Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9968. 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_A.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1486 1.39777 1.36298 C 0.67008 2.28901 0.70723 H -0.04635 1.22573 2.44703 H 1.4343 2.86619 1.24775 C 0.67008 2.28901 -0.70723 C -0.1486 1.39777 -1.36298 H 1.4343 2.86619 -1.24775 H -0.04635 1.22573 -2.44703 C -1.43862 0.96386 0.76085 H -2.23009 1.67648 1.12844 H -1.7292 -0.0513 1.14573 C -1.43862 0.96386 -0.76085 H -2.23009 1.67648 -1.12844 H -1.7292 -0.0513 -1.14573 C 1.11801 -0.30794 0.69547 C 1.11801 -0.30794 -0.69547 H 1.87851 0.10448 1.36137 H 1.87851 0.10448 -1.36137 C 0.23651 -1.42475 -1.13905 C 0.23651 -1.42475 1.13905 O -0.28515 -2.0721 0. O -0.09885 -1.88011 2.21988 O -0.09885 -1.88011 -2.21988 Add virtual bond connecting atoms C15 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4883 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.227 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4145 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3764 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0997 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.4883 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.227 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1267 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1239 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5217 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1267 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1239 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3909 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4903 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0917 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4903 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4102 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4102 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9561 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.7693 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 90.8512 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 115.6425 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.0346 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 98.5349 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 121.2664 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.4515 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 119.4402 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.4515 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 119.4402 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.2664 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 120.9561 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 120.7693 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 90.8512 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 115.6425 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.0346 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 98.5349 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.0077 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.4205 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.8649 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1382 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0419 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0264 calculate D2E/DX2 analytically ! ! A25 A(6,12,9) 113.8649 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 107.0077 calculate D2E/DX2 analytically ! ! A27 A(6,12,14) 110.4205 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0419 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0264 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.1382 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 107.442 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 85.643 calculate D2E/DX2 analytically ! ! A33 A(1,15,20) 98.5313 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.5856 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.3158 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 120.9022 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.442 calculate D2E/DX2 analytically ! ! A38 A(6,16,18) 85.643 calculate D2E/DX2 analytically ! ! A39 A(6,16,19) 98.5313 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 127.5856 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 107.3158 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 120.9022 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 108.8076 calculate D2E/DX2 analytically ! ! A44 A(16,19,23) 134.9157 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2715 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.9157 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.2715 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.7497 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.133 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 168.3012 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 159.677 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -30.8888 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -99.8606 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 69.5736 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -90.982 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 153.9283 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 29.5753 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 70.7974 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -44.2923 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -168.6453 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 172.8851 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 57.7954 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -66.5576 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -59.7285 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 68.3877 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) -170.9887 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 178.9277 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -52.9562 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) 67.6674 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 61.5768 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -170.307 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) -49.6834 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -169.6318 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 169.6318 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -168.3012 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 30.8888 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -69.5736 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 1.133 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -159.677 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 99.8606 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -29.5753 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 90.982 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -153.9283 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 168.6453 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -70.7974 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 44.2923 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 66.5576 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -172.8851 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -57.7954 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 59.7285 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -68.3877 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) 170.9887 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) -178.9277 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) 52.9562 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) -67.6674 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -61.5768 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 170.307 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) 49.6834 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -119.4099 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 124.5645 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,6) 119.4099 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -116.0255 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,6) -124.5645 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 116.0255 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,15,16,18) 98.1255 calculate D2E/DX2 analytically ! ! D64 D(1,15,16,19) -105.1196 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,6) -98.1255 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 156.7549 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,6) 105.1196 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -156.7549 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,20,21) 111.0009 calculate D2E/DX2 analytically ! ! D72 D(1,15,20,22) -69.8907 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -0.3606 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 178.7478 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -158.9844 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 20.1241 calculate D2E/DX2 analytically ! ! D77 D(6,16,19,21) -111.0009 calculate D2E/DX2 analytically ! ! D78 D(6,16,19,23) 69.8907 calculate D2E/DX2 analytically ! ! D79 D(15,16,19,21) 0.3606 calculate D2E/DX2 analytically ! ! D80 D(15,16,19,23) -178.7478 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,21) 158.9844 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,23) -20.1241 calculate D2E/DX2 analytically ! ! D83 D(16,19,21,20) -0.584 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 178.712 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 0.584 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -178.712 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 -0.148603 1.397772 1.362981 2 6 0 0.670075 2.289012 0.707230 3 1 0 -0.046354 1.225732 2.447026 4 1 0 1.434298 2.866186 1.247746 5 6 0 0.670075 2.289012 -0.707230 6 6 0 -0.148603 1.397772 -1.362981 7 1 0 1.434298 2.866186 -1.247746 8 1 0 -0.046354 1.225732 -2.447026 9 6 0 -1.438616 0.963857 0.760851 10 1 0 -2.230093 1.676480 1.128438 11 1 0 -1.729199 -0.051303 1.145730 12 6 0 -1.438616 0.963857 -0.760851 13 1 0 -2.230093 1.676480 -1.128438 14 1 0 -1.729199 -0.051303 -1.145730 15 6 0 1.118006 -0.307940 0.695473 16 6 0 1.118006 -0.307940 -0.695473 17 1 0 1.878507 0.104480 1.361367 18 1 0 1.878507 0.104480 -1.361367 19 6 0 0.236509 -1.424753 -1.139051 20 6 0 0.236509 -1.424753 1.139051 21 8 0 -0.285146 -2.072104 0.000000 22 8 0 -0.098850 -1.880106 2.219880 23 8 0 -0.098850 -1.880106 -2.219880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376427 0.000000 3 H 1.102364 2.161186 0.000000 4 H 2.162197 1.099693 2.514297 0.000000 5 C 2.397982 1.414461 3.404874 2.176948 0.000000 6 C 2.725961 2.397982 3.815259 3.387877 1.376427 7 H 3.387877 2.176948 4.305202 2.495493 1.099693 8 H 3.815259 3.404874 4.894052 4.305202 2.161186 9 C 1.488280 2.491082 2.202308 3.479879 2.890999 10 H 2.113123 2.993925 2.590476 3.854530 3.486524 11 H 2.155296 3.380218 2.481161 4.304633 3.829759 12 C 2.522514 2.890999 3.506772 3.988352 2.491082 13 H 3.258442 3.486524 4.213767 4.526523 2.993925 14 H 3.300262 3.829759 4.167815 4.924245 3.380218 15 C 2.226953 2.635325 2.603041 3.237301 2.985360 16 C 2.958206 2.985360 3.685537 3.735133 2.635325 17 H 2.404534 2.580771 2.478095 2.799509 3.242157 18 H 3.633710 3.242157 4.412047 3.825155 2.580771 19 C 3.791454 4.169986 4.468225 5.054074 3.763841 20 C 2.857465 3.763841 2.969155 4.456307 4.169986 21 O 3.730469 4.520172 4.113476 5.375879 4.520172 22 O 3.388397 4.501211 3.114576 5.081622 5.151773 23 O 4.856321 5.151773 5.606158 6.074724 4.501211 6 7 8 9 10 6 C 0.000000 7 H 2.162197 0.000000 8 H 1.102364 2.514297 0.000000 9 C 2.522514 3.988352 3.506772 0.000000 10 H 3.258442 4.526523 4.213767 1.126671 0.000000 11 H 3.300262 4.924245 4.167815 1.123886 1.799007 12 C 1.488280 3.479879 2.202308 1.521702 2.168797 13 H 2.113123 3.854530 2.590476 2.168797 2.256875 14 H 2.155296 4.304633 2.481161 2.179458 2.899649 15 C 2.958206 3.735133 3.685537 2.856232 3.916012 16 C 2.226953 3.237301 2.603041 3.205412 4.298179 17 H 3.633710 3.825155 4.412047 3.478859 4.405228 18 H 2.404534 2.799509 2.478095 4.030589 5.054791 19 C 2.857465 4.456307 2.969155 3.481542 4.565444 20 C 3.791454 5.054074 4.468225 2.941860 3.962561 21 O 3.730469 5.375879 4.113476 3.335634 4.371279 22 O 4.856321 6.074724 5.606158 3.465814 4.287511 23 O 3.388397 5.081622 3.114576 4.332189 5.329421 11 12 13 14 15 11 H 0.000000 12 C 2.179458 0.000000 13 H 2.899649 1.126671 0.000000 14 H 2.291459 1.123886 1.799007 0.000000 15 C 2.893989 3.205412 4.298179 3.400363 0.000000 16 C 3.400363 2.856232 3.916012 2.893989 1.390946 17 H 3.617501 4.030589 5.054791 4.396061 1.091726 18 H 4.396061 3.478859 4.405228 3.617501 2.231377 19 C 3.312190 2.941860 3.962561 2.398004 2.321592 20 C 2.398004 3.481542 4.565444 3.312190 1.490326 21 O 2.735256 3.335634 4.371279 2.735256 2.358982 22 O 2.675137 4.332189 5.329421 4.162918 2.505248 23 O 4.162918 3.465814 4.287511 2.675137 3.528701 16 17 18 19 20 16 C 0.000000 17 H 2.231377 0.000000 18 H 1.091726 2.722734 0.000000 19 C 1.490326 3.359584 2.254803 0.000000 20 C 2.321592 2.254803 3.359584 2.278102 0.000000 21 O 2.358982 3.357415 3.357415 1.410186 1.410186 22 O 3.528701 2.930114 4.546851 3.406205 1.219838 23 O 2.505248 4.546851 2.930114 1.219838 3.406205 21 22 23 21 O 0.000000 22 O 2.235942 0.000000 23 O 2.235942 4.439760 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 -0.148603 1.397772 1.362981 2 6 0 0.670075 2.289012 0.707230 3 1 0 -0.046354 1.225732 2.447026 4 1 0 1.434298 2.866186 1.247746 5 6 0 0.670075 2.289012 -0.707230 6 6 0 -0.148603 1.397772 -1.362981 7 1 0 1.434298 2.866186 -1.247746 8 1 0 -0.046354 1.225732 -2.447026 9 6 0 -1.438616 0.963857 0.760851 10 1 0 -2.230093 1.676480 1.128438 11 1 0 -1.729199 -0.051303 1.145730 12 6 0 -1.438616 0.963857 -0.760851 13 1 0 -2.230093 1.676480 -1.128438 14 1 0 -1.729199 -0.051303 -1.145730 15 6 0 1.118006 -0.307940 0.695473 16 6 0 1.118006 -0.307940 -0.695473 17 1 0 1.878507 0.104480 1.361367 18 1 0 1.878507 0.104480 -1.361367 19 6 0 0.236509 -1.424753 -1.139051 20 6 0 0.236509 -1.424753 1.139051 21 8 0 -0.285146 -2.072104 0.000000 22 8 0 -0.098850 -1.880106 2.219880 23 8 0 -0.098850 -1.880106 -2.219880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2140970 0.8812901 0.6763193 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 470.4894034091 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= 26 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.522523983714E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 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=1.01D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.71D-03 Max=3.52D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.25D-04 Max=6.41D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.18D-04 Max=1.77D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.49D-05 Max=3.60D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=5.02D-06 Max=6.73D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.13D-06 Max=1.30D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 35 RMS=2.98D-07 Max=4.02D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 23 RMS=5.63D-08 Max=6.45D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=1.32D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=2.31D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55832 -1.45595 -1.44784 -1.37298 -1.23998 Alpha occ. eigenvalues -- -1.18688 -1.18374 -0.97309 -0.89513 -0.86420 Alpha occ. eigenvalues -- -0.83406 -0.81596 -0.68212 -0.66468 -0.65478 Alpha occ. eigenvalues -- -0.64375 -0.63394 -0.59352 -0.58288 -0.57175 Alpha occ. eigenvalues -- -0.55662 -0.55181 -0.54704 -0.53101 -0.51957 Alpha occ. eigenvalues -- -0.47772 -0.46784 -0.45717 -0.45514 -0.44359 Alpha occ. eigenvalues -- -0.43543 -0.42805 -0.37151 -0.34080 Alpha virt. eigenvalues -- -0.04272 -0.01800 0.03648 0.04970 0.06163 Alpha virt. eigenvalues -- 0.06370 0.08810 0.10196 0.11703 0.12000 Alpha virt. eigenvalues -- 0.12535 0.13006 0.13584 0.13805 0.14272 Alpha virt. eigenvalues -- 0.14448 0.15025 0.15244 0.15751 0.15996 Alpha virt. eigenvalues -- 0.16079 0.16655 0.18007 0.18419 0.19261 Alpha virt. eigenvalues -- 0.19410 0.22339 0.22672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148358 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862312 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861786 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148358 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104995 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 0.861786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862312 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148627 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896995 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895065 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148627 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 0.896995 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895065 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.191938 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.191938 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823536 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 3.676944 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676944 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263623 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257633 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257633 Mulliken charges: 1 1 C -0.104995 2 C -0.148358 3 H 0.137688 4 H 0.138214 5 C -0.148358 6 C -0.104995 7 H 0.138214 8 H 0.137688 9 C -0.148627 10 H 0.103005 11 H 0.104935 12 C -0.148627 13 H 0.103005 14 H 0.104935 15 C -0.191938 16 C -0.191938 17 H 0.176464 18 H 0.176464 19 C 0.323056 20 C 0.323056 21 O -0.263623 22 O -0.257633 23 O -0.257633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032693 2 C -0.010144 5 C -0.010144 6 C 0.032693 9 C 0.059313 12 C 0.059313 15 C -0.015474 16 C -0.015474 19 C 0.323056 20 C 0.323056 21 O -0.263623 22 O -0.257633 23 O -0.257633 APT charges: 1 1 C -0.104995 2 C -0.148358 3 H 0.137688 4 H 0.138214 5 C -0.148358 6 C -0.104995 7 H 0.138214 8 H 0.137688 9 C -0.148627 10 H 0.103005 11 H 0.104935 12 C -0.148627 13 H 0.103005 14 H 0.104935 15 C -0.191938 16 C -0.191938 17 H 0.176464 18 H 0.176464 19 C 0.323056 20 C 0.323056 21 O -0.263623 22 O -0.257633 23 O -0.257633 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032693 2 C -0.010144 5 C -0.010144 6 C 0.032693 9 C 0.059313 12 C 0.059313 15 C -0.015474 16 C -0.015474 19 C 0.323056 20 C 0.323056 21 O -0.263623 22 O -0.257633 23 O -0.257633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9180 Y= 4.8772 Z= 0.0000 Tot= 5.2407 N-N= 4.704894034091D+02 E-N=-8.430490714374D+02 KE=-4.715657012162D+01 Symmetry A' KE=-2.851531100610D+01 Symmetry A" KE=-1.864125911552D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.557 14.399 79.292 0.000 0.000 118.939 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 -0.008436468 0.011388526 0.004430235 2 6 -0.000008409 -0.000000869 0.000269331 3 1 -0.000009324 0.000003383 0.000004779 4 1 0.000000931 -0.000002079 -0.000003569 5 6 -0.000008409 -0.000000869 -0.000269331 6 6 -0.008436468 0.011388526 -0.004430235 7 1 0.000000931 -0.000002079 0.000003569 8 1 -0.000009324 0.000003383 -0.000004779 9 6 0.000002621 0.000018631 -0.000101871 10 1 0.000004238 -0.000001600 0.000020562 11 1 -0.000018787 -0.000023923 0.000022832 12 6 0.000002621 0.000018631 0.000101871 13 1 0.000004238 -0.000001600 -0.000020562 14 1 -0.000018787 -0.000023923 -0.000022832 15 6 0.008469806 -0.011384360 -0.004475182 16 6 0.008469806 -0.011384360 0.004475182 17 1 -0.000009864 -0.000017005 0.000012786 18 1 -0.000009864 -0.000017005 -0.000012786 19 6 -0.000022741 -0.000008419 0.000068260 20 6 -0.000022741 -0.000008419 -0.000068260 21 8 0.000091848 0.000059310 0.000000000 22 8 -0.000017926 -0.000001939 0.000039422 23 8 -0.000017926 -0.000001939 -0.000039422 ------------------------------------------------------------------- Cartesian Forces: Max 0.011388526 RMS 0.003579195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014542516 RMS 0.001644368 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 --- -0.02870 0.00191 0.00357 0.00821 0.01007 Eigenvalues --- 0.01125 0.01197 0.01338 0.01725 0.01790 Eigenvalues --- 0.02226 0.02493 0.02641 0.03127 0.03219 Eigenvalues --- 0.03300 0.03439 0.03471 0.03733 0.03818 Eigenvalues --- 0.03947 0.04488 0.05075 0.05116 0.06659 Eigenvalues --- 0.06803 0.07262 0.07785 0.08059 0.08516 Eigenvalues --- 0.09321 0.11087 0.11093 0.11477 0.12474 Eigenvalues --- 0.13275 0.14177 0.16721 0.17154 0.26166 Eigenvalues --- 0.30803 0.31381 0.31602 0.32247 0.33433 Eigenvalues --- 0.34387 0.35282 0.35325 0.35636 0.36346 Eigenvalues --- 0.37321 0.38049 0.38579 0.39680 0.40923 Eigenvalues --- 0.41735 0.43725 0.50264 0.57301 0.62889 Eigenvalues --- 0.69211 1.17734 1.18706 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.51650 -0.51650 0.17615 -0.17615 0.14396 D82 D75 D81 D4 D30 1 -0.14396 0.14377 -0.14377 -0.14158 0.14158 RFO step: Lambda0=6.688759559D-03 Lambda=-2.63837195D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02595769 RMS(Int)= 0.00134219 Iteration 2 RMS(Cart)= 0.00119822 RMS(Int)= 0.00070588 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00070587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070587 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60107 0.00026 0.00000 0.03388 0.03416 2.63523 R2 2.08317 0.00000 0.00000 -0.00016 -0.00016 2.08300 R3 2.81244 0.00022 0.00000 0.00338 0.00343 2.81587 R4 4.20833 0.01454 0.00000 -0.13596 -0.13617 4.07216 R5 2.07812 0.00000 0.00000 -0.00034 -0.00034 2.07778 R6 2.67294 0.00082 0.00000 -0.03456 -0.03398 2.63896 R7 2.60107 0.00026 0.00000 0.03388 0.03416 2.63523 R8 2.07812 0.00000 0.00000 -0.00034 -0.00034 2.07778 R9 2.08317 0.00000 0.00000 -0.00016 -0.00016 2.08300 R10 2.81244 0.00022 0.00000 0.00338 0.00343 2.81587 R11 4.20833 0.01454 0.00000 -0.13596 -0.13617 4.07216 R12 2.12910 0.00000 0.00000 -0.00097 -0.00097 2.12813 R13 2.12384 0.00003 0.00000 0.00004 0.00004 2.12388 R14 2.87560 0.00046 0.00000 0.00106 0.00118 2.87678 R15 2.12910 0.00000 0.00000 -0.00097 -0.00097 2.12813 R16 2.12384 0.00003 0.00000 0.00004 0.00004 2.12388 R17 2.62851 -0.00103 0.00000 0.03605 0.03599 2.66449 R18 2.06306 -0.00001 0.00000 0.00172 0.00172 2.06479 R19 2.81631 0.00000 0.00000 -0.00489 -0.00471 2.81160 R20 2.06306 -0.00001 0.00000 0.00172 0.00172 2.06479 R21 2.81631 0.00000 0.00000 -0.00489 -0.00471 2.81160 R22 2.66487 -0.00011 0.00000 -0.00084 -0.00135 2.66351 R23 2.30516 0.00004 0.00000 0.00148 0.00148 2.30664 R24 2.66487 -0.00011 0.00000 -0.00084 -0.00135 2.66351 R25 2.30516 0.00004 0.00000 0.00148 0.00148 2.30664 A1 2.11108 0.00019 0.00000 -0.00775 -0.00843 2.10265 A2 2.10782 -0.00044 0.00000 -0.02183 -0.02398 2.08384 A3 1.58565 0.00025 0.00000 0.04146 0.04203 1.62768 A4 2.01834 0.00021 0.00000 0.00447 0.00366 2.02201 A5 1.69357 -0.00045 0.00000 0.00657 0.00627 1.69984 A6 1.71976 0.00028 0.00000 0.02847 0.02923 1.74899 A7 2.11650 -0.00011 0.00000 -0.00919 -0.00890 2.10760 A8 2.06737 0.00021 0.00000 -0.00768 -0.00829 2.05908 A9 2.08463 -0.00006 0.00000 0.01762 0.01794 2.10256 A10 2.06737 0.00021 0.00000 -0.00768 -0.00829 2.05908 A11 2.08463 -0.00006 0.00000 0.01762 0.01794 2.10256 A12 2.11650 -0.00011 0.00000 -0.00919 -0.00890 2.10760 A13 2.11108 0.00019 0.00000 -0.00775 -0.00843 2.10265 A14 2.10782 -0.00044 0.00000 -0.02183 -0.02398 2.08384 A15 1.58565 0.00025 0.00000 0.04146 0.04203 1.62768 A16 2.01834 0.00021 0.00000 0.00447 0.00366 2.02201 A17 1.69357 -0.00045 0.00000 0.00657 0.00627 1.69984 A18 1.71976 0.00028 0.00000 0.02847 0.02923 1.74899 A19 1.86764 -0.00009 0.00000 0.00492 0.00507 1.87271 A20 1.92720 -0.00009 0.00000 -0.00180 -0.00167 1.92554 A21 1.98732 0.00027 0.00000 -0.00801 -0.00850 1.97881 A22 1.85246 0.00004 0.00000 0.00299 0.00292 1.85538 A23 1.90314 -0.00026 0.00000 0.00148 0.00144 1.90458 A24 1.92032 0.00011 0.00000 0.00133 0.00164 1.92196 A25 1.98732 0.00027 0.00000 -0.00801 -0.00850 1.97881 A26 1.86764 -0.00009 0.00000 0.00492 0.00507 1.87271 A27 1.92720 -0.00009 0.00000 -0.00180 -0.00167 1.92554 A28 1.90314 -0.00026 0.00000 0.00148 0.00144 1.90458 A29 1.92032 0.00011 0.00000 0.00133 0.00164 1.92196 A30 1.85246 0.00004 0.00000 0.00299 0.00292 1.85538 A31 1.87522 -0.00070 0.00000 0.00100 0.00074 1.87595 A32 1.49475 0.00029 0.00000 0.08570 0.08682 1.58158 A33 1.71970 0.00027 0.00000 0.01795 0.01805 1.73775 A34 2.22679 0.00003 0.00000 -0.03091 -0.03372 2.19307 A35 1.87301 0.00012 0.00000 -0.00561 -0.00588 1.86713 A36 2.11014 -0.00010 0.00000 -0.00880 -0.01281 2.09733 A37 1.87522 -0.00070 0.00000 0.00100 0.00074 1.87595 A38 1.49475 0.00029 0.00000 0.08570 0.08682 1.58158 A39 1.71970 0.00027 0.00000 0.01795 0.01805 1.73775 A40 2.22679 0.00003 0.00000 -0.03091 -0.03372 2.19307 A41 1.87301 0.00012 0.00000 -0.00561 -0.00588 1.86713 A42 2.11014 -0.00010 0.00000 -0.00880 -0.01281 2.09733 A43 1.89905 -0.00006 0.00000 0.00418 0.00459 1.90365 A44 2.35472 0.00002 0.00000 -0.00081 -0.00104 2.35368 A45 2.02932 0.00004 0.00000 -0.00324 -0.00347 2.02585 A46 1.89905 -0.00006 0.00000 0.00418 0.00459 1.90365 A47 2.35472 0.00002 0.00000 -0.00081 -0.00104 2.35368 A48 2.02932 0.00004 0.00000 -0.00324 -0.00347 2.02585 A49 1.88059 -0.00013 0.00000 0.00275 0.00240 1.88299 D1 -0.01977 -0.00001 0.00000 0.00192 0.00163 -0.01814 D2 2.93741 0.00026 0.00000 0.00842 0.00820 2.94561 D3 2.78689 -0.00008 0.00000 -0.08601 -0.08563 2.70126 D4 -0.53911 0.00019 0.00000 -0.07951 -0.07907 -0.61818 D5 -1.74290 0.00035 0.00000 -0.03020 -0.03014 -1.77303 D6 1.21429 0.00062 0.00000 -0.02369 -0.02357 1.19071 D7 -1.58794 0.00004 0.00000 0.07544 0.07524 -1.51269 D8 2.68656 0.00010 0.00000 0.07009 0.06982 2.75638 D9 0.51619 -0.00018 0.00000 0.07578 0.07530 0.59149 D10 1.23565 -0.00002 0.00000 -0.00996 -0.01003 1.22562 D11 -0.77305 0.00004 0.00000 -0.01531 -0.01544 -0.78849 D12 -2.94342 -0.00024 0.00000 -0.00962 -0.00996 -2.95338 D13 3.01741 -0.00033 0.00000 0.01355 0.01372 3.03113 D14 1.00872 -0.00028 0.00000 0.00820 0.00830 1.01702 D15 -1.16165 -0.00056 0.00000 0.01389 0.01378 -1.14787 D16 -1.04246 0.00018 0.00000 0.00745 0.00751 -1.03495 D17 1.19359 0.00020 0.00000 0.00398 0.00407 1.19766 D18 -2.98432 0.00014 0.00000 0.00616 0.00648 -2.97784 D19 3.12288 -0.00001 0.00000 0.00832 0.00817 3.13105 D20 -0.92426 0.00001 0.00000 0.00484 0.00473 -0.91953 D21 1.18102 -0.00005 0.00000 0.00703 0.00714 1.18816 D22 1.07472 -0.00019 0.00000 -0.00400 -0.00393 1.07079 D23 -2.97242 -0.00016 0.00000 -0.00747 -0.00737 -2.97979 D24 -0.86714 -0.00023 0.00000 -0.00529 -0.00496 -0.87210 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.96063 -0.00026 0.00000 -0.00354 -0.00365 -2.96428 D27 2.96063 0.00026 0.00000 0.00354 0.00365 2.96428 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.93741 -0.00026 0.00000 -0.00842 -0.00820 -2.94561 D30 0.53911 -0.00019 0.00000 0.07951 0.07907 0.61818 D31 -1.21429 -0.00062 0.00000 0.02369 0.02357 -1.19071 D32 0.01977 0.00001 0.00000 -0.00192 -0.00163 0.01814 D33 -2.78689 0.00008 0.00000 0.08601 0.08563 -2.70126 D34 1.74290 -0.00035 0.00000 0.03020 0.03014 1.77303 D35 -0.51619 0.00018 0.00000 -0.07578 -0.07530 -0.59149 D36 1.58794 -0.00004 0.00000 -0.07544 -0.07524 1.51269 D37 -2.68656 -0.00010 0.00000 -0.07009 -0.06982 -2.75638 D38 2.94342 0.00024 0.00000 0.00962 0.00996 2.95338 D39 -1.23565 0.00002 0.00000 0.00996 0.01003 -1.22562 D40 0.77305 -0.00004 0.00000 0.01531 0.01544 0.78849 D41 1.16165 0.00056 0.00000 -0.01389 -0.01378 1.14787 D42 -3.01741 0.00033 0.00000 -0.01355 -0.01372 -3.03113 D43 -1.00872 0.00028 0.00000 -0.00820 -0.00830 -1.01702 D44 1.04246 -0.00018 0.00000 -0.00745 -0.00751 1.03495 D45 -1.19359 -0.00020 0.00000 -0.00398 -0.00407 -1.19766 D46 2.98432 -0.00014 0.00000 -0.00616 -0.00648 2.97784 D47 -3.12288 0.00001 0.00000 -0.00832 -0.00817 -3.13105 D48 0.92426 -0.00001 0.00000 -0.00484 -0.00473 0.91953 D49 -1.18102 0.00005 0.00000 -0.00703 -0.00714 -1.18816 D50 -1.07472 0.00019 0.00000 0.00400 0.00393 -1.07079 D51 2.97242 0.00016 0.00000 0.00747 0.00737 2.97979 D52 0.86714 0.00023 0.00000 0.00529 0.00496 0.87210 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08410 0.00012 0.00000 -0.00212 -0.00196 -2.08605 D55 2.17406 0.00017 0.00000 -0.00732 -0.00723 2.16683 D56 2.08410 -0.00012 0.00000 0.00212 0.00196 2.08605 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02503 0.00005 0.00000 -0.00520 -0.00527 -2.03030 D59 -2.17406 -0.00017 0.00000 0.00732 0.00723 -2.16683 D60 2.02503 -0.00005 0.00000 0.00520 0.00527 2.03030 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.71261 -0.00018 0.00000 0.10180 0.10042 1.81303 D64 -1.83468 -0.00007 0.00000 -0.01830 -0.01818 -1.85287 D65 -1.71261 0.00018 0.00000 -0.10180 -0.10042 -1.81303 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.73589 0.00011 0.00000 -0.12010 -0.11860 2.61729 D68 1.83468 0.00007 0.00000 0.01830 0.01818 1.85287 D69 -2.73589 -0.00011 0.00000 0.12010 0.11860 -2.61729 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.93733 -0.00052 0.00000 0.00047 0.00016 1.93749 D72 -1.21982 -0.00043 0.00000 0.01187 0.01159 -1.20823 D73 -0.00629 0.00011 0.00000 -0.00609 -0.00604 -0.01234 D74 3.11974 0.00019 0.00000 0.00531 0.00539 3.12513 D75 -2.77480 -0.00002 0.00000 0.11060 0.11073 -2.66407 D76 0.35123 0.00007 0.00000 0.12201 0.12216 0.47339 D77 -1.93733 0.00052 0.00000 -0.00047 -0.00016 -1.93749 D78 1.21982 0.00043 0.00000 -0.01187 -0.01159 1.20823 D79 0.00629 -0.00011 0.00000 0.00609 0.00604 0.01234 D80 -3.11974 -0.00019 0.00000 -0.00531 -0.00539 -3.12513 D81 2.77480 0.00002 0.00000 -0.11060 -0.11073 2.66407 D82 -0.35123 -0.00007 0.00000 -0.12201 -0.12216 -0.47339 D83 -0.01019 0.00017 0.00000 -0.00990 -0.00986 -0.02005 D84 3.11911 0.00024 0.00000 -0.00089 -0.00083 3.11829 D85 0.01019 -0.00017 0.00000 0.00990 0.00986 0.02005 D86 -3.11911 -0.00024 0.00000 0.00089 0.00083 -3.11829 Item Value Threshold Converged? Maximum Force 0.014543 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.097387 0.001800 NO RMS Displacement 0.026425 0.001200 NO Predicted change in Energy= 2.592511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128743 1.360529 1.352417 2 6 0 0.660102 2.306262 0.698240 3 1 0 -0.022895 1.198607 2.437586 4 1 0 1.385975 2.915534 1.255755 5 6 0 0.660102 2.306262 -0.698240 6 6 0 -0.128743 1.360529 -1.352417 7 1 0 1.385975 2.915534 -1.255755 8 1 0 -0.022895 1.198607 -2.437586 9 6 0 -1.438176 0.965321 0.761163 10 1 0 -2.207630 1.700199 1.130113 11 1 0 -1.752981 -0.041950 1.147779 12 6 0 -1.438176 0.965321 -0.761163 13 1 0 -2.207630 1.700199 -1.130113 14 1 0 -1.752981 -0.041950 -1.147779 15 6 0 1.096340 -0.289798 0.704994 16 6 0 1.096340 -0.289798 -0.704994 17 1 0 1.915347 0.052945 1.341873 18 1 0 1.915347 0.052945 -1.341873 19 6 0 0.234995 -1.422479 -1.139470 20 6 0 0.234995 -1.422479 1.139470 21 8 0 -0.280144 -2.072746 0.000000 22 8 0 -0.099157 -1.885430 2.218330 23 8 0 -0.099157 -1.885430 -2.218330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394501 0.000000 3 H 1.102277 2.172259 0.000000 4 H 2.172959 1.099512 2.515845 0.000000 5 C 2.392045 1.396479 3.395112 2.171681 0.000000 6 C 2.704833 2.392045 3.794936 3.393371 1.394501 7 H 3.393371 2.171681 4.309700 2.511509 1.099512 8 H 3.794936 3.395112 4.875172 4.309700 2.172259 9 C 1.490095 2.490954 2.206317 3.467532 2.886304 10 H 2.118151 2.962720 2.595023 3.795631 3.454573 11 H 2.155684 3.396933 2.489133 4.314094 3.839903 12 C 2.517543 2.886304 3.505629 3.980843 2.490954 13 H 3.255779 3.454573 4.213447 4.481450 2.962720 14 H 3.294856 3.839903 4.169775 4.937279 3.396933 15 C 2.154893 2.632466 2.543602 3.265176 2.983102 16 C 2.908152 2.983102 3.652923 3.768631 2.632466 17 H 2.426560 2.658446 2.503979 2.912398 3.288637 18 H 3.625917 3.288637 4.399276 3.901579 2.658446 19 C 3.753257 4.178684 4.442064 5.087259 3.778744 20 C 2.814744 3.778744 2.936274 4.489613 4.178684 21 O 3.693147 4.532914 4.087757 5.407015 4.532914 22 O 3.359603 4.522989 3.092762 5.116778 5.162667 23 O 4.825698 5.162667 5.585218 6.109348 4.522989 6 7 8 9 10 6 C 0.000000 7 H 2.172959 0.000000 8 H 1.102277 2.515845 0.000000 9 C 2.517543 3.980843 3.505629 0.000000 10 H 3.255779 4.481450 4.213447 1.126157 0.000000 11 H 3.294856 4.937279 4.169775 1.123908 1.800583 12 C 1.490095 3.467532 2.206317 1.522326 2.170030 13 H 2.118151 3.795631 2.595023 2.170030 2.260226 14 H 2.155684 4.314094 2.489133 2.181228 2.903546 15 C 2.908152 3.768631 3.652923 2.828824 3.880339 16 C 2.154893 3.265176 2.543602 3.185704 4.271290 17 H 3.625917 3.901579 4.399276 3.523601 4.444910 18 H 2.426560 2.912398 2.503979 4.062179 5.081643 19 C 2.814744 4.489613 2.936274 3.480444 4.568210 20 C 3.753257 5.087259 4.442064 2.940103 3.964545 21 O 3.693147 5.407015 4.087757 3.339200 4.384914 22 O 4.825698 6.109348 5.585218 3.470315 4.299605 23 O 3.359603 5.116778 3.092762 4.335566 5.339894 11 12 13 14 15 11 H 0.000000 12 C 2.181228 0.000000 13 H 2.903546 1.126157 0.000000 14 H 2.295558 1.123908 1.800583 0.000000 15 C 2.894152 3.185704 4.271290 3.407760 0.000000 16 C 3.407760 2.828824 3.880339 2.894152 1.409989 17 H 3.674684 4.062179 5.081643 4.434411 1.092639 18 H 4.434411 3.523601 4.444910 3.674684 2.231124 19 C 3.330078 2.940103 3.964545 2.420326 2.329577 20 C 2.420326 3.480444 4.568210 3.330078 1.487833 21 O 2.758764 3.339200 4.384914 2.758764 2.360218 22 O 2.698079 4.335566 5.339894 4.179024 2.503086 23 O 4.179024 3.470315 4.299605 2.698079 3.538514 16 17 18 19 20 16 C 0.000000 17 H 2.231124 0.000000 18 H 1.092639 2.683746 0.000000 19 C 1.487833 3.340288 2.245312 0.000000 20 C 2.329577 2.245312 3.340288 2.278940 0.000000 21 O 2.360218 3.337570 3.337570 1.409471 1.409471 22 O 3.538514 2.929796 4.526651 3.405995 1.220623 23 O 2.503086 4.526651 2.929796 1.220623 3.405995 21 22 23 21 O 0.000000 22 O 2.233570 0.000000 23 O 2.233570 4.436660 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 -0.129254 1.361023 1.352417 2 6 0 0.658514 2.307654 0.698240 3 1 0 -0.023221 1.199222 2.437586 4 1 0 1.383691 2.917752 1.255755 5 6 0 0.658514 2.307654 -0.698240 6 6 0 -0.129254 1.361023 -1.352417 7 1 0 1.383691 2.917752 -1.255755 8 1 0 -0.023221 1.199222 -2.437586 9 6 0 -1.438235 0.964323 0.761163 10 1 0 -2.208526 1.698323 1.130113 11 1 0 -1.751892 -0.043306 1.147779 12 6 0 -1.438235 0.964323 -0.761163 13 1 0 -2.208526 1.698323 -1.130113 14 1 0 -1.751892 -0.043306 -1.147779 15 6 0 1.097709 -0.287908 0.704994 16 6 0 1.097709 -0.287908 -0.704994 17 1 0 1.916325 0.055769 1.341873 18 1 0 1.916325 0.055769 -1.341873 19 6 0 0.237656 -1.421569 -1.139470 20 6 0 0.237656 -1.421569 1.139470 21 8 0 -0.276742 -2.072423 0.000000 22 8 0 -0.095969 -1.884901 2.218330 23 8 0 -0.095969 -1.884901 -2.218330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220707 0.8834127 0.6769172 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 470.8498904426 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_A.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001032 Ang= -0.12 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= 30 Cut=1.00D-07 Err=8.38D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504780132743E-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 -0.000442192 -0.004615514 0.001313868 2 6 0.002971981 0.002274586 -0.004436139 3 1 -0.000134939 0.000184135 0.000222383 4 1 -0.000267542 0.000338335 -0.000057102 5 6 0.002971981 0.002274586 0.004436139 6 6 -0.000442192 -0.004615514 -0.001313868 7 1 -0.000267542 0.000338335 0.000057102 8 1 -0.000134939 0.000184135 -0.000222383 9 6 -0.000540492 0.000031887 -0.000097193 10 1 -0.000074062 -0.000080130 0.000020614 11 1 0.000139933 -0.000031345 -0.000112309 12 6 -0.000540492 0.000031887 0.000097193 13 1 -0.000074062 -0.000080130 -0.000020614 14 1 0.000139933 -0.000031345 0.000112309 15 6 -0.001650738 0.002376390 0.005289055 16 6 -0.001650738 0.002376390 -0.005289055 17 1 0.000223877 0.000178217 0.000225696 18 1 0.000223877 0.000178217 -0.000225696 19 6 -0.000111273 -0.000718859 -0.000396497 20 6 -0.000111273 -0.000718859 0.000396497 21 8 -0.000050733 -0.000094515 0.000000000 22 8 -0.000089188 0.000109555 0.000032660 23 8 -0.000089188 0.000109555 -0.000032660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289055 RMS 0.001657147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314752 RMS 0.000711383 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 --- -0.04800 0.00191 0.00357 0.00851 0.01006 Eigenvalues --- 0.01125 0.01216 0.01337 0.01723 0.01783 Eigenvalues --- 0.02232 0.02492 0.02698 0.03123 0.03216 Eigenvalues --- 0.03305 0.03438 0.03470 0.03731 0.03832 Eigenvalues --- 0.03943 0.04470 0.05062 0.05101 0.06651 Eigenvalues --- 0.07163 0.07261 0.07790 0.08059 0.08551 Eigenvalues --- 0.09315 0.11090 0.11092 0.11473 0.12485 Eigenvalues --- 0.13255 0.14170 0.16717 0.17145 0.26143 Eigenvalues --- 0.30797 0.31381 0.31601 0.32245 0.33432 Eigenvalues --- 0.34371 0.35281 0.35324 0.35635 0.36345 Eigenvalues --- 0.37320 0.38040 0.38578 0.39674 0.40915 Eigenvalues --- 0.41597 0.43716 0.50207 0.57273 0.62873 Eigenvalues --- 0.69005 1.17734 1.18705 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 0.53378 0.53378 -0.16278 0.16278 -0.13972 D82 D81 D75 D4 D30 1 0.13972 0.13730 -0.13730 0.12923 -0.12923 RFO step: Lambda0=4.212705441D-04 Lambda=-2.63610591D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00731582 RMS(Int)= 0.00006416 Iteration 2 RMS(Cart)= 0.00006400 RMS(Int)= 0.00003365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003365 ClnCor: largest displacement from symmetrization is 9.42D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63523 0.00431 0.00000 -0.00149 -0.00147 2.63375 R2 2.08300 0.00018 0.00000 -0.00002 -0.00002 2.08298 R3 2.81587 0.00057 0.00000 -0.00061 -0.00061 2.81526 R4 4.07216 -0.00268 0.00000 0.03552 0.03551 4.10767 R5 2.07778 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R6 2.63896 -0.00233 0.00000 0.00125 0.00130 2.64026 R7 2.63523 0.00431 0.00000 -0.00149 -0.00147 2.63375 R8 2.07778 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R9 2.08300 0.00018 0.00000 -0.00002 -0.00002 2.08298 R10 2.81587 0.00057 0.00000 -0.00061 -0.00061 2.81526 R11 4.07216 -0.00268 0.00000 0.03552 0.03551 4.10767 R12 2.12813 0.00001 0.00000 0.00003 0.00003 2.12816 R13 2.12388 -0.00005 0.00000 0.00018 0.00018 2.12405 R14 2.87678 0.00014 0.00000 -0.00047 -0.00046 2.87632 R15 2.12813 0.00001 0.00000 0.00003 0.00003 2.12816 R16 2.12388 -0.00005 0.00000 0.00018 0.00018 2.12405 R17 2.66449 0.00428 0.00000 -0.00095 -0.00098 2.66351 R18 2.06479 0.00036 0.00000 -0.00007 -0.00007 2.06472 R19 2.81160 0.00055 0.00000 0.00112 0.00112 2.81272 R20 2.06479 0.00036 0.00000 -0.00007 -0.00007 2.06472 R21 2.81160 0.00055 0.00000 0.00112 0.00112 2.81272 R22 2.66351 0.00061 0.00000 0.00032 0.00031 2.66382 R23 2.30664 0.00001 0.00000 -0.00026 -0.00026 2.30639 R24 2.66351 0.00061 0.00000 0.00032 0.00031 2.66382 R25 2.30664 0.00001 0.00000 -0.00026 -0.00026 2.30639 A1 2.10265 0.00007 0.00000 0.00017 0.00017 2.10283 A2 2.08384 -0.00007 0.00000 0.00634 0.00619 2.09003 A3 1.62768 0.00000 0.00000 -0.01038 -0.01033 1.61734 A4 2.02201 -0.00001 0.00000 -0.00017 -0.00018 2.02183 A5 1.69984 0.00004 0.00000 0.00445 0.00442 1.70426 A6 1.74899 0.00000 0.00000 -0.00945 -0.00939 1.73960 A7 2.10760 0.00015 0.00000 0.00037 0.00038 2.10797 A8 2.05908 -0.00004 0.00000 0.00309 0.00302 2.06210 A9 2.10256 -0.00006 0.00000 -0.00177 -0.00176 2.10080 A10 2.05908 -0.00004 0.00000 0.00309 0.00302 2.06210 A11 2.10256 -0.00006 0.00000 -0.00177 -0.00176 2.10080 A12 2.10760 0.00015 0.00000 0.00037 0.00038 2.10797 A13 2.10265 0.00007 0.00000 0.00017 0.00017 2.10283 A14 2.08384 -0.00007 0.00000 0.00634 0.00619 2.09003 A15 1.62768 0.00000 0.00000 -0.01038 -0.01033 1.61734 A16 2.02201 -0.00001 0.00000 -0.00017 -0.00018 2.02183 A17 1.69984 0.00004 0.00000 0.00445 0.00442 1.70426 A18 1.74899 0.00000 0.00000 -0.00945 -0.00939 1.73960 A19 1.87271 0.00003 0.00000 0.00007 0.00008 1.87279 A20 1.92554 -0.00011 0.00000 -0.00151 -0.00149 1.92404 A21 1.97881 0.00018 0.00000 0.00294 0.00289 1.98170 A22 1.85538 0.00005 0.00000 -0.00030 -0.00030 1.85507 A23 1.90458 -0.00013 0.00000 0.00039 0.00039 1.90496 A24 1.92196 -0.00002 0.00000 -0.00171 -0.00168 1.92028 A25 1.97881 0.00018 0.00000 0.00294 0.00289 1.98170 A26 1.87271 0.00003 0.00000 0.00007 0.00008 1.87279 A27 1.92554 -0.00011 0.00000 -0.00151 -0.00149 1.92404 A28 1.90458 -0.00013 0.00000 0.00039 0.00039 1.90496 A29 1.92196 -0.00002 0.00000 -0.00171 -0.00168 1.92028 A30 1.85538 0.00005 0.00000 -0.00030 -0.00030 1.85507 A31 1.87595 -0.00014 0.00000 -0.00080 -0.00081 1.87514 A32 1.58158 -0.00012 0.00000 -0.02035 -0.02030 1.56128 A33 1.73775 0.00041 0.00000 0.00164 0.00166 1.73940 A34 2.19307 0.00021 0.00000 0.00696 0.00682 2.19988 A35 1.86713 -0.00041 0.00000 0.00030 0.00029 1.86743 A36 2.09733 0.00016 0.00000 0.00410 0.00398 2.10131 A37 1.87595 -0.00014 0.00000 -0.00080 -0.00081 1.87514 A38 1.58158 -0.00012 0.00000 -0.02035 -0.02030 1.56128 A39 1.73775 0.00041 0.00000 0.00164 0.00166 1.73940 A40 2.19307 0.00021 0.00000 0.00696 0.00682 2.19988 A41 1.86713 -0.00041 0.00000 0.00030 0.00029 1.86743 A42 2.09733 0.00016 0.00000 0.00410 0.00398 2.10131 A43 1.90365 -0.00004 0.00000 -0.00049 -0.00048 1.90316 A44 2.35368 -0.00003 0.00000 -0.00014 -0.00015 2.35353 A45 2.02585 0.00007 0.00000 0.00064 0.00063 2.02649 A46 1.90365 -0.00004 0.00000 -0.00049 -0.00048 1.90316 A47 2.35368 -0.00003 0.00000 -0.00014 -0.00015 2.35353 A48 2.02585 0.00007 0.00000 0.00064 0.00063 2.02649 A49 1.88299 0.00090 0.00000 0.00050 0.00048 1.88347 D1 -0.01814 -0.00010 0.00000 -0.00530 -0.00531 -0.02345 D2 2.94561 0.00023 0.00000 0.00518 0.00520 2.95081 D3 2.70126 -0.00014 0.00000 0.01169 0.01170 2.71297 D4 -0.61818 0.00019 0.00000 0.02218 0.02221 -0.59597 D5 -1.77303 -0.00016 0.00000 -0.00423 -0.00423 -1.77726 D6 1.19071 0.00018 0.00000 0.00626 0.00628 1.19699 D7 -1.51269 -0.00008 0.00000 -0.02354 -0.02355 -1.53625 D8 2.75638 -0.00009 0.00000 -0.02244 -0.02246 2.73391 D9 0.59149 -0.00012 0.00000 -0.02120 -0.02123 0.57026 D10 1.22562 -0.00010 0.00000 -0.00732 -0.00732 1.21831 D11 -0.78849 -0.00011 0.00000 -0.00622 -0.00623 -0.79472 D12 -2.95338 -0.00013 0.00000 -0.00498 -0.00499 -2.95837 D13 3.03113 -0.00006 0.00000 -0.00736 -0.00735 3.02378 D14 1.01702 -0.00007 0.00000 -0.00626 -0.00626 1.01076 D15 -1.14787 -0.00009 0.00000 -0.00501 -0.00503 -1.15290 D16 -1.03495 -0.00008 0.00000 -0.00103 -0.00104 -1.03599 D17 1.19766 0.00006 0.00000 -0.00202 -0.00200 1.19565 D18 -2.97784 0.00025 0.00000 -0.00178 -0.00178 -2.97962 D19 3.13105 -0.00015 0.00000 0.00009 0.00008 3.13113 D20 -0.91953 -0.00001 0.00000 -0.00090 -0.00088 -0.92041 D21 1.18816 0.00017 0.00000 -0.00066 -0.00066 1.18750 D22 1.07079 -0.00015 0.00000 0.00135 0.00135 1.07214 D23 -2.97979 -0.00001 0.00000 0.00036 0.00039 -2.97940 D24 -0.87210 0.00017 0.00000 0.00060 0.00061 -0.87149 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.96428 -0.00035 0.00000 -0.01068 -0.01069 -2.97497 D27 2.96428 0.00035 0.00000 0.01068 0.01069 2.97497 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94561 -0.00023 0.00000 -0.00518 -0.00520 -2.95081 D30 0.61818 -0.00019 0.00000 -0.02218 -0.02221 0.59597 D31 -1.19071 -0.00018 0.00000 -0.00626 -0.00628 -1.19699 D32 0.01814 0.00010 0.00000 0.00530 0.00531 0.02345 D33 -2.70126 0.00014 0.00000 -0.01169 -0.01170 -2.71297 D34 1.77303 0.00016 0.00000 0.00423 0.00423 1.77726 D35 -0.59149 0.00012 0.00000 0.02120 0.02123 -0.57026 D36 1.51269 0.00008 0.00000 0.02354 0.02355 1.53625 D37 -2.75638 0.00009 0.00000 0.02244 0.02246 -2.73391 D38 2.95338 0.00013 0.00000 0.00498 0.00499 2.95837 D39 -1.22562 0.00010 0.00000 0.00732 0.00732 -1.21831 D40 0.78849 0.00011 0.00000 0.00622 0.00623 0.79472 D41 1.14787 0.00009 0.00000 0.00501 0.00503 1.15290 D42 -3.03113 0.00006 0.00000 0.00736 0.00735 -3.02378 D43 -1.01702 0.00007 0.00000 0.00626 0.00626 -1.01076 D44 1.03495 0.00008 0.00000 0.00103 0.00104 1.03599 D45 -1.19766 -0.00006 0.00000 0.00202 0.00200 -1.19565 D46 2.97784 -0.00025 0.00000 0.00178 0.00178 2.97962 D47 -3.13105 0.00015 0.00000 -0.00009 -0.00008 -3.13113 D48 0.91953 0.00001 0.00000 0.00090 0.00088 0.92041 D49 -1.18816 -0.00017 0.00000 0.00066 0.00066 -1.18750 D50 -1.07079 0.00015 0.00000 -0.00135 -0.00135 -1.07214 D51 2.97979 0.00001 0.00000 -0.00036 -0.00039 2.97940 D52 0.87210 -0.00017 0.00000 -0.00060 -0.00061 0.87149 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08605 -0.00006 0.00000 -0.00225 -0.00223 -2.08829 D55 2.16683 -0.00003 0.00000 -0.00114 -0.00114 2.16570 D56 2.08605 0.00006 0.00000 0.00225 0.00223 2.08829 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03030 0.00003 0.00000 0.00110 0.00110 -2.02920 D59 -2.16683 0.00003 0.00000 0.00114 0.00114 -2.16570 D60 2.03030 -0.00003 0.00000 -0.00110 -0.00110 2.02920 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.81303 -0.00017 0.00000 -0.02421 -0.02427 1.78876 D64 -1.85287 -0.00023 0.00000 -0.00165 -0.00165 -1.85452 D65 -1.81303 0.00017 0.00000 0.02421 0.02427 -1.78876 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.61729 -0.00006 0.00000 0.02256 0.02262 2.63991 D68 1.85287 0.00023 0.00000 0.00165 0.00165 1.85452 D69 -2.61729 0.00006 0.00000 -0.02256 -0.02262 -2.63991 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.93749 -0.00010 0.00000 0.00281 0.00279 1.94028 D72 -1.20823 -0.00003 0.00000 0.00410 0.00409 -1.20415 D73 -0.01234 0.00002 0.00000 0.00293 0.00293 -0.00941 D74 3.12513 0.00009 0.00000 0.00422 0.00423 3.12935 D75 -2.66407 0.00004 0.00000 -0.01926 -0.01926 -2.68333 D76 0.47339 0.00012 0.00000 -0.01797 -0.01796 0.45543 D77 -1.93749 0.00010 0.00000 -0.00281 -0.00279 -1.94028 D78 1.20823 0.00003 0.00000 -0.00410 -0.00409 1.20415 D79 0.01234 -0.00002 0.00000 -0.00293 -0.00293 0.00941 D80 -3.12513 -0.00009 0.00000 -0.00422 -0.00423 -3.12935 D81 2.66407 -0.00004 0.00000 0.01926 0.01926 2.68333 D82 -0.47339 -0.00012 0.00000 0.01797 0.01796 -0.45543 D83 -0.02005 0.00001 0.00000 0.00476 0.00476 -0.01529 D84 3.11829 0.00007 0.00000 0.00578 0.00578 3.12407 D85 0.02005 -0.00001 0.00000 -0.00476 -0.00476 0.01529 D86 -3.11829 -0.00007 0.00000 -0.00578 -0.00578 -3.12407 Item Value Threshold Converged? Maximum Force 0.004315 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.028944 0.001800 NO RMS Displacement 0.007314 0.001200 NO Predicted change in Energy= 8.007932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133364 1.371484 1.356112 2 6 0 0.667166 2.303829 0.698582 3 1 0 -0.031230 1.213924 2.442268 4 1 0 1.395957 2.911101 1.254413 5 6 0 0.667166 2.303829 -0.698582 6 6 0 -0.133364 1.371484 -1.356112 7 1 0 1.395957 2.911101 -1.254413 8 1 0 -0.031230 1.213924 -2.442268 9 6 0 -1.437782 0.966753 0.761041 10 1 0 -2.214431 1.693836 1.130407 11 1 0 -1.743851 -0.043976 1.145913 12 6 0 -1.437782 0.966753 -0.761041 13 1 0 -2.214431 1.693836 -1.130407 14 1 0 -1.743851 -0.043976 -1.145913 15 6 0 1.098494 -0.296788 0.704734 16 6 0 1.098494 -0.296788 -0.704734 17 1 0 1.905844 0.061892 1.347629 18 1 0 1.905844 0.061892 -1.347629 19 6 0 0.235884 -1.429058 -1.139799 20 6 0 0.235884 -1.429058 1.139799 21 8 0 -0.276660 -2.081148 0.000000 22 8 0 -0.101250 -1.889056 2.218841 23 8 0 -0.101250 -1.889056 -2.218841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393722 0.000000 3 H 1.102267 2.171656 0.000000 4 H 2.172461 1.099483 2.515605 0.000000 5 C 2.394135 1.397165 3.397144 2.171199 0.000000 6 C 2.712223 2.394135 3.803018 3.394714 1.393722 7 H 3.394714 2.171199 4.310768 2.508826 1.099483 8 H 3.803018 3.397144 4.884536 4.310768 2.171656 9 C 1.489773 2.494490 2.205903 3.471884 2.889477 10 H 2.117946 2.976939 2.591846 3.812088 3.467116 11 H 2.154386 3.394892 2.489160 4.313078 3.837623 12 C 2.519454 2.889477 3.507231 3.984045 2.494490 13 H 3.258454 3.467116 4.214343 4.494886 2.976939 14 H 3.295044 3.837623 4.170182 4.934818 3.394892 15 C 2.173683 2.636150 2.564673 3.268207 2.986394 16 C 2.923643 2.986394 3.669080 3.770582 2.636150 17 H 2.423526 2.642323 2.505528 2.895975 3.278351 18 H 3.630925 3.278351 4.409393 3.892120 2.642323 19 C 3.769476 4.183312 4.459586 5.090678 3.783533 20 C 2.833050 3.783533 2.958569 4.493984 4.183312 21 O 3.712175 4.539477 4.108821 5.412370 4.539477 22 O 3.372900 4.525697 3.111802 5.119889 5.165473 23 O 4.838640 5.165473 5.599939 6.111189 4.525697 6 7 8 9 10 6 C 0.000000 7 H 2.172461 0.000000 8 H 1.102267 2.515605 0.000000 9 C 2.519454 3.984045 3.507231 0.000000 10 H 3.258454 4.494886 4.214343 1.126172 0.000000 11 H 3.295044 4.934818 4.170182 1.124001 1.800465 12 C 1.489773 3.471884 2.205903 1.522081 2.170116 13 H 2.117946 3.812088 2.591846 2.170116 2.260813 14 H 2.154386 4.313078 2.489160 2.179844 2.902251 15 C 2.923643 3.770582 3.669080 2.834150 3.888349 16 C 2.173683 3.268207 2.564673 3.190256 4.278528 17 H 3.630925 3.892120 4.409393 3.513218 4.437015 18 H 2.423526 2.895975 2.505528 4.055256 5.077457 19 C 2.833050 4.493984 2.958569 3.486296 4.572783 20 C 3.769476 5.090678 4.459586 2.946952 3.969458 21 O 3.712175 5.412370 4.108821 3.349192 4.391273 22 O 4.838640 6.111189 5.599939 3.473780 4.299691 23 O 3.372900 5.119889 3.111802 4.338394 5.340422 11 12 13 14 15 11 H 0.000000 12 C 2.179844 0.000000 13 H 2.902251 1.126172 0.000000 14 H 2.291825 1.124001 1.800465 0.000000 15 C 2.887469 3.190256 4.278528 3.401137 0.000000 16 C 3.401137 2.834150 3.888349 2.887469 1.409468 17 H 3.656798 4.055256 5.077457 4.421451 1.092602 18 H 4.421451 3.513218 4.437015 3.656798 2.234425 19 C 3.326001 2.946952 3.969458 2.416162 2.329901 20 C 2.416162 3.486296 4.572783 3.326001 1.488427 21 O 2.759680 3.349192 4.391273 2.759680 2.360433 22 O 2.693257 4.338394 5.340422 4.174209 2.503443 23 O 4.174209 3.473780 4.299691 2.693257 3.538643 16 17 18 19 20 16 C 0.000000 17 H 2.234425 0.000000 18 H 1.092602 2.695257 0.000000 19 C 1.488427 3.346490 2.248309 0.000000 20 C 2.329901 2.248309 3.346490 2.279599 0.000000 21 O 2.360433 3.342462 3.342462 1.409633 1.409633 22 O 3.538643 2.931490 4.533688 3.406717 1.220486 23 O 2.503443 4.533688 2.931490 1.220486 3.406717 21 22 23 21 O 0.000000 22 O 2.234037 0.000000 23 O 2.234037 4.437681 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 -0.134689 1.373500 1.356112 2 6 0 0.664624 2.306889 0.698582 3 1 0 -0.032349 1.216073 2.442268 4 1 0 1.392621 2.915111 1.254413 5 6 0 0.664624 2.306889 -0.698582 6 6 0 -0.134689 1.373500 -1.356112 7 1 0 1.392621 2.915111 -1.254413 8 1 0 -0.032349 1.216073 -2.442268 9 6 0 -1.438578 0.967067 0.761041 10 1 0 -2.216175 1.693135 1.130407 11 1 0 -1.743327 -0.044060 1.145913 12 6 0 -1.438578 0.967067 -0.761041 13 1 0 -2.216175 1.693135 -1.130407 14 1 0 -1.743327 -0.044060 -1.145913 15 6 0 1.099345 -0.293163 0.704734 16 6 0 1.099345 -0.293163 -0.704734 17 1 0 1.906227 0.066569 1.347629 18 1 0 1.906227 0.066569 -1.347629 19 6 0 0.238213 -1.426558 -1.139799 20 6 0 0.238213 -1.426558 1.139799 21 8 0 -0.273480 -2.079316 0.000000 22 8 0 -0.098320 -1.886996 2.218841 23 8 0 -0.098320 -1.886996 -2.218841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199960 0.8798580 0.6747554 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 470.4739778021 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_A.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000254 Ang= 0.03 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= 19 Cut=1.00D-07 Err=1.65D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504237700009E-01 A.U. after 13 cycles NFock= 12 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 -0.000339480 0.000701357 0.000023542 2 6 -0.000247836 -0.000145733 0.000525479 3 1 0.000055633 -0.000097002 -0.000051747 4 1 0.000075134 -0.000057229 0.000001442 5 6 -0.000247836 -0.000145733 -0.000525479 6 6 -0.000339480 0.000701357 -0.000023542 7 1 0.000075134 -0.000057229 -0.000001442 8 1 0.000055633 -0.000097002 0.000051747 9 6 0.000103911 -0.000011053 -0.000017058 10 1 -0.000001044 0.000001284 0.000014108 11 1 -0.000013896 -0.000004173 0.000004926 12 6 0.000103911 -0.000011053 0.000017058 13 1 -0.000001044 0.000001284 -0.000014108 14 1 -0.000013896 -0.000004173 -0.000004926 15 6 0.000487925 -0.000663826 -0.000503320 16 6 0.000487925 -0.000663826 0.000503320 17 1 -0.000090881 0.000078590 -0.000020626 18 1 -0.000090881 0.000078590 0.000020626 19 6 -0.000053694 0.000225322 0.000063129 20 6 -0.000053694 0.000225322 -0.000063129 21 8 0.000012108 0.000009913 0.000000000 22 8 0.000018174 -0.000032493 0.000016019 23 8 0.000018174 -0.000032493 -0.000016019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701357 RMS 0.000241287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548320 RMS 0.000088267 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05866 0.00191 0.00357 0.00854 0.01006 Eigenvalues --- 0.01125 0.01292 0.01338 0.01724 0.01879 Eigenvalues --- 0.02242 0.02492 0.02729 0.03123 0.03217 Eigenvalues --- 0.03305 0.03439 0.03471 0.03732 0.03833 Eigenvalues --- 0.03944 0.04476 0.05067 0.05106 0.06654 Eigenvalues --- 0.07261 0.07324 0.07796 0.08059 0.08572 Eigenvalues --- 0.09320 0.11088 0.11091 0.11474 0.12508 Eigenvalues --- 0.13264 0.14172 0.16718 0.17149 0.26151 Eigenvalues --- 0.30799 0.31381 0.31601 0.32246 0.33433 Eigenvalues --- 0.34377 0.35281 0.35324 0.35635 0.36345 Eigenvalues --- 0.37320 0.38043 0.38578 0.39676 0.40919 Eigenvalues --- 0.41629 0.43719 0.50214 0.57285 0.62875 Eigenvalues --- 0.69024 1.17734 1.18705 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 0.53814 0.53814 -0.16249 0.16249 -0.13624 D82 D81 D75 D4 D30 1 0.13624 0.13478 -0.13478 0.12682 -0.12682 RFO step: Lambda0=1.282789369D-05 Lambda=-4.84368691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152478 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00032 0.00000 0.00116 0.00116 2.63491 R2 2.08298 -0.00003 0.00000 -0.00003 -0.00003 2.08295 R3 2.81526 -0.00007 0.00000 0.00000 0.00000 2.81527 R4 4.10767 0.00055 0.00000 -0.00634 -0.00635 4.10132 R5 2.07772 0.00002 0.00000 0.00001 0.00001 2.07773 R6 2.64026 0.00035 0.00000 -0.00075 -0.00075 2.63951 R7 2.63375 -0.00032 0.00000 0.00116 0.00116 2.63491 R8 2.07772 0.00002 0.00000 0.00001 0.00001 2.07773 R9 2.08298 -0.00003 0.00000 -0.00003 -0.00003 2.08295 R10 2.81526 -0.00007 0.00000 0.00000 0.00000 2.81527 R11 4.10767 0.00055 0.00000 -0.00634 -0.00635 4.10132 R12 2.12816 0.00001 0.00000 -0.00001 -0.00001 2.12815 R13 2.12405 0.00001 0.00000 0.00002 0.00002 2.12408 R14 2.87632 0.00001 0.00000 0.00001 0.00001 2.87633 R15 2.12816 0.00001 0.00000 -0.00001 -0.00001 2.12815 R16 2.12405 0.00001 0.00000 0.00002 0.00002 2.12408 R17 2.66351 -0.00036 0.00000 0.00112 0.00112 2.66463 R18 2.06472 -0.00005 0.00000 -0.00003 -0.00003 2.06469 R19 2.81272 -0.00013 0.00000 -0.00043 -0.00043 2.81229 R20 2.06472 -0.00005 0.00000 -0.00003 -0.00003 2.06469 R21 2.81272 -0.00013 0.00000 -0.00043 -0.00043 2.81229 R22 2.66382 -0.00006 0.00000 0.00001 0.00001 2.66383 R23 2.30639 0.00002 0.00000 0.00009 0.00009 2.30648 R24 2.66382 -0.00006 0.00000 0.00001 0.00001 2.66383 R25 2.30639 0.00002 0.00000 0.00009 0.00009 2.30648 A1 2.10283 -0.00001 0.00000 0.00002 0.00002 2.10285 A2 2.09003 0.00002 0.00000 -0.00101 -0.00101 2.08901 A3 1.61734 -0.00001 0.00000 0.00119 0.00119 1.61854 A4 2.02183 0.00001 0.00000 0.00026 0.00026 2.02209 A5 1.70426 -0.00005 0.00000 -0.00171 -0.00171 1.70255 A6 1.73960 0.00001 0.00000 0.00234 0.00235 1.74195 A7 2.10797 0.00000 0.00000 -0.00016 -0.00016 2.10781 A8 2.06210 -0.00002 0.00000 -0.00059 -0.00059 2.06151 A9 2.10080 0.00001 0.00000 0.00047 0.00047 2.10128 A10 2.06210 -0.00002 0.00000 -0.00059 -0.00059 2.06151 A11 2.10080 0.00001 0.00000 0.00047 0.00047 2.10128 A12 2.10797 0.00000 0.00000 -0.00016 -0.00016 2.10781 A13 2.10283 -0.00001 0.00000 0.00002 0.00002 2.10285 A14 2.09003 0.00002 0.00000 -0.00101 -0.00101 2.08901 A15 1.61734 -0.00001 0.00000 0.00119 0.00119 1.61854 A16 2.02183 0.00001 0.00000 0.00026 0.00026 2.02209 A17 1.70426 -0.00005 0.00000 -0.00171 -0.00171 1.70255 A18 1.73960 0.00001 0.00000 0.00234 0.00235 1.74195 A19 1.87279 -0.00001 0.00000 0.00018 0.00018 1.87298 A20 1.92404 0.00001 0.00000 0.00013 0.00013 1.92417 A21 1.98170 0.00000 0.00000 -0.00046 -0.00047 1.98123 A22 1.85507 0.00000 0.00000 -0.00002 -0.00002 1.85505 A23 1.90496 0.00002 0.00000 0.00014 0.00014 1.90511 A24 1.92028 -0.00002 0.00000 0.00006 0.00006 1.92034 A25 1.98170 0.00000 0.00000 -0.00046 -0.00047 1.98123 A26 1.87279 -0.00001 0.00000 0.00018 0.00018 1.87298 A27 1.92404 0.00001 0.00000 0.00013 0.00013 1.92417 A28 1.90496 0.00002 0.00000 0.00014 0.00014 1.90511 A29 1.92028 -0.00002 0.00000 0.00006 0.00006 1.92034 A30 1.85507 0.00000 0.00000 -0.00002 -0.00002 1.85505 A31 1.87514 0.00000 0.00000 0.00004 0.00004 1.87518 A32 1.56128 0.00001 0.00000 0.00329 0.00329 1.56457 A33 1.73940 -0.00010 0.00000 -0.00134 -0.00134 1.73806 A34 2.19988 0.00000 0.00000 -0.00120 -0.00120 2.19869 A35 1.86743 0.00004 0.00000 -0.00015 -0.00015 1.86728 A36 2.10131 0.00000 0.00000 0.00017 0.00017 2.10148 A37 1.87514 0.00000 0.00000 0.00004 0.00004 1.87518 A38 1.56128 0.00001 0.00000 0.00329 0.00329 1.56457 A39 1.73940 -0.00010 0.00000 -0.00134 -0.00134 1.73806 A40 2.19988 0.00000 0.00000 -0.00120 -0.00120 2.19869 A41 1.86743 0.00004 0.00000 -0.00015 -0.00015 1.86728 A42 2.10131 0.00000 0.00000 0.00017 0.00017 2.10148 A43 1.90316 0.00000 0.00000 0.00012 0.00012 1.90328 A44 2.35353 0.00001 0.00000 0.00005 0.00005 2.35358 A45 2.02649 -0.00001 0.00000 -0.00017 -0.00017 2.02632 A46 1.90316 0.00000 0.00000 0.00012 0.00012 1.90328 A47 2.35353 0.00001 0.00000 0.00005 0.00005 2.35358 A48 2.02649 -0.00001 0.00000 -0.00017 -0.00017 2.02632 A49 1.88347 -0.00008 0.00000 0.00004 0.00004 1.88351 D1 -0.02345 0.00000 0.00000 -0.00007 -0.00007 -0.02352 D2 2.95081 -0.00005 0.00000 -0.00187 -0.00187 2.94894 D3 2.71297 0.00006 0.00000 -0.00206 -0.00206 2.71090 D4 -0.59597 0.00001 0.00000 -0.00386 -0.00386 -0.59982 D5 -1.77726 0.00006 0.00000 0.00120 0.00120 -1.77606 D6 1.19699 0.00001 0.00000 -0.00060 -0.00060 1.19640 D7 -1.53625 -0.00002 0.00000 0.00371 0.00371 -1.53254 D8 2.73391 -0.00001 0.00000 0.00356 0.00356 2.73748 D9 0.57026 0.00000 0.00000 0.00372 0.00372 0.57398 D10 1.21831 0.00003 0.00000 0.00177 0.00177 1.22007 D11 -0.79472 0.00004 0.00000 0.00163 0.00162 -0.79309 D12 -2.95837 0.00005 0.00000 0.00178 0.00178 -2.95659 D13 3.02378 -0.00001 0.00000 0.00115 0.00115 3.02493 D14 1.01076 0.00000 0.00000 0.00100 0.00100 1.01176 D15 -1.15290 0.00001 0.00000 0.00116 0.00116 -1.15173 D16 -1.03599 -0.00002 0.00000 -0.00016 -0.00016 -1.03615 D17 1.19565 -0.00003 0.00000 -0.00015 -0.00015 1.19551 D18 -2.97962 -0.00003 0.00000 0.00053 0.00053 -2.97909 D19 3.13113 -0.00001 0.00000 -0.00017 -0.00017 3.13096 D20 -0.92041 -0.00001 0.00000 -0.00016 -0.00016 -0.92056 D21 1.18750 -0.00001 0.00000 0.00052 0.00052 1.18803 D22 1.07214 -0.00001 0.00000 -0.00055 -0.00055 1.07159 D23 -2.97940 -0.00001 0.00000 -0.00055 -0.00054 -2.97994 D24 -0.87149 -0.00002 0.00000 0.00014 0.00013 -0.87135 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97497 0.00005 0.00000 0.00185 0.00185 -2.97312 D27 2.97497 -0.00005 0.00000 -0.00185 -0.00185 2.97312 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95081 0.00005 0.00000 0.00187 0.00187 -2.94894 D30 0.59597 -0.00001 0.00000 0.00386 0.00386 0.59982 D31 -1.19699 -0.00001 0.00000 0.00060 0.00060 -1.19640 D32 0.02345 0.00000 0.00000 0.00007 0.00007 0.02352 D33 -2.71297 -0.00006 0.00000 0.00206 0.00206 -2.71090 D34 1.77726 -0.00006 0.00000 -0.00120 -0.00120 1.77606 D35 -0.57026 0.00000 0.00000 -0.00372 -0.00372 -0.57398 D36 1.53625 0.00002 0.00000 -0.00371 -0.00371 1.53254 D37 -2.73391 0.00001 0.00000 -0.00356 -0.00356 -2.73748 D38 2.95837 -0.00005 0.00000 -0.00178 -0.00178 2.95659 D39 -1.21831 -0.00003 0.00000 -0.00177 -0.00177 -1.22007 D40 0.79472 -0.00004 0.00000 -0.00163 -0.00162 0.79309 D41 1.15290 -0.00001 0.00000 -0.00116 -0.00116 1.15173 D42 -3.02378 0.00001 0.00000 -0.00115 -0.00115 -3.02493 D43 -1.01076 0.00000 0.00000 -0.00100 -0.00100 -1.01176 D44 1.03599 0.00002 0.00000 0.00016 0.00016 1.03615 D45 -1.19565 0.00003 0.00000 0.00015 0.00015 -1.19551 D46 2.97962 0.00003 0.00000 -0.00053 -0.00053 2.97909 D47 -3.13113 0.00001 0.00000 0.00017 0.00017 -3.13096 D48 0.92041 0.00001 0.00000 0.00016 0.00016 0.92056 D49 -1.18750 0.00001 0.00000 -0.00052 -0.00052 -1.18803 D50 -1.07214 0.00001 0.00000 0.00055 0.00055 -1.07159 D51 2.97940 0.00001 0.00000 0.00055 0.00054 2.97994 D52 0.87149 0.00002 0.00000 -0.00014 -0.00013 0.87135 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08829 0.00000 0.00000 -0.00003 -0.00003 -2.08832 D55 2.16570 0.00000 0.00000 -0.00012 -0.00012 2.16558 D56 2.08829 0.00000 0.00000 0.00003 0.00003 2.08832 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02920 0.00000 0.00000 -0.00009 -0.00009 -2.02929 D59 -2.16570 0.00000 0.00000 0.00012 0.00012 -2.16558 D60 2.02920 0.00000 0.00000 0.00009 0.00009 2.02929 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.78876 0.00001 0.00000 0.00382 0.00382 1.79258 D64 -1.85452 0.00009 0.00000 0.00156 0.00156 -1.85296 D65 -1.78876 -0.00001 0.00000 -0.00382 -0.00382 -1.79258 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.63991 0.00008 0.00000 -0.00226 -0.00226 2.63765 D68 1.85452 -0.00009 0.00000 -0.00156 -0.00156 1.85296 D69 -2.63991 -0.00008 0.00000 0.00226 0.00226 -2.63765 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.94028 -0.00001 0.00000 -0.00092 -0.00092 1.93936 D72 -1.20415 -0.00002 0.00000 -0.00096 -0.00097 -1.20511 D73 -0.00941 0.00001 0.00000 -0.00038 -0.00038 -0.00978 D74 3.12935 0.00001 0.00000 -0.00043 -0.00043 3.12893 D75 -2.68333 -0.00006 0.00000 0.00219 0.00219 -2.68114 D76 0.45543 -0.00006 0.00000 0.00214 0.00214 0.45757 D77 -1.94028 0.00001 0.00000 0.00092 0.00092 -1.93936 D78 1.20415 0.00002 0.00000 0.00096 0.00097 1.20511 D79 0.00941 -0.00001 0.00000 0.00038 0.00038 0.00978 D80 -3.12935 -0.00001 0.00000 0.00043 0.00043 -3.12893 D81 2.68333 0.00006 0.00000 -0.00219 -0.00219 2.68114 D82 -0.45543 0.00006 0.00000 -0.00214 -0.00214 -0.45757 D83 -0.01529 0.00003 0.00000 -0.00062 -0.00062 -0.01591 D84 3.12407 0.00002 0.00000 -0.00066 -0.00066 3.12341 D85 0.01529 -0.00003 0.00000 0.00062 0.00062 0.01591 D86 -3.12407 -0.00002 0.00000 0.00066 0.00066 -3.12341 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007488 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy= 3.993531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132801 1.369049 1.355479 2 6 0 0.666264 2.303871 0.698385 3 1 0 -0.029532 1.209961 2.441289 4 1 0 1.394635 2.911243 1.254669 5 6 0 0.666264 2.303871 -0.698385 6 6 0 -0.132801 1.369049 -1.355479 7 1 0 1.394635 2.911243 -1.254669 8 1 0 -0.029532 1.209961 -2.441289 9 6 0 -1.438129 0.966313 0.761043 10 1 0 -2.213600 1.694567 1.130558 11 1 0 -1.745680 -0.043952 1.145988 12 6 0 -1.438129 0.966313 -0.761043 13 1 0 -2.213600 1.694567 -1.130558 14 1 0 -1.745680 -0.043952 -1.145988 15 6 0 1.098810 -0.295392 0.705031 16 6 0 1.098810 -0.295392 -0.705031 17 1 0 1.907861 0.061318 1.346858 18 1 0 1.907861 0.061318 -1.346858 19 6 0 0.235664 -1.427061 -1.139823 20 6 0 0.235664 -1.427061 1.139823 21 8 0 -0.277626 -2.078537 0.000000 22 8 0 -0.101571 -1.887282 2.218791 23 8 0 -0.101571 -1.887282 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102250 2.172207 0.000000 4 H 2.172921 1.099489 2.516084 0.000000 5 C 2.393900 1.396771 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801502 3.394746 1.394335 7 H 3.394746 2.171139 4.310767 2.509338 1.099489 8 H 3.801502 3.396811 4.882578 4.310767 2.172207 9 C 1.489775 2.494286 2.206068 3.471451 2.889198 10 H 2.118083 2.975172 2.592877 3.809864 3.465531 11 H 2.154492 3.395600 2.489030 4.313533 3.838159 12 C 2.519076 2.889198 3.506913 3.983767 2.494286 13 H 3.258231 3.465531 4.214628 4.493214 2.975172 14 H 3.294736 3.838159 4.169654 4.935373 3.395600 15 C 2.170325 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897235 3.279272 18 H 3.630026 3.279272 4.407146 3.892739 2.644073 19 C 3.765704 4.181420 4.455174 5.088976 3.781552 20 C 2.828516 3.781552 2.952630 4.491912 4.181420 21 O 3.707309 4.536978 4.103128 5.410042 4.536978 22 O 3.368971 4.524043 3.106060 5.118007 5.163841 23 O 4.835294 5.163841 5.595932 6.109779 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102250 2.516084 0.000000 9 C 2.519076 3.983767 3.506913 0.000000 10 H 3.258231 4.493214 4.214628 1.126167 0.000000 11 H 3.294736 4.935373 4.169654 1.124013 1.800455 12 C 1.489775 3.471451 2.206068 1.522087 2.170223 13 H 2.118083 3.809864 2.592877 2.170223 2.261117 14 H 2.154492 4.313533 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887554 16 C 2.170325 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892739 4.407146 3.515373 4.438551 18 H 2.423745 2.897235 2.504127 4.056836 5.078537 19 C 2.828516 4.491912 2.952630 3.484697 4.571443 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707309 5.410042 4.103128 3.346201 4.388903 22 O 4.835294 6.109779 5.595932 3.471947 4.298204 23 O 3.368971 5.118007 3.106060 4.336912 5.339331 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126167 0.000000 14 H 2.291975 1.124013 1.800455 0.000000 15 C 2.889427 3.190193 4.278012 3.403031 0.000000 16 C 3.403031 2.833919 3.887554 2.889427 1.410062 17 H 3.660573 4.056836 5.078537 4.424221 1.092588 18 H 4.424221 3.515373 4.438551 3.660573 2.234291 19 C 3.326206 2.945046 3.967813 2.416351 2.330060 20 C 2.416351 3.484697 4.571443 3.326206 1.488200 21 O 2.758261 3.346201 4.388903 2.758261 2.360350 22 O 2.692929 4.336912 5.339331 4.174050 2.503298 23 O 4.174050 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488200 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342059 3.342059 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503298 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437583 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 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200682 0.8809157 0.6754540 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 470.5638172431 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_A.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000116 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= 30 Cut=1.00D-07 Err=2.58D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504198256713E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.000025052 -0.000050041 0.000025489 2 6 0.000039361 0.000043301 -0.000038675 3 1 -0.000002246 0.000002852 0.000000921 4 1 0.000001169 -0.000000025 -0.000000796 5 6 0.000039361 0.000043301 0.000038675 6 6 -0.000025052 -0.000050041 -0.000025489 7 1 0.000001169 -0.000000025 0.000000796 8 1 -0.000002246 0.000002852 -0.000000921 9 6 0.000002969 -0.000000058 -0.000002096 10 1 -0.000000792 -0.000002112 0.000002390 11 1 0.000001440 -0.000001895 -0.000001901 12 6 0.000002969 -0.000000058 0.000002096 13 1 -0.000000792 -0.000002112 -0.000002390 14 1 0.000001440 -0.000001895 0.000001901 15 6 -0.000003549 -0.000004205 0.000077135 16 6 -0.000003549 -0.000004205 -0.000077135 17 1 -0.000011908 0.000012709 0.000004075 18 1 -0.000011908 0.000012709 -0.000004075 19 6 -0.000001241 -0.000002998 0.000007498 20 6 -0.000001241 -0.000002998 -0.000007498 21 8 -0.000004655 0.000008804 0.000000000 22 8 0.000002176 -0.000001931 -0.000000915 23 8 0.000002176 -0.000001931 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077135 RMS 0.000020974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066494 RMS 0.000009758 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05985 0.00191 0.00357 0.00830 0.01006 Eigenvalues --- 0.01125 0.01332 0.01337 0.01723 0.01927 Eigenvalues --- 0.02255 0.02492 0.02772 0.03134 0.03217 Eigenvalues --- 0.03301 0.03443 0.03471 0.03732 0.03832 Eigenvalues --- 0.03944 0.04476 0.05067 0.05106 0.06654 Eigenvalues --- 0.07261 0.07379 0.07799 0.08059 0.08581 Eigenvalues --- 0.09319 0.11085 0.11091 0.11474 0.12524 Eigenvalues --- 0.13263 0.14172 0.16719 0.17149 0.26155 Eigenvalues --- 0.30796 0.31381 0.31601 0.32246 0.33433 Eigenvalues --- 0.34388 0.35281 0.35324 0.35635 0.36345 Eigenvalues --- 0.37320 0.38048 0.38578 0.39677 0.40918 Eigenvalues --- 0.41681 0.43717 0.50247 0.57283 0.62867 Eigenvalues --- 0.69070 1.17734 1.18705 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D82 1 0.53925 0.53925 -0.15878 0.15878 0.13108 D76 D81 D75 D4 D30 1 -0.13108 0.13048 -0.13048 0.12975 -0.12975 RFO step: Lambda0=1.941429221D-08 Lambda=-6.12125697D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009474 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 0.00007 0.00000 0.00006 0.00006 2.63498 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81525 R4 4.10132 -0.00002 0.00000 0.00011 0.00011 4.10144 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R7 2.63491 0.00007 0.00000 0.00006 0.00006 2.63498 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81525 R11 4.10132 -0.00002 0.00000 0.00011 0.00011 4.10144 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12408 0.00000 0.00000 0.00001 0.00001 2.12408 R14 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12408 R17 2.66463 0.00006 0.00000 0.00007 0.00007 2.66471 R18 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R19 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81228 R20 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81228 R22 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10282 A2 2.08901 0.00000 0.00000 0.00003 0.00003 2.08905 A3 1.61854 0.00000 0.00000 0.00003 0.00003 1.61857 A4 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A5 1.70255 0.00000 0.00000 0.00003 0.00003 1.70259 A6 1.74195 -0.00001 0.00000 -0.00010 -0.00010 1.74185 A7 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A8 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A9 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A10 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10128 A12 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A13 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10282 A14 2.08901 0.00000 0.00000 0.00003 0.00003 2.08905 A15 1.61854 0.00000 0.00000 0.00003 0.00003 1.61857 A16 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A17 1.70255 0.00000 0.00000 0.00003 0.00003 1.70259 A18 1.74195 -0.00001 0.00000 -0.00010 -0.00010 1.74185 A19 1.87298 0.00000 0.00000 0.00001 0.00001 1.87299 A20 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92417 A21 1.98123 0.00001 0.00000 0.00001 0.00001 1.98125 A22 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A23 1.90511 0.00000 0.00000 0.00001 0.00001 1.90512 A24 1.92034 0.00000 0.00000 -0.00002 -0.00002 1.92033 A25 1.98123 0.00001 0.00000 0.00001 0.00001 1.98125 A26 1.87298 0.00000 0.00000 0.00001 0.00001 1.87299 A27 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92417 A28 1.90511 0.00000 0.00000 0.00001 0.00001 1.90512 A29 1.92034 0.00000 0.00000 -0.00002 -0.00002 1.92033 A30 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A31 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A32 1.56457 -0.00001 0.00000 -0.00029 -0.00029 1.56428 A33 1.73806 0.00001 0.00000 0.00009 0.00009 1.73815 A34 2.19869 0.00001 0.00000 0.00008 0.00008 2.19877 A35 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A36 2.10148 0.00000 0.00000 0.00006 0.00006 2.10154 A37 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A38 1.56457 -0.00001 0.00000 -0.00029 -0.00029 1.56428 A39 1.73806 0.00001 0.00000 0.00009 0.00009 1.73815 A40 2.19869 0.00001 0.00000 0.00008 0.00008 2.19877 A41 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A42 2.10148 0.00000 0.00000 0.00006 0.00006 2.10154 A43 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00001 0.00000 0.00000 0.00000 1.88351 D1 -0.02352 0.00000 0.00000 0.00008 0.00008 -0.02344 D2 2.94894 0.00000 0.00000 0.00005 0.00005 2.94899 D3 2.71090 0.00000 0.00000 0.00011 0.00011 2.71102 D4 -0.59982 0.00000 0.00000 0.00009 0.00009 -0.59974 D5 -1.77606 0.00000 0.00000 0.00002 0.00002 -1.77604 D6 1.19640 0.00000 0.00000 0.00000 0.00000 1.19639 D7 -1.53254 0.00000 0.00000 -0.00011 -0.00011 -1.53265 D8 2.73748 0.00000 0.00000 -0.00010 -0.00010 2.73738 D9 0.57398 0.00000 0.00000 -0.00008 -0.00008 0.57391 D10 1.22007 0.00000 0.00000 -0.00008 -0.00008 1.21999 D11 -0.79309 0.00000 0.00000 -0.00007 -0.00007 -0.79316 D12 -2.95659 0.00000 0.00000 -0.00005 -0.00005 -2.95664 D13 3.02493 0.00000 0.00000 -0.00010 -0.00010 3.02483 D14 1.01176 0.00000 0.00000 -0.00008 -0.00008 1.01168 D15 -1.15173 0.00000 0.00000 -0.00006 -0.00006 -1.15180 D16 -1.03615 0.00000 0.00000 0.00001 0.00001 -1.03614 D17 1.19551 0.00000 0.00000 -0.00002 -0.00002 1.19549 D18 -2.97909 0.00000 0.00000 -0.00001 -0.00001 -2.97910 D19 3.13096 0.00000 0.00000 0.00002 0.00002 3.13099 D20 -0.92056 0.00000 0.00000 -0.00001 -0.00001 -0.92057 D21 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D22 1.07159 0.00000 0.00000 0.00003 0.00003 1.07162 D23 -2.97994 0.00000 0.00000 0.00000 0.00000 -2.97994 D24 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87133 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97312 0.00000 0.00000 0.00003 0.00003 -2.97309 D27 2.97312 0.00000 0.00000 -0.00003 -0.00003 2.97309 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94894 0.00000 0.00000 -0.00005 -0.00005 -2.94899 D30 0.59982 0.00000 0.00000 -0.00009 -0.00009 0.59974 D31 -1.19640 0.00000 0.00000 0.00000 0.00000 -1.19639 D32 0.02352 0.00000 0.00000 -0.00008 -0.00008 0.02344 D33 -2.71090 0.00000 0.00000 -0.00011 -0.00011 -2.71102 D34 1.77606 0.00000 0.00000 -0.00002 -0.00002 1.77604 D35 -0.57398 0.00000 0.00000 0.00008 0.00008 -0.57391 D36 1.53254 0.00000 0.00000 0.00011 0.00011 1.53265 D37 -2.73748 0.00000 0.00000 0.00010 0.00010 -2.73738 D38 2.95659 0.00000 0.00000 0.00005 0.00005 2.95664 D39 -1.22007 0.00000 0.00000 0.00008 0.00008 -1.21999 D40 0.79309 0.00000 0.00000 0.00007 0.00007 0.79316 D41 1.15173 0.00000 0.00000 0.00006 0.00006 1.15180 D42 -3.02493 0.00000 0.00000 0.00010 0.00010 -3.02483 D43 -1.01176 0.00000 0.00000 0.00008 0.00008 -1.01168 D44 1.03615 0.00000 0.00000 -0.00001 -0.00001 1.03614 D45 -1.19551 0.00000 0.00000 0.00002 0.00002 -1.19549 D46 2.97909 0.00000 0.00000 0.00001 0.00001 2.97910 D47 -3.13096 0.00000 0.00000 -0.00002 -0.00002 -3.13099 D48 0.92056 0.00000 0.00000 0.00001 0.00001 0.92057 D49 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D50 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D51 2.97994 0.00000 0.00000 0.00000 0.00000 2.97994 D52 0.87135 0.00000 0.00000 -0.00002 -0.00002 0.87133 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08832 0.00000 0.00000 -0.00003 -0.00003 -2.08835 D55 2.16558 0.00000 0.00000 -0.00001 -0.00001 2.16556 D56 2.08832 0.00000 0.00000 0.00003 0.00003 2.08835 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02929 0.00000 0.00000 0.00002 0.00002 -2.02927 D59 -2.16558 0.00000 0.00000 0.00001 0.00001 -2.16556 D60 2.02929 0.00000 0.00000 -0.00002 -0.00002 2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.79258 -0.00001 0.00000 -0.00036 -0.00036 1.79222 D64 -1.85296 0.00000 0.00000 -0.00009 -0.00009 -1.85305 D65 -1.79258 0.00001 0.00000 0.00036 0.00036 -1.79222 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.63765 0.00000 0.00000 0.00026 0.00026 2.63791 D68 1.85296 0.00000 0.00000 0.00009 0.00009 1.85305 D69 -2.63765 0.00000 0.00000 -0.00026 -0.00026 -2.63791 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.93936 0.00000 0.00000 -0.00011 -0.00011 1.93926 D72 -1.20511 0.00000 0.00000 -0.00014 -0.00014 -1.20525 D73 -0.00978 0.00000 0.00000 -0.00012 -0.00012 -0.00991 D74 3.12893 0.00000 0.00000 -0.00016 -0.00016 3.12877 D75 -2.68114 -0.00001 0.00000 -0.00038 -0.00038 -2.68152 D76 0.45757 0.00000 0.00000 -0.00041 -0.00041 0.45716 D77 -1.93936 0.00000 0.00000 0.00011 0.00011 -1.93926 D78 1.20511 0.00000 0.00000 0.00014 0.00014 1.20525 D79 0.00978 0.00000 0.00000 0.00012 0.00012 0.00991 D80 -3.12893 0.00000 0.00000 0.00016 0.00016 -3.12877 D81 2.68114 0.00001 0.00000 0.00038 0.00038 2.68152 D82 -0.45757 0.00000 0.00000 0.00041 0.00041 -0.45716 D83 -0.01591 0.00000 0.00000 -0.00020 -0.00020 -0.01611 D84 3.12341 0.00000 0.00000 -0.00023 -0.00023 3.12319 D85 0.01591 0.00000 0.00000 0.00020 0.00020 0.01611 D86 -3.12341 0.00000 0.00000 0.00023 0.00023 -3.12319 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.089910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1703 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3943 -DE/DX = 0.0001 ! ! R8 R(5,7) 1.0995 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(6,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(6,16) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4101 -DE/DX = 0.0001 ! ! R18 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4844 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6917 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.7353 -DE/DX = 0.0 ! ! A4 A(3,1,9) 115.8573 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.5491 -DE/DX = 0.0 ! ! A6 A(9,1,15) 99.8061 -DE/DX = 0.0 ! ! A7 A(1,2,4) 120.7687 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.1161 -DE/DX = 0.0 ! ! A9 A(4,2,5) 120.3943 -DE/DX = 0.0 ! ! A10 A(2,5,6) 118.1161 -DE/DX = 0.0 ! ! A11 A(2,5,7) 120.3943 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7687 -DE/DX = 0.0 ! ! A13 A(5,6,8) 120.4844 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.6917 -DE/DX = 0.0 ! ! A15 A(5,6,16) 92.7353 -DE/DX = 0.0 ! ! A16 A(8,6,12) 115.8573 -DE/DX = 0.0 ! ! A17 A(8,6,16) 97.5491 -DE/DX = 0.0 ! ! A18 A(12,6,16) 99.8061 -DE/DX = 0.0 ! ! A19 A(1,9,10) 107.3136 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.247 -DE/DX = 0.0 ! ! A21 A(1,9,12) 113.5163 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2866 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1546 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0276 -DE/DX = 0.0 ! ! A25 A(6,12,9) 113.5163 -DE/DX = 0.0 ! ! A26 A(6,12,13) 107.3136 -DE/DX = 0.0 ! ! A27 A(6,12,14) 110.247 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1546 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0276 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(1,15,16) 107.4396 -DE/DX = 0.0 ! ! A32 A(1,15,17) 89.6433 -DE/DX = 0.0 ! ! A33 A(1,15,20) 99.5835 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9754 -DE/DX = 0.0 ! ! A35 A(16,15,20) 106.9873 -DE/DX = 0.0 ! ! A36 A(17,15,20) 120.4057 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.4396 -DE/DX = 0.0 ! ! A38 A(6,16,18) 89.6433 -DE/DX = 0.0 ! ! A39 A(6,16,19) 99.5835 -DE/DX = 0.0 ! ! A40 A(15,16,18) 125.9754 -DE/DX = 0.0 ! ! A41 A(15,16,19) 106.9873 -DE/DX = 0.0 ! ! A42 A(18,16,19) 120.4057 -DE/DX = 0.0 ! ! A43 A(16,19,21) 109.0499 -DE/DX = 0.0 ! ! A44 A(16,19,23) 134.8503 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0996 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0499 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.8503 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0996 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.3475 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 168.9619 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 155.3232 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -34.3674 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) -101.7608 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) 68.5485 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -87.8082 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.8459 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.8868 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 69.9051 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -45.4408 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -169.3999 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 173.3155 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 57.9696 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -65.9895 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -59.367 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 68.4976 -DE/DX = 0.0 ! ! D18 D(2,1,15,20) -170.6891 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 179.391 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -52.7444 -DE/DX = 0.0 ! ! D21 D(3,1,15,20) 68.0689 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 61.3974 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -170.738 -DE/DX = 0.0 ! ! D24 D(9,1,15,20) -49.9248 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -170.347 -DE/DX = 0.0 ! ! D27 D(4,2,5,6) 170.347 -DE/DX = 0.0 ! ! D28 D(4,2,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,5,6,8) -168.9619 -DE/DX = 0.0 ! ! D30 D(2,5,6,12) 34.3674 -DE/DX = 0.0 ! ! D31 D(2,5,6,16) -68.5485 -DE/DX = 0.0 ! ! D32 D(7,5,6,8) 1.3475 -DE/DX = 0.0 ! ! D33 D(7,5,6,12) -155.3232 -DE/DX = 0.0 ! ! D34 D(7,5,6,16) 101.7608 -DE/DX = 0.0 ! ! D35 D(5,6,12,9) -32.8868 -DE/DX = 0.0 ! ! D36 D(5,6,12,13) 87.8082 -DE/DX = 0.0 ! ! D37 D(5,6,12,14) -156.8459 -DE/DX = 0.0 ! ! D38 D(8,6,12,9) 169.3999 -DE/DX = 0.0 ! ! D39 D(8,6,12,13) -69.9051 -DE/DX = 0.0 ! ! D40 D(8,6,12,14) 45.4408 -DE/DX = 0.0 ! ! D41 D(16,6,12,9) 65.9895 -DE/DX = 0.0 ! ! D42 D(16,6,12,13) -173.3155 -DE/DX = 0.0 ! ! D43 D(16,6,12,14) -57.9696 -DE/DX = 0.0 ! ! D44 D(5,6,16,15) 59.367 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) -68.4976 -DE/DX = 0.0 ! ! D46 D(5,6,16,19) 170.6891 -DE/DX = 0.0 ! ! D47 D(8,6,16,15) -179.391 -DE/DX = 0.0 ! ! D48 D(8,6,16,18) 52.7444 -DE/DX = 0.0 ! ! D49 D(8,6,16,19) -68.0689 -DE/DX = 0.0 ! ! D50 D(12,6,16,15) -61.3974 -DE/DX = 0.0 ! ! D51 D(12,6,16,18) 170.738 -DE/DX = 0.0 ! ! D52 D(12,6,16,19) 49.9248 -DE/DX = 0.0 ! ! D53 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -119.6518 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 124.0783 -DE/DX = 0.0 ! ! D56 D(10,9,12,6) 119.6518 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.2699 -DE/DX = 0.0 ! ! D59 D(11,9,12,6) -124.0783 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.2699 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(1,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(1,15,16,18) 102.7072 -DE/DX = 0.0 ! ! D64 D(1,15,16,19) -106.1667 -DE/DX = 0.0 ! ! D65 D(17,15,16,6) -102.7072 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 151.1261 -DE/DX = 0.0 ! ! D68 D(20,15,16,6) 106.1667 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -151.1261 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D71 D(1,15,20,21) 111.1172 -DE/DX = 0.0 ! ! D72 D(1,15,20,22) -69.0479 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -0.5606 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 179.2743 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -153.6178 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 26.2171 -DE/DX = 0.0 ! ! D77 D(6,16,19,21) -111.1172 -DE/DX = 0.0 ! ! D78 D(6,16,19,23) 69.0479 -DE/DX = 0.0 ! ! D79 D(15,16,19,21) 0.5606 -DE/DX = 0.0 ! ! D80 D(15,16,19,23) -179.2743 -DE/DX = 0.0 ! ! D81 D(18,16,19,21) 153.6178 -DE/DX = 0.0 ! ! D82 D(18,16,19,23) -26.2171 -DE/DX = 0.0 ! ! D83 D(16,19,21,20) -0.9113 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.9584 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 0.9113 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -178.9584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132801 1.369049 1.355479 2 6 0 0.666264 2.303871 0.698385 3 1 0 -0.029532 1.209961 2.441289 4 1 0 1.394635 2.911243 1.254669 5 6 0 0.666264 2.303871 -0.698385 6 6 0 -0.132801 1.369049 -1.355479 7 1 0 1.394635 2.911243 -1.254669 8 1 0 -0.029532 1.209961 -2.441289 9 6 0 -1.438129 0.966313 0.761043 10 1 0 -2.213600 1.694567 1.130558 11 1 0 -1.745680 -0.043952 1.145988 12 6 0 -1.438129 0.966313 -0.761043 13 1 0 -2.213600 1.694567 -1.130558 14 1 0 -1.745680 -0.043952 -1.145988 15 6 0 1.098810 -0.295392 0.705031 16 6 0 1.098810 -0.295392 -0.705031 17 1 0 1.907861 0.061318 1.346858 18 1 0 1.907861 0.061318 -1.346858 19 6 0 0.235664 -1.427061 -1.139823 20 6 0 0.235664 -1.427061 1.139823 21 8 0 -0.277626 -2.078537 0.000000 22 8 0 -0.101571 -1.887282 2.218791 23 8 0 -0.101571 -1.887282 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102250 2.172207 0.000000 4 H 2.172921 1.099489 2.516084 0.000000 5 C 2.393900 1.396771 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801502 3.394746 1.394335 7 H 3.394746 2.171139 4.310767 2.509338 1.099489 8 H 3.801502 3.396811 4.882578 4.310767 2.172207 9 C 1.489775 2.494286 2.206068 3.471451 2.889198 10 H 2.118083 2.975172 2.592877 3.809864 3.465531 11 H 2.154492 3.395600 2.489030 4.313533 3.838159 12 C 2.519076 2.889198 3.506913 3.983767 2.494286 13 H 3.258231 3.465531 4.214628 4.493214 2.975172 14 H 3.294736 3.838159 4.169654 4.935373 3.395600 15 C 2.170325 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897235 3.279272 18 H 3.630026 3.279272 4.407146 3.892739 2.644073 19 C 3.765704 4.181420 4.455174 5.088976 3.781552 20 C 2.828516 3.781552 2.952630 4.491912 4.181420 21 O 3.707309 4.536978 4.103128 5.410042 4.536978 22 O 3.368971 4.524043 3.106060 5.118007 5.163841 23 O 4.835294 5.163841 5.595932 6.109779 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102250 2.516084 0.000000 9 C 2.519076 3.983767 3.506913 0.000000 10 H 3.258231 4.493214 4.214628 1.126167 0.000000 11 H 3.294736 4.935373 4.169654 1.124013 1.800455 12 C 1.489775 3.471451 2.206068 1.522087 2.170223 13 H 2.118083 3.809864 2.592877 2.170223 2.261117 14 H 2.154492 4.313533 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887554 16 C 2.170325 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892739 4.407146 3.515373 4.438551 18 H 2.423745 2.897235 2.504127 4.056836 5.078537 19 C 2.828516 4.491912 2.952630 3.484697 4.571443 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707309 5.410042 4.103128 3.346201 4.388903 22 O 4.835294 6.109779 5.595932 3.471947 4.298204 23 O 3.368971 5.118007 3.106060 4.336912 5.339331 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126167 0.000000 14 H 2.291975 1.124013 1.800455 0.000000 15 C 2.889427 3.190193 4.278012 3.403031 0.000000 16 C 3.403031 2.833919 3.887554 2.889427 1.410062 17 H 3.660573 4.056836 5.078537 4.424221 1.092588 18 H 4.424221 3.515373 4.438551 3.660573 2.234291 19 C 3.326206 2.945046 3.967813 2.416351 2.330060 20 C 2.416351 3.484697 4.571443 3.326206 1.488200 21 O 2.758261 3.346201 4.388903 2.758261 2.360350 22 O 2.692929 4.336912 5.339331 4.174050 2.503298 23 O 4.174050 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488200 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342059 3.342059 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503298 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437583 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 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200682 0.8809157 0.6754540 ********************************************************************** 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 -- -1.55556 -1.45668 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861882 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080685 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 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151523 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 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205198 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829392 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 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264543 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7791 Y= 5.2716 Z= 0.0000 Tot= 5.5637 N-N= 4.705638172431D+02 E-N=-8.432789928444D+02 KE=-4.715060026315D+01 Symmetry A' KE=-2.851021376517D+01 Symmetry A" KE=-1.864038649798D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|STH13|08-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.1328014958,1.3690485029,1.35 54791396|C,0.6662642426,2.3038709222,0.6983852861|H,-0.0295324471,1.20 99612192,2.4412888056|H,1.3946351535,2.911242523,1.254668855|C,0.66626 42426,2.3038709222,-0.6983852859|C,-0.1328014958,1.369048503,-1.355479 1395|H,1.3946351535,2.9112425231,-1.2546688547|H,-0.0295324471,1.20996 12194,-2.4412888055|C,-1.438129221,0.9663125542,0.7610433783|H,-2.2136 004804,1.694567142,1.1305584587|H,-1.7456804326,-0.0439523151,1.145987 6282|C,-1.438129221,0.9663125543,-0.7610433782|H,-2.2136004804,1.69456 71421,-1.1305584585|H,-1.7456804326,-0.043952315,-1.1459876282|C,1.098 8099472,-0.2953918014,0.7050308515|C,1.0988099472,-0.2953918014,-0.705 0308515|H,1.9078611601,0.0613179656,1.3468581817|H,1.9078611601,0.0613 179657,-1.3468581817|C,0.2356642508,-1.4270605254,-1.1398230724|C,0.23 56642508,-1.4270605255,1.1398230723|O,-0.2776261697,-2.0785367877,-0.0 000000001|O,-0.1015712167,-1.8872815389,2.2187914756|O,-0.1015712167,- 1.8872815387,-2.2187914757||Version=EM64W-G09RevD.01|State=1-A'|HF=-0. 0504198|RMSD=5.448e-009|RMSF=2.097e-005|Dipole=0.7030536,2.07297,0.|PG =CS [SG(O1),X(C10H10O2)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:17:32 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_ts_opt_A.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1328014958,1.3690485029,1.3554791396 C,0,0.6662642426,2.3038709222,0.6983852861 H,0,-0.0295324471,1.2099612192,2.4412888056 H,0,1.3946351535,2.911242523,1.254668855 C,0,0.6662642426,2.3038709222,-0.6983852859 C,0,-0.1328014958,1.369048503,-1.3554791395 H,0,1.3946351535,2.9112425231,-1.2546688547 H,0,-0.0295324471,1.2099612194,-2.4412888055 C,0,-1.438129221,0.9663125542,0.7610433783 H,0,-2.2136004804,1.694567142,1.1305584587 H,0,-1.7456804326,-0.0439523151,1.1459876282 C,0,-1.438129221,0.9663125543,-0.7610433782 H,0,-2.2136004804,1.6945671421,-1.1305584585 H,0,-1.7456804326,-0.043952315,-1.1459876282 C,0,1.0988099472,-0.2953918014,0.7050308515 C,0,1.0988099472,-0.2953918014,-0.7050308515 H,0,1.9078611601,0.0613179656,1.3468581817 H,0,1.9078611601,0.0613179657,-1.3468581817 C,0,0.2356642508,-1.4270605254,-1.1398230724 C,0,0.2356642508,-1.4270605255,1.1398230723 O,0,-0.2776261697,-2.0785367877,-0.0000000001 O,0,-0.1015712167,-1.8872815389,2.2187914756 O,0,-0.1015712167,-1.8872815387,-2.2187914757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1023 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1703 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4844 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.6917 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.7353 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 115.8573 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.5491 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 99.8061 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 120.7687 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.1161 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 120.3943 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.1161 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 120.3943 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7687 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 120.4844 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 119.6917 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 92.7353 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 115.8573 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.5491 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 99.8061 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.3136 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.247 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.5163 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2866 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1546 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0276 calculate D2E/DX2 analytically ! ! A25 A(6,12,9) 113.5163 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 107.3136 calculate D2E/DX2 analytically ! ! A27 A(6,12,14) 110.247 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1546 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0276 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2866 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 107.4396 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 89.6433 calculate D2E/DX2 analytically ! ! A33 A(1,15,20) 99.5835 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9754 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 106.9873 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 120.4057 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.4396 calculate D2E/DX2 analytically ! ! A38 A(6,16,18) 89.6433 calculate D2E/DX2 analytically ! ! A39 A(6,16,19) 99.5835 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 125.9754 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 106.9873 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 120.4057 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 109.0499 calculate D2E/DX2 analytically ! ! A44 A(16,19,23) 134.8503 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0996 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.0499 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.8503 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.0996 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.3475 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 168.9619 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 155.3232 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -34.3674 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -101.7608 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 68.5485 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -87.8082 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.8459 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 32.8868 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 69.9051 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -45.4408 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -169.3999 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 173.3155 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 57.9696 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -65.9895 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -59.367 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 68.4976 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) -170.6891 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 179.391 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -52.7444 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) 68.0689 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 61.3974 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -170.738 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) -49.9248 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -170.347 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 170.347 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -168.9619 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 34.3674 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -68.5485 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 1.3475 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -155.3232 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 101.7608 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -32.8868 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 87.8082 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -156.8459 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 169.3999 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -69.9051 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 45.4408 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 65.9895 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -173.3155 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -57.9696 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 59.367 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -68.4976 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) 170.6891 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) -179.391 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) 52.7444 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) -68.0689 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -61.3974 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 170.738 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) 49.9248 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -119.6518 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 124.0783 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,6) 119.6518 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -116.2699 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,6) -124.0783 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 116.2699 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,15,16,18) 102.7072 calculate D2E/DX2 analytically ! ! D64 D(1,15,16,19) -106.1667 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,6) -102.7072 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 151.1261 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,6) 106.1667 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -151.1261 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,20,21) 111.1172 calculate D2E/DX2 analytically ! ! D72 D(1,15,20,22) -69.0479 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -0.5606 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 179.2743 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -153.6178 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 26.2171 calculate D2E/DX2 analytically ! ! D77 D(6,16,19,21) -111.1172 calculate D2E/DX2 analytically ! ! D78 D(6,16,19,23) 69.0479 calculate D2E/DX2 analytically ! ! D79 D(15,16,19,21) 0.5606 calculate D2E/DX2 analytically ! ! D80 D(15,16,19,23) -179.2743 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,21) 153.6178 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,23) -26.2171 calculate D2E/DX2 analytically ! ! D83 D(16,19,21,20) -0.9113 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 178.9584 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 0.9113 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -178.9584 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 -0.132801 1.369049 1.355479 2 6 0 0.666264 2.303871 0.698385 3 1 0 -0.029532 1.209961 2.441289 4 1 0 1.394635 2.911243 1.254669 5 6 0 0.666264 2.303871 -0.698385 6 6 0 -0.132801 1.369049 -1.355479 7 1 0 1.394635 2.911243 -1.254669 8 1 0 -0.029532 1.209961 -2.441289 9 6 0 -1.438129 0.966313 0.761043 10 1 0 -2.213600 1.694567 1.130558 11 1 0 -1.745680 -0.043952 1.145988 12 6 0 -1.438129 0.966313 -0.761043 13 1 0 -2.213600 1.694567 -1.130558 14 1 0 -1.745680 -0.043952 -1.145988 15 6 0 1.098810 -0.295392 0.705031 16 6 0 1.098810 -0.295392 -0.705031 17 1 0 1.907861 0.061318 1.346858 18 1 0 1.907861 0.061318 -1.346858 19 6 0 0.235664 -1.427061 -1.139823 20 6 0 0.235664 -1.427061 1.139823 21 8 0 -0.277626 -2.078537 0.000000 22 8 0 -0.101571 -1.887282 2.218791 23 8 0 -0.101571 -1.887282 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102250 2.172207 0.000000 4 H 2.172921 1.099489 2.516084 0.000000 5 C 2.393900 1.396771 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801502 3.394746 1.394335 7 H 3.394746 2.171139 4.310767 2.509338 1.099489 8 H 3.801502 3.396811 4.882578 4.310767 2.172207 9 C 1.489775 2.494286 2.206068 3.471451 2.889198 10 H 2.118083 2.975172 2.592877 3.809864 3.465531 11 H 2.154492 3.395600 2.489030 4.313533 3.838159 12 C 2.519076 2.889198 3.506913 3.983767 2.494286 13 H 3.258231 3.465531 4.214628 4.493214 2.975172 14 H 3.294736 3.838159 4.169654 4.935373 3.395600 15 C 2.170325 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897235 3.279272 18 H 3.630026 3.279272 4.407146 3.892739 2.644073 19 C 3.765704 4.181420 4.455174 5.088976 3.781552 20 C 2.828516 3.781552 2.952630 4.491912 4.181420 21 O 3.707309 4.536978 4.103128 5.410042 4.536978 22 O 3.368971 4.524043 3.106060 5.118007 5.163841 23 O 4.835294 5.163841 5.595932 6.109779 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102250 2.516084 0.000000 9 C 2.519076 3.983767 3.506913 0.000000 10 H 3.258231 4.493214 4.214628 1.126167 0.000000 11 H 3.294736 4.935373 4.169654 1.124013 1.800455 12 C 1.489775 3.471451 2.206068 1.522087 2.170223 13 H 2.118083 3.809864 2.592877 2.170223 2.261117 14 H 2.154492 4.313533 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887554 16 C 2.170325 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892739 4.407146 3.515373 4.438551 18 H 2.423745 2.897235 2.504127 4.056836 5.078537 19 C 2.828516 4.491912 2.952630 3.484697 4.571443 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707309 5.410042 4.103128 3.346201 4.388903 22 O 4.835294 6.109779 5.595932 3.471947 4.298204 23 O 3.368971 5.118007 3.106060 4.336912 5.339331 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126167 0.000000 14 H 2.291975 1.124013 1.800455 0.000000 15 C 2.889427 3.190193 4.278012 3.403031 0.000000 16 C 3.403031 2.833919 3.887554 2.889427 1.410062 17 H 3.660573 4.056836 5.078537 4.424221 1.092588 18 H 4.424221 3.515373 4.438551 3.660573 2.234291 19 C 3.326206 2.945046 3.967813 2.416351 2.330060 20 C 2.416351 3.484697 4.571443 3.326206 1.488200 21 O 2.758261 3.346201 4.388903 2.758261 2.360350 22 O 2.692929 4.336912 5.339331 4.174050 2.503298 23 O 4.174050 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488200 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342059 3.342059 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503298 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437583 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 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200682 0.8809157 0.6754540 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 470.5638172431 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_A.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) = -0.504198256672E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -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=2.63D-01 Max=4.87D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=4.14D-02 Max=3.57D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=9.46D-03 Max=1.23D-01 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=3.03D-03 Max=5.10D-02 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=6.10D-04 Max=5.65D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=8.57D-05 Max=1.06D-03 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=1.36D-05 Max=1.50D-04 NDo= 39 LinEq1: Iter= 7 NonCon= 39 RMS=2.10D-06 Max=2.11D-05 NDo= 39 LinEq1: Iter= 8 NonCon= 28 RMS=2.78D-07 Max=1.61D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 5 RMS=4.77D-08 Max=5.29D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 39 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55556 -1.45668 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861882 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080685 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 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151523 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 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205198 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829392 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 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264543 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 APT charges: 1 1 C -0.119349 2 C -0.157104 3 H 0.098360 4 H 0.140652 5 C -0.157104 6 C -0.119349 7 H 0.140652 8 H 0.098360 9 C -0.063185 10 H 0.058141 11 H 0.057118 12 C -0.063185 13 H 0.058141 14 H 0.057118 15 C -0.136090 16 C -0.136090 17 H 0.094444 18 H 0.094444 19 C 1.154953 20 C 1.154953 21 O -0.819602 22 O -0.718148 23 O -0.718148 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020989 2 C -0.016452 5 C -0.016452 6 C -0.020989 9 C 0.052074 12 C 0.052074 15 C -0.041646 16 C -0.041646 19 C 1.154953 20 C 1.154953 21 O -0.819602 22 O -0.718148 23 O -0.718148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7791 Y= 5.2716 Z= 0.0000 Tot= 5.5637 N-N= 4.705638172431D+02 E-N=-8.432789928521D+02 KE=-4.715060026223D+01 Symmetry A' KE=-2.851021376468D+01 Symmetry A" KE=-1.864038649755D+01 Exact polarizability: 70.267 7.066 112.802 0.000 0.000 122.731 Approx polarizability: 51.678 8.103 87.608 0.000 0.000 117.858 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 --- -812.2533 -1.6872 -1.6849 -1.2518 -0.0047 0.2787 Low frequencies --- 0.8256 60.8187 123.8822 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.9852520 17.3298617 16.5385678 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- -812.2533 60.8187 123.8822 Red. masses -- 7.0441 4.4889 7.1655 Frc consts -- 2.7382 0.0098 0.0648 IR Inten -- 96.8152 0.5534 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.32 0.07 0.12 0.09 0.04 0.03 -0.15 0.06 2 6 -0.05 -0.05 0.09 0.07 0.04 -0.10 0.02 -0.08 0.15 3 1 -0.05 0.04 0.02 0.22 0.16 0.04 0.05 -0.30 0.04 4 1 0.18 -0.18 -0.05 0.13 0.07 -0.20 0.04 -0.15 0.21 5 6 -0.05 -0.05 -0.09 -0.07 -0.04 -0.10 -0.02 0.08 0.15 6 6 -0.16 0.32 -0.07 -0.12 -0.09 0.04 -0.03 0.15 0.06 7 1 0.18 -0.18 0.05 -0.13 -0.07 -0.20 -0.04 0.15 0.21 8 1 -0.05 0.04 -0.02 -0.22 -0.16 0.04 -0.05 0.30 0.04 9 6 0.00 0.00 0.00 0.05 0.10 0.18 0.00 -0.04 0.04 10 1 -0.08 -0.07 -0.03 0.12 0.19 0.15 0.05 -0.02 0.09 11 1 0.08 -0.02 0.01 0.02 0.16 0.33 -0.06 -0.05 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.10 0.18 0.00 0.04 0.04 13 1 -0.08 -0.07 0.03 -0.12 -0.19 0.15 -0.05 0.02 0.09 14 1 0.08 -0.02 -0.01 -0.02 -0.16 0.33 0.06 0.05 -0.02 15 6 0.23 -0.25 -0.12 -0.03 -0.01 0.03 0.06 0.01 -0.18 16 6 0.23 -0.25 0.12 0.03 0.01 0.03 -0.06 -0.01 -0.18 17 1 -0.21 0.28 0.12 -0.04 -0.07 0.07 0.13 0.00 -0.26 18 1 -0.21 0.28 -0.12 0.04 0.07 0.07 -0.13 0.00 -0.26 19 6 -0.01 -0.02 0.00 0.09 0.00 -0.04 0.00 -0.11 -0.07 20 6 -0.01 -0.02 0.00 -0.09 0.00 -0.04 0.00 0.11 -0.07 21 8 -0.03 -0.01 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.19 0.01 -0.07 -0.11 0.33 -0.01 23 8 0.00 0.01 0.00 0.19 -0.01 -0.07 0.11 -0.33 -0.01 4 5 6 A' A' A" Frequencies -- 139.2218 167.5025 218.9179 Red. masses -- 8.3645 14.3992 4.4314 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1531 0.3665 0.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.00 0.00 -0.08 0.00 -0.15 0.19 0.11 2 6 0.06 0.10 0.00 -0.03 -0.05 0.00 -0.07 0.08 0.09 3 1 -0.04 0.18 0.00 0.01 -0.08 0.00 -0.16 0.17 0.10 4 1 0.10 0.04 0.00 -0.05 -0.03 0.00 -0.10 0.13 0.09 5 6 0.06 0.10 0.00 -0.03 -0.05 0.00 0.07 -0.08 0.09 6 6 -0.02 0.17 0.00 0.00 -0.08 0.00 0.15 -0.19 0.11 7 1 0.10 0.04 0.00 -0.05 -0.03 0.00 0.10 -0.13 0.09 8 1 -0.04 0.18 0.00 0.01 -0.08 0.00 0.16 -0.17 0.10 9 6 -0.04 0.24 0.00 0.01 -0.10 0.00 -0.10 0.14 0.04 10 1 -0.02 0.26 0.01 0.00 -0.10 0.00 -0.11 0.24 -0.18 11 1 -0.05 0.24 -0.01 0.00 -0.10 0.00 -0.16 0.22 0.20 12 6 -0.04 0.24 0.00 0.01 -0.10 0.00 0.10 -0.14 0.04 13 1 -0.02 0.26 -0.01 0.00 -0.10 0.00 0.11 -0.24 -0.18 14 1 -0.05 0.24 0.01 0.00 -0.10 0.00 0.16 -0.22 0.20 15 6 -0.20 0.03 0.00 0.09 -0.01 0.00 0.00 0.01 -0.10 16 6 -0.20 0.03 0.00 0.09 -0.01 0.00 0.00 -0.01 -0.10 17 1 -0.20 0.04 -0.01 0.10 -0.05 0.00 -0.07 0.15 -0.09 18 1 -0.20 0.04 0.01 0.10 -0.05 0.00 0.07 -0.15 -0.09 19 6 -0.03 -0.11 0.00 -0.06 0.11 0.00 -0.03 -0.04 -0.07 20 6 -0.03 -0.11 0.00 -0.06 0.11 0.00 0.03 0.04 -0.07 21 8 0.00 -0.14 0.00 -0.59 0.52 0.00 0.00 0.00 -0.04 22 8 0.19 -0.29 -0.01 0.29 -0.14 0.00 0.08 0.04 -0.05 23 8 0.19 -0.29 0.01 0.29 -0.14 0.00 -0.08 -0.04 -0.05 7 8 9 A' A" A' Frequencies -- 234.7322 257.8218 359.4245 Red. masses -- 3.8330 1.9116 3.0024 Frc consts -- 0.1244 0.0749 0.2285 IR Inten -- 3.3494 0.1318 2.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.03 -0.09 -0.03 -0.04 0.10 0.03 2 6 -0.08 0.22 0.00 0.05 -0.07 0.02 0.12 -0.08 0.00 3 1 0.13 0.09 0.00 0.02 -0.15 -0.03 -0.12 0.23 0.06 4 1 -0.22 0.39 0.00 0.12 -0.16 0.03 0.24 -0.20 -0.01 5 6 -0.08 0.22 0.00 -0.05 0.07 0.02 0.12 -0.08 0.00 6 6 0.10 0.07 0.00 -0.03 0.09 -0.03 -0.04 0.10 -0.03 7 1 -0.22 0.39 0.00 -0.12 0.16 0.03 0.24 -0.20 0.01 8 1 0.13 0.09 0.00 -0.02 0.15 -0.03 -0.12 0.23 -0.06 9 6 0.16 -0.13 0.00 -0.04 0.13 -0.04 0.05 -0.14 0.00 10 1 0.05 -0.23 -0.01 0.14 0.41 -0.20 -0.12 -0.33 -0.01 11 1 0.27 -0.15 0.01 -0.28 0.27 0.11 0.24 -0.20 0.00 12 6 0.16 -0.13 0.00 0.04 -0.13 -0.04 0.05 -0.14 0.00 13 1 0.05 -0.23 0.01 -0.14 -0.41 -0.20 -0.12 -0.33 0.01 14 1 0.27 -0.15 -0.01 0.28 -0.27 0.11 0.24 -0.20 0.00 15 6 -0.02 -0.04 0.00 -0.01 0.01 0.01 -0.13 0.09 0.00 16 6 -0.02 -0.04 0.00 0.01 -0.01 0.01 -0.13 0.09 0.00 17 1 -0.02 -0.04 0.00 0.01 -0.04 0.01 -0.12 0.08 -0.01 18 1 -0.02 -0.04 0.00 -0.01 0.04 0.01 -0.12 0.08 0.01 19 6 -0.04 -0.04 0.00 0.01 0.00 0.01 -0.06 0.04 0.00 20 6 -0.04 -0.04 0.00 -0.01 0.00 0.01 -0.06 0.04 0.00 21 8 -0.06 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 22 8 -0.07 -0.06 -0.02 0.03 -0.03 0.01 0.03 0.03 0.02 23 8 -0.07 -0.06 0.02 -0.03 0.03 0.01 0.03 0.03 -0.02 10 11 12 A' A" A" Frequencies -- 390.6273 446.5142 500.7897 Red. masses -- 11.0417 7.0410 2.1242 Frc consts -- 0.9927 0.8271 0.3139 IR Inten -- 19.5898 0.0299 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 0.05 -0.10 -0.01 0.07 -0.08 -0.03 2 6 0.06 -0.06 0.00 -0.06 0.04 0.00 -0.13 0.13 0.02 3 1 -0.10 0.12 0.03 0.05 -0.02 0.01 0.08 -0.10 -0.03 4 1 0.13 -0.15 0.00 -0.18 0.14 0.04 -0.40 0.42 0.06 5 6 0.06 -0.06 0.00 0.06 -0.04 0.00 0.13 -0.13 0.02 6 6 -0.05 0.04 -0.01 -0.05 0.10 -0.01 -0.07 0.08 -0.03 7 1 0.13 -0.15 0.00 0.18 -0.14 0.04 0.40 -0.42 0.06 8 1 -0.10 0.12 -0.03 -0.05 0.02 0.01 -0.08 0.10 -0.03 9 6 -0.02 -0.03 0.00 0.00 -0.05 0.07 0.02 0.02 0.00 10 1 -0.08 -0.10 0.01 0.04 -0.04 0.14 0.16 0.17 -0.01 11 1 0.05 -0.06 -0.01 -0.05 -0.05 0.03 -0.11 0.08 0.04 12 6 -0.02 -0.03 0.00 0.00 0.05 0.07 -0.02 -0.02 0.00 13 1 -0.08 -0.10 -0.01 -0.04 0.04 0.14 -0.16 -0.17 -0.01 14 1 0.05 -0.06 0.01 0.05 0.05 0.03 0.11 -0.08 0.04 15 6 0.10 0.16 0.02 -0.29 0.21 0.02 0.04 0.00 -0.01 16 6 0.10 0.16 -0.02 0.29 -0.21 0.02 -0.04 0.00 -0.01 17 1 0.12 0.20 -0.02 -0.34 0.10 0.17 0.09 -0.02 -0.07 18 1 0.12 0.20 0.02 0.34 -0.10 0.17 -0.09 0.02 -0.07 19 6 0.12 0.13 -0.01 0.26 -0.14 -0.07 -0.04 0.01 0.02 20 6 0.12 0.13 0.01 -0.26 0.14 -0.07 0.04 -0.01 0.02 21 8 0.16 0.24 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 22 8 -0.25 -0.31 -0.28 0.15 0.02 0.01 -0.03 -0.02 -0.01 23 8 -0.25 -0.31 0.28 -0.15 -0.02 0.01 0.03 0.02 -0.01 13 14 15 A" A" A' Frequencies -- 554.9053 581.9337 601.5184 Red. masses -- 6.2301 5.5736 5.5633 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4654 0.4682 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.12 0.10 0.07 0.04 -0.03 0.31 2 6 0.00 0.05 0.02 0.16 0.12 0.18 -0.16 -0.14 0.02 3 1 -0.02 0.01 0.01 -0.10 -0.01 0.07 0.06 -0.03 0.30 4 1 -0.08 0.15 0.00 0.21 0.19 0.03 -0.13 0.03 -0.19 5 6 0.00 -0.05 0.02 -0.16 -0.12 0.18 -0.16 -0.14 -0.02 6 6 -0.03 -0.01 0.00 -0.12 -0.10 0.07 0.04 -0.03 -0.31 7 1 0.08 -0.15 0.00 -0.21 -0.19 0.03 -0.13 0.03 0.19 8 1 0.02 -0.01 0.01 0.10 0.01 0.07 0.06 -0.03 -0.30 9 6 0.05 0.02 -0.05 0.21 0.05 -0.21 0.18 0.05 0.03 10 1 0.07 0.05 -0.05 0.19 -0.01 -0.14 0.24 0.22 -0.13 11 1 0.04 0.03 -0.02 0.32 0.02 -0.19 -0.08 0.12 -0.02 12 6 -0.05 -0.02 -0.05 -0.21 -0.05 -0.21 0.18 0.05 -0.03 13 1 -0.07 -0.05 -0.05 -0.19 0.01 -0.14 0.24 0.22 0.13 14 1 -0.04 -0.03 -0.02 -0.32 -0.02 -0.19 -0.08 0.12 0.02 15 6 -0.01 -0.19 0.14 -0.02 0.05 -0.01 -0.04 0.04 -0.01 16 6 0.01 0.19 0.14 0.02 -0.05 -0.01 -0.04 0.04 0.01 17 1 -0.10 -0.35 0.34 0.00 0.04 -0.03 -0.04 0.03 0.00 18 1 0.10 0.35 0.34 0.00 -0.04 -0.03 -0.04 0.03 0.00 19 6 0.06 0.23 -0.13 0.03 -0.07 0.01 -0.09 0.09 0.00 20 6 -0.06 -0.23 -0.13 -0.03 0.07 0.01 -0.09 0.09 0.00 21 8 0.00 0.00 -0.20 0.00 0.00 0.02 0.07 -0.02 0.00 22 8 0.10 0.18 0.10 0.00 -0.02 -0.02 0.02 -0.02 -0.01 23 8 -0.10 -0.18 0.10 0.00 0.02 -0.02 0.02 -0.02 0.01 16 17 18 A' A' A" Frequencies -- 674.2386 698.0872 734.4713 Red. masses -- 6.7816 12.1762 6.0606 Frc consts -- 1.8164 3.4961 1.9263 IR Inten -- 9.2693 0.8703 4.8102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.13 0.00 0.01 -0.02 -0.02 0.04 0.00 2 6 -0.03 -0.05 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 3 1 -0.13 0.23 0.17 0.01 0.01 -0.02 0.10 -0.12 -0.04 4 1 -0.07 0.07 -0.06 -0.01 0.02 0.01 -0.03 0.03 0.00 5 6 -0.03 -0.05 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 6 6 -0.02 0.02 -0.13 0.00 0.01 0.02 0.02 -0.04 0.00 7 1 -0.07 0.07 0.06 -0.01 0.02 -0.01 0.03 -0.03 0.00 8 1 -0.13 0.23 -0.17 0.01 0.01 0.02 -0.10 0.12 -0.04 9 6 0.04 0.06 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.04 -0.05 0.02 -0.01 -0.01 0.00 -0.04 -0.04 0.00 11 1 0.14 -0.02 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.04 0.06 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 13 1 -0.04 -0.05 -0.02 -0.01 -0.01 0.00 0.04 0.04 0.00 14 1 0.14 -0.02 0.09 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.09 0.05 0.03 -0.05 -0.11 0.03 0.07 -0.23 -0.20 16 6 -0.09 0.05 -0.03 -0.05 -0.11 -0.03 -0.07 0.23 -0.20 17 1 -0.12 0.29 -0.08 0.13 0.01 -0.25 0.16 -0.42 -0.22 18 1 -0.12 0.29 0.08 0.13 0.01 0.25 -0.16 0.42 -0.22 19 6 0.33 -0.27 -0.03 -0.04 0.05 -0.39 0.30 -0.09 0.06 20 6 0.33 -0.27 0.03 -0.04 0.05 0.39 -0.30 0.09 0.06 21 8 -0.16 0.12 0.00 0.27 0.31 0.00 0.00 0.00 0.03 22 8 -0.08 0.05 0.05 -0.07 -0.13 0.38 0.02 -0.09 0.11 23 8 -0.08 0.05 -0.05 -0.07 -0.13 -0.38 -0.02 0.09 0.11 19 20 21 A" A' A' Frequencies -- 771.5537 802.3590 819.7615 Red. masses -- 5.8260 1.1456 1.2139 Frc consts -- 2.0434 0.4345 0.4806 IR Inten -- 7.5883 72.0706 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.01 0.01 0.01 0.00 0.01 -0.03 2 6 -0.02 -0.04 -0.03 0.05 -0.04 -0.01 0.01 0.01 0.01 3 1 -0.10 0.19 0.06 -0.26 0.40 0.09 -0.01 0.03 -0.03 4 1 -0.07 0.01 -0.01 -0.32 0.33 0.06 0.04 -0.05 0.03 5 6 0.02 0.04 -0.03 0.05 -0.04 0.01 0.01 0.01 -0.01 6 6 0.00 0.02 0.03 -0.01 0.01 -0.01 0.00 0.01 0.03 7 1 0.07 -0.01 -0.01 -0.32 0.33 -0.06 0.04 -0.05 -0.03 8 1 0.10 -0.19 0.06 -0.26 0.40 -0.09 -0.01 0.03 0.03 9 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 -0.08 0.00 10 1 0.06 0.05 -0.02 0.03 0.06 -0.03 0.24 0.32 -0.26 11 1 -0.10 0.01 -0.03 -0.08 0.03 0.04 -0.31 0.15 0.27 12 6 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.08 0.00 13 1 -0.06 -0.05 -0.02 0.03 0.06 0.03 0.24 0.32 0.26 14 1 0.10 -0.01 -0.03 -0.08 0.03 -0.04 -0.31 0.15 -0.27 15 6 0.23 -0.02 0.24 0.03 -0.02 0.01 -0.02 0.01 -0.01 16 6 -0.23 0.02 0.24 0.03 -0.02 -0.01 -0.02 0.01 0.01 17 1 0.34 -0.24 0.22 0.09 -0.14 0.00 -0.16 0.22 0.04 18 1 -0.34 0.24 0.22 0.09 -0.14 0.00 -0.16 0.22 -0.04 19 6 0.08 -0.25 -0.05 -0.01 0.01 0.00 0.01 -0.01 0.00 20 6 -0.08 0.25 -0.05 -0.01 0.01 0.00 0.01 -0.01 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 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.08 -0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A" A' A" Frequencies -- 877.6047 891.8793 971.0721 Red. masses -- 1.5093 1.1532 1.4847 Frc consts -- 0.6849 0.5405 0.8249 IR Inten -- 1.2863 13.6480 1.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.08 -0.01 0.01 0.02 -0.01 0.01 0.05 2 6 -0.02 -0.08 -0.04 -0.04 0.05 -0.01 -0.09 0.00 -0.03 3 1 -0.28 0.51 0.18 -0.09 0.24 0.06 0.15 -0.18 0.01 4 1 -0.15 0.05 -0.01 0.28 -0.29 -0.06 0.13 -0.25 -0.03 5 6 0.02 0.08 -0.04 -0.04 0.05 0.01 0.09 0.00 -0.03 6 6 -0.01 0.03 0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 7 1 0.15 -0.05 -0.01 0.28 -0.29 0.06 -0.13 0.25 -0.03 8 1 0.28 -0.51 0.18 -0.09 0.24 -0.06 -0.15 0.18 0.01 9 6 0.06 -0.03 -0.02 0.00 -0.02 0.01 0.07 -0.02 -0.02 10 1 0.19 0.14 -0.03 0.02 0.06 -0.09 0.18 0.11 0.00 11 1 -0.11 0.03 -0.03 -0.07 0.04 0.08 -0.05 0.02 -0.02 12 6 -0.06 0.03 -0.02 0.00 -0.02 -0.01 -0.07 0.02 -0.02 13 1 -0.19 -0.14 -0.03 0.02 0.06 0.09 -0.18 -0.11 0.00 14 1 0.11 -0.03 -0.03 -0.07 0.04 -0.08 0.05 -0.02 -0.02 15 6 -0.02 0.00 -0.04 0.01 0.00 0.02 0.02 -0.06 -0.01 16 6 0.02 0.00 -0.04 0.01 0.00 -0.02 -0.02 0.06 -0.01 17 1 0.02 -0.02 -0.07 0.28 -0.38 -0.09 -0.32 0.41 0.16 18 1 -0.02 0.02 -0.07 0.28 -0.38 0.09 0.32 -0.41 0.16 19 6 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 20 6 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A' A" A" Frequencies -- 976.7483 984.8398 996.8711 Red. masses -- 1.3220 1.4605 2.0543 Frc consts -- 0.7431 0.8346 1.2028 IR Inten -- 0.0528 2.7358 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.04 0.01 -0.01 -0.01 -0.01 0.02 0.14 2 6 -0.05 0.02 0.00 -0.09 0.10 0.01 -0.07 -0.07 -0.07 3 1 -0.28 0.37 0.05 -0.07 0.15 0.03 0.28 -0.34 0.05 4 1 0.14 -0.20 0.00 0.39 -0.41 -0.04 -0.11 0.02 -0.11 5 6 -0.05 0.02 0.00 0.09 -0.10 0.01 0.07 0.07 -0.07 6 6 0.03 -0.07 0.04 -0.01 0.01 -0.01 0.01 -0.02 0.14 7 1 0.14 -0.20 0.00 -0.39 0.41 -0.04 0.11 -0.02 -0.11 8 1 -0.28 0.37 -0.05 0.07 -0.15 0.03 -0.28 0.34 0.05 9 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.03 0.06 -0.05 10 1 0.06 -0.03 0.15 0.04 0.03 -0.01 -0.13 -0.08 -0.14 11 1 0.05 -0.04 -0.17 -0.04 0.00 0.00 0.18 -0.02 -0.11 12 6 0.03 0.03 0.03 0.00 0.01 0.00 -0.03 -0.06 -0.05 13 1 0.06 -0.03 -0.15 -0.04 -0.03 -0.01 0.13 0.08 -0.14 14 1 0.05 -0.04 0.17 0.04 0.00 0.00 -0.18 0.02 -0.11 15 6 0.03 -0.01 0.00 -0.01 0.04 0.00 -0.04 0.05 0.01 16 6 0.03 -0.01 0.00 0.01 -0.04 0.00 0.04 -0.05 0.01 17 1 -0.23 0.26 0.17 0.22 -0.24 -0.13 0.22 -0.28 -0.11 18 1 -0.23 0.26 -0.17 -0.22 0.24 -0.13 -0.22 0.28 -0.11 19 6 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 20 6 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A" A' A" Frequencies -- 1059.1358 1063.8434 1068.9785 Red. masses -- 1.6385 2.0733 2.1185 Frc consts -- 1.0830 1.3825 1.4263 IR Inten -- 0.0544 1.9136 19.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.03 0.07 -0.01 0.06 0.00 -0.01 -0.02 2 6 -0.05 -0.02 0.00 0.02 0.01 -0.02 -0.02 0.00 0.00 3 1 -0.17 0.17 0.03 0.41 0.30 0.08 -0.06 0.06 0.00 4 1 -0.07 -0.13 0.15 0.09 0.06 -0.16 -0.02 -0.08 0.08 5 6 0.05 0.02 0.00 0.02 0.01 0.02 0.02 0.00 0.00 6 6 -0.03 0.06 -0.03 0.07 -0.01 -0.06 0.00 0.01 -0.02 7 1 0.07 0.13 0.15 0.09 0.06 0.16 0.02 0.08 0.08 8 1 0.17 -0.17 0.03 0.41 0.30 -0.08 0.06 -0.06 0.00 9 6 0.02 0.13 0.00 -0.12 -0.03 0.14 0.02 0.03 0.00 10 1 -0.24 -0.21 0.04 -0.08 -0.04 0.18 -0.02 -0.03 0.03 11 1 0.45 0.01 0.11 -0.08 -0.01 0.18 0.14 0.01 0.07 12 6 -0.02 -0.13 0.00 -0.12 -0.03 -0.14 -0.02 -0.03 0.00 13 1 0.24 0.21 0.04 -0.08 -0.04 -0.18 0.02 0.03 0.03 14 1 -0.45 -0.01 0.11 -0.08 -0.01 -0.18 -0.14 -0.01 0.07 15 6 0.04 0.00 0.00 0.04 0.01 0.01 -0.08 -0.08 -0.03 16 6 -0.04 0.00 0.00 0.04 0.01 -0.01 0.08 0.08 -0.03 17 1 -0.04 0.22 -0.03 -0.15 0.12 0.17 -0.23 -0.46 0.38 18 1 0.04 -0.22 -0.03 -0.15 0.12 -0.17 0.23 0.46 0.38 19 6 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.03 -0.03 20 6 -0.03 0.00 0.00 -0.01 0.00 0.01 0.05 0.03 -0.03 21 8 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.18 22 8 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 23 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 31 32 33 A' A' A" Frequencies -- 1096.0213 1099.5773 1101.8493 Red. masses -- 1.1749 5.1093 1.6995 Frc consts -- 0.8316 3.6397 1.2157 IR Inten -- 3.1992 2.8752 9.3932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 0.01 0.02 -0.08 0.06 -0.08 2 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 -0.05 0.00 3 1 -0.04 -0.13 -0.01 -0.09 -0.15 0.00 -0.02 -0.15 -0.11 4 1 -0.01 0.01 0.00 -0.02 0.01 0.03 -0.20 -0.15 0.36 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.05 0.00 6 6 -0.02 0.01 -0.01 -0.02 0.01 -0.02 0.08 -0.06 -0.08 7 1 -0.01 0.01 0.00 -0.02 0.01 -0.03 0.20 0.15 0.36 8 1 -0.04 -0.13 0.01 -0.09 -0.15 0.00 0.02 0.15 -0.11 9 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.02 0.01 10 1 -0.05 -0.01 -0.11 -0.04 0.00 -0.10 0.27 0.12 0.17 11 1 0.03 0.02 0.03 0.01 0.01 0.00 0.12 0.07 0.26 12 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.10 0.02 0.01 13 1 -0.05 -0.01 0.11 -0.04 0.00 0.10 -0.27 -0.12 0.17 14 1 0.03 0.02 -0.03 0.01 0.01 0.00 -0.12 -0.07 0.26 15 6 0.03 0.05 0.03 0.20 0.23 0.01 -0.01 0.04 0.02 16 6 0.03 0.05 -0.03 0.20 0.23 -0.01 0.01 -0.04 0.02 17 1 -0.22 -0.32 0.56 0.33 0.36 -0.23 0.14 -0.11 -0.09 18 1 -0.22 -0.32 -0.56 0.33 0.36 0.23 -0.14 0.11 -0.09 19 6 0.00 -0.03 0.00 -0.04 -0.01 -0.07 0.00 0.00 0.01 20 6 0.00 -0.03 0.00 -0.04 -0.01 0.07 0.00 0.00 0.01 21 8 0.01 0.02 0.00 -0.17 -0.23 0.00 0.00 0.00 -0.03 22 8 -0.01 -0.01 0.03 -0.04 -0.06 0.13 0.00 0.00 0.01 23 8 -0.01 -0.01 -0.03 -0.04 -0.06 -0.13 0.00 0.00 0.01 34 35 36 A' A" A' Frequencies -- 1160.6137 1167.4960 1182.3598 Red. masses -- 1.1602 1.1565 1.2246 Frc consts -- 0.9208 0.9287 1.0087 IR Inten -- 1.3457 3.2323 0.6707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.01 0.01 0.00 0.04 -0.02 0.04 2 6 0.03 0.03 0.03 0.00 0.00 -0.01 0.03 0.04 0.02 3 1 -0.08 -0.12 0.02 -0.12 -0.06 0.00 -0.38 -0.20 0.05 4 1 0.04 0.03 0.01 0.01 0.01 -0.03 0.22 0.21 -0.41 5 6 0.03 0.03 -0.03 0.00 0.00 -0.01 0.03 0.04 -0.02 6 6 -0.01 0.03 -0.03 0.01 -0.01 0.00 0.04 -0.02 -0.04 7 1 0.04 0.03 -0.01 -0.01 -0.01 -0.03 0.22 0.21 0.41 8 1 -0.08 -0.12 -0.02 0.12 0.06 0.00 -0.38 -0.20 -0.05 9 6 -0.02 -0.05 0.00 -0.02 0.08 0.00 -0.05 -0.01 -0.02 10 1 0.29 0.09 0.38 0.17 0.01 0.51 -0.12 -0.05 -0.10 11 1 -0.30 -0.09 -0.35 -0.08 -0.07 -0.41 -0.01 0.02 0.08 12 6 -0.02 -0.05 0.00 0.02 -0.08 0.00 -0.05 -0.01 0.02 13 1 0.29 0.09 -0.38 -0.17 -0.01 0.51 -0.12 -0.05 0.10 14 1 -0.30 -0.09 0.35 0.08 0.07 -0.41 -0.01 0.02 -0.08 15 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 16 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 17 1 0.01 -0.09 0.03 0.01 -0.02 0.00 -0.02 0.08 -0.03 18 1 0.01 -0.09 -0.03 -0.01 0.02 0.00 -0.02 0.08 0.03 19 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A" A' A" Frequencies -- 1198.6794 1203.1146 1208.2435 Red. masses -- 1.4800 1.5017 2.0227 Frc consts -- 1.2529 1.2807 1.7398 IR Inten -- 92.4353 0.8545 162.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.02 -0.03 0.09 0.01 0.02 -0.01 2 6 0.01 0.00 0.02 0.04 0.07 0.05 0.01 0.00 0.01 3 1 0.47 0.31 -0.01 -0.22 -0.11 0.10 0.42 0.25 -0.01 4 1 -0.09 -0.11 0.27 -0.10 -0.21 0.55 -0.09 -0.10 0.26 5 6 -0.01 0.00 0.02 0.04 0.07 -0.05 -0.01 0.00 0.01 6 6 -0.02 -0.01 -0.01 0.02 -0.03 -0.09 -0.01 -0.02 -0.01 7 1 0.09 0.11 0.27 -0.10 -0.21 -0.55 0.09 0.10 0.26 8 1 -0.47 -0.31 -0.01 -0.22 -0.11 -0.10 -0.42 -0.25 -0.01 9 6 -0.01 0.01 -0.01 -0.03 0.00 0.04 -0.01 0.01 -0.01 10 1 -0.04 -0.01 -0.04 -0.15 -0.07 -0.10 0.01 0.01 0.02 11 1 -0.06 -0.03 -0.18 -0.04 0.01 0.06 -0.07 -0.04 -0.19 12 6 0.01 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.01 -0.01 13 1 0.04 0.01 -0.04 -0.15 -0.07 0.10 -0.01 -0.01 0.02 14 1 0.06 0.03 -0.18 -0.04 0.01 -0.06 0.07 0.04 -0.19 15 6 -0.02 -0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 0.03 16 6 0.02 0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.03 17 1 -0.08 -0.11 0.12 -0.03 0.07 -0.01 0.11 0.21 -0.21 18 1 0.08 0.11 0.12 -0.03 0.07 0.01 -0.11 -0.21 -0.21 19 6 -0.05 -0.05 0.07 0.00 0.00 0.00 0.07 0.08 -0.10 20 6 0.05 0.05 0.07 0.00 0.00 0.00 -0.07 -0.08 -0.10 21 8 0.00 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 0.18 22 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 23 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 40 41 42 A' A" A" Frequencies -- 1242.7555 1303.9863 1335.8851 Red. masses -- 1.1073 2.6335 1.3208 Frc consts -- 1.0076 2.6383 1.3887 IR Inten -- 3.1991 0.0532 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.01 0.01 0.07 0.04 0.02 2 6 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.02 0.03 -0.06 3 1 -0.23 -0.12 -0.01 0.00 -0.03 0.00 -0.31 -0.20 0.02 4 1 -0.04 -0.03 0.04 -0.02 -0.03 0.07 -0.14 -0.18 0.39 5 6 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.06 6 6 0.00 0.01 0.02 0.00 -0.01 0.01 -0.07 -0.04 0.02 7 1 -0.04 -0.03 -0.04 0.02 0.03 0.07 0.14 0.18 0.39 8 1 -0.23 -0.12 0.01 0.00 0.03 0.00 0.31 0.20 0.02 9 6 0.00 0.00 0.05 0.00 0.00 0.01 0.01 -0.01 0.05 10 1 0.22 0.07 0.36 0.00 0.02 -0.03 -0.12 -0.02 -0.22 11 1 0.28 0.06 0.40 -0.02 -0.01 -0.05 -0.16 -0.05 -0.23 12 6 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 0.01 0.05 13 1 0.22 0.07 -0.36 0.00 -0.02 -0.03 0.12 0.02 -0.22 14 1 0.28 0.06 -0.40 0.02 0.01 -0.05 0.16 0.05 -0.23 15 6 0.00 0.01 -0.01 0.16 0.17 -0.09 -0.01 -0.01 0.00 16 6 0.00 0.01 0.01 -0.16 -0.17 -0.09 0.01 0.01 0.00 17 1 0.02 -0.05 0.00 -0.21 -0.21 0.57 0.00 0.02 -0.03 18 1 0.02 -0.05 0.00 0.21 0.21 0.57 0.00 -0.02 -0.03 19 6 0.00 0.00 0.00 0.05 0.07 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.07 -0.03 0.00 0.00 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 0.00 -0.02 -0.02 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.02 0.05 0.00 0.00 0.00 43 44 45 A' A" A' Frequencies -- 1391.5083 1401.5278 1409.3894 Red. masses -- 8.1499 1.1166 3.5027 Frc consts -- 9.2976 1.2923 4.0994 IR Inten -- 220.3958 5.3832 1.5341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.04 0.01 -0.09 2 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.03 3 1 -0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.35 -0.14 -0.07 4 1 0.02 0.00 0.00 0.02 0.03 -0.06 -0.01 0.04 -0.11 5 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 0.03 6 6 -0.01 -0.01 0.00 0.02 0.00 -0.02 -0.04 0.01 0.09 7 1 0.02 0.00 0.00 -0.02 -0.03 -0.06 -0.01 0.04 0.11 8 1 -0.02 -0.01 -0.01 0.01 0.00 -0.02 -0.35 -0.14 0.07 9 6 -0.01 0.00 0.02 -0.03 -0.01 0.06 0.12 0.03 0.29 10 1 0.05 0.10 -0.08 0.19 0.35 -0.25 -0.19 -0.07 -0.19 11 1 0.13 -0.06 -0.04 0.39 -0.23 -0.24 -0.27 -0.05 -0.27 12 6 -0.01 0.00 -0.02 0.03 0.01 0.06 0.12 0.03 -0.29 13 1 0.05 0.10 0.08 -0.19 -0.35 -0.25 -0.19 -0.07 0.19 14 1 0.13 -0.06 0.04 -0.39 0.23 -0.24 -0.27 -0.05 0.27 15 6 -0.09 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.09 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.20 -0.23 0.25 0.00 0.00 -0.01 0.02 -0.01 -0.01 18 1 -0.20 -0.23 -0.25 0.00 0.00 -0.01 0.02 -0.01 0.01 19 6 0.26 0.33 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.26 0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.20 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 1415.1853 1442.3785 1470.8740 Red. masses -- 1.1212 2.2877 6.0545 Frc consts -- 1.3230 2.8042 7.7176 IR Inten -- 3.2390 2.8738 95.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.08 -0.02 -0.07 -0.18 -0.02 0.06 2 6 0.01 0.01 0.01 -0.02 -0.03 0.05 0.06 0.07 -0.15 3 1 -0.01 0.00 0.01 0.02 0.05 -0.07 0.11 -0.13 0.01 4 1 0.01 0.01 0.00 0.07 0.11 -0.23 0.06 -0.01 -0.06 5 6 0.01 0.01 -0.01 0.02 0.03 0.05 0.06 0.07 0.15 6 6 0.00 0.00 -0.01 0.08 0.02 -0.07 -0.18 -0.02 -0.06 7 1 0.01 0.01 0.00 -0.07 -0.11 -0.23 0.06 -0.01 0.06 8 1 -0.01 0.00 -0.01 -0.02 -0.05 -0.07 0.11 -0.13 -0.01 9 6 -0.05 -0.01 0.04 0.17 0.05 0.10 0.06 0.00 -0.01 10 1 0.19 0.35 -0.25 -0.23 -0.15 -0.28 0.17 0.04 0.19 11 1 0.40 -0.23 -0.24 -0.32 0.02 -0.33 0.08 0.02 0.11 12 6 -0.05 -0.01 -0.04 -0.17 -0.05 0.10 0.06 0.00 0.01 13 1 0.19 0.35 0.25 0.23 0.15 -0.28 0.17 0.04 -0.19 14 1 0.40 -0.23 0.24 0.32 -0.02 -0.33 0.08 0.02 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 -0.38 17 1 0.01 0.02 -0.01 0.01 -0.02 0.00 0.07 0.37 0.07 18 1 0.01 0.02 0.01 -0.01 0.02 0.00 0.07 0.37 -0.07 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.01 0.03 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 21 8 0.01 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 -- 1544.1327 1665.8053 1691.8964 Red. masses -- 4.5780 9.5878 8.3911 Frc consts -- 6.4313 15.6754 14.1520 IR Inten -- 1.9063 14.3256 17.1364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.17 0.01 0.16 0.11 -0.12 0.31 0.26 -0.13 2 6 0.08 0.09 0.24 -0.12 -0.14 0.44 -0.23 -0.25 0.19 3 1 0.29 0.25 0.05 0.08 0.10 -0.10 -0.13 -0.04 -0.15 4 1 0.23 0.26 -0.15 0.00 0.08 0.02 -0.03 0.02 -0.31 5 6 0.08 0.09 -0.24 -0.12 -0.14 -0.44 0.23 0.25 0.19 6 6 -0.22 -0.17 -0.01 0.16 0.11 0.12 -0.31 -0.26 -0.13 7 1 0.23 0.26 0.15 0.00 0.08 -0.02 0.03 -0.02 -0.31 8 1 0.29 0.25 -0.05 0.08 0.10 0.10 0.13 0.04 -0.15 9 6 0.08 0.03 0.03 -0.03 0.00 0.02 -0.08 -0.03 -0.01 10 1 0.05 0.00 0.08 -0.08 -0.04 -0.08 -0.04 -0.03 -0.01 11 1 0.13 0.03 0.12 -0.11 0.01 -0.08 -0.15 0.01 -0.05 12 6 0.08 0.03 -0.03 -0.03 0.00 -0.02 0.08 0.03 -0.01 13 1 0.05 0.00 -0.08 -0.08 -0.04 0.08 0.04 0.03 -0.01 14 1 0.13 0.03 -0.12 -0.11 0.01 0.08 0.15 -0.01 -0.05 15 6 0.00 0.01 -0.07 -0.03 0.01 0.33 -0.01 0.01 0.00 16 6 0.00 0.01 0.07 -0.03 0.01 -0.33 0.01 -0.01 0.00 17 1 -0.01 -0.07 -0.02 0.18 0.09 0.05 0.00 0.01 0.00 18 1 -0.01 -0.07 0.02 0.18 0.09 -0.05 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 2098.6496 2176.0264 2980.7475 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9080 5.6899 IR Inten -- 632.3444 202.2870 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 0.02 -0.06 0.00 10 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.38 0.34 0.18 11 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.14 0.40 -0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.38 -0.34 0.18 14 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.14 -0.40 -0.16 15 6 0.03 0.03 -0.04 -0.04 -0.05 -0.01 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.04 -0.04 -0.05 0.01 0.00 0.00 0.00 17 1 -0.03 0.00 0.02 -0.04 -0.02 -0.07 0.00 0.00 0.00 18 1 0.03 0.00 0.02 -0.04 -0.02 0.07 0.00 0.00 0.00 19 6 0.19 0.26 0.49 0.17 0.23 0.53 0.00 0.00 0.00 20 6 -0.19 -0.26 0.49 0.17 0.23 -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 0.11 0.15 -0.34 -0.10 -0.14 0.31 0.00 0.00 0.00 23 8 -0.11 -0.15 -0.34 -0.10 -0.14 -0.31 0.00 0.00 0.00 55 56 57 A' A' A" Frequencies -- 3003.4215 3071.9575 3073.1941 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.1014 11.7148 4.7072 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 0.00 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 0.00 0.00 0.00 0.00 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 -0.02 0.06 0.00 -0.03 -0.02 0.02 -0.03 -0.01 0.03 10 1 0.39 -0.34 -0.19 0.30 -0.30 -0.13 0.31 -0.31 -0.14 11 1 -0.14 -0.38 0.16 0.14 0.50 -0.18 0.13 0.49 -0.18 12 6 -0.02 0.06 0.00 -0.03 -0.02 -0.02 0.03 0.01 0.03 13 1 0.39 -0.34 0.19 0.30 -0.30 0.13 -0.31 0.31 -0.14 14 1 -0.14 -0.38 -0.16 0.14 0.50 0.18 -0.13 -0.49 -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 -- 3165.2027 3166.3695 3186.6527 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6845 4.6756 32.5402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 -0.03 3 1 0.07 -0.10 0.69 0.07 -0.10 0.68 0.01 -0.02 0.11 4 1 -0.07 -0.06 -0.06 -0.10 -0.08 -0.08 0.46 0.39 0.35 5 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.04 0.03 -0.03 6 6 0.00 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 7 1 0.07 0.06 -0.06 -0.10 -0.08 0.08 -0.46 -0.39 0.35 8 1 -0.07 0.10 0.69 0.07 -0.10 -0.68 -0.01 0.02 0.11 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 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 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 -- 3196.8533 3224.4469 3230.5478 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6194 6.6845 IR Inten -- 59.2328 46.3123 82.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 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 0.01 -0.02 0.14 0.00 0.00 0.01 0.00 0.00 0.02 4 1 0.45 0.38 0.35 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.45 0.38 -0.35 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 0.01 -0.02 -0.14 0.00 0.00 0.01 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 0.00 -0.01 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 0.00 -0.01 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 0.52 0.24 0.41 0.52 0.23 0.41 18 1 -0.02 -0.01 0.02 -0.52 -0.24 0.41 0.52 0.23 -0.41 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 -- 1479.213342048.710402671.89347 X -0.00254 0.00000 1.00000 Y 1.00000 0.00000 0.00254 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) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88092 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.7 (Joules/Mol) 116.27765 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.24 200.31 241.00 314.97 (Kelvin) 337.73 370.95 517.13 562.02 642.43 720.52 798.38 837.27 865.45 970.08 1004.39 1056.74 1110.09 1154.41 1179.45 1262.68 1283.21 1397.15 1405.32 1416.96 1434.27 1523.86 1530.63 1538.02 1576.93 1582.04 1585.31 1669.86 1679.76 1701.15 1724.63 1731.01 1738.39 1788.05 1876.14 1922.04 2002.07 2016.48 2027.79 2036.13 2075.26 2116.26 2221.66 2396.72 2434.26 3019.48 3130.81 4288.63 4321.25 4419.86 4421.64 4554.02 4555.69 4584.88 4599.55 4639.25 4648.03 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165238D-68 -68.781891 -158.376158 Total V=0 0.281916D+17 16.450120 37.877801 Vib (Bot) 0.173693D-82 -82.760219 -190.562446 Vib (Bot) 1 0.339506D+01 0.530847 1.222321 Vib (Bot) 2 0.164811D+01 0.216985 0.499627 Vib (Bot) 3 0.146082D+01 0.164597 0.379000 Vib (Bot) 4 0.120410D+01 0.080661 0.185729 Vib (Bot) 5 0.903961D+00 -0.043850 -0.100969 Vib (Bot) 6 0.837325D+00 -0.077106 -0.177543 Vib (Bot) 7 0.754161D+00 -0.122536 -0.282150 Vib (Bot) 8 0.510151D+00 -0.292301 -0.673048 Vib (Bot) 9 0.459391D+00 -0.337818 -0.777854 Vib (Bot) 10 0.385142D+00 -0.414379 -0.954142 Vib (Bot) 11 0.327958D+00 -0.484182 -1.114870 Vib (Bot) 12 0.281476D+00 -0.550558 -1.267707 Vib (Bot) 13 0.261348D+00 -0.582782 -1.341904 Vib (Bot) 14 0.247850D+00 -0.605811 -1.394930 Vib (V=0) 0.296342D+03 2.471793 5.691513 Vib (V=0) 1 0.393168D+01 0.594578 1.369067 Vib (V=0) 2 0.222228D+01 0.346799 0.798534 Vib (V=0) 3 0.204402D+01 0.310485 0.714919 Vib (V=0) 4 0.180378D+01 0.256184 0.589886 Vib (V=0) 5 0.153303D+01 0.185550 0.427245 Vib (V=0) 6 0.147525D+01 0.168866 0.388828 Vib (V=0) 7 0.140485D+01 0.147631 0.339933 Vib (V=0) 8 0.121432D+01 0.084333 0.194185 Vib (V=0) 9 0.117900D+01 0.071513 0.164666 Vib (V=0) 10 0.113114D+01 0.053515 0.123224 Vib (V=0) 11 0.109796D+01 0.040587 0.093454 Vib (V=0) 12 0.107378D+01 0.030917 0.071190 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101862D+07 6.008012 13.833958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025052 -0.000050041 0.000025489 2 6 0.000039361 0.000043303 -0.000038676 3 1 -0.000002246 0.000002852 0.000000921 4 1 0.000001168 -0.000000025 -0.000000796 5 6 0.000039361 0.000043303 0.000038676 6 6 -0.000025052 -0.000050041 -0.000025489 7 1 0.000001168 -0.000000025 0.000000796 8 1 -0.000002246 0.000002852 -0.000000921 9 6 0.000002970 -0.000000059 -0.000002097 10 1 -0.000000792 -0.000002112 0.000002390 11 1 0.000001440 -0.000001895 -0.000001901 12 6 0.000002970 -0.000000059 0.000002097 13 1 -0.000000792 -0.000002112 -0.000002390 14 1 0.000001440 -0.000001895 0.000001901 15 6 -0.000003550 -0.000004204 0.000077135 16 6 -0.000003550 -0.000004204 -0.000077135 17 1 -0.000011907 0.000012709 0.000004075 18 1 -0.000011907 0.000012709 -0.000004075 19 6 -0.000001244 -0.000002997 0.000007498 20 6 -0.000001244 -0.000002997 -0.000007498 21 8 -0.000004648 0.000008801 0.000000000 22 8 0.000002176 -0.000001931 -0.000000914 23 8 0.000002176 -0.000001931 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077135 RMS 0.000020974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066495 RMS 0.000009758 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 --- -0.06894 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02719 0.03329 0.03390 Eigenvalues --- 0.03488 0.03513 0.03671 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12005 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25816 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37292 0.38077 0.38877 0.39481 0.40229 Eigenvalues --- 0.40623 0.43481 0.50261 0.53264 0.60948 Eigenvalues --- 0.67511 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D67 D69 1 0.56838 0.56838 -0.14905 0.13626 -0.13626 R1 R7 R6 D30 D4 1 -0.13098 -0.13098 0.12990 -0.11393 0.11393 Angle between quadratic step and forces= 75.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011703 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.02D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 0.00007 0.00000 0.00008 0.00008 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81524 R4 4.10132 -0.00002 0.00000 0.00013 0.00013 4.10145 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R7 2.63491 0.00007 0.00000 0.00008 0.00008 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81524 R11 4.10132 -0.00002 0.00000 0.00013 0.00013 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R14 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.66463 0.00006 0.00000 0.00009 0.00009 2.66472 R18 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R19 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R20 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R22 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A2 2.08901 0.00000 0.00000 0.00005 0.00005 2.08907 A3 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.70255 0.00000 0.00000 0.00008 0.00008 1.70263 A6 1.74195 -0.00001 0.00000 -0.00011 -0.00011 1.74184 A7 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A8 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A9 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A10 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A12 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A13 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A14 2.08901 0.00000 0.00000 0.00005 0.00005 2.08907 A15 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70255 0.00000 0.00000 0.00008 0.00008 1.70263 A18 1.74195 -0.00001 0.00000 -0.00011 -0.00011 1.74184 A19 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A20 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A21 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A22 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A23 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A24 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A25 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A26 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A27 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A28 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A29 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A32 1.56457 -0.00001 0.00000 -0.00034 -0.00034 1.56423 A33 1.73806 0.00001 0.00000 0.00010 0.00010 1.73816 A34 2.19869 0.00001 0.00000 0.00009 0.00009 2.19878 A35 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A36 2.10148 0.00000 0.00000 0.00008 0.00008 2.10155 A37 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A38 1.56457 -0.00001 0.00000 -0.00034 -0.00034 1.56423 A39 1.73806 0.00001 0.00000 0.00010 0.00010 1.73816 A40 2.19869 0.00001 0.00000 0.00009 0.00009 2.19878 A41 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A42 2.10148 0.00000 0.00000 0.00008 0.00008 2.10155 A43 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00001 0.00000 0.00000 0.00000 1.88351 D1 -0.02352 0.00000 0.00000 0.00010 0.00010 -0.02342 D2 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D3 2.71090 0.00000 0.00000 0.00014 0.00014 2.71104 D4 -0.59982 0.00000 0.00000 0.00015 0.00015 -0.59968 D5 -1.77606 0.00000 0.00000 0.00002 0.00002 -1.77605 D6 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D7 -1.53254 0.00000 0.00000 -0.00020 -0.00020 -1.53274 D8 2.73748 0.00000 0.00000 -0.00018 -0.00018 2.73730 D9 0.57398 0.00000 0.00000 -0.00013 -0.00013 0.57385 D10 1.22007 0.00000 0.00000 -0.00017 -0.00017 1.21990 D11 -0.79309 0.00000 0.00000 -0.00015 -0.00015 -0.79324 D12 -2.95659 0.00000 0.00000 -0.00010 -0.00010 -2.95669 D13 3.02493 0.00000 0.00000 -0.00013 -0.00013 3.02479 D14 1.01176 0.00000 0.00000 -0.00011 -0.00011 1.01165 D15 -1.15173 0.00000 0.00000 -0.00007 -0.00007 -1.15180 D16 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D17 1.19551 0.00000 0.00000 -0.00004 -0.00004 1.19547 D18 -2.97909 0.00000 0.00000 -0.00002 -0.00002 -2.97911 D19 3.13096 0.00000 0.00000 0.00002 0.00002 3.13099 D20 -0.92056 0.00000 0.00000 -0.00001 -0.00001 -0.92058 D21 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D22 1.07159 0.00000 0.00000 0.00003 0.00003 1.07162 D23 -2.97994 0.00000 0.00000 -0.00001 -0.00001 -2.97995 D24 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D27 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94894 0.00000 0.00000 -0.00010 -0.00010 -2.94904 D30 0.59982 0.00000 0.00000 -0.00015 -0.00015 0.59968 D31 -1.19640 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D32 0.02352 0.00000 0.00000 -0.00010 -0.00010 0.02342 D33 -2.71090 0.00000 0.00000 -0.00014 -0.00014 -2.71104 D34 1.77606 0.00000 0.00000 -0.00002 -0.00002 1.77605 D35 -0.57398 0.00000 0.00000 0.00013 0.00013 -0.57385 D36 1.53254 0.00000 0.00000 0.00020 0.00020 1.53274 D37 -2.73748 0.00000 0.00000 0.00018 0.00018 -2.73730 D38 2.95659 0.00000 0.00000 0.00010 0.00010 2.95669 D39 -1.22007 0.00000 0.00000 0.00017 0.00017 -1.21990 D40 0.79309 0.00000 0.00000 0.00015 0.00015 0.79324 D41 1.15173 0.00000 0.00000 0.00007 0.00007 1.15180 D42 -3.02493 0.00000 0.00000 0.00013 0.00013 -3.02479 D43 -1.01176 0.00000 0.00000 0.00011 0.00011 -1.01165 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 -1.19551 0.00000 0.00000 0.00004 0.00004 -1.19547 D46 2.97909 0.00000 0.00000 0.00002 0.00002 2.97911 D47 -3.13096 0.00000 0.00000 -0.00002 -0.00002 -3.13099 D48 0.92056 0.00000 0.00000 0.00001 0.00001 0.92058 D49 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D50 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D51 2.97994 0.00000 0.00000 0.00001 0.00001 2.97995 D52 0.87135 0.00000 0.00000 -0.00002 -0.00002 0.87134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08832 0.00000 0.00000 -0.00006 -0.00006 -2.08838 D55 2.16558 0.00000 0.00000 -0.00004 -0.00004 2.16554 D56 2.08832 0.00000 0.00000 0.00006 0.00006 2.08838 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02929 0.00000 0.00000 0.00003 0.00003 -2.02927 D59 -2.16558 0.00000 0.00000 0.00004 0.00004 -2.16554 D60 2.02929 0.00000 0.00000 -0.00003 -0.00003 2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.79258 -0.00001 0.00000 -0.00042 -0.00042 1.79216 D64 -1.85296 0.00000 0.00000 -0.00010 -0.00010 -1.85306 D65 -1.79258 0.00001 0.00000 0.00042 0.00042 -1.79216 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.63765 0.00000 0.00000 0.00032 0.00032 2.63797 D68 1.85296 0.00000 0.00000 0.00010 0.00010 1.85306 D69 -2.63765 0.00000 0.00000 -0.00032 -0.00032 -2.63797 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.93936 0.00000 0.00000 -0.00012 -0.00012 1.93924 D72 -1.20511 0.00000 0.00000 -0.00016 -0.00016 -1.20527 D73 -0.00978 0.00000 0.00000 -0.00014 -0.00014 -0.00992 D74 3.12893 0.00000 0.00000 -0.00018 -0.00018 3.12875 D75 -2.68114 -0.00001 0.00000 -0.00045 -0.00045 -2.68159 D76 0.45757 0.00000 0.00000 -0.00049 -0.00049 0.45709 D77 -1.93936 0.00000 0.00000 0.00012 0.00012 -1.93924 D78 1.20511 0.00000 0.00000 0.00016 0.00016 1.20527 D79 0.00978 0.00000 0.00000 0.00014 0.00014 0.00992 D80 -3.12893 0.00000 0.00000 0.00018 0.00018 -3.12875 D81 2.68114 0.00001 0.00000 0.00045 0.00045 2.68159 D82 -0.45757 0.00000 0.00000 0.00049 0.00049 -0.45709 D83 -0.01591 0.00000 0.00000 -0.00023 -0.00023 -0.01613 D84 3.12341 0.00000 0.00000 -0.00026 -0.00026 3.12316 D85 0.01591 0.00000 0.00000 0.00023 0.00023 0.01613 D86 -3.12341 0.00000 0.00000 0.00026 0.00026 -3.12316 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.572679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1703 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3943 -DE/DX = 0.0001 ! ! R8 R(5,7) 1.0995 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(6,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(6,16) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4101 -DE/DX = 0.0001 ! ! R18 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4844 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6917 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.7353 -DE/DX = 0.0 ! ! A4 A(3,1,9) 115.8573 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.5491 -DE/DX = 0.0 ! ! A6 A(9,1,15) 99.8061 -DE/DX = 0.0 ! ! A7 A(1,2,4) 120.7687 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.1161 -DE/DX = 0.0 ! ! A9 A(4,2,5) 120.3943 -DE/DX = 0.0 ! ! A10 A(2,5,6) 118.1161 -DE/DX = 0.0 ! ! A11 A(2,5,7) 120.3943 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7687 -DE/DX = 0.0 ! ! A13 A(5,6,8) 120.4844 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.6917 -DE/DX = 0.0 ! ! A15 A(5,6,16) 92.7353 -DE/DX = 0.0 ! ! A16 A(8,6,12) 115.8573 -DE/DX = 0.0 ! ! A17 A(8,6,16) 97.5491 -DE/DX = 0.0 ! ! A18 A(12,6,16) 99.8061 -DE/DX = 0.0 ! ! A19 A(1,9,10) 107.3136 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.247 -DE/DX = 0.0 ! ! A21 A(1,9,12) 113.5163 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2866 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1546 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0276 -DE/DX = 0.0 ! ! A25 A(6,12,9) 113.5163 -DE/DX = 0.0 ! ! A26 A(6,12,13) 107.3136 -DE/DX = 0.0 ! ! A27 A(6,12,14) 110.247 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1546 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0276 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2866 -DE/DX = 0.0 ! ! A31 A(1,15,16) 107.4396 -DE/DX = 0.0 ! ! A32 A(1,15,17) 89.6433 -DE/DX = 0.0 ! ! A33 A(1,15,20) 99.5835 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9754 -DE/DX = 0.0 ! ! A35 A(16,15,20) 106.9873 -DE/DX = 0.0 ! ! A36 A(17,15,20) 120.4057 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.4396 -DE/DX = 0.0 ! ! A38 A(6,16,18) 89.6433 -DE/DX = 0.0 ! ! A39 A(6,16,19) 99.5835 -DE/DX = 0.0 ! ! A40 A(15,16,18) 125.9754 -DE/DX = 0.0 ! ! A41 A(15,16,19) 106.9873 -DE/DX = 0.0 ! ! A42 A(18,16,19) 120.4057 -DE/DX = 0.0 ! ! A43 A(16,19,21) 109.0499 -DE/DX = 0.0 ! ! A44 A(16,19,23) 134.8503 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0996 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.0499 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.8503 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0996 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.3475 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 168.9619 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 155.3232 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -34.3674 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) -101.7608 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) 68.5485 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -87.8082 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.8459 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.8868 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 69.9051 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -45.4408 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -169.3999 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 173.3155 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 57.9696 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -65.9895 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -59.367 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 68.4976 -DE/DX = 0.0 ! ! D18 D(2,1,15,20) -170.6891 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 179.391 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -52.7444 -DE/DX = 0.0 ! ! D21 D(3,1,15,20) 68.0689 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 61.3974 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -170.738 -DE/DX = 0.0 ! ! D24 D(9,1,15,20) -49.9248 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -170.347 -DE/DX = 0.0 ! ! D27 D(4,2,5,6) 170.347 -DE/DX = 0.0 ! ! D28 D(4,2,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,5,6,8) -168.9619 -DE/DX = 0.0 ! ! D30 D(2,5,6,12) 34.3674 -DE/DX = 0.0 ! ! D31 D(2,5,6,16) -68.5485 -DE/DX = 0.0 ! ! D32 D(7,5,6,8) 1.3475 -DE/DX = 0.0 ! ! D33 D(7,5,6,12) -155.3232 -DE/DX = 0.0 ! ! D34 D(7,5,6,16) 101.7608 -DE/DX = 0.0 ! ! D35 D(5,6,12,9) -32.8868 -DE/DX = 0.0 ! ! D36 D(5,6,12,13) 87.8082 -DE/DX = 0.0 ! ! D37 D(5,6,12,14) -156.8459 -DE/DX = 0.0 ! ! D38 D(8,6,12,9) 169.3999 -DE/DX = 0.0 ! ! D39 D(8,6,12,13) -69.9051 -DE/DX = 0.0 ! ! D40 D(8,6,12,14) 45.4408 -DE/DX = 0.0 ! ! D41 D(16,6,12,9) 65.9895 -DE/DX = 0.0 ! ! D42 D(16,6,12,13) -173.3155 -DE/DX = 0.0 ! ! D43 D(16,6,12,14) -57.9696 -DE/DX = 0.0 ! ! D44 D(5,6,16,15) 59.367 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) -68.4976 -DE/DX = 0.0 ! ! D46 D(5,6,16,19) 170.6891 -DE/DX = 0.0 ! ! D47 D(8,6,16,15) -179.391 -DE/DX = 0.0 ! ! D48 D(8,6,16,18) 52.7444 -DE/DX = 0.0 ! ! D49 D(8,6,16,19) -68.0689 -DE/DX = 0.0 ! ! D50 D(12,6,16,15) -61.3974 -DE/DX = 0.0 ! ! D51 D(12,6,16,18) 170.738 -DE/DX = 0.0 ! ! D52 D(12,6,16,19) 49.9248 -DE/DX = 0.0 ! ! D53 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -119.6518 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 124.0783 -DE/DX = 0.0 ! ! D56 D(10,9,12,6) 119.6518 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.2699 -DE/DX = 0.0 ! ! D59 D(11,9,12,6) -124.0783 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.2699 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(1,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(1,15,16,18) 102.7072 -DE/DX = 0.0 ! ! D64 D(1,15,16,19) -106.1667 -DE/DX = 0.0 ! ! D65 D(17,15,16,6) -102.7072 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 151.1261 -DE/DX = 0.0 ! ! D68 D(20,15,16,6) 106.1667 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -151.1261 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D71 D(1,15,20,21) 111.1172 -DE/DX = 0.0 ! ! D72 D(1,15,20,22) -69.0479 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -0.5606 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 179.2743 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -153.6178 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 26.2171 -DE/DX = 0.0 ! ! D77 D(6,16,19,21) -111.1172 -DE/DX = 0.0 ! ! D78 D(6,16,19,23) 69.0479 -DE/DX = 0.0 ! ! D79 D(15,16,19,21) 0.5606 -DE/DX = 0.0 ! ! D80 D(15,16,19,23) -179.2743 -DE/DX = 0.0 ! ! D81 D(18,16,19,21) 153.6178 -DE/DX = 0.0 ! ! D82 D(18,16,19,23) -26.2171 -DE/DX = 0.0 ! ! D83 D(16,19,21,20) -0.9113 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.9584 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 0.9113 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -178.9584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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,-0.1328014958,1.3690485029,1.3554791396|C,0.6 662642426,2.3038709222,0.6983852861|H,-0.0295324471,1.2099612192,2.441 2888056|H,1.3946351535,2.911242523,1.254668855|C,0.6662642426,2.303870 9222,-0.6983852859|C,-0.1328014958,1.369048503,-1.3554791395|H,1.39463 51535,2.9112425231,-1.2546688547|H,-0.0295324471,1.2099612194,-2.44128 88055|C,-1.438129221,0.9663125542,0.7610433783|H,-2.2136004804,1.69456 7142,1.1305584587|H,-1.7456804326,-0.0439523151,1.1459876282|C,-1.4381 29221,0.9663125543,-0.7610433782|H,-2.2136004804,1.6945671421,-1.13055 84585|H,-1.7456804326,-0.043952315,-1.1459876282|C,1.0988099472,-0.295 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GORDON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:17:35 2015.