22) 120.7671 calculate D2E/DX2 analytically ! ! A48 A(14,15,22) 120.3954 calculate D2E/DX2 analytically ! ! A49 A(1,17,11) 106.8133 calculate D2E/DX2 analytically ! ! A50 A(2,17,11) 112.0626 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.9232 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -178.9469 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -0.5757 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -153.6339 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 179.2597 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,7) 26.2015 calculate D2E/DX2 analytically ! ! D7 D(17,1,5,4) -89.3865 calculate D2E/DX2 analytically ! ! D8 D(17,1,5,7) 117.5553 calculate D2E/DX2 analytically ! ! D9 D(5,1,17,11) 3.9475 calculate D2E/DX2 analytically ! ! D10 D(9,1,17,11) 138.8101 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.9158 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 178.9521 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,4) 62.0752 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,8) -118.0569 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,11) -18.663 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 0.5556 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,6) 153.6279 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,5) -179.2771 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,6) -26.2048 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,1) 0.0119 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,7) 151.144 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,1) -151.1276 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) 0.0044 calculate D2E/DX2 analytically ! ! D24 D(3,4,6,14) 131.0522 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) -81.3093 calculate D2E/DX2 analytically ! ! D26 D(1,5,7,10) -100.9085 calculate D2E/DX2 analytically ! ! D27 D(1,5,7,19) -80.2756 calculate D2E/DX2 analytically ! ! D28 D(4,5,7,10) 111.4613 calculate D2E/DX2 analytically ! ! D29 D(4,5,7,19) 132.0943 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,13) -59.1953 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,15) 55.563 calculate D2E/DX2 analytically ! ! D32 D(4,6,14,21) 177.6144 calculate D2E/DX2 analytically ! ! D33 D(5,7,10,11) 11.2751 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,15) -110.5888 calculate D2E/DX2 analytically ! ! D35 D(7,10,11,12) -71.133 calculate D2E/DX2 analytically ! ! D36 D(7,10,11,17) 52.8259 calculate D2E/DX2 analytically ! ! D37 D(7,10,11,18) 168.1643 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,12) 32.8735 calculate D2E/DX2 analytically ! ! D39 D(15,10,11,17) 156.8324 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,18) -87.8292 calculate D2E/DX2 analytically ! ! D41 D(19,10,11,12) -169.4245 calculate D2E/DX2 analytically ! ! D42 D(19,10,11,17) -45.4656 calculate D2E/DX2 analytically ! ! D43 D(19,10,11,18) 69.8728 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,14) 93.5419 calculate D2E/DX2 analytically ! ! D45 D(7,10,15,22) -76.768 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,14) -34.3673 calculate D2E/DX2 analytically ! ! D47 D(11,10,15,22) 155.3228 calculate D2E/DX2 analytically ! ! D48 D(19,10,15,14) 168.9743 calculate D2E/DX2 analytically ! ! D49 D(19,10,15,22) -1.3356 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,13) 0.0122 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) 124.0849 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,23) -119.6489 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,13) -124.0719 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,16) 0.0008 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,23) 116.267 calculate D2E/DX2 analytically ! ! D56 D(18,11,12,13) 119.6694 calculate D2E/DX2 analytically ! ! D57 D(18,11,12,16) -116.258 calculate D2E/DX2 analytically ! ! D58 D(18,11,12,23) 0.0082 calculate D2E/DX2 analytically ! ! D59 D(10,11,17,1) -42.394 calculate D2E/DX2 analytically ! ! D60 D(10,11,17,2) -74.5662 calculate D2E/DX2 analytically ! ! D61 D(12,11,17,1) 83.563 calculate D2E/DX2 analytically ! ! D62 D(12,11,17,2) 51.3908 calculate D2E/DX2 analytically ! ! D63 D(18,11,17,1) -158.3833 calculate D2E/DX2 analytically ! ! D64 D(18,11,17,2) 169.4445 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -32.8874 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,20) 169.3851 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,14) -156.8381 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,20) 45.4344 calculate D2E/DX2 analytically ! ! D69 D(23,12,13,14) 87.821 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,20) -69.9065 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,6) 127.9091 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,15) 34.3546 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,21) -155.3336 calculate D2E/DX2 analytically ! ! D74 D(20,13,14,6) -75.4072 calculate D2E/DX2 analytically ! ! D75 D(20,13,14,15) -168.9617 calculate D2E/DX2 analytically ! ! D76 D(20,13,14,21) 1.3501 calculate D2E/DX2 analytically ! ! D77 D(6,14,15,10) -69.4642 calculate D2E/DX2 analytically ! ! D78 D(6,14,15,22) 100.8831 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 0.0144 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) 170.3617 calculate D2E/DX2 analytically ! ! D81 D(21,14,15,10) -170.3353 calculate D2E/DX2 analytically ! ! D82 D(21,14,15,22) 0.012 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 -1.609016 -1.730098 0.169529 2 8 0 -2.261045 -1.209018 1.305505 3 6 0 -2.613060 0.127562 1.028527 4 6 0 -2.144433 0.479861 -0.339313 5 6 0 -1.523211 -0.669211 -0.870543 6 1 0 -2.650450 1.259578 -0.913525 7 1 0 -1.463706 -0.935428 -1.928524 8 8 0 -3.209029 0.720273 1.913524 9 8 0 -1.254643 -2.895843 0.241330 10 6 0 0.618380 -0.318075 -0.851954 11 6 0 0.834947 -0.147234 0.612068 12 6 0 0.164614 1.093625 1.184520 13 6 0 -0.575785 1.891844 0.167670 14 6 0 -0.106874 1.944480 -1.144445 15 6 0 0.508508 0.805971 -1.669712 16 1 0 -0.520667 0.806411 2.027919 17 1 0 0.488632 -1.061933 1.165979 18 1 0 1.946277 -0.078017 0.780647 19 1 0 0.928027 -1.288236 -1.273667 20 1 0 -1.223130 2.691729 0.562729 21 1 0 -0.356410 2.793225 -1.797314 22 1 0 0.749337 0.747897 -2.740928 23 1 0 0.950339 1.765607 1.631004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409648 0.000000 3 C 2.279666 1.409637 0.000000 4 C 2.330130 2.360367 1.488191 0.000000 5 C 1.488151 2.360291 2.330040 1.410137 0.000000 6 H 3.346005 3.342109 2.248205 1.092580 2.234444 7 H 2.248208 3.342086 3.345909 2.234283 1.092582 8 O 3.406740 2.233948 1.220535 2.503286 3.538881 9 O 1.220532 2.233986 3.406751 3.538962 2.503255 10 C 2.828167 3.706682 3.765236 2.921068 2.170266 11 C 2.945208 3.345655 3.483920 3.189840 2.833991 12 C 3.485596 3.346733 2.945010 2.833808 3.190553 13 C 3.766435 3.708115 2.829180 2.170573 2.921388 14 C 4.181564 4.537318 3.782059 2.635336 2.985367 15 C 3.781317 4.536796 4.181497 2.985700 2.634903 16 H 3.327460 2.759121 2.416139 2.889124 3.403475 17 H 2.416502 2.757141 3.324798 3.402361 2.889493 18 H 3.967738 4.388189 4.570696 4.277786 3.887582 19 H 2.952058 4.102266 4.454647 3.665951 2.560131 20 H 4.456014 4.104243 2.953613 2.560242 3.666093 21 H 5.089002 5.410459 4.492617 3.267177 3.769455 22 H 4.491441 5.409763 5.089137 3.770080 3.266651 23 H 4.572325 4.389456 3.967869 3.887532 4.278379 6 7 8 9 10 6 H 0.000000 7 H 2.693814 0.000000 8 O 2.931735 4.533082 0.000000 9 O 4.533155 2.931758 4.437585 0.000000 10 C 3.630155 2.423882 4.834780 3.368735 0.000000 11 C 4.056420 3.515631 4.335908 3.472562 1.489782 12 C 3.514814 4.057033 3.471643 4.338174 2.519132 13 C 2.423422 3.629861 3.369653 4.836137 2.710978 14 C 2.644276 3.278664 4.524735 5.163960 2.393888 15 C 3.279724 2.643687 5.164010 4.523739 1.394374 16 H 3.659703 4.424564 2.692173 4.175800 3.294778 17 H 4.423526 3.661089 4.172263 2.693921 2.154580 18 H 5.078315 4.438777 5.338339 4.298476 2.118095 19 H 4.407557 2.504734 5.595313 3.105425 1.102242 20 H 2.503522 4.406868 3.107262 5.596897 3.801501 21 H 2.897546 3.891808 5.119071 6.109697 3.394718 22 H 3.893554 2.896746 6.110102 5.117289 2.172940 23 H 4.438059 5.078724 4.298009 5.340623 3.258375 11 12 13 14 15 11 C 0.000000 12 C 1.522096 0.000000 13 C 2.519026 1.489741 0.000000 14 C 2.889227 2.494341 1.394379 0.000000 15 C 2.494330 2.889229 2.393904 1.396710 0.000000 16 H 2.179853 1.124021 2.154468 3.395633 3.838186 17 H 1.124022 2.179854 3.294602 3.838126 3.395675 18 H 1.126173 2.170296 3.258357 3.465820 2.975379 19 H 2.206026 3.506957 3.801554 3.396788 2.172223 20 H 3.506826 2.205991 1.102245 2.172292 3.396828 21 H 3.983811 3.471518 2.172964 1.099488 2.171069 22 H 3.471480 3.983788 3.394775 2.171097 1.099489 23 H 2.170370 1.126176 2.118097 2.975368 3.465666 16 17 18 19 20 16 H 0.000000 17 H 2.291797 0.000000 18 H 2.902364 1.800362 0.000000 19 H 4.169740 2.489208 2.592619 0.000000 20 H 2.488908 4.169415 4.214751 4.882617 0.000000 21 H 4.313562 4.935326 4.493583 4.310720 2.516209 22 H 4.935406 4.313627 3.810025 2.516073 4.310830 23 H 1.800405 2.902482 2.261405 4.214685 2.592852 21 22 23 21 H 0.000000 22 H 2.509272 0.000000 23 H 3.810112 4.493320 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 -1.425488 -1.139578 -0.238283 2 8 0 -2.077261 0.000565 0.273941 3 6 0 -1.424679 1.140088 -0.238602 4 6 0 -0.291900 0.704835 -1.100041 5 6 0 -0.292339 -0.705302 -1.099661 6 1 0 0.066302 1.346472 -1.908573 7 1 0 0.065602 -1.347341 -1.907991 8 8 0 -1.885083 2.219249 0.097774 9 8 0 -1.886684 -2.218336 0.098287 10 6 0 1.369550 -1.355811 0.135255 11 6 0 0.965191 -0.759998 1.439460 12 6 0 0.966555 0.762097 1.438361 13 6 0 1.371705 1.355165 0.133197 14 6 0 2.307117 0.696673 -0.664103 15 6 0 2.306112 -0.700036 -0.662924 16 1 0 -0.043879 1.148074 1.744087 17 1 0 -0.045938 -1.143721 1.745729 18 1 0 1.691740 -1.129691 2.216454 19 1 0 1.210010 -2.441621 0.032776 20 1 0 1.213491 2.440994 0.028849 21 1 0 2.915883 1.251881 -1.392129 22 1 0 2.914215 -1.257390 -1.389865 23 1 0 1.693855 1.131712 2.214693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200670 0.8808634 0.6754195 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.693782751413 -2.153489775075 -0.450290244853 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.925454008457 0.001068028699 0.517673240220 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.692253995928 2.154454999770 -0.450891632467 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.551611310865 1.331945402705 -2.078775406681 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.552440510472 -1.332828001492 -2.078057370845 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.125292595698 2.544464154739 -3.606679992238 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 0.123970441376 -2.546106407664 -3.605580598482 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 23 - 26 -3.562290199947 4.193772373514 0.184765744555 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.565316056774 -4.192046703273 0.185735405670 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 2.588074254320 -2.562111987846 0.255595254291 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 35 - 38 1.823947160887 -1.436188234108 2.720185059497 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 39 - 42 1.826524906341 1.440155319935 2.718107856418 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 2.592146554494 2.560890833328 0.251705826482 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 47 - 50 4.359818419589 1.316521782113 -1.254972919193 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 51 - 54 4.357920309197 -1.322876774801 -1.252745353069 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 55 - 55 -0.082918750650 2.169546118318 3.295847475186 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 56 - 56 -0.086810072633 -2.161319339539 3.298950013633 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 57 - 57 3.196924530732 -2.134805956675 4.188491952409 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 58 - 58 2.286588429956 -4.613994271600 0.061938132198 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 59 - 59 2.293165339491 4.612810044045 0.054516197731 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 60 - 60 5.510220756846 2.365711596376 -2.630742867557 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 61 - 61 5.507067934273 -2.376122997793 -2.626464212180 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 3.200922699433 2.138626081100 4.185162358257 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 470.5597129365 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\MA_cyclohexadiene_TS_AM1_Berny_AlteredGeometry.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) = -0.504198041770E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=1.47D-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= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.48D-09 Max=1.02D-08 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 -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54275 -0.52983 -0.52326 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 0.09316 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 1 1 C 1S 0.37146 -0.16141 -0.33435 0.05815 0.08512 2 1PX -0.02019 0.07449 0.07373 -0.03934 0.16343 3 1PY 0.06833 0.00106 0.17586 -0.29552 -0.00670 4 1PZ 0.02464 -0.03761 -0.05565 0.02956 -0.13813 5 2 O 1S 0.48282 -0.29351 0.00012 -0.46088 -0.46410 6 1PX 0.11875 -0.04258 0.00006 -0.08632 0.01291 7 1PY -0.00006 0.00004 0.12222 0.00005 -0.00001 8 1PZ -0.08890 0.04144 -0.00003 0.06764 -0.01593 9 3 C 1S 0.37143 -0.16127 0.33443 0.05819 0.08510 10 1PX -0.02025 0.07445 -0.07364 -0.03913 0.16338 11 1PY -0.06832 -0.00104 0.17589 0.29556 0.00658 12 1PZ 0.02466 -0.03760 0.05564 0.02950 -0.13812 13 4 C 1S 0.27309 0.05622 0.06788 -0.09399 0.48712 14 1PX -0.05310 0.06862 -0.03168 0.02325 -0.03969 15 1PY -0.05237 -0.01357 0.04505 0.05796 -0.11731 16 1PZ 0.06039 0.00235 0.02502 -0.00879 -0.00354 17 5 C 1S 0.27313 0.05621 -0.06790 -0.09401 0.48722 18 1PX -0.05308 0.06865 0.03168 0.02322 -0.03960 19 1PY 0.05242 0.01354 0.04503 -0.05797 0.11728 20 1PZ 0.06037 0.00235 -0.02503 -0.00878 -0.00359 21 6 H 1S 0.07162 0.03079 0.02592 -0.01434 0.15376 22 7 H 1S 0.07163 0.03079 -0.02593 -0.01435 0.15382 23 8 O 1S 0.22133 -0.18450 0.54546 0.50955 -0.06024 24 1PX 0.03583 -0.01471 0.06987 0.05913 0.02654 25 1PY -0.09495 0.06416 -0.15919 -0.09970 0.01850 26 1PZ -0.02352 0.01541 -0.05009 -0.04227 -0.02492 27 9 O 1S 0.22135 -0.18474 -0.54541 0.50950 -0.06034 28 1PX 0.03591 -0.01479 -0.06999 0.05919 0.02654 29 1PY 0.09493 -0.06422 -0.15910 0.09964 -0.01853 30 1PZ -0.02354 0.01544 0.05012 -0.04228 -0.02491 31 10 C 1S 0.15887 0.32830 -0.02945 0.04127 -0.06090 32 1PX -0.00917 0.03561 0.00916 0.00894 -0.03844 33 1PY 0.04356 0.09157 0.00104 0.00708 -0.01830 34 1PZ -0.00193 0.00627 0.00086 0.00638 -0.06214 35 11 C 1S 0.14553 0.29654 -0.01741 0.04390 -0.18400 36 1PX -0.00083 0.03299 0.00403 0.00630 -0.02036 37 1PY 0.01970 0.04295 0.00901 0.00424 -0.03335 38 1PZ -0.03936 -0.07028 0.00615 -0.00608 -0.00338 39 12 C 1S 0.14550 0.29656 0.01734 0.04394 -0.18414 40 1PX -0.00087 0.03290 -0.00405 0.00628 -0.02032 41 1PY -0.01978 -0.04310 0.00901 -0.00424 0.03331 42 1PZ -0.03932 -0.07023 -0.00613 -0.00608 -0.00336 43 13 C 1S 0.15881 0.32833 0.02929 0.04131 -0.06123 44 1PX -0.00921 0.03545 -0.00917 0.00892 -0.03841 45 1PY -0.04355 -0.09162 0.00107 -0.00709 0.01827 46 1PZ -0.00185 0.00642 -0.00085 0.00640 -0.06214 47 14 C 1S 0.13697 0.34567 0.00917 0.04427 -0.05564 48 1PX -0.03832 -0.06832 -0.00475 -0.00450 -0.01087 49 1PY -0.02052 -0.05528 0.00573 -0.00645 0.01000 50 1PZ 0.02404 0.05975 0.00218 0.00924 -0.03141 51 15 C 1S 0.13699 0.34567 -0.00934 0.04426 -0.05548 52 1PX -0.03831 -0.06825 0.00479 -0.00449 -0.01093 53 1PY 0.02061 0.05548 0.00569 0.00648 -0.01013 54 1PZ 0.02400 0.05964 -0.00221 0.00923 -0.03135 55 16 H 1S 0.05887 0.07906 0.01737 0.01418 -0.05513 56 17 H 1S 0.05889 0.07904 -0.01735 0.01413 -0.05509 57 18 H 1S 0.04081 0.09349 -0.00489 0.01565 -0.07083 58 19 H 1S 0.04656 0.08598 -0.01504 0.01391 -0.00844 59 20 H 1S 0.04654 0.08600 0.01498 0.01391 -0.00855 60 21 H 1S 0.03400 0.08967 0.00311 0.01203 -0.01246 61 22 H 1S 0.03401 0.08967 -0.00316 0.01202 -0.01240 62 23 H 1S 0.04080 0.09349 0.00487 0.01566 -0.07088 6 7 8 9 10 O O O O O Eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86948 1 1 C 1S -0.02009 -0.03623 0.37413 0.02217 -0.06234 2 1PX -0.04992 -0.05225 0.09602 -0.01762 -0.00989 3 1PY -0.00338 -0.02186 0.11162 0.01955 -0.02100 4 1PZ 0.01774 0.01858 -0.07704 0.04024 0.02794 5 2 O 1S 0.11737 0.00006 -0.00001 -0.00006 0.08628 6 1PX -0.01335 -0.00001 -0.00009 0.00001 -0.04390 7 1PY 0.00001 0.00519 -0.25581 -0.06210 0.00003 8 1PZ -0.00344 -0.00003 0.00004 0.00002 0.04035 9 3 C 1S -0.02019 0.03625 -0.37412 -0.02215 -0.06229 10 1PX -0.05009 0.05217 -0.09592 0.01764 -0.00991 11 1PY 0.00349 -0.02191 0.11171 0.01950 0.02101 12 1PZ 0.01780 -0.01865 0.07703 -0.04023 0.02786 13 4 C 1S -0.06318 0.10687 -0.32422 0.06515 -0.00552 14 1PX 0.03003 0.02443 0.09610 0.01927 0.08779 15 1PY 0.01482 0.05908 -0.16923 0.03746 0.03622 16 1PZ -0.02244 0.02552 -0.04769 -0.02036 0.00675 17 5 C 1S -0.06285 -0.10665 0.32417 -0.06515 -0.00566 18 1PX 0.03010 -0.02435 -0.09623 -0.01930 0.08776 19 1PY -0.01503 0.05915 -0.16921 0.03755 -0.03619 20 1PZ -0.02235 -0.02568 0.04776 0.02035 0.00686 21 6 H 1S -0.00327 0.05884 -0.14624 0.05724 0.02585 22 7 H 1S -0.00308 -0.05869 0.14622 -0.05728 0.02570 23 8 O 1S 0.03403 -0.07895 0.30165 0.02813 0.02531 24 1PX -0.01029 0.01047 -0.05653 -0.00145 -0.00472 25 1PY -0.00550 0.00664 0.09874 0.02098 0.01801 26 1PZ -0.00044 0.00002 0.04470 -0.01647 0.01183 27 9 O 1S 0.03376 0.07899 -0.30167 -0.02811 0.02532 28 1PX -0.01025 -0.01049 0.05661 0.00145 -0.00471 29 1PY 0.00548 0.00665 0.09870 0.02099 -0.01802 30 1PZ -0.00044 -0.00004 -0.04471 0.01647 0.01189 31 10 C 1S 0.02206 -0.48296 -0.08464 -0.03551 0.39328 32 1PX 0.11639 -0.02870 -0.06299 -0.15136 -0.02182 33 1PY 0.01715 -0.00496 -0.00397 -0.00387 -0.10849 34 1PZ -0.16418 -0.00825 -0.02513 0.26029 -0.01703 35 11 C 1S -0.41503 -0.24735 -0.05588 0.37846 -0.17217 36 1PX 0.02434 -0.02869 -0.02444 -0.01400 0.04431 37 1PY -0.07977 0.12405 0.02776 -0.17811 -0.15675 38 1PZ -0.02801 0.08464 0.00861 0.01173 -0.17733 39 12 C 1S -0.41563 0.24622 0.05590 -0.37843 -0.17225 40 1PX 0.02442 0.02892 0.02452 0.01368 0.04455 41 1PY 0.07939 0.12408 0.02775 -0.17817 0.15638 42 1PZ -0.02791 -0.08493 -0.00866 -0.01144 -0.17757 43 13 C 1S 0.02089 0.48298 0.08474 0.03546 0.39326 44 1PX 0.11629 0.02894 0.06294 0.15132 -0.02169 45 1PY -0.01757 -0.00503 -0.00398 -0.00455 0.10851 46 1PZ -0.16419 0.00781 0.02512 -0.26031 -0.01728 47 14 C 1S 0.42627 0.24663 0.07548 0.29955 -0.21352 48 1PX 0.00279 -0.07637 -0.00465 -0.02622 -0.16753 49 1PY -0.09947 0.14727 0.04468 0.17321 0.22346 50 1PZ -0.02614 0.06405 0.02300 -0.01157 0.13308 51 15 C 1S 0.42686 -0.24561 -0.07560 -0.29949 -0.21354 52 1PX 0.00275 0.07661 0.00467 0.02650 -0.16787 53 1PY 0.09907 0.14730 0.04457 0.17324 -0.22299 54 1PZ -0.02616 -0.06436 -0.02306 0.01128 0.13344 55 16 H 1S -0.15788 0.09032 0.00599 -0.19073 -0.08911 56 17 H 1S -0.15766 -0.09073 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0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 C 1S 1.22225 52 1PX 0.00000 0.96441 53 1PY 0.00000 0.00000 0.94538 54 1PZ 0.00000 0.00000 0.00000 1.01686 55 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.89250 56 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 17 H 1S 0.89251 57 18 H 1S 0.00000 0.89710 58 19 H 1S 0.00000 0.00000 0.86188 59 20 H 1S 0.00000 0.00000 0.00000 0.86189 60 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.85992 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.85992 62 23 H 1S 0.00000 0.89710 Gross orbital populations: 1 1 1 C 1S 1.23799 2 1PX 0.81537 3 1PY 0.83818 4 1PZ 0.78574 5 2 O 1S 1.88356 6 1PX 1.53770 7 1PY 1.19062 8 1PZ 1.65268 9 3 C 1S 1.23801 10 1PX 0.81532 11 1PY 0.83824 12 1PZ 0.78573 13 4 C 1S 1.24875 14 1PX 0.97898 15 1PY 0.95404 16 1PZ 1.02352 17 5 C 1S 1.24874 18 1PX 0.97885 19 1PY 0.95413 20 1PZ 1.02340 21 6 H 1S 0.82937 22 7 H 1S 0.82940 23 8 O 1S 1.91063 24 1PX 1.58652 25 1PY 1.25739 26 1PZ 1.50873 27 9 O 1S 1.91063 28 1PX 1.58618 29 1PY 1.25782 30 1PZ 1.50862 31 10 C 1S 1.24748 32 1PX 0.90302 33 1PY 0.99785 34 1PZ 0.93238 35 11 C 1S 1.21365 36 1PX 1.03867 37 1PY 0.94812 38 1PZ 0.95109 39 12 C 1S 1.21365 40 1PX 1.03863 41 1PY 0.94824 42 1PZ 0.95101 43 13 C 1S 1.24748 44 1PX 0.90291 45 1PY 0.99780 46 1PZ 0.93247 47 14 C 1S 1.22224 48 1PX 0.96459 49 1PY 0.94525 50 1PZ 1.01693 51 15 C 1S 1.22225 52 1PX 0.96441 53 1PY 0.94538 54 1PZ 1.01686 55 16 H 1S 0.89250 56 17 H 1S 0.89251 57 18 H 1S 0.89710 58 19 H 1S 0.86188 59 20 H 1S 0.86189 60 21 H 1S 0.85992 61 22 H 1S 0.85992 62 23 H 1S 0.89710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677283 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205114 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829371 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 O 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 C 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 0.829400 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263270 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263251 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151527 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151521 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080650 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149009 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892505 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 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 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861877 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861894 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859924 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897098 Mulliken charges: 1 1 C 0.322717 2 O -0.264552 3 C 0.322701 4 C -0.205291 5 C -0.205114 6 H 0.170629 7 H 0.170600 8 O -0.263270 9 O -0.263251 10 C -0.080728 11 C -0.151527 12 C -0.151521 13 C -0.080650 14 C -0.149009 15 C -0.148904 16 H 0.107495 17 H 0.107493 18 H 0.102900 19 H 0.138123 20 H 0.138106 21 H 0.140076 22 H 0.140075 23 H 0.102902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322717 2 O -0.264552 3 C 0.322701 4 C -0.034662 5 C -0.034514 8 O -0.263270 9 O -0.263251 10 C 0.057395 11 C 0.058866 12 C 0.058876 13 C 0.057456 14 C -0.008933 15 C -0.008828 APT charges: 1 1 C 1.154951 2 O -0.819597 3 C 1.155006 4 C -0.136333 5 C -0.135823 6 H 0.094464 7 H 0.094418 8 O -0.718153 9 O -0.718149 10 C -0.119642 11 C -0.063188 12 C -0.063198 13 C -0.119158 14 C -0.157279 15 C -0.156881 16 H 0.057117 17 H 0.057108 18 H 0.058141 19 H 0.098382 20 H 0.098336 21 H 0.140654 22 H 0.140653 23 H 0.058152 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154951 2 O -0.819597 3 C 1.155006 4 C -0.041870 5 C -0.041405 8 O -0.718153 9 O -0.718149 10 C -0.021260 11 C 0.052061 12 C 0.052071 13 C -0.020822 14 C -0.016625 15 C -0.016228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0020 Z= -1.7788 Tot= 5.5640 N-N= 4.705597129365D+02 E-N=-8.432710101470D+02 KE=-4.715047178983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555551 -1.376119 2 O -1.456668 -1.327811 3 O -1.444571 -1.217899 4 O -1.369112 -1.145831 5 O -1.232376 -1.113417 6 O -1.190131 -1.112247 7 O -1.181079 -1.101746 8 O -0.971653 -0.881527 9 O -0.892346 -0.842376 10 O -0.869476 -0.816811 11 O -0.832265 -0.754365 12 O -0.810282 -0.749299 13 O -0.679673 -0.639170 14 O -0.664243 -0.629680 15 O -0.654381 -0.615123 16 O -0.646804 -0.643090 17 O -0.632040 -0.595774 18 O -0.590502 -0.525198 19 O -0.583276 -0.553980 20 O -0.570266 -0.509095 21 O -0.555322 -0.523293 22 O -0.548264 -0.514528 23 O -0.542753 -0.508643 24 O -0.529828 -0.514933 25 O -0.523258 -0.511970 26 O -0.480190 -0.473187 27 O -0.469636 -0.493674 28 O -0.455376 -0.452536 29 O -0.455297 -0.426546 30 O -0.445453 -0.442837 31 O -0.432448 -0.396185 32 O -0.425435 -0.394448 33 O -0.366692 -0.382895 34 O -0.342745 -0.389000 35 V -0.040453 -0.296906 36 V -0.020123 -0.296947 37 V 0.033850 -0.254345 38 V 0.052599 -0.227817 39 V 0.063098 -0.248701 40 V 0.067023 -0.244163 41 V 0.093156 -0.254166 42 V 0.106067 -0.202544 43 V 0.115639 -0.250979 44 V 0.118897 -0.254745 45 V 0.123461 -0.291236 46 V 0.127542 -0.301558 47 V 0.132485 -0.283539 48 V 0.138317 -0.200420 49 V 0.143074 -0.212383 50 V 0.146728 -0.270025 51 V 0.147400 -0.259349 52 V 0.154502 -0.248405 53 V 0.155345 -0.274838 54 V 0.157695 -0.249806 55 V 0.158960 -0.262757 56 V 0.163874 -0.209420 57 V 0.175670 -0.215839 58 V 0.181714 -0.167720 59 V 0.190907 -0.185494 60 V 0.195322 -0.111870 61 V 0.226274 -0.079684 62 V 0.229794 -0.088317 Total kinetic energy from orbitals=-4.715047178983D+01 Exact polarizability: 112.811 0.004 122.737 -7.066 -0.011 70.269 Approx polarizability: 87.615 0.007 117.865 -8.104 -0.017 51.679 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 --- -812.2165 -1.2549 -0.7986 -0.0047 0.4400 1.2708 Low frequencies --- 1.7822 60.8616 123.8656 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3345284 16.5316433 8.9843231 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 -- -812.2165 60.8616 123.8656 Red. masses -- 7.0438 4.4898 7.1637 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8977 0.5533 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 4 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 5 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 6 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 0.26 0.13 7 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 8 8 0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.32 -0.07 0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 11 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.05 -0.04 0.00 12 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 13 6 0.32 0.07 0.16 0.10 0.04 -0.12 0.15 -0.06 0.03 14 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 15 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 16 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 17 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 18 1 -0.07 0.03 0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 19 1 0.04 -0.02 0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 20 1 0.04 0.02 0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 21 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 23 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 4 5 6 A A A Frequencies -- 139.2060 167.4976 218.9043 Red. masses -- 8.3652 14.3990 4.4354 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1517 0.3664 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 11 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 12 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 13 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 14 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 15 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 16 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 17 1 -0.24 -0.01 -0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 18 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 20 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 23 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7413 257.8331 359.4260 Red. masses -- 3.8327 1.9107 3.0026 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3481 0.1317 2.8047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 0.06 2 8 -0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 0.05 4 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.13 5 6 -0.04 0.00 0.02 0.01 -0.01 0.01 0.09 0.00 0.13 6 1 -0.04 0.00 0.02 0.04 -0.01 0.01 0.08 -0.01 0.12 7 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 0.12 8 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 0.03 0.02 -0.03 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 0.03 -0.02 -0.03 10 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 0.10 -0.03 0.04 11 6 -0.12 0.00 -0.16 0.13 0.04 0.04 -0.14 0.00 -0.05 12 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 -0.14 0.00 -0.05 13 6 0.07 0.00 -0.10 0.09 0.03 0.03 0.10 0.03 0.04 14 6 0.22 0.00 0.08 0.07 -0.02 0.05 -0.08 0.00 -0.12 15 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 -0.08 0.00 -0.12 16 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 -0.20 0.00 -0.24 17 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 -0.20 0.00 -0.24 18 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 -0.33 0.01 0.12 19 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 0.23 -0.06 0.12 20 1 0.09 0.00 -0.13 0.15 0.03 0.02 0.23 0.06 0.12 21 1 0.39 0.00 0.22 0.16 -0.03 0.12 -0.20 -0.01 -0.24 22 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 -0.20 0.01 -0.24 23 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 -0.33 -0.01 0.12 10 11 12 A A A Frequencies -- 390.6213 446.5821 500.7889 Red. masses -- 11.0382 7.0419 2.1242 Frc consts -- 0.9923 0.8274 0.3139 IR Inten -- 19.5859 0.0300 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 2 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 5 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 6 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 7 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 8 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 10 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 11 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 12 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 13 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 14 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 15 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 16 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 17 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 18 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 19 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 20 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 21 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 22 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 23 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 13 14 15 A A A Frequencies -- 554.9176 581.9213 601.5183 Red. masses -- 6.2305 5.5741 5.5633 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4630 0.4695 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 2 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 3 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 4 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 5 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 6 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 7 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 8 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 10 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.04 0.31 0.04 11 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 12 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 13 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 14 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 15 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 16 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 17 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 18 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 19 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 20 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 21 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 22 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 23 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 16 17 18 A A A Frequencies -- 674.2329 698.0901 734.5066 Red. masses -- 6.7820 12.1760 6.0624 Frc consts -- 1.8165 3.4961 1.9270 IR Inten -- 9.2653 0.8730 4.8133 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 2 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 3 6 0.27 -0.03 0.32 0.05 0.39 0.04 -0.09 -0.06 -0.30 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 5 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 6 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 7 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 8 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 10 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 11 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 12 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 13 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 14 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 15 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 16 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 20 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 22 1 -0.06 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 23 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5537 802.3185 819.7510 Red. masses -- 5.8248 1.1455 1.2140 Frc consts -- 2.0430 0.4345 0.4806 IR Inten -- 7.5817 72.0695 0.3707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 5 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 6 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 7 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 11 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 12 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 13 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 14 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 15 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 16 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 17 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 18 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 19 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 20 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 21 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 22 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 23 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 22 23 24 A A A Frequencies -- 877.5712 891.8657 971.0587 Red. masses -- 1.5089 1.1532 1.4846 Frc consts -- 0.6846 0.5405 0.8248 IR Inten -- 1.2836 13.6533 1.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 4 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 5 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 6 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 7 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 8 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 11 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 12 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 13 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 14 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 15 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 16 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 17 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 18 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 19 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 20 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 21 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 22 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 23 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7285 984.8313 996.8506 Red. masses -- 1.3221 1.4607 2.0549 Frc consts -- 0.7431 0.8347 1.2031 IR Inten -- 0.0532 2.7380 0.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 2 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 5 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 6 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 7 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 8 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 11 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 12 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 13 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 14 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 15 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 16 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 17 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 18 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 19 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 20 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 21 1 -0.20 0.00 -0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 22 1 -0.20 0.00 -0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 23 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1253 1063.8339 1069.0066 Red. masses -- 1.6383 2.0735 2.1183 Frc consts -- 1.0828 1.3826 1.4263 IR Inten -- 0.0569 1.9136 19.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 3 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 4 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 5 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 6 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 7 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 8 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 10 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 11 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 12 6 -0.13 0.00 0.02 0.03 -0.15 -0.12 0.03 0.00 -0.02 13 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 14 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 15 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 16 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 17 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 18 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 19 1 0.17 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 20 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 21 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 22 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 23 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9934 1099.6116 1101.8401 Red. masses -- 1.1723 5.1593 1.6995 Frc consts -- 0.8297 3.6755 1.2157 IR Inten -- 3.2175 2.8554 9.3961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 2 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 0.03 0.00 3 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 4 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 -0.04 -0.02 -0.01 5 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 0.04 -0.02 0.01 6 1 -0.32 0.56 0.22 -0.36 0.22 0.33 0.11 0.09 0.14 7 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 -0.11 0.09 -0.14 8 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 -0.01 0.00 9 8 -0.01 -0.03 0.01 0.07 0.13 -0.04 0.00 -0.01 0.00 10 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 11 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 12 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.01 0.10 13 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 14 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 16 1 0.02 0.03 -0.03 -0.01 0.00 0.01 -0.07 -0.26 0.12 17 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 0.07 -0.26 -0.12 18 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 -0.17 -0.27 19 1 -0.13 0.01 0.04 0.15 0.00 -0.09 -0.15 0.11 0.02 20 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 0.15 0.11 -0.02 21 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 0.15 -0.36 -0.20 22 1 0.01 0.00 0.01 -0.02 0.03 -0.02 -0.15 -0.36 0.20 23 1 -0.01 -0.11 0.05 0.00 0.10 -0.04 -0.12 -0.17 0.27 34 35 36 A A A Frequencies -- 1160.5980 1167.4889 1182.3507 Red. masses -- 1.1600 1.1565 1.2251 Frc consts -- 0.9206 0.9287 1.0091 IR Inten -- 1.3484 3.2346 0.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 1 0.09 -0.03 0.01 0.02 0.00 0.01 -0.08 0.03 -0.02 7 1 0.09 0.03 0.01 -0.02 0.00 -0.01 -0.08 -0.03 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 0.03 -0.01 0.01 0.00 0.01 0.02 0.04 0.04 11 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 -0.02 -0.05 12 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 0.02 -0.05 13 6 -0.03 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.04 0.04 14 6 -0.03 -0.03 0.03 0.00 0.01 0.00 -0.04 -0.02 0.03 15 6 -0.03 0.03 0.03 0.00 0.01 0.00 -0.04 0.02 0.03 16 1 0.09 0.35 -0.30 0.07 0.41 -0.08 -0.02 -0.08 -0.01 17 1 0.09 -0.35 -0.29 -0.07 0.41 0.08 -0.02 0.08 -0.01 18 1 -0.09 0.38 0.29 0.01 -0.51 -0.17 0.05 -0.10 -0.12 19 1 0.12 0.02 -0.08 -0.06 0.00 0.12 0.20 0.05 -0.38 20 1 0.12 -0.02 -0.08 0.06 0.00 -0.12 0.20 -0.06 -0.38 21 1 -0.03 -0.01 0.04 -0.01 0.03 0.01 -0.21 0.41 0.22 22 1 -0.03 0.01 0.04 0.01 0.03 -0.01 -0.21 -0.41 0.22 23 1 -0.09 -0.39 0.29 -0.02 -0.51 0.17 0.05 0.10 -0.12 37 38 39 A A A Frequencies -- 1198.6776 1203.1106 1208.2386 Red. masses -- 1.4797 1.5013 2.0230 Frc consts -- 1.2526 1.2804 1.7400 IR Inten -- 92.3784 0.8594 162.3615 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 3 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 4 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 5 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 6 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 7 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 8 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 11 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 12 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 13 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 14 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 15 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 16 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 17 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 18 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 19 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 20 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 21 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 22 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 23 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7492 1304.0332 1335.8878 Red. masses -- 1.1072 2.6350 1.3208 Frc consts -- 1.0075 2.6400 1.3888 IR Inten -- 3.1991 0.0543 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 5 6 0.01 0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 6 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 7 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 0.02 0.03 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 11 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 12 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 13 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 14 6 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 15 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 16 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 17 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 18 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 19 1 -0.12 0.01 0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 20 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 21 1 -0.03 0.04 0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 22 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 23 1 0.07 0.36 -0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5315 1401.5545 1409.4102 Red. masses -- 8.1498 1.1166 3.5025 Frc consts -- 9.2979 1.2923 4.0992 IR Inten -- 220.3825 5.3855 1.5287 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 0.20 0.00 0.01 0.00 0.01 0.01 0.02 7 1 -0.23 -0.25 0.20 0.00 0.01 0.00 0.01 -0.01 0.02 8 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.02 0.02 -0.01 -0.09 -0.04 11 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 12 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 13 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 14 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 15 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 16 1 -0.06 -0.04 -0.12 0.23 0.24 0.39 0.05 0.27 -0.27 17 1 -0.06 0.04 -0.13 -0.23 0.24 -0.40 0.05 -0.27 -0.27 18 1 0.10 0.08 -0.05 0.35 0.25 -0.19 0.07 -0.19 -0.19 19 1 -0.01 -0.01 0.02 0.00 0.02 0.01 0.14 -0.07 -0.35 20 1 -0.01 0.01 0.02 0.00 0.02 -0.01 0.14 0.07 -0.35 21 1 0.00 0.00 -0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 22 1 0.00 0.00 -0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 23 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 0.07 0.19 -0.19 46 47 48 A A A Frequencies -- 1415.2031 1442.4088 1470.6944 Red. masses -- 1.1211 2.2877 6.0534 Frc consts -- 1.3229 2.8043 7.7143 IR Inten -- 3.2428 2.8754 95.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 6 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 7 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 11 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 12 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 13 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 14 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 15 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 16 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 17 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 18 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 19 1 0.00 0.01 -0.01 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 20 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 21 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 22 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 23 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 49 50 51 A A A Frequencies -- 1544.1833 1665.7583 1691.7605 Red. masses -- 4.5796 9.5873 8.3907 Frc consts -- 6.4339 15.6736 14.1491 IR Inten -- 1.9032 14.3611 17.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 5 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 6 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 7 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 11 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 12 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 13 6 -0.17 0.01 0.22 0.11 -0.13 -0.16 0.26 -0.13 -0.31 14 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 15 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 16 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 17 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 18 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 19 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 20 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 21 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 22 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 23 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2098.6618 2176.0326 2980.6734 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1411 35.9080 5.6896 IR Inten -- 632.3470 202.3552 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 17 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 18 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 19 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 55 56 57 A A A Frequencies -- 3003.3436 3071.9264 3073.1631 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8135 5.8262 5.8520 IR Inten -- 17.0964 11.7124 4.7069 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 12 6 0.06 0.00 0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.16 0.14 0.51 -0.18 -0.14 0.49 -0.17 -0.13 17 1 -0.38 -0.16 0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 18 1 -0.34 0.19 -0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 -0.30 -0.14 -0.30 58 59 60 A A A Frequencies -- 3165.2438 3166.4108 3186.6583 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3686 6.3682 6.4458 IR Inten -- 57.6649 4.6905 32.5522 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 15 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.68 0.07 0.10 0.69 0.07 0.02 0.11 0.01 20 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 -0.02 0.11 -0.01 21 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 22 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8625 3224.4854 3230.5816 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2342 46.3163 82.8380 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 8 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 0.02 0.04 -0.04 0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 1 -0.01 -0.02 0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 7 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 20 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 21 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1479.214892048.832162672.03014 X 1.00000 0.00002 -0.00255 Y -0.00002 1.00000 0.00002 Z 0.00255 -0.00002 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) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.1 (Joules/Mol) 116.27727 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.21 200.29 240.99 314.95 (Kelvin) 337.74 370.96 517.13 562.02 642.53 720.52 798.40 837.25 865.45 970.07 1004.39 1056.79 1110.09 1154.36 1179.44 1262.63 1283.19 1397.14 1405.29 1416.95 1434.24 1523.84 1530.62 1538.06 1576.89 1582.09 1585.30 1669.84 1679.75 1701.14 1724.63 1731.01 1738.38 1788.04 1876.21 1922.04 2002.10 2016.52 2027.82 2036.16 2075.30 2116.00 2221.73 2396.65 2434.06 3019.50 3130.82 4288.52 4321.14 4419.81 4421.59 4554.07 4555.75 4584.88 4599.57 4639.31 4648.08 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 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 1.125 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 0.165278D-68 -68.781784 -158.375911 Total V=0 0.281805D+17 16.449948 37.877405 Vib (Bot) 0.173726D-82 -82.760136 -190.562255 Vib (Bot) 1 0.339265D+01 0.530539 1.221610 Vib (Bot) 2 0.164833D+01 0.217045 0.499765 Vib (Bot) 3 0.146099D+01 0.164649 0.379117 Vib (Bot) 4 0.120413D+01 0.080675 0.185760 Vib (Bot) 5 0.904023D+00 -0.043821 -0.100901 Vib (Bot) 6 0.837289D+00 -0.077125 -0.177586 Vib (Bot) 7 0.754124D+00 -0.122557 -0.282199 Vib (Bot) 8 0.510149D+00 -0.292303 -0.673053 Vib (Bot) 9 0.459400D+00 -0.337809 -0.777835 Vib (Bot) 10 0.385063D+00 -0.414469 -0.954349 Vib (Bot) 11 0.327959D+00 -0.484181 -1.114868 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267741 Vib (Bot) 13 0.261356D+00 -0.582767 -1.341870 Vib (Bot) 14 0.247850D+00 -0.605810 -1.394930 Vib (V=0) 0.296208D+03 2.471597 5.691061 Vib (V=0) 1 0.392929D+01 0.594314 1.368460 Vib (V=0) 2 0.222250D+01 0.346842 0.798632 Vib (V=0) 3 0.204418D+01 0.310520 0.714999 Vib (V=0) 4 0.180382D+01 0.256192 0.589905 Vib (V=0) 5 0.153308D+01 0.185565 0.427280 Vib (V=0) 6 0.147522D+01 0.168857 0.388807 Vib (V=0) 7 0.140482D+01 0.147621 0.339910 Vib (V=0) 8 0.121432D+01 0.084333 0.194183 Vib (V=0) 9 0.117901D+01 0.071516 0.164671 Vib (V=0) 10 0.113109D+01 0.053497 0.123181 Vib (V=0) 11 0.109796D+01 0.040587 0.093454 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008036 13.834014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008782 0.000006533 0.000029529 2 8 0.000006842 -0.000008212 -0.000000416 3 6 0.000000381 0.000000384 -0.000005355 4 6 0.000016631 -0.000006128 0.000010316 5 6 -0.000001921 0.000034484 -0.000026555 6 1 0.000006782 -0.000004716 -0.000002278 7 1 0.000019523 -0.000004474 -0.000000042 8 8 -0.000003826 0.000001053 0.000002518 9 8 -0.000001302 -0.000000822 0.000002872 10 6 0.000000660 -0.000017769 0.000025108 11 6 0.000009670 0.000005597 0.000014750 12 6 0.000009452 -0.000019182 0.000002378 13 6 -0.000028588 -0.000013551 -0.000000283 14 6 -0.000024816 0.000044525 0.000021471 15 6 0.000015112 -0.000020203 -0.000031856 16 1 -0.000001819 0.000002178 0.000000656 17 1 -0.000011202 -0.000002284 -0.000014281 18 1 -0.000002800 0.000009954 -0.000003546 19 1 -0.000004541 -0.000006852 -0.000005151 20 1 0.000003598 0.000007980 -0.000010189 21 1 -0.000001014 0.000004653 0.000003877 22 1 -0.000001971 -0.000001836 -0.000002624 23 1 0.000003932 -0.000011311 -0.000010897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044525 RMS 0.000013446 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043112 RMS 0.000006516 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 --- -0.10927 0.00126 0.00381 0.00662 0.00701 Eigenvalues --- 0.00873 0.01044 0.01137 0.01210 0.01439 Eigenvalues --- 0.01627 0.01744 0.01945 0.02150 0.02295 Eigenvalues --- 0.02655 0.03098 0.03416 0.03609 0.03766 Eigenvalues --- 0.04160 0.04218 0.04588 0.04791 0.05212 Eigenvalues --- 0.06952 0.07733 0.07968 0.08619 0.08771 Eigenvalues --- 0.09363 0.10300 0.10696 0.10927 0.12355 Eigenvalues --- 0.13761 0.15504 0.15965 0.21760 0.24742 Eigenvalues --- 0.28419 0.28850 0.30733 0.31434 0.31565 Eigenvalues --- 0.31831 0.32928 0.33724 0.34938 0.35197 Eigenvalues --- 0.36083 0.36441 0.37100 0.39154 0.39909 Eigenvalues --- 0.41055 0.42505 0.49236 0.56489 0.60965 Eigenvalues --- 0.68915 1.17160 1.18396 Eigenvectors required to have negative eigenvalues: R12 R13 D22 D71 R9 1 -0.26255 -0.25711 0.22507 0.20815 0.18131 D17 D24 D72 D21 R24 1 -0.18096 0.17878 0.17414 -0.17103 0.16845 Angle between quadratic step and forces= 77.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054875 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 -0.00001 0.00000 -0.00003 -0.00003 2.66382 R2 2.81220 0.00002 0.00000 0.00007 0.00007 2.81227 R3 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56653 -0.00001 0.00000 -0.00049 -0.00049 4.56603 R5 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R6 5.21024 0.00000 0.00000 0.00172 0.00172 5.21196 R7 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R8 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R9 2.66477 -0.00001 0.00000 -0.00005 -0.00005 2.66472 R10 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R11 2.06468 0.00001 0.00000 -0.00001 -0.00001 2.06467 R12 4.99696 -0.00002 0.00000 -0.00091 -0.00091 4.99605 R13 4.58047 -0.00001 0.00000 -0.00079 -0.00079 4.57969 R14 4.73326 0.00000 0.00000 -0.00152 -0.00152 4.73174 R15 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R16 2.63499 0.00002 0.00000 0.00000 0.00000 2.63499 R17 2.08293 0.00001 0.00000 0.00001 0.00001 2.08295 R18 2.87635 -0.00002 0.00000 -0.00003 -0.00003 2.87632 R19 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R20 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R21 2.81520 0.00002 0.00000 0.00004 0.00004 2.81524 R22 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R23 2.12816 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R24 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R25 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R26 2.63940 0.00004 0.00000 0.00010 0.00010 2.63950 R27 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90325 0.00001 0.00000 0.00004 0.00004 1.90330 A2 2.02634 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A3 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A4 1.61184 0.00000 0.00000 -0.00006 -0.00006 1.61178 A5 1.55859 0.00000 0.00000 -0.00060 -0.00060 1.55799 A6 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A7 1.76045 0.00000 0.00000 0.00041 0.00041 1.76086 A8 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A9 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A10 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A11 1.86720 0.00001 0.00000 0.00007 0.00007 1.86726 A12 2.10152 -0.00001 0.00000 0.00004 0.00004 2.10155 A13 2.19885 0.00000 0.00000 -0.00007 -0.00007 2.19878 A14 1.86734 -0.00001 0.00000 -0.00008 -0.00008 1.86726 A15 2.10158 0.00000 0.00000 -0.00002 -0.00002 2.10155 A16 2.19856 0.00001 0.00000 0.00022 0.00022 2.19878 A17 1.35435 0.00000 0.00000 0.00018 0.00018 1.35453 A18 1.10922 0.00000 0.00000 0.00046 0.00046 1.10968 A19 1.40317 0.00000 0.00000 0.00075 0.00075 1.40392 A20 2.20253 0.00000 0.00000 -0.00020 -0.00021 2.20233 A21 1.44764 -0.00001 0.00000 0.00036 0.00036 1.44800 A22 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A23 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A24 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A25 1.98129 0.00000 0.00000 -0.00003 -0.00003 1.98125 A26 1.92428 0.00000 0.00000 -0.00012 -0.00012 1.92416 A27 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A28 1.92025 -0.00001 0.00000 0.00006 0.00006 1.92031 A29 1.90519 0.00000 0.00000 -0.00005 -0.00005 1.90514 A30 1.85489 0.00001 0.00000 0.00014 0.00014 1.85503 A31 1.98120 0.00001 0.00000 0.00006 0.00006 1.98125 A32 1.92025 0.00000 0.00000 0.00005 0.00005 1.92031 A33 1.90528 -0.00001 0.00000 -0.00014 -0.00014 1.90514 A34 1.92417 -0.00001 0.00000 -0.00002 -0.00002 1.92416 A35 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A36 1.85496 0.00000 0.00000 0.00008 0.00008 1.85503 A37 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A38 2.02203 0.00001 0.00000 0.00006 0.00006 2.02209 A39 2.10293 -0.00001 0.00000 -0.00012 -0.00012 2.10281 A40 1.14238 0.00000 0.00000 0.00033 0.00033 1.14271 A41 1.81886 0.00000 0.00000 -0.00021 -0.00021 1.81865 A42 1.60429 0.00000 0.00000 -0.00016 -0.00016 1.60413 A43 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A44 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A45 2.10125 0.00001 0.00000 0.00004 0.00004 2.10129 A46 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A47 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A48 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A49 1.86424 0.00000 0.00000 0.00013 0.00013 1.86438 A50 1.95586 0.00000 0.00000 -0.00045 -0.00045 1.95541 D1 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D2 -3.12321 0.00000 0.00000 0.00006 0.00006 -3.12316 D3 -0.01005 0.00000 0.00000 0.00012 0.00012 -0.00992 D4 -2.68142 0.00000 0.00000 -0.00017 -0.00017 -2.68159 D5 3.12867 0.00000 0.00000 0.00008 0.00008 3.12875 D6 0.45730 0.00000 0.00000 -0.00022 -0.00022 0.45709 D7 -1.56009 0.00000 0.00000 -0.00084 -0.00084 -1.56092 D8 2.05173 -0.00001 0.00000 -0.00113 -0.00113 2.05060 D9 0.06890 0.00000 0.00000 0.00116 0.00116 0.07006 D10 2.42269 0.00000 0.00000 0.00111 0.00111 2.42381 D11 -0.01598 0.00000 0.00000 -0.00015 -0.00015 -0.01613 D12 3.12330 0.00000 0.00000 -0.00015 -0.00015 3.12316 D13 1.08342 0.00000 0.00000 -0.00082 -0.00082 1.08260 D14 -2.06048 0.00000 0.00000 -0.00082 -0.00082 -2.06130 D15 -0.32573 0.00000 0.00000 0.00123 0.00123 -0.32450 D16 0.00970 0.00000 0.00000 0.00023 0.00023 0.00992 D17 2.68131 0.00000 0.00000 0.00027 0.00027 2.68159 D18 -3.12898 0.00000 0.00000 0.00023 0.00023 -3.12875 D19 -0.45736 0.00000 0.00000 0.00027 0.00027 -0.45709 D20 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D21 2.63796 0.00000 0.00000 0.00001 0.00001 2.63797 D22 -2.63767 0.00001 0.00000 -0.00030 -0.00030 -2.63797 D23 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D24 2.28729 0.00000 0.00000 -0.00033 -0.00033 2.28697 D25 -1.41911 0.00000 0.00000 -0.00023 -0.00023 -1.41934 D26 -1.76119 0.00000 0.00000 -0.00006 -0.00006 -1.76125 D27 -1.40107 0.00000 0.00000 -0.00022 -0.00022 -1.40129 D28 1.94537 0.00001 0.00000 -0.00031 -0.00031 1.94506 D29 2.30548 0.00001 0.00000 -0.00046 -0.00046 2.30502 D30 -1.03315 0.00000 0.00000 0.00066 0.00066 -1.03250 D31 0.96976 0.00000 0.00000 0.00074 0.00074 0.97050 D32 3.09996 0.00001 0.00000 0.00068 0.00068 3.10064 D33 0.19679 0.00000 0.00000 0.00099 0.00099 0.19778 D34 -1.93014 0.00001 0.00000 0.00071 0.00071 -1.92943 D35 -1.24150 0.00001 0.00000 -0.00031 -0.00031 -1.24182 D36 0.92199 0.00000 0.00000 -0.00036 -0.00036 0.92163 D37 2.93502 0.00001 0.00000 -0.00025 -0.00025 2.93477 D38 0.57375 0.00000 0.00000 0.00010 0.00010 0.57385 D39 2.73724 0.00000 0.00000 0.00005 0.00005 2.73730 D40 -1.53291 0.00000 0.00000 0.00016 0.00016 -1.53274 D41 -2.95701 0.00000 0.00000 0.00033 0.00033 -2.95669 D42 -0.79352 0.00000 0.00000 0.00028 0.00028 -0.79324 D43 1.21951 0.00000 0.00000 0.00039 0.00039 1.21991 D44 1.63261 0.00000 0.00000 0.00014 0.00014 1.63276 D45 -1.33985 0.00000 0.00000 0.00015 0.00015 -1.33971 D46 -0.59982 0.00000 0.00000 0.00014 0.00014 -0.59968 D47 2.71089 0.00000 0.00000 0.00015 0.00015 2.71104 D48 2.94916 0.00000 0.00000 -0.00011 -0.00011 2.94904 D49 -0.02331 0.00000 0.00000 -0.00011 -0.00011 -0.02342 D50 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D51 2.16569 0.00000 0.00000 -0.00015 -0.00015 2.16554 D52 -2.08827 0.00000 0.00000 -0.00011 -0.00011 -2.08838 D53 -2.16546 0.00000 0.00000 -0.00008 -0.00008 -2.16554 D54 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D55 2.02924 0.00000 0.00000 0.00002 0.00002 2.02927 D56 2.08862 0.00000 0.00000 -0.00024 -0.00024 2.08838 D57 -2.02908 0.00000 0.00000 -0.00018 -0.00018 -2.02927 D58 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D59 -0.73992 0.00000 0.00000 -0.00081 -0.00081 -0.74073 D60 -1.30143 0.00000 0.00000 -0.00069 -0.00069 -1.30211 D61 1.45845 0.00000 0.00000 -0.00090 -0.00090 1.45755 D62 0.89694 0.00000 0.00000 -0.00077 -0.00077 0.89616 D63 -2.76431 0.00000 0.00000 -0.00085 -0.00085 -2.76516 D64 2.95736 0.00000 0.00000 -0.00073 -0.00072 2.95664 D65 -0.57399 -0.00001 0.00000 0.00015 0.00015 -0.57385 D66 2.95633 0.00000 0.00000 0.00036 0.00036 2.95669 D67 -2.73734 -0.00001 0.00000 0.00004 0.00004 -2.73730 D68 0.79298 0.00000 0.00000 0.00026 0.00026 0.79324 D69 1.53277 -0.00001 0.00000 -0.00002 -0.00002 1.53274 D70 -1.22010 0.00000 0.00000 0.00019 0.00019 -1.21990 D71 2.23243 0.00000 0.00000 0.00000 0.00000 2.23243 D72 0.59960 0.00000 0.00000 0.00008 0.00008 0.59968 D73 -2.71108 0.00000 0.00000 0.00004 0.00004 -2.71104 D74 -1.31610 0.00000 0.00000 -0.00018 -0.00018 -1.31629 D75 -2.94894 0.00000 0.00000 -0.00011 -0.00011 -2.94904 D76 0.02356 0.00000 0.00000 -0.00014 -0.00014 0.02342 D77 -1.21238 0.00000 0.00000 -0.00052 -0.00052 -1.21290 D78 1.76074 0.00000 0.00000 -0.00053 -0.00053 1.76022 D79 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D80 2.97337 0.00000 0.00000 -0.00025 -0.00025 2.97312 D81 -2.97291 0.00000 0.00000 -0.00021 -0.00021 -2.97312 D82 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:25:51 2016.