Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride \Maleic_TS_Opt_B.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33591 1.34456 1.37103 C 1.40705 0.8082 0.71204 H 0.21579 1.20157 2.45763 H 2.18035 0.23332 1.2446 C 1.40705 0.8082 -0.71204 C 0.33591 1.34456 -1.37103 H 2.18035 0.23332 -1.2446 H 0.21579 1.20157 -2.45763 C -0.49922 2.41447 0.76106 H -0.09143 3.39931 1.12655 H -1.5531 2.35118 1.14308 C -0.49922 2.41447 -0.76106 H -0.09143 3.39931 -1.12655 H -1.5531 2.35118 -1.14308 C -1.05836 -0.30109 0.69041 C -1.05836 -0.30109 -0.69041 H -1.74579 0.20457 1.37052 H -1.74579 0.20457 -1.37052 C -0.24704 -1.47087 -1.1384 C -0.24704 -1.47087 1.1384 O 0.22521 -2.15512 0. O 0.05791 -1.94263 2.22094 O 0.05791 -1.94263 -2.22094 Add virtual bond connecting atoms C15 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.27D+00. Add virtual bond connecting atoms H17 and H11 Dist= 4.10D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3672 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1025 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.488 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.2617 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.101 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4241 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.101 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.488 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.2617 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1268 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1228 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.1672 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1268 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1228 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.1672 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3808 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0912 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4924 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4924 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.2196 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4097 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.2196 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6309 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.6133 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 93.0083 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 115.8554 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.7623 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 93.0855 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 121.4652 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.8157 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 118.9287 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.8157 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 118.9287 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.4652 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 120.6309 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 121.6133 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 93.0083 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 115.8554 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.7623 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 93.0855 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 106.9987 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.2914 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 114.1998 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1757 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.9261 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.8919 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 100.0783 calculate D2E/DX2 analytically ! ! A26 A(6,12,9) 114.1998 calculate D2E/DX2 analytically ! ! A27 A(6,12,13) 106.9987 calculate D2E/DX2 analytically ! ! A28 A(6,12,14) 110.2914 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 108.9261 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.8919 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.1757 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 100.0783 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 107.5135 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 82.1619 calculate D2E/DX2 analytically ! ! A35 A(1,15,20) 98.3284 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5536 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 107.4682 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 121.2373 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.5135 calculate D2E/DX2 analytically ! ! A40 A(6,16,18) 82.1619 calculate D2E/DX2 analytically ! ! A41 A(6,16,19) 98.3284 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 128.5536 calculate D2E/DX2 analytically ! ! A43 A(15,16,19) 107.4682 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 121.2373 calculate D2E/DX2 analytically ! ! A45 A(11,17,15) 109.7287 calculate D2E/DX2 analytically ! ! A46 A(14,18,16) 109.7287 calculate D2E/DX2 analytically ! ! A47 A(16,19,21) 108.6729 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 134.8744 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.4417 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 108.6729 calculate D2E/DX2 analytically ! ! A51 A(15,20,22) 134.8744 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.4417 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 107.7176 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.744 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 168.9624 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 162.9144 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -27.3792 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -101.5975 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 68.1089 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -94.3968 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 150.54 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 26.2158 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 69.9963 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -45.0669 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -169.3911 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 170.158 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 55.0948 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -69.2293 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -58.4863 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 173.4699 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) 52.8792 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) -179.9589 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) 51.9973 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) -68.5934 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 63.418 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -64.6258 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) 174.7835 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -169.971 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 169.971 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -168.9624 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 27.3792 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -68.1089 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 0.744 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -162.9144 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 101.5975 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -26.2158 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 94.3968 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -150.54 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 169.3911 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -69.9963 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 45.0669 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 69.2293 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -170.158 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -55.0948 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 58.4863 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -173.4699 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) -52.8792 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) 179.9589 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) -51.9973 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) 68.5934 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -63.418 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 64.6258 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) -174.7835 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,17) -33.9557 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) -149.5369 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) 92.8109 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -119.5335 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 124.5373 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,6) 119.5335 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -115.9292 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,6) -124.5373 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 115.9292 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,15) -25.5266 calculate D2E/DX2 analytically ! ! D66 D(6,12,14,18) 33.9557 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,18) -92.8109 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,18) 149.5369 calculate D2E/DX2 analytically ! ! D69 D(12,14,18,16) 25.5266 calculate D2E/DX2 analytically ! ! D70 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,16,18) -93.9351 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,19) 104.9831 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,6) 93.9351 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,19) -161.0819 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,6) -104.9831 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,18) 161.0819 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D79 D(1,15,17,11) 41.5483 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,11) -64.636 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,11) 136.5688 calculate D2E/DX2 analytically ! ! D82 D(1,15,20,21) -111.484 calculate D2E/DX2 analytically ! ! D83 D(1,15,20,22) 69.81 calculate D2E/DX2 analytically ! ! D84 D(16,15,20,21) -0.082 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,22) -178.788 calculate D2E/DX2 analytically ! ! D86 D(17,15,20,21) 162.6684 calculate D2E/DX2 analytically ! ! D87 D(17,15,20,22) -16.0376 calculate D2E/DX2 analytically ! ! D88 D(6,16,18,14) -41.5483 calculate D2E/DX2 analytically ! ! D89 D(15,16,18,14) 64.636 calculate D2E/DX2 analytically ! ! D90 D(19,16,18,14) -136.5688 calculate D2E/DX2 analytically ! ! D91 D(6,16,19,21) 111.484 calculate D2E/DX2 analytically ! ! D92 D(6,16,19,23) -69.81 calculate D2E/DX2 analytically ! ! D93 D(15,16,19,21) 0.082 calculate D2E/DX2 analytically ! ! D94 D(15,16,19,23) 178.788 calculate D2E/DX2 analytically ! ! D95 D(18,16,19,21) -162.6684 calculate D2E/DX2 analytically ! ! D96 D(18,16,19,23) 16.0376 calculate D2E/DX2 analytically ! ! D97 D(16,19,21,20) -0.1326 calculate D2E/DX2 analytically ! ! D98 D(23,19,21,20) -179.1085 calculate D2E/DX2 analytically ! ! D99 D(15,20,21,19) 0.1326 calculate D2E/DX2 analytically ! ! D100 D(22,20,21,19) 179.1085 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 0.335907 1.344556 1.371033 2 6 0 1.407047 0.808200 0.712043 3 1 0 0.215794 1.201573 2.457632 4 1 0 2.180346 0.233318 1.244596 5 6 0 1.407047 0.808200 -0.712043 6 6 0 0.335907 1.344556 -1.371033 7 1 0 2.180346 0.233318 -1.244596 8 1 0 0.215794 1.201573 -2.457632 9 6 0 -0.499217 2.414467 0.761064 10 1 0 -0.091433 3.399306 1.126555 11 1 0 -1.553103 2.351178 1.143083 12 6 0 -0.499217 2.414467 -0.761064 13 1 0 -0.091433 3.399306 -1.126555 14 1 0 -1.553103 2.351178 -1.143083 15 6 0 -1.058363 -0.301093 0.690410 16 6 0 -1.058363 -0.301093 -0.690410 17 1 0 -1.745788 0.204569 1.370519 18 1 0 -1.745788 0.204569 -1.370519 19 6 0 -0.247036 -1.470873 -1.138400 20 6 0 -0.247036 -1.470873 1.138400 21 8 0 0.225212 -2.155118 0.000000 22 8 0 0.057912 -1.942627 2.220938 23 8 0 0.057912 -1.942627 -2.220938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367218 0.000000 3 H 1.102528 2.149629 0.000000 4 H 2.157033 1.100950 2.503685 0.000000 5 C 2.402962 1.424087 3.408910 2.181036 0.000000 6 C 2.742066 2.402962 3.833217 3.387967 1.367218 7 H 3.387967 2.181036 4.301567 2.489192 1.100950 8 H 3.833217 3.408910 4.915264 4.301567 2.149629 9 C 1.488021 2.493259 2.204699 3.488735 2.895511 10 H 2.112910 3.021771 2.587699 3.898512 3.512794 11 H 2.152582 3.365868 2.485684 4.293516 3.819001 12 C 2.527446 2.895511 3.513169 3.995015 2.493259 13 H 3.262295 3.512794 4.215545 4.561449 3.021771 14 H 3.301883 3.819001 4.173217 4.911719 3.365868 15 C 2.261724 2.703562 2.646612 3.328957 3.045596 16 C 2.983571 3.045596 3.713711 3.810391 2.703562 17 H 2.373399 3.276939 2.454310 3.928258 3.826461 18 H 3.626173 3.826461 4.415491 4.717434 3.276939 19 C 3.816243 3.369615 4.504179 3.804618 2.848147 20 C 2.884541 2.848147 3.016049 2.967781 3.369615 21 O 3.760279 3.268790 4.160218 3.328091 3.268790 22 O 3.406639 3.415257 3.157048 3.192602 4.241414 23 O 4.876998 4.241414 5.639144 4.609706 3.415257 6 7 8 9 10 6 C 0.000000 7 H 2.157033 0.000000 8 H 1.102528 2.503685 0.000000 9 C 2.527446 3.995015 3.513169 0.000000 10 H 3.262295 4.561449 4.215545 1.126845 0.000000 11 H 3.301883 4.911719 4.173217 1.122773 1.798700 12 C 1.488021 3.488735 2.204699 1.522128 2.167787 13 H 2.112910 3.898512 2.587699 2.167787 2.253110 14 H 2.152582 4.293516 2.485684 2.177259 2.895912 15 C 2.983571 3.810391 3.713711 2.773428 3.849432 16 C 2.261724 3.328957 2.646612 3.129487 4.234297 17 H 3.626173 4.717434 4.415491 2.609410 3.605933 18 H 2.373399 3.928258 2.454310 3.313794 4.379339 19 C 2.884541 2.967781 3.016049 4.332139 5.373349 20 C 3.816243 3.804618 4.504179 3.911757 4.872679 21 O 3.760279 3.328091 4.160218 4.688829 5.676356 22 O 4.876998 4.609706 5.639144 4.628812 5.454928 23 O 3.406639 3.192602 3.157048 5.309143 6.305892 11 12 13 14 15 11 H 0.000000 12 C 2.177259 0.000000 13 H 2.895912 1.126845 0.000000 14 H 2.286166 1.122773 1.798700 0.000000 15 C 2.735731 3.129487 4.234297 3.262056 0.000000 16 C 3.262056 2.773428 3.849432 2.735731 1.380820 17 H 2.167207 3.313794 4.379339 3.311080 1.091236 18 H 3.311080 2.609410 3.605933 2.167207 2.230622 19 C 4.638863 3.911757 4.872679 4.039048 2.317581 20 C 4.039048 4.332139 5.373349 4.638863 1.492425 21 O 4.977524 4.688829 5.676356 4.977524 2.358313 22 O 4.711041 5.309143 6.305892 5.687598 2.506635 23 O 5.687598 4.628812 5.454928 4.711041 3.523727 16 17 18 19 20 16 C 0.000000 17 H 2.230622 0.000000 18 H 1.091236 2.741037 0.000000 19 C 1.492425 3.368685 2.259921 0.000000 20 C 2.317581 2.259921 3.368685 2.276799 0.000000 21 O 2.358313 3.366197 3.366197 1.409667 1.409667 22 O 3.523727 2.930359 4.556572 3.405979 1.219604 23 O 2.506635 4.556572 2.930359 1.219604 3.405979 21 22 23 21 O 0.000000 22 O 2.237343 0.000000 23 O 2.237343 4.441875 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335907 1.344556 1.371033 2 6 0 1.407047 0.808200 0.712043 3 1 0 0.215794 1.201573 2.457632 4 1 0 2.180346 0.233318 1.244596 5 6 0 1.407047 0.808200 -0.712043 6 6 0 0.335907 1.344556 -1.371033 7 1 0 2.180346 0.233318 -1.244596 8 1 0 0.215794 1.201573 -2.457632 9 6 0 -0.499217 2.414467 0.761064 10 1 0 -0.091433 3.399306 1.126555 11 1 0 -1.553103 2.351178 1.143083 12 6 0 -0.499217 2.414467 -0.761064 13 1 0 -0.091433 3.399306 -1.126555 14 1 0 -1.553103 2.351178 -1.143083 15 6 0 -1.058363 -0.301093 0.690410 16 6 0 -1.058363 -0.301093 -0.690410 17 1 0 -1.745788 0.204569 1.370519 18 1 0 -1.745788 0.204569 -1.370519 19 6 0 -0.247036 -1.470873 -1.138400 20 6 0 -0.247036 -1.470873 1.138400 21 8 0 0.225212 -2.155118 0.000000 22 8 0 0.057912 -1.942627 2.220938 23 8 0 0.057912 -1.942627 -2.220938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577826 0.8557485 0.6476290 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4288774107 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 27 Cut=1.00D-07 Err=6.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.560721601173E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9988 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=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.28D-02 Max=9.92D-02 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.68D-03 Max=3.25D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=5.94D-04 Max=6.30D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.04D-04 Max=1.67D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.12D-05 Max=2.99D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=3.88D-06 Max=4.55D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=7.81D-07 Max=1.07D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 35 RMS=1.63D-07 Max=1.84D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 16 RMS=2.96D-08 Max=2.79D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 0 RMS=7.36D-09 Max=9.83D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.55656 -1.45683 -1.44583 -1.37203 -1.24079 Alpha occ. eigenvalues -- -1.18874 -1.18675 -0.97188 -0.89787 -0.86323 Alpha occ. eigenvalues -- -0.83458 -0.81789 -0.68341 -0.66132 -0.64513 Alpha occ. eigenvalues -- -0.64459 -0.63128 -0.59976 -0.59207 -0.57239 Alpha occ. eigenvalues -- -0.55510 -0.55019 -0.54588 -0.53152 -0.51967 Alpha occ. eigenvalues -- -0.47593 -0.47204 -0.45691 -0.45554 -0.44331 Alpha occ. eigenvalues -- -0.43352 -0.42676 -0.37702 -0.34345 Alpha virt. eigenvalues -- -0.03870 -0.01652 0.03373 0.05200 0.06429 Alpha virt. eigenvalues -- 0.06611 0.08622 0.10110 0.11616 0.11773 Alpha virt. eigenvalues -- 0.11944 0.13139 0.13779 0.13856 0.14043 Alpha virt. eigenvalues -- 0.14260 0.14714 0.15011 0.15460 0.15507 Alpha virt. eigenvalues -- 0.16346 0.16605 0.18174 0.18679 0.19379 Alpha virt. eigenvalues -- 0.19620 0.22494 0.22806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149356 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.117904 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862349 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136842 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136842 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.900311 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913371 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.187897 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.187897 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.818641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818641 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.678238 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678238 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257855 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257301 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257301 Mulliken charges: 1 1 C -0.117904 2 C -0.149356 3 H 0.137651 4 H 0.151137 5 C -0.149356 6 C -0.117904 7 H 0.151137 8 H 0.137651 9 C -0.136842 10 H 0.099689 11 H 0.086629 12 C -0.136842 13 H 0.099689 14 H 0.086629 15 C -0.187897 16 C -0.187897 17 H 0.181359 18 H 0.181359 19 C 0.321762 20 C 0.321762 21 O -0.257855 22 O -0.257301 23 O -0.257301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019747 2 C 0.001781 5 C 0.001781 6 C 0.019747 9 C 0.049476 12 C 0.049476 15 C -0.006538 16 C -0.006538 19 C 0.321762 20 C 0.321762 21 O -0.257855 22 O -0.257301 23 O -0.257301 APT charges: 1 1 C -0.117904 2 C -0.149356 3 H 0.137651 4 H 0.151137 5 C -0.149356 6 C -0.117904 7 H 0.151137 8 H 0.137651 9 C -0.136842 10 H 0.099689 11 H 0.086629 12 C -0.136842 13 H 0.099689 14 H 0.086629 15 C -0.187897 16 C -0.187897 17 H 0.181359 18 H 0.181359 19 C 0.321762 20 C 0.321762 21 O -0.257855 22 O -0.257301 23 O -0.257301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019747 2 C 0.001781 5 C 0.001781 6 C 0.019747 9 C 0.049476 12 C 0.049476 15 C -0.006538 16 C -0.006538 19 C 0.321762 20 C 0.321762 21 O -0.257855 22 O -0.257301 23 O -0.257301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1868 Y= 5.3831 Z= 0.0000 Tot= 5.8104 N-N= 4.684288774107D+02 E-N=-8.389483429018D+02 KE=-4.712193684766D+01 Symmetry A' KE=-2.849765999776D+01 Symmetry A" KE=-1.862427684990D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.966 -10.409 58.640 0.000 0.000 116.633 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.011489583 0.013609429 0.005677161 2 6 -0.000010768 -0.000068427 -0.000077347 3 1 -0.000001337 -0.000016221 -0.000010273 4 1 0.000012125 0.000027661 0.000019172 5 6 -0.000010768 -0.000068427 0.000077347 6 6 0.011489583 0.013609429 -0.005677161 7 1 0.000012125 0.000027661 -0.000019172 8 1 -0.000001337 -0.000016221 0.000010273 9 6 -0.000098196 0.000063075 -0.000098435 10 1 0.000047443 -0.000004065 0.000014407 11 1 0.000059476 -0.000057410 -0.000033761 12 6 -0.000098196 0.000063075 0.000098435 13 1 0.000047443 -0.000004065 -0.000014407 14 1 0.000059476 -0.000057410 0.000033761 15 6 -0.011493672 -0.013461168 -0.005789020 16 6 -0.011493672 -0.013461168 0.005789020 17 1 -0.000030164 -0.000042828 0.000091834 18 1 -0.000030164 -0.000042828 -0.000091834 19 6 0.000050795 -0.000076715 0.000044632 20 6 0.000050795 -0.000076715 -0.000044632 21 8 -0.000007538 0.000029538 0.000000000 22 8 -0.000021516 0.000011902 0.000004583 23 8 -0.000021516 0.000011902 -0.000004583 ------------------------------------------------------------------- Cartesian Forces: Max 0.013609429 RMS 0.004492656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015670149 RMS 0.001801523 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 --- -0.00749 0.00067 0.00269 0.00666 0.00768 Eigenvalues --- 0.00819 0.01048 0.01170 0.01185 0.01362 Eigenvalues --- 0.01519 0.01698 0.01883 0.01989 0.02050 Eigenvalues --- 0.02378 0.02649 0.03081 0.03166 0.03372 Eigenvalues --- 0.03427 0.03592 0.03697 0.03831 0.04534 Eigenvalues --- 0.04555 0.05155 0.05845 0.05917 0.06261 Eigenvalues --- 0.06422 0.08642 0.10578 0.11065 0.11220 Eigenvalues --- 0.11773 0.13487 0.14907 0.16460 0.24132 Eigenvalues --- 0.28938 0.28964 0.29267 0.29530 0.32586 Eigenvalues --- 0.32800 0.33916 0.34575 0.35102 0.35519 Eigenvalues --- 0.35648 0.36205 0.37277 0.37344 0.38572 Eigenvalues --- 0.40777 0.42061 0.49594 0.59201 0.63330 Eigenvalues --- 0.69547 1.17731 1.18633 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D77 D73 1 0.43734 0.43734 -0.18467 0.18467 -0.16483 D71 D30 D4 D87 D96 1 0.16483 -0.15848 0.15848 0.15824 -0.15824 RFO step: Lambda0=1.297063509D-02 Lambda=-6.25847354D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.03383655 RMS(Int)= 0.00184357 Iteration 2 RMS(Cart)= 0.00147772 RMS(Int)= 0.00109402 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00109402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109402 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58367 0.00069 0.00000 0.02333 0.02384 2.60751 R2 2.08348 -0.00001 0.00000 -0.00039 -0.00039 2.08309 R3 2.81195 -0.00052 0.00000 0.00302 0.00145 2.81340 R4 4.27404 0.01567 0.00000 -0.11975 -0.12086 4.15318 R5 2.08049 0.00000 0.00000 -0.00046 -0.00046 2.08003 R6 2.69113 0.00134 0.00000 -0.02471 -0.02362 2.66751 R7 2.58367 0.00069 0.00000 0.02333 0.02384 2.60751 R8 2.08049 0.00000 0.00000 -0.00046 -0.00046 2.08003 R9 2.08348 -0.00001 0.00000 -0.00039 -0.00039 2.08309 R10 2.81195 -0.00052 0.00000 0.00302 0.00145 2.81340 R11 4.27404 0.01567 0.00000 -0.11975 -0.12086 4.15318 R12 2.12943 0.00002 0.00000 -0.00090 -0.00090 2.12853 R13 2.12173 0.00107 0.00000 -0.00094 -0.00122 2.12052 R14 2.87641 0.00010 0.00000 0.00252 0.00288 2.87928 R15 4.09543 0.00217 0.00000 0.07727 0.07886 4.17429 R16 2.12943 0.00002 0.00000 -0.00090 -0.00090 2.12853 R17 2.12173 0.00107 0.00000 -0.00094 -0.00122 2.12052 R18 4.09543 0.00217 0.00000 0.07727 0.07886 4.17429 R19 2.60937 -0.00127 0.00000 0.02392 0.02315 2.63252 R20 2.06214 0.00057 0.00000 0.00203 0.00278 2.06491 R21 2.82027 0.00017 0.00000 -0.00351 -0.00331 2.81697 R22 2.06214 0.00057 0.00000 0.00203 0.00278 2.06491 R23 2.82027 0.00017 0.00000 -0.00351 -0.00331 2.81697 R24 2.66389 -0.00035 0.00000 -0.00064 -0.00119 2.66270 R25 2.30472 -0.00001 0.00000 0.00094 0.00094 2.30566 R26 2.66389 -0.00035 0.00000 -0.00064 -0.00119 2.66270 R27 2.30472 -0.00001 0.00000 0.00094 0.00094 2.30566 A1 2.10541 0.00031 0.00000 -0.00584 -0.00621 2.09919 A2 2.12255 -0.00036 0.00000 -0.02111 -0.02329 2.09926 A3 1.62330 0.00176 0.00000 0.06992 0.07098 1.69428 A4 2.02206 0.00016 0.00000 0.00655 0.00591 2.02797 A5 1.70627 -0.00048 0.00000 -0.00905 -0.00942 1.69686 A6 1.62465 -0.00178 0.00000 0.01035 0.01050 1.63515 A7 2.11997 -0.00006 0.00000 -0.00658 -0.00596 2.11401 A8 2.07372 0.00009 0.00000 -0.00862 -0.00992 2.06380 A9 2.07570 0.00001 0.00000 0.01356 0.01419 2.08988 A10 2.07372 0.00009 0.00000 -0.00862 -0.00992 2.06380 A11 2.07570 0.00001 0.00000 0.01356 0.01419 2.08988 A12 2.11997 -0.00006 0.00000 -0.00658 -0.00596 2.11401 A13 2.10541 0.00031 0.00000 -0.00584 -0.00621 2.09919 A14 2.12255 -0.00036 0.00000 -0.02111 -0.02329 2.09926 A15 1.62330 0.00176 0.00000 0.06992 0.07098 1.69428 A16 2.02206 0.00016 0.00000 0.00655 0.00591 2.02797 A17 1.70627 -0.00048 0.00000 -0.00905 -0.00942 1.69686 A18 1.62465 -0.00178 0.00000 0.01035 0.01050 1.63515 A19 1.86748 -0.00048 0.00000 0.00227 0.00235 1.86983 A20 1.92495 -0.00001 0.00000 -0.00102 -0.00192 1.92303 A21 1.99316 0.00053 0.00000 -0.00901 -0.00975 1.98341 A22 1.85312 0.00042 0.00000 0.00614 0.00639 1.85951 A23 1.90112 -0.00024 0.00000 -0.00053 -0.00029 1.90083 A24 1.91797 -0.00024 0.00000 0.00323 0.00428 1.92226 A25 1.74670 0.00285 0.00000 0.01022 0.00975 1.75645 A26 1.99316 0.00053 0.00000 -0.00901 -0.00975 1.98341 A27 1.86748 -0.00048 0.00000 0.00227 0.00235 1.86983 A28 1.92495 -0.00001 0.00000 -0.00102 -0.00192 1.92303 A29 1.90112 -0.00024 0.00000 -0.00053 -0.00029 1.90083 A30 1.91797 -0.00024 0.00000 0.00323 0.00428 1.92226 A31 1.85312 0.00042 0.00000 0.00614 0.00639 1.85951 A32 1.74670 0.00285 0.00000 0.01022 0.00975 1.75645 A33 1.87647 -0.00071 0.00000 0.00085 0.00044 1.87691 A34 1.43400 -0.00064 0.00000 0.09568 0.09756 1.53156 A35 1.71615 0.00088 0.00000 0.01377 0.01324 1.72939 A36 2.24368 0.00027 0.00000 -0.02714 -0.03141 2.21228 A37 1.87567 0.00000 0.00000 -0.00372 -0.00390 1.87178 A38 2.11599 -0.00008 0.00000 -0.00858 -0.01232 2.10367 A39 1.87647 -0.00071 0.00000 0.00085 0.00044 1.87691 A40 1.43400 -0.00064 0.00000 0.09568 0.09756 1.53156 A41 1.71615 0.00088 0.00000 0.01377 0.01324 1.72939 A42 2.24368 0.00027 0.00000 -0.02714 -0.03141 2.21228 A43 1.87567 0.00000 0.00000 -0.00372 -0.00390 1.87178 A44 2.11599 -0.00008 0.00000 -0.00858 -0.01232 2.10367 A45 1.91513 0.00011 0.00000 -0.07652 -0.07747 1.83765 A46 1.91513 0.00011 0.00000 -0.07652 -0.07747 1.83765 A47 1.89670 0.00019 0.00000 0.00282 0.00322 1.89992 A48 2.35400 -0.00012 0.00000 -0.00072 -0.00093 2.35307 A49 2.03229 -0.00006 0.00000 -0.00197 -0.00218 2.03011 A50 1.89670 0.00019 0.00000 0.00282 0.00322 1.89992 A51 2.35400 -0.00012 0.00000 -0.00072 -0.00093 2.35307 A52 2.03229 -0.00006 0.00000 -0.00197 -0.00218 2.03011 A53 1.88003 -0.00038 0.00000 0.00181 0.00135 1.88138 D1 -0.01298 0.00008 0.00000 -0.00115 -0.00135 -0.01434 D2 2.94895 0.00030 0.00000 -0.01028 -0.01040 2.93855 D3 2.84339 0.00056 0.00000 -0.08585 -0.08513 2.75826 D4 -0.47786 0.00078 0.00000 -0.09497 -0.09417 -0.57203 D5 -1.77321 -0.00049 0.00000 -0.03241 -0.03287 -1.80608 D6 1.18872 -0.00027 0.00000 -0.04154 -0.04192 1.14681 D7 -1.64754 -0.00033 0.00000 0.09531 0.09471 -1.55283 D8 2.62742 -0.00056 0.00000 0.08733 0.08683 2.71425 D9 0.45755 -0.00064 0.00000 0.09064 0.08996 0.54751 D10 1.22167 0.00016 0.00000 0.01277 0.01259 1.23425 D11 -0.78657 -0.00008 0.00000 0.00479 0.00471 -0.78185 D12 -2.95643 -0.00016 0.00000 0.00810 0.00784 -2.94860 D13 2.96982 -0.00125 0.00000 0.00876 0.00820 2.97802 D14 0.96159 -0.00148 0.00000 0.00077 0.00032 0.96191 D15 -1.20828 -0.00156 0.00000 0.00409 0.00345 -1.20483 D16 -1.02078 0.00062 0.00000 0.01905 0.01969 -1.00109 D17 3.02762 0.00057 0.00000 0.01949 0.02049 3.04811 D18 0.92292 0.00077 0.00000 0.02071 0.02086 0.94378 D19 -3.14087 0.00004 0.00000 0.01289 0.01297 -3.12790 D20 0.90752 -0.00001 0.00000 0.01333 0.01377 0.92130 D21 -1.19718 0.00019 0.00000 0.01455 0.01414 -1.18304 D22 1.10685 0.00026 0.00000 0.00553 0.00635 1.11320 D23 -1.12793 0.00021 0.00000 0.00597 0.00715 -1.12079 D24 3.05055 0.00041 0.00000 0.00719 0.00752 3.05807 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.96655 -0.00021 0.00000 0.01093 0.01098 -2.95558 D27 2.96655 0.00021 0.00000 -0.01093 -0.01098 2.95558 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94895 -0.00030 0.00000 0.01028 0.01040 -2.93855 D30 0.47786 -0.00078 0.00000 0.09497 0.09417 0.57203 D31 -1.18872 0.00027 0.00000 0.04154 0.04192 -1.14681 D32 0.01298 -0.00008 0.00000 0.00115 0.00135 0.01434 D33 -2.84339 -0.00056 0.00000 0.08585 0.08513 -2.75826 D34 1.77321 0.00049 0.00000 0.03241 0.03287 1.80608 D35 -0.45755 0.00064 0.00000 -0.09064 -0.08996 -0.54751 D36 1.64754 0.00033 0.00000 -0.09531 -0.09471 1.55283 D37 -2.62742 0.00056 0.00000 -0.08733 -0.08683 -2.71425 D38 2.95643 0.00016 0.00000 -0.00810 -0.00784 2.94860 D39 -1.22167 -0.00016 0.00000 -0.01277 -0.01259 -1.23425 D40 0.78657 0.00008 0.00000 -0.00479 -0.00471 0.78185 D41 1.20828 0.00156 0.00000 -0.00409 -0.00345 1.20483 D42 -2.96982 0.00125 0.00000 -0.00876 -0.00820 -2.97802 D43 -0.96159 0.00148 0.00000 -0.00077 -0.00032 -0.96191 D44 1.02078 -0.00062 0.00000 -0.01905 -0.01969 1.00109 D45 -3.02762 -0.00057 0.00000 -0.01949 -0.02049 -3.04811 D46 -0.92292 -0.00077 0.00000 -0.02071 -0.02086 -0.94378 D47 3.14087 -0.00004 0.00000 -0.01289 -0.01297 3.12790 D48 -0.90752 0.00001 0.00000 -0.01333 -0.01377 -0.92130 D49 1.19718 -0.00019 0.00000 -0.01455 -0.01414 1.18304 D50 -1.10685 -0.00026 0.00000 -0.00553 -0.00635 -1.11320 D51 1.12793 -0.00021 0.00000 -0.00597 -0.00715 1.12079 D52 -3.05055 -0.00041 0.00000 -0.00719 -0.00752 -3.05807 D53 -0.59264 -0.00148 0.00000 -0.00628 -0.00785 -0.60049 D54 -2.60991 -0.00114 0.00000 -0.01181 -0.01318 -2.62309 D55 1.61986 -0.00097 0.00000 -0.01629 -0.01870 1.60116 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08625 0.00044 0.00000 0.00333 0.00350 -2.08275 D58 2.17359 0.00020 0.00000 -0.00554 -0.00643 2.16716 D59 2.08625 -0.00044 0.00000 -0.00333 -0.00350 2.08275 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02335 -0.00024 0.00000 -0.00887 -0.00993 -2.03327 D62 -2.17359 -0.00020 0.00000 0.00554 0.00643 -2.16716 D63 2.02335 0.00024 0.00000 0.00887 0.00993 2.03327 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.44552 -0.00076 0.00000 0.08183 0.08152 -0.36401 D66 0.59264 0.00148 0.00000 0.00628 0.00785 0.60049 D67 -1.61986 0.00097 0.00000 0.01629 0.01870 -1.60116 D68 2.60991 0.00114 0.00000 0.01181 0.01318 2.62309 D69 0.44552 0.00076 0.00000 -0.08183 -0.08152 0.36401 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.63948 0.00133 0.00000 -0.11803 -0.11708 -1.75655 D72 1.83230 0.00070 0.00000 0.01433 0.01348 1.84578 D73 1.63948 -0.00133 0.00000 0.11803 0.11708 1.75655 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.81141 -0.00063 0.00000 0.13235 0.13056 -2.68085 D76 -1.83230 -0.00070 0.00000 -0.01433 -0.01348 -1.84578 D77 2.81141 0.00063 0.00000 -0.13235 -0.13056 2.68085 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.72515 -0.00106 0.00000 -0.04415 -0.04217 0.68299 D80 -1.12811 0.00033 0.00000 -0.11843 -0.11417 -1.24228 D81 2.38357 -0.00040 0.00000 0.02982 0.03125 2.41482 D82 -1.94576 0.00028 0.00000 -0.00188 -0.00122 -1.94698 D83 1.21841 0.00015 0.00000 -0.00965 -0.00904 1.20937 D84 -0.00143 -0.00014 0.00000 0.00345 0.00339 0.00196 D85 -3.12044 -0.00027 0.00000 -0.00433 -0.00443 -3.12487 D86 2.83910 0.00051 0.00000 -0.12156 -0.12192 2.71718 D87 -0.27991 0.00038 0.00000 -0.12933 -0.12974 -0.40965 D88 -0.72515 0.00106 0.00000 0.04415 0.04217 -0.68299 D89 1.12811 -0.00033 0.00000 0.11843 0.11417 1.24228 D90 -2.38357 0.00040 0.00000 -0.02982 -0.03125 -2.41482 D91 1.94576 -0.00028 0.00000 0.00188 0.00122 1.94698 D92 -1.21841 -0.00015 0.00000 0.00965 0.00904 -1.20937 D93 0.00143 0.00014 0.00000 -0.00345 -0.00339 -0.00196 D94 3.12044 0.00027 0.00000 0.00433 0.00443 3.12487 D95 -2.83910 -0.00051 0.00000 0.12156 0.12192 -2.71718 D96 0.27991 -0.00038 0.00000 0.12933 0.12974 0.40965 D97 -0.00231 -0.00023 0.00000 0.00557 0.00548 0.00317 D98 -3.12603 -0.00032 0.00000 -0.00059 -0.00071 -3.12674 D99 0.00231 0.00023 0.00000 -0.00557 -0.00548 -0.00317 D100 3.12603 0.00032 0.00000 0.00059 0.00071 3.12674 Item Value Threshold Converged? Maximum Force 0.015670 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.165806 0.001800 NO RMS Displacement 0.034123 0.001200 NO Predicted change in Energy= 4.547305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323177 1.309283 1.358838 2 6 0 1.446085 0.843925 0.705793 3 1 0 0.205103 1.150417 2.443244 4 1 0 2.246082 0.321059 1.251840 5 6 0 1.446085 0.843925 -0.705793 6 6 0 0.323177 1.309283 -1.358838 7 1 0 2.246082 0.321059 -1.251840 8 1 0 0.205103 1.150417 -2.443244 9 6 0 -0.493883 2.401289 0.761826 10 1 0 -0.062809 3.375784 1.126853 11 1 0 -1.546303 2.352847 1.148141 12 6 0 -0.493883 2.401289 -0.761826 13 1 0 -0.062809 3.375784 -1.126853 14 1 0 -1.546303 2.352847 -1.148141 15 6 0 -1.050492 -0.273300 0.696536 16 6 0 -1.050492 -0.273300 -0.696536 17 1 0 -1.806269 0.168601 1.350392 18 1 0 -1.806269 0.168601 -1.350392 19 6 0 -0.269142 -1.463388 -1.138455 20 6 0 -0.269142 -1.463388 1.138455 21 8 0 0.188702 -2.155986 0.000000 22 8 0 0.028773 -1.943508 2.219832 23 8 0 0.028773 -1.943508 -2.219832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379836 0.000000 3 H 1.102323 2.157014 0.000000 4 H 2.164625 1.100705 2.504571 0.000000 5 C 2.395868 1.411587 3.398590 2.178465 0.000000 6 C 2.717676 2.395868 3.807232 3.389659 1.379836 7 H 3.389659 2.178465 4.301985 2.503679 1.100705 8 H 3.807232 3.398590 4.886489 4.301985 2.157014 9 C 1.488787 2.488373 2.209170 3.474893 2.888385 10 H 2.115000 2.977307 2.599408 3.831180 3.470686 11 H 2.151365 3.380370 2.488082 4.303615 3.829922 12 C 2.521365 2.888385 3.510803 3.986179 2.488373 13 H 3.255467 3.470686 4.215403 4.507826 2.977307 14 H 3.296805 3.829922 4.172686 4.926485 3.380370 15 C 2.197767 2.735174 2.579628 3.395442 3.073698 16 C 2.935319 3.073698 3.669020 3.875156 2.735174 17 H 2.415734 3.383693 2.490764 4.056416 3.906632 18 H 3.629825 3.906632 4.404686 4.818341 3.383693 19 C 3.778230 3.415692 4.459311 3.901808 2.907386 20 C 2.843785 2.907386 2.959621 3.086010 3.415692 21 O 3.724597 3.328457 4.111206 3.454803 3.328457 22 O 3.377668 3.474316 3.106989 3.313870 4.282271 23 O 4.845019 4.282271 5.598906 4.700769 3.474316 6 7 8 9 10 6 C 0.000000 7 H 2.164625 0.000000 8 H 1.102323 2.504571 0.000000 9 C 2.521365 3.986179 3.510803 0.000000 10 H 3.255467 4.507826 4.215403 1.126370 0.000000 11 H 3.296805 4.926485 4.172686 1.122129 1.802112 12 C 1.488787 3.474893 2.209170 1.523652 2.168541 13 H 2.115000 3.831180 2.599408 2.168541 2.253705 14 H 2.151365 4.303615 2.488082 2.181263 2.902198 15 C 2.935319 3.875156 3.669020 2.732673 3.804800 16 C 2.197767 3.395442 2.579628 3.096782 4.197151 17 H 3.629825 4.818341 4.404686 2.655873 3.657273 18 H 2.415734 4.056416 2.490764 3.341963 4.411623 19 C 2.843785 3.086010 2.959621 4.312459 5.347127 20 C 3.778230 3.901808 4.459311 3.889484 4.843582 21 O 3.724597 3.454803 4.111206 4.670660 5.650976 22 O 4.845019 4.700769 5.598906 4.612615 5.431193 23 O 3.377668 3.313870 3.106989 5.295349 6.285185 11 12 13 14 15 11 H 0.000000 12 C 2.181263 0.000000 13 H 2.902198 1.126370 0.000000 14 H 2.296282 1.122129 1.802112 0.000000 15 C 2.710429 3.096782 4.197151 3.247354 0.000000 16 C 3.247354 2.732673 3.804800 2.710429 1.393072 17 H 2.208940 3.341963 4.411623 3.328841 1.092705 18 H 3.328841 2.655873 3.657273 2.208940 2.226296 19 C 4.628532 3.889484 4.843582 4.024286 2.322500 20 C 4.024286 4.312459 5.347127 4.628532 1.490674 21 O 4.965687 4.670660 5.650976 4.965687 2.359083 22 O 4.699793 5.295349 6.285185 5.681793 2.504963 23 O 5.681793 4.612615 5.431193 4.699793 3.529817 16 17 18 19 20 16 C 0.000000 17 H 2.226296 0.000000 18 H 1.092705 2.700785 0.000000 19 C 1.490674 3.349703 2.251903 0.000000 20 C 2.322500 2.251903 3.349703 2.276910 0.000000 21 O 2.359083 3.347713 3.347713 1.409040 1.409040 22 O 3.529817 2.929900 4.535955 3.405490 1.220100 23 O 2.504963 4.535955 2.929900 1.220100 3.405490 21 22 23 21 O 0.000000 22 O 2.235705 0.000000 23 O 2.235705 4.439663 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307353 1.312185 1.358838 2 6 0 1.437589 0.864918 0.705793 3 1 0 0.191845 1.151443 2.443244 4 1 0 2.245879 0.354964 1.251840 5 6 0 1.437589 0.864918 -0.705793 6 6 0 0.307353 1.312185 -1.358838 7 1 0 2.245879 0.354964 -1.251840 8 1 0 0.191845 1.151443 -2.443244 9 6 0 -0.527137 2.390930 0.761826 10 1 0 -0.111765 3.372221 1.126853 11 1 0 -1.578643 2.325594 1.148141 12 6 0 -0.527137 2.390930 -0.761826 13 1 0 -0.111765 3.372221 -1.126853 14 1 0 -1.578643 2.325594 -1.148141 15 6 0 -1.040726 -0.292253 0.696536 16 6 0 -1.040726 -0.292253 -0.696536 17 1 0 -1.803502 0.137456 1.350392 18 1 0 -1.803502 0.137456 -1.350392 19 6 0 -0.240367 -1.469640 -1.138455 20 6 0 -0.240367 -1.469640 1.138455 21 8 0 0.228539 -2.154798 0.000000 22 8 0 0.065219 -1.944915 2.219832 23 8 0 0.065219 -1.944915 -2.219832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532428 0.8566528 0.6512423 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4455991963 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005280 Ang= -0.61 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=8.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.519874649481E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004101269 0.007783119 0.004969883 2 6 0.001096892 -0.002657652 -0.004218286 3 1 -0.000142095 -0.000011119 0.000165897 4 1 0.000125647 0.000076688 -0.000181591 5 6 0.001096892 -0.002657652 0.004218286 6 6 0.004101269 0.007783119 -0.004969883 7 1 0.000125647 0.000076688 0.000181591 8 1 -0.000142095 -0.000011119 -0.000165897 9 6 -0.000833943 0.000358499 -0.000796645 10 1 -0.000307316 0.000161682 0.000111227 11 1 -0.000113522 0.000236761 -0.000262232 12 6 -0.000833943 0.000358499 0.000796645 13 1 -0.000307316 0.000161682 -0.000111227 14 1 -0.000113522 0.000236761 0.000262232 15 6 -0.006084000 -0.007423611 0.000965108 16 6 -0.006084000 -0.007423611 -0.000965108 17 1 0.001346357 0.001364326 0.000554036 18 1 0.001346357 0.001364326 -0.000554036 19 6 0.000817199 0.000214680 -0.000589966 20 6 0.000817199 0.000214680 0.000589966 21 8 0.000145234 -0.000073212 0.000000000 22 8 -0.000079106 -0.000066768 0.000106483 23 8 -0.000079106 -0.000066768 -0.000106483 ------------------------------------------------------------------- Cartesian Forces: Max 0.007783119 RMS 0.002571436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006065773 RMS 0.000882131 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 --- -0.01743 0.00067 0.00269 0.00694 0.00767 Eigenvalues --- 0.00846 0.01048 0.01172 0.01184 0.01421 Eigenvalues --- 0.01517 0.01697 0.01886 0.01988 0.02055 Eigenvalues --- 0.02376 0.02648 0.03078 0.03156 0.03360 Eigenvalues --- 0.03427 0.03584 0.03707 0.03829 0.04531 Eigenvalues --- 0.04539 0.05433 0.05841 0.05912 0.06249 Eigenvalues --- 0.06430 0.08623 0.10558 0.11061 0.11216 Eigenvalues --- 0.11760 0.13466 0.14886 0.16455 0.24108 Eigenvalues --- 0.28921 0.28941 0.29245 0.29513 0.32567 Eigenvalues --- 0.32773 0.33913 0.34567 0.35092 0.35497 Eigenvalues --- 0.35640 0.36202 0.37271 0.37327 0.38561 Eigenvalues --- 0.40757 0.41967 0.49576 0.59152 0.63313 Eigenvalues --- 0.69441 1.17731 1.18631 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D75 D87 1 0.46335 0.46335 0.17538 -0.17538 0.15669 D96 D86 D95 D73 D71 1 -0.15669 0.15184 -0.15184 -0.15124 0.15124 RFO step: Lambda0=3.245307279D-03 Lambda=-6.84810030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710732 RMS(Int)= 0.00078680 Iteration 2 RMS(Cart)= 0.00063230 RMS(Int)= 0.00044040 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00044040 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60751 0.00307 0.00000 0.03096 0.03108 2.63859 R2 2.08309 0.00018 0.00000 0.00023 0.00023 2.08331 R3 2.81340 0.00102 0.00000 0.00447 0.00419 2.81759 R4 4.15318 0.00607 0.00000 -0.13984 -0.14018 4.01300 R5 2.08003 -0.00004 0.00000 -0.00013 -0.00013 2.07990 R6 2.66751 -0.00186 0.00000 -0.03495 -0.03470 2.63282 R7 2.60751 0.00307 0.00000 0.03096 0.03108 2.63859 R8 2.08003 -0.00004 0.00000 -0.00013 -0.00013 2.07990 R9 2.08309 0.00018 0.00000 0.00023 0.00023 2.08331 R10 2.81340 0.00102 0.00000 0.00447 0.00419 2.81759 R11 4.15318 0.00607 0.00000 -0.13984 -0.14018 4.01300 R12 2.12853 0.00006 0.00000 -0.00042 -0.00042 2.12811 R13 2.12052 0.00031 0.00000 -0.00075 -0.00074 2.11977 R14 2.87928 0.00042 0.00000 0.00030 0.00054 2.87982 R15 4.17429 0.00125 0.00000 0.09377 0.09415 4.26844 R16 2.12853 0.00006 0.00000 -0.00042 -0.00042 2.12811 R17 2.12052 0.00031 0.00000 -0.00075 -0.00074 2.11977 R18 4.17429 0.00125 0.00000 0.09377 0.09415 4.26844 R19 2.63252 0.00274 0.00000 0.03552 0.03541 2.66794 R20 2.06491 0.00025 0.00000 0.00128 0.00138 2.06629 R21 2.81697 0.00033 0.00000 -0.00386 -0.00374 2.81322 R22 2.06491 0.00025 0.00000 0.00128 0.00138 2.06629 R23 2.81697 0.00033 0.00000 -0.00386 -0.00374 2.81322 R24 2.66270 0.00062 0.00000 -0.00052 -0.00084 2.66186 R25 2.30566 0.00010 0.00000 0.00140 0.00140 2.30706 R26 2.66270 0.00062 0.00000 -0.00052 -0.00084 2.66186 R27 2.30566 0.00010 0.00000 0.00140 0.00140 2.30706 A1 2.09919 0.00023 0.00000 -0.00717 -0.00746 2.09173 A2 2.09926 -0.00002 0.00000 -0.01565 -0.01652 2.08274 A3 1.69428 -0.00007 0.00000 0.01669 0.01717 1.71146 A4 2.02797 0.00008 0.00000 0.00358 0.00303 2.03099 A5 1.69686 -0.00021 0.00000 0.00839 0.00822 1.70508 A6 1.63515 -0.00053 0.00000 0.02894 0.02896 1.66411 A7 2.11401 0.00004 0.00000 -0.00811 -0.00799 2.10602 A8 2.06380 0.00033 0.00000 -0.00490 -0.00522 2.05858 A9 2.08988 -0.00028 0.00000 0.01486 0.01500 2.10489 A10 2.06380 0.00033 0.00000 -0.00490 -0.00522 2.05858 A11 2.08988 -0.00028 0.00000 0.01486 0.01500 2.10489 A12 2.11401 0.00004 0.00000 -0.00811 -0.00799 2.10602 A13 2.09919 0.00023 0.00000 -0.00717 -0.00746 2.09173 A14 2.09926 -0.00002 0.00000 -0.01565 -0.01652 2.08274 A15 1.69428 -0.00007 0.00000 0.01669 0.01717 1.71146 A16 2.02797 0.00008 0.00000 0.00358 0.00303 2.03099 A17 1.69686 -0.00021 0.00000 0.00839 0.00822 1.70508 A18 1.63515 -0.00053 0.00000 0.02894 0.02896 1.66411 A19 1.86983 0.00004 0.00000 0.00520 0.00521 1.87503 A20 1.92303 -0.00029 0.00000 -0.00125 -0.00139 1.92164 A21 1.98341 0.00026 0.00000 -0.00622 -0.00648 1.97693 A22 1.85951 0.00011 0.00000 -0.00034 -0.00029 1.85922 A23 1.90083 -0.00039 0.00000 0.00089 0.00100 1.90183 A24 1.92226 0.00026 0.00000 0.00217 0.00242 1.92468 A25 1.75645 0.00102 0.00000 -0.01931 -0.01944 1.73701 A26 1.98341 0.00026 0.00000 -0.00622 -0.00648 1.97693 A27 1.86983 0.00004 0.00000 0.00520 0.00521 1.87503 A28 1.92303 -0.00029 0.00000 -0.00125 -0.00139 1.92164 A29 1.90083 -0.00039 0.00000 0.00089 0.00100 1.90183 A30 1.92226 0.00026 0.00000 0.00217 0.00242 1.92468 A31 1.85951 0.00011 0.00000 -0.00034 -0.00029 1.85922 A32 1.75645 0.00102 0.00000 -0.01931 -0.01944 1.73701 A33 1.87691 -0.00048 0.00000 0.00260 0.00255 1.87945 A34 1.53156 -0.00067 0.00000 0.05752 0.05830 1.58986 A35 1.72939 0.00042 0.00000 0.02166 0.02156 1.75095 A36 2.21228 0.00025 0.00000 -0.02555 -0.02727 2.18501 A37 1.87178 -0.00017 0.00000 -0.00540 -0.00556 1.86622 A38 2.10367 0.00032 0.00000 -0.00845 -0.01073 2.09293 A39 1.87691 -0.00048 0.00000 0.00260 0.00255 1.87945 A40 1.53156 -0.00067 0.00000 0.05752 0.05830 1.58986 A41 1.72939 0.00042 0.00000 0.02166 0.02156 1.75095 A42 2.21228 0.00025 0.00000 -0.02555 -0.02727 2.18501 A43 1.87178 -0.00017 0.00000 -0.00540 -0.00556 1.86622 A44 2.10367 0.00032 0.00000 -0.00845 -0.01073 2.09293 A45 1.83765 0.00048 0.00000 -0.04474 -0.04531 1.79234 A46 1.83765 0.00048 0.00000 -0.04474 -0.04531 1.79234 A47 1.89992 -0.00017 0.00000 0.00381 0.00406 1.90398 A48 2.35307 0.00004 0.00000 -0.00093 -0.00107 2.35200 A49 2.03011 0.00013 0.00000 -0.00277 -0.00292 2.02720 A50 1.89992 -0.00017 0.00000 0.00381 0.00406 1.90398 A51 2.35307 0.00004 0.00000 -0.00093 -0.00107 2.35200 A52 2.03011 0.00013 0.00000 -0.00277 -0.00292 2.02720 A53 1.88138 0.00067 0.00000 0.00319 0.00298 1.88436 D1 -0.01434 -0.00027 0.00000 -0.00623 -0.00635 -0.02069 D2 2.93855 0.00026 0.00000 0.00652 0.00633 2.94488 D3 2.75826 0.00064 0.00000 -0.06568 -0.06541 2.69285 D4 -0.57203 0.00117 0.00000 -0.05293 -0.05273 -0.62476 D5 -1.80608 -0.00004 0.00000 -0.02478 -0.02483 -1.83091 D6 1.14681 0.00050 0.00000 -0.01203 -0.01214 1.13466 D7 -1.55283 -0.00084 0.00000 0.04919 0.04899 -1.50384 D8 2.71425 -0.00084 0.00000 0.04735 0.04717 2.76142 D9 0.54751 -0.00115 0.00000 0.05007 0.04982 0.59733 D10 1.23425 0.00006 0.00000 -0.00992 -0.01002 1.22423 D11 -0.78185 0.00006 0.00000 -0.01176 -0.01184 -0.79370 D12 -2.94860 -0.00024 0.00000 -0.00904 -0.00919 -2.95778 D13 2.97802 -0.00043 0.00000 0.01483 0.01476 2.99278 D14 0.96191 -0.00044 0.00000 0.01300 0.01294 0.97485 D15 -1.20483 -0.00074 0.00000 0.01571 0.01559 -1.18924 D16 -1.00109 0.00017 0.00000 0.00308 0.00307 -0.99802 D17 3.04811 0.00024 0.00000 0.00853 0.00882 3.05693 D18 0.94378 0.00001 0.00000 0.00668 0.00659 0.95037 D19 -3.12790 0.00000 0.00000 0.00482 0.00479 -3.12312 D20 0.92130 0.00007 0.00000 0.01027 0.01054 0.93183 D21 -1.18304 -0.00016 0.00000 0.00842 0.00831 -1.17473 D22 1.11320 0.00004 0.00000 -0.00503 -0.00504 1.10816 D23 -1.12079 0.00011 0.00000 0.00041 0.00072 -1.12007 D24 3.05807 -0.00012 0.00000 -0.00144 -0.00151 3.05655 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.95558 -0.00056 0.00000 -0.01004 -0.01011 -2.96569 D27 2.95558 0.00056 0.00000 0.01004 0.01011 2.96569 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.93855 -0.00026 0.00000 -0.00652 -0.00633 -2.94488 D30 0.57203 -0.00117 0.00000 0.05293 0.05273 0.62476 D31 -1.14681 -0.00050 0.00000 0.01203 0.01214 -1.13466 D32 0.01434 0.00027 0.00000 0.00623 0.00635 0.02069 D33 -2.75826 -0.00064 0.00000 0.06568 0.06541 -2.69285 D34 1.80608 0.00004 0.00000 0.02478 0.02483 1.83091 D35 -0.54751 0.00115 0.00000 -0.05007 -0.04982 -0.59733 D36 1.55283 0.00084 0.00000 -0.04919 -0.04899 1.50384 D37 -2.71425 0.00084 0.00000 -0.04735 -0.04717 -2.76142 D38 2.94860 0.00024 0.00000 0.00904 0.00919 2.95778 D39 -1.23425 -0.00006 0.00000 0.00992 0.01002 -1.22423 D40 0.78185 -0.00006 0.00000 0.01176 0.01184 0.79370 D41 1.20483 0.00074 0.00000 -0.01571 -0.01559 1.18924 D42 -2.97802 0.00043 0.00000 -0.01483 -0.01476 -2.99278 D43 -0.96191 0.00044 0.00000 -0.01300 -0.01294 -0.97485 D44 1.00109 -0.00017 0.00000 -0.00308 -0.00307 0.99802 D45 -3.04811 -0.00024 0.00000 -0.00853 -0.00882 -3.05693 D46 -0.94378 -0.00001 0.00000 -0.00668 -0.00659 -0.95037 D47 3.12790 0.00000 0.00000 -0.00482 -0.00479 3.12312 D48 -0.92130 -0.00007 0.00000 -0.01027 -0.01054 -0.93183 D49 1.18304 0.00016 0.00000 -0.00842 -0.00831 1.17473 D50 -1.11320 -0.00004 0.00000 0.00503 0.00504 -1.10816 D51 1.12079 -0.00011 0.00000 -0.00041 -0.00072 1.12007 D52 -3.05807 0.00012 0.00000 0.00144 0.00151 -3.05655 D53 -0.60049 -0.00046 0.00000 0.00444 0.00396 -0.59653 D54 -2.62309 -0.00042 0.00000 -0.00088 -0.00132 -2.62440 D55 1.60116 -0.00016 0.00000 -0.00290 -0.00363 1.59753 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08275 0.00006 0.00000 -0.00323 -0.00313 -2.08588 D58 2.16716 0.00001 0.00000 -0.00457 -0.00473 2.16243 D59 2.08275 -0.00006 0.00000 0.00323 0.00313 2.08588 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03327 -0.00005 0.00000 -0.00134 -0.00161 -2.03488 D62 -2.16716 -0.00001 0.00000 0.00457 0.00473 -2.16243 D63 2.03327 0.00005 0.00000 0.00134 0.00161 2.03488 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.36401 -0.00036 0.00000 0.05191 0.05190 -0.31210 D66 0.60049 0.00046 0.00000 -0.00444 -0.00396 0.59653 D67 -1.60116 0.00016 0.00000 0.00290 0.00363 -1.59753 D68 2.62309 0.00042 0.00000 0.00088 0.00132 2.62440 D69 0.36401 0.00036 0.00000 -0.05191 -0.05190 0.31210 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.75655 0.00118 0.00000 -0.06689 -0.06623 -1.82278 D72 1.84578 0.00020 0.00000 0.02323 0.02303 1.86881 D73 1.75655 -0.00118 0.00000 0.06689 0.06623 1.82278 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.68085 -0.00098 0.00000 0.09012 0.08926 -2.59159 D76 -1.84578 -0.00020 0.00000 -0.02323 -0.02303 -1.86881 D77 2.68085 0.00098 0.00000 -0.09012 -0.08926 2.59159 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.68299 -0.00020 0.00000 -0.02303 -0.02267 0.66032 D80 -1.24228 0.00088 0.00000 -0.06532 -0.06365 -1.30593 D81 2.41482 -0.00010 0.00000 0.03568 0.03579 2.45061 D82 -1.94698 0.00025 0.00000 -0.00881 -0.00867 -1.95565 D83 1.20937 0.00012 0.00000 -0.01822 -0.01809 1.19129 D84 0.00196 -0.00016 0.00000 0.00103 0.00102 0.00298 D85 -3.12487 -0.00028 0.00000 -0.00838 -0.00839 -3.13327 D86 2.71718 0.00073 0.00000 -0.08784 -0.08794 2.62924 D87 -0.40965 0.00061 0.00000 -0.09725 -0.09735 -0.50700 D88 -0.68299 0.00020 0.00000 0.02303 0.02267 -0.66032 D89 1.24228 -0.00088 0.00000 0.06532 0.06365 1.30593 D90 -2.41482 0.00010 0.00000 -0.03568 -0.03579 -2.45061 D91 1.94698 -0.00025 0.00000 0.00881 0.00867 1.95565 D92 -1.20937 -0.00012 0.00000 0.01822 0.01809 -1.19129 D93 -0.00196 0.00016 0.00000 -0.00103 -0.00102 -0.00298 D94 3.12487 0.00028 0.00000 0.00838 0.00839 3.13327 D95 -2.71718 -0.00073 0.00000 0.08784 0.08794 -2.62924 D96 0.40965 -0.00061 0.00000 0.09725 0.09735 0.50700 D97 0.00317 -0.00026 0.00000 0.00169 0.00168 0.00485 D98 -3.12674 -0.00036 0.00000 -0.00576 -0.00578 -3.13252 D99 -0.00317 0.00026 0.00000 -0.00169 -0.00168 -0.00485 D100 3.12674 0.00036 0.00000 0.00576 0.00578 3.13252 Item Value Threshold Converged? Maximum Force 0.006066 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.052237 0.001800 NO RMS Displacement 0.017273 0.001200 NO Predicted change in Energy= 1.524287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295597 1.283224 1.351006 2 6 0 1.446330 0.839165 0.696613 3 1 0 0.186157 1.125136 2.436553 4 1 0 2.256836 0.348701 1.256900 5 6 0 1.446330 0.839165 -0.696613 6 6 0 0.295597 1.283224 -1.351006 7 1 0 2.256836 0.348701 -1.256900 8 1 0 0.186157 1.125136 -2.436553 9 6 0 -0.493636 2.402710 0.761969 10 1 0 -0.038424 3.365529 1.127985 11 1 0 -1.545597 2.379101 1.150700 12 6 0 -0.493636 2.402710 -0.761969 13 1 0 -0.038424 3.365529 -1.127985 14 1 0 -1.545597 2.379101 -1.150700 15 6 0 -1.024248 -0.250228 0.705906 16 6 0 -1.024248 -0.250228 -0.705906 17 1 0 -1.825467 0.145425 1.336069 18 1 0 -1.825467 0.145425 -1.336069 19 6 0 -0.265189 -1.455292 -1.139332 20 6 0 -0.265189 -1.455292 1.139332 21 8 0 0.179617 -2.154015 0.000000 22 8 0 0.032506 -1.941447 2.218909 23 8 0 0.032506 -1.941447 -2.218909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396283 0.000000 3 H 1.102443 2.167304 0.000000 4 H 2.174546 1.100634 2.506420 0.000000 5 C 2.390423 1.393227 3.389181 2.171103 0.000000 6 C 2.702013 2.390423 3.792436 3.394255 1.396283 7 H 3.394255 2.171103 4.304899 2.513801 1.100634 8 H 3.792436 3.389181 4.873106 4.304899 2.167304 9 C 1.491007 2.492471 2.213265 3.468285 2.887144 10 H 2.120685 2.961941 2.604255 3.792900 3.451981 11 H 2.151990 3.395471 2.494958 4.311878 3.838697 12 C 2.518095 2.887144 3.510677 3.982446 2.492471 13 H 3.254683 3.451981 4.216127 4.478521 2.961941 14 H 3.293854 3.838697 4.176097 4.937363 3.395471 15 C 2.123586 2.700115 2.520287 3.380507 3.042630 16 C 2.885195 3.042630 3.637548 3.869992 2.700115 17 H 2.407015 3.405120 2.493498 4.088128 3.913788 18 H 3.607475 3.913788 4.386245 4.840456 3.405120 19 C 3.743759 3.400665 4.432750 3.918792 2.896520 20 C 2.803347 2.896520 2.923201 3.103035 3.400665 21 O 3.695034 3.323997 4.085299 3.486865 3.323997 22 O 3.349772 3.471035 3.078134 3.334349 4.269774 23 O 4.817885 4.269774 5.576815 4.719499 3.471035 6 7 8 9 10 6 C 0.000000 7 H 2.174546 0.000000 8 H 1.102443 2.506420 0.000000 9 C 2.518095 3.982446 3.510677 0.000000 10 H 3.254683 4.478521 4.216127 1.126147 0.000000 11 H 3.293854 4.937363 4.176097 1.121736 1.801423 12 C 1.491007 3.468285 2.213265 1.523938 2.169370 13 H 2.120685 3.792900 2.604255 2.169370 2.255970 14 H 2.151990 4.311878 2.494958 2.182999 2.904654 15 C 2.885195 3.869992 3.637548 2.706062 3.771432 16 C 2.123586 3.380507 2.520287 3.078032 4.172374 17 H 3.607475 4.840456 4.386245 2.683040 3.688617 18 H 2.407015 4.088128 2.493498 3.357212 4.431045 19 C 2.803347 3.103035 2.923201 4.307123 5.332210 20 C 3.743759 3.918792 4.432750 3.883139 4.826165 21 O 3.695034 3.486865 4.085299 4.668790 5.637841 22 O 4.817885 4.719499 5.576815 4.612070 5.418407 23 O 3.349772 3.334349 3.078134 5.294729 6.274609 11 12 13 14 15 11 H 0.000000 12 C 2.182999 0.000000 13 H 2.904654 1.126147 0.000000 14 H 2.301400 1.121736 1.801423 0.000000 15 C 2.717170 3.078032 4.172374 3.260699 0.000000 16 C 3.260699 2.706062 3.771432 2.717170 1.411812 17 H 2.258760 3.357212 4.431045 3.354349 1.093434 18 H 3.354349 2.683040 3.688617 2.258760 2.228936 19 C 4.646102 3.883139 4.826165 4.042542 2.330934 20 C 4.042542 4.307123 5.332210 4.646102 1.488694 21 O 4.984938 4.668790 5.637841 4.984938 2.360509 22 O 4.722140 5.294729 6.274609 5.701912 2.503224 23 O 5.701912 4.612070 5.418407 4.722140 3.539985 16 17 18 19 20 16 C 0.000000 17 H 2.228936 0.000000 18 H 1.093434 2.672139 0.000000 19 C 1.488694 3.335322 2.243985 0.000000 20 C 2.330934 2.243985 3.335322 2.278663 0.000000 21 O 2.360509 3.330595 3.330595 1.408596 1.408596 22 O 3.539985 2.930274 4.521611 3.406281 1.220842 23 O 2.503224 4.521611 2.930274 1.220842 3.406281 21 22 23 21 O 0.000000 22 O 2.233917 0.000000 23 O 2.233917 4.437818 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285111 1.283915 1.351006 2 6 0 1.441123 0.853783 0.696613 3 1 0 0.177588 1.124517 2.436553 4 1 0 2.257492 0.373142 1.256900 5 6 0 1.441123 0.853783 -0.696613 6 6 0 0.285111 1.283915 -1.351006 7 1 0 2.257492 0.373142 -1.256900 8 1 0 0.177588 1.124517 -2.436553 9 6 0 -0.517581 2.393789 0.761969 10 1 0 -0.074029 3.362035 1.127985 11 1 0 -1.569181 2.357480 1.150700 12 6 0 -0.517581 2.393789 -0.761969 13 1 0 -0.074029 3.362035 -1.127985 14 1 0 -1.569181 2.357480 -1.150700 15 6 0 -1.016122 -0.265362 0.705906 16 6 0 -1.016122 -0.265362 -0.705906 17 1 0 -1.822059 0.120587 1.336069 18 1 0 -1.822059 0.120587 -1.336069 19 6 0 -0.242566 -1.461173 -1.139332 20 6 0 -0.242566 -1.461173 1.139332 21 8 0 0.210644 -2.154474 0.000000 22 8 0 0.060978 -1.943697 2.218909 23 8 0 0.060978 -1.943697 -2.218909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599840 0.8631629 0.6543242 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 469.1665987242 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001950 Ang= 0.22 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=6.51D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.521656615917E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012153007 -0.004847437 0.001373821 2 6 0.006418676 -0.003326476 -0.008300494 3 1 0.000500262 0.000671505 0.000500484 4 1 0.000318422 0.000583762 -0.000018251 5 6 0.006418676 -0.003326476 0.008300494 6 6 -0.012153007 -0.004847437 -0.001373821 7 1 0.000318422 0.000583762 0.000018251 8 1 0.000500262 0.000671505 -0.000500484 9 6 0.000511292 0.001753005 -0.000279709 10 1 -0.000327421 0.000181767 0.000004708 11 1 -0.000243312 -0.000142479 -0.000364494 12 6 0.000511292 0.001753005 0.000279709 13 1 -0.000327421 0.000181767 -0.000004708 14 1 -0.000243312 -0.000142479 0.000364494 15 6 0.005354765 0.006156352 0.011336106 16 6 0.005354765 0.006156352 -0.011336106 17 1 -0.000506100 0.000148431 0.000355118 18 1 -0.000506100 0.000148431 -0.000355118 19 6 0.000029770 -0.001312840 -0.000612568 20 6 0.000029770 -0.001312840 0.000612568 21 8 0.000373050 0.000089127 0.000000000 22 8 -0.000089871 0.000089847 -0.000094010 23 8 -0.000089871 0.000089847 0.000094010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012153007 RMS 0.003795830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007943712 RMS 0.001372686 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 --- -0.05106 0.00067 0.00269 0.00720 0.00765 Eigenvalues --- 0.01034 0.01048 0.01166 0.01182 0.01457 Eigenvalues --- 0.01515 0.01694 0.01984 0.01992 0.02060 Eigenvalues --- 0.02374 0.02645 0.03072 0.03139 0.03341 Eigenvalues --- 0.03426 0.03570 0.03726 0.03826 0.04514 Eigenvalues --- 0.04521 0.05739 0.05833 0.05928 0.06230 Eigenvalues --- 0.06433 0.08599 0.10522 0.11060 0.11211 Eigenvalues --- 0.11740 0.13439 0.14856 0.16442 0.24051 Eigenvalues --- 0.28892 0.28914 0.29213 0.29482 0.32536 Eigenvalues --- 0.32726 0.33908 0.34548 0.35065 0.35452 Eigenvalues --- 0.35619 0.36199 0.37261 0.37287 0.38538 Eigenvalues --- 0.40719 0.41611 0.49501 0.59091 0.63281 Eigenvalues --- 0.68910 1.17731 1.18629 Eigenvectors required to have negative eigenvalues: R4 R11 D75 D77 D87 1 0.51511 0.51511 -0.14855 0.14855 0.13789 D96 D86 D95 D33 D3 1 -0.13789 0.13267 -0.13267 -0.12674 0.12674 RFO step: Lambda0=2.462485246D-03 Lambda=-1.01745268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375256 RMS(Int)= 0.00029002 Iteration 2 RMS(Cart)= 0.00023472 RMS(Int)= 0.00017993 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017993 ClnCor: largest displacement from symmetrization is 9.14D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 0.00794 0.00000 -0.00798 -0.00788 2.63071 R2 2.08331 0.00035 0.00000 -0.00013 -0.00013 2.08318 R3 2.81759 0.00172 0.00000 0.00017 -0.00008 2.81752 R4 4.01300 -0.00657 0.00000 0.07911 0.07891 4.09191 R5 2.07990 -0.00003 0.00000 -0.00004 -0.00004 2.07986 R6 2.63282 -0.00508 0.00000 0.00805 0.00825 2.64106 R7 2.63859 0.00794 0.00000 -0.00798 -0.00788 2.63071 R8 2.07990 -0.00003 0.00000 -0.00004 -0.00004 2.07986 R9 2.08331 0.00035 0.00000 -0.00013 -0.00013 2.08318 R10 2.81759 0.00172 0.00000 0.00017 -0.00008 2.81752 R11 4.01300 -0.00657 0.00000 0.07911 0.07891 4.09191 R12 2.12811 0.00002 0.00000 0.00020 0.00020 2.12831 R13 2.11977 -0.00027 0.00000 0.00105 0.00100 2.12078 R14 2.87982 0.00088 0.00000 -0.00164 -0.00158 2.87825 R15 4.26844 -0.00059 0.00000 -0.02328 -0.02301 4.24542 R16 2.12811 0.00002 0.00000 0.00020 0.00020 2.12831 R17 2.11977 -0.00027 0.00000 0.00105 0.00100 2.12078 R18 4.26844 -0.00059 0.00000 -0.02328 -0.02301 4.24542 R19 2.66794 0.00769 0.00000 -0.00750 -0.00765 2.66029 R20 2.06629 0.00046 0.00000 -0.00121 -0.00109 2.06520 R21 2.81322 0.00069 0.00000 0.00172 0.00175 2.81498 R22 2.06629 0.00046 0.00000 -0.00121 -0.00109 2.06520 R23 2.81322 0.00069 0.00000 0.00172 0.00175 2.81498 R24 2.66186 0.00136 0.00000 0.00078 0.00068 2.66255 R25 2.30706 -0.00014 0.00000 -0.00064 -0.00064 2.30641 R26 2.66186 0.00136 0.00000 0.00078 0.00068 2.66255 R27 2.30706 -0.00014 0.00000 -0.00064 -0.00064 2.30641 A1 2.09173 -0.00009 0.00000 0.00268 0.00270 2.09443 A2 2.08274 -0.00030 0.00000 0.01037 0.01000 2.09274 A3 1.71146 -0.00040 0.00000 -0.02845 -0.02825 1.68320 A4 2.03099 0.00013 0.00000 -0.00185 -0.00191 2.02908 A5 1.70508 0.00023 0.00000 0.00740 0.00733 1.71240 A6 1.66411 0.00083 0.00000 -0.00525 -0.00524 1.65887 A7 2.10602 0.00008 0.00000 0.00126 0.00135 2.10738 A8 2.05858 0.00006 0.00000 0.00581 0.00556 2.06414 A9 2.10489 -0.00007 0.00000 -0.00538 -0.00528 2.09960 A10 2.05858 0.00006 0.00000 0.00581 0.00556 2.06414 A11 2.10489 -0.00007 0.00000 -0.00538 -0.00528 2.09960 A12 2.10602 0.00008 0.00000 0.00126 0.00135 2.10738 A13 2.09173 -0.00009 0.00000 0.00268 0.00270 2.09443 A14 2.08274 -0.00030 0.00000 0.01037 0.01000 2.09274 A15 1.71146 -0.00040 0.00000 -0.02845 -0.02825 1.68320 A16 2.03099 0.00013 0.00000 -0.00185 -0.00191 2.02908 A17 1.70508 0.00023 0.00000 0.00740 0.00733 1.71240 A18 1.66411 0.00083 0.00000 -0.00525 -0.00524 1.65887 A19 1.87503 0.00046 0.00000 -0.00070 -0.00068 1.87436 A20 1.92164 -0.00045 0.00000 0.00071 0.00056 1.92221 A21 1.97693 0.00008 0.00000 0.00563 0.00548 1.98241 A22 1.85922 -0.00017 0.00000 -0.00219 -0.00215 1.85706 A23 1.90183 -0.00030 0.00000 0.00030 0.00033 1.90215 A24 1.92468 0.00037 0.00000 -0.00411 -0.00392 1.92076 A25 1.73701 -0.00074 0.00000 0.00241 0.00229 1.73930 A26 1.97693 0.00008 0.00000 0.00563 0.00548 1.98241 A27 1.87503 0.00046 0.00000 -0.00070 -0.00068 1.87436 A28 1.92164 -0.00045 0.00000 0.00071 0.00056 1.92221 A29 1.90183 -0.00030 0.00000 0.00030 0.00033 1.90215 A30 1.92468 0.00037 0.00000 -0.00411 -0.00392 1.92076 A31 1.85922 -0.00017 0.00000 -0.00219 -0.00215 1.85706 A32 1.73701 -0.00074 0.00000 0.00241 0.00229 1.73930 A33 1.87945 -0.00014 0.00000 -0.00169 -0.00175 1.87771 A34 1.58986 0.00037 0.00000 -0.04290 -0.04254 1.54731 A35 1.75095 0.00031 0.00000 0.00121 0.00115 1.75210 A36 2.18501 -0.00029 0.00000 0.01691 0.01620 2.20121 A37 1.86622 -0.00056 0.00000 0.00145 0.00142 1.86764 A38 2.09293 0.00060 0.00000 0.00772 0.00721 2.10014 A39 1.87945 -0.00014 0.00000 -0.00169 -0.00175 1.87771 A40 1.58986 0.00037 0.00000 -0.04290 -0.04254 1.54731 A41 1.75095 0.00031 0.00000 0.00121 0.00115 1.75210 A42 2.18501 -0.00029 0.00000 0.01691 0.01620 2.20121 A43 1.86622 -0.00056 0.00000 0.00145 0.00142 1.86764 A44 2.09293 0.00060 0.00000 0.00772 0.00721 2.10014 A45 1.79234 -0.00020 0.00000 0.03203 0.03187 1.82421 A46 1.79234 -0.00020 0.00000 0.03203 0.03187 1.82421 A47 1.90398 -0.00035 0.00000 -0.00145 -0.00138 1.90260 A48 2.35200 0.00010 0.00000 0.00008 0.00004 2.35204 A49 2.02720 0.00025 0.00000 0.00136 0.00133 2.02852 A50 1.90398 -0.00035 0.00000 -0.00145 -0.00138 1.90260 A51 2.35200 0.00010 0.00000 0.00008 0.00004 2.35204 A52 2.02720 0.00025 0.00000 0.00136 0.00133 2.02852 A53 1.88436 0.00182 0.00000 0.00002 -0.00006 1.88430 D1 -0.02069 -0.00003 0.00000 -0.00022 -0.00024 -0.02094 D2 2.94488 0.00040 0.00000 0.00998 0.01000 2.95488 D3 2.69285 -0.00068 0.00000 0.02862 0.02874 2.72159 D4 -0.62476 -0.00025 0.00000 0.03882 0.03898 -0.58578 D5 -1.83091 -0.00003 0.00000 0.00802 0.00794 -1.82297 D6 1.13466 0.00040 0.00000 0.01822 0.01817 1.15284 D7 -1.50384 0.00025 0.00000 -0.04043 -0.04053 -1.54437 D8 2.76142 0.00043 0.00000 -0.03781 -0.03790 2.72352 D9 0.59733 0.00024 0.00000 -0.03707 -0.03720 0.56013 D10 1.22423 -0.00043 0.00000 -0.01162 -0.01163 1.21260 D11 -0.79370 -0.00025 0.00000 -0.00899 -0.00900 -0.80269 D12 -2.95778 -0.00044 0.00000 -0.00825 -0.00830 -2.96608 D13 2.99278 0.00029 0.00000 -0.00635 -0.00645 2.98633 D14 0.97485 0.00047 0.00000 -0.00372 -0.00381 0.97104 D15 -1.18924 0.00028 0.00000 -0.00299 -0.00311 -1.19235 D16 -0.99802 -0.00018 0.00000 -0.00756 -0.00742 -1.00544 D17 3.05693 0.00002 0.00000 -0.00752 -0.00744 3.04950 D18 0.95037 -0.00071 0.00000 -0.00601 -0.00595 0.94442 D19 -3.12312 -0.00004 0.00000 -0.00518 -0.00511 -3.12823 D20 0.93183 0.00016 0.00000 -0.00514 -0.00513 0.92670 D21 -1.17473 -0.00058 0.00000 -0.00363 -0.00364 -1.17837 D22 1.10816 -0.00038 0.00000 -0.00353 -0.00337 1.10480 D23 -1.12007 -0.00018 0.00000 -0.00349 -0.00338 -1.12345 D24 3.05655 -0.00092 0.00000 -0.00199 -0.00190 3.05466 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.96569 -0.00045 0.00000 -0.01089 -0.01088 -2.97658 D27 2.96569 0.00045 0.00000 0.01089 0.01088 2.97658 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94488 -0.00040 0.00000 -0.00998 -0.01000 -2.95488 D30 0.62476 0.00025 0.00000 -0.03882 -0.03898 0.58578 D31 -1.13466 -0.00040 0.00000 -0.01822 -0.01817 -1.15284 D32 0.02069 0.00003 0.00000 0.00022 0.00024 0.02094 D33 -2.69285 0.00068 0.00000 -0.02862 -0.02874 -2.72159 D34 1.83091 0.00003 0.00000 -0.00802 -0.00794 1.82297 D35 -0.59733 -0.00024 0.00000 0.03707 0.03720 -0.56013 D36 1.50384 -0.00025 0.00000 0.04043 0.04053 1.54437 D37 -2.76142 -0.00043 0.00000 0.03781 0.03790 -2.72352 D38 2.95778 0.00044 0.00000 0.00825 0.00830 2.96608 D39 -1.22423 0.00043 0.00000 0.01162 0.01163 -1.21260 D40 0.79370 0.00025 0.00000 0.00899 0.00900 0.80269 D41 1.18924 -0.00028 0.00000 0.00299 0.00311 1.19235 D42 -2.99278 -0.00029 0.00000 0.00635 0.00645 -2.98633 D43 -0.97485 -0.00047 0.00000 0.00372 0.00381 -0.97104 D44 0.99802 0.00018 0.00000 0.00756 0.00742 1.00544 D45 -3.05693 -0.00002 0.00000 0.00752 0.00744 -3.04950 D46 -0.95037 0.00071 0.00000 0.00601 0.00595 -0.94442 D47 3.12312 0.00004 0.00000 0.00518 0.00511 3.12823 D48 -0.93183 -0.00016 0.00000 0.00514 0.00513 -0.92670 D49 1.17473 0.00058 0.00000 0.00363 0.00364 1.17837 D50 -1.10816 0.00038 0.00000 0.00353 0.00337 -1.10480 D51 1.12007 0.00018 0.00000 0.00349 0.00338 1.12345 D52 -3.05655 0.00092 0.00000 0.00199 0.00190 -3.05466 D53 -0.59653 0.00083 0.00000 0.00376 0.00353 -0.59299 D54 -2.62440 0.00061 0.00000 0.00544 0.00524 -2.61917 D55 1.59753 0.00087 0.00000 0.00855 0.00816 1.60569 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08588 -0.00043 0.00000 -0.00291 -0.00289 -2.08876 D58 2.16243 -0.00025 0.00000 0.00191 0.00174 2.16417 D59 2.08588 0.00043 0.00000 0.00291 0.00289 2.08876 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03488 0.00017 0.00000 0.00482 0.00463 -2.03025 D62 -2.16243 0.00025 0.00000 -0.00191 -0.00174 -2.16417 D63 2.03488 -0.00017 0.00000 -0.00482 -0.00463 2.03025 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.31210 0.00046 0.00000 -0.03516 -0.03519 -0.34730 D66 0.59653 -0.00083 0.00000 -0.00376 -0.00353 0.59299 D67 -1.59753 -0.00087 0.00000 -0.00855 -0.00816 -1.60569 D68 2.62440 -0.00061 0.00000 -0.00544 -0.00524 2.61917 D69 0.31210 -0.00046 0.00000 0.03516 0.03519 0.34730 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.82278 -0.00023 0.00000 0.04962 0.04983 -1.77295 D72 1.86881 0.00005 0.00000 0.00128 0.00117 1.86998 D73 1.82278 0.00023 0.00000 -0.04962 -0.04983 1.77295 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.59159 0.00028 0.00000 -0.04833 -0.04866 -2.64025 D76 -1.86881 -0.00005 0.00000 -0.00128 -0.00117 -1.86998 D77 2.59159 -0.00028 0.00000 0.04833 0.04866 2.64025 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.66032 0.00052 0.00000 0.01317 0.01342 0.67375 D80 -1.30593 0.00050 0.00000 0.04310 0.04386 -1.26207 D81 2.45061 0.00119 0.00000 -0.00976 -0.00959 2.44102 D82 -1.95565 0.00032 0.00000 -0.00048 -0.00039 -1.95604 D83 1.19129 0.00030 0.00000 0.00212 0.00221 1.19349 D84 0.00298 0.00012 0.00000 -0.00138 -0.00138 0.00160 D85 -3.13327 0.00009 0.00000 0.00122 0.00122 -3.13205 D86 2.62924 -0.00045 0.00000 0.04751 0.04743 2.67667 D87 -0.50700 -0.00048 0.00000 0.05011 0.05003 -0.45697 D88 -0.66032 -0.00052 0.00000 -0.01317 -0.01342 -0.67375 D89 1.30593 -0.00050 0.00000 -0.04310 -0.04386 1.26207 D90 -2.45061 -0.00119 0.00000 0.00976 0.00959 -2.44102 D91 1.95565 -0.00032 0.00000 0.00048 0.00039 1.95604 D92 -1.19129 -0.00030 0.00000 -0.00212 -0.00221 -1.19349 D93 -0.00298 -0.00012 0.00000 0.00138 0.00138 -0.00160 D94 3.13327 -0.00009 0.00000 -0.00122 -0.00122 3.13205 D95 -2.62924 0.00045 0.00000 -0.04751 -0.04743 -2.67667 D96 0.50700 0.00048 0.00000 -0.05011 -0.05003 0.45697 D97 0.00485 0.00020 0.00000 -0.00224 -0.00225 0.00260 D98 -3.13252 0.00018 0.00000 -0.00018 -0.00019 -3.13270 D99 -0.00485 -0.00020 0.00000 0.00224 0.00225 -0.00260 D100 3.13252 -0.00018 0.00000 0.00018 0.00019 3.13270 Item Value Threshold Converged? Maximum Force 0.007944 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.058543 0.001800 NO RMS Displacement 0.013766 0.001200 NO Predicted change in Energy= 7.696113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305554 1.303809 1.358066 2 6 0 1.437221 0.831933 0.698796 3 1 0 0.199283 1.156116 2.445318 4 1 0 2.242317 0.327100 1.254060 5 6 0 1.437221 0.831933 -0.698796 6 6 0 0.305554 1.303809 -1.358066 7 1 0 2.242317 0.327100 -1.254060 8 1 0 0.199283 1.156116 -2.445318 9 6 0 -0.494471 2.411558 0.761551 10 1 0 -0.053074 3.380766 1.127952 11 1 0 -1.548169 2.377723 1.146335 12 6 0 -0.494471 2.411558 -0.761551 13 1 0 -0.053074 3.380766 -1.127952 14 1 0 -1.548169 2.377723 -1.146335 15 6 0 -1.030443 -0.269681 0.703882 16 6 0 -1.030443 -0.269681 -0.703882 17 1 0 -1.804403 0.154940 1.348102 18 1 0 -1.804403 0.154940 -1.348102 19 6 0 -0.264558 -1.470741 -1.139599 20 6 0 -0.264558 -1.470741 1.139599 21 8 0 0.182712 -2.168185 0.000000 22 8 0 0.034061 -1.954415 2.219649 23 8 0 0.034061 -1.954415 -2.219649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392111 0.000000 3 H 1.102373 2.165162 0.000000 4 H 2.171596 1.100615 2.506063 0.000000 5 C 2.394580 1.397591 3.394560 2.171792 0.000000 6 C 2.716131 2.394580 3.807734 3.395322 1.392111 7 H 3.395322 2.171792 4.306582 2.508119 1.100615 8 H 3.807734 3.394560 4.890637 4.306582 2.165162 9 C 1.490965 2.496115 2.211900 3.475276 2.891239 10 H 2.120216 2.983573 2.597731 3.822251 3.471964 11 H 2.152769 3.391506 2.496652 4.310968 3.834910 12 C 2.521889 2.891239 3.513039 3.987187 2.496115 13 H 3.259240 3.471964 4.216754 4.501964 2.983573 14 H 3.295695 3.834910 4.176828 4.933025 3.391506 15 C 2.165345 2.702396 2.564707 3.371914 3.044737 16 C 2.917600 3.044737 3.669140 3.860135 2.702396 17 H 2.402482 3.374617 2.494192 4.051472 3.893101 18 H 3.618724 3.893101 4.405354 4.814231 3.374617 19 C 3.776438 3.402653 4.468462 3.904645 2.897009 20 C 2.840930 2.897009 2.969920 3.087030 3.402653 21 O 3.730171 3.326081 4.126843 3.470027 3.326081 22 O 3.381133 3.470675 3.123079 3.318744 4.271991 23 O 4.846625 4.271991 5.609333 4.706204 3.470675 6 7 8 9 10 6 C 0.000000 7 H 2.171596 0.000000 8 H 1.102373 2.506063 0.000000 9 C 2.521889 3.987187 3.513039 0.000000 10 H 3.259240 4.501964 4.216754 1.126252 0.000000 11 H 3.295695 4.933025 4.176828 1.122267 1.800484 12 C 1.490965 3.475276 2.211900 1.523102 2.168966 13 H 2.120216 3.822251 2.597731 2.168966 2.255903 14 H 2.152769 4.310968 2.496652 2.179784 2.900653 15 C 2.917600 3.860135 3.669140 2.734892 3.802742 16 C 2.165345 3.371914 2.564707 3.102226 4.199599 17 H 3.618724 4.814231 4.405354 2.674376 3.677169 18 H 2.402482 4.051472 2.494192 3.355426 4.427634 19 C 2.840930 3.087030 2.969920 4.328911 5.359443 20 C 3.776438 3.904645 4.468462 3.907432 4.856128 21 O 3.730171 3.470027 4.126843 4.691757 5.667339 22 O 4.846625 4.706204 5.609333 4.633262 5.446425 23 O 3.381133 3.318744 3.123079 5.313061 6.299061 11 12 13 14 15 11 H 0.000000 12 C 2.179784 0.000000 13 H 2.900653 1.126252 0.000000 14 H 2.292671 1.122267 1.800484 0.000000 15 C 2.733597 3.102226 4.199599 3.271100 0.000000 16 C 3.271100 2.734892 3.802742 2.733597 1.407765 17 H 2.246582 3.355426 4.427634 3.350916 1.092856 18 H 3.350916 2.674376 3.677169 2.246582 2.233821 19 C 4.656590 3.907432 4.856128 4.056893 2.329710 20 C 4.056893 4.328911 5.359443 4.656590 1.489622 21 O 4.997531 4.691757 5.667339 4.997531 2.360405 22 O 4.735280 5.313061 6.299061 5.709704 2.503806 23 O 5.709704 4.633262 5.446425 4.735280 3.538154 16 17 18 19 20 16 C 0.000000 17 H 2.233821 0.000000 18 H 1.092856 2.696204 0.000000 19 C 1.489622 3.347031 2.248874 0.000000 20 C 2.329710 2.248874 3.347031 2.279197 0.000000 21 O 2.360405 3.341095 3.341095 1.408958 1.408958 22 O 3.538154 2.930686 4.534112 3.407001 1.220501 23 O 2.503806 4.534112 2.930686 1.220501 3.407001 21 22 23 21 O 0.000000 22 O 2.234868 0.000000 23 O 2.234868 4.439298 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295850 1.308743 1.358066 2 6 0 1.432797 0.849737 0.698796 3 1 0 0.191261 1.159853 2.445318 4 1 0 2.243569 0.354071 1.254060 5 6 0 1.432797 0.849737 -0.698796 6 6 0 0.295850 1.308743 -1.358066 7 1 0 2.243569 0.354071 -1.254060 8 1 0 0.191261 1.159853 -2.445318 9 6 0 -0.516693 2.407343 0.761551 10 1 0 -0.086322 3.381497 1.127952 11 1 0 -1.569940 2.361555 1.146335 12 6 0 -0.516693 2.407343 -0.761551 13 1 0 -0.086322 3.381497 -1.127952 14 1 0 -1.569940 2.361555 -1.146335 15 6 0 -1.022209 -0.279805 0.703882 16 6 0 -1.022209 -0.279805 -0.703882 17 1 0 -1.800936 0.136007 1.348102 18 1 0 -1.800936 0.136007 -1.348102 19 6 0 -0.242745 -1.472097 -1.139599 20 6 0 -0.242745 -1.472097 1.139599 21 8 0 0.212409 -2.164422 0.000000 22 8 0 0.061342 -1.952352 2.219649 23 8 0 0.061342 -1.952352 -2.219649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590896 0.8548427 0.6486280 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3709531146 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 23 Cut=1.00D-07 Err=4.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.514834427441E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000298089 0.000441328 0.000009162 2 6 0.000533693 0.000079751 0.000089858 3 1 -0.000093936 -0.000044282 -0.000064702 4 1 -0.000047749 -0.000166514 -0.000002704 5 6 0.000533693 0.000079751 -0.000089858 6 6 -0.000298089 0.000441328 -0.000009162 7 1 -0.000047749 -0.000166514 0.000002704 8 1 -0.000093936 -0.000044282 0.000064702 9 6 0.000145080 -0.000367090 0.000016771 10 1 -0.000022176 -0.000031218 0.000088818 11 1 -0.000043277 -0.000208624 -0.000128272 12 6 0.000145080 -0.000367090 -0.000016771 13 1 -0.000022176 -0.000031218 -0.000088818 14 1 -0.000043277 -0.000208624 0.000128272 15 6 -0.000604932 -0.000527155 0.000180010 16 6 -0.000604932 -0.000527155 -0.000180010 17 1 0.000188051 0.000475629 0.000092846 18 1 0.000188051 0.000475629 -0.000092846 19 6 0.000316145 0.000395724 0.000133495 20 6 0.000316145 0.000395724 -0.000133495 21 8 0.000109634 0.000120080 0.000000000 22 8 -0.000127629 -0.000107590 0.000031075 23 8 -0.000127629 -0.000107590 -0.000031075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604932 RMS 0.000247779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445696 RMS 0.000092957 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05419 0.00067 0.00269 0.00729 0.00767 Eigenvalues --- 0.01034 0.01048 0.01183 0.01191 0.01517 Eigenvalues --- 0.01592 0.01699 0.01986 0.02032 0.02088 Eigenvalues --- 0.02375 0.02647 0.03076 0.03149 0.03353 Eigenvalues --- 0.03427 0.03579 0.03721 0.03828 0.04530 Eigenvalues --- 0.04535 0.05724 0.05838 0.05938 0.06242 Eigenvalues --- 0.06475 0.08621 0.10545 0.11059 0.11214 Eigenvalues --- 0.11753 0.13460 0.14877 0.16448 0.24062 Eigenvalues --- 0.28912 0.28936 0.29237 0.29502 0.32559 Eigenvalues --- 0.32757 0.33912 0.34557 0.35077 0.35483 Eigenvalues --- 0.35626 0.36202 0.37268 0.37311 0.38552 Eigenvalues --- 0.40744 0.41610 0.49504 0.59143 0.63290 Eigenvalues --- 0.68893 1.17731 1.18630 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D75 D96 1 0.51047 0.51047 0.15509 -0.15509 -0.14225 D87 D95 D86 D33 D3 1 0.14225 -0.13630 0.13630 -0.12895 0.12895 RFO step: Lambda0=1.053144244D-06 Lambda=-3.32747490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415249 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 ClnCor: largest displacement from symmetrization is 5.19D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 0.00045 0.00000 0.00151 0.00152 2.63223 R2 2.08318 -0.00005 0.00000 -0.00006 -0.00006 2.08313 R3 2.81752 -0.00029 0.00000 -0.00099 -0.00100 2.81652 R4 4.09191 0.00009 0.00000 -0.00627 -0.00627 4.08564 R5 2.07986 0.00004 0.00000 0.00004 0.00004 2.07991 R6 2.64106 0.00013 0.00000 -0.00045 -0.00045 2.64062 R7 2.63071 0.00045 0.00000 0.00151 0.00152 2.63223 R8 2.07986 0.00004 0.00000 0.00004 0.00004 2.07991 R9 2.08318 -0.00005 0.00000 -0.00006 -0.00006 2.08313 R10 2.81752 -0.00029 0.00000 -0.00099 -0.00100 2.81652 R11 4.09191 0.00009 0.00000 -0.00627 -0.00627 4.08564 R12 2.12831 -0.00001 0.00000 -0.00014 -0.00014 2.12816 R13 2.12078 -0.00002 0.00000 0.00009 0.00010 2.12087 R14 2.87825 -0.00004 0.00000 -0.00013 -0.00013 2.87811 R15 4.24542 -0.00029 0.00000 -0.01515 -0.01514 4.23028 R16 2.12831 -0.00001 0.00000 -0.00014 -0.00014 2.12816 R17 2.12078 -0.00002 0.00000 0.00009 0.00010 2.12087 R18 4.24542 -0.00029 0.00000 -0.01515 -0.01514 4.23028 R19 2.66029 0.00008 0.00000 0.00079 0.00080 2.66109 R20 2.06520 0.00000 0.00000 0.00031 0.00030 2.06550 R21 2.81498 -0.00019 0.00000 -0.00068 -0.00068 2.81430 R22 2.06520 0.00000 0.00000 0.00031 0.00030 2.06550 R23 2.81498 -0.00019 0.00000 -0.00068 -0.00068 2.81430 R24 2.66255 -0.00001 0.00000 0.00012 0.00011 2.66266 R25 2.30641 0.00004 0.00000 0.00014 0.00014 2.30655 R26 2.66255 -0.00001 0.00000 0.00012 0.00011 2.66266 R27 2.30641 0.00004 0.00000 0.00014 0.00014 2.30655 A1 2.09443 -0.00004 0.00000 -0.00049 -0.00049 2.09394 A2 2.09274 0.00002 0.00000 -0.00045 -0.00045 2.09229 A3 1.68320 0.00011 0.00000 0.00645 0.00645 1.68966 A4 2.02908 0.00003 0.00000 0.00038 0.00037 2.02945 A5 1.71240 -0.00007 0.00000 -0.00226 -0.00226 1.71014 A6 1.65887 -0.00008 0.00000 -0.00294 -0.00294 1.65593 A7 2.10738 0.00005 0.00000 -0.00011 -0.00011 2.10726 A8 2.06414 -0.00010 0.00000 -0.00103 -0.00104 2.06310 A9 2.09960 0.00004 0.00000 0.00055 0.00055 2.10016 A10 2.06414 -0.00010 0.00000 -0.00103 -0.00104 2.06310 A11 2.09960 0.00004 0.00000 0.00055 0.00055 2.10016 A12 2.10738 0.00005 0.00000 -0.00011 -0.00011 2.10726 A13 2.09443 -0.00004 0.00000 -0.00049 -0.00049 2.09394 A14 2.09274 0.00002 0.00000 -0.00045 -0.00045 2.09229 A15 1.68320 0.00011 0.00000 0.00645 0.00645 1.68966 A16 2.02908 0.00003 0.00000 0.00038 0.00037 2.02945 A17 1.71240 -0.00007 0.00000 -0.00226 -0.00226 1.71014 A18 1.65887 -0.00008 0.00000 -0.00294 -0.00294 1.65593 A19 1.87436 -0.00007 0.00000 0.00060 0.00060 1.87496 A20 1.92221 0.00008 0.00000 -0.00012 -0.00012 1.92208 A21 1.98241 0.00007 0.00000 -0.00056 -0.00056 1.98184 A22 1.85706 -0.00002 0.00000 0.00028 0.00028 1.85734 A23 1.90215 0.00005 0.00000 0.00136 0.00135 1.90351 A24 1.92076 -0.00011 0.00000 -0.00142 -0.00141 1.91935 A25 1.73930 0.00004 0.00000 0.00404 0.00405 1.74335 A26 1.98241 0.00007 0.00000 -0.00056 -0.00056 1.98184 A27 1.87436 -0.00007 0.00000 0.00060 0.00060 1.87496 A28 1.92221 0.00008 0.00000 -0.00012 -0.00012 1.92208 A29 1.90215 0.00005 0.00000 0.00136 0.00135 1.90351 A30 1.92076 -0.00011 0.00000 -0.00142 -0.00141 1.91935 A31 1.85706 -0.00002 0.00000 0.00028 0.00028 1.85734 A32 1.73930 0.00004 0.00000 0.00404 0.00405 1.74335 A33 1.87771 -0.00001 0.00000 -0.00010 -0.00011 1.87760 A34 1.54731 0.00002 0.00000 0.00389 0.00390 1.55121 A35 1.75210 -0.00015 0.00000 -0.00807 -0.00808 1.74402 A36 2.20121 -0.00003 0.00000 -0.00061 -0.00062 2.20060 A37 1.86764 0.00001 0.00000 -0.00002 -0.00003 1.86761 A38 2.10014 0.00009 0.00000 0.00242 0.00242 2.10257 A39 1.87771 -0.00001 0.00000 -0.00010 -0.00011 1.87760 A40 1.54731 0.00002 0.00000 0.00389 0.00390 1.55121 A41 1.75210 -0.00015 0.00000 -0.00807 -0.00808 1.74402 A42 2.20121 -0.00003 0.00000 -0.00061 -0.00062 2.20060 A43 1.86764 0.00001 0.00000 -0.00002 -0.00003 1.86761 A44 2.10014 0.00009 0.00000 0.00242 0.00242 2.10257 A45 1.82421 -0.00006 0.00000 -0.00301 -0.00301 1.82120 A46 1.82421 -0.00006 0.00000 -0.00301 -0.00301 1.82120 A47 1.90260 -0.00002 0.00000 -0.00002 -0.00001 1.90259 A48 2.35204 0.00002 0.00000 0.00010 0.00010 2.35213 A49 2.02852 0.00001 0.00000 -0.00009 -0.00010 2.02843 A50 1.90260 -0.00002 0.00000 -0.00002 -0.00001 1.90259 A51 2.35204 0.00002 0.00000 0.00010 0.00010 2.35213 A52 2.02852 0.00001 0.00000 -0.00009 -0.00010 2.02843 A53 1.88430 0.00002 0.00000 0.00006 0.00005 1.88435 D1 -0.02094 0.00005 0.00000 0.00157 0.00157 -0.01937 D2 2.95488 -0.00004 0.00000 -0.00242 -0.00242 2.95246 D3 2.72159 0.00009 0.00000 0.00002 0.00003 2.72162 D4 -0.58578 0.00000 0.00000 -0.00396 -0.00396 -0.58974 D5 -1.82297 0.00007 0.00000 0.00037 0.00037 -1.82261 D6 1.15284 -0.00003 0.00000 -0.00362 -0.00362 1.14922 D7 -1.54437 0.00000 0.00000 0.00217 0.00217 -1.54219 D8 2.72352 0.00002 0.00000 0.00157 0.00157 2.72509 D9 0.56013 0.00005 0.00000 0.00394 0.00394 0.56408 D10 1.21260 0.00002 0.00000 0.00050 0.00050 1.21310 D11 -0.80269 0.00004 0.00000 -0.00010 -0.00010 -0.80279 D12 -2.96608 0.00008 0.00000 0.00227 0.00227 -2.96381 D13 2.98633 -0.00009 0.00000 -0.00352 -0.00352 2.98281 D14 0.97104 -0.00007 0.00000 -0.00412 -0.00412 0.96692 D15 -1.19235 -0.00003 0.00000 -0.00175 -0.00175 -1.19410 D16 -1.00544 -0.00006 0.00000 0.00171 0.00172 -1.00372 D17 3.04950 -0.00004 0.00000 0.00090 0.00090 3.05040 D18 0.94442 -0.00012 0.00000 -0.00169 -0.00167 0.94275 D19 -3.12823 -0.00003 0.00000 0.00119 0.00119 -3.12704 D20 0.92670 -0.00001 0.00000 0.00038 0.00038 0.92709 D21 -1.17837 -0.00009 0.00000 -0.00221 -0.00219 -1.18057 D22 1.10480 -0.00004 0.00000 0.00181 0.00181 1.10660 D23 -1.12345 -0.00001 0.00000 0.00100 0.00099 -1.12246 D24 3.05466 -0.00010 0.00000 -0.00159 -0.00158 3.05307 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97658 0.00009 0.00000 0.00403 0.00403 -2.97254 D27 2.97658 -0.00009 0.00000 -0.00403 -0.00403 2.97254 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95488 0.00004 0.00000 0.00242 0.00242 -2.95246 D30 0.58578 0.00000 0.00000 0.00396 0.00396 0.58974 D31 -1.15284 0.00003 0.00000 0.00362 0.00362 -1.14922 D32 0.02094 -0.00005 0.00000 -0.00157 -0.00157 0.01937 D33 -2.72159 -0.00009 0.00000 -0.00002 -0.00003 -2.72162 D34 1.82297 -0.00007 0.00000 -0.00037 -0.00037 1.82261 D35 -0.56013 -0.00005 0.00000 -0.00394 -0.00394 -0.56408 D36 1.54437 0.00000 0.00000 -0.00217 -0.00217 1.54219 D37 -2.72352 -0.00002 0.00000 -0.00157 -0.00157 -2.72509 D38 2.96608 -0.00008 0.00000 -0.00227 -0.00227 2.96381 D39 -1.21260 -0.00002 0.00000 -0.00050 -0.00050 -1.21310 D40 0.80269 -0.00004 0.00000 0.00010 0.00010 0.80279 D41 1.19235 0.00003 0.00000 0.00175 0.00175 1.19410 D42 -2.98633 0.00009 0.00000 0.00352 0.00352 -2.98281 D43 -0.97104 0.00007 0.00000 0.00412 0.00412 -0.96692 D44 1.00544 0.00006 0.00000 -0.00171 -0.00172 1.00372 D45 -3.04950 0.00004 0.00000 -0.00090 -0.00090 -3.05040 D46 -0.94442 0.00012 0.00000 0.00169 0.00167 -0.94275 D47 3.12823 0.00003 0.00000 -0.00119 -0.00119 3.12704 D48 -0.92670 0.00001 0.00000 -0.00038 -0.00038 -0.92709 D49 1.17837 0.00009 0.00000 0.00221 0.00219 1.18057 D50 -1.10480 0.00004 0.00000 -0.00181 -0.00181 -1.10660 D51 1.12345 0.00001 0.00000 -0.00100 -0.00099 1.12246 D52 -3.05466 0.00010 0.00000 0.00159 0.00158 -3.05307 D53 -0.59299 0.00000 0.00000 0.00155 0.00156 -0.59144 D54 -2.61917 0.00006 0.00000 0.00075 0.00076 -2.61841 D55 1.60569 0.00007 0.00000 -0.00027 -0.00026 1.60543 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08876 0.00001 0.00000 -0.00134 -0.00135 -2.09011 D58 2.16417 0.00007 0.00000 -0.00167 -0.00167 2.16251 D59 2.08876 -0.00001 0.00000 0.00134 0.00135 2.09011 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03025 0.00006 0.00000 -0.00032 -0.00032 -2.03057 D62 -2.16417 -0.00007 0.00000 0.00167 0.00167 -2.16251 D63 2.03025 -0.00006 0.00000 0.00032 0.00032 2.03057 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.34730 -0.00010 0.00000 -0.00042 -0.00042 -0.34772 D66 0.59299 0.00000 0.00000 -0.00155 -0.00156 0.59144 D67 -1.60569 -0.00007 0.00000 0.00027 0.00026 -1.60543 D68 2.61917 -0.00006 0.00000 -0.00075 -0.00076 2.61841 D69 0.34730 0.00010 0.00000 0.00042 0.00042 0.34772 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77295 0.00000 0.00000 -0.00479 -0.00479 -1.77774 D72 1.86998 -0.00017 0.00000 -0.00917 -0.00917 1.86081 D73 1.77295 0.00000 0.00000 0.00479 0.00479 1.77774 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64025 -0.00016 0.00000 -0.00438 -0.00438 -2.64464 D76 -1.86998 0.00017 0.00000 0.00917 0.00917 -1.86081 D77 2.64025 0.00016 0.00000 0.00438 0.00438 2.64464 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67375 0.00002 0.00000 0.00105 0.00105 0.67480 D80 -1.26207 0.00002 0.00000 -0.00167 -0.00167 -1.26374 D81 2.44102 -0.00014 0.00000 -0.00580 -0.00580 2.43522 D82 -1.95604 0.00007 0.00000 0.00592 0.00591 -1.95013 D83 1.19349 0.00009 0.00000 0.00761 0.00760 1.20110 D84 0.00160 0.00000 0.00000 0.00253 0.00253 0.00413 D85 -3.13205 0.00003 0.00000 0.00422 0.00422 -3.12783 D86 2.67667 0.00011 0.00000 0.00562 0.00562 2.68230 D87 -0.45697 0.00014 0.00000 0.00731 0.00732 -0.44966 D88 -0.67375 -0.00002 0.00000 -0.00105 -0.00105 -0.67480 D89 1.26207 -0.00002 0.00000 0.00167 0.00167 1.26374 D90 -2.44102 0.00014 0.00000 0.00580 0.00580 -2.43522 D91 1.95604 -0.00007 0.00000 -0.00592 -0.00591 1.95013 D92 -1.19349 -0.00009 0.00000 -0.00761 -0.00760 -1.20110 D93 -0.00160 0.00000 0.00000 -0.00253 -0.00253 -0.00413 D94 3.13205 -0.00003 0.00000 -0.00422 -0.00422 3.12783 D95 -2.67667 -0.00011 0.00000 -0.00562 -0.00562 -2.68230 D96 0.45697 -0.00014 0.00000 -0.00731 -0.00732 0.44966 D97 0.00260 0.00000 0.00000 0.00411 0.00411 0.00671 D98 -3.13270 0.00002 0.00000 0.00545 0.00545 -3.12725 D99 -0.00260 0.00000 0.00000 -0.00411 -0.00411 -0.00671 D100 3.13270 -0.00002 0.00000 -0.00545 -0.00545 3.12725 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.022246 0.001800 NO RMS Displacement 0.004155 0.001200 NO Predicted change in Energy=-1.614329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305602 1.299441 1.357051 2 6 0 1.440063 0.830664 0.698677 3 1 0 0.198187 1.149575 2.443864 4 1 0 2.244498 0.325319 1.254480 5 6 0 1.440063 0.830664 -0.698677 6 6 0 0.305602 1.299441 -1.357051 7 1 0 2.244498 0.325319 -1.254480 8 1 0 0.198187 1.149575 -2.443864 9 6 0 -0.493824 2.407440 0.761516 10 1 0 -0.053518 3.376519 1.129333 11 1 0 -1.548071 2.372317 1.144827 12 6 0 -0.493824 2.407440 -0.761516 13 1 0 -0.053518 3.376519 -1.129333 14 1 0 -1.548071 2.372317 -1.144827 15 6 0 -1.035005 -0.266054 0.704094 16 6 0 -1.035005 -0.266054 -0.704094 17 1 0 -1.809668 0.158378 1.347864 18 1 0 -1.809668 0.158378 -1.347864 19 6 0 -0.263358 -1.463026 -1.139669 20 6 0 -0.263358 -1.463026 1.139669 21 8 0 0.190187 -2.156413 0.000000 22 8 0 0.034675 -1.947349 2.219674 23 8 0 0.034675 -1.947349 -2.219674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392914 0.000000 3 H 1.102343 2.165557 0.000000 4 H 2.172268 1.100639 2.506276 0.000000 5 C 2.394320 1.397354 3.394042 2.171937 0.000000 6 C 2.714101 2.394320 3.805384 3.395338 1.392914 7 H 3.395338 2.171937 4.306336 2.508959 1.100639 8 H 3.805384 3.394042 4.887728 4.306336 2.165557 9 C 1.490438 2.496015 2.211651 3.475147 2.891073 10 H 2.120159 2.982889 2.598196 3.821827 3.471856 11 H 2.152257 3.391857 2.496400 4.311126 3.834599 12 C 2.520926 2.891073 3.512202 3.987214 2.496015 13 H 3.259651 3.471856 4.217863 4.502584 2.982889 14 H 3.293412 3.834599 4.174113 4.932591 3.391857 15 C 2.162025 2.707172 2.559603 3.377541 3.049019 16 C 2.914845 3.049019 3.665298 3.865342 2.707172 17 H 2.403431 3.381444 2.493024 4.058676 3.898853 18 H 3.618419 3.898853 4.403539 4.820407 3.381444 19 C 3.766769 3.397377 4.458746 3.901213 2.890870 20 C 2.828815 2.890870 2.956287 3.082321 3.397377 21 O 3.714544 3.312547 4.111215 3.457298 3.312547 22 O 3.370336 3.464953 3.109330 3.313598 4.267229 23 O 4.838182 4.267229 5.600559 4.702986 3.464953 6 7 8 9 10 6 C 0.000000 7 H 2.172268 0.000000 8 H 1.102343 2.506276 0.000000 9 C 2.520926 3.987214 3.512202 0.000000 10 H 3.259651 4.502584 4.217863 1.126176 0.000000 11 H 3.293412 4.932591 4.174113 1.122318 1.800652 12 C 1.490438 3.475147 2.211651 1.523031 2.169860 13 H 2.120159 3.821827 2.598196 2.169860 2.258667 14 H 2.152257 4.311126 2.496400 2.178718 2.900674 15 C 2.914845 3.865342 3.665298 2.728323 3.796377 16 C 2.162025 3.377541 2.559603 3.096524 4.194414 17 H 3.618419 4.820407 4.403539 2.670867 3.672635 18 H 2.403431 4.058676 2.493024 3.352493 4.424590 19 C 2.828815 3.082321 2.956287 4.318348 5.349168 20 C 3.766769 3.901213 4.458746 3.895719 4.844103 21 O 3.714544 3.457298 4.111215 4.677236 5.652267 22 O 4.838182 4.702986 5.600559 4.622740 5.435088 23 O 3.370336 3.313598 3.109330 5.303865 6.290245 11 12 13 14 15 11 H 0.000000 12 C 2.178718 0.000000 13 H 2.900674 1.126176 0.000000 14 H 2.289653 1.122318 1.800652 0.000000 15 C 2.723690 3.096524 4.194414 3.262323 0.000000 16 C 3.262323 2.728323 3.796377 2.723690 1.408189 17 H 2.238568 3.352493 4.424590 3.344169 1.093017 18 H 3.344169 2.670867 3.672635 2.238568 2.234005 19 C 4.645349 3.895719 4.844103 4.044796 2.329730 20 C 4.044796 4.318348 5.349168 4.645349 1.489264 21 O 4.984132 4.677236 5.652267 4.984132 2.360148 22 O 4.724394 5.303865 6.290245 5.699514 2.503587 23 O 5.699514 4.622740 5.435088 4.724394 3.538274 16 17 18 19 20 16 C 0.000000 17 H 2.234005 0.000000 18 H 1.093017 2.695728 0.000000 19 C 1.489264 3.347812 2.250194 0.000000 20 C 2.329730 2.250194 3.347812 2.279337 0.000000 21 O 2.360148 3.342815 3.342815 1.409018 1.409018 22 O 3.538274 2.931849 4.534646 3.407136 1.220575 23 O 2.503587 4.534646 2.931849 1.220575 3.407136 21 22 23 21 O 0.000000 22 O 2.234915 0.000000 23 O 2.234915 4.439348 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296348 1.302033 1.357051 2 6 0 1.435689 0.845244 0.698677 3 1 0 0.190519 1.151043 2.443864 4 1 0 2.245407 0.348409 1.254480 5 6 0 1.435689 0.845244 -0.698677 6 6 0 0.296348 1.302033 -1.357051 7 1 0 2.245407 0.348409 -1.254480 8 1 0 0.190519 1.151043 -2.443864 9 6 0 -0.514717 2.401541 0.761516 10 1 0 -0.084654 3.375208 1.129333 11 1 0 -1.568535 2.355304 1.144827 12 6 0 -0.514717 2.401541 -0.761516 13 1 0 -0.084654 3.375208 -1.129333 14 1 0 -1.568535 2.355304 -1.144827 15 6 0 -1.027677 -0.277511 0.704094 16 6 0 -1.027677 -0.277511 -0.704094 17 1 0 -1.806773 0.138729 1.347864 18 1 0 -1.806773 0.138729 -1.347864 19 6 0 -0.243452 -1.466280 -1.139669 20 6 0 -0.243452 -1.466280 1.139669 21 8 0 0.217379 -2.154846 0.000000 22 8 0 0.059672 -1.947433 2.219674 23 8 0 0.059672 -1.947433 -2.219674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577142 0.8587100 0.6513394 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6596821471 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000330 Ang= 0.04 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=4.89D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515012594292E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000489524 -0.000069964 0.000156855 2 6 0.000312450 -0.000201407 -0.000428960 3 1 -0.000001988 0.000028103 0.000027673 4 1 0.000001474 -0.000001777 -0.000009885 5 6 0.000312450 -0.000201407 0.000428960 6 6 -0.000489524 -0.000069964 -0.000156855 7 1 0.000001474 -0.000001777 0.000009885 8 1 -0.000001988 0.000028103 -0.000027673 9 6 -0.000016799 0.000132664 -0.000031225 10 1 -0.000015580 0.000015475 -0.000007392 11 1 -0.000038843 -0.000097848 -0.000011355 12 6 -0.000016799 0.000132664 0.000031225 13 1 -0.000015580 0.000015475 0.000007392 14 1 -0.000038843 -0.000097848 0.000011355 15 6 0.000060415 0.000069348 0.000616703 16 6 0.000060415 0.000069348 -0.000616703 17 1 0.000172816 0.000172575 0.000040446 18 1 0.000172816 0.000172575 -0.000040446 19 6 0.000011674 -0.000067470 0.000035978 20 6 0.000011674 -0.000067470 -0.000035978 21 8 0.000073469 0.000073099 0.000000000 22 8 -0.000032829 -0.000016247 -0.000024253 23 8 -0.000032829 -0.000016247 0.000024253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616703 RMS 0.000177498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441101 RMS 0.000070707 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05500 0.00067 0.00269 0.00719 0.00766 Eigenvalues --- 0.00789 0.01048 0.01174 0.01183 0.01517 Eigenvalues --- 0.01638 0.01780 0.01986 0.02003 0.02184 Eigenvalues --- 0.02375 0.02647 0.03076 0.03144 0.03354 Eigenvalues --- 0.03428 0.03579 0.03711 0.03828 0.04530 Eigenvalues --- 0.04557 0.05566 0.05838 0.05932 0.06242 Eigenvalues --- 0.06539 0.08621 0.10546 0.11058 0.11215 Eigenvalues --- 0.11753 0.13458 0.14877 0.16447 0.24011 Eigenvalues --- 0.28913 0.28937 0.29236 0.29514 0.32558 Eigenvalues --- 0.32760 0.33911 0.34555 0.35077 0.35482 Eigenvalues --- 0.35621 0.36201 0.37271 0.37311 0.38553 Eigenvalues --- 0.40746 0.41453 0.49494 0.59137 0.63262 Eigenvalues --- 0.68675 1.17731 1.18630 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D75 D4 1 0.52077 0.52077 0.13978 -0.13978 0.13136 D30 D73 D71 D33 D3 1 -0.13136 -0.12763 0.12763 -0.12735 0.12735 RFO step: Lambda0=2.308360993D-06 Lambda=-7.90924669D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138970 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 0.00041 0.00000 0.00022 0.00022 2.63245 R2 2.08313 0.00002 0.00000 0.00003 0.00003 2.08316 R3 2.81652 0.00013 0.00000 0.00024 0.00024 2.81676 R4 4.08564 -0.00023 0.00000 0.00056 0.00056 4.08619 R5 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R6 2.64062 -0.00025 0.00000 -0.00012 -0.00012 2.64050 R7 2.63223 0.00041 0.00000 0.00022 0.00022 2.63245 R8 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R9 2.08313 0.00002 0.00000 0.00003 0.00003 2.08316 R10 2.81652 0.00013 0.00000 0.00024 0.00024 2.81676 R11 4.08564 -0.00023 0.00000 0.00056 0.00056 4.08619 R12 2.12816 0.00000 0.00000 -0.00011 -0.00011 2.12806 R13 2.12087 -0.00001 0.00000 0.00020 0.00020 2.12107 R14 2.87811 0.00007 0.00000 -0.00012 -0.00011 2.87800 R15 4.23028 -0.00007 0.00000 -0.01003 -0.01003 4.22025 R16 2.12816 0.00000 0.00000 -0.00011 -0.00011 2.12806 R17 2.12087 -0.00001 0.00000 0.00020 0.00020 2.12107 R18 4.23028 -0.00007 0.00000 -0.01003 -0.01003 4.22025 R19 2.66109 0.00044 0.00000 0.00056 0.00056 2.66165 R20 2.06550 -0.00004 0.00000 -0.00022 -0.00022 2.06528 R21 2.81430 0.00002 0.00000 -0.00008 -0.00008 2.81422 R22 2.06550 -0.00004 0.00000 -0.00022 -0.00022 2.06528 R23 2.81430 0.00002 0.00000 -0.00008 -0.00008 2.81422 R24 2.66266 0.00002 0.00000 -0.00017 -0.00017 2.66249 R25 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30655 R26 2.66266 0.00002 0.00000 -0.00017 -0.00017 2.66249 R27 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30655 A1 2.09394 0.00000 0.00000 0.00003 0.00003 2.09398 A2 2.09229 0.00000 0.00000 0.00048 0.00048 2.09277 A3 1.68966 -0.00004 0.00000 -0.00025 -0.00025 1.68941 A4 2.02945 0.00000 0.00000 -0.00023 -0.00023 2.02922 A5 1.71014 0.00000 0.00000 0.00011 0.00011 1.71025 A6 1.65593 0.00004 0.00000 -0.00057 -0.00057 1.65536 A7 2.10726 0.00000 0.00000 -0.00007 -0.00007 2.10720 A8 2.06310 0.00001 0.00000 0.00003 0.00003 2.06313 A9 2.10016 -0.00001 0.00000 0.00002 0.00002 2.10018 A10 2.06310 0.00001 0.00000 0.00003 0.00003 2.06313 A11 2.10016 -0.00001 0.00000 0.00002 0.00002 2.10018 A12 2.10726 0.00000 0.00000 -0.00007 -0.00007 2.10720 A13 2.09394 0.00000 0.00000 0.00003 0.00003 2.09398 A14 2.09229 0.00000 0.00000 0.00048 0.00048 2.09277 A15 1.68966 -0.00004 0.00000 -0.00025 -0.00025 1.68941 A16 2.02945 0.00000 0.00000 -0.00023 -0.00023 2.02922 A17 1.71014 0.00000 0.00000 0.00011 0.00011 1.71025 A18 1.65593 0.00004 0.00000 -0.00057 -0.00057 1.65536 A19 1.87496 0.00004 0.00000 0.00047 0.00047 1.87543 A20 1.92208 -0.00006 0.00000 -0.00080 -0.00080 1.92128 A21 1.98184 0.00000 0.00000 0.00003 0.00002 1.98187 A22 1.85734 0.00000 0.00000 0.00047 0.00047 1.85781 A23 1.90351 -0.00003 0.00000 0.00009 0.00009 1.90360 A24 1.91935 0.00005 0.00000 -0.00019 -0.00019 1.91915 A25 1.74335 -0.00003 0.00000 0.00097 0.00097 1.74432 A26 1.98184 0.00000 0.00000 0.00003 0.00002 1.98187 A27 1.87496 0.00004 0.00000 0.00047 0.00047 1.87543 A28 1.92208 -0.00006 0.00000 -0.00080 -0.00080 1.92128 A29 1.90351 -0.00003 0.00000 0.00009 0.00009 1.90360 A30 1.91935 0.00005 0.00000 -0.00019 -0.00019 1.91915 A31 1.85734 0.00000 0.00000 0.00047 0.00047 1.85781 A32 1.74335 -0.00003 0.00000 0.00097 0.00097 1.74432 A33 1.87760 -0.00001 0.00000 -0.00009 -0.00009 1.87751 A34 1.55121 -0.00004 0.00000 -0.00334 -0.00334 1.54787 A35 1.74402 0.00005 0.00000 0.00146 0.00146 1.74548 A36 2.20060 0.00002 0.00000 0.00081 0.00080 2.20140 A37 1.86761 -0.00005 0.00000 -0.00017 -0.00017 1.86745 A38 2.10257 0.00004 0.00000 0.00057 0.00057 2.10314 A39 1.87760 -0.00001 0.00000 -0.00009 -0.00009 1.87751 A40 1.55121 -0.00004 0.00000 -0.00334 -0.00334 1.54787 A41 1.74402 0.00005 0.00000 0.00146 0.00146 1.74548 A42 2.20060 0.00002 0.00000 0.00081 0.00080 2.20140 A43 1.86761 -0.00005 0.00000 -0.00017 -0.00017 1.86745 A44 2.10257 0.00004 0.00000 0.00057 0.00057 2.10314 A45 1.82120 0.00005 0.00000 0.00334 0.00334 1.82454 A46 1.82120 0.00005 0.00000 0.00334 0.00334 1.82454 A47 1.90259 0.00001 0.00000 0.00019 0.00019 1.90278 A48 2.35213 0.00001 0.00000 -0.00011 -0.00011 2.35202 A49 2.02843 -0.00001 0.00000 -0.00008 -0.00008 2.02835 A50 1.90259 0.00001 0.00000 0.00019 0.00019 1.90278 A51 2.35213 0.00001 0.00000 -0.00011 -0.00011 2.35202 A52 2.02843 -0.00001 0.00000 -0.00008 -0.00008 2.02835 A53 1.88435 0.00009 0.00000 -0.00007 -0.00007 1.88428 D1 -0.01937 0.00000 0.00000 0.00039 0.00039 -0.01898 D2 2.95246 0.00002 0.00000 0.00024 0.00024 2.95270 D3 2.72162 0.00000 0.00000 0.00112 0.00112 2.72273 D4 -0.58974 0.00002 0.00000 0.00097 0.00097 -0.58877 D5 -1.82261 0.00002 0.00000 0.00040 0.00040 -1.82220 D6 1.14922 0.00004 0.00000 0.00026 0.00026 1.14948 D7 -1.54219 -0.00002 0.00000 -0.00137 -0.00137 -1.54357 D8 2.72509 -0.00001 0.00000 -0.00177 -0.00177 2.72332 D9 0.56408 -0.00003 0.00000 -0.00092 -0.00092 0.56316 D10 1.21310 -0.00001 0.00000 -0.00062 -0.00062 1.21248 D11 -0.80279 0.00000 0.00000 -0.00102 -0.00101 -0.80381 D12 -2.96381 -0.00002 0.00000 -0.00016 -0.00016 -2.96398 D13 2.98281 0.00001 0.00000 -0.00083 -0.00083 2.98198 D14 0.96692 0.00002 0.00000 -0.00123 -0.00123 0.96569 D15 -1.19410 0.00000 0.00000 -0.00038 -0.00038 -1.19448 D16 -1.00372 -0.00001 0.00000 -0.00012 -0.00012 -1.00383 D17 3.05040 -0.00001 0.00000 0.00033 0.00033 3.05073 D18 0.94275 -0.00005 0.00000 0.00027 0.00027 0.94302 D19 -3.12704 0.00000 0.00000 -0.00012 -0.00011 -3.12715 D20 0.92709 0.00000 0.00000 0.00033 0.00033 0.92741 D21 -1.18057 -0.00004 0.00000 0.00027 0.00027 -1.18029 D22 1.10660 -0.00001 0.00000 0.00022 0.00022 1.10682 D23 -1.12246 -0.00001 0.00000 0.00066 0.00066 -1.12180 D24 3.05307 -0.00005 0.00000 0.00061 0.00061 3.05368 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97254 -0.00002 0.00000 0.00015 0.00015 -2.97239 D27 2.97254 0.00002 0.00000 -0.00015 -0.00015 2.97239 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95246 -0.00002 0.00000 -0.00024 -0.00024 -2.95270 D30 0.58974 -0.00002 0.00000 -0.00097 -0.00097 0.58877 D31 -1.14922 -0.00004 0.00000 -0.00026 -0.00026 -1.14948 D32 0.01937 0.00000 0.00000 -0.00039 -0.00039 0.01898 D33 -2.72162 0.00000 0.00000 -0.00112 -0.00112 -2.72273 D34 1.82261 -0.00002 0.00000 -0.00040 -0.00040 1.82220 D35 -0.56408 0.00003 0.00000 0.00092 0.00092 -0.56316 D36 1.54219 0.00002 0.00000 0.00137 0.00137 1.54357 D37 -2.72509 0.00001 0.00000 0.00177 0.00177 -2.72332 D38 2.96381 0.00002 0.00000 0.00016 0.00016 2.96398 D39 -1.21310 0.00001 0.00000 0.00062 0.00062 -1.21248 D40 0.80279 0.00000 0.00000 0.00102 0.00101 0.80381 D41 1.19410 0.00000 0.00000 0.00038 0.00038 1.19448 D42 -2.98281 -0.00001 0.00000 0.00083 0.00083 -2.98198 D43 -0.96692 -0.00002 0.00000 0.00123 0.00123 -0.96569 D44 1.00372 0.00001 0.00000 0.00012 0.00012 1.00383 D45 -3.05040 0.00001 0.00000 -0.00033 -0.00033 -3.05073 D46 -0.94275 0.00005 0.00000 -0.00027 -0.00027 -0.94302 D47 3.12704 0.00000 0.00000 0.00012 0.00011 3.12715 D48 -0.92709 0.00000 0.00000 -0.00033 -0.00033 -0.92741 D49 1.18057 0.00004 0.00000 -0.00027 -0.00027 1.18029 D50 -1.10660 0.00001 0.00000 -0.00022 -0.00022 -1.10682 D51 1.12246 0.00001 0.00000 -0.00066 -0.00066 1.12180 D52 -3.05307 0.00005 0.00000 -0.00061 -0.00061 -3.05368 D53 -0.59144 0.00003 0.00000 0.00107 0.00107 -0.59037 D54 -2.61841 0.00002 0.00000 0.00067 0.00066 -2.61774 D55 1.60543 0.00003 0.00000 0.00040 0.00039 1.60582 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09011 -0.00003 0.00000 -0.00068 -0.00068 -2.09079 D58 2.16251 -0.00004 0.00000 -0.00118 -0.00118 2.16132 D59 2.09011 0.00003 0.00000 0.00068 0.00068 2.09079 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03057 -0.00001 0.00000 -0.00051 -0.00051 -2.03108 D62 -2.16251 0.00004 0.00000 0.00118 0.00118 -2.16132 D63 2.03057 0.00001 0.00000 0.00051 0.00051 2.03108 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.34772 0.00000 0.00000 -0.00257 -0.00257 -0.35029 D66 0.59144 -0.00003 0.00000 -0.00107 -0.00107 0.59037 D67 -1.60543 -0.00003 0.00000 -0.00040 -0.00039 -1.60582 D68 2.61841 -0.00002 0.00000 -0.00067 -0.00066 2.61774 D69 0.34772 0.00000 0.00000 0.00257 0.00257 0.35029 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77774 0.00006 0.00000 0.00412 0.00412 -1.77362 D72 1.86081 0.00003 0.00000 0.00154 0.00153 1.86234 D73 1.77774 -0.00006 0.00000 -0.00412 -0.00412 1.77362 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64464 -0.00003 0.00000 -0.00258 -0.00258 -2.64722 D76 -1.86081 -0.00003 0.00000 -0.00154 -0.00153 -1.86234 D77 2.64464 0.00003 0.00000 0.00258 0.00258 2.64722 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67480 0.00004 0.00000 0.00162 0.00162 0.67642 D80 -1.26374 0.00009 0.00000 0.00411 0.00411 -1.25963 D81 2.43522 0.00008 0.00000 0.00138 0.00138 2.43660 D82 -1.95013 0.00003 0.00000 0.00146 0.00146 -1.94868 D83 1.20110 0.00002 0.00000 0.00195 0.00195 1.20304 D84 0.00413 0.00001 0.00000 0.00189 0.00189 0.00602 D85 -3.12783 0.00001 0.00000 0.00238 0.00238 -3.12545 D86 2.68230 0.00003 0.00000 0.00440 0.00440 2.68670 D87 -0.44966 0.00002 0.00000 0.00489 0.00489 -0.44477 D88 -0.67480 -0.00004 0.00000 -0.00162 -0.00162 -0.67642 D89 1.26374 -0.00009 0.00000 -0.00411 -0.00411 1.25963 D90 -2.43522 -0.00008 0.00000 -0.00138 -0.00138 -2.43660 D91 1.95013 -0.00003 0.00000 -0.00146 -0.00146 1.94868 D92 -1.20110 -0.00002 0.00000 -0.00195 -0.00195 -1.20304 D93 -0.00413 -0.00001 0.00000 -0.00189 -0.00189 -0.00602 D94 3.12783 -0.00001 0.00000 -0.00238 -0.00238 3.12545 D95 -2.68230 -0.00003 0.00000 -0.00440 -0.00440 -2.68670 D96 0.44966 -0.00002 0.00000 -0.00489 -0.00489 0.44477 D97 0.00671 0.00002 0.00000 0.00308 0.00308 0.00979 D98 -3.12725 0.00002 0.00000 0.00347 0.00347 -3.12379 D99 -0.00671 -0.00002 0.00000 -0.00308 -0.00308 -0.00979 D100 3.12725 -0.00002 0.00000 -0.00347 -0.00347 3.12379 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005762 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.800042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306275 1.300097 1.357105 2 6 0 1.440759 0.831148 0.698645 3 1 0 0.198938 1.150449 2.443973 4 1 0 2.245039 0.325591 1.254460 5 6 0 1.440759 0.831148 -0.698645 6 6 0 0.306275 1.300097 -1.357105 7 1 0 2.245039 0.325591 -1.254460 8 1 0 0.198938 1.150449 -2.443973 9 6 0 -0.494248 2.407430 0.761485 10 1 0 -0.055540 3.377138 1.129381 11 1 0 -1.548591 2.370068 1.144629 12 6 0 -0.494248 2.407430 -0.761485 13 1 0 -0.055540 3.377138 -1.129381 14 1 0 -1.548591 2.370068 -1.144629 15 6 0 -1.034184 -0.265971 0.704242 16 6 0 -1.034184 -0.265971 -0.704242 17 1 0 -1.806659 0.161171 1.348650 18 1 0 -1.806659 0.161171 -1.348650 19 6 0 -0.264077 -1.463972 -1.139568 20 6 0 -0.264077 -1.463972 1.139568 21 8 0 0.190670 -2.156556 0.000000 22 8 0 0.031626 -1.949855 2.219510 23 8 0 0.031626 -1.949855 -2.219510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393031 0.000000 3 H 1.102360 2.165697 0.000000 4 H 2.172326 1.100629 2.506364 0.000000 5 C 2.394384 1.397291 3.394131 2.171883 0.000000 6 C 2.714211 2.394384 3.805537 3.395400 1.393031 7 H 3.395400 2.171883 4.306428 2.508920 1.100629 8 H 3.805537 3.394131 4.887946 4.306428 2.165697 9 C 1.490566 2.496571 2.211622 3.475740 2.891522 10 H 2.120582 2.984377 2.598280 3.823643 3.473133 11 H 2.151863 3.391665 2.495921 4.310867 3.834338 12 C 2.521002 2.891522 3.512189 3.987704 2.496571 13 H 3.260003 3.473133 4.218028 4.504142 2.984377 14 H 3.293029 3.834338 4.173655 4.932255 3.391665 15 C 2.162321 2.707221 2.559981 3.377276 3.049116 16 C 2.915228 3.049116 3.665800 3.865199 2.707221 17 H 2.400357 3.378920 2.490145 4.056126 3.896923 18 H 3.617009 3.896923 4.402849 4.818659 3.378920 19 C 3.768124 3.398981 4.459972 3.902508 2.892828 20 C 2.830672 2.892828 2.958218 3.084055 3.398981 21 O 3.715313 3.313187 4.112099 3.457623 3.313187 22 O 3.373627 3.468813 3.112918 3.317856 4.270277 23 O 4.840433 4.270277 5.602495 4.705881 3.468813 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102360 2.506364 0.000000 9 C 2.521002 3.987704 3.512189 0.000000 10 H 3.260003 4.504142 4.218028 1.126119 0.000000 11 H 3.293029 4.932255 4.173655 1.122424 1.801006 12 C 1.490566 3.475740 2.211622 1.522971 2.169832 13 H 2.120582 3.823643 2.598280 2.169832 2.258761 14 H 2.151863 4.310867 2.495921 2.178602 2.900778 15 C 2.915228 3.865199 3.665800 2.727982 3.796147 16 C 2.162321 3.377276 2.559981 3.096282 4.194301 17 H 3.617009 4.818659 4.402849 2.666996 3.668370 18 H 2.400357 4.056126 2.490145 3.349743 4.421481 19 C 2.830672 3.084055 2.958218 4.319113 5.350510 20 C 3.768124 3.902508 4.459972 3.896624 4.845610 21 O 3.715313 3.457623 4.112099 4.677493 5.653131 22 O 4.840433 4.705881 5.602495 4.624750 5.438091 23 O 3.373627 3.317856 3.112918 5.305545 6.292814 11 12 13 14 15 11 H 0.000000 12 C 2.178602 0.000000 13 H 2.900778 1.126119 0.000000 14 H 2.289258 1.122424 1.801006 0.000000 15 C 2.721628 3.096282 4.194301 3.260619 0.000000 16 C 3.260619 2.727982 3.796147 2.721628 1.408483 17 H 2.233260 3.349743 4.421481 3.340998 1.092900 18 H 3.340998 2.666996 3.668370 2.233260 2.234621 19 C 4.644071 3.896624 4.845610 4.043497 2.329787 20 C 4.043497 4.319113 5.350510 4.644071 1.489222 21 O 4.982522 4.677493 5.653131 4.982522 2.360198 22 O 4.723789 5.305545 6.292814 5.698793 2.503488 23 O 5.698793 4.624750 5.438091 4.723789 3.538324 16 17 18 19 20 16 C 0.000000 17 H 2.234621 0.000000 18 H 1.092900 2.697301 0.000000 19 C 1.489222 3.348415 2.250415 0.000000 20 C 2.329787 2.250415 3.348415 2.279136 0.000000 21 O 2.360198 3.343657 3.343657 1.408929 1.408929 22 O 3.538324 2.931573 4.535139 3.406893 1.220572 23 O 2.503488 4.535139 2.931573 1.220572 3.406893 21 22 23 21 O 0.000000 22 O 2.234780 0.000000 23 O 2.234780 4.439019 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296676 1.303201 1.357105 2 6 0 1.436266 0.846801 0.698645 3 1 0 0.190997 1.152377 2.443973 4 1 0 2.246077 0.350151 1.254460 5 6 0 1.436266 0.846801 -0.698645 6 6 0 0.296676 1.303201 -1.357105 7 1 0 2.246077 0.350151 -1.254460 8 1 0 0.190997 1.152377 -2.443973 9 6 0 -0.516019 2.401632 0.761485 10 1 0 -0.088040 3.376122 1.129381 11 1 0 -1.569885 2.352636 1.144629 12 6 0 -0.516019 2.401632 -0.761485 13 1 0 -0.088040 3.376122 -1.129381 14 1 0 -1.569885 2.352636 -1.144629 15 6 0 -1.026418 -0.277566 0.704242 16 6 0 -1.026418 -0.277566 -0.704242 17 1 0 -1.803560 0.141025 1.348650 18 1 0 -1.803560 0.141025 -1.348650 19 6 0 -0.243136 -1.466995 -1.139568 20 6 0 -0.243136 -1.466995 1.139568 21 8 0 0.219226 -2.154518 0.000000 22 8 0 0.057911 -1.949584 2.219510 23 8 0 0.057911 -1.949584 -2.219510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577407 0.8580551 0.6509856 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6193909573 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000123 Ang= -0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=2.61D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515044676821E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000156000 -0.000001417 0.000048863 2 6 0.000053347 -0.000079408 -0.000147472 3 1 0.000015029 0.000027546 0.000009560 4 1 0.000004862 0.000004931 -0.000005147 5 6 0.000053347 -0.000079408 0.000147472 6 6 -0.000156000 -0.000001417 -0.000048863 7 1 0.000004862 0.000004931 0.000005147 8 1 0.000015029 0.000027546 -0.000009560 9 6 -0.000001244 -0.000022742 0.000016824 10 1 -0.000010767 -0.000000404 0.000014091 11 1 0.000002325 -0.000001730 -0.000019894 12 6 -0.000001244 -0.000022742 -0.000016824 13 1 -0.000010767 -0.000000404 -0.000014091 14 1 0.000002325 -0.000001730 0.000019894 15 6 0.000052902 0.000022382 0.000069154 16 6 0.000052902 0.000022382 -0.000069154 17 1 0.000019085 0.000055306 0.000030381 18 1 0.000019085 0.000055306 -0.000030381 19 6 0.000026064 0.000002894 -0.000051035 20 6 0.000026064 0.000002894 0.000051035 21 8 -0.000012543 -0.000024518 0.000000000 22 8 0.000000669 0.000004900 0.000007862 23 8 0.000000669 0.000004900 -0.000007862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156000 RMS 0.000047084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102359 RMS 0.000020651 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05558 0.00067 0.00269 0.00623 0.00767 Eigenvalues --- 0.00870 0.01048 0.01183 0.01212 0.01517 Eigenvalues --- 0.01607 0.01769 0.01984 0.01987 0.02195 Eigenvalues --- 0.02375 0.02647 0.03076 0.03126 0.03354 Eigenvalues --- 0.03428 0.03579 0.03698 0.03828 0.04530 Eigenvalues --- 0.04553 0.05287 0.05838 0.05920 0.06243 Eigenvalues --- 0.06492 0.08625 0.10547 0.11055 0.11215 Eigenvalues --- 0.11754 0.13459 0.14877 0.16445 0.23968 Eigenvalues --- 0.28914 0.28937 0.29237 0.29509 0.32559 Eigenvalues --- 0.32756 0.33911 0.34553 0.35076 0.35485 Eigenvalues --- 0.35614 0.36201 0.37262 0.37313 0.38554 Eigenvalues --- 0.40707 0.41222 0.49468 0.59138 0.63221 Eigenvalues --- 0.68386 1.17731 1.18630 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D75 D4 1 0.52722 0.52722 0.13315 -0.13315 0.13121 D30 D33 D3 D9 D35 1 -0.13121 -0.12742 0.12742 -0.12459 0.12459 RFO step: Lambda0=2.293020119D-07 Lambda=-8.90732745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046213 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00010 0.00000 0.00005 0.00005 2.63250 R2 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R3 2.81676 0.00000 0.00000 -0.00008 -0.00008 2.81668 R4 4.08619 -0.00009 0.00000 -0.00002 -0.00002 4.08617 R5 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.64050 -0.00009 0.00000 -0.00012 -0.00012 2.64038 R7 2.63245 0.00010 0.00000 0.00005 0.00005 2.63250 R8 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81676 0.00000 0.00000 -0.00008 -0.00008 2.81668 R11 4.08619 -0.00009 0.00000 -0.00002 -0.00002 4.08617 R12 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R13 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R14 2.87800 0.00003 0.00000 0.00000 0.00000 2.87800 R15 4.22025 -0.00002 0.00000 -0.00285 -0.00285 4.21740 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R18 4.22025 -0.00002 0.00000 -0.00285 -0.00285 4.21740 R19 2.66165 0.00009 0.00000 0.00004 0.00004 2.66169 R20 2.06528 0.00002 0.00000 0.00007 0.00007 2.06535 R21 2.81422 0.00002 0.00000 -0.00001 -0.00001 2.81421 R22 2.06528 0.00002 0.00000 0.00007 0.00007 2.06535 R23 2.81422 0.00002 0.00000 -0.00001 -0.00001 2.81421 R24 2.66249 0.00004 0.00000 0.00007 0.00007 2.66256 R25 2.30655 0.00001 0.00000 0.00000 0.00000 2.30654 R26 2.66249 0.00004 0.00000 0.00007 0.00007 2.66256 R27 2.30655 0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.09398 0.00000 0.00000 -0.00010 -0.00010 2.09388 A2 2.09277 0.00000 0.00000 0.00026 0.00026 2.09303 A3 1.68941 -0.00003 0.00000 -0.00069 -0.00069 1.68871 A4 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A5 1.71025 0.00001 0.00000 0.00094 0.00094 1.71119 A6 1.65536 0.00002 0.00000 -0.00027 -0.00027 1.65509 A7 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A8 2.06313 0.00001 0.00000 0.00013 0.00013 2.06326 A9 2.10018 -0.00001 0.00000 -0.00003 -0.00003 2.10015 A10 2.06313 0.00001 0.00000 0.00013 0.00013 2.06326 A11 2.10018 -0.00001 0.00000 -0.00003 -0.00003 2.10015 A12 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A13 2.09398 0.00000 0.00000 -0.00010 -0.00010 2.09388 A14 2.09277 0.00000 0.00000 0.00026 0.00026 2.09303 A15 1.68941 -0.00003 0.00000 -0.00069 -0.00069 1.68871 A16 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A17 1.71025 0.00001 0.00000 0.00094 0.00094 1.71119 A18 1.65536 0.00002 0.00000 -0.00027 -0.00027 1.65509 A19 1.87543 0.00000 0.00000 0.00005 0.00005 1.87548 A20 1.92128 0.00000 0.00000 -0.00002 -0.00002 1.92126 A21 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A22 1.85781 -0.00001 0.00000 -0.00007 -0.00007 1.85774 A23 1.90360 0.00000 0.00000 0.00020 0.00020 1.90380 A24 1.91915 0.00000 0.00000 -0.00028 -0.00028 1.91887 A25 1.74432 -0.00002 0.00000 0.00016 0.00016 1.74448 A26 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A27 1.87543 0.00000 0.00000 0.00005 0.00005 1.87548 A28 1.92128 0.00000 0.00000 -0.00002 -0.00002 1.92126 A29 1.90360 0.00000 0.00000 0.00020 0.00020 1.90380 A30 1.91915 0.00000 0.00000 -0.00028 -0.00028 1.91887 A31 1.85781 -0.00001 0.00000 -0.00007 -0.00007 1.85774 A32 1.74432 -0.00002 0.00000 0.00016 0.00016 1.74448 A33 1.87751 0.00000 0.00000 0.00007 0.00007 1.87758 A34 1.54787 -0.00001 0.00000 -0.00090 -0.00090 1.54697 A35 1.74548 0.00000 0.00000 0.00002 0.00002 1.74550 A36 2.20140 0.00000 0.00000 0.00019 0.00019 2.20159 A37 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A38 2.10314 0.00000 0.00000 0.00022 0.00022 2.10336 A39 1.87751 0.00000 0.00000 0.00007 0.00007 1.87758 A40 1.54787 -0.00001 0.00000 -0.00090 -0.00090 1.54697 A41 1.74548 0.00000 0.00000 0.00002 0.00002 1.74550 A42 2.20140 0.00000 0.00000 0.00019 0.00019 2.20159 A43 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A44 2.10314 0.00000 0.00000 0.00022 0.00022 2.10336 A45 1.82454 0.00000 0.00000 0.00079 0.00079 1.82533 A46 1.82454 0.00000 0.00000 0.00079 0.00079 1.82533 A47 1.90278 -0.00002 0.00000 -0.00006 -0.00006 1.90272 A48 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A49 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A50 1.90278 -0.00002 0.00000 -0.00006 -0.00006 1.90272 A51 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A52 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A53 1.88428 0.00003 0.00000 0.00006 0.00006 1.88434 D1 -0.01898 0.00000 0.00000 0.00053 0.00053 -0.01845 D2 2.95270 0.00001 0.00000 0.00097 0.00097 2.95367 D3 2.72273 0.00000 0.00000 0.00055 0.00055 2.72328 D4 -0.58877 0.00002 0.00000 0.00099 0.00099 -0.58778 D5 -1.82220 0.00000 0.00000 -0.00013 -0.00013 -1.82233 D6 1.14948 0.00002 0.00000 0.00032 0.00032 1.14979 D7 -1.54357 -0.00002 0.00000 -0.00131 -0.00131 -1.54488 D8 2.72332 -0.00001 0.00000 -0.00124 -0.00124 2.72208 D9 0.56316 -0.00002 0.00000 -0.00095 -0.00095 0.56221 D10 1.21248 -0.00001 0.00000 -0.00128 -0.00128 1.21120 D11 -0.80381 -0.00001 0.00000 -0.00122 -0.00122 -0.80503 D12 -2.96398 -0.00001 0.00000 -0.00092 -0.00092 -2.96490 D13 2.98198 0.00001 0.00000 -0.00039 -0.00039 2.98159 D14 0.96569 0.00002 0.00000 -0.00032 -0.00032 0.96536 D15 -1.19448 0.00001 0.00000 -0.00003 -0.00003 -1.19451 D16 -1.00383 -0.00001 0.00000 -0.00014 -0.00014 -1.00398 D17 3.05073 0.00000 0.00000 -0.00002 -0.00002 3.05071 D18 0.94302 0.00000 0.00000 -0.00008 -0.00008 0.94294 D19 -3.12715 -0.00001 0.00000 -0.00009 -0.00009 -3.12724 D20 0.92741 0.00000 0.00000 0.00003 0.00003 0.92745 D21 -1.18029 0.00000 0.00000 -0.00003 -0.00003 -1.18032 D22 1.10682 -0.00001 0.00000 -0.00004 -0.00004 1.10678 D23 -1.12180 0.00000 0.00000 0.00008 0.00008 -1.12171 D24 3.05368 -0.00001 0.00000 0.00002 0.00002 3.05370 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97239 -0.00002 0.00000 -0.00044 -0.00044 -2.97283 D27 2.97239 0.00002 0.00000 0.00044 0.00044 2.97283 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95270 -0.00001 0.00000 -0.00097 -0.00097 -2.95367 D30 0.58877 -0.00002 0.00000 -0.00099 -0.00099 0.58778 D31 -1.14948 -0.00002 0.00000 -0.00032 -0.00032 -1.14979 D32 0.01898 0.00000 0.00000 -0.00053 -0.00053 0.01845 D33 -2.72273 0.00000 0.00000 -0.00055 -0.00055 -2.72328 D34 1.82220 0.00000 0.00000 0.00013 0.00013 1.82233 D35 -0.56316 0.00002 0.00000 0.00095 0.00095 -0.56221 D36 1.54357 0.00002 0.00000 0.00131 0.00131 1.54488 D37 -2.72332 0.00001 0.00000 0.00124 0.00124 -2.72208 D38 2.96398 0.00001 0.00000 0.00092 0.00092 2.96490 D39 -1.21248 0.00001 0.00000 0.00128 0.00128 -1.21120 D40 0.80381 0.00001 0.00000 0.00122 0.00122 0.80503 D41 1.19448 -0.00001 0.00000 0.00003 0.00003 1.19451 D42 -2.98198 -0.00001 0.00000 0.00039 0.00039 -2.98159 D43 -0.96569 -0.00002 0.00000 0.00032 0.00032 -0.96536 D44 1.00383 0.00001 0.00000 0.00014 0.00014 1.00398 D45 -3.05073 0.00000 0.00000 0.00002 0.00002 -3.05071 D46 -0.94302 0.00000 0.00000 0.00008 0.00008 -0.94294 D47 3.12715 0.00001 0.00000 0.00009 0.00009 3.12724 D48 -0.92741 0.00000 0.00000 -0.00003 -0.00003 -0.92745 D49 1.18029 0.00000 0.00000 0.00003 0.00003 1.18032 D50 -1.10682 0.00001 0.00000 0.00004 0.00004 -1.10678 D51 1.12180 0.00000 0.00000 -0.00008 -0.00008 1.12171 D52 -3.05368 0.00001 0.00000 -0.00002 -0.00002 -3.05370 D53 -0.59037 0.00001 0.00000 0.00036 0.00036 -0.59001 D54 -2.61774 0.00001 0.00000 0.00035 0.00035 -2.61740 D55 1.60582 0.00002 0.00000 0.00030 0.00030 1.60612 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09079 0.00000 0.00000 -0.00028 -0.00028 -2.09107 D58 2.16132 0.00000 0.00000 -0.00015 -0.00015 2.16117 D59 2.09079 0.00000 0.00000 0.00028 0.00028 2.09107 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03108 0.00001 0.00000 0.00013 0.00013 -2.03095 D62 -2.16132 0.00000 0.00000 0.00015 0.00015 -2.16117 D63 2.03108 -0.00001 0.00000 -0.00013 -0.00013 2.03095 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.35029 0.00000 0.00000 -0.00093 -0.00093 -0.35121 D66 0.59037 -0.00001 0.00000 -0.00036 -0.00036 0.59001 D67 -1.60582 -0.00002 0.00000 -0.00030 -0.00030 -1.60612 D68 2.61774 -0.00001 0.00000 -0.00035 -0.00035 2.61740 D69 0.35029 0.00000 0.00000 0.00093 0.00093 0.35121 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77362 0.00001 0.00000 0.00104 0.00104 -1.77258 D72 1.86234 0.00000 0.00000 0.00006 0.00006 1.86241 D73 1.77362 -0.00001 0.00000 -0.00104 -0.00104 1.77258 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64722 -0.00001 0.00000 -0.00098 -0.00098 -2.64820 D76 -1.86234 0.00000 0.00000 -0.00006 -0.00006 -1.86241 D77 2.64722 0.00001 0.00000 0.00098 0.00098 2.64820 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67642 0.00001 0.00000 0.00060 0.00060 0.67702 D80 -1.25963 0.00001 0.00000 0.00116 0.00116 -1.25847 D81 2.43660 0.00000 0.00000 0.00011 0.00011 2.43670 D82 -1.94868 -0.00001 0.00000 -0.00031 -0.00031 -1.94899 D83 1.20304 0.00000 0.00000 -0.00022 -0.00022 1.20282 D84 0.00602 -0.00001 0.00000 -0.00022 -0.00022 0.00580 D85 -3.12545 0.00000 0.00000 -0.00013 -0.00013 -3.12558 D86 2.68670 0.00000 0.00000 0.00069 0.00069 2.68738 D87 -0.44477 0.00001 0.00000 0.00077 0.00077 -0.44400 D88 -0.67642 -0.00001 0.00000 -0.00060 -0.00060 -0.67702 D89 1.25963 -0.00001 0.00000 -0.00116 -0.00116 1.25847 D90 -2.43660 0.00000 0.00000 -0.00011 -0.00011 -2.43670 D91 1.94868 0.00001 0.00000 0.00031 0.00031 1.94899 D92 -1.20304 0.00000 0.00000 0.00022 0.00022 -1.20282 D93 -0.00602 0.00001 0.00000 0.00022 0.00022 -0.00580 D94 3.12545 0.00000 0.00000 0.00013 0.00013 3.12558 D95 -2.68670 0.00000 0.00000 -0.00069 -0.00069 -2.68738 D96 0.44477 -0.00001 0.00000 -0.00077 -0.00077 0.44400 D97 0.00979 -0.00001 0.00000 -0.00036 -0.00036 0.00944 D98 -3.12379 -0.00001 0.00000 -0.00029 -0.00029 -3.12407 D99 -0.00979 0.00001 0.00000 0.00036 0.00036 -0.00944 D100 3.12379 0.00001 0.00000 0.00029 0.00029 3.12407 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-3.307157D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4906 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1623 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3973 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.393 -DE/DX = 0.0001 ! ! R8 R(5,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(6,12) 1.4906 -DE/DX = 0.0 ! ! R11 R(6,16) 2.1623 -DE/DX = -0.0001 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,17) 2.2333 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(14,18) 2.2333 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4085 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.0929 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4089 -DE/DX = 0.0 ! ! R25 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4089 -DE/DX = 0.0 ! ! R27 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.976 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9066 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.7959 -DE/DX = 0.0 ! ! A4 A(3,1,9) 116.2656 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.9902 -DE/DX = 0.0 ! ! A6 A(9,1,15) 94.8452 -DE/DX = 0.0 ! ! A7 A(1,2,4) 120.7335 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.2085 -DE/DX = 0.0 ! ! A9 A(4,2,5) 120.3312 -DE/DX = 0.0 ! ! A10 A(2,5,6) 118.2085 -DE/DX = 0.0 ! ! A11 A(2,5,7) 120.3312 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7335 -DE/DX = 0.0 ! ! A13 A(5,6,8) 119.976 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.9066 -DE/DX = 0.0 ! ! A15 A(5,6,16) 96.7959 -DE/DX = 0.0 ! ! A16 A(8,6,12) 116.2656 -DE/DX = 0.0 ! ! A17 A(8,6,16) 97.9902 -DE/DX = 0.0 ! ! A18 A(12,6,16) 94.8452 -DE/DX = 0.0 ! ! A19 A(1,9,10) 107.4541 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.0813 -DE/DX = 0.0 ! ! A21 A(1,9,12) 113.5527 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4448 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0682 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9594 -DE/DX = 0.0 ! ! A25 A(9,11,17) 99.9423 -DE/DX = 0.0 ! ! A26 A(6,12,9) 113.5527 -DE/DX = 0.0 ! ! A27 A(6,12,13) 107.4541 -DE/DX = 0.0 ! ! A28 A(6,12,14) 110.0813 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.0682 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9594 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4448 -DE/DX = 0.0 ! ! A32 A(12,14,18) 99.9423 -DE/DX = 0.0 ! ! A33 A(1,15,16) 107.5734 -DE/DX = 0.0 ! ! A34 A(1,15,17) 88.6864 -DE/DX = 0.0 ! ! A35 A(1,15,20) 100.0084 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1309 -DE/DX = 0.0 ! ! A37 A(16,15,20) 106.9968 -DE/DX = 0.0 ! ! A38 A(17,15,20) 120.5009 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.5734 -DE/DX = 0.0 ! ! A40 A(6,16,18) 88.6864 -DE/DX = 0.0 ! ! A41 A(6,16,19) 100.0084 -DE/DX = 0.0 ! ! A42 A(15,16,18) 126.1309 -DE/DX = 0.0 ! ! A43 A(15,16,19) 106.9968 -DE/DX = 0.0 ! ! A44 A(18,16,19) 120.5009 -DE/DX = 0.0 ! ! A45 A(11,17,15) 104.5383 -DE/DX = 0.0 ! ! A46 A(14,18,16) 104.5383 -DE/DX = 0.0 ! ! A47 A(16,19,21) 109.021 -DE/DX = 0.0 ! ! A48 A(16,19,23) 134.761 -DE/DX = 0.0 ! ! A49 A(21,19,23) 116.2158 -DE/DX = 0.0 ! ! A50 A(15,20,21) 109.021 -DE/DX = 0.0 ! ! A51 A(15,20,22) 134.761 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2158 -DE/DX = 0.0 ! ! A53 A(19,21,20) 107.9613 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.0874 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.1773 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 156.0011 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -33.7342 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) -104.4045 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) 65.8602 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -88.4399 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.0349 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.2666 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 69.4703 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -46.0549 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -169.8233 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 170.8549 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 55.3297 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -68.4387 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -57.5155 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 174.7939 -DE/DX = 0.0 ! ! D18 D(2,1,15,20) 54.0311 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) -179.1725 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) 53.1369 -DE/DX = 0.0 ! ! D21 D(3,1,15,20) -67.6259 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 63.4163 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -64.2742 -DE/DX = 0.0 ! ! D24 D(9,1,15,20) 174.963 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -170.3054 -DE/DX = 0.0 ! ! D27 D(4,2,5,6) 170.3054 -DE/DX = 0.0 ! ! D28 D(4,2,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,5,6,8) -169.1773 -DE/DX = 0.0 ! ! D30 D(2,5,6,12) 33.7342 -DE/DX = 0.0 ! ! D31 D(2,5,6,16) -65.8602 -DE/DX = 0.0 ! ! D32 D(7,5,6,8) 1.0874 -DE/DX = 0.0 ! ! D33 D(7,5,6,12) -156.0011 -DE/DX = 0.0 ! ! D34 D(7,5,6,16) 104.4045 -DE/DX = 0.0 ! ! D35 D(5,6,12,9) -32.2666 -DE/DX = 0.0 ! ! D36 D(5,6,12,13) 88.4399 -DE/DX = 0.0 ! ! D37 D(5,6,12,14) -156.0349 -DE/DX = 0.0 ! ! D38 D(8,6,12,9) 169.8233 -DE/DX = 0.0 ! ! D39 D(8,6,12,13) -69.4703 -DE/DX = 0.0 ! ! D40 D(8,6,12,14) 46.0549 -DE/DX = 0.0 ! ! D41 D(16,6,12,9) 68.4387 -DE/DX = 0.0 ! ! D42 D(16,6,12,13) -170.8549 -DE/DX = 0.0 ! ! D43 D(16,6,12,14) -55.3297 -DE/DX = 0.0 ! ! D44 D(5,6,16,15) 57.5155 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) -174.7939 -DE/DX = 0.0 ! ! D46 D(5,6,16,19) -54.0311 -DE/DX = 0.0 ! ! D47 D(8,6,16,15) 179.1725 -DE/DX = 0.0 ! ! D48 D(8,6,16,18) -53.1369 -DE/DX = 0.0 ! ! D49 D(8,6,16,19) 67.6259 -DE/DX = 0.0 ! ! D50 D(12,6,16,15) -63.4163 -DE/DX = 0.0 ! ! D51 D(12,6,16,18) 64.2742 -DE/DX = 0.0 ! ! D52 D(12,6,16,19) -174.963 -DE/DX = 0.0 ! ! D53 D(1,9,11,17) -33.8254 -DE/DX = 0.0 ! ! D54 D(10,9,11,17) -149.9857 -DE/DX = 0.0 ! ! D55 D(12,9,11,17) 92.0067 -DE/DX = 0.0 ! ! D56 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -119.7932 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 123.8347 -DE/DX = 0.0 ! ! D59 D(10,9,12,6) 119.7932 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.3721 -DE/DX = 0.0 ! ! D62 D(11,9,12,6) -123.8347 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.3721 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D65 D(9,11,17,15) -20.0699 -DE/DX = 0.0 ! ! D66 D(6,12,14,18) 33.8254 -DE/DX = 0.0 ! ! D67 D(9,12,14,18) -92.0067 -DE/DX = 0.0 ! ! D68 D(13,12,14,18) 149.9857 -DE/DX = 0.0 ! ! D69 D(12,14,18,16) 20.0699 -DE/DX = 0.0 ! ! D70 D(1,15,16,6) 0.0 -DE/DX = 0.0 ! ! D71 D(1,15,16,18) -101.621 -DE/DX = 0.0 ! ! D72 D(1,15,16,19) 106.7045 -DE/DX = 0.0 ! ! D73 D(17,15,16,6) 101.621 -DE/DX = 0.0 ! ! D74 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D75 D(17,15,16,19) -151.6746 -DE/DX = 0.0 ! ! D76 D(20,15,16,6) -106.7045 -DE/DX = 0.0 ! ! D77 D(20,15,16,18) 151.6746 -DE/DX = 0.0 ! ! D78 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D79 D(1,15,17,11) 38.756 -DE/DX = 0.0 ! ! D80 D(16,15,17,11) -72.1712 -DE/DX = 0.0 ! ! D81 D(20,15,17,11) 139.6067 -DE/DX = 0.0 ! ! D82 D(1,15,20,21) -111.6509 -DE/DX = 0.0 ! ! D83 D(1,15,20,22) 68.9293 -DE/DX = 0.0 ! ! D84 D(16,15,20,21) 0.345 -DE/DX = 0.0 ! ! D85 D(16,15,20,22) -179.0748 -DE/DX = 0.0 ! ! D86 D(17,15,20,21) 153.9363 -DE/DX = 0.0 ! ! D87 D(17,15,20,22) -25.4835 -DE/DX = 0.0 ! ! D88 D(6,16,18,14) -38.756 -DE/DX = 0.0 ! ! D89 D(15,16,18,14) 72.1712 -DE/DX = 0.0 ! ! D90 D(19,16,18,14) -139.6067 -DE/DX = 0.0 ! ! D91 D(6,16,19,21) 111.6509 -DE/DX = 0.0 ! ! D92 D(6,16,19,23) -68.9293 -DE/DX = 0.0 ! ! D93 D(15,16,19,21) -0.345 -DE/DX = 0.0 ! ! D94 D(15,16,19,23) 179.0748 -DE/DX = 0.0 ! ! D95 D(18,16,19,21) -153.9363 -DE/DX = 0.0 ! ! D96 D(18,16,19,23) 25.4835 -DE/DX = 0.0 ! ! D97 D(16,19,21,20) 0.5611 -DE/DX = 0.0 ! ! D98 D(23,19,21,20) -178.9798 -DE/DX = 0.0 ! ! D99 D(15,20,21,19) -0.5611 -DE/DX = 0.0 ! ! D100 D(22,20,21,19) 178.9798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306275 1.300097 1.357105 2 6 0 1.440759 0.831148 0.698645 3 1 0 0.198938 1.150449 2.443973 4 1 0 2.245039 0.325591 1.254460 5 6 0 1.440759 0.831148 -0.698645 6 6 0 0.306275 1.300097 -1.357105 7 1 0 2.245039 0.325591 -1.254460 8 1 0 0.198938 1.150449 -2.443973 9 6 0 -0.494248 2.407430 0.761485 10 1 0 -0.055540 3.377138 1.129381 11 1 0 -1.548591 2.370068 1.144629 12 6 0 -0.494248 2.407430 -0.761485 13 1 0 -0.055540 3.377138 -1.129381 14 1 0 -1.548591 2.370068 -1.144629 15 6 0 -1.034184 -0.265971 0.704242 16 6 0 -1.034184 -0.265971 -0.704242 17 1 0 -1.806659 0.161171 1.348650 18 1 0 -1.806659 0.161171 -1.348650 19 6 0 -0.264077 -1.463972 -1.139568 20 6 0 -0.264077 -1.463972 1.139568 21 8 0 0.190670 -2.156556 0.000000 22 8 0 0.031626 -1.949855 2.219510 23 8 0 0.031626 -1.949855 -2.219510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393031 0.000000 3 H 1.102360 2.165697 0.000000 4 H 2.172326 1.100629 2.506364 0.000000 5 C 2.394384 1.397291 3.394131 2.171883 0.000000 6 C 2.714211 2.394384 3.805537 3.395400 1.393031 7 H 3.395400 2.171883 4.306428 2.508920 1.100629 8 H 3.805537 3.394131 4.887946 4.306428 2.165697 9 C 1.490566 2.496571 2.211622 3.475740 2.891522 10 H 2.120582 2.984377 2.598280 3.823643 3.473133 11 H 2.151863 3.391665 2.495921 4.310867 3.834338 12 C 2.521002 2.891522 3.512189 3.987704 2.496571 13 H 3.260003 3.473133 4.218028 4.504142 2.984377 14 H 3.293029 3.834338 4.173655 4.932255 3.391665 15 C 2.162321 2.707221 2.559981 3.377276 3.049116 16 C 2.915228 3.049116 3.665800 3.865199 2.707221 17 H 2.400357 3.378920 2.490145 4.056126 3.896923 18 H 3.617009 3.896923 4.402849 4.818659 3.378920 19 C 3.768124 3.398981 4.459972 3.902508 2.892828 20 C 2.830672 2.892828 2.958218 3.084055 3.398981 21 O 3.715313 3.313187 4.112099 3.457623 3.313187 22 O 3.373627 3.468813 3.112918 3.317856 4.270277 23 O 4.840433 4.270277 5.602495 4.705881 3.468813 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102360 2.506364 0.000000 9 C 2.521002 3.987704 3.512189 0.000000 10 H 3.260003 4.504142 4.218028 1.126119 0.000000 11 H 3.293029 4.932255 4.173655 1.122424 1.801006 12 C 1.490566 3.475740 2.211622 1.522971 2.169832 13 H 2.120582 3.823643 2.598280 2.169832 2.258761 14 H 2.151863 4.310867 2.495921 2.178602 2.900778 15 C 2.915228 3.865199 3.665800 2.727982 3.796147 16 C 2.162321 3.377276 2.559981 3.096282 4.194301 17 H 3.617009 4.818659 4.402849 2.666996 3.668370 18 H 2.400357 4.056126 2.490145 3.349743 4.421481 19 C 2.830672 3.084055 2.958218 4.319113 5.350510 20 C 3.768124 3.902508 4.459972 3.896624 4.845610 21 O 3.715313 3.457623 4.112099 4.677493 5.653131 22 O 4.840433 4.705881 5.602495 4.624750 5.438091 23 O 3.373627 3.317856 3.112918 5.305545 6.292814 11 12 13 14 15 11 H 0.000000 12 C 2.178602 0.000000 13 H 2.900778 1.126119 0.000000 14 H 2.289258 1.122424 1.801006 0.000000 15 C 2.721628 3.096282 4.194301 3.260619 0.000000 16 C 3.260619 2.727982 3.796147 2.721628 1.408483 17 H 2.233260 3.349743 4.421481 3.340998 1.092900 18 H 3.340998 2.666996 3.668370 2.233260 2.234621 19 C 4.644071 3.896624 4.845610 4.043497 2.329787 20 C 4.043497 4.319113 5.350510 4.644071 1.489222 21 O 4.982522 4.677493 5.653131 4.982522 2.360198 22 O 4.723789 5.305545 6.292814 5.698793 2.503488 23 O 5.698793 4.624750 5.438091 4.723789 3.538324 16 17 18 19 20 16 C 0.000000 17 H 2.234621 0.000000 18 H 1.092900 2.697301 0.000000 19 C 1.489222 3.348415 2.250415 0.000000 20 C 2.329787 2.250415 3.348415 2.279136 0.000000 21 O 2.360198 3.343657 3.343657 1.408929 1.408929 22 O 3.538324 2.931573 4.535139 3.406893 1.220572 23 O 2.503488 4.535139 2.931573 1.220572 3.406893 21 22 23 21 O 0.000000 22 O 2.234780 0.000000 23 O 2.234780 4.439019 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296676 1.303201 1.357105 2 6 0 1.436266 0.846801 0.698645 3 1 0 0.190997 1.152377 2.443973 4 1 0 2.246077 0.350151 1.254460 5 6 0 1.436266 0.846801 -0.698645 6 6 0 0.296676 1.303201 -1.357105 7 1 0 2.246077 0.350151 -1.254460 8 1 0 0.190997 1.152377 -2.443973 9 6 0 -0.516019 2.401632 0.761485 10 1 0 -0.088040 3.376122 1.129381 11 1 0 -1.569885 2.352636 1.144629 12 6 0 -0.516019 2.401632 -0.761485 13 1 0 -0.088040 3.376122 -1.129381 14 1 0 -1.569885 2.352636 -1.144629 15 6 0 -1.026418 -0.277566 0.704242 16 6 0 -1.026418 -0.277566 -0.704242 17 1 0 -1.803560 0.141025 1.348650 18 1 0 -1.803560 0.141025 -1.348650 19 6 0 -0.243136 -1.466995 -1.139568 20 6 0 -0.243136 -1.466995 1.139568 21 8 0 0.219226 -2.154518 0.000000 22 8 0 0.057911 -1.949584 2.219510 23 8 0 0.057911 -1.949584 -2.219510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577407 0.8580551 0.6509856 ********************************************************************** 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 -- -1.55278 -1.45887 -1.44114 -1.36647 -1.22991 Alpha occ. eigenvalues -- -1.19316 -1.18300 -0.97000 -0.89291 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68080 -0.66068 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60029 -0.58562 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54055 -0.52974 -0.52505 Alpha occ. eigenvalues -- -0.48005 -0.47290 -0.45831 -0.45296 -0.44563 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03572 -0.02012 0.02870 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09393 0.10661 0.11414 0.11632 Alpha virt. eigenvalues -- 0.11755 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14324 0.14627 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18341 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150306 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861271 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083424 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861271 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140023 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.900633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909877 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206878 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206878 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826776 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.678932 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678932 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258635 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265278 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265278 Mulliken charges: 1 1 C -0.083424 2 C -0.150306 3 H 0.138729 4 H 0.152716 5 C -0.150306 6 C -0.083424 7 H 0.152716 8 H 0.138729 9 C -0.140023 10 H 0.099367 11 H 0.090123 12 C -0.140023 13 H 0.099367 14 H 0.090123 15 C -0.206878 16 C -0.206878 17 H 0.173224 18 H 0.173224 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265278 23 O -0.265278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.002410 5 C 0.002410 6 C 0.055305 9 C 0.049466 12 C 0.049466 15 C -0.033653 16 C -0.033653 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265278 23 O -0.265278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9287 Y= 5.8553 Z= 0.0000 Tot= 6.1648 N-N= 4.686193909573D+02 E-N=-8.394421896688D+02 KE=-4.711706993642D+01 Symmetry A' KE=-2.849534208219D+01 Symmetry A" KE=-1.862172785422D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|STH13|08-Dec-2015 |0||# opt=(calcfc,ts) freq am1 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.3062754291,1.3000970117,1.3571054264| C,1.440759145,0.831148337,0.6986452651|H,0.1989379626,1.1504487787,2.4 439731575|H,2.2450389326,0.32559099,1.2544598226|C,1.440759145,0.83114 83382,-0.6986452636|C,0.3062754291,1.3000970141,-1.3571054241|H,2.2450 389326,0.3255909922,-1.254459822|H,0.1989379626,1.1504487831,-2.443973 1555|C,-0.4942475625,2.4074303494,0.7614853606|H,-0.0555397544,3.37713 79205,1.1293806468|H,-1.5485907331,2.3700680635,1.1446290155|C,-0.4942 475625,2.4074303507,-0.7614853563|H,-0.0555397544,3.3771379225,-1.1293 806408|H,-1.5485907331,2.3700680656,-1.1446290112|C,-1.0341844592,-0.2 659709905,0.7042416011|C,-1.0341844592,-0.2659709892,-0.7042416016|H,- 1.8066588432,0.1611713644,1.3486502513|H,-1.8066588432,0.1611713668,-1 .348650251|C,-0.2640768075,-1.4639721727,-1.1395678806|C,-0.2640768075 ,-1.4639721747,1.139567878|O,0.1906695579,-2.1565561679,-0.0000000019| O,0.0316259405,-1.9498546807,2.2195095418|O,0.0316259405,-1.9498546767 ,-2.2195095453||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0515045|RMSD =5.999e-009|RMSF=4.708e-005|Dipole=-0.7333289,2.311883,0.|PG=CS [SG(O1 ),X(C10H10O2)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:37:32 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3062754291,1.3000970117,1.3571054264 C,0,1.440759145,0.831148337,0.6986452651 H,0,0.1989379626,1.1504487787,2.4439731575 H,0,2.2450389326,0.32559099,1.2544598226 C,0,1.440759145,0.8311483382,-0.6986452636 C,0,0.3062754291,1.3000970141,-1.3571054241 H,0,2.2450389326,0.3255909922,-1.254459822 H,0,0.1989379626,1.1504487831,-2.4439731555 C,0,-0.4942475625,2.4074303494,0.7614853606 H,0,-0.0555397544,3.3771379205,1.1293806468 H,0,-1.5485907331,2.3700680635,1.1446290155 C,0,-0.4942475625,2.4074303507,-0.7614853563 H,0,-0.0555397544,3.3771379225,-1.1293806408 H,0,-1.5485907331,2.3700680656,-1.1446290112 C,0,-1.0341844592,-0.2659709905,0.7042416011 C,0,-1.0341844592,-0.2659709892,-0.7042416016 H,0,-1.8066588432,0.1611713644,1.3486502513 H,0,-1.8066588432,0.1611713668,-1.348650251 C,0,-0.2640768075,-1.4639721727,-1.1395678806 C,0,-0.2640768075,-1.4639721747,1.139567878 O,0,0.1906695579,-2.1565561679,-0.0000000019 O,0,0.0316259405,-1.9498546807,2.2195095418 O,0,0.0316259405,-1.9498546767,-2.2195095453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.4906 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2333 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2333 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4089 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.976 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.9066 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.7959 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 116.2656 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.9902 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 94.8452 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 120.7335 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.2085 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 120.3312 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.2085 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 120.3312 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7335 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 119.976 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 119.9066 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 96.7959 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 116.2656 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.9902 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 94.8452 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.4541 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.0813 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.5527 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4448 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0682 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9594 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 99.9423 calculate D2E/DX2 analytically ! ! A26 A(6,12,9) 113.5527 calculate D2E/DX2 analytically ! ! A27 A(6,12,13) 107.4541 calculate D2E/DX2 analytically ! ! A28 A(6,12,14) 110.0813 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.0682 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.9594 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4448 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 99.9423 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 107.5734 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 88.6864 calculate D2E/DX2 analytically ! ! A35 A(1,15,20) 100.0084 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1309 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 106.9968 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 120.5009 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.5734 calculate D2E/DX2 analytically ! ! A40 A(6,16,18) 88.6864 calculate D2E/DX2 analytically ! ! A41 A(6,16,19) 100.0084 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 126.1309 calculate D2E/DX2 analytically ! ! A43 A(15,16,19) 106.9968 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 120.5009 calculate D2E/DX2 analytically ! ! A45 A(11,17,15) 104.5383 calculate D2E/DX2 analytically ! ! A46 A(14,18,16) 104.5383 calculate D2E/DX2 analytically ! ! A47 A(16,19,21) 109.021 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 134.761 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2158 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 109.021 calculate D2E/DX2 analytically ! ! A51 A(15,20,22) 134.761 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.2158 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 107.9613 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.0874 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.1773 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 156.0011 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -33.7342 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -104.4045 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 65.8602 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -88.4399 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.0349 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 32.2666 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 69.4703 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -46.0549 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -169.8233 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 170.8549 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 55.3297 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -68.4387 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -57.5155 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 174.7939 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) 54.0311 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) -179.1725 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) 53.1369 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) -67.6259 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 63.4163 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -64.2742 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) 174.963 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -170.3054 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 170.3054 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -169.1773 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 33.7342 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -65.8602 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 1.0874 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -156.0011 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 104.4045 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -32.2666 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 88.4399 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -156.0349 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 169.8233 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -69.4703 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 46.0549 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 68.4387 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -170.8549 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -55.3297 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 57.5155 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -174.7939 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) -54.0311 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) 179.1725 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) -53.1369 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) 67.6259 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -63.4163 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 64.2742 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) -174.963 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,17) -33.8254 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) -149.9857 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) 92.0067 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -119.7932 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 123.8347 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,6) 119.7932 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.3721 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,6) -123.8347 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.3721 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,15) -20.0699 calculate D2E/DX2 analytically ! ! D66 D(6,12,14,18) 33.8254 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,18) -92.0067 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,18) 149.9857 calculate D2E/DX2 analytically ! ! D69 D(12,14,18,16) 20.0699 calculate D2E/DX2 analytically ! ! D70 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,16,18) -101.621 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,19) 106.7045 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,6) 101.621 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,19) -151.6746 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,6) -106.7045 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,18) 151.6746 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D79 D(1,15,17,11) 38.756 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,11) -72.1712 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,11) 139.6067 calculate D2E/DX2 analytically ! ! D82 D(1,15,20,21) -111.6509 calculate D2E/DX2 analytically ! ! D83 D(1,15,20,22) 68.9293 calculate D2E/DX2 analytically ! ! D84 D(16,15,20,21) 0.345 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,22) -179.0748 calculate D2E/DX2 analytically ! ! D86 D(17,15,20,21) 153.9363 calculate D2E/DX2 analytically ! ! D87 D(17,15,20,22) -25.4835 calculate D2E/DX2 analytically ! ! D88 D(6,16,18,14) -38.756 calculate D2E/DX2 analytically ! ! D89 D(15,16,18,14) 72.1712 calculate D2E/DX2 analytically ! ! D90 D(19,16,18,14) -139.6067 calculate D2E/DX2 analytically ! ! D91 D(6,16,19,21) 111.6509 calculate D2E/DX2 analytically ! ! D92 D(6,16,19,23) -68.9293 calculate D2E/DX2 analytically ! ! D93 D(15,16,19,21) -0.345 calculate D2E/DX2 analytically ! ! D94 D(15,16,19,23) 179.0748 calculate D2E/DX2 analytically ! ! D95 D(18,16,19,21) -153.9363 calculate D2E/DX2 analytically ! ! D96 D(18,16,19,23) 25.4835 calculate D2E/DX2 analytically ! ! D97 D(16,19,21,20) 0.5611 calculate D2E/DX2 analytically ! ! D98 D(23,19,21,20) -178.9798 calculate D2E/DX2 analytically ! ! D99 D(15,20,21,19) -0.5611 calculate D2E/DX2 analytically ! ! D100 D(22,20,21,19) 178.9798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306275 1.300097 1.357105 2 6 0 1.440759 0.831148 0.698645 3 1 0 0.198938 1.150449 2.443973 4 1 0 2.245039 0.325591 1.254460 5 6 0 1.440759 0.831148 -0.698645 6 6 0 0.306275 1.300097 -1.357105 7 1 0 2.245039 0.325591 -1.254460 8 1 0 0.198938 1.150449 -2.443973 9 6 0 -0.494248 2.407430 0.761485 10 1 0 -0.055540 3.377138 1.129381 11 1 0 -1.548591 2.370068 1.144629 12 6 0 -0.494248 2.407430 -0.761485 13 1 0 -0.055540 3.377138 -1.129381 14 1 0 -1.548591 2.370068 -1.144629 15 6 0 -1.034184 -0.265971 0.704242 16 6 0 -1.034184 -0.265971 -0.704242 17 1 0 -1.806659 0.161171 1.348650 18 1 0 -1.806659 0.161171 -1.348650 19 6 0 -0.264077 -1.463972 -1.139568 20 6 0 -0.264077 -1.463972 1.139568 21 8 0 0.190670 -2.156556 0.000000 22 8 0 0.031626 -1.949855 2.219510 23 8 0 0.031626 -1.949855 -2.219510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393031 0.000000 3 H 1.102360 2.165697 0.000000 4 H 2.172326 1.100629 2.506364 0.000000 5 C 2.394384 1.397291 3.394131 2.171883 0.000000 6 C 2.714211 2.394384 3.805537 3.395400 1.393031 7 H 3.395400 2.171883 4.306428 2.508920 1.100629 8 H 3.805537 3.394131 4.887946 4.306428 2.165697 9 C 1.490566 2.496571 2.211622 3.475740 2.891522 10 H 2.120582 2.984377 2.598280 3.823643 3.473133 11 H 2.151863 3.391665 2.495921 4.310867 3.834338 12 C 2.521002 2.891522 3.512189 3.987704 2.496571 13 H 3.260003 3.473133 4.218028 4.504142 2.984377 14 H 3.293029 3.834338 4.173655 4.932255 3.391665 15 C 2.162321 2.707221 2.559981 3.377276 3.049116 16 C 2.915228 3.049116 3.665800 3.865199 2.707221 17 H 2.400357 3.378920 2.490145 4.056126 3.896923 18 H 3.617009 3.896923 4.402849 4.818659 3.378920 19 C 3.768124 3.398981 4.459972 3.902508 2.892828 20 C 2.830672 2.892828 2.958218 3.084055 3.398981 21 O 3.715313 3.313187 4.112099 3.457623 3.313187 22 O 3.373627 3.468813 3.112918 3.317856 4.270277 23 O 4.840433 4.270277 5.602495 4.705881 3.468813 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102360 2.506364 0.000000 9 C 2.521002 3.987704 3.512189 0.000000 10 H 3.260003 4.504142 4.218028 1.126119 0.000000 11 H 3.293029 4.932255 4.173655 1.122424 1.801006 12 C 1.490566 3.475740 2.211622 1.522971 2.169832 13 H 2.120582 3.823643 2.598280 2.169832 2.258761 14 H 2.151863 4.310867 2.495921 2.178602 2.900778 15 C 2.915228 3.865199 3.665800 2.727982 3.796147 16 C 2.162321 3.377276 2.559981 3.096282 4.194301 17 H 3.617009 4.818659 4.402849 2.666996 3.668370 18 H 2.400357 4.056126 2.490145 3.349743 4.421481 19 C 2.830672 3.084055 2.958218 4.319113 5.350510 20 C 3.768124 3.902508 4.459972 3.896624 4.845610 21 O 3.715313 3.457623 4.112099 4.677493 5.653131 22 O 4.840433 4.705881 5.602495 4.624750 5.438091 23 O 3.373627 3.317856 3.112918 5.305545 6.292814 11 12 13 14 15 11 H 0.000000 12 C 2.178602 0.000000 13 H 2.900778 1.126119 0.000000 14 H 2.289258 1.122424 1.801006 0.000000 15 C 2.721628 3.096282 4.194301 3.260619 0.000000 16 C 3.260619 2.727982 3.796147 2.721628 1.408483 17 H 2.233260 3.349743 4.421481 3.340998 1.092900 18 H 3.340998 2.666996 3.668370 2.233260 2.234621 19 C 4.644071 3.896624 4.845610 4.043497 2.329787 20 C 4.043497 4.319113 5.350510 4.644071 1.489222 21 O 4.982522 4.677493 5.653131 4.982522 2.360198 22 O 4.723789 5.305545 6.292814 5.698793 2.503488 23 O 5.698793 4.624750 5.438091 4.723789 3.538324 16 17 18 19 20 16 C 0.000000 17 H 2.234621 0.000000 18 H 1.092900 2.697301 0.000000 19 C 1.489222 3.348415 2.250415 0.000000 20 C 2.329787 2.250415 3.348415 2.279136 0.000000 21 O 2.360198 3.343657 3.343657 1.408929 1.408929 22 O 3.538324 2.931573 4.535139 3.406893 1.220572 23 O 2.503488 4.535139 2.931573 1.220572 3.406893 21 22 23 21 O 0.000000 22 O 2.234780 0.000000 23 O 2.234780 4.439019 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296676 1.303201 1.357105 2 6 0 1.436266 0.846801 0.698645 3 1 0 0.190997 1.152377 2.443973 4 1 0 2.246077 0.350151 1.254460 5 6 0 1.436266 0.846801 -0.698645 6 6 0 0.296676 1.303201 -1.357105 7 1 0 2.246077 0.350151 -1.254460 8 1 0 0.190997 1.152377 -2.443973 9 6 0 -0.516019 2.401632 0.761485 10 1 0 -0.088040 3.376122 1.129381 11 1 0 -1.569885 2.352636 1.144629 12 6 0 -0.516019 2.401632 -0.761485 13 1 0 -0.088040 3.376122 -1.129381 14 1 0 -1.569885 2.352636 -1.144629 15 6 0 -1.026418 -0.277566 0.704242 16 6 0 -1.026418 -0.277566 -0.704242 17 1 0 -1.803560 0.141025 1.348650 18 1 0 -1.803560 0.141025 -1.348650 19 6 0 -0.243136 -1.466995 -1.139568 20 6 0 -0.243136 -1.466995 1.139568 21 8 0 0.219226 -2.154518 0.000000 22 8 0 0.057911 -1.949584 2.219510 23 8 0 0.057911 -1.949584 -2.219510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577407 0.8580551 0.6509856 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6193909573 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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) = -0.515044676883E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=893627. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=2.59D-01 Max=4.15D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=4.17D-02 Max=2.93D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=7.87D-03 Max=8.29D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=1.88D-03 Max=2.89D-02 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=4.71D-04 Max=4.62D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=7.26D-05 Max=6.31D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=1.33D-05 Max=1.60D-04 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=2.71D-06 Max=2.58D-05 NDo= 39 LinEq1: Iter= 8 NonCon= 27 RMS=3.70D-07 Max=2.46D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 6 RMS=5.93D-08 Max=7.52D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 NDo= 39 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.53D-09 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55278 -1.45887 -1.44114 -1.36647 -1.22991 Alpha occ. eigenvalues -- -1.19316 -1.18300 -0.97000 -0.89291 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68080 -0.66068 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60029 -0.58562 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54055 -0.52974 -0.52505 Alpha occ. eigenvalues -- -0.48005 -0.47290 -0.45831 -0.45296 -0.44563 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03572 -0.02012 0.02870 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09393 0.10661 0.11414 0.11632 Alpha virt. eigenvalues -- 0.11755 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14324 0.14627 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18341 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150306 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861271 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083424 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861271 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140023 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.900633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909877 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206878 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206878 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826775 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826775 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 3.678932 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678932 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258635 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265278 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265278 Mulliken charges: 1 1 C -0.083424 2 C -0.150306 3 H 0.138729 4 H 0.152716 5 C -0.150306 6 C -0.083424 7 H 0.152716 8 H 0.138729 9 C -0.140023 10 H 0.099367 11 H 0.090123 12 C -0.140023 13 H 0.099367 14 H 0.090123 15 C -0.206878 16 C -0.206878 17 H 0.173225 18 H 0.173225 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265278 23 O -0.265278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.002410 5 C 0.002410 6 C 0.055305 9 C 0.049466 12 C 0.049466 15 C -0.033653 16 C -0.033653 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265278 23 O -0.265278 APT charges: 1 1 C -0.066704 2 C -0.188825 3 H 0.098132 4 H 0.147502 5 C -0.188825 6 C -0.066704 7 H 0.147502 8 H 0.098132 9 C -0.041818 10 H 0.050472 11 H 0.036091 12 C -0.041818 13 H 0.050472 14 H 0.036091 15 C -0.150562 16 C -0.150562 17 H 0.116731 18 H 0.116731 19 C 1.114854 20 C 1.114854 21 O -0.809725 22 O -0.711010 23 O -0.711010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031428 2 C -0.041323 5 C -0.041323 6 C 0.031428 9 C 0.044744 12 C 0.044744 15 C -0.033831 16 C -0.033831 19 C 1.114854 20 C 1.114854 21 O -0.809725 22 O -0.711010 23 O -0.711010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9287 Y= 5.8553 Z= 0.0000 Tot= 6.1648 N-N= 4.686193909573D+02 E-N=-8.394421896820D+02 KE=-4.711706993709D+01 Symmetry A' KE=-2.849534208207D+01 Symmetry A" KE=-1.862172785502D+01 Exact polarizability: 82.656 0.885 98.596 0.000 0.000 121.575 Approx polarizability: 72.255 0.855 66.331 0.000 0.000 116.008 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.8741 -3.6805 -0.3825 -0.0104 0.1080 2.0617 Low frequencies --- 2.1155 62.4199 111.7183 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9877181 18.5053089 23.5735597 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 -- -806.8741 62.4199 111.7183 Red. masses -- 6.7034 4.3366 6.7970 Frc consts -- 2.5713 0.0100 0.0500 IR Inten -- 71.7477 1.5327 3.4352 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.24 0.07 -0.12 0.09 0.03 0.05 0.13 0.00 2 6 -0.06 0.02 0.09 -0.06 0.06 0.16 0.11 0.27 0.00 3 1 0.03 0.06 0.02 -0.19 0.18 0.04 0.07 0.12 0.00 4 1 -0.10 -0.22 -0.05 -0.09 0.11 0.27 0.17 0.38 0.00 5 6 -0.06 0.02 -0.09 0.06 -0.06 0.16 0.11 0.27 0.00 6 6 0.25 0.24 -0.07 0.12 -0.09 0.03 0.05 0.13 0.00 7 1 -0.10 -0.22 0.05 0.09 -0.11 0.27 0.17 0.38 0.00 8 1 0.03 0.06 -0.02 0.19 -0.18 0.04 0.07 0.12 0.00 9 6 0.00 -0.01 0.00 -0.11 0.01 -0.11 -0.07 0.04 0.00 10 1 -0.08 0.04 -0.02 -0.25 0.06 -0.07 -0.17 0.09 0.00 11 1 0.01 -0.08 0.01 -0.17 -0.07 -0.27 -0.06 -0.07 0.00 12 6 0.00 -0.01 0.00 0.11 -0.01 -0.11 -0.07 0.04 0.00 13 1 -0.08 0.04 0.02 0.25 -0.06 -0.07 -0.17 0.09 0.00 14 1 0.01 -0.08 -0.01 0.17 0.07 -0.27 -0.06 -0.07 0.00 15 6 -0.23 -0.23 -0.12 0.03 -0.02 0.06 0.17 0.01 0.00 16 6 -0.23 -0.23 0.12 -0.03 0.02 0.06 0.17 0.01 0.00 17 1 0.26 0.28 0.12 0.03 -0.09 0.10 0.17 0.04 -0.01 18 1 0.26 0.28 -0.12 -0.03 0.09 0.10 0.17 0.04 0.01 19 6 0.01 -0.02 0.00 -0.08 0.02 -0.02 -0.01 -0.11 0.00 20 6 0.01 -0.02 0.00 0.08 -0.02 -0.02 -0.01 -0.11 0.00 21 8 0.03 -0.02 0.00 0.00 0.00 -0.07 -0.10 -0.17 0.00 22 8 0.00 0.01 0.00 0.19 -0.02 -0.06 -0.15 -0.20 -0.01 23 8 0.00 0.01 0.00 -0.19 0.02 -0.06 -0.15 -0.20 0.01 4 5 6 A" A' A" Frequencies -- 113.6686 166.3281 188.0623 Red. masses -- 7.1818 15.5188 2.2231 Frc consts -- 0.0547 0.2530 0.0463 IR Inten -- 0.2352 0.9934 0.4157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.07 -0.01 -0.02 0.00 0.02 0.09 0.05 2 6 -0.04 -0.07 0.08 -0.01 -0.05 0.00 0.00 0.02 0.08 3 1 -0.13 -0.24 0.05 -0.01 -0.01 0.00 -0.03 0.11 0.05 4 1 -0.08 -0.15 0.07 -0.03 -0.07 0.00 -0.02 0.00 0.09 5 6 0.04 0.07 0.08 -0.01 -0.05 0.00 0.00 -0.02 0.08 6 6 0.06 0.11 0.07 -0.01 -0.02 0.00 -0.02 -0.09 0.05 7 1 0.08 0.15 0.07 -0.03 -0.07 0.00 0.02 0.00 0.09 8 1 0.13 0.24 0.05 -0.01 -0.01 0.00 0.03 -0.11 0.05 9 6 0.02 -0.02 0.14 0.02 -0.01 0.00 0.12 0.13 -0.01 10 1 0.12 -0.07 0.16 0.04 -0.01 0.00 0.37 0.11 -0.24 11 1 0.02 0.06 0.16 0.02 0.01 0.00 0.18 0.38 0.17 12 6 -0.02 0.02 0.14 0.02 -0.01 0.00 -0.12 -0.13 -0.01 13 1 -0.12 0.07 0.16 0.04 -0.01 0.00 -0.37 -0.11 -0.24 14 1 -0.02 -0.06 0.16 0.02 0.01 0.00 -0.18 -0.38 0.17 15 6 -0.05 0.02 -0.18 -0.02 0.00 0.00 0.00 0.01 -0.02 16 6 0.05 -0.02 -0.18 -0.02 0.00 0.00 0.00 -0.01 -0.02 17 1 -0.12 0.02 -0.26 -0.04 -0.04 0.00 0.04 0.06 -0.02 18 1 0.12 -0.02 -0.26 -0.04 -0.04 0.00 -0.04 -0.06 -0.02 19 6 -0.02 -0.11 -0.08 0.08 0.07 0.00 0.00 -0.01 -0.03 20 6 0.02 0.11 -0.08 0.08 0.07 0.00 0.00 0.01 -0.03 21 8 0.00 0.00 -0.01 0.63 0.44 0.00 0.00 0.00 -0.03 22 8 0.15 0.32 -0.02 -0.36 -0.21 -0.01 -0.01 -0.01 -0.04 23 8 -0.15 -0.32 -0.02 -0.36 -0.21 0.01 0.01 0.01 -0.04 7 8 9 A' A" A' Frequencies -- 221.6025 241.4115 340.2162 Red. masses -- 4.0748 3.2263 3.0417 Frc consts -- 0.1179 0.1108 0.2074 IR Inten -- 4.6788 0.6121 0.4121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.00 0.15 0.16 0.08 -0.07 -0.08 -0.03 2 6 -0.17 -0.09 0.00 0.08 0.12 0.02 0.05 0.15 0.00 3 1 -0.11 0.14 0.00 0.20 0.16 0.08 -0.15 -0.21 -0.06 4 1 -0.26 -0.24 0.00 0.17 0.24 0.00 0.14 0.31 0.01 5 6 -0.17 -0.09 0.00 -0.08 -0.12 0.02 0.05 0.15 0.00 6 6 -0.09 0.10 0.00 -0.15 -0.16 0.08 -0.07 -0.08 0.03 7 1 -0.26 -0.24 0.00 -0.17 -0.24 0.00 0.14 0.31 -0.01 8 1 -0.11 0.14 0.00 -0.20 -0.16 0.08 -0.15 -0.21 0.06 9 6 0.07 0.22 0.00 -0.06 -0.02 0.07 0.11 0.07 0.00 10 1 0.21 0.15 0.01 -0.35 0.09 0.13 0.33 -0.03 0.00 11 1 0.06 0.36 0.00 -0.08 -0.28 -0.01 0.11 0.28 0.01 12 6 0.07 0.22 0.00 0.06 0.02 0.07 0.11 0.07 0.00 13 1 0.21 0.15 -0.01 0.35 -0.09 0.13 0.33 -0.03 0.00 14 1 0.06 0.36 0.00 0.08 0.28 -0.01 0.11 0.28 -0.01 15 6 0.07 -0.02 0.00 -0.01 0.00 -0.07 -0.14 -0.09 0.00 16 6 0.07 -0.02 0.00 0.01 0.00 -0.07 -0.14 -0.09 0.00 17 1 0.05 -0.04 -0.01 0.05 0.08 -0.06 -0.13 -0.07 0.00 18 1 0.05 -0.04 0.01 -0.05 -0.08 -0.06 -0.13 -0.07 0.00 19 6 0.05 -0.05 0.00 0.02 -0.03 -0.05 -0.06 -0.04 0.00 20 6 0.05 -0.05 0.00 -0.02 0.03 -0.05 -0.06 -0.04 0.00 21 8 0.02 -0.07 0.00 0.00 0.00 -0.03 0.03 0.03 0.00 22 8 0.05 -0.10 -0.02 -0.04 0.05 -0.03 0.04 -0.03 -0.02 23 8 0.05 -0.10 0.02 0.04 -0.05 -0.03 0.04 -0.03 0.02 10 11 12 A' A" A" Frequencies -- 392.3033 447.2436 492.4400 Red. masses -- 10.8512 7.6953 2.1135 Frc consts -- 0.9839 0.9069 0.3020 IR Inten -- 18.5072 0.2225 0.3083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 0.07 0.06 0.00 -0.06 -0.09 -0.03 2 6 -0.03 0.04 0.00 0.00 -0.03 -0.02 0.08 0.17 0.01 3 1 -0.12 -0.10 -0.02 0.02 0.02 -0.02 -0.06 -0.13 -0.03 4 1 -0.01 0.07 0.00 -0.02 -0.11 -0.06 0.26 0.53 0.06 5 6 -0.03 0.04 0.00 0.00 0.03 -0.02 -0.08 -0.17 0.01 6 6 -0.06 -0.03 0.01 -0.07 -0.06 0.00 0.06 0.09 -0.03 7 1 -0.01 0.07 0.00 0.02 0.11 -0.06 -0.26 -0.53 0.06 8 1 -0.12 -0.10 0.02 -0.02 -0.02 -0.02 0.06 0.13 -0.03 9 6 0.05 0.05 0.00 0.03 0.00 -0.04 0.01 -0.01 0.01 10 1 0.18 -0.01 0.00 0.01 0.02 -0.08 0.19 -0.09 0.01 11 1 0.05 0.17 0.01 0.04 -0.03 -0.01 0.02 0.14 0.04 12 6 0.05 0.05 0.00 -0.03 0.00 -0.04 -0.01 0.01 0.01 13 1 0.18 -0.01 0.00 -0.01 -0.02 -0.08 -0.19 0.09 0.01 14 1 0.05 0.17 -0.01 -0.04 0.03 -0.01 -0.02 -0.14 0.04 15 6 0.10 -0.17 -0.02 -0.32 -0.20 -0.02 -0.02 0.00 -0.01 16 6 0.10 -0.17 0.02 0.32 0.20 -0.02 0.02 0.00 -0.01 17 1 0.11 -0.20 0.01 -0.37 -0.09 -0.18 -0.07 -0.03 -0.05 18 1 0.11 -0.20 -0.01 0.37 0.09 -0.18 0.07 0.03 -0.05 19 6 0.11 -0.14 0.01 0.29 0.13 0.08 0.02 0.01 0.01 20 6 0.11 -0.14 -0.01 -0.29 -0.13 0.08 -0.02 -0.01 0.01 21 8 0.15 -0.25 0.00 0.00 0.00 0.07 0.00 0.00 0.01 22 8 -0.22 0.32 0.28 0.16 -0.03 -0.01 0.02 -0.01 0.00 23 8 -0.22 0.32 -0.28 -0.16 0.03 -0.01 -0.02 0.01 0.00 13 14 15 A" A" A' Frequencies -- 549.6373 583.2119 600.6436 Red. masses -- 6.4126 5.5377 5.4313 Frc consts -- 1.1414 1.1098 1.1545 IR Inten -- 11.8722 0.8260 0.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 0.12 -0.09 0.06 -0.02 -0.05 0.31 2 6 0.06 -0.01 0.06 0.17 -0.10 0.18 -0.19 0.11 0.02 3 1 -0.02 0.03 0.02 -0.06 0.06 0.06 0.00 -0.07 0.30 4 1 0.12 0.05 0.02 0.26 -0.09 0.04 -0.01 0.15 -0.19 5 6 -0.06 0.01 0.06 -0.17 0.10 0.18 -0.19 0.11 -0.02 6 6 -0.04 0.04 0.02 -0.12 0.09 0.06 -0.02 -0.05 -0.31 7 1 -0.12 -0.05 0.02 -0.26 0.09 0.04 -0.01 0.15 0.19 8 1 0.02 -0.03 0.02 0.06 -0.06 0.06 0.00 -0.07 -0.30 9 6 0.06 -0.06 -0.09 0.12 -0.18 -0.20 0.11 -0.15 0.03 10 1 0.12 -0.08 -0.10 0.08 -0.19 -0.14 0.28 -0.16 -0.13 11 1 0.07 -0.05 -0.05 0.12 -0.28 -0.17 0.08 0.11 -0.03 12 6 -0.06 0.06 -0.09 -0.12 0.18 -0.20 0.11 -0.15 -0.03 13 1 -0.12 0.08 -0.10 -0.08 0.19 -0.14 0.28 -0.16 0.13 14 1 -0.07 0.05 -0.05 -0.12 0.28 -0.17 0.08 0.11 0.03 15 6 0.01 -0.19 0.13 0.02 0.06 -0.05 0.05 0.04 -0.01 16 6 -0.01 0.19 0.13 -0.02 -0.06 -0.05 0.05 0.04 0.01 17 1 0.11 -0.32 0.33 0.01 0.12 -0.09 0.06 0.06 0.00 18 1 -0.11 0.32 0.33 -0.01 -0.12 -0.09 0.06 0.06 0.00 19 6 -0.05 0.23 -0.13 0.00 -0.09 0.04 0.08 0.07 0.00 20 6 0.05 -0.23 -0.13 0.00 0.09 0.04 0.08 0.07 0.00 21 8 0.00 0.00 -0.20 0.00 0.00 0.06 -0.06 -0.01 0.00 22 8 -0.09 0.19 0.09 0.02 -0.05 -0.03 -0.02 -0.02 -0.01 23 8 0.09 -0.19 0.09 -0.02 0.05 -0.03 -0.02 -0.02 0.01 16 17 18 A' A' A" Frequencies -- 677.7718 698.3712 732.1434 Red. masses -- 7.2645 12.1298 5.8822 Frc consts -- 1.9662 3.4856 1.8577 IR Inten -- 6.6088 1.4037 5.8965 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.11 0.00 0.00 -0.02 -0.02 -0.03 0.01 2 6 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 3 1 0.18 0.21 0.15 -0.02 0.00 -0.02 0.12 0.15 0.05 4 1 0.00 0.02 -0.06 0.00 -0.01 0.01 -0.01 -0.02 0.01 5 6 -0.05 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.02 0.03 -0.11 0.00 0.00 0.02 0.02 0.03 0.01 7 1 0.00 0.02 0.06 0.00 -0.01 -0.01 0.01 0.02 0.01 8 1 0.18 0.21 -0.15 -0.02 0.00 0.02 -0.12 -0.15 0.05 9 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 10 1 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 11 1 0.00 -0.03 -0.04 0.00 0.01 0.00 -0.03 0.02 -0.03 12 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.00 13 1 -0.04 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.02 14 1 0.00 -0.03 0.04 0.00 0.01 0.00 0.03 -0.02 -0.03 15 6 0.11 0.05 0.03 0.04 -0.11 0.03 0.11 0.22 0.17 16 6 0.11 0.05 -0.03 0.04 -0.11 -0.03 -0.11 -0.22 0.17 17 1 0.15 0.31 -0.09 -0.14 0.01 -0.25 0.21 0.41 0.19 18 1 0.15 0.31 0.09 -0.14 0.01 0.25 -0.21 -0.41 0.19 19 6 -0.36 -0.26 -0.04 0.06 0.06 -0.39 0.31 0.09 -0.05 20 6 -0.36 -0.26 0.04 0.06 0.06 0.39 -0.31 -0.09 -0.05 21 8 0.18 0.13 0.00 -0.26 0.33 0.00 0.00 0.00 -0.02 22 8 0.09 0.05 0.06 0.06 -0.13 0.37 0.03 0.09 -0.10 23 8 0.09 0.05 -0.06 0.06 -0.13 -0.37 -0.03 -0.09 -0.10 19 20 21 A" A' A' Frequencies -- 773.2943 800.2408 801.9653 Red. masses -- 6.3573 1.2564 1.1406 Frc consts -- 2.2398 0.4740 0.4322 IR Inten -- 2.3255 2.1881 61.2158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.04 0.01 0.01 0.00 2 6 -0.02 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 -0.06 -0.01 3 1 0.12 0.13 0.05 0.05 0.09 0.05 0.26 0.39 0.08 4 1 0.01 0.04 -0.03 0.08 0.15 -0.01 0.21 0.40 0.06 5 6 0.02 0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.01 0.02 0.02 0.00 0.00 -0.04 0.01 0.01 0.00 7 1 -0.01 -0.04 -0.03 0.08 0.15 0.01 0.21 0.40 -0.06 8 1 -0.12 -0.13 0.05 0.05 0.09 -0.05 0.26 0.39 -0.08 9 6 0.00 -0.02 -0.01 0.08 0.05 0.00 -0.03 -0.01 -0.01 10 1 0.06 -0.04 -0.01 -0.33 0.11 0.23 0.14 -0.04 -0.09 11 1 0.01 0.03 0.00 -0.02 -0.34 -0.25 0.01 0.14 0.09 12 6 0.00 0.02 -0.01 0.08 0.05 0.00 -0.03 -0.01 0.01 13 1 -0.06 0.04 -0.01 -0.33 0.11 -0.23 0.14 -0.04 0.09 14 1 -0.01 -0.03 0.00 -0.02 -0.34 0.25 0.01 0.14 -0.09 15 6 -0.23 0.01 0.27 -0.03 -0.01 0.02 -0.02 -0.01 0.01 16 6 0.23 -0.01 0.27 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 17 1 -0.34 -0.19 0.26 -0.19 -0.24 -0.03 -0.04 -0.06 0.01 18 1 0.34 0.19 0.26 -0.19 -0.24 0.03 -0.04 -0.06 -0.01 19 6 -0.07 -0.25 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.07 0.25 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 22 8 -0.08 0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.08 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A" A' A" Frequencies -- 879.7355 895.6057 973.8963 Red. masses -- 1.5265 1.1397 1.5838 Frc consts -- 0.6961 0.5386 0.8850 IR Inten -- 1.6592 15.8264 0.1695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 -0.01 -0.02 -0.02 0.01 0.01 0.07 2 6 -0.08 -0.01 -0.05 -0.04 -0.05 0.01 -0.03 0.09 -0.04 3 1 0.37 0.45 0.18 -0.19 -0.20 -0.06 -0.14 -0.32 0.01 4 1 0.01 0.17 -0.01 0.18 0.35 0.05 -0.21 -0.21 -0.05 5 6 0.08 0.01 -0.05 -0.04 -0.05 -0.01 0.03 -0.09 -0.04 6 6 0.02 0.02 0.08 -0.01 -0.02 0.02 -0.01 -0.01 0.07 7 1 -0.01 -0.17 -0.01 0.18 0.35 -0.05 0.21 0.21 -0.05 8 1 -0.37 -0.45 0.18 -0.19 -0.20 0.06 0.14 0.32 0.01 9 6 -0.01 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 10 1 0.19 -0.15 -0.02 -0.09 0.01 0.11 0.14 -0.12 -0.03 11 1 -0.01 0.12 -0.02 -0.03 -0.06 -0.09 -0.02 0.09 -0.07 12 6 0.01 0.07 -0.02 0.01 0.02 0.00 0.01 0.07 -0.03 13 1 -0.19 0.15 -0.02 -0.09 0.01 -0.11 -0.14 0.12 -0.03 14 1 0.01 -0.12 -0.02 -0.03 -0.06 0.09 0.02 -0.09 -0.07 15 6 0.00 -0.01 -0.04 0.02 0.00 -0.02 -0.02 -0.05 0.00 16 6 0.00 0.01 -0.04 0.02 0.00 0.02 0.02 0.05 0.00 17 1 0.00 0.01 -0.06 0.31 0.35 0.09 0.31 0.30 0.16 18 1 0.00 -0.01 -0.06 0.31 0.35 -0.09 -0.31 -0.30 0.16 19 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 20 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A' A" A" Frequencies -- 980.5827 982.8767 995.1116 Red. masses -- 1.3123 1.4283 1.9102 Frc consts -- 0.7434 0.8130 1.1145 IR Inten -- 1.7658 6.1951 0.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.04 -0.01 -0.02 -0.02 0.00 0.00 0.12 2 6 0.00 0.05 0.00 0.06 0.11 0.02 -0.08 0.04 -0.06 3 1 0.23 0.38 0.05 0.14 0.19 0.03 -0.14 -0.27 0.06 4 1 -0.15 -0.19 -0.01 -0.26 -0.49 -0.04 -0.02 0.10 -0.08 5 6 0.00 0.05 0.00 -0.06 -0.11 0.02 0.08 -0.04 -0.06 6 6 -0.05 -0.06 0.04 0.01 0.02 -0.02 0.00 0.00 0.12 7 1 -0.15 -0.19 0.01 0.26 0.49 -0.04 0.02 -0.10 -0.08 8 1 0.23 0.38 -0.05 -0.14 -0.19 0.03 0.14 0.27 0.06 9 6 0.03 -0.01 -0.03 -0.01 -0.02 0.00 0.08 0.00 -0.04 10 1 -0.01 -0.07 0.16 0.06 -0.04 0.01 -0.14 0.11 -0.13 11 1 -0.03 -0.05 -0.18 0.00 0.02 0.03 0.08 -0.24 -0.06 12 6 0.03 -0.01 0.03 0.01 0.02 0.00 -0.08 0.00 -0.04 13 1 -0.01 -0.07 -0.16 -0.06 0.04 0.01 0.14 -0.11 -0.13 14 1 -0.03 -0.05 0.18 0.00 -0.02 0.03 -0.08 0.24 -0.06 15 6 -0.03 -0.01 0.00 0.02 0.03 0.00 0.04 0.06 0.01 16 6 -0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.04 -0.06 0.01 17 1 0.26 0.24 0.18 -0.21 -0.22 -0.11 -0.31 -0.33 -0.15 18 1 0.26 0.24 -0.18 0.21 0.22 -0.11 0.31 0.33 -0.15 19 6 0.02 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 20 6 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A' A" A" Frequencies -- 1058.7513 1060.3420 1071.2619 Red. masses -- 2.1761 1.6498 1.9886 Frc consts -- 1.4372 1.0929 1.3446 IR Inten -- 1.7684 2.2481 7.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.07 -0.04 -0.04 -0.04 0.02 0.04 -0.01 2 6 0.02 -0.01 -0.02 -0.04 0.05 0.00 0.00 -0.02 0.00 3 1 0.45 -0.25 0.09 0.08 0.22 0.01 -0.04 -0.04 -0.03 4 1 0.08 -0.09 -0.16 -0.18 0.03 0.20 0.02 0.03 0.02 5 6 0.02 -0.01 0.02 0.04 -0.05 0.00 0.00 0.02 0.00 6 6 0.02 -0.07 -0.07 0.04 0.04 -0.04 -0.02 -0.04 -0.01 7 1 0.08 -0.09 0.16 0.18 -0.03 0.20 -0.02 -0.03 0.02 8 1 0.45 -0.25 -0.09 -0.08 -0.22 0.01 0.04 0.04 -0.03 9 6 -0.07 0.10 0.14 0.12 0.01 0.01 -0.04 -0.03 0.00 10 1 -0.08 0.08 0.17 -0.20 0.11 0.07 0.15 -0.09 0.01 11 1 -0.04 0.08 0.18 0.16 -0.40 0.13 -0.02 0.10 0.04 12 6 -0.07 0.10 -0.14 -0.12 -0.01 0.01 0.04 0.03 0.00 13 1 -0.08 0.08 -0.17 0.20 -0.11 0.07 -0.15 0.09 0.01 14 1 -0.04 0.08 -0.18 -0.16 0.40 0.13 0.02 -0.10 0.04 15 6 -0.05 0.03 0.01 -0.01 -0.04 -0.02 0.09 -0.06 -0.03 16 6 -0.05 0.03 -0.01 0.01 0.04 -0.02 -0.09 0.06 -0.03 17 1 0.11 0.05 0.20 0.22 0.06 0.19 0.08 -0.56 0.31 18 1 0.11 0.05 -0.20 -0.22 -0.06 0.19 -0.08 0.56 0.31 19 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.03 -0.03 20 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.03 -0.03 21 8 0.01 -0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.17 22 8 0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 0.01 -0.06 23 8 0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.06 31 32 33 A' A' A" Frequencies -- 1094.0893 1099.5571 1099.7352 Red. masses -- 1.5873 2.3573 1.7800 Frc consts -- 1.1195 1.6792 1.2684 IR Inten -- 5.1886 7.7871 13.9333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 3 1 -0.16 -0.03 -0.03 0.05 -0.03 0.00 -0.16 -0.05 -0.11 4 1 -0.01 0.02 0.03 0.01 0.00 -0.01 -0.19 0.14 0.34 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.08 7 1 -0.01 0.02 -0.03 0.01 0.00 0.01 0.19 -0.14 0.34 8 1 -0.16 -0.03 0.03 0.05 -0.03 0.00 0.16 0.05 -0.11 9 6 0.02 -0.03 -0.03 -0.01 0.01 0.02 0.02 -0.10 0.01 10 1 -0.01 0.05 -0.19 0.03 -0.01 0.03 0.22 -0.23 0.18 11 1 0.05 -0.06 0.05 0.00 -0.01 0.03 0.10 -0.08 0.25 12 6 0.02 -0.03 0.03 -0.01 0.01 -0.02 -0.02 0.10 0.01 13 1 -0.01 0.05 0.19 0.03 -0.01 -0.03 -0.22 0.23 0.18 14 1 0.05 -0.06 -0.05 0.00 -0.01 -0.03 -0.10 0.08 0.25 15 6 -0.06 0.10 0.02 0.10 -0.13 0.01 0.01 0.04 0.02 16 6 -0.06 0.10 -0.02 0.10 -0.13 -0.01 -0.01 -0.04 0.02 17 1 0.16 -0.27 0.55 0.28 -0.43 0.42 -0.14 -0.01 -0.12 18 1 0.16 -0.27 -0.55 0.28 -0.43 -0.42 0.14 0.01 -0.12 19 6 0.01 -0.03 -0.02 -0.03 0.00 0.04 0.00 0.00 0.01 20 6 0.01 -0.03 0.02 -0.03 0.00 -0.04 0.00 0.00 0.01 21 8 0.02 -0.03 0.00 -0.10 0.16 0.00 0.00 0.00 -0.06 22 8 0.02 -0.02 0.05 -0.02 0.04 -0.07 0.00 0.00 0.02 23 8 0.02 -0.02 -0.05 -0.02 0.04 0.07 0.00 0.00 0.02 34 35 36 A' A" A' Frequencies -- 1165.3957 1170.7155 1181.9782 Red. masses -- 1.2126 1.1504 1.2212 Frc consts -- 0.9703 0.9289 1.0052 IR Inten -- 1.6671 1.5735 0.7400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.00 0.02 0.00 -0.01 -0.05 0.04 2 6 -0.04 0.02 -0.03 0.00 0.00 -0.01 0.04 -0.01 0.02 3 1 0.19 -0.05 -0.03 -0.12 0.09 0.00 -0.34 0.28 0.05 4 1 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.25 -0.13 -0.38 5 6 -0.04 0.02 0.03 0.00 0.00 -0.01 0.04 -0.01 -0.02 6 6 -0.02 -0.01 0.04 0.00 -0.02 0.00 -0.01 -0.05 -0.04 7 1 -0.05 0.03 0.01 -0.02 0.01 -0.05 0.25 -0.13 0.38 8 1 0.19 -0.05 0.03 0.12 -0.09 0.00 -0.34 0.28 -0.05 9 6 0.05 0.00 0.00 0.07 0.04 0.00 -0.02 0.04 -0.02 10 1 -0.16 0.22 -0.36 0.07 -0.16 0.51 -0.11 0.12 -0.14 11 1 0.19 -0.26 0.35 -0.09 0.05 -0.41 0.03 0.00 0.11 12 6 0.05 0.00 0.00 -0.07 -0.04 0.00 -0.02 0.04 0.02 13 1 -0.16 0.22 0.36 -0.07 0.16 0.51 -0.11 0.12 0.14 14 1 0.19 -0.26 -0.35 0.09 -0.05 -0.41 0.03 0.00 -0.11 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 17 1 0.03 0.12 -0.06 -0.01 -0.03 0.00 0.04 0.06 0.00 18 1 0.03 0.12 0.06 0.01 0.03 0.00 0.04 0.06 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A" A" Frequencies -- 1201.5516 1204.0680 1209.0478 Red. masses -- 1.4157 1.1395 3.1431 Frc consts -- 1.2042 0.9733 2.7070 IR Inten -- 1.1169 30.2716 236.9331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.08 0.02 -0.01 -0.01 0.00 0.02 0.00 2 6 0.07 -0.02 0.05 0.00 -0.01 0.02 0.00 0.00 -0.01 3 1 -0.15 0.14 0.09 0.46 -0.33 -0.01 -0.30 0.18 0.00 4 1 -0.24 0.04 0.56 -0.15 0.06 0.30 0.07 -0.02 -0.14 5 6 0.07 -0.02 -0.05 0.00 0.01 0.02 0.00 0.00 -0.01 6 6 -0.02 -0.03 -0.08 -0.02 0.01 -0.01 0.00 -0.02 0.00 7 1 -0.24 0.04 -0.56 0.15 -0.06 0.30 -0.07 0.02 -0.14 8 1 -0.15 0.14 -0.09 -0.46 0.33 -0.01 0.30 -0.18 0.00 9 6 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 -0.02 0.01 10 1 -0.13 0.13 -0.11 0.00 0.01 0.01 0.01 -0.03 0.04 11 1 0.01 0.02 0.08 -0.06 0.06 -0.21 0.04 -0.02 0.13 12 6 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 0.01 13 1 -0.13 0.13 0.11 0.00 -0.01 0.01 -0.01 0.03 0.04 14 1 0.01 0.02 -0.08 0.06 -0.06 -0.21 -0.04 0.02 0.13 15 6 0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 0.01 0.05 16 6 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.05 17 1 0.04 0.07 0.01 -0.06 0.03 -0.07 -0.16 0.33 -0.34 18 1 0.04 0.07 -0.01 0.06 -0.03 -0.07 0.16 -0.33 -0.34 19 6 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.10 0.12 -0.14 20 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.10 -0.12 -0.14 21 8 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 40 41 42 A' A" A" Frequencies -- 1240.3693 1306.5402 1335.6349 Red. masses -- 1.1166 2.8489 1.3216 Frc consts -- 1.0122 2.8653 1.3891 IR Inten -- 2.7062 11.0502 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 -0.02 0.00 0.06 -0.05 0.02 2 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.04 -0.01 -0.06 3 1 -0.20 0.17 -0.01 -0.02 0.05 0.01 -0.30 0.21 0.02 4 1 -0.03 0.02 0.04 -0.05 0.01 0.08 -0.22 0.07 0.39 5 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.06 6 6 0.01 0.00 0.02 0.00 0.02 0.00 -0.06 0.05 0.02 7 1 -0.03 0.02 -0.04 0.05 -0.01 0.08 0.22 -0.07 0.39 8 1 -0.20 0.17 0.01 0.02 -0.05 0.01 0.30 -0.21 0.02 9 6 0.00 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 10 1 0.16 -0.19 0.35 -0.05 0.04 -0.03 -0.07 0.11 -0.21 11 1 0.14 -0.25 0.39 -0.01 0.02 -0.01 -0.10 0.15 -0.22 12 6 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 13 1 0.16 -0.19 -0.35 0.05 -0.04 -0.03 0.07 -0.11 -0.21 14 1 0.14 -0.25 -0.39 0.01 -0.02 -0.01 0.10 -0.15 -0.22 15 6 0.00 0.02 -0.01 0.16 -0.19 0.08 -0.01 0.01 -0.01 16 6 0.00 0.02 0.01 -0.16 0.19 0.08 0.01 -0.01 -0.01 17 1 -0.02 -0.03 0.00 -0.17 0.23 -0.56 0.01 -0.03 0.04 18 1 -0.02 -0.03 0.00 0.17 -0.23 -0.56 -0.01 0.03 0.04 19 6 0.00 0.00 0.00 0.05 -0.08 0.04 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.05 0.08 0.04 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 0.00 43 44 45 A" A' A' Frequencies -- 1391.4084 1391.6043 1403.7962 Red. masses -- 1.1131 8.0433 1.4470 Frc consts -- 1.2697 9.1773 1.6801 IR Inten -- 2.6267 207.5651 10.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 0.02 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.02 3 1 0.01 -0.02 0.01 -0.02 0.03 -0.01 -0.10 0.10 -0.04 4 1 -0.03 0.01 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.04 5 6 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.02 6 6 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 0.02 0.04 7 1 0.03 -0.01 0.04 -0.01 0.00 0.01 0.00 0.01 0.04 8 1 -0.01 0.02 0.01 -0.02 0.03 0.01 -0.10 0.10 0.04 9 6 0.02 -0.03 -0.05 0.01 -0.02 0.00 0.06 -0.08 0.08 10 1 -0.41 0.07 0.25 -0.14 0.02 0.08 -0.42 0.11 0.17 11 1 0.08 0.44 0.24 0.02 0.15 0.06 0.03 0.48 0.11 12 6 -0.02 0.03 -0.05 0.01 -0.02 0.00 0.06 -0.08 -0.08 13 1 0.41 -0.07 0.25 -0.14 0.02 -0.08 -0.42 0.11 -0.17 14 1 -0.08 -0.44 0.24 0.02 0.15 -0.06 0.03 0.48 -0.11 15 6 0.00 0.00 0.00 -0.08 0.12 -0.02 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 0.12 0.02 0.01 0.00 0.00 17 1 0.00 -0.03 0.02 -0.18 0.23 -0.24 0.00 -0.04 0.02 18 1 0.00 0.03 0.02 -0.18 0.23 0.24 0.00 -0.04 -0.02 19 6 0.00 0.00 0.00 0.24 -0.34 0.22 -0.01 0.02 -0.01 20 6 0.00 0.00 0.00 0.24 -0.34 -0.22 -0.01 0.02 0.01 21 8 0.00 0.00 0.00 -0.19 0.28 0.00 0.01 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 1408.1560 1441.3319 1480.0102 Red. masses -- 2.0745 2.3167 5.6585 Frc consts -- 2.4236 2.8357 7.3026 IR Inten -- 1.6008 3.1170 98.2195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.04 -0.07 0.08 -0.07 0.15 0.06 2 6 0.00 0.00 -0.01 0.04 -0.01 -0.05 0.08 -0.04 -0.14 3 1 -0.15 0.18 -0.03 -0.06 0.01 0.07 -0.11 -0.12 0.01 4 1 0.03 0.00 -0.07 -0.13 0.03 0.24 0.01 -0.05 -0.06 5 6 0.00 0.00 0.01 -0.04 0.01 -0.05 0.08 -0.04 0.14 6 6 -0.01 0.02 0.05 -0.04 0.07 0.08 -0.07 0.15 -0.06 7 1 0.03 0.00 0.07 0.13 -0.03 0.24 0.01 -0.05 0.06 8 1 -0.15 0.18 0.03 0.06 -0.01 0.07 -0.11 -0.12 -0.01 9 6 0.02 -0.02 0.21 -0.11 0.14 -0.11 0.02 -0.05 0.00 10 1 0.25 0.04 -0.34 0.19 -0.17 0.30 0.09 -0.13 0.16 11 1 -0.16 -0.21 -0.37 0.10 -0.26 0.35 0.05 -0.08 0.10 12 6 0.02 -0.02 -0.21 0.11 -0.14 -0.11 0.02 -0.05 0.00 13 1 0.25 0.04 0.34 -0.19 0.17 0.30 0.09 -0.13 -0.16 14 1 -0.16 -0.21 0.37 -0.10 0.26 0.35 0.05 -0.08 -0.10 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.09 0.37 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.09 -0.37 17 1 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 0.43 0.07 18 1 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 0.43 -0.07 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.03 20 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A' A' A" Frequencies -- 1544.8703 1672.4210 1695.4195 Red. masses -- 4.5378 9.5420 8.4333 Frc consts -- 6.3808 15.7247 14.2825 IR Inten -- 2.7910 13.5299 18.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.15 0.01 0.17 -0.12 -0.13 0.34 -0.21 -0.13 2 6 0.11 -0.05 0.24 -0.17 0.07 0.43 -0.31 0.14 0.19 3 1 0.34 -0.19 0.05 0.12 -0.04 -0.10 -0.08 0.11 -0.15 4 1 0.32 -0.13 -0.15 0.06 0.02 0.02 0.00 0.04 -0.30 5 6 0.11 -0.05 -0.24 -0.17 0.07 -0.43 0.31 -0.14 0.19 6 6 -0.23 0.15 -0.01 0.17 -0.12 0.13 -0.34 0.21 -0.13 7 1 0.32 -0.13 0.15 0.06 0.02 -0.02 0.00 -0.04 -0.30 8 1 0.34 -0.19 -0.05 0.12 -0.04 0.10 0.08 -0.11 -0.15 9 6 0.06 -0.06 0.03 -0.01 0.03 0.01 -0.06 0.07 -0.01 10 1 0.01 -0.05 0.09 -0.06 0.07 -0.09 -0.04 0.03 -0.01 11 1 0.07 -0.10 0.13 -0.03 0.10 -0.08 -0.04 0.14 -0.05 12 6 0.06 -0.06 -0.03 -0.01 0.03 -0.01 0.06 -0.07 -0.01 13 1 0.01 -0.05 -0.09 -0.06 0.07 0.09 0.04 -0.03 -0.01 14 1 0.07 -0.10 -0.13 -0.03 0.10 0.08 0.04 -0.14 -0.05 15 6 0.00 0.01 -0.06 0.03 0.01 0.33 0.00 0.02 0.01 16 6 0.00 0.01 0.06 0.03 0.01 -0.33 0.00 -0.02 0.01 17 1 0.04 -0.01 -0.01 -0.21 0.04 0.05 -0.04 -0.05 -0.01 18 1 0.04 -0.01 0.01 -0.21 0.04 -0.05 0.04 0.05 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 2099.3524 2175.7915 2985.5759 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9186 5.7043 IR Inten -- 616.6676 199.9292 0.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 4 1 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.20 -0.50 -0.19 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.20 0.50 -0.19 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.15 15 6 -0.03 0.03 -0.04 0.04 -0.06 -0.01 0.00 0.00 0.00 16 6 0.03 -0.03 -0.04 0.04 -0.06 0.01 0.00 0.00 0.00 17 1 0.03 0.00 0.02 0.03 -0.02 -0.07 0.00 0.00 0.00 18 1 -0.03 0.00 0.02 0.03 -0.02 0.07 0.00 0.00 0.00 19 6 -0.17 0.27 0.49 -0.15 0.24 0.53 0.00 0.00 0.00 20 6 0.17 -0.27 0.49 -0.15 0.24 -0.53 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 -0.10 0.15 -0.34 0.09 -0.14 0.31 0.00 0.00 0.00 23 8 0.10 -0.15 -0.34 0.09 -0.14 -0.31 0.00 0.00 0.00 55 56 57 A' A' A" Frequencies -- 3008.0936 3078.3937 3079.2872 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8569 5.8771 IR Inten -- 11.2963 6.3352 2.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 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 6 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 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.05 -0.04 0.00 -0.03 0.02 0.02 -0.03 0.02 0.03 10 1 0.21 0.51 0.20 -0.17 -0.34 -0.12 -0.18 -0.36 -0.13 11 1 0.36 0.00 -0.14 0.55 0.04 -0.19 0.53 0.04 -0.18 12 6 -0.05 -0.04 0.00 -0.03 0.02 -0.02 0.03 -0.02 0.03 13 1 0.21 0.51 -0.20 -0.17 -0.34 0.12 0.18 0.36 -0.13 14 1 0.36 0.00 0.14 0.55 0.04 0.19 -0.53 -0.04 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3164.5047 3165.4704 3179.5271 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3638 6.3610 6.4202 IR Inten -- 49.6106 10.5103 46.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.00 0.00 0.01 2 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.04 -0.02 0.03 3 1 -0.07 -0.10 0.68 -0.07 -0.10 0.67 0.02 0.02 -0.16 4 1 -0.12 0.07 -0.08 -0.14 0.08 -0.10 -0.51 0.31 -0.35 5 6 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.04 0.02 0.03 6 6 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.00 0.00 0.01 7 1 0.12 -0.07 -0.08 -0.14 0.08 0.10 0.51 -0.31 -0.35 8 1 0.07 0.10 0.68 -0.07 -0.10 -0.67 -0.02 -0.02 -0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3189.8952 3220.4200 3227.2352 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6027 6.6729 IR Inten -- 73.8092 52.7401 86.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.03 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 4 1 0.50 -0.30 0.34 0.00 0.00 0.00 -0.02 0.01 -0.01 5 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.50 -0.30 -0.34 0.00 0.00 0.00 -0.02 0.01 0.01 8 1 -0.02 -0.03 -0.18 0.00 0.00 -0.02 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 0.02 0.04 -0.04 0.02 0.04 16 6 0.00 0.00 0.00 0.04 -0.02 0.04 -0.04 0.02 -0.04 17 1 0.02 -0.01 -0.02 0.50 -0.27 -0.42 0.50 -0.27 -0.42 18 1 0.02 -0.01 0.02 -0.50 0.27 -0.42 0.50 -0.27 0.42 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.907172103.292832772.32130 X 0.01762 0.00000 0.99984 Y 0.99984 0.00000 -0.01762 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25774 0.85806 0.65099 1 imaginary frequencies ignored. Zero-point vibrational energy 485708.4 (Joules/Mol) 116.08710 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.74 163.54 239.31 270.58 (Kelvin) 318.84 347.34 489.49 564.44 643.48 708.51 790.80 839.11 864.19 975.16 1004.80 1053.39 1112.60 1151.37 1153.85 1265.74 1288.58 1401.22 1410.84 1414.14 1431.74 1523.31 1525.59 1541.31 1574.15 1582.02 1582.27 1676.74 1684.40 1700.60 1728.76 1732.38 1739.55 1784.61 1879.82 1921.68 2001.92 2002.21 2019.75 2026.02 2073.75 2129.40 2222.72 2406.24 2439.33 3020.50 3130.47 4295.57 4327.97 4429.12 4430.40 4553.01 4554.40 4574.62 4589.54 4633.46 4643.27 Zero-point correction= 0.184997 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148852 Sum of electronic and zero-point Energies= 0.133492 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.448 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.486 27.565 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.477 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.806 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341230D-68 -68.466952 -157.650984 Total V=0 0.422064D+17 16.625378 38.281348 Vib (Bot) 0.352860D-82 -82.452398 -189.853663 Vib (Bot) 1 0.330733D+01 0.519478 1.196143 Vib (Bot) 2 0.183261D+01 0.263071 0.605743 Vib (Bot) 3 0.180041D+01 0.255370 0.588012 Vib (Bot) 4 0.121305D+01 0.083880 0.193142 Vib (Bot) 5 0.106497D+01 0.027337 0.062947 Vib (Bot) 6 0.892005D+00 -0.049633 -0.114284 Vib (Bot) 7 0.811703D+00 -0.090603 -0.208621 Vib (Bot) 8 0.545711D+00 -0.263037 -0.605666 Vib (Bot) 9 0.456878D+00 -0.340200 -0.783339 Vib (Bot) 10 0.384288D+00 -0.415343 -0.956363 Vib (Bot) 11 0.335985D+00 -0.473680 -1.090688 Vib (Bot) 12 0.285620D+00 -0.544212 -1.253095 Vib (Bot) 13 0.260440D+00 -0.584292 -1.345383 Vib (Bot) 14 0.248435D+00 -0.604787 -1.392574 Vib (V=0) 0.436448D+03 2.639933 6.078669 Vib (V=0) 1 0.384492D+01 0.584887 1.346752 Vib (V=0) 2 0.239960D+01 0.380138 0.875301 Vib (V=0) 3 0.236854D+01 0.374482 0.862276 Vib (V=0) 4 0.181206D+01 0.258173 0.594464 Vib (V=0) 5 0.167650D+01 0.224405 0.516711 Vib (V=0) 6 0.152258D+01 0.182580 0.420407 Vib (V=0) 7 0.145334D+01 0.162368 0.373866 Vib (V=0) 8 0.124014D+01 0.093469 0.215221 Vib (V=0) 9 0.117730D+01 0.070888 0.163225 Vib (V=0) 10 0.113062D+01 0.053315 0.122763 Vib (V=0) 11 0.110240D+01 0.042339 0.097490 Vib (V=0) 12 0.107583D+01 0.031743 0.073091 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105832D+01 0.024617 0.056682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015130 13.850349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156001 -0.000001418 0.000048863 2 6 0.000053347 -0.000079408 -0.000147472 3 1 0.000015029 0.000027546 0.000009560 4 1 0.000004862 0.000004932 -0.000005147 5 6 0.000053347 -0.000079408 0.000147472 6 6 -0.000156001 -0.000001418 -0.000048863 7 1 0.000004862 0.000004932 0.000005147 8 1 0.000015029 0.000027546 -0.000009560 9 6 -0.000001243 -0.000022741 0.000016824 10 1 -0.000010768 -0.000000404 0.000014092 11 1 0.000002324 -0.000001730 -0.000019894 12 6 -0.000001243 -0.000022741 -0.000016824 13 1 -0.000010768 -0.000000404 -0.000014092 14 1 0.000002324 -0.000001730 0.000019894 15 6 0.000052903 0.000022383 0.000069153 16 6 0.000052903 0.000022383 -0.000069153 17 1 0.000019086 0.000055307 0.000030381 18 1 0.000019086 0.000055307 -0.000030381 19 6 0.000026065 0.000002896 -0.000051037 20 6 0.000026065 0.000002896 0.000051037 21 8 -0.000012551 -0.000024525 0.000000000 22 8 0.000000671 0.000004899 0.000007860 23 8 0.000000671 0.000004899 -0.000007860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156001 RMS 0.000047084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102359 RMS 0.000020651 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 --- -0.06209 0.00092 0.00263 0.00656 0.00733 Eigenvalues --- 0.00816 0.00981 0.01139 0.01259 0.01489 Eigenvalues --- 0.01609 0.01775 0.02127 0.02240 0.02267 Eigenvalues --- 0.02536 0.02647 0.03222 0.03340 0.03473 Eigenvalues --- 0.03497 0.03685 0.03720 0.03777 0.04420 Eigenvalues --- 0.04543 0.04907 0.05734 0.05812 0.06193 Eigenvalues --- 0.06451 0.08528 0.10443 0.11019 0.11158 Eigenvalues --- 0.11941 0.13639 0.15132 0.16520 0.23260 Eigenvalues --- 0.28656 0.29068 0.29124 0.29640 0.32786 Eigenvalues --- 0.32846 0.34149 0.34418 0.35234 0.35554 Eigenvalues --- 0.35652 0.36190 0.36856 0.37179 0.38936 Eigenvalues --- 0.39813 0.41078 0.49396 0.53194 0.59901 Eigenvalues --- 0.66830 1.17463 1.18320 Eigenvectors required to have negative eigenvalues: R11 R4 R19 R6 R1 1 0.54665 0.54665 -0.13873 0.12432 -0.12310 R7 D77 D75 D30 D4 1 -0.12310 0.12197 -0.12197 -0.11784 0.11784 Angle between quadratic step and forces= 71.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047573 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 8.02D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00010 0.00000 0.00004 0.00004 2.63249 R2 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R3 2.81676 0.00000 0.00000 -0.00007 -0.00007 2.81670 R4 4.08619 -0.00009 0.00000 0.00013 0.00013 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64050 -0.00009 0.00000 -0.00009 -0.00009 2.64040 R7 2.63245 0.00010 0.00000 0.00004 0.00004 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81676 0.00000 0.00000 -0.00007 -0.00007 2.81670 R11 4.08619 -0.00009 0.00000 0.00013 0.00013 4.08632 R12 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R14 2.87800 0.00003 0.00000 -0.00001 -0.00001 2.87799 R15 4.22025 -0.00002 0.00000 -0.00250 -0.00250 4.21775 R16 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R18 4.22025 -0.00002 0.00000 -0.00250 -0.00250 4.21775 R19 2.66165 0.00009 0.00000 0.00001 0.00001 2.66166 R20 2.06528 0.00002 0.00000 0.00006 0.00006 2.06534 R21 2.81422 0.00002 0.00000 0.00001 0.00001 2.81424 R22 2.06528 0.00002 0.00000 0.00006 0.00006 2.06534 R23 2.81422 0.00002 0.00000 0.00001 0.00001 2.81424 R24 2.66249 0.00004 0.00000 0.00006 0.00006 2.66255 R25 2.30655 0.00001 0.00000 -0.00001 -0.00001 2.30654 R26 2.66249 0.00004 0.00000 0.00006 0.00006 2.66255 R27 2.30655 0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A2 2.09277 0.00000 0.00000 0.00026 0.00026 2.09302 A3 1.68941 -0.00003 0.00000 -0.00080 -0.00080 1.68861 A4 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A5 1.71025 0.00001 0.00000 0.00084 0.00084 1.71109 A6 1.65536 0.00002 0.00000 -0.00016 -0.00016 1.65520 A7 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10716 A8 2.06313 0.00001 0.00000 0.00014 0.00014 2.06326 A9 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A10 2.06313 0.00001 0.00000 0.00014 0.00014 2.06326 A11 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A12 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10716 A13 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A14 2.09277 0.00000 0.00000 0.00026 0.00026 2.09302 A15 1.68941 -0.00003 0.00000 -0.00080 -0.00080 1.68861 A16 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A17 1.71025 0.00001 0.00000 0.00084 0.00084 1.71109 A18 1.65536 0.00002 0.00000 -0.00016 -0.00016 1.65520 A19 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A20 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A21 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A22 1.85781 -0.00001 0.00000 -0.00011 -0.00011 1.85771 A23 1.90360 0.00000 0.00000 0.00018 0.00018 1.90377 A24 1.91915 0.00000 0.00000 -0.00026 -0.00026 1.91890 A25 1.74432 -0.00002 0.00000 -0.00004 -0.00004 1.74428 A26 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A27 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A28 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A29 1.90360 0.00000 0.00000 0.00018 0.00018 1.90377 A30 1.91915 0.00000 0.00000 -0.00026 -0.00026 1.91890 A31 1.85781 -0.00001 0.00000 -0.00011 -0.00011 1.85771 A32 1.74432 -0.00002 0.00000 -0.00004 -0.00004 1.74428 A33 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A34 1.54787 -0.00001 0.00000 -0.00116 -0.00116 1.54671 A35 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A36 2.20140 0.00000 0.00000 0.00031 0.00030 2.20170 A37 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A38 2.10314 0.00000 0.00000 0.00015 0.00015 2.10329 A39 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A40 1.54787 -0.00001 0.00000 -0.00116 -0.00116 1.54671 A41 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A42 2.20140 0.00000 0.00000 0.00031 0.00030 2.20170 A43 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A44 2.10314 0.00000 0.00000 0.00015 0.00015 2.10329 A45 1.82454 0.00000 0.00000 0.00098 0.00098 1.82552 A46 1.82454 0.00000 0.00000 0.00098 0.00098 1.82552 A47 1.90278 -0.00002 0.00000 -0.00005 -0.00005 1.90272 A48 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A49 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A50 1.90278 -0.00002 0.00000 -0.00005 -0.00005 1.90272 A51 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A52 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A53 1.88428 0.00003 0.00000 0.00005 0.00005 1.88433 D1 -0.01898 0.00000 0.00000 0.00053 0.00053 -0.01845 D2 2.95270 0.00001 0.00000 0.00087 0.00087 2.95357 D3 2.72273 0.00000 0.00000 0.00065 0.00065 2.72339 D4 -0.58877 0.00002 0.00000 0.00100 0.00100 -0.58778 D5 -1.82220 0.00000 0.00000 0.00004 0.00004 -1.82216 D6 1.14948 0.00002 0.00000 0.00038 0.00038 1.14986 D7 -1.54357 -0.00002 0.00000 -0.00128 -0.00128 -1.54484 D8 2.72332 -0.00001 0.00000 -0.00118 -0.00118 2.72214 D9 0.56316 -0.00002 0.00000 -0.00095 -0.00095 0.56220 D10 1.21248 -0.00001 0.00000 -0.00114 -0.00114 1.21134 D11 -0.80381 -0.00001 0.00000 -0.00105 -0.00105 -0.80486 D12 -2.96398 -0.00001 0.00000 -0.00082 -0.00082 -2.96479 D13 2.98198 0.00001 0.00000 -0.00030 -0.00030 2.98168 D14 0.96569 0.00002 0.00000 -0.00020 -0.00020 0.96548 D15 -1.19448 0.00001 0.00000 0.00002 0.00002 -1.19446 D16 -1.00383 -0.00001 0.00000 -0.00019 -0.00019 -1.00402 D17 3.05073 0.00000 0.00000 -0.00008 -0.00008 3.05064 D18 0.94302 0.00000 0.00000 -0.00004 -0.00004 0.94299 D19 -3.12715 -0.00001 0.00000 -0.00013 -0.00013 -3.12728 D20 0.92741 0.00000 0.00000 -0.00003 -0.00003 0.92739 D21 -1.18029 0.00000 0.00000 0.00002 0.00002 -1.18027 D22 1.10682 -0.00001 0.00000 -0.00009 -0.00009 1.10674 D23 -1.12180 0.00000 0.00000 0.00001 0.00002 -1.12178 D24 3.05368 -0.00001 0.00000 0.00006 0.00006 3.05374 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97239 -0.00002 0.00000 -0.00034 -0.00034 -2.97273 D27 2.97239 0.00002 0.00000 0.00034 0.00034 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95270 -0.00001 0.00000 -0.00087 -0.00087 -2.95357 D30 0.58877 -0.00002 0.00000 -0.00100 -0.00100 0.58778 D31 -1.14948 -0.00002 0.00000 -0.00038 -0.00038 -1.14986 D32 0.01898 0.00000 0.00000 -0.00053 -0.00053 0.01845 D33 -2.72273 0.00000 0.00000 -0.00065 -0.00065 -2.72339 D34 1.82220 0.00000 0.00000 -0.00004 -0.00004 1.82216 D35 -0.56316 0.00002 0.00000 0.00095 0.00095 -0.56220 D36 1.54357 0.00002 0.00000 0.00128 0.00128 1.54484 D37 -2.72332 0.00001 0.00000 0.00118 0.00118 -2.72214 D38 2.96398 0.00001 0.00000 0.00082 0.00082 2.96479 D39 -1.21248 0.00001 0.00000 0.00114 0.00114 -1.21134 D40 0.80381 0.00001 0.00000 0.00105 0.00105 0.80486 D41 1.19448 -0.00001 0.00000 -0.00002 -0.00002 1.19446 D42 -2.98198 -0.00001 0.00000 0.00030 0.00030 -2.98168 D43 -0.96569 -0.00002 0.00000 0.00020 0.00020 -0.96548 D44 1.00383 0.00001 0.00000 0.00019 0.00019 1.00402 D45 -3.05073 0.00000 0.00000 0.00008 0.00008 -3.05064 D46 -0.94302 0.00000 0.00000 0.00004 0.00004 -0.94299 D47 3.12715 0.00001 0.00000 0.00013 0.00013 3.12728 D48 -0.92741 0.00000 0.00000 0.00003 0.00003 -0.92739 D49 1.18029 0.00000 0.00000 -0.00002 -0.00002 1.18027 D50 -1.10682 0.00001 0.00000 0.00009 0.00009 -1.10674 D51 1.12180 0.00000 0.00000 -0.00001 -0.00002 1.12178 D52 -3.05368 0.00001 0.00000 -0.00006 -0.00006 -3.05374 D53 -0.59037 0.00001 0.00000 0.00039 0.00039 -0.58997 D54 -2.61774 0.00001 0.00000 0.00040 0.00040 -2.61735 D55 1.60582 0.00002 0.00000 0.00038 0.00038 1.60620 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09079 0.00000 0.00000 -0.00025 -0.00025 -2.09103 D58 2.16132 0.00000 0.00000 -0.00008 -0.00008 2.16125 D59 2.09079 0.00000 0.00000 0.00025 0.00025 2.09103 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03108 0.00001 0.00000 0.00017 0.00017 -2.03091 D62 -2.16132 0.00000 0.00000 0.00008 0.00008 -2.16125 D63 2.03108 -0.00001 0.00000 -0.00017 -0.00017 2.03091 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.35029 0.00000 0.00000 -0.00109 -0.00109 -0.35138 D66 0.59037 -0.00001 0.00000 -0.00039 -0.00039 0.58997 D67 -1.60582 -0.00002 0.00000 -0.00038 -0.00038 -1.60620 D68 2.61774 -0.00001 0.00000 -0.00040 -0.00040 2.61735 D69 0.35029 0.00000 0.00000 0.00109 0.00109 0.35138 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77362 0.00001 0.00000 0.00134 0.00134 -1.77228 D72 1.86234 0.00000 0.00000 0.00031 0.00031 1.86265 D73 1.77362 -0.00001 0.00000 -0.00134 -0.00134 1.77228 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64722 -0.00001 0.00000 -0.00103 -0.00103 -2.64825 D76 -1.86234 0.00000 0.00000 -0.00031 -0.00031 -1.86265 D77 2.64722 0.00001 0.00000 0.00103 0.00103 2.64825 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67642 0.00001 0.00000 0.00066 0.00066 0.67708 D80 -1.25963 0.00001 0.00000 0.00140 0.00140 -1.25822 D81 2.43660 0.00000 0.00000 0.00027 0.00027 2.43686 D82 -1.94868 -0.00001 0.00000 -0.00053 -0.00053 -1.94921 D83 1.20304 0.00000 0.00000 -0.00050 -0.00050 1.20254 D84 0.00602 -0.00001 0.00000 -0.00036 -0.00036 0.00566 D85 -3.12545 0.00000 0.00000 -0.00033 -0.00033 -3.12577 D86 2.68670 0.00000 0.00000 0.00066 0.00066 2.68735 D87 -0.44477 0.00001 0.00000 0.00069 0.00069 -0.44408 D88 -0.67642 -0.00001 0.00000 -0.00066 -0.00066 -0.67708 D89 1.25963 -0.00001 0.00000 -0.00140 -0.00140 1.25822 D90 -2.43660 0.00000 0.00000 -0.00027 -0.00027 -2.43686 D91 1.94868 0.00001 0.00000 0.00053 0.00053 1.94921 D92 -1.20304 0.00000 0.00000 0.00050 0.00050 -1.20254 D93 -0.00602 0.00001 0.00000 0.00036 0.00036 -0.00566 D94 3.12545 0.00000 0.00000 0.00033 0.00033 3.12577 D95 -2.68670 0.00000 0.00000 -0.00066 -0.00066 -2.68735 D96 0.44477 -0.00001 0.00000 -0.00069 -0.00069 0.44408 D97 0.00979 -0.00001 0.00000 -0.00058 -0.00058 0.00921 D98 -3.12379 -0.00001 0.00000 -0.00056 -0.00056 -3.12435 D99 -0.00979 0.00001 0.00000 0.00058 0.00058 -0.00921 D100 3.12379 0.00001 0.00000 0.00056 0.00056 3.12435 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-3.346433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RAM1|ZDO|C10H10O3|STH13|08-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,0.3062754291,1.3000970117,1.3571054264|C,1.44 0759145,0.831148337,0.6986452651|H,0.1989379626,1.1504487787,2.4439731 575|H,2.2450389326,0.32559099,1.2544598226|C,1.440759145,0.8311483382, -0.6986452636|C,0.3062754291,1.3000970141,-1.3571054241|H,2.2450389326 ,0.3255909922,-1.254459822|H,0.1989379626,1.1504487831,-2.4439731555|C ,-0.4942475625,2.4074303494,0.7614853606|H,-0.0555397544,3.3771379205, 1.1293806468|H,-1.5485907331,2.3700680635,1.1446290155|C,-0.4942475625 ,2.4074303507,-0.7614853563|H,-0.0555397544,3.3771379225,-1.1293806408 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:37:35 2015.